REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gwj_1_E DATA FIRST_RESID 8 DATA SEQUENCE HVLKTKDVDT VFVERQKKVL SLFQDVDQLN TNDEYYKIGK DYDIEANIDN DATA SEQUENCE YTNKKAVEDF LKMYRCGFLP KYNEFSVFHD KLRDEAIALF HLFYYAKDFD DATA SEQUENCE TFYKSAAFAR VHLNQGQFLY AYYIAIIQRK DTYGIVLPAP YEIYPELFVN DATA SEQUENCE IDTTYKMFRT KMQNGLINPE AAVEYGIVKE DNHYVYYSNY SNAITYYNEE DATA SEQUENCE QRLAYFTEDI GLNAYYFFFH IHLPFWWTAE KYGNLKERRG EMYHYFYDQL DATA SEQUENCE LTRYYFERLT NGLGTIPEFS WYSPVKTGHY PLLTSYYTPF SQRPNFYNVH DATA SEQUENCE SEENYEKIRF LDAYENYFVQ ALQKGVFEGF GQTIYLNDSK ANSFVGNYWQ DATA SEQUENCE DNADLYGEEV TKDYQRSYEI VARQVLGAAP KPFDKYTFMP SALDFYQTSL DATA SEQUENCE RDPTFYQLYN RIIGYFNQFK QYLEPHSQEK LHFVGVKVNN VVVDKLVTFF DATA SEQUENCE EYYDFDATNT VFLTEEELKT KYPHNLKVRQ PRLNHQPFNI NIDIKADVAT DATA SEQUENCE DAVVKIFMGP KYNENGFPIT LENDWMKFFE MDWFTHKITP GQNTIVRNSN DATA SEQUENCE EFVIFKEDSL PSTELYKLLE KGKVPFDMSE DFGYLPKRLM LPRGTKGGFP DATA SEQUENCE FQFVVFVYPF ESTTKNLTPY EKFMIDNKPL GYPFDRPVDT SCFKQPNIFF DATA SEQUENCE RDVSVYHEGE YHAYEYNVPA YFSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.334 175.328 0.010 0.000 0.993 8 H CA 0.000 56.049 56.048 0.001 0.000 1.023 8 H CB 0.000 29.767 29.762 0.008 0.000 1.292 9 V N 5.674 125.403 119.914 -0.308 0.000 2.617 9 V HA 0.348 4.465 4.120 -0.004 0.000 0.298 9 V C 0.552 176.405 176.094 -0.402 0.000 1.048 9 V CA -0.860 61.273 62.300 -0.279 0.000 0.964 9 V CB 1.519 33.263 31.823 -0.131 0.000 1.004 9 V HN 0.691 nan 8.190 nan 0.000 0.466 10 L N 1.215 122.287 121.223 -0.252 0.000 2.276 10 L HA 0.603 4.940 4.340 -0.004 0.000 0.286 10 L C 0.158 176.986 176.870 -0.070 0.000 1.061 10 L CA -0.506 54.241 54.840 -0.155 0.000 0.807 10 L CB 0.476 42.500 42.059 -0.060 0.000 1.177 10 L HN 0.572 nan 8.230 nan 0.000 0.429 11 K N 2.448 122.826 120.400 -0.036 0.000 2.451 11 K HA 0.120 4.438 4.320 -0.004 0.000 0.280 11 K C -0.132 176.489 176.600 0.034 0.000 1.020 11 K CA 0.113 56.377 56.287 -0.037 0.000 1.008 11 K CB 0.680 33.136 32.500 -0.073 0.000 0.917 11 K HN 0.888 nan 8.250 nan 0.000 0.478 12 T N 2.890 117.443 114.554 -0.002 0.000 2.942 12 T HA 0.413 4.760 4.350 -0.004 0.000 0.289 12 T C -1.441 173.289 174.700 0.049 0.000 1.044 12 T CA -0.829 61.295 62.100 0.039 0.000 1.023 12 T CB 1.077 69.947 68.868 0.002 0.000 1.123 12 T HN 0.655 nan 8.240 nan 0.000 0.512 13 K N 1.650 122.088 120.400 0.064 0.000 2.426 13 K HA 0.415 4.733 4.320 -0.004 0.000 0.251 13 K C -1.375 175.197 176.600 -0.047 0.000 0.941 13 K CA -0.767 55.549 56.287 0.049 0.000 0.808 13 K CB 1.428 34.010 32.500 0.137 0.000 1.265 13 K HN 0.566 nan 8.250 nan 0.000 0.432 14 D N 2.519 122.881 120.400 -0.065 0.000 2.210 14 D HA 0.271 4.909 4.640 -0.004 0.000 0.249 14 D C -0.521 175.678 176.300 -0.169 0.000 1.078 14 D CA -0.157 53.788 54.000 -0.092 0.000 0.875 14 D CB 1.765 42.529 40.800 -0.060 0.000 1.175 14 D HN 0.351 nan 8.370 nan 0.000 0.440 15 V N -0.942 118.859 119.914 -0.189 0.000 2.876 15 V HA 0.483 4.600 4.120 -0.004 0.000 0.312 15 V C -0.348 175.688 176.094 -0.096 0.000 1.085 15 V CA -1.193 60.940 62.300 -0.277 0.000 0.945 15 V CB 1.962 33.428 31.823 -0.595 0.000 1.017 15 V HN 0.437 nan 8.190 nan 0.000 0.428 16 D N 1.695 122.067 120.400 -0.046 0.000 2.414 16 D HA 0.272 4.909 4.640 -0.004 0.000 0.251 16 D C 1.084 177.420 176.300 0.061 0.000 1.252 16 D CA 0.332 54.340 54.000 0.013 0.000 0.999 16 D CB 0.347 41.157 40.800 0.017 0.000 1.093 16 D HN 0.506 nan 8.370 nan 0.000 0.515 17 T N -0.698 113.880 114.554 0.040 0.000 2.821 17 T HA -0.095 4.253 4.350 -0.004 0.000 0.267 17 T C 1.883 176.598 174.700 0.025 0.000 1.046 17 T CA 0.810 62.931 62.100 0.035 0.000 1.139 17 T CB -0.272 68.606 68.868 0.016 0.000 0.871 17 T HN 0.250 nan 8.240 nan 0.000 0.454 18 V N 1.215 121.141 119.914 0.020 0.000 2.255 18 V HA -0.162 3.955 4.120 -0.004 0.000 0.247 18 V C 1.946 178.006 176.094 -0.058 0.000 1.051 18 V CA 1.829 64.112 62.300 -0.029 0.000 1.018 18 V CB -0.732 31.081 31.823 -0.016 0.000 0.641 18 V HN 0.453 nan 8.190 nan 0.000 0.445 19 F N 0.618 120.494 119.950 -0.123 0.000 2.065 19 F HA -0.253 4.272 4.527 -0.004 0.000 0.298 19 F C 2.303 178.019 175.800 -0.140 0.000 1.112 19 F CA 2.274 60.191 58.000 -0.139 0.000 1.212 19 F CB -0.416 38.529 39.000 -0.092 0.000 0.975 19 F HN -0.041 nan 8.300 nan 0.000 0.476 20 V N 0.611 120.650 119.914 0.209 0.000 2.324 20 V HA -0.318 3.800 4.120 -0.004 0.000 0.250 20 V C 2.395 178.455 176.094 -0.057 0.000 1.060 20 V CA 2.225 64.589 62.300 0.106 0.000 1.042 20 V CB -0.704 31.187 31.823 0.113 0.000 0.650 20 V HN 0.363 nan 8.190 nan 0.000 0.450 21 E N 0.095 120.236 120.200 -0.099 0.000 2.106 21 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 21 E C 2.398 178.846 176.600 -0.254 0.000 0.984 21 E CA 0.973 57.292 56.400 -0.135 0.000 0.806 21 E CB -0.319 29.307 29.700 -0.124 0.000 0.750 21 E HN 0.601 nan 8.360 nan 0.000 0.458 22 R N 0.548 120.762 120.500 -0.477 0.000 2.092 22 R HA -0.108 4.229 4.340 -0.004 0.000 0.231 22 R C 2.357 178.419 176.300 -0.396 0.000 1.119 22 R CA 1.073 56.702 56.100 -0.784 0.000 0.970 22 R CB -0.274 29.273 30.300 -1.255 0.000 0.864 22 R HN 0.105 nan 8.270 nan 0.000 0.440 23 Q N 1.744 121.282 119.800 -0.435 0.000 2.084 23 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 23 Q C 1.663 177.601 176.000 -0.104 0.000 0.978 23 Q CA 1.774 57.390 55.803 -0.311 0.000 0.844 23 Q CB 0.055 28.598 28.738 -0.325 0.000 0.898 23 Q HN 0.209 nan 8.270 nan 0.000 0.426 24 K N -0.343 120.035 120.400 -0.036 0.000 2.097 24 K HA -0.094 4.223 4.320 -0.004 0.000 0.205 24 K C 2.067 178.746 176.600 0.131 0.000 1.050 24 K CA 1.010 57.366 56.287 0.115 0.000 0.938 24 K CB 0.003 32.594 32.500 0.152 0.000 0.718 24 K HN 0.017 nan 8.250 nan 0.000 0.442 25 K N 0.797 121.234 120.400 0.061 0.000 2.057 25 K HA -0.119 4.199 4.320 -0.004 0.000 0.207 25 K C 2.288 179.045 176.600 0.261 0.000 1.049 25 K CA 1.499 57.834 56.287 0.080 0.000 0.931 25 K CB -0.566 31.949 32.500 0.024 0.000 0.714 25 K HN 0.199 nan 8.250 nan 0.000 0.440 26 V N -0.931 119.157 119.914 0.290 0.000 2.427 26 V HA -0.130 3.987 4.120 -0.004 0.000 0.248 26 V C 2.165 178.483 176.094 0.373 0.000 1.051 26 V CA 1.280 63.797 62.300 0.361 0.000 1.048 26 V CB -0.728 31.240 31.823 0.242 0.000 0.666 26 V HN 0.110 nan 8.190 nan 0.000 0.456 27 L N 1.945 123.333 121.223 0.276 0.000 2.291 27 L HA -0.056 4.282 4.340 -0.004 0.000 0.214 27 L C 2.868 179.923 176.870 0.309 0.000 1.120 27 L CA 1.453 56.477 54.840 0.306 0.000 0.799 27 L CB -0.591 41.514 42.059 0.077 0.000 0.925 27 L HN 0.633 nan 8.230 nan 0.000 0.446 28 S N -0.533 115.328 115.700 0.269 0.000 2.474 28 S HA -0.085 4.383 4.470 -0.004 0.000 0.235 28 S C 1.554 176.182 174.600 0.048 0.000 0.997 28 S CA 0.556 58.895 58.200 0.232 0.000 0.949 28 S CB -0.129 63.236 63.200 0.275 0.000 0.766 28 S HN 0.259 nan 8.310 nan 0.000 0.517 29 L N -0.142 121.055 121.223 -0.044 0.000 2.640 29 L HA 0.524 4.861 4.340 -0.004 0.000 0.230 29 L C 0.457 177.136 176.870 -0.318 0.000 1.123 29 L CA 0.374 54.977 54.840 -0.395 0.000 0.900 29 L CB -0.699 41.024 42.059 -0.559 0.000 1.146 29 L HN 0.340 nan 8.230 nan 0.000 0.484 30 F N -0.911 119.021 119.950 -0.030 0.000 2.647 30 F HA 0.266 4.791 4.527 -0.004 0.000 0.300 30 F C 0.722 176.456 175.800 -0.110 0.000 1.106 30 F CA -0.402 57.576 58.000 -0.035 0.000 1.313 30 F CB 0.491 39.476 39.000 -0.024 0.000 1.007 30 F HN -0.029 nan 8.300 nan 0.000 0.536 31 Q N 0.415 120.177 119.800 -0.064 0.000 2.282 31 Q HA 0.137 4.474 4.340 -0.004 0.000 0.260 31 Q C -0.095 175.700 176.000 -0.342 0.000 0.964 31 Q CA -0.430 55.180 55.803 -0.321 0.000 0.880 31 Q CB 1.361 29.634 28.738 -0.774 0.000 1.286 31 Q HN 0.241 nan 8.270 nan 0.000 0.445 32 D N 0.790 121.017 120.400 -0.288 0.000 2.692 32 D HA -0.184 4.453 4.640 -0.004 0.000 0.233 32 D C 0.843 177.099 176.300 -0.074 0.000 1.172 32 D CA 0.858 54.778 54.000 -0.132 0.000 0.636 32 D CB -0.589 40.204 40.800 -0.011 0.000 1.028 32 D HN 0.477 nan 8.370 nan 0.000 0.419 33 V N -2.488 117.392 119.914 -0.057 0.000 2.636 33 V HA -0.217 3.900 4.120 -0.004 0.000 0.258 33 V C 1.557 177.659 176.094 0.014 0.000 1.092 33 V CA 2.141 64.433 62.300 -0.013 0.000 1.110 33 V CB -0.169 31.678 31.823 0.040 0.000 0.685 33 V HN 0.274 nan 8.190 nan 0.000 0.481 34 D N -0.554 119.841 120.400 -0.008 0.000 2.339 34 D HA 0.209 4.847 4.640 -0.004 0.000 0.217 34 D C 0.778 177.128 176.300 0.083 0.000 1.050 34 D CA 0.432 54.460 54.000 0.047 0.000 0.856 34 D CB 0.600 41.432 40.800 0.053 0.000 0.922 34 D HN 0.708 nan 8.370 nan 0.000 0.518 35 Q N -0.028 119.805 119.800 0.055 0.000 2.484 35 Q HA 0.559 4.896 4.340 -0.004 0.000 0.285 35 Q C -1.286 174.782 176.000 0.113 0.000 1.097 35 Q CA -0.741 55.144 55.803 0.137 0.000 0.802 35 Q CB 2.374 31.207 28.738 0.158 0.000 1.444 35 Q HN -0.007 nan 8.270 nan 0.000 0.429 36 L N 1.950 123.248 121.223 0.125 0.000 2.334 36 L HA 0.505 4.843 4.340 -0.004 0.000 0.276 36 L C -0.682 176.236 176.870 0.081 0.000 1.014 36 L CA -0.823 54.108 54.840 0.150 0.000 0.815 36 L CB 1.764 43.903 42.059 0.134 0.000 1.268 36 L HN 0.540 nan 8.230 nan 0.000 0.428 37 N N 0.652 119.403 118.700 0.085 0.000 2.626 37 N HA 0.108 4.846 4.740 -0.004 0.000 0.242 37 N C 0.792 176.085 175.510 -0.361 0.000 1.005 37 N CA -0.271 52.736 53.050 -0.073 0.000 0.905 37 N CB 1.418 39.968 38.487 0.106 0.000 1.128 37 N HN 0.675 nan 8.380 nan 0.000 0.512 38 T N -0.208 114.007 114.554 -0.565 0.000 3.025 38 T HA -0.041 4.307 4.350 -0.004 0.000 0.270 38 T C 1.011 175.457 174.700 -0.424 0.000 1.126 38 T CA 0.826 62.395 62.100 -0.884 0.000 1.105 38 T CB 0.044 68.396 68.868 -0.859 0.000 0.884 38 T HN 0.326 nan 8.240 nan 0.000 0.522 39 N N 1.234 119.764 118.700 -0.284 0.000 2.415 39 N HA 0.043 4.780 4.740 -0.004 0.000 0.176 39 N C -0.227 175.194 175.510 -0.148 0.000 1.042 39 N CA 0.369 53.312 53.050 -0.179 0.000 0.902 39 N CB -0.025 38.373 38.487 -0.148 0.000 0.986 39 N HN 0.473 nan 8.380 nan 0.000 0.447 40 D N 0.866 121.144 120.400 -0.204 0.000 2.341 40 D HA 0.001 4.638 4.640 -0.004 0.000 0.245 40 D C 1.262 177.448 176.300 -0.191 0.000 1.106 40 D CA -0.057 53.845 54.000 -0.163 0.000 0.905 40 D CB 1.376 42.072 40.800 -0.172 0.000 1.202 40 D HN 0.112 nan 8.370 nan 0.000 0.426 41 E N 1.519 121.705 120.200 -0.023 0.000 2.118 41 E HA -0.272 4.076 4.350 -0.004 0.000 0.195 41 E C 1.554 178.178 176.600 0.040 0.000 0.992 41 E CA 1.067 57.488 56.400 0.034 0.000 0.804 41 E CB -0.106 29.661 29.700 0.111 0.000 0.741 41 E HN 0.695 nan 8.360 nan 0.000 0.458 42 Y N -0.980 119.375 120.300 0.092 0.000 2.274 42 Y HA -0.234 4.314 4.550 -0.004 0.000 0.290 42 Y C 2.001 177.854 175.900 -0.078 0.000 1.145 42 Y CA 1.282 59.366 58.100 -0.026 0.000 1.203 42 Y CB -1.223 37.182 38.460 -0.092 0.000 0.984 42 Y HN 0.123 nan 8.280 nan 0.000 0.533 43 Y N 1.774 121.665 120.300 -0.681 0.000 2.114 43 Y HA -0.213 4.334 4.550 -0.004 0.000 0.284 43 Y C 2.619 178.398 175.900 -0.201 0.000 1.143 43 Y CA 2.462 60.291 58.100 -0.452 0.000 1.135 43 Y CB -0.414 37.728 38.460 -0.530 0.000 0.980 43 Y HN 0.168 nan 8.280 nan 0.000 0.499 44 K N 0.834 121.223 120.400 -0.018 0.000 2.032 44 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 44 K C 1.865 178.423 176.600 -0.070 0.000 1.048 44 K CA 2.195 58.469 56.287 -0.022 0.000 0.927 44 K CB -0.793 31.732 32.500 0.042 0.000 0.712 44 K HN 0.539 nan 8.250 nan 0.000 0.441 45 I N -0.105 120.438 120.570 -0.045 0.000 2.127 45 I HA -0.216 3.952 4.170 -0.004 0.000 0.241 45 I C 2.348 178.443 176.117 -0.037 0.000 1.075 45 I CA 1.674 62.958 61.300 -0.026 0.000 1.334 45 I CB -0.838 37.141 38.000 -0.037 0.000 1.040 45 I HN 0.420 nan 8.210 nan 0.000 0.405 46 G N 0.538 109.266 108.800 -0.119 0.000 2.422 46 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 46 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 46 G C 1.719 176.627 174.900 0.014 0.000 1.140 46 G CA 0.659 45.716 45.100 -0.071 0.000 0.775 46 G HN 0.318 nan 8.290 nan 0.000 0.545 47 K N 0.191 120.456 120.400 -0.226 0.000 2.148 47 K HA -0.068 4.250 4.320 -0.004 0.000 0.204 47 K C 1.142 177.794 176.600 0.086 0.000 1.050 47 K CA 1.439 57.608 56.287 -0.197 0.000 0.942 47 K CB 0.084 32.272 32.500 -0.520 0.000 0.724 47 K HN 0.145 nan 8.250 nan 0.000 0.446 48 D N -0.736 119.716 120.400 0.086 0.000 2.369 48 D HA -0.058 4.580 4.640 -0.004 0.000 0.211 48 D C -0.363 176.035 176.300 0.163 0.000 1.077 48 D CA -0.090 53.977 54.000 0.112 0.000 0.842 48 D CB 0.056 40.894 40.800 0.064 0.000 0.947 48 D HN 0.122 nan 8.370 nan 0.000 0.509 49 Y N 2.546 122.901 120.300 0.091 0.000 2.632 49 Y HA 0.034 4.581 4.550 -0.004 0.000 0.329 49 Y C 0.170 176.045 175.900 -0.043 0.000 1.174 49 Y CA -0.115 58.004 58.100 0.033 0.000 1.469 49 Y CB 0.375 38.861 38.460 0.044 0.000 1.242 49 Y HN -0.260 nan 8.280 nan 0.000 0.540 50 D N 7.165 127.206 120.400 -0.598 0.000 2.454 50 D HA 0.161 4.798 4.640 -0.004 0.000 0.225 50 D C 1.038 176.850 176.300 -0.812 0.000 1.081 50 D CA -0.066 53.611 54.000 -0.537 0.000 0.864 50 D CB 0.383 41.017 40.800 -0.275 0.000 1.040 50 D HN 0.753 nan 8.370 nan 0.000 0.517 51 I N 2.231 122.301 120.570 -0.834 0.000 2.127 51 I HA -0.263 3.904 4.170 -0.004 0.000 0.241 51 I C 2.195 178.109 176.117 -0.339 0.000 1.075 51 I CA 0.932 61.845 61.300 -0.644 0.000 1.334 51 I CB 0.014 37.639 38.000 -0.624 0.000 1.040 51 I HN 0.404 nan 8.210 nan 0.000 0.405 52 E N 1.448 121.488 120.200 -0.267 0.000 2.097 52 E HA -0.251 4.096 4.350 -0.004 0.000 0.196 52 E C 2.066 178.593 176.600 -0.120 0.000 1.000 52 E CA 1.873 58.182 56.400 -0.152 0.000 0.804 52 E CB -0.153 29.480 29.700 -0.111 0.000 0.740 52 E HN 0.455 nan 8.360 nan 0.000 0.454 53 A N -0.147 122.580 122.820 -0.155 0.000 2.066 53 A HA -0.069 4.248 4.320 -0.004 0.000 0.218 53 A C 1.494 179.023 177.584 -0.091 0.000 1.157 53 A CA 1.427 53.396 52.037 -0.113 0.000 0.670 53 A CB -0.321 18.605 19.000 -0.125 0.000 0.804 53 A HN 0.304 nan 8.150 nan 0.000 0.453 54 N N -0.792 117.838 118.700 -0.116 0.000 2.235 54 N HA 0.230 4.968 4.740 -0.004 0.000 0.209 54 N C 1.071 176.673 175.510 0.154 0.000 1.122 54 N CA -0.091 52.951 53.050 -0.012 0.000 0.845 54 N CB -0.045 38.421 38.487 -0.035 0.000 1.004 54 N HN 0.523 nan 8.380 nan 0.000 0.499 55 I N 0.492 121.130 120.570 0.113 0.000 2.300 55 I HA -0.322 3.845 4.170 -0.004 0.000 0.252 55 I C 0.648 176.896 176.117 0.217 0.000 1.119 55 I CA 1.536 62.942 61.300 0.176 0.000 1.384 55 I CB 0.177 38.194 38.000 0.028 0.000 1.062 55 I HN 0.144 nan 8.210 nan 0.000 0.426 56 D N 0.921 121.383 120.400 0.103 0.000 2.310 56 D HA -0.105 4.532 4.640 -0.004 0.000 0.212 56 D C 1.057 177.378 176.300 0.035 0.000 0.965 56 D CA 0.708 54.743 54.000 0.058 0.000 0.879 56 D CB -0.366 40.447 40.800 0.021 0.000 0.921 56 D HN 0.462 nan 8.370 nan 0.000 0.510 57 N N 0.102 118.801 118.700 -0.001 0.000 2.322 57 N HA -0.002 4.736 4.740 -0.004 0.000 0.216 57 N C -0.719 174.543 175.510 -0.413 0.000 1.144 57 N CA 0.091 53.025 53.050 -0.193 0.000 0.830 57 N CB 0.244 38.575 38.487 -0.260 0.000 1.034 57 N HN 0.249 nan 8.380 nan 0.000 0.484 58 Y N -0.881 119.429 120.300 0.018 0.000 2.477 58 Y HA 0.165 4.712 4.550 -0.004 0.000 0.347 58 Y C 1.516 177.414 175.900 -0.002 0.000 0.981 58 Y CA -1.023 57.097 58.100 0.033 0.000 1.033 58 Y CB 1.470 39.952 38.460 0.036 0.000 1.245 58 Y HN -0.082 nan 8.280 nan 0.000 0.455 59 T N -2.395 112.246 114.554 0.145 0.000 3.148 59 T HA 0.068 4.416 4.350 -0.004 0.000 0.253 59 T C 0.157 174.793 174.700 -0.106 0.000 1.134 59 T CA 0.421 62.540 62.100 0.033 0.000 1.051 59 T CB -0.503 68.396 68.868 0.051 0.000 0.959 59 T HN 0.596 nan 8.240 nan 0.000 0.525 60 N N 0.131 118.710 118.700 -0.202 0.000 2.607 60 N HA 0.316 5.054 4.740 -0.004 0.000 0.271 60 N C 0.668 176.044 175.510 -0.225 0.000 1.142 60 N CA -0.631 52.169 53.050 -0.416 0.000 0.810 60 N CB 1.044 38.815 38.487 -1.193 0.000 1.306 60 N HN -0.033 nan 8.380 nan 0.000 0.536 61 K N 1.310 121.640 120.400 -0.117 0.000 2.148 61 K HA -0.155 4.162 4.320 -0.004 0.000 0.204 61 K C 1.605 178.160 176.600 -0.075 0.000 1.050 61 K CA 0.836 57.082 56.287 -0.068 0.000 0.942 61 K CB 0.147 32.626 32.500 -0.034 0.000 0.724 61 K HN 0.439 nan 8.250 nan 0.000 0.446 62 K N 1.237 121.586 120.400 -0.084 0.000 2.063 62 K HA -0.157 4.160 4.320 -0.004 0.000 0.208 62 K C 2.093 178.681 176.600 -0.019 0.000 1.048 62 K CA 1.337 57.597 56.287 -0.045 0.000 0.928 62 K CB -0.111 32.364 32.500 -0.042 0.000 0.713 62 K HN 0.118 nan 8.250 nan 0.000 0.442 63 A N 0.533 123.315 122.820 -0.062 0.000 1.933 63 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 63 A C 2.174 179.804 177.584 0.076 0.000 1.175 63 A CA 1.590 53.655 52.037 0.046 0.000 0.628 63 A CB -0.442 18.587 19.000 0.048 0.000 0.814 63 A HN 0.188 nan 8.150 nan 0.000 0.444 64 V N 0.019 119.906 119.914 -0.046 0.000 2.379 64 V HA -0.216 3.902 4.120 -0.004 0.000 0.245 64 V C 2.313 178.405 176.094 -0.003 0.000 1.044 64 V CA 2.045 64.268 62.300 -0.128 0.000 1.036 64 V CB -0.832 30.801 31.823 -0.316 0.000 0.664 64 V HN 0.627 nan 8.190 nan 0.000 0.453 65 E N 0.044 120.245 120.200 0.000 0.000 2.106 65 E HA -0.209 4.139 4.350 -0.004 0.000 0.192 65 E C 1.901 178.541 176.600 0.065 0.000 0.984 65 E CA 1.332 57.746 56.400 0.023 0.000 0.806 65 E CB -0.173 29.533 29.700 0.009 0.000 0.750 65 E HN 0.591 nan 8.360 nan 0.000 0.458 66 D N 0.319 120.773 120.400 0.091 0.000 2.144 66 D HA -0.135 4.503 4.640 -0.004 0.000 0.200 66 D C 1.682 178.070 176.300 0.146 0.000 0.978 66 D CA 0.695 54.763 54.000 0.114 0.000 0.833 66 D CB -0.204 40.679 40.800 0.138 0.000 0.961 66 D HN 0.100 nan 8.370 nan 0.000 0.470 67 F N 1.530 121.521 119.950 0.069 0.000 2.084 67 F HA -0.099 4.425 4.527 -0.004 0.000 0.296 67 F C 2.179 178.037 175.800 0.097 0.000 1.111 67 F CA 1.033 59.092 58.000 0.098 0.000 1.224 67 F CB -0.399 38.601 39.000 0.001 0.000 0.991 67 F HN -0.160 nan 8.300 nan 0.000 0.471 68 L N 0.547 121.898 121.223 0.214 0.000 2.012 68 L HA -0.273 4.065 4.340 -0.004 0.000 0.210 68 L C 2.640 179.539 176.870 0.048 0.000 1.073 68 L CA 2.031 56.946 54.840 0.125 0.000 0.748 68 L CB -0.831 41.282 42.059 0.091 0.000 0.891 68 L HN 0.159 nan 8.230 nan 0.000 0.431 69 K N 0.044 120.469 120.400 0.042 0.000 2.103 69 K HA -0.241 4.077 4.320 -0.004 0.000 0.207 69 K C 2.216 178.834 176.600 0.030 0.000 1.048 69 K CA 1.644 57.950 56.287 0.032 0.000 0.930 69 K CB -0.056 32.464 32.500 0.034 0.000 0.716 69 K HN 0.193 nan 8.250 nan 0.000 0.444 70 M N -0.452 119.168 119.600 0.032 0.000 2.156 70 M HA -0.148 4.330 4.480 -0.004 0.000 0.264 70 M C 1.911 178.335 176.300 0.206 0.000 1.067 70 M CA 1.360 56.717 55.300 0.095 0.000 1.131 70 M CB -0.127 32.534 32.600 0.101 0.000 1.368 70 M HN 0.245 nan 8.290 nan 0.000 0.416 71 Y N 0.615 120.823 120.300 -0.154 0.000 2.293 71 Y HA -0.167 4.381 4.550 -0.004 0.000 0.291 71 Y C 1.878 177.706 175.900 -0.119 0.000 1.137 71 Y CA 1.548 59.429 58.100 -0.365 0.000 1.202 71 Y CB 0.004 38.009 38.460 -0.758 0.000 0.990 71 Y HN 0.135 nan 8.280 nan 0.000 0.537 72 R N -1.487 118.959 120.500 -0.090 0.000 2.316 72 R HA -0.071 4.267 4.340 -0.004 0.000 0.202 72 R C 1.620 177.856 176.300 -0.108 0.000 1.029 72 R CA 0.905 56.933 56.100 -0.120 0.000 1.018 72 R CB -0.402 29.887 30.300 -0.019 0.000 0.888 72 R HN 0.340 nan 8.270 nan 0.000 0.471 73 C N -0.455 118.810 119.300 -0.058 0.000 2.912 73 C HA 0.375 4.832 4.460 -0.004 0.000 0.274 73 C C 0.861 175.864 174.990 0.022 0.000 1.248 73 C CA 0.368 59.382 59.018 -0.007 0.000 1.694 73 C CB -0.442 27.315 27.740 0.029 0.000 2.024 73 C HN 0.707 nan 8.230 nan 0.000 0.605 74 G N 0.334 109.132 108.800 -0.003 0.000 2.697 74 G HA2 0.051 4.009 3.960 -0.004 0.000 0.686 74 G HA3 0.051 4.009 3.960 -0.004 0.000 0.686 74 G C -1.082 174.051 174.900 0.388 0.000 1.179 74 G CA -0.780 44.366 45.100 0.077 0.000 0.765 74 G HN 0.018 nan 8.290 nan 0.000 0.649 75 F N 0.193 120.124 119.950 -0.031 0.000 2.639 75 F HA 0.787 5.311 4.527 -0.004 0.000 0.339 75 F C 0.663 176.278 175.800 -0.309 0.000 1.071 75 F CA -1.387 56.607 58.000 -0.010 0.000 0.994 75 F CB 1.491 40.528 39.000 0.063 0.000 1.341 75 F HN 0.662 nan 8.300 nan 0.000 0.498 76 L N 5.755 126.776 121.223 -0.338 0.000 2.578 76 L HA 0.174 4.512 4.340 -0.004 0.000 0.279 76 L C -2.195 174.525 176.870 -0.250 0.000 1.227 76 L CA -0.848 53.575 54.840 -0.696 0.000 0.900 76 L CB -0.403 41.537 42.059 -0.197 0.000 1.144 76 L HN 0.230 nan 8.230 nan 0.000 0.496 77 P HA 0.090 nan 4.420 nan 0.000 0.274 77 P C -1.018 176.314 177.300 0.053 0.000 1.246 77 P CA -0.483 62.598 63.100 -0.032 0.000 0.795 77 P CB 0.569 32.272 31.700 0.005 0.000 1.006 78 K N 0.507 120.941 120.400 0.057 0.000 2.380 78 K HA -0.013 4.305 4.320 -0.004 0.000 0.267 78 K C 0.092 176.770 176.600 0.130 0.000 0.990 78 K CA 0.438 56.700 56.287 -0.043 0.000 0.946 78 K CB -0.246 32.096 32.500 -0.263 0.000 0.937 78 K HN 0.490 nan 8.250 nan 0.000 0.491 79 Y N -2.257 118.205 120.300 0.270 0.000 3.707 79 Y HA -0.384 4.163 4.550 -0.004 0.000 0.395 79 Y C 0.386 176.624 175.900 0.562 0.000 1.233 79 Y CA 0.928 59.254 58.100 0.377 0.000 2.151 79 Y CB -1.734 36.855 38.460 0.214 0.000 0.880 79 Y HN 0.715 nan 8.280 nan 0.000 0.464 80 N N 2.536 121.558 118.700 0.535 0.000 2.479 80 N HA 0.063 4.801 4.740 -0.004 0.000 0.257 80 N C 0.096 175.824 175.510 0.363 0.000 1.232 80 N CA -0.292 52.999 53.050 0.403 0.000 0.920 80 N CB 0.343 38.936 38.487 0.177 0.000 1.105 80 N HN 0.139 nan 8.380 nan 0.000 0.444 81 E N 1.375 121.721 120.200 0.243 0.000 2.384 81 E HA 0.011 4.359 4.350 -0.004 0.000 0.266 81 E C -0.942 175.888 176.600 0.383 0.000 1.012 81 E CA 0.314 56.858 56.400 0.240 0.000 0.901 81 E CB 0.601 30.277 29.700 -0.040 0.000 0.967 81 E HN 0.344 nan 8.360 nan 0.000 0.435 82 F N 1.681 121.862 119.950 0.385 0.000 2.443 82 F HA 0.375 4.900 4.527 -0.004 0.000 0.335 82 F C -0.363 175.663 175.800 0.377 0.000 1.104 82 F CA -0.448 57.760 58.000 0.346 0.000 1.013 82 F CB 1.533 40.697 39.000 0.273 0.000 1.136 82 F HN 0.186 nan 8.300 nan 0.000 0.470 83 S N 4.997 120.013 115.700 -1.140 0.000 2.614 83 S HA 0.256 4.723 4.470 -0.004 0.000 0.275 83 S C -0.092 173.842 174.600 -1.110 0.000 1.161 83 S CA -0.568 57.070 58.200 -0.938 0.000 0.969 83 S CB 1.563 64.491 63.200 -0.453 0.000 1.059 83 S HN 0.832 nan 8.310 nan 0.000 0.482 84 V N 5.390 124.691 119.914 -1.023 0.000 3.078 84 V HA 0.068 4.186 4.120 -0.004 0.000 0.265 84 V C 0.829 176.647 176.094 -0.460 0.000 1.122 84 V CA 1.587 63.490 62.300 -0.661 0.000 1.141 84 V CB -0.802 30.741 31.823 -0.467 0.000 0.735 84 V HN 0.854 nan 8.190 nan 0.000 0.498 85 F N -0.441 119.358 119.950 -0.253 0.000 2.804 85 F HA 0.240 4.764 4.527 -0.004 0.000 0.303 85 F C 1.025 176.463 175.800 -0.604 0.000 1.154 85 F CA -0.146 57.649 58.000 -0.342 0.000 1.401 85 F CB -0.285 38.437 39.000 -0.463 0.000 1.106 85 F HN 0.262 nan 8.300 nan 0.000 0.568 86 H N 0.160 119.064 119.070 -0.278 0.000 2.551 86 H HA 0.118 4.671 4.556 -0.004 0.000 0.321 86 H C 0.360 175.581 175.328 -0.179 0.000 1.028 86 H CA -0.737 55.140 56.048 -0.284 0.000 1.215 86 H CB 1.272 30.760 29.762 -0.457 0.000 1.414 86 H HN -0.002 nan 8.280 nan 0.000 0.480 87 D N 2.917 123.268 120.400 -0.082 0.000 2.549 87 D HA -0.246 4.391 4.640 -0.004 0.000 0.199 87 D C 1.803 178.069 176.300 -0.058 0.000 1.034 87 D CA 1.746 55.706 54.000 -0.068 0.000 0.880 87 D CB 0.252 41.008 40.800 -0.073 0.000 1.044 87 D HN 0.363 nan 8.370 nan 0.000 0.469 88 K N -0.311 120.062 120.400 -0.045 0.000 2.074 88 K HA -0.115 4.202 4.320 -0.004 0.000 0.209 88 K C 2.082 178.684 176.600 0.003 0.000 1.048 88 K CA 0.622 56.886 56.287 -0.039 0.000 0.926 88 K CB -0.616 31.852 32.500 -0.053 0.000 0.713 88 K HN 0.073 nan 8.250 nan 0.000 0.444 89 L N 0.300 121.563 121.223 0.068 0.000 2.046 89 L HA -0.089 4.249 4.340 -0.004 0.000 0.208 89 L C 2.344 179.305 176.870 0.151 0.000 1.077 89 L CA 1.637 56.569 54.840 0.153 0.000 0.747 89 L CB -0.610 41.502 42.059 0.087 0.000 0.896 89 L HN 0.152 nan 8.230 nan 0.000 0.432 90 R N -0.242 120.251 120.500 -0.012 0.000 2.066 90 R HA -0.150 4.187 4.340 -0.004 0.000 0.232 90 R C 1.909 178.084 176.300 -0.208 0.000 1.131 90 R CA 1.596 57.629 56.100 -0.112 0.000 0.955 90 R CB -0.198 29.997 30.300 -0.175 0.000 0.851 90 R HN 0.320 nan 8.270 nan 0.000 0.432 91 D N 0.455 120.747 120.400 -0.179 0.000 2.149 91 D HA -0.178 4.459 4.640 -0.004 0.000 0.198 91 D C 1.665 177.846 176.300 -0.199 0.000 0.990 91 D CA 1.354 55.239 54.000 -0.193 0.000 0.839 91 D CB -0.092 40.628 40.800 -0.133 0.000 0.948 91 D HN 0.467 nan 8.370 nan 0.000 0.460 92 E N 0.507 120.561 120.200 -0.244 0.000 2.046 92 E HA -0.063 4.285 4.350 -0.004 0.000 0.190 92 E C 2.179 178.724 176.600 -0.091 0.000 0.982 92 E CA 0.829 56.974 56.400 -0.425 0.000 0.800 92 E CB -0.022 29.180 29.700 -0.830 0.000 0.756 92 E HN 0.177 nan 8.360 nan 0.000 0.449 93 A N 1.203 124.002 122.820 -0.035 0.000 1.908 93 A HA -0.198 4.119 4.320 -0.004 0.000 0.218 93 A C 2.162 179.716 177.584 -0.050 0.000 1.181 93 A CA 1.200 53.263 52.037 0.044 0.000 0.627 93 A CB -0.627 18.479 19.000 0.178 0.000 0.818 93 A HN 0.158 nan 8.150 nan 0.000 0.445 94 I N -0.465 119.920 120.570 -0.310 0.000 2.252 94 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 94 I C 2.985 178.957 176.117 -0.243 0.000 1.102 94 I CA 0.953 61.931 61.300 -0.538 0.000 1.385 94 I CB -0.376 37.119 38.000 -0.841 0.000 1.064 94 I HN 0.370 nan 8.210 nan 0.000 0.414 95 A N 0.827 123.624 122.820 -0.038 0.000 1.908 95 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 95 A C 2.391 180.184 177.584 0.347 0.000 1.181 95 A CA 1.414 53.585 52.037 0.224 0.000 0.627 95 A CB -0.864 18.312 19.000 0.293 0.000 0.818 95 A HN 0.425 nan 8.150 nan 0.000 0.445 96 L N -1.694 119.721 121.223 0.319 0.000 2.046 96 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 96 L C 2.467 179.133 176.870 -0.340 0.000 1.077 96 L CA 2.157 57.017 54.840 0.032 0.000 0.747 96 L CB -0.407 41.691 42.059 0.065 0.000 0.896 96 L HN 0.543 nan 8.230 nan 0.000 0.432 97 F N 0.224 120.036 119.950 -0.231 0.000 2.171 97 F HA -0.268 4.257 4.527 -0.004 0.000 0.300 97 F C 2.300 178.102 175.800 0.004 0.000 1.090 97 F CA 1.837 59.749 58.000 -0.146 0.000 1.293 97 F CB -0.487 38.407 39.000 -0.176 0.000 1.013 97 F HN 0.190 nan 8.300 nan 0.000 0.486 98 H N -0.685 118.263 119.070 -0.203 0.000 2.357 98 H HA -0.149 4.405 4.556 -0.004 0.000 0.301 98 H C 2.442 177.734 175.328 -0.060 0.000 1.082 98 H CA 0.984 56.944 56.048 -0.146 0.000 1.342 98 H CB -0.153 29.743 29.762 0.223 0.000 1.389 98 H HN 0.271 nan 8.280 nan 0.000 0.511 99 L N 0.412 121.640 121.223 0.009 0.000 2.042 99 L HA -0.215 4.122 4.340 -0.004 0.000 0.210 99 L C 1.733 178.714 176.870 0.186 0.000 1.076 99 L CA 1.655 56.425 54.840 -0.116 0.000 0.749 99 L CB -0.488 41.216 42.059 -0.592 0.000 0.893 99 L HN 0.249 nan 8.230 nan 0.000 0.432 100 F N -0.984 118.976 119.950 0.017 0.000 2.206 100 F HA -0.201 4.323 4.527 -0.004 0.000 0.298 100 F C 2.582 178.395 175.800 0.021 0.000 1.090 100 F CA 0.638 58.742 58.000 0.173 0.000 1.323 100 F CB -1.463 37.691 39.000 0.257 0.000 1.028 100 F HN 0.122 nan 8.300 nan 0.000 0.492 101 Y N -1.158 118.959 120.300 -0.304 0.000 2.242 101 Y HA -0.271 4.277 4.550 -0.004 0.000 0.291 101 Y C 1.870 177.559 175.900 -0.350 0.000 1.137 101 Y CA 1.491 59.250 58.100 -0.569 0.000 1.181 101 Y CB -0.354 37.401 38.460 -1.175 0.000 0.989 101 Y HN -0.050 nan 8.280 nan 0.000 0.527 102 Y N 0.261 120.568 120.300 0.011 0.000 2.490 102 Y HA 0.311 4.858 4.550 -0.004 0.000 0.281 102 Y C 1.265 177.232 175.900 0.110 0.000 1.174 102 Y CA -0.307 57.794 58.100 0.002 0.000 1.295 102 Y CB -0.900 37.611 38.460 0.085 0.000 1.062 102 Y HN 0.065 nan 8.280 nan 0.000 0.522 103 A N 1.637 124.616 122.820 0.265 0.000 2.567 103 A HA -0.016 4.301 4.320 -0.004 0.000 0.240 103 A C 1.702 179.252 177.584 -0.058 0.000 1.053 103 A CA 0.043 52.081 52.037 0.002 0.000 0.755 103 A CB 0.196 19.238 19.000 0.070 0.000 0.978 103 A HN 0.636 nan 8.150 nan 0.000 0.507 104 K N 1.280 121.600 120.400 -0.133 0.000 2.209 104 K HA -0.100 4.217 4.320 -0.004 0.000 0.204 104 K C -0.214 176.360 176.600 -0.043 0.000 1.048 104 K CA 1.511 57.756 56.287 -0.070 0.000 0.940 104 K CB -0.190 32.265 32.500 -0.074 0.000 0.729 104 K HN 0.808 nan 8.250 nan 0.000 0.451 105 D N -1.980 118.399 120.400 -0.035 0.000 2.596 105 D HA 0.029 4.667 4.640 -0.004 0.000 0.262 105 D C 0.189 176.541 176.300 0.086 0.000 1.210 105 D CA -0.955 53.065 54.000 0.033 0.000 0.873 105 D CB 0.012 40.836 40.800 0.040 0.000 1.408 105 D HN -0.100 nan 8.370 nan 0.000 0.441 106 F N 0.653 120.628 119.950 0.042 0.000 2.147 106 F HA -0.221 4.303 4.527 -0.004 0.000 0.301 106 F C 1.634 177.526 175.800 0.153 0.000 1.084 106 F CA 2.100 60.176 58.000 0.126 0.000 1.268 106 F CB 0.037 39.075 39.000 0.063 0.000 1.009 106 F HN 0.433 nan 8.300 nan 0.000 0.486 107 D N -0.706 119.749 120.400 0.091 0.000 2.117 107 D HA -0.151 4.486 4.640 -0.004 0.000 0.197 107 D C 2.069 178.305 176.300 -0.106 0.000 0.987 107 D CA 1.899 55.903 54.000 0.007 0.000 0.829 107 D CB -0.036 40.804 40.800 0.067 0.000 0.961 107 D HN 0.305 nan 8.370 nan 0.000 0.460 108 T N 0.368 114.858 114.554 -0.106 0.000 2.788 108 T HA -0.150 4.198 4.350 -0.004 0.000 0.268 108 T C 1.647 176.228 174.700 -0.199 0.000 1.044 108 T CA 0.730 62.722 62.100 -0.181 0.000 1.139 108 T CB -0.441 68.262 68.868 -0.274 0.000 0.867 108 T HN 0.184 nan 8.240 nan 0.000 0.454 109 F N 1.318 121.093 119.950 -0.291 0.000 2.102 109 F HA -0.103 4.421 4.527 -0.004 0.000 0.298 109 F C 2.125 177.667 175.800 -0.429 0.000 1.105 109 F CA 0.695 58.509 58.000 -0.311 0.000 1.239 109 F CB -0.790 38.008 39.000 -0.337 0.000 0.991 109 F HN 0.174 nan 8.300 nan 0.000 0.474 110 Y N 1.564 121.263 120.300 -1.001 0.000 2.128 110 Y HA -0.205 4.343 4.550 -0.004 0.000 0.284 110 Y C 2.376 177.850 175.900 -0.710 0.000 1.154 110 Y CA 2.345 59.858 58.100 -0.977 0.000 1.149 110 Y CB -0.671 37.363 38.460 -0.711 0.000 0.976 110 Y HN 0.064 nan 8.280 nan 0.000 0.505 111 K N -0.422 119.552 120.400 -0.710 0.000 2.097 111 K HA -0.141 4.176 4.320 -0.004 0.000 0.206 111 K C 2.252 178.276 176.600 -0.960 0.000 1.049 111 K CA 1.532 57.279 56.287 -0.899 0.000 0.933 111 K CB -0.232 31.684 32.500 -0.973 0.000 0.717 111 K HN 0.239 nan 8.250 nan 0.000 0.442 112 S N 0.920 116.198 115.700 -0.703 0.000 2.368 112 S HA -0.147 4.320 4.470 -0.004 0.000 0.225 112 S C 2.129 176.704 174.600 -0.041 0.000 1.030 112 S CA 1.258 59.336 58.200 -0.204 0.000 0.999 112 S CB -0.189 63.111 63.200 0.166 0.000 0.844 112 S HN 0.437 nan 8.310 nan 0.000 0.459 113 A N 1.504 123.985 122.820 -0.565 0.000 1.930 113 A HA 0.180 4.497 4.320 -0.004 0.000 0.217 113 A C 2.336 179.568 177.584 -0.588 0.000 1.175 113 A CA 1.572 53.212 52.037 -0.660 0.000 0.627 113 A CB -0.988 17.289 19.000 -1.204 0.000 0.815 113 A HN 0.502 nan 8.150 nan 0.000 0.443 114 A N -0.964 121.426 122.820 -0.716 0.000 1.902 114 A HA -0.034 4.283 4.320 -0.004 0.000 0.217 114 A C 2.039 179.415 177.584 -0.346 0.000 1.181 114 A CA 1.556 53.232 52.037 -0.602 0.000 0.623 114 A CB -0.749 17.873 19.000 -0.629 0.000 0.818 114 A HN 0.700 nan 8.150 nan 0.000 0.443 115 F N 1.125 120.887 119.950 -0.314 0.000 2.069 115 F HA -0.141 4.384 4.527 -0.004 0.000 0.298 115 F C 2.521 178.301 175.800 -0.032 0.000 1.113 115 F CA 1.542 59.508 58.000 -0.057 0.000 1.214 115 F CB -0.519 38.507 39.000 0.043 0.000 0.978 115 F HN 0.252 nan 8.300 nan 0.000 0.474 116 A N 0.503 123.335 122.820 0.020 0.000 1.877 116 A HA -0.237 4.080 4.320 -0.004 0.000 0.216 116 A C 2.196 179.544 177.584 -0.394 0.000 1.186 116 A CA 1.963 53.988 52.037 -0.021 0.000 0.620 116 A CB -0.903 18.358 19.000 0.435 0.000 0.822 116 A HN 0.441 nan 8.150 nan 0.000 0.443 117 R N -0.059 119.880 120.500 -0.935 0.000 2.091 117 R HA -0.107 4.230 4.340 -0.004 0.000 0.238 117 R C 1.762 177.699 176.300 -0.605 0.000 1.136 117 R CA 2.296 57.638 56.100 -1.264 0.000 0.959 117 R CB -1.157 28.209 30.300 -1.556 0.000 0.856 117 R HN 0.275 nan 8.270 nan 0.000 0.437 118 V N 0.224 119.832 119.914 -0.510 0.000 2.323 118 V HA -0.174 3.944 4.120 -0.004 0.000 0.244 118 V C 2.139 177.880 176.094 -0.589 0.000 1.041 118 V CA 2.006 64.007 62.300 -0.498 0.000 1.025 118 V CB -0.587 30.821 31.823 -0.693 0.000 0.656 118 V HN 0.464 nan 8.190 nan 0.000 0.451 119 H N -0.978 117.810 119.070 -0.469 0.000 2.465 119 H HA 0.284 4.837 4.556 -0.004 0.000 0.289 119 H C 0.915 176.141 175.328 -0.170 0.000 1.022 119 H CA 0.363 56.190 56.048 -0.369 0.000 1.340 119 H CB 0.335 29.702 29.762 -0.657 0.000 1.437 119 H HN 0.296 nan 8.280 nan 0.000 0.539 120 L N 1.012 122.210 121.223 -0.041 0.000 2.416 120 L HA 0.164 4.502 4.340 -0.004 0.000 0.263 120 L C 1.131 178.042 176.870 0.069 0.000 1.065 120 L CA -0.820 54.070 54.840 0.084 0.000 0.798 120 L CB 0.713 42.882 42.059 0.184 0.000 1.267 120 L HN 0.138 nan 8.230 nan 0.000 0.467 121 N N 1.422 120.203 118.700 0.134 0.000 2.412 121 N HA -0.078 4.659 4.740 -0.004 0.000 0.254 121 N C 0.849 176.456 175.510 0.161 0.000 1.232 121 N CA -0.183 52.940 53.050 0.122 0.000 0.880 121 N CB 1.182 39.770 38.487 0.169 0.000 1.076 121 N HN 0.644 nan 8.380 nan 0.000 0.458 122 Q N 3.874 123.756 119.800 0.137 0.000 2.061 122 Q HA -0.138 4.200 4.340 -0.004 0.000 0.204 122 Q C 1.753 177.947 176.000 0.324 0.000 0.984 122 Q CA 2.077 58.005 55.803 0.209 0.000 0.846 122 Q CB -1.150 27.681 28.738 0.156 0.000 0.902 122 Q HN 0.789 nan 8.270 nan 0.000 0.421 123 G N 0.909 109.925 108.800 0.359 0.000 2.422 123 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.218 123 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.218 123 G C 1.455 176.485 174.900 0.217 0.000 1.146 123 G CA 0.795 46.177 45.100 0.471 0.000 0.769 123 G HN 0.491 nan 8.290 nan 0.000 0.547 124 Q N -0.824 118.949 119.800 -0.044 0.000 2.123 124 Q HA -0.033 4.304 4.340 -0.004 0.000 0.199 124 Q C 2.121 178.098 176.000 -0.038 0.000 0.966 124 Q CA 1.030 56.530 55.803 -0.506 0.000 0.845 124 Q CB -0.223 28.382 28.738 -0.221 0.000 0.907 124 Q HN 0.551 nan 8.270 nan 0.000 0.439 125 F N 0.386 120.369 119.950 0.054 0.000 2.113 125 F HA -0.146 4.378 4.527 -0.004 0.000 0.297 125 F C 1.560 177.498 175.800 0.230 0.000 1.103 125 F CA 1.093 59.167 58.000 0.123 0.000 1.248 125 F CB -0.107 38.902 39.000 0.015 0.000 0.999 125 F HN 0.012 nan 8.300 nan 0.000 0.475 126 L N -0.582 120.587 121.223 -0.091 0.000 2.042 126 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 126 L C 2.415 179.514 176.870 0.382 0.000 1.076 126 L CA 1.744 56.593 54.840 0.015 0.000 0.749 126 L CB -1.135 41.153 42.059 0.383 0.000 0.893 126 L HN 0.297 nan 8.230 nan 0.000 0.432 127 Y N 0.778 121.259 120.300 0.302 0.000 2.097 127 Y HA -0.314 4.234 4.550 -0.004 0.000 0.282 127 Y C 2.501 178.563 175.900 0.271 0.000 1.152 127 Y CA 1.502 59.813 58.100 0.353 0.000 1.136 127 Y CB -0.391 38.160 38.460 0.152 0.000 0.975 127 Y HN 0.096 nan 8.280 nan 0.000 0.498 128 A N -0.859 122.053 122.820 0.154 0.000 1.930 128 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 128 A C 2.128 179.964 177.584 0.421 0.000 1.175 128 A CA 1.519 53.678 52.037 0.202 0.000 0.627 128 A CB -1.474 17.639 19.000 0.189 0.000 0.815 128 A HN 0.679 nan 8.150 nan 0.000 0.443 129 Y N -0.919 119.447 120.300 0.109 0.000 2.114 129 Y HA -0.263 4.285 4.550 -0.004 0.000 0.284 129 Y C 2.167 178.083 175.900 0.027 0.000 1.143 129 Y CA 1.565 59.603 58.100 -0.104 0.000 1.135 129 Y CB -1.019 36.901 38.460 -0.901 0.000 0.980 129 Y HN 0.419 nan 8.280 nan 0.000 0.499 130 Y N -0.105 120.210 120.300 0.026 0.000 2.040 130 Y HA -0.358 4.190 4.550 -0.004 0.000 0.275 130 Y C 2.586 178.412 175.900 -0.124 0.000 1.171 130 Y CA 2.282 60.389 58.100 0.012 0.000 1.123 130 Y CB -0.514 38.051 38.460 0.175 0.000 0.963 130 Y HN 0.076 nan 8.280 nan 0.000 0.493 131 I N -0.648 119.927 120.570 0.009 0.000 2.208 131 I HA -0.385 3.783 4.170 -0.004 0.000 0.245 131 I C 2.603 178.747 176.117 0.045 0.000 1.097 131 I CA 1.172 62.374 61.300 -0.163 0.000 1.363 131 I CB -0.725 36.984 38.000 -0.486 0.000 1.051 131 I HN 0.248 nan 8.210 nan 0.000 0.413 132 A N 1.160 124.133 122.820 0.255 0.000 1.902 132 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 132 A C 2.303 179.846 177.584 -0.070 0.000 1.181 132 A CA 1.523 53.697 52.037 0.228 0.000 0.623 132 A CB -0.867 18.330 19.000 0.329 0.000 0.818 132 A HN 0.390 nan 8.150 nan 0.000 0.443 133 I N -0.040 120.441 120.570 -0.147 0.000 2.264 133 I HA -0.257 3.911 4.170 -0.004 0.000 0.248 133 I C 2.067 178.101 176.117 -0.138 0.000 1.111 133 I CA 0.946 62.116 61.300 -0.217 0.000 1.382 133 I CB -0.254 37.588 38.000 -0.263 0.000 1.060 133 I HN 0.265 nan 8.210 nan 0.000 0.418 134 I N 0.184 120.690 120.570 -0.107 0.000 2.353 134 I HA -0.187 3.980 4.170 -0.004 0.000 0.248 134 I C 2.414 178.591 176.117 0.100 0.000 1.119 134 I CA 1.413 62.669 61.300 -0.073 0.000 1.417 134 I CB -1.041 36.877 38.000 -0.137 0.000 1.078 134 I HN 0.346 nan 8.210 nan 0.000 0.421 135 Q N 0.386 120.260 119.800 0.125 0.000 2.250 135 Q HA 0.080 4.417 4.340 -0.004 0.000 0.200 135 Q C 0.940 177.110 176.000 0.283 0.000 0.941 135 Q CA 0.287 56.238 55.803 0.247 0.000 0.872 135 Q CB -0.113 28.749 28.738 0.207 0.000 0.965 135 Q HN 0.438 nan 8.270 nan 0.000 0.480 136 R N 1.818 122.398 120.500 0.133 0.000 2.484 136 R HA 0.050 4.387 4.340 -0.004 0.000 0.293 136 R C 1.288 177.611 176.300 0.038 0.000 1.023 136 R CA 0.097 56.204 56.100 0.012 0.000 1.037 136 R CB 0.549 30.694 30.300 -0.259 0.000 0.951 136 R HN 0.076 nan 8.270 nan 0.000 0.418 137 K N 1.890 122.304 120.400 0.024 0.000 2.147 137 K HA -0.164 4.154 4.320 -0.004 0.000 0.205 137 K C 1.041 177.681 176.600 0.067 0.000 1.049 137 K CA 1.847 58.156 56.287 0.038 0.000 0.936 137 K CB 0.037 32.531 32.500 -0.011 0.000 0.722 137 K HN 0.643 nan 8.250 nan 0.000 0.446 138 D N -0.090 120.328 120.400 0.030 0.000 2.363 138 D HA -0.088 4.550 4.640 -0.004 0.000 0.226 138 D C 1.127 177.458 176.300 0.052 0.000 1.020 138 D CA 0.882 54.914 54.000 0.054 0.000 0.892 138 D CB -0.224 40.616 40.800 0.068 0.000 0.900 138 D HN 0.149 nan 8.370 nan 0.000 0.531 139 T N -4.325 110.249 114.554 0.035 0.000 3.085 139 T HA 0.087 4.434 4.350 -0.004 0.000 0.264 139 T C 0.276 174.997 174.700 0.034 0.000 1.019 139 T CA -0.805 61.287 62.100 -0.013 0.000 0.910 139 T CB -0.907 67.916 68.868 -0.074 0.000 1.059 139 T HN 0.107 nan 8.240 nan 0.000 0.542 140 Y N 2.756 123.063 120.300 0.012 0.000 2.805 140 Y HA 0.337 4.884 4.550 -0.004 0.000 0.331 140 Y C 1.473 177.447 175.900 0.123 0.000 1.241 140 Y CA 1.045 59.177 58.100 0.053 0.000 1.546 140 Y CB -0.322 38.172 38.460 0.056 0.000 1.248 140 Y HN 0.451 nan 8.280 nan 0.000 0.559 141 G N 5.267 113.738 108.800 -0.548 0.000 2.241 141 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.244 141 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.244 141 G C 0.040 174.991 174.900 0.085 0.000 0.998 141 G CA -0.076 44.834 45.100 -0.317 0.000 0.621 141 G HN 0.623 nan 8.290 nan 0.000 0.519 142 I N 2.123 122.700 120.570 0.011 0.000 2.752 142 I HA 0.124 4.292 4.170 -0.004 0.000 0.289 142 I C 1.323 177.378 176.117 -0.104 0.000 1.197 142 I CA 0.070 61.288 61.300 -0.138 0.000 1.432 142 I CB 0.814 38.649 38.000 -0.276 0.000 1.359 142 I HN -0.020 nan 8.210 nan 0.000 0.571 143 V N 8.125 128.008 119.914 -0.052 0.000 2.508 143 V HA 0.111 4.228 4.120 -0.004 0.000 0.281 143 V C 0.599 176.594 176.094 -0.164 0.000 1.041 143 V CA -0.446 61.795 62.300 -0.098 0.000 1.016 143 V CB 0.745 32.538 31.823 -0.050 0.000 0.984 143 V HN 0.400 nan 8.190 nan 0.000 0.478 144 L N 8.257 129.365 121.223 -0.192 0.000 2.350 144 L HA 0.432 4.770 4.340 -0.004 0.000 0.275 144 L C -1.801 174.969 176.870 -0.166 0.000 1.099 144 L CA -1.612 53.115 54.840 -0.189 0.000 0.808 144 L CB 1.325 43.361 42.059 -0.037 0.000 1.149 144 L HN 0.459 nan 8.230 nan 0.000 0.442 145 P HA 0.133 nan 4.420 nan 0.000 0.274 145 P C -0.832 176.368 177.300 -0.167 0.000 1.237 145 P CA -0.550 62.357 63.100 -0.321 0.000 0.793 145 P CB 0.907 32.270 31.700 -0.562 0.000 0.977 146 A N 3.429 126.107 122.820 -0.237 0.000 2.520 146 A HA 0.203 4.520 4.320 -0.004 0.000 0.245 146 A C -1.295 175.926 177.584 -0.605 0.000 1.072 146 A CA -0.815 50.929 52.037 -0.488 0.000 0.761 146 A CB -1.064 17.307 19.000 -1.049 0.000 1.004 146 A HN 0.383 nan 8.150 nan 0.000 0.499 147 P HA -0.214 nan 4.420 nan 0.000 0.216 147 P C 0.789 177.673 177.300 -0.692 0.000 1.150 147 P CA 1.964 64.767 63.100 -0.495 0.000 0.843 147 P CB -0.181 31.170 31.700 -0.581 0.000 0.787 148 Y N -1.425 118.222 120.300 -1.089 0.000 2.571 148 Y HA 0.061 4.609 4.550 -0.004 0.000 0.294 148 Y C 2.074 177.703 175.900 -0.452 0.000 1.141 148 Y CA 0.399 57.697 58.100 -1.337 0.000 1.308 148 Y CB -1.295 36.148 38.460 -1.695 0.000 1.002 148 Y HN 0.046 nan 8.280 nan 0.000 0.551 149 E N 0.470 120.498 120.200 -0.288 0.000 2.190 149 E HA -0.045 4.302 4.350 -0.004 0.000 0.191 149 E C 1.671 178.263 176.600 -0.013 0.000 0.978 149 E CA 0.528 56.943 56.400 0.025 0.000 0.839 149 E CB 0.205 29.882 29.700 -0.038 0.000 0.787 149 E HN 0.424 nan 8.360 nan 0.000 0.473 150 I N 0.080 120.564 120.570 -0.144 0.000 2.585 150 I HA -0.100 4.067 4.170 -0.004 0.000 0.254 150 I C 0.497 176.444 176.117 -0.284 0.000 1.129 150 I CA 0.907 62.072 61.300 -0.225 0.000 1.455 150 I CB -0.371 37.429 38.000 -0.333 0.000 1.111 150 I HN 0.087 nan 8.210 nan 0.000 0.433 151 Y N 2.117 122.484 120.300 0.111 0.000 2.631 151 Y HA 0.314 4.862 4.550 -0.004 0.000 0.361 151 Y C -1.359 174.709 175.900 0.280 0.000 0.941 151 Y CA -2.361 55.848 58.100 0.182 0.000 1.327 151 Y CB -0.420 38.152 38.460 0.187 0.000 1.299 151 Y HN 0.064 nan 8.280 nan 0.000 0.578 152 P HA -0.241 nan 4.420 nan 0.000 0.218 152 P C 1.003 178.462 177.300 0.265 0.000 1.146 152 P CA 1.627 64.947 63.100 0.366 0.000 0.813 152 P CB 0.451 32.337 31.700 0.309 0.000 0.778 153 E N 0.240 120.539 120.200 0.164 0.000 2.511 153 E HA -0.052 4.296 4.350 -0.004 0.000 0.196 153 E C 1.607 178.165 176.600 -0.071 0.000 1.066 153 E CA 0.451 56.860 56.400 0.014 0.000 0.871 153 E CB -0.861 28.824 29.700 -0.025 0.000 0.863 153 E HN 0.353 nan 8.360 nan 0.000 0.520 154 L N -0.847 120.378 121.223 0.004 0.000 2.766 154 L HA 0.295 4.633 4.340 -0.004 0.000 0.242 154 L C 0.712 177.347 176.870 -0.392 0.000 1.136 154 L CA -0.066 54.621 54.840 -0.256 0.000 0.933 154 L CB 0.156 41.998 42.059 -0.362 0.000 1.241 154 L HN -0.067 nan 8.230 nan 0.000 0.522 155 F N -1.209 118.733 119.950 -0.012 0.000 2.746 155 F HA 0.315 4.839 4.527 -0.004 0.000 0.320 155 F C 0.117 175.961 175.800 0.074 0.000 1.097 155 F CA -0.141 57.876 58.000 0.028 0.000 1.195 155 F CB 1.308 40.327 39.000 0.031 0.000 1.056 155 F HN -0.253 nan 8.300 nan 0.000 0.562 156 V N 0.991 121.001 119.914 0.160 0.000 2.777 156 V HA 0.384 4.501 4.120 -0.004 0.000 0.306 156 V C -0.901 175.160 176.094 -0.055 0.000 1.112 156 V CA -0.927 61.433 62.300 0.099 0.000 0.917 156 V CB 1.522 33.440 31.823 0.157 0.000 1.018 156 V HN 0.012 nan 8.190 nan 0.000 0.426 157 N N 4.235 122.894 118.700 -0.069 0.000 2.395 157 N HA 0.028 4.766 4.740 -0.004 0.000 0.246 157 N C 1.239 176.604 175.510 -0.241 0.000 1.246 157 N CA 0.549 53.513 53.050 -0.143 0.000 0.879 157 N CB 0.762 39.198 38.487 -0.084 0.000 1.098 157 N HN 0.772 nan 8.380 nan 0.000 0.444 158 I N -0.701 119.657 120.570 -0.352 0.000 2.657 158 I HA -0.231 3.936 4.170 -0.004 0.000 0.261 158 I C 1.736 177.470 176.117 -0.638 0.000 1.212 158 I CA 1.259 62.184 61.300 -0.626 0.000 1.453 158 I CB -0.574 36.953 38.000 -0.788 0.000 1.092 158 I HN 0.537 nan 8.210 nan 0.000 0.452 159 D N 1.256 121.470 120.400 -0.311 0.000 2.117 159 D HA -0.258 4.379 4.640 -0.004 0.000 0.198 159 D C 2.058 178.299 176.300 -0.099 0.000 0.982 159 D CA 2.141 56.056 54.000 -0.141 0.000 0.828 159 D CB -0.699 40.080 40.800 -0.034 0.000 0.967 159 D HN 0.540 nan 8.370 nan 0.000 0.464 160 T N -1.528 112.951 114.554 -0.125 0.000 3.014 160 T HA -0.045 4.302 4.350 -0.004 0.000 0.263 160 T C 2.009 176.552 174.700 -0.262 0.000 1.078 160 T CA 1.600 63.636 62.100 -0.108 0.000 1.135 160 T CB -0.526 68.305 68.868 -0.061 0.000 0.895 160 T HN 0.041 nan 8.240 nan 0.000 0.480 161 T N 1.039 115.381 114.554 -0.354 0.000 2.746 161 T HA -0.032 4.316 4.350 -0.004 0.000 0.267 161 T C 1.395 175.742 174.700 -0.587 0.000 1.039 161 T CA 1.291 63.075 62.100 -0.527 0.000 1.142 161 T CB -0.484 68.011 68.868 -0.621 0.000 0.866 161 T HN 0.422 nan 8.240 nan 0.000 0.444 162 Y N 1.626 121.654 120.300 -0.453 0.000 2.352 162 Y HA 0.062 4.610 4.550 -0.004 0.000 0.292 162 Y C 2.276 178.123 175.900 -0.088 0.000 1.136 162 Y CA 0.041 57.986 58.100 -0.259 0.000 1.227 162 Y CB -0.485 37.916 38.460 -0.098 0.000 0.991 162 Y HN 0.236 nan 8.280 nan 0.000 0.545 163 K N -0.557 119.874 120.400 0.051 0.000 2.057 163 K HA -0.134 4.183 4.320 -0.004 0.000 0.206 163 K C 2.116 178.746 176.600 0.051 0.000 1.050 163 K CA 1.382 57.734 56.287 0.108 0.000 0.935 163 K CB -0.220 32.404 32.500 0.208 0.000 0.715 163 K HN 0.249 nan 8.250 nan 0.000 0.439 164 M N -0.153 119.269 119.600 -0.296 0.000 2.159 164 M HA -0.140 4.337 4.480 -0.004 0.000 0.263 164 M C 1.756 178.135 176.300 0.131 0.000 1.063 164 M CA 1.359 56.469 55.300 -0.317 0.000 1.110 164 M CB -0.239 32.080 32.600 -0.468 0.000 1.374 164 M HN 0.045 nan 8.290 nan 0.000 0.411 165 F N 0.430 120.379 119.950 -0.002 0.000 2.102 165 F HA -0.150 4.374 4.527 -0.004 0.000 0.298 165 F C 2.638 178.450 175.800 0.019 0.000 1.105 165 F CA 1.349 59.378 58.000 0.048 0.000 1.239 165 F CB -1.176 37.882 39.000 0.097 0.000 0.991 165 F HN 0.155 nan 8.300 nan 0.000 0.474 166 R N -0.082 120.557 120.500 0.231 0.000 2.091 166 R HA -0.158 4.180 4.340 -0.004 0.000 0.238 166 R C 2.061 178.407 176.300 0.077 0.000 1.136 166 R CA 2.073 58.241 56.100 0.114 0.000 0.959 166 R CB -0.494 29.861 30.300 0.091 0.000 0.856 166 R HN 0.220 nan 8.270 nan 0.000 0.437 167 T N 0.759 115.368 114.554 0.092 0.000 2.746 167 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 167 T C 1.678 176.348 174.700 -0.050 0.000 1.039 167 T CA 1.645 63.745 62.100 -0.000 0.000 1.142 167 T CB -0.151 68.712 68.868 -0.009 0.000 0.866 167 T HN 0.145 nan 8.240 nan 0.000 0.444 168 K N 1.087 121.493 120.400 0.010 0.000 2.097 168 K HA 0.141 4.458 4.320 -0.004 0.000 0.205 168 K C 2.130 178.728 176.600 -0.004 0.000 1.050 168 K CA 1.263 57.553 56.287 0.005 0.000 0.938 168 K CB -0.363 32.175 32.500 0.063 0.000 0.718 168 K HN 0.329 nan 8.250 nan 0.000 0.442 169 M N -0.066 119.534 119.600 0.000 0.000 2.254 169 M HA -0.121 4.356 4.480 -0.004 0.000 0.265 169 M C 1.782 178.072 176.300 -0.017 0.000 1.066 169 M CA 1.474 56.761 55.300 -0.021 0.000 1.123 169 M CB -0.053 32.529 32.600 -0.030 0.000 1.388 169 M HN 0.152 nan 8.290 nan 0.000 0.425 170 Q N -0.069 119.725 119.800 -0.011 0.000 2.451 170 Q HA -0.023 4.315 4.340 -0.004 0.000 0.206 170 Q C 0.095 176.089 176.000 -0.009 0.000 0.947 170 Q CA -0.014 55.785 55.803 -0.007 0.000 0.937 170 Q CB -0.083 28.657 28.738 0.003 0.000 1.025 170 Q HN 0.435 nan 8.270 nan 0.000 0.511 171 N N 0.169 118.856 118.700 -0.023 0.000 2.738 171 N HA -0.176 4.561 4.740 -0.004 0.000 0.249 171 N C -0.495 175.010 175.510 -0.008 0.000 1.047 171 N CA 1.127 54.168 53.050 -0.016 0.000 0.707 171 N CB -1.142 37.347 38.487 0.003 0.000 0.937 171 N HN 0.507 nan 8.380 nan 0.000 0.545 172 G N -1.486 107.267 108.800 -0.078 0.000 2.353 172 G HA2 0.038 3.995 3.960 -0.004 0.000 0.615 172 G HA3 0.038 3.995 3.960 -0.004 0.000 0.615 172 G C -0.966 173.940 174.900 0.010 0.000 1.280 172 G CA -0.478 44.603 45.100 -0.032 0.000 1.000 172 G HN 0.413 nan 8.290 nan 0.000 0.516 173 L N 0.783 122.094 121.223 0.146 0.000 2.290 173 L HA 0.437 4.774 4.340 -0.004 0.000 0.284 173 L C 1.652 178.585 176.870 0.105 0.000 1.078 173 L CA -0.711 54.210 54.840 0.136 0.000 0.815 173 L CB 1.191 43.375 42.059 0.207 0.000 1.162 173 L HN 0.554 nan 8.230 nan 0.000 0.435 174 I N 1.873 122.492 120.570 0.080 0.000 2.500 174 I HA -0.079 4.089 4.170 -0.004 0.000 0.252 174 I C 0.765 176.924 176.117 0.070 0.000 1.142 174 I CA 1.021 62.360 61.300 0.065 0.000 1.451 174 I CB 0.101 38.130 38.000 0.050 0.000 1.093 174 I HN 0.718 nan 8.210 nan 0.000 0.430 175 N N 0.753 119.505 118.700 0.086 0.000 2.685 175 N HA 0.158 4.896 4.740 -0.004 0.000 0.252 175 N C -2.042 173.531 175.510 0.104 0.000 1.261 175 N CA -1.095 52.006 53.050 0.085 0.000 0.768 175 N CB 1.294 39.832 38.487 0.084 0.000 1.304 175 N HN -0.202 nan 8.380 nan 0.000 0.536 176 P HA -0.212 nan 4.420 nan 0.000 0.216 176 P C 0.906 178.263 177.300 0.094 0.000 1.150 176 P CA 1.160 64.323 63.100 0.105 0.000 0.837 176 P CB 0.432 32.185 31.700 0.087 0.000 0.786 177 E N 0.191 120.434 120.200 0.072 0.000 2.051 177 E HA -0.169 4.179 4.350 -0.004 0.000 0.192 177 E C 2.096 178.730 176.600 0.056 0.000 0.991 177 E CA 1.285 57.716 56.400 0.052 0.000 0.799 177 E CB -0.399 29.323 29.700 0.037 0.000 0.748 177 E HN 0.127 nan 8.360 nan 0.000 0.449 178 A N 1.070 123.941 122.820 0.086 0.000 1.898 178 A HA -0.042 4.276 4.320 -0.004 0.000 0.216 178 A C 2.372 180.061 177.584 0.175 0.000 1.181 178 A CA 1.585 53.691 52.037 0.116 0.000 0.620 178 A CB -0.660 18.441 19.000 0.170 0.000 0.819 178 A HN 0.397 nan 8.150 nan 0.000 0.442 179 A N -0.465 122.492 122.820 0.229 0.000 1.978 179 A HA -0.032 4.286 4.320 -0.004 0.000 0.220 179 A C 2.157 179.885 177.584 0.240 0.000 1.170 179 A CA 1.698 53.926 52.037 0.319 0.000 0.636 179 A CB -0.930 18.210 19.000 0.234 0.000 0.810 179 A HN 0.394 nan 8.150 nan 0.000 0.448 180 V N 0.501 120.503 119.914 0.147 0.000 2.453 180 V HA -0.239 3.878 4.120 -0.004 0.000 0.252 180 V C 2.376 178.517 176.094 0.079 0.000 1.068 180 V CA 2.155 64.552 62.300 0.162 0.000 1.070 180 V CB -0.656 31.225 31.823 0.096 0.000 0.664 180 V HN 0.539 nan 8.190 nan 0.000 0.461 181 E N -0.857 119.253 120.200 -0.148 0.000 2.338 181 E HA -0.142 4.205 4.350 -0.004 0.000 0.197 181 E C 1.395 177.720 176.600 -0.457 0.000 1.007 181 E CA 1.058 57.224 56.400 -0.389 0.000 0.849 181 E CB -0.168 29.163 29.700 -0.616 0.000 0.774 181 E HN 0.841 nan 8.360 nan 0.000 0.506 182 Y N -0.694 119.708 120.300 0.169 0.000 2.555 182 Y HA 0.329 4.876 4.550 -0.004 0.000 0.259 182 Y C 1.450 177.496 175.900 0.244 0.000 1.179 182 Y CA 0.062 58.270 58.100 0.181 0.000 1.230 182 Y CB 0.780 39.332 38.460 0.153 0.000 1.146 182 Y HN 0.054 nan 8.280 nan 0.000 0.526 183 G N 1.229 110.266 108.800 0.396 0.000 2.143 183 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.248 183 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.248 183 G C -0.129 174.946 174.900 0.293 0.000 0.991 183 G CA -0.009 45.333 45.100 0.403 0.000 0.689 183 G HN 0.375 nan 8.290 nan 0.000 0.522 184 I N 0.822 121.539 120.570 0.245 0.000 2.328 184 I HA 0.519 4.687 4.170 -0.004 0.000 0.287 184 I C 0.184 176.339 176.117 0.064 0.000 1.012 184 I CA -0.990 60.328 61.300 0.030 0.000 1.195 184 I CB 1.542 39.587 38.000 0.075 0.000 1.350 184 I HN -0.104 nan 8.210 nan 0.000 0.464 185 V N 5.885 125.787 119.914 -0.019 0.000 2.914 185 V HA 0.416 4.534 4.120 -0.004 0.000 0.314 185 V C -0.233 175.824 176.094 -0.062 0.000 1.084 185 V CA -0.956 61.367 62.300 0.039 0.000 0.963 185 V CB 2.561 34.466 31.823 0.137 0.000 1.025 185 V HN 0.592 nan 8.190 nan 0.000 0.432 186 K N 2.497 122.862 120.400 -0.058 0.000 2.265 186 K HA 0.549 4.866 4.320 -0.004 0.000 0.267 186 K C -0.807 175.719 176.600 -0.123 0.000 0.994 186 K CA -0.367 55.816 56.287 -0.174 0.000 0.860 186 K CB 0.971 33.346 32.500 -0.209 0.000 1.099 186 K HN 0.777 nan 8.250 nan 0.000 0.448 187 E N 4.564 124.686 120.200 -0.129 0.000 2.218 187 E HA 0.143 4.490 4.350 -0.004 0.000 0.263 187 E C -0.905 175.675 176.600 -0.034 0.000 0.879 187 E CA -0.730 55.623 56.400 -0.078 0.000 0.762 187 E CB 1.423 31.069 29.700 -0.090 0.000 1.166 187 E HN 0.720 nan 8.360 nan 0.000 0.415 188 D N 2.005 122.389 120.400 -0.026 0.000 3.798 188 D HA -0.256 4.381 4.640 -0.004 0.000 0.150 188 D C 0.245 176.526 176.300 -0.030 0.000 0.953 188 D CA 1.268 55.276 54.000 0.015 0.000 1.089 188 D CB -0.587 40.282 40.800 0.116 0.000 0.535 188 D HN 0.513 nan 8.370 nan 0.000 0.563 189 N N 0.052 118.751 118.700 -0.002 0.000 2.214 189 N HA 0.178 4.916 4.740 -0.004 0.000 0.214 189 N C -0.768 174.565 175.510 -0.295 0.000 1.132 189 N CA 0.073 53.029 53.050 -0.157 0.000 0.856 189 N CB 0.200 38.600 38.487 -0.146 0.000 1.020 189 N HN 0.328 nan 8.380 nan 0.000 0.509 190 H N -1.041 117.922 119.070 -0.179 0.000 2.502 190 H HA 0.334 4.887 4.556 -0.004 0.000 0.338 190 H C -0.844 174.301 175.328 -0.305 0.000 1.155 190 H CA -0.351 55.612 56.048 -0.141 0.000 1.237 190 H CB 0.666 30.386 29.762 -0.071 0.000 1.534 190 H HN 0.040 nan 8.280 nan 0.000 0.523 191 Y N 1.051 121.399 120.300 0.080 0.000 2.342 191 Y HA 0.355 4.903 4.550 -0.004 0.000 0.338 191 Y C -0.384 175.408 175.900 -0.180 0.000 0.965 191 Y CA -0.705 57.349 58.100 -0.077 0.000 1.159 191 Y CB 0.938 39.390 38.460 -0.014 0.000 1.157 191 Y HN 0.298 nan 8.280 nan 0.000 0.486 192 V N 4.807 124.586 119.914 -0.225 0.000 2.481 192 V HA 0.280 4.397 4.120 -0.004 0.000 0.286 192 V C -0.891 174.905 176.094 -0.497 0.000 1.042 192 V CA -1.065 61.057 62.300 -0.296 0.000 0.928 192 V CB 0.749 32.364 31.823 -0.347 0.000 0.986 192 V HN 0.533 nan 8.190 nan 0.000 0.462 193 Y N 3.336 123.520 120.300 -0.194 0.000 2.338 193 Y HA 0.497 5.045 4.550 -0.004 0.000 0.328 193 Y C -0.353 175.411 175.900 -0.227 0.000 0.965 193 Y CA -0.751 57.278 58.100 -0.117 0.000 1.208 193 Y CB 1.111 39.538 38.460 -0.055 0.000 1.132 193 Y HN 0.534 nan 8.280 nan 0.000 0.469 194 Y N 1.732 121.982 120.300 -0.084 0.000 2.436 194 Y HA 0.242 4.789 4.550 -0.004 0.000 0.336 194 Y C 0.698 176.601 175.900 0.006 0.000 1.049 194 Y CA 0.267 58.296 58.100 -0.117 0.000 1.294 194 Y CB 1.108 39.382 38.460 -0.309 0.000 1.179 194 Y HN 0.451 nan 8.280 nan 0.000 0.520 195 S N 4.691 120.448 115.700 0.095 0.000 2.530 195 S HA 0.361 4.829 4.470 -0.004 0.000 0.322 195 S C -0.565 173.997 174.600 -0.062 0.000 1.085 195 S CA -0.967 57.255 58.200 0.037 0.000 1.096 195 S CB 0.008 63.212 63.200 0.006 0.000 0.988 195 S HN 0.635 nan 8.310 nan 0.000 0.466 196 N N 2.648 121.333 118.700 -0.024 0.000 2.467 196 N HA 0.271 5.009 4.740 -0.004 0.000 0.262 196 N C -0.829 174.596 175.510 -0.141 0.000 1.234 196 N CA 0.073 53.080 53.050 -0.072 0.000 0.952 196 N CB 0.259 38.783 38.487 0.061 0.000 1.158 196 N HN 0.548 nan 8.380 nan 0.000 0.463 197 Y N 0.024 120.402 120.300 0.129 0.000 2.300 197 Y HA -0.015 4.533 4.550 -0.004 0.000 0.328 197 Y C 2.061 178.000 175.900 0.067 0.000 1.270 197 Y CA -0.483 57.678 58.100 0.101 0.000 1.352 197 Y CB 0.511 39.045 38.460 0.124 0.000 1.286 197 Y HN 0.561 nan 8.280 nan 0.000 0.536 198 S N 0.615 116.435 115.700 0.200 0.000 2.402 198 S HA -0.275 4.193 4.470 -0.004 0.000 0.233 198 S C 1.512 176.131 174.600 0.032 0.000 1.030 198 S CA 1.501 59.757 58.200 0.095 0.000 1.003 198 S CB -0.652 62.604 63.200 0.094 0.000 0.813 198 S HN 0.870 nan 8.310 nan 0.000 0.477 199 N N 2.969 121.679 118.700 0.017 0.000 2.513 199 N HA -0.043 4.695 4.740 -0.004 0.000 0.187 199 N C 1.331 176.839 175.510 -0.004 0.000 1.056 199 N CA 1.256 54.244 53.050 -0.105 0.000 0.907 199 N CB -0.675 37.758 38.487 -0.090 0.000 0.954 199 N HN 0.660 nan 8.380 nan 0.000 0.445 200 A N -0.524 122.296 122.820 0.001 0.000 2.275 200 A HA 0.322 4.639 4.320 -0.004 0.000 0.212 200 A C 1.690 179.219 177.584 -0.092 0.000 1.201 200 A CA -0.034 51.909 52.037 -0.156 0.000 0.843 200 A CB -0.169 18.780 19.000 -0.085 0.000 0.873 200 A HN 0.304 nan 8.150 nan 0.000 0.492 201 I N -3.253 117.304 120.570 -0.022 0.000 4.770 201 I HA 0.232 4.399 4.170 -0.004 0.000 0.327 201 I C 0.140 176.267 176.117 0.016 0.000 1.271 201 I CA 1.033 62.332 61.300 -0.002 0.000 1.320 201 I CB 1.380 39.388 38.000 0.013 0.000 1.319 201 I HN 0.012 nan 8.210 nan 0.000 0.462 202 T N -0.550 114.020 114.554 0.028 0.000 3.172 202 T HA 0.322 4.670 4.350 -0.004 0.000 0.320 202 T C -1.920 172.786 174.700 0.010 0.000 1.085 202 T CA -0.213 61.923 62.100 0.060 0.000 1.052 202 T CB 0.681 69.611 68.868 0.104 0.000 1.107 202 T HN -0.000 nan 8.240 nan 0.000 0.458 203 Y N 5.875 126.136 120.300 -0.065 0.000 2.553 203 Y HA 0.278 4.825 4.550 -0.004 0.000 0.369 203 Y C 0.822 176.658 175.900 -0.106 0.000 0.964 203 Y CA -1.235 56.777 58.100 -0.146 0.000 1.156 203 Y CB -0.146 38.260 38.460 -0.090 0.000 1.218 203 Y HN 0.827 nan 8.280 nan 0.000 0.630 204 Y N -0.901 119.431 120.300 0.054 0.000 2.421 204 Y HA 0.050 4.598 4.550 -0.004 0.000 0.292 204 Y C 0.086 176.068 175.900 0.136 0.000 1.136 204 Y CA 0.454 58.590 58.100 0.060 0.000 1.255 204 Y CB -0.314 38.128 38.460 -0.030 0.000 0.991 204 Y HN 0.341 nan 8.280 nan 0.000 0.552 205 N N -0.939 117.755 118.700 -0.010 0.000 2.823 205 N HA 0.075 4.812 4.740 -0.004 0.000 0.251 205 N C -0.049 175.482 175.510 0.036 0.000 1.392 205 N CA -0.448 52.662 53.050 0.100 0.000 0.864 205 N CB 0.665 39.249 38.487 0.161 0.000 1.481 205 N HN 0.223 nan 8.380 nan 0.000 0.508 206 E N -0.544 119.729 120.200 0.122 0.000 2.219 206 E HA -0.255 4.092 4.350 -0.004 0.000 0.198 206 E C 0.330 176.957 176.600 0.045 0.000 0.998 206 E CA 1.227 57.717 56.400 0.150 0.000 0.818 206 E CB -0.265 29.511 29.700 0.126 0.000 0.741 206 E HN 0.615 nan 8.360 nan 0.000 0.477 207 E N 0.826 121.019 120.200 -0.012 0.000 2.333 207 E HA -0.160 4.188 4.350 -0.004 0.000 0.198 207 E C 1.947 178.470 176.600 -0.129 0.000 1.007 207 E CA 0.600 56.982 56.400 -0.029 0.000 0.845 207 E CB -0.085 29.636 29.700 0.035 0.000 0.766 207 E HN 0.399 nan 8.360 nan 0.000 0.507 208 Q N 0.525 120.122 119.800 -0.337 0.000 2.226 208 Q HA -0.170 4.167 4.340 -0.004 0.000 0.204 208 Q C 2.094 177.865 176.000 -0.381 0.000 0.975 208 Q CA 1.026 56.501 55.803 -0.546 0.000 0.866 208 Q CB -0.399 27.661 28.738 -1.129 0.000 0.915 208 Q HN 0.248 nan 8.270 nan 0.000 0.440 209 R N 0.113 120.499 120.500 -0.191 0.000 2.249 209 R HA -0.129 4.209 4.340 -0.004 0.000 0.230 209 R C 1.043 177.415 176.300 0.121 0.000 1.121 209 R CA 0.952 57.124 56.100 0.120 0.000 0.997 209 R CB -0.120 30.332 30.300 0.252 0.000 0.867 209 R HN 0.067 nan 8.270 nan 0.000 0.465 210 L N 0.249 121.443 121.223 -0.048 0.000 2.607 210 L HA 0.380 4.718 4.340 -0.004 0.000 0.228 210 L C 1.846 178.516 176.870 -0.334 0.000 1.123 210 L CA 0.796 55.505 54.840 -0.219 0.000 0.890 210 L CB -0.009 41.958 42.059 -0.155 0.000 1.103 210 L HN 0.316 nan 8.230 nan 0.000 0.468 211 A N 0.120 122.840 122.820 -0.167 0.000 1.958 211 A HA -0.297 4.021 4.320 -0.004 0.000 0.221 211 A C 2.133 179.456 177.584 -0.434 0.000 1.178 211 A CA 2.266 54.210 52.037 -0.154 0.000 0.642 211 A CB -1.032 17.974 19.000 0.011 0.000 0.816 211 A HN 0.617 nan 8.150 nan 0.000 0.453 212 Y N -3.149 116.898 120.300 -0.422 0.000 2.403 212 Y HA -0.011 4.537 4.550 -0.004 0.000 0.291 212 Y C 1.838 177.463 175.900 -0.458 0.000 1.143 212 Y CA 1.073 58.622 58.100 -0.919 0.000 1.257 212 Y CB -0.640 37.624 38.460 -0.325 0.000 0.984 212 Y HN 0.257 nan 8.280 nan 0.000 0.550 213 F N 2.131 121.462 119.950 -1.033 0.000 2.298 213 F HA 0.033 4.558 4.527 -0.004 0.000 0.282 213 F C 2.571 178.202 175.800 -0.283 0.000 1.045 213 F CA 1.731 59.387 58.000 -0.573 0.000 1.280 213 F CB -0.851 37.751 39.000 -0.664 0.000 1.114 213 F HN 0.068 nan 8.300 nan 0.000 0.546 214 T N -2.163 112.223 114.554 -0.281 0.000 2.946 214 T HA -0.149 4.199 4.350 -0.004 0.000 0.271 214 T C 1.310 175.899 174.700 -0.186 0.000 1.104 214 T CA 1.751 63.734 62.100 -0.195 0.000 1.114 214 T CB -0.504 68.384 68.868 0.034 0.000 0.867 214 T HN 0.484 nan 8.240 nan 0.000 0.513 215 E N 0.615 120.700 120.200 -0.192 0.000 2.498 215 E HA 0.164 4.511 4.350 -0.004 0.000 0.203 215 E C -0.255 176.368 176.600 0.038 0.000 1.013 215 E CA -0.354 56.024 56.400 -0.036 0.000 0.927 215 E CB 0.270 30.046 29.700 0.127 0.000 1.012 215 E HN 0.567 nan 8.360 nan 0.000 0.482 216 D N 1.132 121.472 120.400 -0.101 0.000 2.450 216 D HA -0.058 4.579 4.640 -0.004 0.000 0.247 216 D C 1.578 177.931 176.300 0.089 0.000 1.162 216 D CA 0.031 54.042 54.000 0.019 0.000 0.879 216 D CB 0.685 41.443 40.800 -0.070 0.000 1.163 216 D HN 0.160 nan 8.370 nan 0.000 0.472 217 I N 1.310 121.953 120.570 0.121 0.000 2.361 217 I HA -0.023 4.145 4.170 -0.004 0.000 0.251 217 I C 1.804 178.040 176.117 0.199 0.000 1.133 217 I CA 1.130 62.525 61.300 0.158 0.000 1.413 217 I CB -0.449 37.328 38.000 -0.371 0.000 1.073 217 I HN 0.434 nan 8.210 nan 0.000 0.424 218 G N 1.684 110.534 108.800 0.083 0.000 2.394 218 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.215 218 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.215 218 G C 1.578 176.644 174.900 0.276 0.000 1.165 218 G CA 0.771 45.994 45.100 0.205 0.000 0.784 218 G HN 0.375 nan 8.290 nan 0.000 0.535 219 L N 1.241 122.552 121.223 0.146 0.000 2.017 219 L HA 0.008 4.345 4.340 -0.004 0.000 0.208 219 L C 2.317 179.348 176.870 0.269 0.000 1.073 219 L CA 2.087 57.001 54.840 0.124 0.000 0.745 219 L CB -0.804 41.117 42.059 -0.229 0.000 0.894 219 L HN 0.187 nan 8.230 nan 0.000 0.432 220 N N -0.421 118.418 118.700 0.231 0.000 2.188 220 N HA -0.098 4.639 4.740 -0.004 0.000 0.184 220 N C 1.821 177.614 175.510 0.471 0.000 1.018 220 N CA 1.379 54.594 53.050 0.273 0.000 0.858 220 N CB -0.371 38.201 38.487 0.142 0.000 0.989 220 N HN 0.501 nan 8.380 nan 0.000 0.426 221 A N -0.018 123.140 122.820 0.563 0.000 1.969 221 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 221 A C 1.995 179.891 177.584 0.521 0.000 1.169 221 A CA 1.015 53.313 52.037 0.435 0.000 0.635 221 A CB -0.942 18.255 19.000 0.329 0.000 0.810 221 A HN 0.480 nan 8.150 nan 0.000 0.445 222 Y N -1.009 119.593 120.300 0.504 0.000 2.165 222 Y HA -0.303 4.244 4.550 -0.004 0.000 0.286 222 Y C 2.115 178.406 175.900 0.653 0.000 1.155 222 Y CA 1.827 60.282 58.100 0.591 0.000 1.164 222 Y CB -0.784 37.952 38.460 0.460 0.000 0.978 222 Y HN 0.470 nan 8.280 nan 0.000 0.513 223 Y N -0.918 119.557 120.300 0.291 0.000 2.263 223 Y HA -0.249 4.299 4.550 -0.004 0.000 0.292 223 Y C 2.394 178.510 175.900 0.360 0.000 1.130 223 Y CA 1.277 59.526 58.100 0.248 0.000 1.179 223 Y CB -0.556 38.038 38.460 0.224 0.000 0.998 223 Y HN 0.216 nan 8.280 nan 0.000 0.532 224 F N -0.194 119.873 119.950 0.195 0.000 2.095 224 F HA -0.309 4.215 4.527 -0.004 0.000 0.298 224 F C 1.660 177.432 175.800 -0.046 0.000 1.104 224 F CA 1.598 59.600 58.000 0.004 0.000 1.232 224 F CB -0.564 38.377 39.000 -0.098 0.000 0.987 224 F HN 0.009 nan 8.300 nan 0.000 0.475 225 F N -0.257 119.785 119.950 0.153 0.000 2.216 225 F HA -0.172 4.352 4.527 -0.004 0.000 0.300 225 F C 2.175 177.979 175.800 0.005 0.000 1.085 225 F CA 1.255 59.299 58.000 0.074 0.000 1.326 225 F CB -1.421 37.798 39.000 0.366 0.000 1.027 225 F HN 0.126 nan 8.300 nan 0.000 0.497 226 F N 0.305 120.233 119.950 -0.037 0.000 2.126 226 F HA -0.240 4.284 4.527 -0.004 0.000 0.299 226 F C 2.701 178.291 175.800 -0.350 0.000 1.096 226 F CA 2.200 60.004 58.000 -0.326 0.000 1.255 226 F CB -0.920 37.578 39.000 -0.837 0.000 0.997 226 F HN 0.074 nan 8.300 nan 0.000 0.479 227 H N 0.815 119.418 119.070 -0.777 0.000 2.270 227 H HA -0.150 4.404 4.556 -0.004 0.000 0.299 227 H C 2.230 177.086 175.328 -0.786 0.000 1.077 227 H CA 2.814 58.233 56.048 -1.048 0.000 1.294 227 H CB -0.793 28.072 29.762 -1.496 0.000 1.371 227 H HN 0.421 nan 8.280 nan 0.000 0.491 228 I N -1.644 118.425 120.570 -0.835 0.000 2.756 228 I HA -0.170 3.998 4.170 -0.004 0.000 0.262 228 I C 2.134 178.000 176.117 -0.418 0.000 1.225 228 I CA 1.565 62.410 61.300 -0.759 0.000 1.472 228 I CB -0.562 37.011 38.000 -0.712 0.000 1.094 228 I HN 0.237 nan 8.210 nan 0.000 0.454 229 H N 1.867 120.752 119.070 -0.308 0.000 2.423 229 H HA 0.131 4.685 4.556 -0.004 0.000 0.297 229 H C 0.236 175.484 175.328 -0.133 0.000 1.075 229 H CA 1.123 57.138 56.048 -0.055 0.000 1.342 229 H CB 0.430 30.202 29.762 0.018 0.000 1.395 229 H HN 0.424 nan 8.280 nan 0.000 0.530 230 L N 1.036 122.103 121.223 -0.260 0.000 2.588 230 L HA 0.353 4.691 4.340 -0.004 0.000 0.256 230 L C -2.930 173.546 176.870 -0.656 0.000 1.083 230 L CA -1.486 53.137 54.840 -0.363 0.000 0.909 230 L CB 1.471 43.298 42.059 -0.386 0.000 1.121 230 L HN -0.197 nan 8.230 nan 0.000 0.470 231 P HA 0.138 nan 4.420 nan 0.000 0.267 231 P C 0.775 177.569 177.300 -0.843 0.000 1.200 231 P CA 0.005 62.309 63.100 -1.326 0.000 0.772 231 P CB 0.293 30.600 31.700 -2.323 0.000 0.855 232 F N 1.871 121.627 119.950 -0.323 0.000 2.216 232 F HA -0.091 4.434 4.527 -0.004 0.000 0.300 232 F C 1.553 177.383 175.800 0.050 0.000 1.085 232 F CA 0.448 58.441 58.000 -0.013 0.000 1.326 232 F CB -1.323 37.827 39.000 0.250 0.000 1.027 232 F HN 0.398 nan 8.300 nan 0.000 0.497 233 W N -1.369 119.598 121.300 -0.556 0.000 3.047 233 W HA 0.120 4.778 4.660 -0.004 0.000 0.250 233 W C -0.087 176.449 176.519 0.027 0.000 1.314 233 W CA -0.801 56.410 57.345 -0.223 0.000 1.540 233 W CB -0.994 28.205 29.460 -0.434 0.000 1.127 233 W HN 0.132 nan 8.180 nan 0.000 0.679 234 W N 2.652 123.703 121.300 -0.415 0.000 2.578 234 W HA 0.465 5.122 4.660 -0.004 0.000 0.346 234 W C 0.183 176.619 176.519 -0.139 0.000 1.075 234 W CA -1.723 55.469 57.345 -0.254 0.000 1.233 234 W CB 1.374 30.389 29.460 -0.741 0.000 1.358 234 W HN -0.389 nan 8.180 nan 0.000 0.574 235 T N 2.310 116.634 114.554 -0.383 0.000 2.899 235 T HA 0.413 4.760 4.350 -0.004 0.000 0.295 235 T C 0.809 175.145 174.700 -0.606 0.000 1.033 235 T CA 0.313 62.175 62.100 -0.398 0.000 1.084 235 T CB 0.978 69.657 68.868 -0.315 0.000 0.979 235 T HN 0.562 nan 8.240 nan 0.000 0.532 236 A N 2.840 125.459 122.820 -0.335 0.000 2.278 236 A HA 0.218 4.535 4.320 -0.004 0.000 0.212 236 A C 1.813 179.280 177.584 -0.194 0.000 1.213 236 A CA 0.754 52.640 52.037 -0.252 0.000 0.840 236 A CB -0.660 18.234 19.000 -0.176 0.000 0.866 236 A HN 0.969 nan 8.150 nan 0.000 0.489 237 E N 1.581 121.615 120.200 -0.277 0.000 2.136 237 E HA -0.300 4.048 4.350 -0.004 0.000 0.208 237 E C 1.851 178.366 176.600 -0.142 0.000 1.035 237 E CA 2.200 58.493 56.400 -0.178 0.000 0.838 237 E CB -0.285 29.309 29.700 -0.177 0.000 0.748 237 E HN 0.641 nan 8.360 nan 0.000 0.459 238 K N -0.899 119.357 120.400 -0.239 0.000 2.127 238 K HA -0.215 4.102 4.320 -0.004 0.000 0.208 238 K C 0.891 177.334 176.600 -0.261 0.000 1.047 238 K CA 1.682 57.841 56.287 -0.214 0.000 0.927 238 K CB -0.343 31.999 32.500 -0.264 0.000 0.716 238 K HN 0.296 nan 8.250 nan 0.000 0.450 239 Y N 0.841 121.101 120.300 -0.066 0.000 2.547 239 Y HA 0.168 4.716 4.550 -0.004 0.000 0.325 239 Y C 1.552 177.430 175.900 -0.036 0.000 1.165 239 Y CA 0.117 58.201 58.100 -0.027 0.000 1.300 239 Y CB -0.200 38.239 38.460 -0.035 0.000 1.126 239 Y HN 0.380 nan 8.280 nan 0.000 0.513 240 G N 1.238 110.061 108.800 0.039 0.000 2.879 240 G HA2 -0.520 3.437 3.960 -0.004 0.000 0.353 240 G HA3 -0.520 3.437 3.960 -0.004 0.000 0.353 240 G C 1.623 176.542 174.900 0.032 0.000 1.182 240 G CA 1.332 46.447 45.100 0.026 0.000 0.957 240 G HN 0.434 nan 8.290 nan 0.000 0.587 241 N N 0.516 119.241 118.700 0.041 0.000 2.188 241 N HA -0.030 4.708 4.740 -0.004 0.000 0.184 241 N C 2.252 177.775 175.510 0.023 0.000 1.018 241 N CA 1.445 54.515 53.050 0.033 0.000 0.858 241 N CB -0.383 38.127 38.487 0.038 0.000 0.989 241 N HN 0.454 nan 8.380 nan 0.000 0.426 242 L N 2.280 123.514 121.223 0.017 0.000 2.197 242 L HA -0.190 4.148 4.340 -0.004 0.000 0.215 242 L C 2.206 179.040 176.870 -0.059 0.000 1.095 242 L CA 1.693 56.499 54.840 -0.055 0.000 0.764 242 L CB -0.472 41.490 42.059 -0.161 0.000 0.897 242 L HN 0.088 nan 8.230 nan 0.000 0.436 243 K N -0.647 119.734 120.400 -0.031 0.000 2.032 243 K HA -0.238 4.080 4.320 -0.004 0.000 0.209 243 K C 1.864 178.461 176.600 -0.005 0.000 1.048 243 K CA 1.901 58.167 56.287 -0.035 0.000 0.927 243 K CB -0.040 32.442 32.500 -0.030 0.000 0.712 243 K HN 0.295 nan 8.250 nan 0.000 0.441 244 E N 0.089 120.299 120.200 0.016 0.000 2.274 244 E HA -0.073 4.274 4.350 -0.004 0.000 0.194 244 E C 0.945 177.582 176.600 0.061 0.000 0.996 244 E CA 0.935 57.359 56.400 0.040 0.000 0.840 244 E CB 0.197 29.924 29.700 0.044 0.000 0.772 244 E HN 0.226 nan 8.360 nan 0.000 0.491 245 R N -0.471 120.061 120.500 0.053 0.000 2.586 245 R HA 0.287 4.624 4.340 -0.004 0.000 0.336 245 R C 1.557 177.910 176.300 0.088 0.000 1.060 245 R CA -0.171 55.981 56.100 0.086 0.000 1.079 245 R CB 0.336 30.682 30.300 0.077 0.000 1.317 245 R HN -0.043 nan 8.270 nan 0.000 0.568 246 R N 0.615 121.148 120.500 0.054 0.000 2.073 246 R HA -0.104 4.234 4.340 -0.004 0.000 0.234 246 R C 1.975 178.390 176.300 0.193 0.000 1.134 246 R CA 1.909 58.041 56.100 0.053 0.000 0.952 246 R CB -0.369 29.929 30.300 -0.003 0.000 0.850 246 R HN 0.339 nan 8.270 nan 0.000 0.433 247 G N 0.232 109.160 108.800 0.214 0.000 2.442 247 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.219 247 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.219 247 G C 1.247 176.470 174.900 0.537 0.000 1.141 247 G CA 0.809 46.128 45.100 0.365 0.000 0.763 247 G HN 0.472 nan 8.290 nan 0.000 0.554 248 E N -0.552 119.888 120.200 0.399 0.000 2.077 248 E HA -0.110 4.237 4.350 -0.004 0.000 0.193 248 E C 2.344 179.190 176.600 0.411 0.000 0.989 248 E CA 0.734 57.365 56.400 0.386 0.000 0.800 248 E CB -0.170 29.695 29.700 0.275 0.000 0.746 248 E HN 0.390 nan 8.360 nan 0.000 0.452 249 M N -0.033 119.779 119.600 0.354 0.000 2.175 249 M HA -0.175 4.302 4.480 -0.004 0.000 0.264 249 M C 1.980 178.601 176.300 0.536 0.000 1.063 249 M CA 1.352 56.884 55.300 0.388 0.000 1.119 249 M CB -0.387 32.328 32.600 0.193 0.000 1.377 249 M HN 0.211 nan 8.290 nan 0.000 0.415 250 Y N 0.243 120.806 120.300 0.438 0.000 2.114 250 Y HA -0.333 4.215 4.550 -0.004 0.000 0.284 250 Y C 2.517 178.735 175.900 0.529 0.000 1.143 250 Y CA 2.683 61.123 58.100 0.568 0.000 1.135 250 Y CB -0.764 38.045 38.460 0.582 0.000 0.980 250 Y HN 0.499 nan 8.280 nan 0.000 0.499 251 H N -1.128 118.215 119.070 0.455 0.000 2.319 251 H HA -0.271 4.283 4.556 -0.004 0.000 0.299 251 H C 2.107 177.512 175.328 0.127 0.000 1.092 251 H CA 2.382 58.417 56.048 -0.021 0.000 1.302 251 H CB -0.960 28.401 29.762 -0.668 0.000 1.373 251 H HN 0.561 nan 8.280 nan 0.000 0.497 252 Y N -0.520 119.814 120.300 0.057 0.000 2.145 252 Y HA -0.231 4.316 4.550 -0.004 0.000 0.286 252 Y C 2.210 178.114 175.900 0.006 0.000 1.145 252 Y CA 1.740 59.867 58.100 0.044 0.000 1.148 252 Y CB -0.630 37.966 38.460 0.226 0.000 0.981 252 Y HN 0.294 nan 8.280 nan 0.000 0.507 253 F N -0.158 119.757 119.950 -0.058 0.000 2.069 253 F HA -0.297 4.228 4.527 -0.004 0.000 0.298 253 F C 1.805 177.291 175.800 -0.524 0.000 1.113 253 F CA 1.974 59.755 58.000 -0.364 0.000 1.214 253 F CB -1.028 37.589 39.000 -0.638 0.000 0.978 253 F HN 0.121 nan 8.300 nan 0.000 0.474 254 Y N -0.030 120.044 120.300 -0.377 0.000 2.263 254 Y HA -0.203 4.345 4.550 -0.004 0.000 0.292 254 Y C 2.641 178.305 175.900 -0.394 0.000 1.130 254 Y CA 1.626 59.462 58.100 -0.440 0.000 1.179 254 Y CB -0.638 37.630 38.460 -0.321 0.000 0.998 254 Y HN 0.162 nan 8.280 nan 0.000 0.532 255 D N -0.140 120.094 120.400 -0.276 0.000 2.097 255 D HA -0.183 4.454 4.640 -0.004 0.000 0.195 255 D C 1.794 177.941 176.300 -0.255 0.000 0.989 255 D CA 1.252 55.078 54.000 -0.289 0.000 0.827 255 D CB 0.196 40.734 40.800 -0.437 0.000 0.966 255 D HN 0.343 nan 8.370 nan 0.000 0.456 256 Q N 0.406 120.001 119.800 -0.342 0.000 2.061 256 Q HA -0.160 4.177 4.340 -0.004 0.000 0.204 256 Q C 2.397 178.308 176.000 -0.148 0.000 0.984 256 Q CA 0.626 56.301 55.803 -0.213 0.000 0.846 256 Q CB -0.716 27.771 28.738 -0.417 0.000 0.902 256 Q HN 0.339 nan 8.270 nan 0.000 0.421 257 L N 0.451 121.485 121.223 -0.316 0.000 2.017 257 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 257 L C 2.040 178.874 176.870 -0.061 0.000 1.073 257 L CA 1.466 56.183 54.840 -0.205 0.000 0.745 257 L CB -0.848 40.948 42.059 -0.438 0.000 0.894 257 L HN 0.114 nan 8.230 nan 0.000 0.432 258 L N -0.460 120.722 121.223 -0.068 0.000 2.079 258 L HA -0.181 4.156 4.340 -0.004 0.000 0.210 258 L C 2.495 179.334 176.870 -0.053 0.000 1.081 258 L CA 2.124 56.981 54.840 0.028 0.000 0.752 258 L CB -1.693 40.355 42.059 -0.019 0.000 0.896 258 L HN 0.343 nan 8.230 nan 0.000 0.433 259 T N -1.490 112.933 114.554 -0.219 0.000 2.770 259 T HA -0.182 4.166 4.350 -0.004 0.000 0.263 259 T C 2.045 176.233 174.700 -0.854 0.000 1.039 259 T CA 1.252 63.096 62.100 -0.427 0.000 1.142 259 T CB -0.052 68.561 68.868 -0.425 0.000 0.868 259 T HN 0.094 nan 8.240 nan 0.000 0.435 260 R N 0.578 120.558 120.500 -0.867 0.000 2.105 260 R HA -0.089 4.248 4.340 -0.004 0.000 0.239 260 R C 2.011 177.958 176.300 -0.589 0.000 1.135 260 R CA 1.535 56.992 56.100 -1.071 0.000 0.967 260 R CB -1.045 28.699 30.300 -0.926 0.000 0.861 260 R HN 0.609 nan 8.270 nan 0.000 0.442 261 Y N -0.597 119.476 120.300 -0.379 0.000 2.263 261 Y HA -0.201 4.346 4.550 -0.004 0.000 0.292 261 Y C 1.971 177.691 175.900 -0.299 0.000 1.130 261 Y CA 1.773 59.689 58.100 -0.307 0.000 1.179 261 Y CB -0.443 37.914 38.460 -0.173 0.000 0.998 261 Y HN 0.248 nan 8.280 nan 0.000 0.532 262 Y N -0.338 119.740 120.300 -0.370 0.000 2.128 262 Y HA -0.336 4.211 4.550 -0.005 0.000 0.284 262 Y C 1.865 177.659 175.900 -0.176 0.000 1.154 262 Y CA 1.672 59.589 58.100 -0.304 0.000 1.149 262 Y CB -0.549 37.810 38.460 -0.168 0.000 0.976 262 Y HN 0.117 nan 8.280 nan 0.000 0.505 263 F N 0.979 120.666 119.950 -0.440 0.000 2.120 263 F HA -0.224 4.300 4.527 -0.004 0.000 0.300 263 F C 2.457 177.951 175.800 -0.509 0.000 1.095 263 F CA 1.768 59.510 58.000 -0.430 0.000 1.249 263 F CB -1.406 37.299 39.000 -0.492 0.000 0.995 263 F HN 0.197 nan 8.300 nan 0.000 0.480 264 E N 0.239 120.151 120.200 -0.479 0.000 2.110 264 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 264 E C 2.332 178.614 176.600 -0.529 0.000 0.988 264 E CA 1.164 57.199 56.400 -0.609 0.000 0.804 264 E CB -0.074 29.014 29.700 -1.020 0.000 0.745 264 E HN 0.255 nan 8.360 nan 0.000 0.458 265 R N -0.517 119.625 120.500 -0.597 0.000 2.070 265 R HA -0.124 4.213 4.340 -0.004 0.000 0.233 265 R C 2.186 178.239 176.300 -0.412 0.000 1.137 265 R CA 1.162 56.977 56.100 -0.476 0.000 0.945 265 R CB -0.515 29.526 30.300 -0.432 0.000 0.845 265 R HN 0.167 nan 8.270 nan 0.000 0.430 266 L N 0.879 121.789 121.223 -0.522 0.000 1.997 266 L HA -0.231 4.107 4.340 -0.004 0.000 0.216 266 L C 2.660 179.011 176.870 -0.864 0.000 1.074 266 L CA 2.488 56.978 54.840 -0.583 0.000 0.763 266 L CB -1.436 40.236 42.059 -0.646 0.000 0.890 266 L HN 0.401 nan 8.230 nan 0.000 0.434 267 T N -4.067 109.895 114.554 -0.987 0.000 3.072 267 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 267 T C 1.392 175.831 174.700 -0.436 0.000 1.127 267 T CA 0.974 62.437 62.100 -1.063 0.000 1.107 267 T CB -0.344 68.145 68.868 -0.630 0.000 0.910 267 T HN 0.316 nan 8.240 nan 0.000 0.513 268 N N 0.713 119.231 118.700 -0.303 0.000 2.203 268 N HA 0.213 4.950 4.740 -0.004 0.000 0.207 268 N C 1.226 176.689 175.510 -0.079 0.000 1.130 268 N CA 0.571 53.561 53.050 -0.101 0.000 0.861 268 N CB 0.680 39.133 38.487 -0.056 0.000 1.005 268 N HN 0.647 nan 8.380 nan 0.000 0.507 269 G N 1.459 110.179 108.800 -0.133 0.000 2.249 269 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.273 269 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.273 269 G C 0.584 175.456 174.900 -0.045 0.000 1.036 269 G CA 0.062 45.125 45.100 -0.061 0.000 0.824 269 G HN 0.371 nan 8.290 nan 0.000 0.504 270 L N 0.019 121.190 121.223 -0.086 0.000 2.628 270 L HA 0.400 4.737 4.340 -0.004 0.000 0.229 270 L C 1.937 178.792 176.870 -0.025 0.000 1.137 270 L CA 0.323 55.130 54.840 -0.055 0.000 0.909 270 L CB -0.359 41.644 42.059 -0.093 0.000 1.137 270 L HN 0.875 nan 8.230 nan 0.000 0.470 271 G N 0.838 109.631 108.800 -0.012 0.000 2.682 271 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.256 271 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.256 271 G C 0.241 175.247 174.900 0.176 0.000 1.333 271 G CA -0.069 45.077 45.100 0.077 0.000 0.904 271 G HN 0.358 nan 8.290 nan 0.000 0.569 272 T N -1.338 113.340 114.554 0.207 0.000 2.855 272 T HA 0.449 4.797 4.350 -0.004 0.000 0.314 272 T C 1.164 175.905 174.700 0.068 0.000 1.077 272 T CA 0.164 62.339 62.100 0.126 0.000 1.095 272 T CB 0.416 69.262 68.868 -0.037 0.000 0.987 272 T HN 0.875 nan 8.240 nan 0.000 0.546 273 I N 2.852 123.442 120.570 0.034 0.000 2.662 273 I HA 0.139 4.307 4.170 -0.004 0.000 0.285 273 I C -1.856 174.292 176.117 0.052 0.000 1.161 273 I CA -1.752 59.603 61.300 0.091 0.000 1.415 273 I CB -0.171 37.894 38.000 0.107 0.000 1.385 273 I HN 0.488 nan 8.210 nan 0.000 0.552 274 P HA 0.042 nan 4.420 nan 0.000 0.266 274 P C -0.529 176.813 177.300 0.070 0.000 1.195 274 P CA 0.094 63.232 63.100 0.063 0.000 0.768 274 P CB 0.524 32.267 31.700 0.073 0.000 0.838 275 E N 1.670 121.891 120.200 0.034 0.000 2.222 275 E HA 0.503 4.850 4.350 -0.004 0.000 0.272 275 E C -0.505 176.122 176.600 0.044 0.000 0.982 275 E CA -0.440 55.945 56.400 -0.026 0.000 0.842 275 E CB 1.085 30.721 29.700 -0.106 0.000 1.144 275 E HN 0.388 nan 8.360 nan 0.000 0.397 276 F N -1.295 118.551 119.950 -0.174 0.000 2.675 276 F HA 0.675 5.199 4.527 -0.004 0.000 0.324 276 F C -0.619 175.036 175.800 -0.242 0.000 1.106 276 F CA -1.101 56.783 58.000 -0.194 0.000 0.970 276 F CB 1.446 40.294 39.000 -0.252 0.000 1.385 276 F HN 0.228 nan 8.300 nan 0.000 0.489 277 S N -0.221 115.461 115.700 -0.030 0.000 2.526 277 S HA 0.346 4.813 4.470 -0.004 0.000 0.293 277 S C -0.703 173.952 174.600 0.091 0.000 1.092 277 S CA -0.749 57.406 58.200 -0.076 0.000 0.980 277 S CB 0.743 63.989 63.200 0.076 0.000 1.048 277 S HN 0.792 nan 8.310 nan 0.000 0.483 278 W N 2.235 123.649 121.300 0.189 0.000 2.825 278 W HA 0.129 4.787 4.660 -0.004 0.000 0.243 278 W C 0.304 176.680 176.519 -0.240 0.000 1.293 278 W CA -0.215 57.137 57.345 0.011 0.000 1.403 278 W CB -0.054 29.325 29.460 -0.134 0.000 1.134 278 W HN 0.761 nan 8.180 nan 0.000 0.666 279 Y N -0.844 119.580 120.300 0.208 0.000 2.507 279 Y HA 0.286 4.833 4.550 -0.004 0.000 0.254 279 Y C 0.653 176.563 175.900 0.017 0.000 1.171 279 Y CA -0.177 57.909 58.100 -0.023 0.000 1.238 279 Y CB -0.044 38.328 38.460 -0.148 0.000 1.148 279 Y HN -0.349 nan 8.280 nan 0.000 0.525 280 S N -0.392 115.423 115.700 0.192 0.000 2.599 280 S HA 0.481 4.949 4.470 -0.004 0.000 0.287 280 S C -2.778 171.912 174.600 0.150 0.000 1.105 280 S CA -1.483 56.813 58.200 0.159 0.000 0.899 280 S CB 1.829 65.116 63.200 0.144 0.000 1.100 280 S HN -0.235 nan 8.310 nan 0.000 0.482 281 P HA 0.100 nan 4.420 nan 0.000 0.266 281 P C -1.096 176.289 177.300 0.142 0.000 1.195 281 P CA -0.182 63.007 63.100 0.149 0.000 0.768 281 P CB 0.284 32.122 31.700 0.229 0.000 0.838 282 V N 4.794 124.773 119.914 0.108 0.000 2.408 282 V HA 0.044 4.161 4.120 -0.004 0.000 0.267 282 V C 1.802 177.862 176.094 -0.056 0.000 1.047 282 V CA 0.115 62.436 62.300 0.035 0.000 0.937 282 V CB 0.590 32.417 31.823 0.007 0.000 0.999 282 V HN 0.621 nan 8.190 nan 0.000 0.472 283 K N 3.954 124.267 120.400 -0.145 0.000 2.009 283 K HA -0.130 4.187 4.320 -0.004 0.000 0.210 283 K C 1.072 177.398 176.600 -0.457 0.000 1.049 283 K CA 1.736 57.732 56.287 -0.485 0.000 0.929 283 K CB -0.097 32.219 32.500 -0.306 0.000 0.714 283 K HN 0.787 nan 8.250 nan 0.000 0.440 284 T N -0.444 113.994 114.554 -0.195 0.000 2.727 284 T HA 0.454 4.802 4.350 -0.004 0.000 0.295 284 T C 0.394 175.088 174.700 -0.010 0.000 0.915 284 T CA -0.699 61.356 62.100 -0.076 0.000 1.066 284 T CB 1.327 70.196 68.868 0.001 0.000 0.891 284 T HN 0.308 nan 8.240 nan 0.000 0.516 285 G N 1.519 110.355 108.800 0.059 0.000 2.557 285 G HA2 0.523 4.481 3.960 -0.004 0.000 0.292 285 G HA3 0.523 4.481 3.960 -0.004 0.000 0.292 285 G C -1.083 173.927 174.900 0.184 0.000 1.237 285 G CA -0.726 44.397 45.100 0.038 0.000 0.978 285 G HN 1.025 nan 8.290 nan 0.000 0.498 286 H N -1.910 117.041 119.070 -0.197 0.000 3.026 286 H HA 0.469 5.022 4.556 -0.004 0.000 0.352 286 H C -2.029 173.025 175.328 -0.457 0.000 1.090 286 H CA -0.809 55.182 56.048 -0.095 0.000 1.268 286 H CB 1.282 31.041 29.762 -0.005 0.000 1.816 286 H HN 0.380 nan 8.280 nan 0.000 0.518 287 Y N 5.106 124.856 120.300 -0.915 0.000 2.555 287 Y HA 0.331 4.878 4.550 -0.004 0.000 0.326 287 Y C -2.311 173.248 175.900 -0.569 0.000 0.984 287 Y CA -2.558 55.144 58.100 -0.665 0.000 1.298 287 Y CB 1.394 39.441 38.460 -0.688 0.000 1.094 287 Y HN 0.520 nan 8.280 nan 0.000 0.500 288 P HA 0.150 nan 4.420 nan 0.000 0.276 288 P C -0.048 177.164 177.300 -0.147 0.000 1.264 288 P CA -0.007 62.993 63.100 -0.166 0.000 0.769 288 P CB 0.704 32.426 31.700 0.038 0.000 0.840 289 L N 3.867 125.001 121.223 -0.148 0.000 2.955 289 L HA 0.167 4.505 4.340 -0.004 0.000 0.238 289 L C -0.092 176.617 176.870 -0.269 0.000 1.359 289 L CA 0.024 54.774 54.840 -0.149 0.000 1.214 289 L CB -0.609 41.393 42.059 -0.095 0.000 1.600 289 L HN 0.269 nan 8.230 nan 0.000 0.442 290 L N -0.732 120.246 121.223 -0.409 0.000 2.333 290 L HA 0.679 5.017 4.340 -0.004 0.000 0.263 290 L C 0.047 176.610 176.870 -0.512 0.000 1.014 290 L CA -0.217 54.213 54.840 -0.684 0.000 0.820 290 L CB 2.107 43.340 42.059 -1.376 0.000 1.352 290 L HN -0.116 nan 8.230 nan 0.000 0.421 291 T N -0.224 114.136 114.554 -0.324 0.000 2.894 291 T HA 0.689 5.037 4.350 -0.004 0.000 0.309 291 T C -0.542 174.274 174.700 0.193 0.000 1.208 291 T CA -0.209 61.938 62.100 0.078 0.000 1.016 291 T CB 1.318 70.213 68.868 0.046 0.000 1.192 291 T HN 0.812 nan 8.240 nan 0.000 0.491 292 S N 1.891 117.748 115.700 0.261 0.000 2.745 292 S HA 0.491 4.958 4.470 -0.004 0.000 0.292 292 S C 0.417 175.051 174.600 0.057 0.000 1.127 292 S CA -0.482 57.792 58.200 0.123 0.000 1.007 292 S CB 0.341 63.614 63.200 0.122 0.000 1.165 292 S HN 0.661 nan 8.310 nan 0.000 0.544 293 Y N -0.546 119.829 120.300 0.125 0.000 2.561 293 Y HA 0.174 4.722 4.550 -0.004 0.000 0.291 293 Y C 1.095 176.773 175.900 -0.370 0.000 1.141 293 Y CA 0.514 58.557 58.100 -0.096 0.000 1.303 293 Y CB -0.486 37.879 38.460 -0.157 0.000 1.015 293 Y HN 0.672 nan 8.280 nan 0.000 0.547 294 Y N -2.432 117.980 120.300 0.185 0.000 2.430 294 Y HA 0.274 4.822 4.550 -0.004 0.000 0.254 294 Y C 0.897 176.821 175.900 0.041 0.000 1.088 294 Y CA 0.160 58.309 58.100 0.083 0.000 1.267 294 Y CB 0.988 39.465 38.460 0.028 0.000 1.204 294 Y HN -0.214 nan 8.280 nan 0.000 0.515 295 T N -0.130 114.528 114.554 0.172 0.000 2.840 295 T HA 0.435 4.783 4.350 -0.004 0.000 0.317 295 T C -3.136 171.652 174.700 0.147 0.000 1.401 295 T CA -1.977 60.194 62.100 0.118 0.000 1.028 295 T CB 1.573 70.475 68.868 0.056 0.000 1.317 295 T HN -0.361 nan 8.240 nan 0.000 0.495 296 P HA 0.438 nan 4.420 nan 0.000 0.274 296 P C -0.648 176.813 177.300 0.268 0.000 1.237 296 P CA -0.501 62.716 63.100 0.196 0.000 0.793 296 P CB 0.226 32.005 31.700 0.131 0.000 0.977 297 F N 0.152 120.110 119.950 0.015 0.000 2.506 297 F HA 0.102 4.626 4.527 -0.004 0.000 0.351 297 F C 1.478 177.276 175.800 -0.004 0.000 1.136 297 F CA -0.146 57.872 58.000 0.029 0.000 1.298 297 F CB -0.210 38.815 39.000 0.042 0.000 1.145 297 F HN 0.212 nan 8.300 nan 0.000 0.593 298 S N 2.521 118.278 115.700 0.096 0.000 2.572 298 S HA 0.313 4.781 4.470 -0.004 0.000 0.279 298 S C -0.581 173.987 174.600 -0.053 0.000 1.341 298 S CA -0.819 57.382 58.200 0.002 0.000 1.043 298 S CB 0.553 63.728 63.200 -0.042 0.000 0.887 298 S HN 0.620 nan 8.310 nan 0.000 0.516 299 Q N 0.935 120.635 119.800 -0.167 0.000 2.306 299 Q HA 0.489 4.826 4.340 -0.004 0.000 0.265 299 Q C -0.536 175.165 176.000 -0.497 0.000 1.022 299 Q CA -0.719 54.852 55.803 -0.385 0.000 0.853 299 Q CB 1.854 30.314 28.738 -0.465 0.000 1.327 299 Q HN 0.694 nan 8.270 nan 0.000 0.449 300 R N 3.167 123.295 120.500 -0.621 0.000 2.320 300 R HA 0.368 4.706 4.340 -0.004 0.000 0.319 300 R C -2.585 173.382 176.300 -0.556 0.000 0.969 300 R CA -1.877 53.858 56.100 -0.608 0.000 0.857 300 R CB 0.947 30.942 30.300 -0.509 0.000 1.160 300 R HN 0.463 nan 8.270 nan 0.000 0.491 301 P HA 0.027 nan 4.420 nan 0.000 0.272 301 P C -0.908 176.422 177.300 0.050 0.000 1.240 301 P CA -0.181 62.861 63.100 -0.095 0.000 0.791 301 P CB 0.920 32.673 31.700 0.088 0.000 0.978 302 N N 0.154 118.952 118.700 0.163 0.000 2.479 302 N HA 0.102 4.840 4.740 -0.004 0.000 0.257 302 N C -0.405 175.222 175.510 0.196 0.000 1.232 302 N CA -0.148 52.942 53.050 0.068 0.000 0.920 302 N CB -0.510 38.061 38.487 0.140 0.000 1.105 302 N HN 0.319 nan 8.380 nan 0.000 0.444 303 F N -0.640 119.402 119.950 0.153 0.000 3.039 303 F HA -0.248 4.277 4.527 -0.005 0.000 0.287 303 F C -0.237 175.661 175.800 0.162 0.000 0.956 303 F CA 0.143 58.226 58.000 0.137 0.000 0.971 303 F CB -2.335 36.733 39.000 0.113 0.000 0.943 303 F HN 0.485 nan 8.300 nan 0.000 0.766 304 Y N 2.317 122.679 120.300 0.103 0.000 2.569 304 Y HA 0.240 4.788 4.550 -0.004 0.000 0.332 304 Y C 0.827 176.786 175.900 0.098 0.000 1.120 304 Y CA -1.208 56.936 58.100 0.073 0.000 1.416 304 Y CB 0.273 38.734 38.460 0.001 0.000 1.210 304 Y HN 0.234 nan 8.280 nan 0.000 0.528 305 N N 5.889 124.382 118.700 -0.346 0.000 2.605 305 N HA -0.038 4.700 4.740 -0.004 0.000 0.282 305 N C 0.573 175.640 175.510 -0.738 0.000 1.206 305 N CA 0.291 53.134 53.050 -0.344 0.000 1.074 305 N CB 0.104 38.505 38.487 -0.145 0.000 1.434 305 N HN 0.695 nan 8.380 nan 0.000 0.506 306 V N 2.622 122.189 119.914 -0.578 0.000 2.667 306 V HA -0.128 3.990 4.120 -0.004 0.000 0.252 306 V C 0.596 176.638 176.094 -0.086 0.000 1.065 306 V CA 1.202 63.268 62.300 -0.390 0.000 1.083 306 V CB -0.878 30.953 31.823 0.013 0.000 0.692 306 V HN 0.740 nan 8.190 nan 0.000 0.468 307 H N 0.950 119.972 119.070 -0.079 0.000 2.799 307 H HA 0.412 4.966 4.556 -0.004 0.000 0.225 307 H C 0.452 175.823 175.328 0.071 0.000 1.904 307 H CA -0.010 56.063 56.048 0.043 0.000 1.344 307 H CB -0.618 29.215 29.762 0.118 0.000 1.744 307 H HN 0.571 nan 8.280 nan 0.000 0.542 308 S N 0.229 115.772 115.700 -0.262 0.000 2.704 308 S HA 0.150 4.618 4.470 -0.004 0.000 0.305 308 S C 1.346 175.363 174.600 -0.972 0.000 1.107 308 S CA -0.749 57.208 58.200 -0.406 0.000 0.993 308 S CB 1.780 64.822 63.200 -0.263 0.000 1.110 308 S HN 0.647 nan 8.310 nan 0.000 0.534 309 E N 1.008 120.582 120.200 -1.044 0.000 2.130 309 E HA -0.287 4.061 4.350 -0.004 0.000 0.196 309 E C 1.746 177.884 176.600 -0.770 0.000 0.998 309 E CA 1.875 57.478 56.400 -1.327 0.000 0.806 309 E CB -0.294 29.090 29.700 -0.528 0.000 0.738 309 E HN 0.868 nan 8.360 nan 0.000 0.459 310 E N -0.462 119.473 120.200 -0.442 0.000 2.204 310 E HA -0.177 4.170 4.350 -0.004 0.000 0.195 310 E C 1.327 177.796 176.600 -0.219 0.000 0.990 310 E CA 1.058 57.308 56.400 -0.249 0.000 0.821 310 E CB -0.076 29.535 29.700 -0.150 0.000 0.750 310 E HN 0.205 nan 8.360 nan 0.000 0.477 311 N N -0.337 118.199 118.700 -0.273 0.000 2.254 311 N HA 0.061 4.799 4.740 -0.004 0.000 0.190 311 N C 1.053 176.533 175.510 -0.050 0.000 1.107 311 N CA 0.081 53.040 53.050 -0.152 0.000 0.869 311 N CB -0.072 38.349 38.487 -0.110 0.000 0.983 311 N HN 0.350 nan 8.380 nan 0.000 0.487 312 Y N 1.704 121.929 120.300 -0.126 0.000 2.030 312 Y HA -0.280 4.267 4.550 -0.004 0.000 0.272 312 Y C 2.538 178.425 175.900 -0.021 0.000 1.185 312 Y CA 1.020 59.070 58.100 -0.083 0.000 1.120 312 Y CB 0.012 38.429 38.460 -0.073 0.000 0.955 312 Y HN 0.094 nan 8.280 nan 0.000 0.495 313 E N 1.192 121.483 120.200 0.152 0.000 2.110 313 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 313 E C 1.803 178.440 176.600 0.063 0.000 0.988 313 E CA 1.312 57.767 56.400 0.092 0.000 0.804 313 E CB -0.087 29.640 29.700 0.045 0.000 0.745 313 E HN 0.491 nan 8.360 nan 0.000 0.458 314 K N 0.074 120.473 120.400 -0.001 0.000 2.057 314 K HA -0.037 4.280 4.320 -0.004 0.000 0.206 314 K C 2.397 178.953 176.600 -0.074 0.000 1.050 314 K CA 1.158 57.419 56.287 -0.044 0.000 0.935 314 K CB -0.099 32.322 32.500 -0.131 0.000 0.715 314 K HN 0.181 nan 8.250 nan 0.000 0.439 315 I N 0.955 121.455 120.570 -0.117 0.000 2.286 315 I HA -0.262 3.905 4.170 -0.004 0.000 0.248 315 I C 2.292 178.368 176.117 -0.069 0.000 1.115 315 I CA 1.173 62.333 61.300 -0.234 0.000 1.392 315 I CB -0.197 37.709 38.000 -0.156 0.000 1.065 315 I HN 0.152 nan 8.210 nan 0.000 0.418 316 R N -0.038 120.512 120.500 0.084 0.000 2.115 316 R HA -0.168 4.169 4.340 -0.004 0.000 0.230 316 R C 2.295 178.690 176.300 0.159 0.000 1.111 316 R CA 1.351 57.546 56.100 0.159 0.000 0.976 316 R CB -0.395 30.006 30.300 0.168 0.000 0.870 316 R HN 0.295 nan 8.270 nan 0.000 0.445 317 F N 1.623 121.583 119.950 0.016 0.000 2.113 317 F HA -0.102 4.422 4.527 -0.004 0.000 0.297 317 F C 1.824 177.689 175.800 0.108 0.000 1.103 317 F CA 1.290 59.321 58.000 0.052 0.000 1.248 317 F CB -0.303 38.693 39.000 -0.007 0.000 0.999 317 F HN -0.146 nan 8.300 nan 0.000 0.475 318 L N 0.165 121.251 121.223 -0.228 0.000 2.083 318 L HA -0.208 4.129 4.340 -0.004 0.000 0.209 318 L C 2.171 179.104 176.870 0.104 0.000 1.083 318 L CA 1.881 56.575 54.840 -0.243 0.000 0.752 318 L CB -0.898 40.726 42.059 -0.725 0.000 0.899 318 L HN 0.196 nan 8.230 nan 0.000 0.433 319 D N -0.065 120.398 120.400 0.104 0.000 2.144 319 D HA -0.145 4.492 4.640 -0.004 0.000 0.200 319 D C 2.138 178.566 176.300 0.213 0.000 0.978 319 D CA 1.213 55.381 54.000 0.279 0.000 0.833 319 D CB 0.195 41.202 40.800 0.345 0.000 0.961 319 D HN 0.245 nan 8.370 nan 0.000 0.470 320 A N -0.786 122.110 122.820 0.127 0.000 1.897 320 A HA -0.130 4.187 4.320 -0.004 0.000 0.215 320 A C 2.164 179.805 177.584 0.096 0.000 1.181 320 A CA 1.108 53.209 52.037 0.106 0.000 0.620 320 A CB -1.283 17.771 19.000 0.090 0.000 0.821 320 A HN 0.453 nan 8.150 nan 0.000 0.443 321 Y N 0.771 120.984 120.300 -0.145 0.000 2.165 321 Y HA -0.257 4.290 4.550 -0.004 0.000 0.286 321 Y C 2.404 178.272 175.900 -0.053 0.000 1.155 321 Y CA 2.372 60.362 58.100 -0.183 0.000 1.164 321 Y CB -0.060 38.165 38.460 -0.391 0.000 0.978 321 Y HN 0.488 nan 8.280 nan 0.000 0.513 322 E N -0.632 119.711 120.200 0.238 0.000 2.072 322 E HA -0.189 4.159 4.350 -0.004 0.000 0.190 322 E C 1.865 178.551 176.600 0.145 0.000 0.982 322 E CA 1.141 57.657 56.400 0.194 0.000 0.803 322 E CB -0.231 29.665 29.700 0.328 0.000 0.755 322 E HN 0.456 nan 8.360 nan 0.000 0.453 323 N N 0.232 119.031 118.700 0.166 0.000 2.094 323 N HA -0.232 4.506 4.740 -0.004 0.000 0.191 323 N C 1.579 177.133 175.510 0.073 0.000 1.023 323 N CA 1.214 54.338 53.050 0.123 0.000 0.857 323 N CB -0.296 38.264 38.487 0.121 0.000 1.013 323 N HN 0.222 nan 8.380 nan 0.000 0.426 324 Y N 0.028 120.313 120.300 -0.024 0.000 2.128 324 Y HA -0.261 4.287 4.550 -0.004 0.000 0.284 324 Y C 2.127 177.964 175.900 -0.104 0.000 1.154 324 Y CA 1.562 59.613 58.100 -0.081 0.000 1.149 324 Y CB -0.677 37.709 38.460 -0.125 0.000 0.976 324 Y HN 0.099 nan 8.280 nan 0.000 0.505 325 F N -0.096 119.703 119.950 -0.253 0.000 2.075 325 F HA -0.210 4.315 4.527 -0.004 0.000 0.297 325 F C 2.320 178.015 175.800 -0.177 0.000 1.113 325 F CA 1.959 59.787 58.000 -0.287 0.000 1.218 325 F CB -0.933 37.967 39.000 -0.166 0.000 0.984 325 F HN -0.081 nan 8.300 nan 0.000 0.472 326 V N 0.326 120.224 119.914 -0.027 0.000 2.324 326 V HA -0.363 3.755 4.120 -0.004 0.000 0.250 326 V C 2.265 178.262 176.094 -0.161 0.000 1.060 326 V CA 2.369 64.660 62.300 -0.016 0.000 1.042 326 V CB -0.810 31.096 31.823 0.139 0.000 0.650 326 V HN 0.438 nan 8.190 nan 0.000 0.450 327 Q N -0.597 119.082 119.800 -0.202 0.000 2.123 327 Q HA -0.080 4.257 4.340 -0.004 0.000 0.199 327 Q C 2.438 178.208 176.000 -0.383 0.000 0.966 327 Q CA 1.445 57.108 55.803 -0.233 0.000 0.845 327 Q CB -0.363 28.264 28.738 -0.185 0.000 0.907 327 Q HN 0.681 nan 8.270 nan 0.000 0.439 328 A N 0.843 123.311 122.820 -0.587 0.000 1.877 328 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 328 A C 1.986 179.095 177.584 -0.792 0.000 1.186 328 A CA 1.177 52.763 52.037 -0.752 0.000 0.620 328 A CB -0.561 17.910 19.000 -0.883 0.000 0.822 328 A HN 0.243 nan 8.150 nan 0.000 0.443 329 L N -0.675 120.076 121.223 -0.787 0.000 2.042 329 L HA -0.188 4.149 4.340 -0.004 0.000 0.210 329 L C 2.615 179.161 176.870 -0.540 0.000 1.076 329 L CA 2.250 56.604 54.840 -0.811 0.000 0.749 329 L CB -0.968 40.685 42.059 -0.676 0.000 0.893 329 L HN 0.492 nan 8.230 nan 0.000 0.432 330 Q N 0.499 120.115 119.800 -0.308 0.000 2.050 330 Q HA -0.197 4.140 4.340 -0.004 0.000 0.202 330 Q C 1.909 177.820 176.000 -0.149 0.000 0.980 330 Q CA 1.823 57.542 55.803 -0.140 0.000 0.840 330 Q CB -0.123 28.561 28.738 -0.090 0.000 0.898 330 Q HN 0.626 nan 8.270 nan 0.000 0.424 331 K N -1.877 118.394 120.400 -0.216 0.000 2.444 331 K HA 0.243 4.561 4.320 -0.004 0.000 0.193 331 K C 0.797 177.285 176.600 -0.187 0.000 1.024 331 K CA 0.630 56.813 56.287 -0.174 0.000 1.077 331 K CB 0.052 32.448 32.500 -0.173 0.000 0.833 331 K HN 0.232 nan 8.250 nan 0.000 0.517 332 G N 0.715 109.349 108.800 -0.277 0.000 2.155 332 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.257 332 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.257 332 G C -0.191 174.538 174.900 -0.284 0.000 0.983 332 G CA 0.393 45.345 45.100 -0.247 0.000 0.676 332 G HN 0.470 nan 8.290 nan 0.000 0.528 333 V N -0.704 118.912 119.914 -0.497 0.000 2.969 333 V HA 0.751 4.869 4.120 -0.004 0.000 0.304 333 V C -1.295 174.373 176.094 -0.709 0.000 1.192 333 V CA -1.485 60.457 62.300 -0.596 0.000 0.962 333 V CB 1.445 32.934 31.823 -0.555 0.000 1.045 333 V HN 0.409 nan 8.190 nan 0.000 0.428 334 F N 4.319 123.986 119.950 -0.472 0.000 2.391 334 F HA 0.616 5.140 4.527 -0.004 0.000 0.359 334 F C 0.675 176.236 175.800 -0.398 0.000 1.122 334 F CA -0.248 57.447 58.000 -0.507 0.000 1.120 334 F CB 1.142 39.663 39.000 -0.798 0.000 1.142 334 F HN 0.499 nan 8.300 nan 0.000 0.483 335 E N 1.348 121.530 120.200 -0.031 0.000 2.221 335 E HA 0.726 5.073 4.350 -0.004 0.000 0.268 335 E C 0.121 176.811 176.600 0.150 0.000 0.933 335 E CA -0.788 55.605 56.400 -0.011 0.000 0.809 335 E CB 2.095 31.764 29.700 -0.053 0.000 1.190 335 E HN 0.809 nan 8.360 nan 0.000 0.406 336 G N 0.519 109.352 108.800 0.055 0.000 2.592 336 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.684 336 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.684 336 G C -0.288 174.688 174.900 0.126 0.000 1.291 336 G CA -0.535 44.549 45.100 -0.027 0.000 0.891 336 G HN 0.621 nan 8.290 nan 0.000 0.544 337 F N -0.893 119.080 119.950 0.038 0.000 3.074 337 F HA -0.068 4.456 4.527 -0.004 0.000 0.289 337 F C 2.145 177.978 175.800 0.056 0.000 0.863 337 F CA 2.232 60.274 58.000 0.070 0.000 1.121 337 F CB -1.452 37.607 39.000 0.098 0.000 1.169 337 F HN 2.566 nan 8.300 nan 0.000 0.570 338 G N 0.003 108.872 108.800 0.114 0.000 2.179 338 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.257 338 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.257 338 G C 0.021 174.955 174.900 0.056 0.000 1.010 338 G CA 0.667 45.816 45.100 0.082 0.000 0.736 338 G HN 1.104 nan 8.290 nan 0.000 0.513 339 Q N -2.531 117.289 119.800 0.034 0.000 2.738 339 Q HA 0.694 5.031 4.340 -0.004 0.000 0.301 339 Q C -1.348 174.599 176.000 -0.090 0.000 0.901 339 Q CA -0.915 54.874 55.803 -0.023 0.000 0.756 339 Q CB 0.834 29.558 28.738 -0.023 0.000 1.463 339 Q HN 0.219 nan 8.270 nan 0.000 0.432 340 T N 1.387 115.858 114.554 -0.139 0.000 2.890 340 T HA 0.596 4.943 4.350 -0.004 0.000 0.295 340 T C -0.843 173.682 174.700 -0.291 0.000 0.993 340 T CA -0.401 61.552 62.100 -0.245 0.000 0.979 340 T CB 0.355 69.072 68.868 -0.251 0.000 0.967 340 T HN 0.404 nan 8.240 nan 0.000 0.441 341 I N 3.672 124.034 120.570 -0.345 0.000 2.410 341 I HA 0.391 4.558 4.170 -0.004 0.000 0.286 341 I C -0.703 175.256 176.117 -0.263 0.000 1.009 341 I CA -1.005 60.154 61.300 -0.236 0.000 1.111 341 I CB 1.216 39.097 38.000 -0.199 0.000 1.262 341 I HN 0.518 nan 8.210 nan 0.000 0.443 342 Y N 4.839 125.097 120.300 -0.070 0.000 2.314 342 Y HA 0.182 4.729 4.550 -0.004 0.000 0.334 342 Y C 1.442 177.317 175.900 -0.042 0.000 1.266 342 Y CA -0.272 57.765 58.100 -0.105 0.000 1.391 342 Y CB 0.739 39.158 38.460 -0.069 0.000 1.306 342 Y HN 0.478 nan 8.280 nan 0.000 0.558 343 L N 0.963 122.236 121.223 0.083 0.000 2.081 343 L HA -0.281 4.056 4.340 -0.004 0.000 0.212 343 L C 1.543 178.562 176.870 0.248 0.000 1.080 343 L CA 1.800 56.739 54.840 0.164 0.000 0.754 343 L CB -0.509 41.571 42.059 0.035 0.000 0.893 343 L HN 0.715 nan 8.230 nan 0.000 0.433 344 N N -1.371 117.428 118.700 0.164 0.000 2.383 344 N HA -0.068 4.669 4.740 -0.004 0.000 0.192 344 N C 0.275 175.871 175.510 0.144 0.000 1.141 344 N CA 0.010 53.136 53.050 0.127 0.000 0.851 344 N CB -0.524 37.997 38.487 0.058 0.000 0.976 344 N HN 0.232 nan 8.380 nan 0.000 0.465 345 D N 0.468 120.979 120.400 0.185 0.000 2.372 345 D HA -0.016 4.622 4.640 -0.004 0.000 0.243 345 D C 0.953 177.351 176.300 0.164 0.000 1.121 345 D CA 0.094 54.189 54.000 0.159 0.000 0.898 345 D CB 1.312 42.203 40.800 0.152 0.000 1.202 345 D HN 0.274 nan 8.370 nan 0.000 0.428 346 S N 2.995 118.772 115.700 0.127 0.000 2.442 346 S HA -0.157 4.311 4.470 -0.004 0.000 0.236 346 S C 1.285 175.969 174.600 0.141 0.000 1.007 346 S CA 0.878 59.153 58.200 0.125 0.000 0.965 346 S CB -0.029 63.226 63.200 0.091 0.000 0.773 346 S HN 0.510 nan 8.310 nan 0.000 0.504 347 K N 0.947 121.426 120.400 0.132 0.000 2.393 347 K HA 0.444 4.761 4.320 -0.004 0.000 0.193 347 K C 2.205 178.901 176.600 0.160 0.000 1.026 347 K CA 0.465 56.827 56.287 0.126 0.000 1.064 347 K CB -0.154 32.398 32.500 0.087 0.000 0.833 347 K HN 0.399 nan 8.250 nan 0.000 0.521 348 A N 2.041 124.988 122.820 0.213 0.000 1.873 348 A HA -0.298 4.020 4.320 -0.004 0.000 0.218 348 A C 1.993 179.691 177.584 0.190 0.000 1.193 348 A CA 2.198 54.397 52.037 0.269 0.000 0.629 348 A CB -0.787 18.496 19.000 0.471 0.000 0.826 348 A HN 0.337 nan 8.150 nan 0.000 0.447 349 N N -0.505 118.411 118.700 0.359 0.000 2.094 349 N HA -0.135 4.603 4.740 -0.004 0.000 0.191 349 N C 1.916 177.574 175.510 0.247 0.000 1.023 349 N CA 1.793 55.088 53.050 0.409 0.000 0.857 349 N CB -0.207 38.587 38.487 0.512 0.000 1.013 349 N HN 0.359 nan 8.380 nan 0.000 0.426 350 S N -1.221 114.594 115.700 0.191 0.000 2.406 350 S HA -0.022 4.446 4.470 -0.004 0.000 0.228 350 S C 1.478 176.066 174.600 -0.021 0.000 1.020 350 S CA 0.371 58.644 58.200 0.122 0.000 0.965 350 S CB -0.390 62.874 63.200 0.107 0.000 0.798 350 S HN 0.456 nan 8.310 nan 0.000 0.488 351 F N 2.234 122.064 119.950 -0.199 0.000 2.075 351 F HA -0.111 4.413 4.527 -0.004 0.000 0.297 351 F C 2.275 177.761 175.800 -0.523 0.000 1.113 351 F CA 1.688 59.461 58.000 -0.379 0.000 1.218 351 F CB -0.798 37.927 39.000 -0.458 0.000 0.984 351 F HN 0.089 nan 8.300 nan 0.000 0.472 352 V N 0.467 119.982 119.914 -0.665 0.000 2.469 352 V HA -0.103 4.015 4.120 -0.004 0.000 0.251 352 V C 2.209 177.931 176.094 -0.621 0.000 1.064 352 V CA 2.308 64.121 62.300 -0.811 0.000 1.066 352 V CB -1.548 29.727 31.823 -0.913 0.000 0.667 352 V HN 0.428 nan 8.190 nan 0.000 0.461 353 G N 0.252 108.821 108.800 -0.385 0.000 2.394 353 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.214 353 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.214 353 G C 1.389 176.027 174.900 -0.437 0.000 1.176 353 G CA 0.816 45.832 45.100 -0.140 0.000 0.786 353 G HN 0.571 nan 8.290 nan 0.000 0.533 354 N N -0.379 118.086 118.700 -0.391 0.000 2.244 354 N HA -0.081 4.657 4.740 -0.004 0.000 0.183 354 N C 1.728 176.896 175.510 -0.570 0.000 1.016 354 N CA 0.773 53.582 53.050 -0.402 0.000 0.866 354 N CB -0.428 37.851 38.487 -0.347 0.000 0.980 354 N HN 0.471 nan 8.380 nan 0.000 0.430 355 Y N 0.090 119.796 120.300 -0.991 0.000 2.089 355 Y HA -0.173 4.374 4.550 -0.004 0.000 0.282 355 Y C 1.886 177.383 175.900 -0.672 0.000 1.139 355 Y CA 1.549 58.960 58.100 -1.148 0.000 1.123 355 Y CB -0.775 36.683 38.460 -1.669 0.000 0.980 355 Y HN 0.006 nan 8.280 nan 0.000 0.493 356 W N 0.777 121.707 121.300 -0.617 0.000 2.364 356 W HA -0.187 4.471 4.660 -0.004 0.000 0.281 356 W C 2.623 178.964 176.519 -0.297 0.000 1.219 356 W CA 1.553 58.618 57.345 -0.466 0.000 1.220 356 W CB -0.239 29.022 29.460 -0.331 0.000 1.127 356 W HN 0.197 nan 8.180 nan 0.000 0.556 357 Q N 0.326 120.030 119.800 -0.161 0.000 2.402 357 Q HA -0.081 4.257 4.340 -0.004 0.000 0.206 357 Q C 0.280 176.311 176.000 0.053 0.000 0.919 357 Q CA 0.963 56.797 55.803 0.052 0.000 0.923 357 Q CB 0.017 28.792 28.738 0.062 0.000 1.048 357 Q HN 0.066 nan 8.270 nan 0.000 0.515 358 D N 1.117 121.465 120.400 -0.087 0.000 2.772 358 D HA -0.185 4.453 4.640 -0.004 0.000 0.233 358 D C -0.820 175.590 176.300 0.184 0.000 1.143 358 D CA 0.981 54.991 54.000 0.016 0.000 0.700 358 D CB -1.254 39.627 40.800 0.134 0.000 1.076 358 D HN 0.659 nan 8.370 nan 0.000 0.430 359 N N -1.043 117.723 118.700 0.110 0.000 2.327 359 N HA 0.531 5.269 4.740 -0.004 0.000 0.257 359 N C 1.547 177.196 175.510 0.231 0.000 1.281 359 N CA 0.052 53.236 53.050 0.223 0.000 0.942 359 N CB 0.194 38.772 38.487 0.151 0.000 1.199 359 N HN 0.013 nan 8.380 nan 0.000 0.532 360 A N -0.372 122.588 122.820 0.233 0.000 1.908 360 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 360 A C 1.476 179.165 177.584 0.175 0.000 1.181 360 A CA 1.731 53.916 52.037 0.246 0.000 0.627 360 A CB -0.922 18.194 19.000 0.193 0.000 0.818 360 A HN 0.767 nan 8.150 nan 0.000 0.445 361 D N -0.509 119.928 120.400 0.061 0.000 2.263 361 D HA -0.116 4.521 4.640 -0.004 0.000 0.208 361 D C 1.719 178.003 176.300 -0.027 0.000 0.971 361 D CA 1.011 55.019 54.000 0.013 0.000 0.867 361 D CB -0.276 40.505 40.800 -0.031 0.000 0.929 361 D HN 0.402 nan 8.370 nan 0.000 0.492 362 L N -0.291 120.855 121.223 -0.128 0.000 2.131 362 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 362 L C 1.250 177.941 176.870 -0.298 0.000 1.092 362 L CA 1.652 56.274 54.840 -0.364 0.000 0.759 362 L CB -0.414 41.229 42.059 -0.693 0.000 0.903 362 L HN 0.001 nan 8.230 nan 0.000 0.435 363 Y N -0.341 120.014 120.300 0.091 0.000 2.467 363 Y HA 0.478 5.026 4.550 -0.004 0.000 0.250 363 Y C 1.666 177.637 175.900 0.118 0.000 1.155 363 Y CA -0.115 58.075 58.100 0.150 0.000 1.249 363 Y CB -0.172 38.378 38.460 0.150 0.000 1.146 363 Y HN 0.150 nan 8.280 nan 0.000 0.524 364 G N 1.689 110.610 108.800 0.201 0.000 2.314 364 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.292 364 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.292 364 G C -0.082 174.910 174.900 0.153 0.000 1.059 364 G CA 0.577 45.763 45.100 0.144 0.000 0.982 364 G HN 0.527 nan 8.290 nan 0.000 0.505 365 E N -1.786 118.517 120.200 0.173 0.000 2.393 365 E HA 0.651 4.998 4.350 -0.004 0.000 0.265 365 E C 0.895 177.586 176.600 0.152 0.000 0.941 365 E CA -0.429 56.070 56.400 0.165 0.000 0.801 365 E CB 0.701 30.509 29.700 0.180 0.000 1.313 365 E HN 0.273 nan 8.360 nan 0.000 0.435 366 E N 0.054 120.368 120.200 0.190 0.000 2.250 366 E HA 0.051 4.398 4.350 -0.004 0.000 0.192 366 E C 0.633 177.462 176.600 0.382 0.000 0.986 366 E CA 0.479 57.013 56.400 0.223 0.000 0.849 366 E CB 0.448 30.333 29.700 0.309 0.000 0.797 366 E HN 0.338 nan 8.360 nan 0.000 0.482 367 V N -0.763 119.378 119.914 0.377 0.000 2.971 367 V HA 0.530 4.648 4.120 -0.004 0.000 0.309 367 V C -0.075 176.168 176.094 0.248 0.000 1.130 367 V CA -0.610 61.938 62.300 0.414 0.000 0.964 367 V CB 1.333 33.409 31.823 0.423 0.000 1.029 367 V HN 0.232 nan 8.190 nan 0.000 0.427 368 T N 0.974 115.674 114.554 0.243 0.000 2.860 368 T HA 0.621 4.969 4.350 -0.004 0.000 0.299 368 T C -0.218 174.461 174.700 -0.035 0.000 1.045 368 T CA -0.364 61.803 62.100 0.112 0.000 1.071 368 T CB 0.968 69.972 68.868 0.227 0.000 0.985 368 T HN 0.767 nan 8.240 nan 0.000 0.537 369 K N 0.817 121.065 120.400 -0.254 0.000 2.166 369 K HA 0.427 4.744 4.320 -0.004 0.000 0.245 369 K C 0.783 177.149 176.600 -0.390 0.000 0.967 369 K CA -0.996 55.061 56.287 -0.383 0.000 0.863 369 K CB 0.986 33.010 32.500 -0.794 0.000 1.107 369 K HN 0.492 nan 8.250 nan 0.000 0.436 370 D N 0.247 120.508 120.400 -0.231 0.000 2.149 370 D HA -0.186 4.452 4.640 -0.004 0.000 0.198 370 D C 1.428 177.656 176.300 -0.121 0.000 0.990 370 D CA 1.598 55.526 54.000 -0.120 0.000 0.839 370 D CB -0.135 40.649 40.800 -0.027 0.000 0.948 370 D HN 0.662 nan 8.370 nan 0.000 0.460 371 Y N 0.072 120.336 120.300 -0.059 0.000 2.583 371 Y HA 0.200 4.747 4.550 -0.004 0.000 0.293 371 Y C 0.435 176.302 175.900 -0.055 0.000 1.157 371 Y CA -0.081 57.980 58.100 -0.065 0.000 1.315 371 Y CB -0.927 37.496 38.460 -0.062 0.000 1.021 371 Y HN -0.154 nan 8.280 nan 0.000 0.536 372 Q N 2.521 122.085 119.800 -0.395 0.000 2.844 372 Q HA 0.135 4.472 4.340 -0.004 0.000 0.235 372 Q C -0.350 175.664 176.000 0.023 0.000 1.336 372 Q CA -0.298 55.393 55.803 -0.187 0.000 1.026 372 Q CB 0.313 28.763 28.738 -0.480 0.000 1.513 372 Q HN 0.321 nan 8.270 nan 0.000 0.577 373 R N 1.330 121.860 120.500 0.051 0.000 2.537 373 R HA 0.000 4.338 4.340 -0.004 0.000 0.281 373 R C -0.323 176.086 176.300 0.181 0.000 0.988 373 R CA 0.361 56.443 56.100 -0.031 0.000 1.077 373 R CB 0.497 30.589 30.300 -0.346 0.000 0.932 373 R HN 0.304 nan 8.270 nan 0.000 0.409 374 S N 3.512 119.254 115.700 0.071 0.000 2.462 374 S HA 0.091 4.559 4.470 -0.004 0.000 0.294 374 S C 0.565 175.191 174.600 0.044 0.000 1.144 374 S CA -0.810 57.442 58.200 0.087 0.000 1.088 374 S CB 0.804 64.010 63.200 0.010 0.000 1.009 374 S HN 0.681 nan 8.310 nan 0.000 0.484 375 Y N 4.268 124.336 120.300 -0.387 0.000 2.145 375 Y HA -0.081 4.466 4.550 -0.004 0.000 0.286 375 Y C 1.985 177.734 175.900 -0.252 0.000 1.145 375 Y CA 2.278 60.033 58.100 -0.574 0.000 1.148 375 Y CB -0.162 37.559 38.460 -1.232 0.000 0.981 375 Y HN 0.855 nan 8.280 nan 0.000 0.507 376 E N 0.162 120.329 120.200 -0.054 0.000 2.077 376 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 376 E C 2.232 178.675 176.600 -0.262 0.000 0.989 376 E CA 1.714 58.039 56.400 -0.125 0.000 0.800 376 E CB -0.245 29.490 29.700 0.058 0.000 0.746 376 E HN 0.557 nan 8.360 nan 0.000 0.452 377 I N 0.750 121.186 120.570 -0.223 0.000 2.179 377 I HA -0.238 3.929 4.170 -0.004 0.000 0.242 377 I C 2.397 178.321 176.117 -0.323 0.000 1.088 377 I CA 0.846 61.982 61.300 -0.273 0.000 1.357 377 I CB -0.277 37.638 38.000 -0.142 0.000 1.051 377 I HN -0.012 nan 8.210 nan 0.000 0.409 378 V N 1.153 120.903 119.914 -0.273 0.000 2.407 378 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 378 V C 2.722 178.602 176.094 -0.357 0.000 1.055 378 V CA 1.886 64.016 62.300 -0.283 0.000 1.049 378 V CB -1.004 30.718 31.823 -0.169 0.000 0.662 378 V HN 0.480 nan 8.190 nan 0.000 0.455 379 A N 0.321 122.875 122.820 -0.444 0.000 1.902 379 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 379 A C 2.370 179.811 177.584 -0.239 0.000 1.181 379 A CA 1.720 53.533 52.037 -0.372 0.000 0.623 379 A CB -0.460 18.303 19.000 -0.394 0.000 0.818 379 A HN 0.527 nan 8.150 nan 0.000 0.443 380 R N -0.774 119.527 120.500 -0.331 0.000 2.120 380 R HA -0.152 4.186 4.340 -0.004 0.000 0.234 380 R C 2.464 178.578 176.300 -0.309 0.000 1.123 380 R CA 1.429 57.315 56.100 -0.357 0.000 0.975 380 R CB -0.324 29.619 30.300 -0.595 0.000 0.866 380 R HN 0.745 nan 8.270 nan 0.000 0.446 381 Q N 0.651 120.262 119.800 -0.314 0.000 2.020 381 Q HA -0.144 4.194 4.340 -0.004 0.000 0.202 381 Q C 2.219 178.123 176.000 -0.159 0.000 0.982 381 Q CA 1.997 57.649 55.803 -0.252 0.000 0.838 381 Q CB 0.065 28.646 28.738 -0.262 0.000 0.899 381 Q HN 0.345 nan 8.270 nan 0.000 0.423 382 V N -1.124 118.706 119.914 -0.140 0.000 2.788 382 V HA -0.073 4.044 4.120 -0.004 0.000 0.251 382 V C 1.798 177.932 176.094 0.066 0.000 1.068 382 V CA 1.061 63.343 62.300 -0.031 0.000 1.090 382 V CB -0.242 31.542 31.823 -0.065 0.000 0.710 382 V HN 0.340 nan 8.190 nan 0.000 0.467 383 L N 1.012 122.241 121.223 0.009 0.000 2.240 383 L HA 0.191 4.528 4.340 -0.004 0.000 0.211 383 L C 2.694 179.493 176.870 -0.119 0.000 1.106 383 L CA 1.162 55.983 54.840 -0.032 0.000 0.793 383 L CB -0.937 41.047 42.059 -0.125 0.000 0.927 383 L HN 0.492 nan 8.230 nan 0.000 0.446 384 G N -0.763 107.956 108.800 -0.135 0.000 2.471 384 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.219 384 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.219 384 G C 1.276 176.061 174.900 -0.191 0.000 1.125 384 G CA 0.663 45.674 45.100 -0.149 0.000 0.775 384 G HN 0.483 nan 8.290 nan 0.000 0.548 385 A N -2.069 120.635 122.820 -0.194 0.000 3.153 385 A HA 0.026 4.343 4.320 -0.004 0.000 0.265 385 A C 1.262 178.758 177.584 -0.147 0.000 1.212 385 A CA 1.387 53.247 52.037 -0.296 0.000 1.018 385 A CB -1.914 16.604 19.000 -0.803 0.000 1.130 385 A HN 1.910 nan 8.150 nan 0.000 0.873 386 A N 0.504 123.273 122.820 -0.085 0.000 2.407 386 A HA 0.576 4.894 4.320 -0.004 0.000 0.248 386 A C -0.919 176.667 177.584 0.003 0.000 1.082 386 A CA -0.349 51.670 52.037 -0.030 0.000 0.785 386 A CB -0.123 18.878 19.000 0.003 0.000 1.020 386 A HN 0.607 nan 8.150 nan 0.000 0.489 387 P HA 0.199 nan 4.420 nan 0.000 0.274 387 P C -0.628 176.695 177.300 0.040 0.000 1.237 387 P CA -0.504 62.614 63.100 0.031 0.000 0.793 387 P CB 0.501 32.225 31.700 0.040 0.000 0.977 388 K N 1.535 121.949 120.400 0.024 0.000 2.469 388 K HA 0.167 4.484 4.320 -0.004 0.000 0.274 388 K C -2.186 174.457 176.600 0.070 0.000 0.983 388 K CA -1.164 55.137 56.287 0.024 0.000 0.974 388 K CB -1.287 31.206 32.500 -0.011 0.000 0.913 388 K HN 0.258 nan 8.250 nan 0.000 0.493 389 P HA -0.091 nan 4.420 nan 0.000 0.264 389 P C -0.240 177.142 177.300 0.137 0.000 1.183 389 P CA -0.132 63.061 63.100 0.156 0.000 0.763 389 P CB 0.248 32.036 31.700 0.147 0.000 0.807 390 F N 2.780 122.754 119.950 0.040 0.000 2.171 390 F HA -0.158 4.366 4.527 -0.004 0.000 0.300 390 F C 0.730 176.532 175.800 0.004 0.000 1.090 390 F CA 1.761 59.770 58.000 0.015 0.000 1.293 390 F CB 0.236 39.240 39.000 0.007 0.000 1.013 390 F HN 0.401 nan 8.300 nan 0.000 0.486 391 D N -1.960 118.488 120.400 0.080 0.000 2.738 391 D HA 0.073 4.710 4.640 -0.004 0.000 0.308 391 D C 0.275 176.587 176.300 0.020 0.000 1.311 391 D CA -0.234 53.739 54.000 -0.044 0.000 0.799 391 D CB 0.395 41.152 40.800 -0.072 0.000 1.332 391 D HN 0.093 nan 8.370 nan 0.000 0.441 392 K N -0.552 119.791 120.400 -0.095 0.000 2.211 392 K HA -0.158 4.159 4.320 -0.004 0.000 0.204 392 K C 0.957 177.570 176.600 0.022 0.000 1.047 392 K CA 1.317 57.528 56.287 -0.127 0.000 0.935 392 K CB -0.443 31.859 32.500 -0.330 0.000 0.728 392 K HN 0.527 nan 8.250 nan 0.000 0.452 393 Y N 1.070 121.423 120.300 0.088 0.000 2.449 393 Y HA 0.150 4.698 4.550 -0.004 0.000 0.254 393 Y C 0.137 176.119 175.900 0.138 0.000 1.140 393 Y CA -0.745 57.422 58.100 0.110 0.000 1.272 393 Y CB 1.141 39.654 38.460 0.089 0.000 1.114 393 Y HN -0.048 nan 8.280 nan 0.000 0.525 394 T N 2.269 117.007 114.554 0.307 0.000 2.812 394 T HA 0.466 4.813 4.350 -0.004 0.000 0.282 394 T C -0.980 173.873 174.700 0.255 0.000 0.990 394 T CA -0.456 61.765 62.100 0.202 0.000 0.960 394 T CB 0.957 69.933 68.868 0.180 0.000 0.948 394 T HN 0.144 nan 8.240 nan 0.000 0.438 395 F N 0.141 120.060 119.950 -0.052 0.000 2.668 395 F HA 0.700 5.224 4.527 -0.004 0.000 0.309 395 F C -1.011 174.742 175.800 -0.078 0.000 1.117 395 F CA -1.765 56.186 58.000 -0.081 0.000 0.951 395 F CB 1.744 40.600 39.000 -0.241 0.000 1.323 395 F HN 0.485 nan 8.300 nan 0.000 0.451 396 M N 5.611 125.225 119.600 0.023 0.000 2.105 396 M HA 0.447 4.925 4.480 -0.004 0.000 0.350 396 M C -2.628 173.651 176.300 -0.035 0.000 1.308 396 M CA -1.680 53.572 55.300 -0.080 0.000 1.108 396 M CB 1.183 33.783 32.600 -0.000 0.000 1.622 396 M HN 0.491 nan 8.290 nan 0.000 0.468 397 P HA 0.302 nan 4.420 nan 0.000 0.278 397 P C -1.432 175.645 177.300 -0.373 0.000 1.258 397 P CA -0.373 62.564 63.100 -0.272 0.000 0.811 397 P CB 1.304 32.683 31.700 -0.534 0.000 1.063 398 S N -1.104 114.484 115.700 -0.186 0.000 2.704 398 S HA 0.603 5.071 4.470 -0.004 0.000 0.296 398 S C 1.167 175.924 174.600 0.261 0.000 1.138 398 S CA -0.185 58.048 58.200 0.055 0.000 0.875 398 S CB 1.076 64.272 63.200 -0.007 0.000 1.151 398 S HN 0.420 nan 8.310 nan 0.000 0.500 399 A N 0.205 123.248 122.820 0.371 0.000 2.024 399 A HA 0.037 4.354 4.320 -0.004 0.000 0.220 399 A C 1.665 179.341 177.584 0.153 0.000 1.164 399 A CA 1.238 53.480 52.037 0.340 0.000 0.643 399 A CB -0.922 18.197 19.000 0.198 0.000 0.806 399 A HN 0.673 nan 8.150 nan 0.000 0.451 400 L N 0.121 121.340 121.223 -0.005 0.000 2.610 400 L HA 0.039 4.376 4.340 -0.004 0.000 0.232 400 L C 0.843 177.511 176.870 -0.337 0.000 1.149 400 L CA 1.014 55.756 54.840 -0.164 0.000 0.872 400 L CB -0.554 41.372 42.059 -0.222 0.000 0.992 400 L HN 0.319 nan 8.230 nan 0.000 0.447 401 D N -1.154 119.084 120.400 -0.271 0.000 2.339 401 D HA 0.085 4.722 4.640 -0.004 0.000 0.217 401 D C -0.158 175.823 176.300 -0.531 0.000 1.050 401 D CA 0.469 54.200 54.000 -0.449 0.000 0.856 401 D CB 0.445 40.832 40.800 -0.689 0.000 0.922 401 D HN 0.138 nan 8.370 nan 0.000 0.518 402 F N -1.118 118.959 119.950 0.212 0.000 2.578 402 F HA 0.237 4.761 4.527 -0.004 0.000 0.311 402 F C 0.547 176.441 175.800 0.156 0.000 1.094 402 F CA -1.047 57.067 58.000 0.190 0.000 0.923 402 F CB 0.885 39.946 39.000 0.103 0.000 1.230 402 F HN -0.274 nan 8.300 nan 0.000 0.450 403 Y N 0.519 121.035 120.300 0.360 0.000 2.439 403 Y HA -0.139 4.409 4.550 -0.004 0.000 0.292 403 Y C 2.301 178.393 175.900 0.319 0.000 1.130 403 Y CA 1.010 59.272 58.100 0.269 0.000 1.254 403 Y CB 0.073 38.542 38.460 0.016 0.000 1.000 403 Y HN 0.533 nan 8.280 nan 0.000 0.554 404 Q N -0.519 119.481 119.800 0.333 0.000 2.444 404 Q HA -0.005 4.333 4.340 -0.004 0.000 0.206 404 Q C 0.956 176.818 176.000 -0.231 0.000 0.948 404 Q CA 1.454 57.263 55.803 0.010 0.000 0.946 404 Q CB -0.465 28.089 28.738 -0.307 0.000 1.027 404 Q HN 0.529 nan 8.270 nan 0.000 0.513 405 T N -4.856 109.678 114.554 -0.032 0.000 2.986 405 T HA 0.222 4.570 4.350 -0.004 0.000 0.264 405 T C 1.685 176.336 174.700 -0.081 0.000 0.964 405 T CA 0.279 62.327 62.100 -0.086 0.000 0.895 405 T CB 0.102 69.001 68.868 0.052 0.000 1.163 405 T HN 0.039 nan 8.240 nan 0.000 0.517 406 S N 2.191 117.841 115.700 -0.084 0.000 2.380 406 S HA -0.048 4.420 4.470 -0.004 0.000 0.229 406 S C 1.543 175.717 174.600 -0.709 0.000 1.043 406 S CA 1.233 59.245 58.200 -0.313 0.000 1.038 406 S CB -0.512 62.510 63.200 -0.297 0.000 0.872 406 S HN 0.290 nan 8.310 nan 0.000 0.456 407 L N 1.252 121.981 121.223 -0.823 0.000 2.633 407 L HA 0.093 4.431 4.340 -0.004 0.000 0.235 407 L C 2.098 178.774 176.870 -0.324 0.000 1.163 407 L CA 1.115 55.458 54.840 -0.829 0.000 0.859 407 L CB -0.665 41.038 42.059 -0.592 0.000 0.973 407 L HN 0.172 nan 8.230 nan 0.000 0.451 408 R N -1.103 119.237 120.500 -0.266 0.000 2.161 408 R HA 0.003 4.341 4.340 -0.004 0.000 0.213 408 R C 0.419 176.508 176.300 -0.352 0.000 1.055 408 R CA 0.247 56.255 56.100 -0.152 0.000 0.996 408 R CB 0.070 30.346 30.300 -0.041 0.000 0.901 408 R HN 0.229 nan 8.270 nan 0.000 0.456 409 D N 0.371 120.489 120.400 -0.470 0.000 2.280 409 D HA 0.097 4.734 4.640 -0.004 0.000 0.243 409 D C -1.915 174.299 176.300 -0.143 0.000 1.129 409 D CA -2.353 51.296 54.000 -0.586 0.000 0.848 409 D CB 1.877 42.430 40.800 -0.411 0.000 1.107 409 D HN -0.179 nan 8.370 nan 0.000 0.471 410 P HA -0.145 nan 4.420 nan 0.000 0.216 410 P C 1.262 178.633 177.300 0.118 0.000 1.150 410 P CA 1.650 64.864 63.100 0.189 0.000 0.843 410 P CB 0.070 31.858 31.700 0.145 0.000 0.787 411 T N -4.148 110.383 114.554 -0.039 0.000 3.051 411 T HA -0.158 4.189 4.350 -0.004 0.000 0.269 411 T C 1.556 176.157 174.700 -0.166 0.000 1.127 411 T CA 0.372 62.376 62.100 -0.160 0.000 1.107 411 T CB -1.346 67.360 68.868 -0.269 0.000 0.898 411 T HN 0.027 nan 8.240 nan 0.000 0.517 412 F N 1.872 121.659 119.950 -0.272 0.000 2.075 412 F HA -0.055 4.470 4.527 -0.004 0.000 0.297 412 F C 1.927 177.560 175.800 -0.279 0.000 1.113 412 F CA 0.834 58.637 58.000 -0.328 0.000 1.218 412 F CB -0.620 38.038 39.000 -0.570 0.000 0.984 412 F HN 0.134 nan 8.300 nan 0.000 0.472 413 Y N 0.762 120.897 120.300 -0.275 0.000 2.181 413 Y HA -0.209 4.339 4.550 -0.004 0.000 0.288 413 Y C 2.683 178.436 175.900 -0.245 0.000 1.146 413 Y CA 1.735 59.602 58.100 -0.389 0.000 1.164 413 Y CB -1.096 37.059 38.460 -0.509 0.000 0.982 413 Y HN 0.178 nan 8.280 nan 0.000 0.515 414 Q N -0.432 119.369 119.800 0.002 0.000 2.124 414 Q HA -0.194 4.143 4.340 -0.004 0.000 0.202 414 Q C 2.221 178.247 176.000 0.043 0.000 0.977 414 Q CA 1.559 57.390 55.803 0.046 0.000 0.850 414 Q CB -0.356 28.403 28.738 0.036 0.000 0.901 414 Q HN 0.427 nan 8.270 nan 0.000 0.429 415 L N -0.672 120.465 121.223 -0.144 0.000 2.005 415 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 415 L C 1.707 178.320 176.870 -0.429 0.000 1.072 415 L CA 1.841 56.553 54.840 -0.214 0.000 0.744 415 L CB -0.570 41.234 42.059 -0.425 0.000 0.895 415 L HN 0.155 nan 8.230 nan 0.000 0.433 416 Y N -0.327 119.719 120.300 -0.424 0.000 2.439 416 Y HA -0.104 4.444 4.550 -0.004 0.000 0.292 416 Y C 2.593 178.310 175.900 -0.305 0.000 1.130 416 Y CA 1.351 59.168 58.100 -0.471 0.000 1.254 416 Y CB -0.607 37.396 38.460 -0.762 0.000 1.000 416 Y HN 0.438 nan 8.280 nan 0.000 0.554 417 N N 0.770 119.393 118.700 -0.128 0.000 2.270 417 N HA -0.177 4.560 4.740 -0.004 0.000 0.181 417 N C 2.164 177.576 175.510 -0.162 0.000 1.016 417 N CA 0.639 53.628 53.050 -0.102 0.000 0.870 417 N CB -0.044 38.410 38.487 -0.055 0.000 0.979 417 N HN 0.341 nan 8.380 nan 0.000 0.431 418 R N 0.745 121.134 120.500 -0.186 0.000 2.066 418 R HA -0.016 4.321 4.340 -0.004 0.000 0.232 418 R C 2.345 178.445 176.300 -0.334 0.000 1.131 418 R CA 0.874 56.805 56.100 -0.282 0.000 0.955 418 R CB -0.178 29.979 30.300 -0.238 0.000 0.851 418 R HN 0.230 nan 8.270 nan 0.000 0.432 419 I N 0.886 121.268 120.570 -0.314 0.000 2.142 419 I HA -0.285 3.882 4.170 -0.004 0.000 0.240 419 I C 2.073 177.996 176.117 -0.324 0.000 1.078 419 I CA 0.899 61.886 61.300 -0.521 0.000 1.343 419 I CB -0.215 37.522 38.000 -0.438 0.000 1.046 419 I HN 0.201 nan 8.210 nan 0.000 0.405 420 I N 1.116 121.629 120.570 -0.095 0.000 2.614 420 I HA -0.150 4.018 4.170 -0.004 0.000 0.258 420 I C 2.611 178.794 176.117 0.110 0.000 1.189 420 I CA 1.306 62.675 61.300 0.115 0.000 1.462 420 I CB -1.990 36.048 38.000 0.064 0.000 1.092 420 I HN 0.228 nan 8.210 nan 0.000 0.442 421 G N -0.161 108.592 108.800 -0.079 0.000 2.418 421 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.217 421 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.217 421 G C 1.581 176.484 174.900 0.004 0.000 1.158 421 G CA 0.460 45.491 45.100 -0.114 0.000 0.771 421 G HN 0.265 nan 8.290 nan 0.000 0.545 422 Y N -0.737 119.578 120.300 0.025 0.000 2.242 422 Y HA 0.102 4.650 4.550 -0.004 0.000 0.291 422 Y C 2.375 178.547 175.900 0.453 0.000 1.137 422 Y CA 0.240 58.458 58.100 0.196 0.000 1.181 422 Y CB -0.575 37.813 38.460 -0.120 0.000 0.989 422 Y HN 0.182 nan 8.280 nan 0.000 0.527 423 F N 1.184 121.330 119.950 0.327 0.000 2.134 423 F HA -0.204 4.320 4.527 -0.005 0.000 0.299 423 F C 1.912 178.053 175.800 0.568 0.000 1.097 423 F CA 1.351 59.644 58.000 0.489 0.000 1.264 423 F CB -0.540 38.721 39.000 0.436 0.000 1.001 423 F HN 0.034 nan 8.300 nan 0.000 0.479 424 N N 0.005 119.127 118.700 0.703 0.000 2.381 424 N HA -0.128 4.609 4.740 -0.004 0.000 0.182 424 N C 1.744 177.597 175.510 0.571 0.000 1.025 424 N CA 0.787 54.207 53.050 0.616 0.000 0.888 424 N CB -0.346 38.356 38.487 0.358 0.000 0.965 424 N HN 0.508 nan 8.380 nan 0.000 0.438 425 Q N -0.601 119.534 119.800 0.560 0.000 2.137 425 Q HA -0.023 4.314 4.340 -0.004 0.000 0.198 425 Q C 1.631 178.035 176.000 0.674 0.000 0.960 425 Q CA 0.624 56.746 55.803 0.532 0.000 0.847 425 Q CB -0.152 28.906 28.738 0.534 0.000 0.915 425 Q HN 0.345 nan 8.270 nan 0.000 0.448 426 F N 2.114 122.440 119.950 0.628 0.000 2.171 426 F HA -0.187 4.338 4.527 -0.004 0.000 0.300 426 F C 1.755 177.867 175.800 0.521 0.000 1.090 426 F CA 1.222 59.558 58.000 0.559 0.000 1.293 426 F CB 0.046 39.393 39.000 0.578 0.000 1.013 426 F HN -0.169 nan 8.300 nan 0.000 0.486 427 K N 0.941 121.466 120.400 0.208 0.000 2.103 427 K HA -0.221 4.096 4.320 -0.004 0.000 0.207 427 K C 1.990 178.512 176.600 -0.130 0.000 1.048 427 K CA 1.754 58.007 56.287 -0.057 0.000 0.930 427 K CB -0.866 31.728 32.500 0.157 0.000 0.716 427 K HN 0.651 nan 8.250 nan 0.000 0.444 428 Q N -0.742 119.068 119.800 0.017 0.000 2.488 428 Q HA -0.100 4.238 4.340 -0.004 0.000 0.211 428 Q C 0.867 176.709 176.000 -0.264 0.000 0.967 428 Q CA 1.050 56.776 55.803 -0.129 0.000 0.926 428 Q CB -0.213 28.472 28.738 -0.088 0.000 0.992 428 Q HN 0.336 nan 8.270 nan 0.000 0.506 429 Y N 0.829 121.021 120.300 -0.179 0.000 2.482 429 Y HA 0.255 4.803 4.550 -0.003 0.000 0.270 429 Y C 0.850 176.628 175.900 -0.203 0.000 1.152 429 Y CA -0.123 57.877 58.100 -0.166 0.000 1.292 429 Y CB 0.457 38.832 38.460 -0.142 0.000 1.070 429 Y HN 0.019 nan 8.280 nan 0.000 0.528 430 L N -0.047 121.081 121.223 -0.157 0.000 2.431 430 L HA 0.251 4.588 4.340 -0.004 0.000 0.260 430 L C 0.423 177.206 176.870 -0.145 0.000 1.098 430 L CA -1.103 53.643 54.840 -0.157 0.000 0.800 430 L CB 0.581 42.506 42.059 -0.223 0.000 1.210 430 L HN -0.071 nan 8.230 nan 0.000 0.465 431 E N 3.260 123.397 120.200 -0.104 0.000 2.292 431 E HA 0.092 4.439 4.350 -0.004 0.000 0.265 431 E C -2.293 174.217 176.600 -0.150 0.000 1.093 431 E CA -1.248 55.096 56.400 -0.093 0.000 0.922 431 E CB 0.379 30.056 29.700 -0.040 0.000 1.001 431 E HN 0.132 nan 8.360 nan 0.000 0.444 432 P HA 0.045 nan 4.420 nan 0.000 0.274 432 P C -0.856 176.354 177.300 -0.150 0.000 1.231 432 P CA -0.164 62.775 63.100 -0.268 0.000 0.790 432 P CB 0.471 32.029 31.700 -0.237 0.000 0.951 433 H N 0.002 118.981 119.070 -0.152 0.000 3.091 433 H HA 0.110 4.664 4.556 -0.004 0.000 0.289 433 H C 1.165 176.438 175.328 -0.093 0.000 0.995 433 H CA -0.409 55.573 56.048 -0.110 0.000 1.461 433 H CB 0.194 29.861 29.762 -0.158 0.000 1.510 433 H HN 0.429 nan 8.280 nan 0.000 0.546 434 S N 3.001 118.746 115.700 0.075 0.000 2.589 434 S HA -0.036 4.431 4.470 -0.004 0.000 0.265 434 S C 1.288 175.913 174.600 0.042 0.000 1.342 434 S CA -0.888 57.334 58.200 0.036 0.000 1.005 434 S CB 1.324 64.545 63.200 0.036 0.000 0.909 434 S HN 0.657 nan 8.310 nan 0.000 0.555 435 Q N 0.655 120.478 119.800 0.038 0.000 2.224 435 Q HA -0.092 4.245 4.340 -0.004 0.000 0.203 435 Q C 2.000 178.063 176.000 0.105 0.000 0.970 435 Q CA 1.482 57.318 55.803 0.055 0.000 0.865 435 Q CB -0.443 28.323 28.738 0.046 0.000 0.922 435 Q HN 0.966 nan 8.270 nan 0.000 0.445 436 E N 1.159 121.420 120.200 0.102 0.000 2.028 436 E HA -0.156 4.191 4.350 -0.004 0.000 0.191 436 E C 1.553 178.233 176.600 0.132 0.000 0.988 436 E CA 0.839 57.321 56.400 0.137 0.000 0.799 436 E CB 0.189 29.946 29.700 0.094 0.000 0.755 436 E HN 0.230 nan 8.360 nan 0.000 0.447 437 K N 0.055 120.507 120.400 0.085 0.000 2.152 437 K HA -0.151 4.166 4.320 -0.004 0.000 0.206 437 K C 2.022 178.681 176.600 0.098 0.000 1.048 437 K CA 0.736 57.061 56.287 0.063 0.000 0.933 437 K CB -0.020 32.499 32.500 0.032 0.000 0.721 437 K HN 0.128 nan 8.250 nan 0.000 0.447 438 L N 0.196 121.492 121.223 0.121 0.000 2.418 438 L HA -0.004 4.333 4.340 -0.004 0.000 0.218 438 L C 1.035 178.097 176.870 0.321 0.000 1.125 438 L CA 0.921 55.871 54.840 0.184 0.000 0.835 438 L CB -0.560 41.533 42.059 0.057 0.000 0.953 438 L HN 0.205 nan 8.230 nan 0.000 0.454 439 H N -0.812 118.350 119.070 0.153 0.000 2.722 439 H HA 0.022 4.576 4.556 -0.003 0.000 0.328 439 H C -0.835 174.625 175.328 0.219 0.000 1.067 439 H CA -0.619 55.536 56.048 0.178 0.000 1.447 439 H CB 0.584 30.428 29.762 0.136 0.000 1.469 439 H HN -0.077 nan 8.280 nan 0.000 0.544 440 F N 7.625 127.661 119.950 0.144 0.000 2.293 440 F HA 0.123 4.647 4.527 -0.005 0.000 0.370 440 F C -0.440 175.219 175.800 -0.235 0.000 1.090 440 F CA -1.299 56.670 58.000 -0.052 0.000 1.133 440 F CB -0.244 38.758 39.000 0.003 0.000 1.360 440 F HN 0.374 nan 8.300 nan 0.000 0.489 441 V N 4.379 124.224 119.914 -0.115 0.000 2.509 441 V HA 0.453 4.570 4.120 -0.004 0.000 0.297 441 V C 0.955 176.999 176.094 -0.083 0.000 1.014 441 V CA 0.601 62.756 62.300 -0.242 0.000 1.127 441 V CB 0.039 31.770 31.823 -0.153 0.000 0.925 441 V HN 1.261 nan 8.190 nan 0.000 0.480 442 G N 2.716 111.471 108.800 -0.075 0.000 2.258 442 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.233 442 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.233 442 G C 0.116 174.892 174.900 -0.206 0.000 1.006 442 G CA -0.038 44.994 45.100 -0.113 0.000 0.620 442 G HN 1.382 nan 8.290 nan 0.000 0.511 443 V N 1.372 121.071 119.914 -0.359 0.000 2.532 443 V HA 0.735 4.853 4.120 -0.004 0.000 0.295 443 V C 0.273 176.297 176.094 -0.116 0.000 1.041 443 V CA 0.045 62.105 62.300 -0.401 0.000 0.926 443 V CB 1.745 33.003 31.823 -0.942 0.000 0.992 443 V HN 0.541 nan 8.190 nan 0.000 0.457 444 K N 2.928 123.290 120.400 -0.064 0.000 2.525 444 K HA 0.598 4.916 4.320 -0.004 0.000 0.254 444 K C -1.932 174.688 176.600 0.033 0.000 0.934 444 K CA -0.612 55.693 56.287 0.030 0.000 0.802 444 K CB 2.453 34.982 32.500 0.048 0.000 1.295 444 K HN 0.404 nan 8.250 nan 0.000 0.433 445 V N 5.028 124.997 119.914 0.092 0.000 2.334 445 V HA 0.115 4.233 4.120 -0.004 0.000 0.267 445 V C 0.751 176.885 176.094 0.067 0.000 1.040 445 V CA -0.646 61.691 62.300 0.061 0.000 0.866 445 V CB 0.826 32.722 31.823 0.123 0.000 1.019 445 V HN 0.774 nan 8.190 nan 0.000 0.468 446 N N 3.500 122.193 118.700 -0.012 0.000 2.270 446 N HA -0.013 4.725 4.740 -0.004 0.000 0.181 446 N C 0.574 176.017 175.510 -0.110 0.000 1.016 446 N CA 0.826 53.878 53.050 0.004 0.000 0.870 446 N CB 0.106 38.590 38.487 -0.005 0.000 0.979 446 N HN 0.710 nan 8.380 nan 0.000 0.431 447 N N -1.304 117.177 118.700 -0.365 0.000 3.043 447 N HA 0.286 5.023 4.740 -0.004 0.000 0.243 447 N C -2.202 172.882 175.510 -0.710 0.000 1.347 447 N CA -0.411 52.244 53.050 -0.657 0.000 0.896 447 N CB 1.507 39.855 38.487 -0.231 0.000 1.501 447 N HN -0.326 nan 8.380 nan 0.000 0.504 448 V N 1.247 120.713 119.914 -0.747 0.000 2.668 448 V HA 0.584 4.702 4.120 -0.004 0.000 0.304 448 V C -0.994 175.062 176.094 -0.064 0.000 1.071 448 V CA -0.655 61.463 62.300 -0.303 0.000 0.894 448 V CB 1.776 33.497 31.823 -0.170 0.000 1.008 448 V HN 0.490 nan 8.190 nan 0.000 0.425 449 V N 5.278 125.190 119.914 -0.003 0.000 2.531 449 V HA 0.610 4.727 4.120 -0.004 0.000 0.301 449 V C -0.492 175.628 176.094 0.043 0.000 1.034 449 V CA -0.626 61.691 62.300 0.030 0.000 0.865 449 V CB 2.209 34.043 31.823 0.018 0.000 0.995 449 V HN 0.605 nan 8.190 nan 0.000 0.424 450 V N 3.441 123.362 119.914 0.012 0.000 2.495 450 V HA 0.464 4.582 4.120 -0.004 0.000 0.298 450 V C -0.209 175.868 176.094 -0.028 0.000 1.031 450 V CA -0.841 61.443 62.300 -0.027 0.000 0.871 450 V CB 1.875 33.547 31.823 -0.252 0.000 0.988 450 V HN 0.823 nan 8.190 nan 0.000 0.432 451 D N 2.251 122.676 120.400 0.042 0.000 2.369 451 D HA 0.096 4.733 4.640 -0.004 0.000 0.241 451 D C 0.300 176.579 176.300 -0.035 0.000 1.271 451 D CA -0.204 53.818 54.000 0.037 0.000 0.942 451 D CB 0.633 41.499 40.800 0.111 0.000 1.129 451 D HN 0.494 nan 8.370 nan 0.000 0.476 452 K N 0.342 120.731 120.400 -0.018 0.000 2.489 452 K HA -0.010 4.308 4.320 -0.004 0.000 0.278 452 K C -0.803 175.769 176.600 -0.047 0.000 1.000 452 K CA -0.271 55.997 56.287 -0.031 0.000 1.012 452 K CB 0.225 32.688 32.500 -0.061 0.000 0.903 452 K HN 0.104 nan 8.250 nan 0.000 0.485 453 L N 5.613 126.809 121.223 -0.045 0.000 2.255 453 L HA 0.290 4.627 4.340 -0.004 0.000 0.289 453 L C -0.885 176.047 176.870 0.104 0.000 1.046 453 L CA -0.267 54.510 54.840 -0.105 0.000 0.816 453 L CB 1.311 43.241 42.059 -0.215 0.000 1.197 453 L HN 0.319 nan 8.230 nan 0.000 0.427 454 V N 1.931 121.921 119.914 0.126 0.000 2.531 454 V HA 0.701 4.819 4.120 -0.004 0.000 0.301 454 V C 0.184 176.389 176.094 0.186 0.000 1.034 454 V CA -0.732 61.670 62.300 0.169 0.000 0.865 454 V CB 2.042 33.945 31.823 0.133 0.000 0.995 454 V HN 0.792 nan 8.190 nan 0.000 0.424 455 T N 1.498 116.122 114.554 0.116 0.000 2.950 455 T HA 0.959 5.307 4.350 -0.004 0.000 0.288 455 T C -0.755 173.855 174.700 -0.150 0.000 1.035 455 T CA -0.612 61.472 62.100 -0.027 0.000 1.028 455 T CB 2.112 70.966 68.868 -0.023 0.000 1.109 455 T HN 1.033 nan 8.240 nan 0.000 0.514 456 F N -1.606 118.161 119.950 -0.305 0.000 2.770 456 F HA 0.738 5.263 4.527 -0.004 0.000 0.313 456 F C -2.337 173.273 175.800 -0.318 0.000 1.154 456 F CA -2.240 55.487 58.000 -0.454 0.000 0.923 456 F CB 0.592 39.414 39.000 -0.296 0.000 1.301 456 F HN 0.510 nan 8.300 nan 0.000 0.449 457 F N 1.496 121.562 119.950 0.193 0.000 2.421 457 F HA 0.579 5.104 4.527 -0.004 0.000 0.337 457 F C -0.011 175.761 175.800 -0.047 0.000 1.105 457 F CA -0.596 57.431 58.000 0.046 0.000 1.049 457 F CB 1.719 40.801 39.000 0.137 0.000 1.139 457 F HN 0.669 nan 8.300 nan 0.000 0.479 458 E N 3.111 123.420 120.200 0.182 0.000 2.263 458 E HA 0.262 4.610 4.350 -0.004 0.000 0.268 458 E C -1.488 175.203 176.600 0.152 0.000 0.884 458 E CA -0.789 55.679 56.400 0.114 0.000 0.766 458 E CB 0.983 30.879 29.700 0.326 0.000 1.196 458 E HN 0.447 nan 8.360 nan 0.000 0.416 459 Y N 2.416 122.804 120.300 0.146 0.000 2.903 459 Y HA -0.025 4.523 4.550 -0.004 0.000 0.338 459 Y C -0.285 175.749 175.900 0.223 0.000 1.265 459 Y CA 0.872 59.072 58.100 0.167 0.000 1.532 459 Y CB 0.112 38.647 38.460 0.126 0.000 1.293 459 Y HN 0.423 nan 8.280 nan 0.000 0.609 460 Y N 2.713 123.171 120.300 0.263 0.000 2.470 460 Y HA 0.394 4.942 4.550 -0.004 0.000 0.341 460 Y C -1.371 174.610 175.900 0.136 0.000 1.021 460 Y CA -1.183 57.026 58.100 0.182 0.000 1.025 460 Y CB 1.262 39.827 38.460 0.175 0.000 1.266 460 Y HN 0.588 nan 8.280 nan 0.000 0.448 461 D N 5.846 125.977 120.400 -0.448 0.000 2.342 461 D HA 0.440 5.077 4.640 -0.004 0.000 0.243 461 D C -1.155 175.014 176.300 -0.218 0.000 1.019 461 D CA -0.021 53.810 54.000 -0.282 0.000 0.864 461 D CB 2.137 42.775 40.800 -0.270 0.000 1.315 461 D HN 0.439 nan 8.370 nan 0.000 0.468 462 F N -1.552 118.343 119.950 -0.092 0.000 2.613 462 F HA 0.387 4.912 4.527 -0.004 0.000 0.310 462 F C -0.576 175.287 175.800 0.106 0.000 1.085 462 F CA -1.222 56.819 58.000 0.068 0.000 0.945 462 F CB 1.263 40.429 39.000 0.278 0.000 1.298 462 F HN -0.054 nan 8.300 nan 0.000 0.455 463 D N 1.866 122.445 120.400 0.298 0.000 2.358 463 D HA 0.372 5.009 4.640 -0.004 0.000 0.258 463 D C 0.143 176.588 176.300 0.242 0.000 1.223 463 D CA 0.362 54.487 54.000 0.209 0.000 0.886 463 D CB 1.618 42.578 40.800 0.268 0.000 1.120 463 D HN 0.853 nan 8.370 nan 0.000 0.482 464 A N 3.097 125.955 122.820 0.062 0.000 2.594 464 A HA 0.129 4.447 4.320 -0.004 0.000 0.287 464 A C 1.605 179.240 177.584 0.085 0.000 1.227 464 A CA -0.314 51.779 52.037 0.093 0.000 0.952 464 A CB 0.112 19.049 19.000 -0.106 0.000 1.161 464 A HN 0.540 nan 8.150 nan 0.000 0.524 465 T N 0.854 115.468 114.554 0.100 0.000 2.881 465 T HA -0.137 4.211 4.350 -0.004 0.000 0.270 465 T C 1.696 176.422 174.700 0.044 0.000 1.068 465 T CA 1.414 63.560 62.100 0.075 0.000 1.131 465 T CB -0.307 68.597 68.868 0.061 0.000 0.871 465 T HN 0.489 nan 8.240 nan 0.000 0.479 466 N N 0.990 119.717 118.700 0.045 0.000 2.348 466 N HA -0.077 4.660 4.740 -0.004 0.000 0.185 466 N C 1.853 177.369 175.510 0.010 0.000 1.019 466 N CA 0.973 54.028 53.050 0.008 0.000 0.880 466 N CB -0.482 38.020 38.487 0.025 0.000 0.965 466 N HN 0.387 nan 8.380 nan 0.000 0.437 467 T N 0.359 114.954 114.554 0.069 0.000 2.803 467 T HA -0.053 4.294 4.350 -0.004 0.000 0.269 467 T C 1.061 175.882 174.700 0.202 0.000 1.052 467 T CA 0.636 62.814 62.100 0.130 0.000 1.136 467 T CB 0.169 69.090 68.868 0.088 0.000 0.864 467 T HN -0.068 nan 8.240 nan 0.000 0.467 468 V N 0.763 120.741 119.914 0.107 0.000 2.837 468 V HA 0.440 4.557 4.120 -0.004 0.000 0.310 468 V C -0.490 175.543 176.094 -0.101 0.000 1.059 468 V CA -0.965 61.404 62.300 0.114 0.000 1.004 468 V CB 1.327 33.237 31.823 0.144 0.000 1.045 468 V HN 0.192 nan 8.190 nan 0.000 0.465 469 F N 2.783 122.765 119.950 0.054 0.000 2.421 469 F HA 0.552 5.077 4.527 -0.004 0.000 0.337 469 F C 0.304 176.118 175.800 0.023 0.000 1.105 469 F CA -0.369 57.652 58.000 0.034 0.000 1.049 469 F CB 1.038 40.023 39.000 -0.025 0.000 1.139 469 F HN 0.154 nan 8.300 nan 0.000 0.479 470 L N 1.669 123.001 121.223 0.181 0.000 2.416 470 L HA 0.440 4.778 4.340 -0.004 0.000 0.262 470 L C 0.582 177.506 176.870 0.090 0.000 1.093 470 L CA -0.628 54.280 54.840 0.115 0.000 0.801 470 L CB 1.088 43.206 42.059 0.098 0.000 1.191 470 L HN 0.527 nan 8.230 nan 0.000 0.459 471 T N -0.410 114.170 114.554 0.043 0.000 2.882 471 T HA 0.005 4.353 4.350 -0.004 0.000 0.287 471 T C 1.043 175.740 174.700 -0.005 0.000 1.014 471 T CA -0.264 61.844 62.100 0.014 0.000 1.049 471 T CB 1.265 70.133 68.868 0.001 0.000 1.001 471 T HN 0.723 nan 8.240 nan 0.000 0.525 472 E N 1.102 121.290 120.200 -0.019 0.000 2.118 472 E HA -0.185 4.162 4.350 -0.004 0.000 0.195 472 E C 1.600 178.171 176.600 -0.048 0.000 0.992 472 E CA 1.285 57.663 56.400 -0.037 0.000 0.804 472 E CB 0.163 29.837 29.700 -0.043 0.000 0.741 472 E HN 0.501 nan 8.360 nan 0.000 0.458 473 E N 0.761 120.937 120.200 -0.040 0.000 2.028 473 E HA -0.189 4.159 4.350 -0.004 0.000 0.191 473 E C 2.003 178.569 176.600 -0.055 0.000 0.988 473 E CA 1.182 57.556 56.400 -0.045 0.000 0.799 473 E CB -0.249 29.431 29.700 -0.033 0.000 0.755 473 E HN 0.447 nan 8.360 nan 0.000 0.447 474 E N 0.755 120.929 120.200 -0.044 0.000 2.171 474 E HA -0.172 4.175 4.350 -0.004 0.000 0.197 474 E C 2.235 178.770 176.600 -0.108 0.000 0.997 474 E CA 0.690 57.056 56.400 -0.055 0.000 0.810 474 E CB -0.244 29.443 29.700 -0.021 0.000 0.738 474 E HN 0.210 nan 8.360 nan 0.000 0.467 475 L N 0.691 121.855 121.223 -0.098 0.000 2.362 475 L HA -0.143 4.194 4.340 -0.004 0.000 0.219 475 L C 2.102 178.863 176.870 -0.182 0.000 1.134 475 L CA 0.952 55.705 54.840 -0.145 0.000 0.807 475 L CB -0.163 41.847 42.059 -0.081 0.000 0.927 475 L HN 0.028 nan 8.230 nan 0.000 0.447 476 K N -1.275 119.043 120.400 -0.137 0.000 2.365 476 K HA 0.003 4.321 4.320 -0.004 0.000 0.197 476 K C 1.042 177.564 176.600 -0.131 0.000 1.042 476 K CA 0.381 56.595 56.287 -0.123 0.000 0.987 476 K CB 0.158 32.605 32.500 -0.089 0.000 0.779 476 K HN 0.149 nan 8.250 nan 0.000 0.484 477 T N 0.726 115.190 114.554 -0.150 0.000 2.938 477 T HA 0.220 4.567 4.350 -0.004 0.000 0.285 477 T C -1.038 173.531 174.700 -0.217 0.000 1.028 477 T CA -1.035 60.982 62.100 -0.138 0.000 1.005 477 T CB 0.920 69.734 68.868 -0.091 0.000 1.157 477 T HN 0.115 nan 8.240 nan 0.000 0.550 478 K N 1.282 121.591 120.400 -0.152 0.000 2.380 478 K HA 0.115 4.433 4.320 -0.004 0.000 0.267 478 K C -0.807 175.695 176.600 -0.162 0.000 0.990 478 K CA -0.201 55.997 56.287 -0.149 0.000 0.946 478 K CB -0.044 32.443 32.500 -0.021 0.000 0.937 478 K HN 0.523 nan 8.250 nan 0.000 0.491 479 Y N 2.062 122.387 120.300 0.041 0.000 2.610 479 Y HA -0.039 4.508 4.550 -0.004 0.000 0.332 479 Y C -0.927 174.957 175.900 -0.026 0.000 1.201 479 Y CA -1.386 56.684 58.100 -0.050 0.000 1.465 479 Y CB 0.174 38.536 38.460 -0.163 0.000 1.283 479 Y HN 0.658 nan 8.280 nan 0.000 0.563 480 P HA -0.188 nan 4.420 nan 0.000 0.216 480 P C -0.381 177.005 177.300 0.143 0.000 1.153 480 P CA 1.740 64.887 63.100 0.079 0.000 0.844 480 P CB 0.157 31.889 31.700 0.053 0.000 0.787 481 H N -1.587 117.562 119.070 0.132 0.000 2.741 481 H HA -0.153 4.401 4.556 -0.004 0.000 0.305 481 H C 1.235 176.617 175.328 0.090 0.000 1.169 481 H CA 0.592 56.720 56.048 0.134 0.000 1.144 481 H CB -2.808 27.046 29.762 0.153 0.000 1.397 481 H HN 0.220 nan 8.280 nan 0.000 0.409 482 N N -0.087 118.686 118.700 0.122 0.000 2.216 482 N HA -0.035 4.703 4.740 -0.004 0.000 0.183 482 N C 0.010 175.655 175.510 0.225 0.000 1.017 482 N CA 0.759 53.861 53.050 0.087 0.000 0.861 482 N CB 0.298 38.869 38.487 0.141 0.000 0.986 482 N HN 0.211 nan 8.380 nan 0.000 0.428 483 L N 1.202 122.575 121.223 0.249 0.000 2.312 483 L HA 0.426 4.763 4.340 -0.004 0.000 0.281 483 L C 0.072 177.066 176.870 0.206 0.000 1.070 483 L CA -0.044 54.973 54.840 0.295 0.000 0.805 483 L CB 1.041 43.241 42.059 0.235 0.000 1.174 483 L HN 0.019 nan 8.230 nan 0.000 0.434 484 K N 1.661 122.173 120.400 0.187 0.000 2.324 484 K HA 0.654 4.972 4.320 -0.004 0.000 0.253 484 K C -1.308 175.225 176.600 -0.111 0.000 0.932 484 K CA -0.682 55.592 56.287 -0.022 0.000 0.799 484 K CB 2.756 35.214 32.500 -0.070 0.000 1.154 484 K HN 0.253 nan 8.250 nan 0.000 0.425 485 V N 3.577 123.232 119.914 -0.431 0.000 2.398 485 V HA 0.415 4.532 4.120 -0.004 0.000 0.286 485 V C -0.339 175.525 176.094 -0.384 0.000 1.026 485 V CA -0.695 61.327 62.300 -0.464 0.000 0.868 485 V CB 1.528 32.824 31.823 -0.878 0.000 0.982 485 V HN 0.657 nan 8.190 nan 0.000 0.443 486 R N 4.315 124.643 120.500 -0.286 0.000 2.480 486 R HA 0.681 5.018 4.340 -0.004 0.000 0.306 486 R C -1.148 175.127 176.300 -0.042 0.000 0.958 486 R CA -0.483 55.475 56.100 -0.237 0.000 0.861 486 R CB 1.479 31.426 30.300 -0.589 0.000 1.171 486 R HN 0.830 nan 8.270 nan 0.000 0.445 487 Q N 4.516 124.411 119.800 0.158 0.000 2.345 487 Q HA 0.420 4.757 4.340 -0.004 0.000 0.275 487 Q C -2.672 173.516 176.000 0.313 0.000 1.063 487 Q CA -2.365 53.554 55.803 0.193 0.000 0.819 487 Q CB 3.092 31.872 28.738 0.070 0.000 1.356 487 Q HN 0.470 nan 8.270 nan 0.000 0.418 488 P HA 0.138 nan 4.420 nan 0.000 0.276 488 P C -0.889 176.601 177.300 0.317 0.000 1.230 488 P CA -0.087 63.124 63.100 0.186 0.000 0.776 488 P CB 0.956 32.673 31.700 0.028 0.000 0.888 489 R N 1.829 122.565 120.500 0.394 0.000 2.686 489 R HA 0.408 4.745 4.340 -0.004 0.000 0.286 489 R C -0.317 176.258 176.300 0.458 0.000 0.969 489 R CA -1.433 54.936 56.100 0.448 0.000 0.898 489 R CB 1.666 32.117 30.300 0.253 0.000 1.183 489 R HN 0.379 nan 8.270 nan 0.000 0.456 490 L N 2.131 123.628 121.223 0.457 0.000 2.559 490 L HA 0.050 4.387 4.340 -0.004 0.000 0.282 490 L C -0.289 176.509 176.870 -0.120 0.000 1.232 490 L CA 1.301 56.170 54.840 0.047 0.000 0.885 490 L CB -0.204 41.938 42.059 0.138 0.000 1.131 490 L HN 0.721 nan 8.230 nan 0.000 0.498 491 N N 1.269 119.713 118.700 -0.426 0.000 2.825 491 N HA 0.503 5.241 4.740 -0.004 0.000 0.253 491 N C -1.871 173.217 175.510 -0.703 0.000 1.426 491 N CA -0.776 51.973 53.050 -0.501 0.000 0.851 491 N CB 0.966 39.073 38.487 -0.633 0.000 1.470 491 N HN 0.826 nan 8.380 nan 0.000 0.517 492 H N -0.539 118.211 119.070 -0.534 0.000 2.985 492 H HA 0.335 4.889 4.556 -0.004 0.000 0.360 492 H C -1.396 174.002 175.328 0.117 0.000 1.221 492 H CA -0.647 55.273 56.048 -0.213 0.000 1.121 492 H CB 0.828 30.566 29.762 -0.040 0.000 1.854 492 H HN 0.485 nan 8.280 nan 0.000 0.551 493 Q N 1.063 120.980 119.800 0.195 0.000 2.299 493 Q HA 0.313 4.650 4.340 -0.004 0.000 0.246 493 Q C -2.290 173.729 176.000 0.031 0.000 0.935 493 Q CA -1.638 54.231 55.803 0.110 0.000 0.887 493 Q CB 0.866 29.696 28.738 0.152 0.000 1.223 493 Q HN 0.409 nan 8.270 nan 0.000 0.439 494 P HA 0.017 nan 4.420 nan 0.000 0.269 494 P C -1.236 176.111 177.300 0.078 0.000 1.215 494 P CA 0.172 63.192 63.100 -0.133 0.000 0.780 494 P CB 0.335 31.926 31.700 -0.182 0.000 0.898 495 F N -1.188 118.738 119.950 -0.040 0.000 2.641 495 F HA 0.552 5.077 4.527 -0.004 0.000 0.308 495 F C -0.918 174.875 175.800 -0.012 0.000 1.105 495 F CA -1.110 56.886 58.000 -0.007 0.000 0.964 495 F CB 1.102 40.127 39.000 0.041 0.000 1.294 495 F HN 0.039 nan 8.300 nan 0.000 0.442 496 N N 2.234 121.051 118.700 0.195 0.000 2.492 496 N HA 0.604 5.342 4.740 -0.004 0.000 0.289 496 N C -1.207 174.454 175.510 0.252 0.000 1.133 496 N CA -0.425 52.705 53.050 0.132 0.000 0.961 496 N CB 2.474 41.003 38.487 0.070 0.000 1.186 496 N HN 0.664 nan 8.380 nan 0.000 0.493 497 I N 1.887 122.601 120.570 0.240 0.000 2.439 497 I HA 0.200 4.367 4.170 -0.004 0.000 0.283 497 I C -0.789 175.426 176.117 0.163 0.000 1.023 497 I CA -0.674 60.781 61.300 0.259 0.000 1.100 497 I CB 1.244 39.489 38.000 0.407 0.000 1.238 497 I HN 0.222 nan 8.210 nan 0.000 0.445 498 N N 7.360 126.122 118.700 0.103 0.000 2.426 498 N HA 0.507 5.244 4.740 -0.004 0.000 0.257 498 N C -0.832 174.693 175.510 0.025 0.000 1.002 498 N CA -0.232 52.850 53.050 0.055 0.000 0.942 498 N CB 1.272 39.777 38.487 0.030 0.000 1.112 498 N HN 0.417 nan 8.380 nan 0.000 0.499 499 I N 0.754 121.338 120.570 0.023 0.000 2.339 499 I HA 0.233 4.401 4.170 -0.004 0.000 0.290 499 I C -0.247 175.843 176.117 -0.044 0.000 0.994 499 I CA -0.645 60.646 61.300 -0.016 0.000 1.191 499 I CB 1.291 39.308 38.000 0.028 0.000 1.343 499 I HN 0.349 nan 8.210 nan 0.000 0.458 500 D N 8.275 128.621 120.400 -0.090 0.000 2.349 500 D HA 0.490 5.127 4.640 -0.004 0.000 0.232 500 D C -0.858 175.404 176.300 -0.063 0.000 1.071 500 D CA -0.240 53.718 54.000 -0.071 0.000 0.832 500 D CB 1.311 42.059 40.800 -0.086 0.000 1.086 500 D HN 0.367 nan 8.370 nan 0.000 0.504 501 I N 2.852 123.402 120.570 -0.035 0.000 2.465 501 I HA 0.199 4.367 4.170 -0.004 0.000 0.291 501 I C -0.282 175.821 176.117 -0.024 0.000 1.014 501 I CA -0.971 60.311 61.300 -0.030 0.000 1.093 501 I CB 2.135 40.116 38.000 -0.032 0.000 1.267 501 I HN 0.058 nan 8.210 nan 0.000 0.431 502 K N 5.696 126.079 120.400 -0.027 0.000 2.367 502 K HA 0.754 5.071 4.320 -0.004 0.000 0.263 502 K C -1.106 175.465 176.600 -0.049 0.000 1.000 502 K CA -0.242 56.031 56.287 -0.024 0.000 0.891 502 K CB 1.340 33.835 32.500 -0.007 0.000 1.117 502 K HN 0.661 nan 8.250 nan 0.000 0.443 503 A N 3.352 126.138 122.820 -0.057 0.000 2.356 503 A HA 0.482 4.800 4.320 -0.004 0.000 0.323 503 A C -0.247 177.301 177.584 -0.060 0.000 1.119 503 A CA -0.651 51.331 52.037 -0.092 0.000 0.790 503 A CB 0.862 19.790 19.000 -0.119 0.000 1.273 503 A HN 0.756 nan 8.150 nan 0.000 0.452 504 D N -0.349 120.011 120.400 -0.066 0.000 2.202 504 D HA 0.113 4.750 4.640 -0.004 0.000 0.214 504 D C 1.278 177.560 176.300 -0.031 0.000 0.967 504 D CA 2.070 56.048 54.000 -0.037 0.000 0.871 504 D CB -0.159 40.623 40.800 -0.030 0.000 1.020 504 D HN 0.535 nan 8.370 nan 0.000 0.474 505 V N -2.118 117.772 119.914 -0.040 0.000 3.229 505 V HA 0.878 4.996 4.120 -0.004 0.000 0.310 505 V C -0.554 175.525 176.094 -0.024 0.000 1.206 505 V CA -1.222 61.066 62.300 -0.021 0.000 1.051 505 V CB 1.314 33.133 31.823 -0.006 0.000 1.183 505 V HN 0.040 nan 8.190 nan 0.000 0.466 506 A N 0.934 123.752 122.820 -0.002 0.000 2.317 506 A HA 0.931 5.248 4.320 -0.004 0.000 0.327 506 A C 0.073 177.678 177.584 0.035 0.000 1.178 506 A CA 0.189 52.230 52.037 0.007 0.000 0.817 506 A CB 0.682 19.687 19.000 0.009 0.000 1.189 506 A HN 1.811 nan 8.150 nan 0.000 0.489 507 T N -0.963 113.626 114.554 0.058 0.000 2.802 507 T HA 0.487 4.835 4.350 -0.004 0.000 0.311 507 T C -1.506 173.283 174.700 0.148 0.000 1.405 507 T CA -0.924 61.250 62.100 0.124 0.000 1.016 507 T CB 1.338 70.336 68.868 0.218 0.000 1.352 507 T HN 0.441 nan 8.240 nan 0.000 0.498 508 D N 1.133 121.644 120.400 0.185 0.000 2.295 508 D HA 0.564 5.201 4.640 -0.004 0.000 0.248 508 D C -0.183 176.267 176.300 0.249 0.000 1.154 508 D CA 0.011 54.130 54.000 0.197 0.000 0.857 508 D CB 1.561 42.547 40.800 0.310 0.000 1.117 508 D HN 0.884 nan 8.370 nan 0.000 0.468 509 A N 2.202 125.124 122.820 0.170 0.000 2.384 509 A HA 0.638 4.955 4.320 -0.004 0.000 0.312 509 A C -0.591 176.947 177.584 -0.076 0.000 1.113 509 A CA -0.685 51.439 52.037 0.145 0.000 0.779 509 A CB 1.527 20.697 19.000 0.283 0.000 1.307 509 A HN 0.332 nan 8.150 nan 0.000 0.436 510 V N 1.103 120.840 119.914 -0.295 0.000 2.459 510 V HA 0.612 4.729 4.120 -0.004 0.000 0.295 510 V C -0.353 175.444 176.094 -0.495 0.000 1.029 510 V CA -0.557 61.466 62.300 -0.462 0.000 0.874 510 V CB 1.314 32.645 31.823 -0.821 0.000 0.985 510 V HN 0.957 nan 8.190 nan 0.000 0.438 511 V N 5.741 125.365 119.914 -0.483 0.000 2.483 511 V HA 0.637 4.754 4.120 -0.004 0.000 0.297 511 V C -0.509 175.395 176.094 -0.316 0.000 1.027 511 V CA -0.453 61.589 62.300 -0.430 0.000 0.855 511 V CB 1.587 33.062 31.823 -0.580 0.000 0.995 511 V HN 0.935 nan 8.190 nan 0.000 0.424 512 K N 6.616 127.005 120.400 -0.019 0.000 2.203 512 K HA 0.690 5.007 4.320 -0.004 0.000 0.251 512 K C -1.183 175.472 176.600 0.091 0.000 0.944 512 K CA -0.712 55.589 56.287 0.023 0.000 0.829 512 K CB 2.656 35.224 32.500 0.113 0.000 1.125 512 K HN 0.655 nan 8.250 nan 0.000 0.430 513 I N 3.026 123.539 120.570 -0.095 0.000 2.418 513 I HA 0.365 4.532 4.170 -0.004 0.000 0.287 513 I C -0.944 175.025 176.117 -0.248 0.000 1.008 513 I CA -0.669 60.606 61.300 -0.041 0.000 1.104 513 I CB 0.745 38.684 38.000 -0.102 0.000 1.264 513 I HN 0.381 nan 8.210 nan 0.000 0.438 514 F N 5.373 125.312 119.950 -0.019 0.000 2.575 514 F HA 0.629 5.154 4.527 -0.003 0.000 0.330 514 F C 0.052 175.751 175.800 -0.168 0.000 1.056 514 F CA -0.841 57.147 58.000 -0.021 0.000 0.964 514 F CB 1.929 41.035 39.000 0.175 0.000 1.258 514 F HN 0.275 nan 8.300 nan 0.000 0.484 515 M N 1.308 120.971 119.600 0.105 0.000 2.259 515 M HA 0.707 5.185 4.480 -0.004 0.000 0.304 515 M C -0.971 175.378 176.300 0.081 0.000 1.019 515 M CA -0.152 55.060 55.300 -0.147 0.000 0.922 515 M CB 1.553 33.961 32.600 -0.321 0.000 1.600 515 M HN 0.739 nan 8.290 nan 0.000 0.433 516 G N 4.039 112.774 108.800 -0.108 0.000 2.630 516 G HA2 0.826 4.784 3.960 -0.004 0.000 0.296 516 G HA3 0.826 4.784 3.960 -0.004 0.000 0.296 516 G C -3.323 171.393 174.900 -0.308 0.000 1.285 516 G CA -1.223 43.566 45.100 -0.519 0.000 0.958 516 G HN 0.450 nan 8.290 nan 0.000 0.479 517 P HA 0.281 nan 4.420 nan 0.000 0.276 517 P C -0.161 177.008 177.300 -0.217 0.000 1.252 517 P CA -0.294 62.691 63.100 -0.192 0.000 0.802 517 P CB 2.489 34.145 31.700 -0.074 0.000 1.035 518 K N 0.774 120.955 120.400 -0.365 0.000 2.190 518 K HA 0.112 4.430 4.320 -0.004 0.000 0.202 518 K C 0.135 176.350 176.600 -0.642 0.000 1.045 518 K CA 1.306 57.264 56.287 -0.549 0.000 0.976 518 K CB -0.362 31.637 32.500 -0.836 0.000 0.849 518 K HN 0.408 nan 8.250 nan 0.000 0.468 519 Y N 0.633 120.826 120.300 -0.178 0.000 2.621 519 Y HA 0.314 4.861 4.550 -0.005 0.000 0.334 519 Y C 0.307 176.184 175.900 -0.038 0.000 1.074 519 Y CA -1.601 56.430 58.100 -0.114 0.000 1.149 519 Y CB 0.573 38.917 38.460 -0.193 0.000 1.302 519 Y HN 0.108 nan 8.280 nan 0.000 0.501 520 N N -0.577 118.251 118.700 0.213 0.000 2.418 520 N HA 0.080 4.817 4.740 -0.004 0.000 0.283 520 N C 0.624 176.238 175.510 0.173 0.000 1.267 520 N CA -0.260 52.903 53.050 0.189 0.000 0.975 520 N CB 0.064 38.652 38.487 0.169 0.000 1.167 520 N HN 0.769 nan 8.380 nan 0.000 0.581 521 E N -1.162 119.147 120.200 0.181 0.000 2.267 521 E HA -0.235 4.112 4.350 -0.004 0.000 0.197 521 E C 0.041 176.700 176.600 0.099 0.000 0.998 521 E CA 1.136 57.619 56.400 0.138 0.000 0.830 521 E CB -0.451 29.337 29.700 0.145 0.000 0.751 521 E HN 0.486 nan 8.360 nan 0.000 0.491 522 N N 0.370 119.148 118.700 0.130 0.000 2.336 522 N HA 0.067 4.805 4.740 -0.004 0.000 0.189 522 N C 0.869 176.429 175.510 0.083 0.000 1.113 522 N CA 0.850 53.987 53.050 0.145 0.000 0.858 522 N CB 1.220 39.846 38.487 0.232 0.000 0.970 522 N HN 0.447 nan 8.380 nan 0.000 0.471 523 G N 0.420 109.215 108.800 -0.009 0.000 2.141 523 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.242 523 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.242 523 G C -0.227 174.379 174.900 -0.491 0.000 0.982 523 G CA -0.296 44.617 45.100 -0.311 0.000 0.662 523 G HN 0.239 nan 8.290 nan 0.000 0.527 524 F N 0.533 120.473 119.950 -0.016 0.000 2.432 524 F HA 0.594 5.118 4.527 -0.005 0.000 0.329 524 F C -1.679 174.251 175.800 0.217 0.000 1.076 524 F CA -2.489 55.543 58.000 0.053 0.000 1.018 524 F CB 1.364 40.373 39.000 0.014 0.000 1.201 524 F HN -0.199 nan 8.300 nan 0.000 0.489 525 P HA -0.089 nan 4.420 nan 0.000 0.264 525 P C -0.286 177.099 177.300 0.142 0.000 1.173 525 P CA 0.322 63.560 63.100 0.229 0.000 0.761 525 P CB 0.385 32.180 31.700 0.157 0.000 0.794 526 I N 2.430 123.028 120.570 0.046 0.000 2.945 526 I HA 0.155 4.323 4.170 -0.004 0.000 0.292 526 I C 0.635 176.784 176.117 0.052 0.000 1.093 526 I CA 0.953 62.284 61.300 0.052 0.000 1.336 526 I CB 0.511 38.526 38.000 0.024 0.000 1.435 526 I HN 0.187 nan 8.210 nan 0.000 0.593 527 T N 5.634 120.230 114.554 0.071 0.000 2.881 527 T HA 0.360 4.707 4.350 -0.004 0.000 0.291 527 T C 1.132 175.904 174.700 0.120 0.000 0.990 527 T CA -0.473 61.667 62.100 0.066 0.000 0.976 527 T CB 0.839 69.736 68.868 0.049 0.000 0.970 527 T HN 0.412 nan 8.240 nan 0.000 0.438 528 L N 2.299 123.597 121.223 0.125 0.000 2.127 528 L HA -0.145 4.193 4.340 -0.004 0.000 0.211 528 L C 2.190 179.221 176.870 0.267 0.000 1.089 528 L CA 1.472 56.438 54.840 0.211 0.000 0.757 528 L CB -0.251 41.892 42.059 0.139 0.000 0.899 528 L HN 0.635 nan 8.230 nan 0.000 0.434 529 E N -0.008 120.299 120.200 0.178 0.000 2.150 529 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 529 E C 1.539 178.311 176.600 0.286 0.000 0.985 529 E CA 0.965 57.486 56.400 0.201 0.000 0.814 529 E CB -0.071 29.683 29.700 0.091 0.000 0.752 529 E HN 0.476 nan 8.360 nan 0.000 0.466 530 N N -0.128 118.677 118.700 0.174 0.000 2.227 530 N HA 0.023 4.761 4.740 -0.004 0.000 0.196 530 N C -0.048 175.425 175.510 -0.061 0.000 1.142 530 N CA 0.319 53.413 53.050 0.073 0.000 0.887 530 N CB 0.801 39.305 38.487 0.028 0.000 1.022 530 N HN 0.067 nan 8.380 nan 0.000 0.500 531 D N -0.079 120.333 120.400 0.020 0.000 2.479 531 D HA 0.048 4.686 4.640 -0.004 0.000 0.218 531 D C 1.575 177.935 176.300 0.101 0.000 1.177 531 D CA -0.308 53.676 54.000 -0.027 0.000 0.830 531 D CB -0.024 40.814 40.800 0.064 0.000 1.014 531 D HN 0.377 nan 8.370 nan 0.000 0.503 532 W N 1.598 123.044 121.300 0.243 0.000 2.364 532 W HA -0.150 4.507 4.660 -0.006 0.000 0.281 532 W C 1.267 177.980 176.519 0.323 0.000 1.219 532 W CA 0.524 58.053 57.345 0.307 0.000 1.220 532 W CB -0.844 28.756 29.460 0.233 0.000 1.127 532 W HN -0.039 nan 8.180 nan 0.000 0.556 533 M N 0.951 120.240 119.600 -0.519 0.000 2.561 533 M HA 0.193 4.670 4.480 -0.004 0.000 0.238 533 M C 0.552 176.764 176.300 -0.147 0.000 1.131 533 M CA 1.061 56.110 55.300 -0.417 0.000 1.046 533 M CB -0.935 31.092 32.600 -0.955 0.000 1.532 533 M HN -0.040 nan 8.290 nan 0.000 0.497 534 K N 0.724 121.077 120.400 -0.079 0.000 2.493 534 K HA 0.284 4.601 4.320 -0.004 0.000 0.207 534 K C -1.038 175.443 176.600 -0.197 0.000 1.033 534 K CA -0.178 56.038 56.287 -0.118 0.000 1.161 534 K CB 0.110 32.550 32.500 -0.099 0.000 0.873 534 K HN 0.160 nan 8.250 nan 0.000 0.491 535 F N 0.707 120.639 119.950 -0.031 0.000 2.404 535 F HA 0.244 4.768 4.527 -0.005 0.000 0.354 535 F C 0.128 176.098 175.800 0.284 0.000 1.122 535 F CA -1.300 56.704 58.000 0.006 0.000 1.080 535 F CB 0.543 39.147 39.000 -0.660 0.000 1.131 535 F HN -0.076 nan 8.300 nan 0.000 0.471 536 F N 3.916 124.003 119.950 0.229 0.000 2.420 536 F HA 0.251 4.775 4.527 -0.005 0.000 0.352 536 F C 0.415 176.316 175.800 0.169 0.000 1.108 536 F CA -0.987 57.074 58.000 0.102 0.000 1.162 536 F CB 0.488 39.495 39.000 0.012 0.000 1.118 536 F HN 0.493 nan 8.300 nan 0.000 0.510 537 E N 5.703 125.698 120.200 -0.342 0.000 2.289 537 E HA 0.177 4.525 4.350 -0.004 0.000 0.278 537 E C 0.076 176.173 176.600 -0.838 0.000 1.032 537 E CA -0.105 55.857 56.400 -0.730 0.000 0.854 537 E CB 0.808 30.194 29.700 -0.523 0.000 1.046 537 E HN 0.864 nan 8.360 nan 0.000 0.409 538 M N 2.221 121.407 119.600 -0.689 0.000 2.329 538 M HA 0.253 4.731 4.480 -0.004 0.000 0.281 538 M C -0.413 175.560 176.300 -0.545 0.000 1.088 538 M CA -0.133 54.872 55.300 -0.491 0.000 1.108 538 M CB 0.857 33.278 32.600 -0.299 0.000 1.657 538 M HN 0.358 nan 8.290 nan 0.000 0.579 539 D N -1.006 119.090 120.400 -0.506 0.000 2.655 539 D HA 0.412 5.049 4.640 -0.004 0.000 0.229 539 D C -2.292 174.041 176.300 0.055 0.000 1.229 539 D CA -0.027 53.841 54.000 -0.220 0.000 0.807 539 D CB 2.362 42.987 40.800 -0.292 0.000 1.514 539 D HN 0.021 nan 8.370 nan 0.000 0.444 540 W N 5.429 126.762 121.300 0.056 0.000 3.216 540 W HA 0.528 5.186 4.660 -0.003 0.000 0.335 540 W C -2.222 174.455 176.519 0.264 0.000 1.077 540 W CA -1.401 55.998 57.345 0.089 0.000 1.252 540 W CB 0.500 29.994 29.460 0.057 0.000 1.312 540 W HN 0.317 nan 8.180 nan 0.000 0.446 541 F N 2.340 122.490 119.950 0.333 0.000 2.688 541 F HA 0.661 5.186 4.527 -0.004 0.000 0.308 541 F C -0.356 175.486 175.800 0.069 0.000 1.117 541 F CA -1.018 57.056 58.000 0.122 0.000 0.976 541 F CB 0.563 39.621 39.000 0.096 0.000 1.291 541 F HN 0.169 nan 8.300 nan 0.000 0.439 542 T N -0.665 113.905 114.554 0.027 0.000 2.899 542 T HA 0.625 4.973 4.350 -0.004 0.000 0.284 542 T C -1.259 173.502 174.700 0.102 0.000 1.004 542 T CA -0.220 61.789 62.100 -0.152 0.000 1.043 542 T CB 1.317 69.899 68.868 -0.477 0.000 1.013 542 T HN 1.111 nan 8.240 nan 0.000 0.518 543 H N -0.572 118.453 119.070 -0.076 0.000 3.129 543 H HA 0.353 4.906 4.556 -0.004 0.000 0.342 543 H C -1.218 174.115 175.328 0.009 0.000 1.092 543 H CA -0.660 55.407 56.048 0.033 0.000 1.310 543 H CB 1.302 31.127 29.762 0.105 0.000 1.932 543 H HN 0.685 nan 8.280 nan 0.000 0.507 544 K N 4.953 125.175 120.400 -0.296 0.000 2.339 544 K HA 0.319 4.637 4.320 -0.004 0.000 0.286 544 K C -0.304 176.242 176.600 -0.090 0.000 1.050 544 K CA -0.175 56.026 56.287 -0.144 0.000 0.956 544 K CB 0.875 33.288 32.500 -0.145 0.000 0.990 544 K HN 0.403 nan 8.250 nan 0.000 0.475 545 I N 3.043 123.631 120.570 0.029 0.000 2.336 545 I HA 0.084 4.252 4.170 -0.004 0.000 0.292 545 I C 0.625 176.750 176.117 0.014 0.000 0.991 545 I CA -0.603 60.730 61.300 0.054 0.000 1.227 545 I CB 1.600 39.620 38.000 0.032 0.000 1.366 545 I HN 0.650 nan 8.210 nan 0.000 0.466 546 T N 3.713 118.277 114.554 0.017 0.000 2.882 546 T HA 0.454 4.801 4.350 -0.004 0.000 0.287 546 T C -2.569 172.130 174.700 -0.002 0.000 0.992 546 T CA -2.216 59.887 62.100 0.006 0.000 1.076 546 T CB 1.321 70.195 68.868 0.010 0.000 0.961 546 T HN 0.173 nan 8.240 nan 0.000 0.490 547 P HA 0.391 nan 4.420 nan 0.000 0.265 547 P C 0.974 178.271 177.300 -0.007 0.000 1.187 547 P CA 1.356 64.449 63.100 -0.011 0.000 0.766 547 P CB 0.139 31.835 31.700 -0.007 0.000 0.820 548 G N 1.847 110.641 108.800 -0.011 0.000 2.464 548 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.216 548 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.216 548 G C -0.831 174.067 174.900 -0.004 0.000 1.186 548 G CA -0.504 44.592 45.100 -0.005 0.000 1.010 548 G HN 0.654 nan 8.290 nan 0.000 0.585 549 Q N 1.179 120.980 119.800 0.003 0.000 2.279 549 Q HA 0.652 4.990 4.340 -0.004 0.000 0.256 549 Q C -0.339 175.670 176.000 0.015 0.000 0.937 549 Q CA -0.135 55.671 55.803 0.005 0.000 0.933 549 Q CB 0.686 29.427 28.738 0.006 0.000 1.189 549 Q HN 0.610 nan 8.270 nan 0.000 0.417 550 N N 1.551 120.261 118.700 0.016 0.000 2.272 550 N HA 0.656 5.393 4.740 -0.004 0.000 0.305 550 N C -1.577 173.948 175.510 0.025 0.000 1.103 550 N CA -0.630 52.444 53.050 0.040 0.000 0.791 550 N CB 2.352 40.876 38.487 0.062 0.000 1.356 550 N HN 0.448 nan 8.380 nan 0.000 0.486 551 T N 1.154 115.731 114.554 0.039 0.000 3.011 551 T HA 0.521 4.869 4.350 -0.004 0.000 0.303 551 T C -0.684 174.025 174.700 0.016 0.000 0.997 551 T CA -0.369 61.741 62.100 0.017 0.000 1.007 551 T CB 0.397 69.276 68.868 0.018 0.000 1.017 551 T HN 0.259 nan 8.240 nan 0.000 0.443 552 I N 2.660 123.218 120.570 -0.020 0.000 2.474 552 I HA 0.617 4.785 4.170 -0.004 0.000 0.294 552 I C -0.580 175.544 176.117 0.012 0.000 1.005 552 I CA -1.249 60.025 61.300 -0.044 0.000 1.113 552 I CB 2.118 40.035 38.000 -0.139 0.000 1.289 552 I HN 0.234 nan 8.210 nan 0.000 0.436 553 V N 6.116 126.037 119.914 0.012 0.000 2.376 553 V HA 0.470 4.587 4.120 -0.004 0.000 0.287 553 V C -0.165 175.931 176.094 0.003 0.000 1.015 553 V CA -0.671 61.644 62.300 0.024 0.000 0.834 553 V CB 1.561 33.394 31.823 0.015 0.000 1.001 553 V HN 0.574 nan 8.190 nan 0.000 0.428 554 R N 3.673 124.203 120.500 0.050 0.000 2.343 554 R HA 0.408 4.745 4.340 -0.004 0.000 0.320 554 R C -0.342 175.974 176.300 0.028 0.000 0.956 554 R CA -0.332 55.790 56.100 0.037 0.000 0.836 554 R CB 1.614 32.019 30.300 0.175 0.000 1.151 554 R HN 0.761 nan 8.270 nan 0.000 0.450 555 N N 0.305 118.934 118.700 -0.119 0.000 2.498 555 N HA -0.013 4.725 4.740 -0.004 0.000 0.287 555 N C 0.899 175.996 175.510 -0.690 0.000 1.097 555 N CA 0.025 52.904 53.050 -0.286 0.000 0.973 555 N CB 1.198 39.556 38.487 -0.216 0.000 1.153 555 N HN 0.527 nan 8.380 nan 0.000 0.472 556 S N 2.513 117.521 115.700 -1.154 0.000 2.419 556 S HA -0.203 4.265 4.470 -0.004 0.000 0.235 556 S C 1.371 175.319 174.600 -1.086 0.000 1.019 556 S CA 1.151 58.166 58.200 -1.974 0.000 0.982 556 S CB -0.286 61.779 63.200 -1.892 0.000 0.789 556 S HN 0.721 nan 8.310 nan 0.000 0.490 557 N N 1.256 119.611 118.700 -0.575 0.000 2.512 557 N HA 0.003 4.741 4.740 -0.004 0.000 0.183 557 N C 1.264 176.691 175.510 -0.138 0.000 1.073 557 N CA 0.630 53.525 53.050 -0.258 0.000 0.911 557 N CB -0.106 38.287 38.487 -0.157 0.000 0.964 557 N HN 0.371 nan 8.380 nan 0.000 0.447 558 E N -0.966 119.109 120.200 -0.208 0.000 2.472 558 E HA 0.143 4.490 4.350 -0.004 0.000 0.196 558 E C -0.619 176.079 176.600 0.164 0.000 1.033 558 E CA -0.132 56.246 56.400 -0.036 0.000 0.886 558 E CB 0.011 29.660 29.700 -0.086 0.000 0.944 558 E HN 0.171 nan 8.360 nan 0.000 0.492 559 F N 1.076 121.060 119.950 0.056 0.000 2.571 559 F HA -0.053 4.472 4.527 -0.004 0.000 0.384 559 F C 1.858 177.700 175.800 0.070 0.000 1.058 559 F CA -0.756 57.307 58.000 0.104 0.000 1.200 559 F CB -0.008 39.157 39.000 0.275 0.000 1.077 559 F HN -0.143 nan 8.300 nan 0.000 0.558 560 V N 2.689 122.710 119.914 0.180 0.000 3.078 560 V HA -0.187 3.930 4.120 -0.004 0.000 0.265 560 V C 1.745 177.684 176.094 -0.257 0.000 1.122 560 V CA 1.250 63.598 62.300 0.081 0.000 1.141 560 V CB -0.674 31.224 31.823 0.124 0.000 0.735 560 V HN 0.649 nan 8.190 nan 0.000 0.498 561 I N -0.433 119.758 120.570 -0.633 0.000 2.761 561 I HA 0.174 4.341 4.170 -0.004 0.000 0.261 561 I C 0.946 176.359 176.117 -1.174 0.000 1.198 561 I CA 0.779 61.278 61.300 -1.335 0.000 1.482 561 I CB -0.996 36.011 38.000 -1.654 0.000 1.100 561 I HN 0.319 nan 8.210 nan 0.000 0.445 562 F N 1.435 121.385 119.950 -0.001 0.000 2.523 562 F HA 0.468 4.993 4.527 -0.004 0.000 0.329 562 F C 0.625 176.610 175.800 0.308 0.000 1.061 562 F CA -1.014 57.078 58.000 0.153 0.000 0.967 562 F CB 1.067 40.144 39.000 0.129 0.000 1.218 562 F HN -0.186 nan 8.300 nan 0.000 0.480 563 K N -0.322 120.362 120.400 0.473 0.000 2.306 563 K HA 0.548 4.865 4.320 -0.004 0.000 0.236 563 K C -0.858 175.904 176.600 0.269 0.000 1.013 563 K CA -0.994 55.492 56.287 0.332 0.000 0.857 563 K CB 1.527 34.168 32.500 0.234 0.000 1.214 563 K HN 0.348 nan 8.250 nan 0.000 0.449 564 E N 1.136 121.470 120.200 0.224 0.000 2.369 564 E HA 0.099 4.446 4.350 -0.004 0.000 0.255 564 E C -0.478 176.250 176.600 0.212 0.000 1.172 564 E CA -0.250 56.282 56.400 0.220 0.000 0.932 564 E CB 0.520 30.346 29.700 0.210 0.000 1.040 564 E HN 0.523 nan 8.360 nan 0.000 0.454 565 D N 0.244 120.781 120.400 0.227 0.000 2.357 565 D HA 0.099 4.737 4.640 -0.004 0.000 0.242 565 D C -0.129 176.339 176.300 0.281 0.000 1.153 565 D CA 0.130 54.281 54.000 0.252 0.000 0.918 565 D CB 0.703 41.688 40.800 0.308 0.000 1.181 565 D HN 0.092 nan 8.370 nan 0.000 0.435 566 S N 0.116 116.014 115.700 0.330 0.000 2.603 566 S HA 0.311 4.779 4.470 -0.004 0.000 0.268 566 S C 0.316 175.082 174.600 0.277 0.000 1.317 566 S CA -0.613 57.745 58.200 0.264 0.000 1.012 566 S CB 0.576 63.913 63.200 0.227 0.000 0.926 566 S HN 0.198 nan 8.310 nan 0.000 0.539 567 L N 3.589 124.912 121.223 0.167 0.000 2.322 567 L HA 0.442 4.779 4.340 -0.004 0.000 0.279 567 L C -1.977 174.955 176.870 0.103 0.000 1.036 567 L CA -2.309 52.610 54.840 0.133 0.000 0.807 567 L CB 1.116 43.224 42.059 0.081 0.000 1.226 567 L HN 0.400 nan 8.230 nan 0.000 0.433 568 P HA 0.031 nan 4.420 nan 0.000 0.267 568 P C 0.339 177.666 177.300 0.044 0.000 1.200 568 P CA -0.070 63.091 63.100 0.101 0.000 0.772 568 P CB 0.942 32.708 31.700 0.110 0.000 0.855 569 S N 1.441 117.157 115.700 0.026 0.000 2.407 569 S HA -0.179 4.288 4.470 -0.004 0.000 0.235 569 S C 1.906 176.511 174.600 0.008 0.000 1.036 569 S CA 2.246 60.425 58.200 -0.035 0.000 1.013 569 S CB -1.058 62.146 63.200 0.006 0.000 0.820 569 S HN 0.794 nan 8.310 nan 0.000 0.476 570 T N 0.479 115.055 114.554 0.037 0.000 2.746 570 T HA -0.072 4.276 4.350 -0.004 0.000 0.267 570 T C 1.503 176.260 174.700 0.096 0.000 1.039 570 T CA 1.099 63.226 62.100 0.046 0.000 1.142 570 T CB -0.307 68.522 68.868 -0.065 0.000 0.866 570 T HN 0.209 nan 8.240 nan 0.000 0.444 571 E N 0.906 121.139 120.200 0.055 0.000 2.208 571 E HA 0.103 4.450 4.350 -0.004 0.000 0.193 571 E C 2.083 178.706 176.600 0.038 0.000 0.988 571 E CA 0.266 56.696 56.400 0.049 0.000 0.828 571 E CB -0.479 29.245 29.700 0.039 0.000 0.763 571 E HN 0.360 nan 8.360 nan 0.000 0.478 572 L N -0.057 121.161 121.223 -0.008 0.000 2.083 572 L HA -0.165 4.172 4.340 -0.004 0.000 0.209 572 L C 1.979 178.812 176.870 -0.061 0.000 1.083 572 L CA 1.441 56.236 54.840 -0.076 0.000 0.752 572 L CB -0.709 41.235 42.059 -0.193 0.000 0.899 572 L HN 0.117 nan 8.230 nan 0.000 0.433 573 Y N 0.005 120.309 120.300 0.007 0.000 2.145 573 Y HA -0.241 4.306 4.550 -0.004 0.000 0.286 573 Y C 2.435 178.344 175.900 0.014 0.000 1.145 573 Y CA 1.471 59.578 58.100 0.012 0.000 1.148 573 Y CB -0.477 37.984 38.460 0.001 0.000 0.981 573 Y HN 0.139 nan 8.280 nan 0.000 0.507 574 K N -0.569 119.936 120.400 0.176 0.000 2.063 574 K HA -0.209 4.109 4.320 -0.004 0.000 0.208 574 K C 1.947 178.591 176.600 0.073 0.000 1.048 574 K CA 1.548 57.895 56.287 0.100 0.000 0.928 574 K CB -0.560 31.982 32.500 0.069 0.000 0.713 574 K HN 0.159 nan 8.250 nan 0.000 0.442 575 L N 1.243 122.502 121.223 0.061 0.000 2.141 575 L HA -0.089 4.248 4.340 -0.004 0.000 0.209 575 L C 1.921 178.818 176.870 0.046 0.000 1.094 575 L CA 1.318 56.182 54.840 0.041 0.000 0.763 575 L CB -0.229 41.847 42.059 0.028 0.000 0.908 575 L HN 0.163 nan 8.230 nan 0.000 0.437 576 L N -1.308 119.955 121.223 0.066 0.000 2.093 576 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 576 L C 2.395 179.311 176.870 0.076 0.000 1.085 576 L CA 0.784 55.671 54.840 0.079 0.000 0.755 576 L CB -0.363 41.757 42.059 0.103 0.000 0.904 576 L HN 0.204 nan 8.230 nan 0.000 0.435 577 E N 0.682 120.930 120.200 0.079 0.000 2.171 577 E HA -0.224 4.124 4.350 -0.004 0.000 0.197 577 E C 1.617 178.241 176.600 0.040 0.000 0.997 577 E CA 1.307 57.743 56.400 0.060 0.000 0.810 577 E CB 0.006 29.739 29.700 0.056 0.000 0.738 577 E HN 0.360 nan 8.360 nan 0.000 0.467 578 K N -1.435 118.986 120.400 0.034 0.000 2.387 578 K HA 0.246 4.563 4.320 -0.004 0.000 0.198 578 K C 0.656 177.264 176.600 0.013 0.000 1.022 578 K CA 0.447 56.745 56.287 0.019 0.000 1.128 578 K CB 0.750 33.258 32.500 0.014 0.000 0.853 578 K HN 0.153 nan 8.250 nan 0.000 0.523 579 G N 2.336 111.149 108.800 0.023 0.000 2.246 579 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.273 579 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.273 579 G C -0.493 174.398 174.900 -0.015 0.000 1.055 579 G CA 0.326 45.433 45.100 0.012 0.000 0.851 579 G HN 0.283 nan 8.290 nan 0.000 0.500 580 K N -1.158 119.239 120.400 -0.004 0.000 2.443 580 K HA 0.807 5.124 4.320 -0.004 0.000 0.251 580 K C -0.096 176.498 176.600 -0.009 0.000 0.972 580 K CA -0.619 55.655 56.287 -0.022 0.000 0.833 580 K CB 3.167 35.662 32.500 -0.009 0.000 1.317 580 K HN 0.722 nan 8.250 nan 0.000 0.441 581 V N -1.730 118.169 119.914 -0.026 0.000 3.049 581 V HA 0.559 4.677 4.120 -0.004 0.000 0.309 581 V C -2.970 173.130 176.094 0.009 0.000 1.148 581 V CA -2.885 59.412 62.300 -0.005 0.000 0.990 581 V CB 1.803 33.617 31.823 -0.016 0.000 1.039 581 V HN 0.507 nan 8.190 nan 0.000 0.430 582 P HA 0.231 nan 4.420 nan 0.000 0.271 582 P C 0.128 177.462 177.300 0.056 0.000 1.216 582 P CA 0.076 63.205 63.100 0.049 0.000 0.771 582 P CB 0.392 32.117 31.700 0.042 0.000 0.864 583 F N 3.566 123.490 119.950 -0.043 0.000 2.051 583 F HA -0.234 4.290 4.527 -0.004 0.000 0.296 583 F C 1.783 177.547 175.800 -0.060 0.000 1.122 583 F CA 1.981 59.948 58.000 -0.055 0.000 1.201 583 F CB -0.411 38.564 39.000 -0.042 0.000 0.978 583 F HN 0.282 nan 8.300 nan 0.000 0.472 584 D N 0.075 120.479 120.400 0.007 0.000 2.104 584 D HA -0.236 4.402 4.640 -0.004 0.000 0.194 584 D C 2.422 178.614 176.300 -0.180 0.000 0.994 584 D CA 1.682 55.611 54.000 -0.119 0.000 0.830 584 D CB -0.488 40.344 40.800 0.055 0.000 0.959 584 D HN 0.334 nan 8.370 nan 0.000 0.452 585 M N 0.072 119.627 119.600 -0.075 0.000 2.346 585 M HA -0.152 4.325 4.480 -0.004 0.000 0.263 585 M C 2.163 178.406 176.300 -0.096 0.000 1.064 585 M CA 0.797 56.062 55.300 -0.059 0.000 1.083 585 M CB 0.049 32.641 32.600 -0.014 0.000 1.399 585 M HN -0.082 nan 8.290 nan 0.000 0.435 586 S N 0.263 115.859 115.700 -0.173 0.000 2.412 586 S HA -0.049 4.419 4.470 -0.004 0.000 0.223 586 S C 1.339 175.787 174.600 -0.255 0.000 1.048 586 S CA 0.795 58.876 58.200 -0.198 0.000 0.954 586 S CB 0.120 63.179 63.200 -0.234 0.000 0.840 586 S HN 0.598 nan 8.310 nan 0.000 0.503 587 E N -0.596 119.338 120.200 -0.443 0.000 2.562 587 E HA 0.225 4.572 4.350 -0.004 0.000 0.214 587 E C -0.613 175.641 176.600 -0.577 0.000 0.979 587 E CA -0.016 56.109 56.400 -0.459 0.000 1.002 587 E CB 0.435 29.821 29.700 -0.523 0.000 1.048 587 E HN 0.282 nan 8.360 nan 0.000 0.488 588 D N 0.545 120.550 120.400 -0.658 0.000 2.740 588 D HA 0.074 4.712 4.640 -0.004 0.000 0.301 588 D C 0.731 176.584 176.300 -0.745 0.000 1.408 588 D CA -0.340 53.033 54.000 -1.046 0.000 0.808 588 D CB -0.115 40.017 40.800 -1.112 0.000 1.128 588 D HN 0.166 nan 8.370 nan 0.000 0.465 589 F N 0.211 119.870 119.950 -0.487 0.000 2.250 589 F HA 0.056 4.581 4.527 -0.004 0.000 0.301 589 F C 1.895 177.402 175.800 -0.487 0.000 1.077 589 F CA 1.051 58.713 58.000 -0.563 0.000 1.348 589 F CB -0.912 37.613 39.000 -0.792 0.000 1.040 589 F HN -0.017 nan 8.300 nan 0.000 0.509 590 G N -0.921 107.444 108.800 -0.726 0.000 2.813 590 G HA2 0.007 3.964 3.960 -0.004 0.000 0.209 590 G HA3 0.007 3.964 3.960 -0.004 0.000 0.209 590 G C 0.402 175.611 174.900 0.514 0.000 1.150 590 G CA -0.394 44.695 45.100 -0.018 0.000 0.785 590 G HN 0.458 nan 8.290 nan 0.000 0.535 591 Y N -0.306 120.095 120.300 0.168 0.000 2.357 591 Y HA 0.155 4.703 4.550 -0.004 0.000 0.340 591 Y C 0.761 176.804 175.900 0.239 0.000 1.260 591 Y CA -1.253 56.999 58.100 0.252 0.000 1.425 591 Y CB 0.984 39.522 38.460 0.130 0.000 1.326 591 Y HN -0.123 nan 8.280 nan 0.000 0.580 592 L N 4.954 126.262 121.223 0.143 0.000 2.367 592 L HA 0.235 4.573 4.340 -0.004 0.000 0.275 592 L C -2.450 174.558 176.870 0.231 0.000 1.129 592 L CA -1.612 53.110 54.840 -0.197 0.000 0.839 592 L CB 0.693 42.560 42.059 -0.320 0.000 1.133 592 L HN 0.367 nan 8.230 nan 0.000 0.453 593 P HA -0.007 nan 4.420 nan 0.000 0.261 593 P C 0.148 177.563 177.300 0.192 0.000 1.183 593 P CA 0.188 63.413 63.100 0.209 0.000 0.761 593 P CB 0.303 32.090 31.700 0.144 0.000 0.785 594 K N 5.369 125.900 120.400 0.219 0.000 2.281 594 K HA -0.203 4.114 4.320 -0.004 0.000 0.203 594 K C 1.439 178.062 176.600 0.038 0.000 1.046 594 K CA 1.253 57.579 56.287 0.065 0.000 0.938 594 K CB -0.354 32.246 32.500 0.168 0.000 0.737 594 K HN 0.334 nan 8.250 nan 0.000 0.458 595 R N 1.123 121.675 120.500 0.085 0.000 2.285 595 R HA -0.008 4.330 4.340 -0.004 0.000 0.213 595 R C 1.311 177.641 176.300 0.050 0.000 1.068 595 R CA 1.000 57.158 56.100 0.097 0.000 1.004 595 R CB -0.341 29.977 30.300 0.029 0.000 0.873 595 R HN 0.247 nan 8.270 nan 0.000 0.467 596 L N 1.296 122.515 121.223 -0.005 0.000 2.769 596 L HA 0.310 4.648 4.340 -0.004 0.000 0.240 596 L C 1.811 178.611 176.870 -0.115 0.000 1.163 596 L CA -0.324 54.515 54.840 -0.002 0.000 0.962 596 L CB 0.192 42.315 42.059 0.107 0.000 1.258 596 L HN 0.275 nan 8.230 nan 0.000 0.513 597 M N -1.035 118.353 119.600 -0.354 0.000 2.549 597 M HA 0.038 4.516 4.480 -0.004 0.000 0.260 597 M C -0.211 175.928 176.300 -0.268 0.000 1.076 597 M CA 1.466 56.478 55.300 -0.480 0.000 1.090 597 M CB 0.244 32.157 32.600 -1.144 0.000 1.418 597 M HN 0.063 nan 8.290 nan 0.000 0.486 598 L N 2.249 123.274 121.223 -0.329 0.000 2.385 598 L HA 0.636 4.974 4.340 -0.004 0.000 0.273 598 L C -2.377 174.341 176.870 -0.252 0.000 0.990 598 L CA -2.251 52.421 54.840 -0.280 0.000 0.821 598 L CB 2.013 43.898 42.059 -0.290 0.000 1.279 598 L HN -0.035 nan 8.230 nan 0.000 0.412 599 P HA 0.105 nan 4.420 nan 0.000 0.275 599 P C -0.556 176.619 177.300 -0.209 0.000 1.228 599 P CA -0.668 62.250 63.100 -0.302 0.000 0.786 599 P CB 0.707 32.196 31.700 -0.352 0.000 0.927 600 R N 1.841 122.231 120.500 -0.183 0.000 2.485 600 R HA 0.135 4.472 4.340 -0.004 0.000 0.304 600 R C 0.903 177.102 176.300 -0.169 0.000 0.934 600 R CA 0.409 56.355 56.100 -0.256 0.000 1.102 600 R CB -0.303 29.706 30.300 -0.484 0.000 0.906 600 R HN 0.668 nan 8.270 nan 0.000 0.407 601 G N 2.214 110.990 108.800 -0.040 0.000 2.489 601 G HA2 0.246 4.203 3.960 -0.004 0.000 0.271 601 G HA3 0.246 4.203 3.960 -0.004 0.000 0.271 601 G C -0.569 174.405 174.900 0.123 0.000 1.427 601 G CA 0.028 45.169 45.100 0.068 0.000 1.057 601 G HN 0.728 nan 8.290 nan 0.000 0.532 602 T N -3.340 111.309 114.554 0.157 0.000 2.906 602 T HA 0.419 4.766 4.350 -0.004 0.000 0.295 602 T C 0.921 175.711 174.700 0.150 0.000 1.075 602 T CA -0.681 61.511 62.100 0.154 0.000 1.005 602 T CB 2.388 71.308 68.868 0.088 0.000 1.136 602 T HN 0.470 nan 8.240 nan 0.000 0.498 603 K N 0.937 121.406 120.400 0.116 0.000 2.074 603 K HA -0.089 4.229 4.320 -0.004 0.000 0.209 603 K C 2.023 178.714 176.600 0.153 0.000 1.048 603 K CA 1.896 58.264 56.287 0.135 0.000 0.926 603 K CB -0.851 31.677 32.500 0.046 0.000 0.713 603 K HN 0.826 nan 8.250 nan 0.000 0.444 604 G N -0.464 108.371 108.800 0.058 0.000 2.985 604 G HA2 0.222 4.179 3.960 -0.004 0.000 0.209 604 G HA3 0.222 4.179 3.960 -0.004 0.000 0.209 604 G C 0.131 174.958 174.900 -0.121 0.000 1.165 604 G CA 0.305 45.428 45.100 0.039 0.000 0.776 604 G HN 0.541 nan 8.290 nan 0.000 0.541 605 G N -0.593 108.030 108.800 -0.295 0.000 3.439 605 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.684 605 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.684 605 G C -0.592 174.095 174.900 -0.355 0.000 1.005 605 G CA -0.574 44.069 45.100 -0.762 0.000 0.837 605 G HN 0.494 nan 8.290 nan 0.000 0.470 606 F N 5.984 125.749 119.950 -0.309 0.000 2.404 606 F HA 0.661 5.186 4.527 -0.003 0.000 0.345 606 F C -1.382 174.270 175.800 -0.246 0.000 1.110 606 F CA -2.193 55.663 58.000 -0.239 0.000 1.130 606 F CB 1.716 40.609 39.000 -0.178 0.000 1.129 606 F HN 0.379 nan 8.300 nan 0.000 0.500 607 P HA 0.188 nan 4.420 nan 0.000 0.276 607 P C -1.317 175.612 177.300 -0.618 0.000 1.235 607 P CA 0.438 63.222 63.100 -0.527 0.000 0.772 607 P CB 0.776 32.202 31.700 -0.458 0.000 0.871 608 F N 0.378 120.228 119.950 -0.168 0.000 2.745 608 F HA 0.434 4.959 4.527 -0.003 0.000 0.316 608 F C -0.149 175.613 175.800 -0.063 0.000 1.155 608 F CA -0.404 57.494 58.000 -0.169 0.000 0.937 608 F CB 2.062 40.963 39.000 -0.165 0.000 1.361 608 F HN 0.322 nan 8.300 nan 0.000 0.472 609 Q N 0.828 120.778 119.800 0.250 0.000 2.315 609 Q HA 0.586 4.924 4.340 -0.004 0.000 0.273 609 Q C -2.212 174.051 176.000 0.438 0.000 1.053 609 Q CA -0.700 55.291 55.803 0.314 0.000 0.817 609 Q CB 2.600 31.479 28.738 0.236 0.000 1.326 609 Q HN 0.404 nan 8.270 nan 0.000 0.423 610 F N 1.145 121.209 119.950 0.190 0.000 2.399 610 F HA 0.684 5.209 4.527 -0.005 0.000 0.328 610 F C -0.106 175.819 175.800 0.208 0.000 1.084 610 F CA -0.966 57.162 58.000 0.214 0.000 1.053 610 F CB 2.072 41.197 39.000 0.207 0.000 1.209 610 F HN 0.447 nan 8.300 nan 0.000 0.502 611 V N 4.457 124.544 119.914 0.288 0.000 2.668 611 V HA 0.725 4.843 4.120 -0.004 0.000 0.304 611 V C -1.698 174.531 176.094 0.224 0.000 1.071 611 V CA -0.747 61.590 62.300 0.062 0.000 0.894 611 V CB 1.919 33.477 31.823 -0.441 0.000 1.008 611 V HN 0.651 nan 8.190 nan 0.000 0.425 612 V N 4.450 124.511 119.914 0.245 0.000 2.459 612 V HA 0.772 4.890 4.120 -0.004 0.000 0.295 612 V C -0.842 175.438 176.094 0.310 0.000 1.029 612 V CA -0.610 61.858 62.300 0.280 0.000 0.874 612 V CB 1.344 33.309 31.823 0.237 0.000 0.985 612 V HN 0.962 nan 8.190 nan 0.000 0.438 613 F N 4.599 124.640 119.950 0.151 0.000 2.529 613 F HA 0.789 5.314 4.527 -0.004 0.000 0.320 613 F C -0.835 175.066 175.800 0.168 0.000 1.118 613 F CA -0.865 57.214 58.000 0.131 0.000 0.915 613 F CB 2.091 41.127 39.000 0.060 0.000 1.161 613 F HN 0.684 nan 8.300 nan 0.000 0.445 614 V N 8.513 128.153 119.914 -0.457 0.000 2.531 614 V HA 0.636 4.754 4.120 -0.004 0.000 0.301 614 V C -1.852 174.064 176.094 -0.298 0.000 1.034 614 V CA -0.378 61.744 62.300 -0.297 0.000 0.865 614 V CB 1.478 33.270 31.823 -0.053 0.000 0.995 614 V HN 0.787 nan 8.190 nan 0.000 0.424 615 Y N 4.315 124.386 120.300 -0.381 0.000 2.605 615 Y HA 0.887 5.435 4.550 -0.004 0.000 0.343 615 Y C -2.991 172.511 175.900 -0.664 0.000 1.036 615 Y CA -3.569 54.191 58.100 -0.566 0.000 1.065 615 Y CB 1.322 39.582 38.460 -0.333 0.000 1.288 615 Y HN 0.390 nan 8.280 nan 0.000 0.481 616 P HA -0.015 nan 4.420 nan 0.000 0.263 616 P C -0.925 176.304 177.300 -0.118 0.000 1.195 616 P CA 0.463 63.185 63.100 -0.629 0.000 0.762 616 P CB 0.004 31.368 31.700 -0.561 0.000 0.799 617 F N 5.092 124.947 119.950 -0.157 0.000 2.467 617 F HA 0.172 4.697 4.527 -0.004 0.000 0.362 617 F C 0.999 176.791 175.800 -0.013 0.000 1.090 617 F CA 0.167 58.123 58.000 -0.074 0.000 1.202 617 F CB 0.393 39.364 39.000 -0.048 0.000 1.113 617 F HN 0.510 nan 8.300 nan 0.000 0.541 618 E N 1.620 121.419 120.200 -0.668 0.000 4.069 618 E HA 0.187 4.535 4.350 -0.004 0.000 0.186 618 E C -0.648 175.615 176.600 -0.562 0.000 1.219 618 E CA -0.768 55.283 56.400 -0.582 0.000 0.751 618 E CB 0.218 29.774 29.700 -0.241 0.000 2.924 618 E HN 0.380 nan 8.360 nan 0.000 0.552 619 S N -0.143 115.399 115.700 -0.263 0.000 2.533 619 S HA 0.209 4.676 4.470 -0.004 0.000 0.282 619 S C -0.330 174.220 174.600 -0.084 0.000 1.304 619 S CA 0.325 58.431 58.200 -0.157 0.000 1.063 619 S CB 0.234 63.381 63.200 -0.088 0.000 0.881 619 S HN 0.423 nan 8.310 nan 0.000 0.493 620 T N 3.531 118.056 114.554 -0.049 0.000 3.604 620 T HA 0.100 4.447 4.350 -0.004 0.000 0.305 620 T C 1.319 176.032 174.700 0.021 0.000 0.978 620 T CA -0.194 61.922 62.100 0.028 0.000 0.999 620 T CB 0.238 69.153 68.868 0.079 0.000 1.204 620 T HN 0.654 nan 8.240 nan 0.000 0.476 621 T N 1.376 115.932 114.554 0.004 0.000 2.867 621 T HA 0.035 4.382 4.350 -0.004 0.000 0.268 621 T C 1.113 175.824 174.700 0.019 0.000 1.057 621 T CA 1.084 63.189 62.100 0.008 0.000 1.136 621 T CB -0.034 68.833 68.868 -0.002 0.000 0.874 621 T HN 0.270 nan 8.240 nan 0.000 0.466 622 K N 2.415 122.831 120.400 0.027 0.000 2.981 622 K HA 0.201 4.518 4.320 -0.004 0.000 0.213 622 K C -0.027 176.601 176.600 0.046 0.000 1.154 622 K CA -0.496 55.812 56.287 0.035 0.000 1.111 622 K CB 0.230 32.752 32.500 0.036 0.000 0.975 622 K HN 0.488 nan 8.250 nan 0.000 0.462 623 N N 0.457 119.184 118.700 0.045 0.000 2.399 623 N HA 0.014 4.751 4.740 -0.004 0.000 0.250 623 N C 0.094 175.626 175.510 0.036 0.000 1.272 623 N CA 0.004 53.080 53.050 0.044 0.000 0.928 623 N CB 0.861 39.366 38.487 0.029 0.000 1.158 623 N HN 0.068 nan 8.380 nan 0.000 0.463 624 L N 0.694 121.929 121.223 0.019 0.000 3.100 624 L HA 0.176 4.514 4.340 -0.004 0.000 0.259 624 L C 1.106 177.985 176.870 0.016 0.000 1.316 624 L CA -0.297 54.563 54.840 0.033 0.000 0.992 624 L CB 0.037 42.117 42.059 0.034 0.000 1.390 624 L HN 0.584 nan 8.230 nan 0.000 0.550 625 T N 0.292 114.850 114.554 0.008 0.000 2.867 625 T HA -0.062 4.286 4.350 -0.004 0.000 0.268 625 T C -0.518 174.226 174.700 0.073 0.000 1.057 625 T CA 1.258 63.358 62.100 0.002 0.000 1.136 625 T CB -0.450 68.422 68.868 0.006 0.000 0.874 625 T HN 0.270 nan 8.240 nan 0.000 0.466 626 P HA -0.061 nan 4.420 nan 0.000 0.218 626 P C 0.828 178.367 177.300 0.400 0.000 1.148 626 P CA 0.900 64.135 63.100 0.224 0.000 0.822 626 P CB 0.006 31.844 31.700 0.230 0.000 0.784 627 Y N -0.249 120.135 120.300 0.140 0.000 2.170 627 Y HA 0.077 4.624 4.550 -0.004 0.000 0.280 627 Y C 0.588 176.451 175.900 -0.061 0.000 1.097 627 Y CA 0.624 58.679 58.100 -0.075 0.000 1.087 627 Y CB 0.432 38.687 38.460 -0.341 0.000 1.016 627 Y HN -0.257 nan 8.280 nan 0.000 0.485 628 E N 1.253 121.321 120.200 -0.220 0.000 2.165 628 E HA 0.149 4.496 4.350 -0.004 0.000 0.266 628 E C 0.323 176.736 176.600 -0.312 0.000 0.889 628 E CA -0.443 55.748 56.400 -0.348 0.000 0.756 628 E CB 1.913 31.224 29.700 -0.649 0.000 1.131 628 E HN 0.308 nan 8.360 nan 0.000 0.411 629 K N 1.762 122.119 120.400 -0.072 0.000 2.059 629 K HA -0.157 4.161 4.320 -0.004 0.000 0.212 629 K C 1.805 178.353 176.600 -0.086 0.000 1.050 629 K CA 1.510 57.797 56.287 -0.000 0.000 0.927 629 K CB -0.511 32.077 32.500 0.147 0.000 0.714 629 K HN 0.544 nan 8.250 nan 0.000 0.447 630 F N 0.174 120.120 119.950 -0.007 0.000 2.546 630 F HA 0.066 4.590 4.527 -0.004 0.000 0.298 630 F C 1.060 176.501 175.800 -0.599 0.000 1.120 630 F CA 0.094 57.955 58.000 -0.233 0.000 1.456 630 F CB -0.874 38.030 39.000 -0.159 0.000 1.088 630 F HN -0.195 nan 8.300 nan 0.000 0.572 631 M N 2.579 121.777 119.600 -0.669 0.000 3.586 631 M HA 0.212 4.689 4.480 -0.004 0.000 0.225 631 M C -0.161 175.911 176.300 -0.381 0.000 1.428 631 M CA -0.286 54.709 55.300 -0.507 0.000 1.613 631 M CB -0.227 32.212 32.600 -0.269 0.000 1.063 631 M HN 0.253 nan 8.290 nan 0.000 0.593 632 I N -2.630 117.589 120.570 -0.586 0.000 3.874 632 I HA 0.435 4.603 4.170 -0.004 0.000 0.331 632 I C -0.292 175.834 176.117 0.016 0.000 1.489 632 I CA -0.077 61.084 61.300 -0.230 0.000 1.187 632 I CB -0.521 37.345 38.000 -0.222 0.000 1.150 632 I HN 0.153 nan 8.210 nan 0.000 0.412 633 D N 0.074 120.574 120.400 0.167 0.000 2.566 633 D HA 0.306 4.944 4.640 -0.004 0.000 0.254 633 D C -0.025 176.419 176.300 0.239 0.000 1.090 633 D CA -0.512 53.697 54.000 0.347 0.000 1.034 633 D CB 1.788 43.016 40.800 0.713 0.000 1.434 633 D HN -0.058 nan 8.370 nan 0.000 0.509 634 N N -0.189 118.603 118.700 0.153 0.000 2.280 634 N HA 0.025 4.762 4.740 -0.004 0.000 0.192 634 N C -0.410 175.105 175.510 0.008 0.000 1.109 634 N CA 0.139 53.227 53.050 0.064 0.000 0.855 634 N CB 0.243 38.736 38.487 0.009 0.000 0.974 634 N HN 0.062 nan 8.380 nan 0.000 0.482 635 K N 1.703 122.098 120.400 -0.008 0.000 2.237 635 K HA 0.217 4.535 4.320 -0.004 0.000 0.270 635 K C -2.371 174.194 176.600 -0.058 0.000 1.015 635 K CA -1.756 54.390 56.287 -0.235 0.000 0.949 635 K CB 0.112 32.290 32.500 -0.536 0.000 0.976 635 K HN 0.140 nan 8.250 nan 0.000 0.472 636 P HA 0.053 nan 4.420 nan 0.000 0.267 636 P C -0.036 177.344 177.300 0.134 0.000 1.205 636 P CA -0.121 63.039 63.100 0.101 0.000 0.765 636 P CB 0.423 32.222 31.700 0.165 0.000 0.828 637 L N 2.431 123.722 121.223 0.114 0.000 2.615 637 L HA 0.021 4.359 4.340 -0.004 0.000 0.284 637 L C 1.816 178.797 176.870 0.186 0.000 1.237 637 L CA 1.281 56.106 54.840 -0.026 0.000 0.905 637 L CB -0.973 40.949 42.059 -0.228 0.000 1.149 637 L HN 0.870 nan 8.230 nan 0.000 0.499 638 G N 2.055 110.981 108.800 0.210 0.000 2.157 638 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.248 638 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.248 638 G C -0.025 175.134 174.900 0.432 0.000 0.979 638 G CA -0.190 45.230 45.100 0.533 0.000 0.650 638 G HN 0.636 nan 8.290 nan 0.000 0.529 639 Y N 2.411 122.767 120.300 0.093 0.000 2.712 639 Y HA 0.379 4.927 4.550 -0.003 0.000 0.333 639 Y C -0.978 174.849 175.900 -0.122 0.000 1.225 639 Y CA -0.498 57.555 58.100 -0.078 0.000 1.499 639 Y CB 1.104 39.434 38.460 -0.216 0.000 1.288 639 Y HN 0.072 nan 8.280 nan 0.000 0.575 640 P HA 0.069 nan 4.420 nan 0.000 0.258 640 P C -0.501 176.259 177.300 -0.900 0.000 1.416 640 P CA 0.422 62.678 63.100 -1.407 0.000 0.927 640 P CB -0.212 30.243 31.700 -2.074 0.000 1.444 641 F N 1.374 121.139 119.950 -0.308 0.000 2.819 641 F HA 0.140 4.664 4.527 -0.005 0.000 0.294 641 F C 1.615 177.572 175.800 0.263 0.000 1.166 641 F CA -0.445 57.511 58.000 -0.072 0.000 1.374 641 F CB -0.192 38.706 39.000 -0.171 0.000 0.956 641 F HN -0.017 nan 8.300 nan 0.000 0.509 642 D N 0.397 120.972 120.400 0.290 0.000 2.348 642 D HA 0.021 4.659 4.640 -0.004 0.000 0.211 642 D C 0.541 176.899 176.300 0.097 0.000 0.998 642 D CA 0.264 54.483 54.000 0.365 0.000 0.873 642 D CB 0.475 41.475 40.800 0.334 0.000 0.925 642 D HN 0.399 nan 8.370 nan 0.000 0.524 643 R N -1.226 119.033 120.500 -0.402 0.000 2.741 643 R HA 0.513 4.850 4.340 -0.004 0.000 0.274 643 R C -3.308 172.082 176.300 -1.517 0.000 1.029 643 R CA -1.522 53.939 56.100 -1.065 0.000 0.880 643 R CB -0.188 29.716 30.300 -0.659 0.000 1.264 643 R HN -0.292 nan 8.270 nan 0.000 0.465 644 P HA 0.092 nan 4.420 nan 0.000 0.270 644 P C -1.011 175.892 177.300 -0.663 0.000 1.223 644 P CA -0.581 61.811 63.100 -1.181 0.000 0.785 644 P CB 0.800 32.090 31.700 -0.683 0.000 0.923 645 V N 1.812 121.483 119.914 -0.405 0.000 2.715 645 V HA 0.245 4.363 4.120 -0.004 0.000 0.310 645 V C -0.450 175.545 176.094 -0.165 0.000 1.054 645 V CA -0.841 61.301 62.300 -0.263 0.000 0.928 645 V CB 1.601 33.298 31.823 -0.210 0.000 1.007 645 V HN 0.392 nan 8.190 nan 0.000 0.437 646 D N 3.867 124.195 120.400 -0.120 0.000 2.419 646 D HA -0.019 4.618 4.640 -0.004 0.000 0.281 646 D C 0.511 176.770 176.300 -0.069 0.000 1.398 646 D CA 0.744 54.693 54.000 -0.084 0.000 1.047 646 D CB 0.336 41.104 40.800 -0.053 0.000 1.115 646 D HN 0.756 nan 8.370 nan 0.000 0.540 647 T N 1.838 116.350 114.554 -0.069 0.000 2.867 647 T HA -0.005 4.342 4.350 -0.004 0.000 0.290 647 T C -0.080 174.579 174.700 -0.069 0.000 1.025 647 T CA 0.559 62.622 62.100 -0.061 0.000 1.146 647 T CB 0.200 69.035 68.868 -0.055 0.000 1.024 647 T HN 0.258 nan 8.240 nan 0.000 0.519 648 S N 2.861 118.513 115.700 -0.081 0.000 2.605 648 S HA 0.263 4.731 4.470 -0.004 0.000 0.279 648 S C 0.999 175.503 174.600 -0.160 0.000 1.166 648 S CA -0.449 57.687 58.200 -0.108 0.000 0.975 648 S CB 0.046 63.223 63.200 -0.038 0.000 1.111 648 S HN 1.039 nan 8.310 nan 0.000 0.465 649 C N 2.933 122.038 119.300 -0.325 0.000 2.485 649 C HA 0.407 4.865 4.460 -0.004 0.000 0.283 649 C C 0.325 175.100 174.990 -0.358 0.000 1.478 649 C CA -0.308 58.468 59.018 -0.404 0.000 1.741 649 C CB -2.090 25.302 27.740 -0.579 0.000 1.675 649 C HN 0.595 nan 8.230 nan 0.000 0.573 650 F N 2.241 122.172 119.950 -0.033 0.000 2.347 650 F HA 0.448 4.972 4.527 -0.005 0.000 0.366 650 F C 0.571 176.357 175.800 -0.023 0.000 1.107 650 F CA -1.716 56.266 58.000 -0.029 0.000 1.058 650 F CB 0.271 39.255 39.000 -0.026 0.000 1.236 650 F HN 0.108 nan 8.300 nan 0.000 0.456 651 K N 1.973 122.476 120.400 0.173 0.000 2.518 651 K HA -0.029 4.288 4.320 -0.004 0.000 0.276 651 K C 0.136 176.806 176.600 0.117 0.000 0.974 651 K CA -0.135 56.226 56.287 0.123 0.000 0.986 651 K CB 0.574 33.142 32.500 0.113 0.000 0.901 651 K HN 0.539 nan 8.250 nan 0.000 0.497 652 Q N 3.267 123.143 119.800 0.127 0.000 2.299 652 Q HA 0.140 4.478 4.340 -0.004 0.000 0.246 652 Q C -1.796 174.289 176.000 0.140 0.000 0.935 652 Q CA -1.551 54.311 55.803 0.098 0.000 0.887 652 Q CB 1.240 30.078 28.738 0.168 0.000 1.223 652 Q HN 0.396 nan 8.270 nan 0.000 0.439 653 P HA -0.101 nan 4.420 nan 0.000 0.223 653 P C -0.184 177.236 177.300 0.201 0.000 1.151 653 P CA 0.955 64.142 63.100 0.145 0.000 0.787 653 P CB 0.290 32.055 31.700 0.108 0.000 0.788 654 N N 0.003 118.845 118.700 0.237 0.000 2.313 654 N HA 0.080 4.817 4.740 -0.004 0.000 0.207 654 N C 0.331 175.988 175.510 0.245 0.000 1.141 654 N CA -0.121 53.054 53.050 0.207 0.000 0.830 654 N CB 0.138 38.755 38.487 0.216 0.000 1.008 654 N HN 0.279 nan 8.380 nan 0.000 0.481 655 I N -0.532 120.237 120.570 0.333 0.000 2.647 655 I HA 0.535 4.703 4.170 -0.004 0.000 0.295 655 I C -1.894 174.455 176.117 0.386 0.000 1.078 655 I CA -1.196 60.334 61.300 0.383 0.000 1.048 655 I CB 2.279 40.519 38.000 0.400 0.000 1.239 655 I HN -0.132 nan 8.210 nan 0.000 0.421 656 F N 6.888 126.925 119.950 0.145 0.000 2.574 656 F HA 0.558 5.083 4.527 -0.003 0.000 0.313 656 F C -1.812 174.061 175.800 0.121 0.000 1.130 656 F CA -0.502 57.619 58.000 0.201 0.000 0.936 656 F CB 1.428 40.528 39.000 0.167 0.000 1.219 656 F HN 0.188 nan 8.300 nan 0.000 0.445 657 F N 4.615 124.420 119.950 -0.241 0.000 2.443 657 F HA 0.658 5.184 4.527 -0.001 0.000 0.335 657 F C -0.267 175.502 175.800 -0.051 0.000 1.104 657 F CA -0.734 57.260 58.000 -0.011 0.000 1.013 657 F CB 1.696 40.676 39.000 -0.032 0.000 1.136 657 F HN 0.357 nan 8.300 nan 0.000 0.470 658 R N 2.188 122.922 120.500 0.391 0.000 2.502 658 R HA 0.360 4.698 4.340 -0.004 0.000 0.300 658 R C -1.607 174.846 176.300 0.254 0.000 0.984 658 R CA -0.675 55.642 56.100 0.361 0.000 0.882 658 R CB 0.574 31.151 30.300 0.463 0.000 1.180 658 R HN 0.455 nan 8.270 nan 0.000 0.444 659 D N 2.141 122.635 120.400 0.156 0.000 2.455 659 D HA 0.186 4.824 4.640 -0.004 0.000 0.241 659 D C -0.570 175.773 176.300 0.072 0.000 1.138 659 D CA 0.447 54.497 54.000 0.083 0.000 0.877 659 D CB 1.125 41.939 40.800 0.024 0.000 1.187 659 D HN 0.213 nan 8.370 nan 0.000 0.451 660 V N 1.264 121.215 119.914 0.062 0.000 3.078 660 V HA 0.517 4.634 4.120 -0.004 0.000 0.311 660 V C -0.655 175.447 176.094 0.012 0.000 1.138 660 V CA -0.516 61.792 62.300 0.014 0.000 1.007 660 V CB 2.544 34.350 31.823 -0.028 0.000 1.045 660 V HN 0.490 nan 8.190 nan 0.000 0.432 661 S N 1.776 117.467 115.700 -0.015 0.000 2.594 661 S HA 0.626 5.093 4.470 -0.004 0.000 0.296 661 S C -1.023 173.519 174.600 -0.098 0.000 1.124 661 S CA -0.389 57.748 58.200 -0.105 0.000 1.011 661 S CB 1.651 64.713 63.200 -0.229 0.000 1.016 661 S HN 0.498 nan 8.310 nan 0.000 0.485 662 V N 6.067 125.953 119.914 -0.048 0.000 2.334 662 V HA 0.387 4.504 4.120 -0.004 0.000 0.267 662 V C -0.895 175.176 176.094 -0.038 0.000 1.040 662 V CA -0.458 61.857 62.300 0.025 0.000 0.866 662 V CB -0.379 31.509 31.823 0.110 0.000 1.019 662 V HN 0.764 nan 8.190 nan 0.000 0.468 663 Y N 2.817 123.159 120.300 0.070 0.000 2.392 663 Y HA 0.535 5.082 4.550 -0.004 0.000 0.323 663 Y C 0.545 176.521 175.900 0.126 0.000 1.291 663 Y CA -0.715 57.438 58.100 0.088 0.000 1.345 663 Y CB 0.777 39.265 38.460 0.046 0.000 1.320 663 Y HN 0.566 nan 8.280 nan 0.000 0.518 664 H N 1.185 120.377 119.070 0.204 0.000 2.689 664 H HA 0.360 4.914 4.556 -0.004 0.000 0.346 664 H C -1.369 174.036 175.328 0.129 0.000 1.037 664 H CA -0.607 55.510 56.048 0.114 0.000 1.234 664 H CB 1.249 31.043 29.762 0.053 0.000 1.572 664 H HN 0.860 nan 8.280 nan 0.000 0.524 665 E N 2.250 122.237 120.200 -0.354 0.000 2.227 665 E HA 0.486 4.833 4.350 -0.004 0.000 0.268 665 E C 0.441 176.901 176.600 -0.233 0.000 0.990 665 E CA -0.302 55.983 56.400 -0.191 0.000 0.856 665 E CB 1.916 31.552 29.700 -0.105 0.000 1.159 665 E HN 0.913 nan 8.360 nan 0.000 0.401 666 G N 1.552 110.335 108.800 -0.028 0.000 2.598 666 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.244 666 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.244 666 G C -0.386 174.599 174.900 0.142 0.000 1.302 666 G CA -0.250 44.906 45.100 0.093 0.000 0.903 666 G HN 0.551 nan 8.290 nan 0.000 0.575 667 E N -0.577 119.716 120.200 0.154 0.000 2.384 667 E HA 0.410 4.757 4.350 -0.004 0.000 0.266 667 E C 0.930 177.683 176.600 0.254 0.000 1.012 667 E CA 0.280 56.672 56.400 -0.015 0.000 0.901 667 E CB 0.473 29.830 29.700 -0.573 0.000 0.967 667 E HN 0.533 nan 8.360 nan 0.000 0.435 668 Y N 4.187 124.473 120.300 -0.023 0.000 2.184 668 Y HA -0.081 4.466 4.550 -0.004 0.000 0.290 668 Y C 0.500 176.253 175.900 -0.244 0.000 1.129 668 Y CA 1.204 59.207 58.100 -0.162 0.000 1.144 668 Y CB 0.339 38.552 38.460 -0.412 0.000 0.995 668 Y HN 0.527 nan 8.280 nan 0.000 0.513 669 H N 0.181 119.156 119.070 -0.159 0.000 2.620 669 H HA 0.308 4.862 4.556 -0.004 0.000 0.313 669 H C 1.098 176.034 175.328 -0.654 0.000 1.075 669 H CA 0.115 55.848 56.048 -0.524 0.000 1.397 669 H CB 1.605 30.788 29.762 -0.966 0.000 1.446 669 H HN 0.452 nan 8.280 nan 0.000 0.493 670 A N 4.414 126.864 122.820 -0.617 0.000 1.908 670 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 670 A C 1.858 179.297 177.584 -0.243 0.000 1.181 670 A CA 1.623 53.237 52.037 -0.705 0.000 0.627 670 A CB -1.100 17.413 19.000 -0.811 0.000 0.818 670 A HN 0.865 nan 8.150 nan 0.000 0.445 671 Y N -1.063 119.229 120.300 -0.013 0.000 2.465 671 Y HA -0.091 4.457 4.550 -0.004 0.000 0.289 671 Y C 1.733 177.633 175.900 -0.000 0.000 1.150 671 Y CA 0.927 59.046 58.100 0.032 0.000 1.293 671 Y CB -0.413 38.080 38.460 0.055 0.000 0.977 671 Y HN 0.214 nan 8.280 nan 0.000 0.556 672 E N 0.368 120.426 120.200 -0.237 0.000 2.204 672 E HA -0.153 4.195 4.350 -0.004 0.000 0.194 672 E C 1.188 177.585 176.600 -0.339 0.000 0.989 672 E CA 0.953 57.192 56.400 -0.268 0.000 0.824 672 E CB -0.388 29.009 29.700 -0.505 0.000 0.756 672 E HN 0.695 nan 8.360 nan 0.000 0.477 673 Y N 0.518 120.742 120.300 -0.127 0.000 2.529 673 Y HA 0.036 4.583 4.550 -0.004 0.000 0.290 673 Y C 1.348 177.484 175.900 0.393 0.000 1.177 673 Y CA 0.415 58.480 58.100 -0.057 0.000 1.305 673 Y CB 0.107 38.452 38.460 -0.193 0.000 1.047 673 Y HN -0.005 nan 8.280 nan 0.000 0.522 674 N N -0.782 118.172 118.700 0.423 0.000 2.203 674 N HA 0.087 4.825 4.740 -0.004 0.000 0.207 674 N C -0.403 175.390 175.510 0.471 0.000 1.130 674 N CA 0.134 53.457 53.050 0.454 0.000 0.861 674 N CB 0.643 39.345 38.487 0.358 0.000 1.005 674 N HN -0.075 nan 8.380 nan 0.000 0.507 675 V N 2.810 122.928 119.914 0.339 0.000 2.521 675 V HA 0.065 4.183 4.120 -0.004 0.000 0.286 675 V C -1.154 174.892 176.094 -0.080 0.000 1.034 675 V CA -0.970 61.428 62.300 0.163 0.000 1.045 675 V CB 1.334 33.216 31.823 0.098 0.000 0.974 675 V HN -0.005 nan 8.190 nan 0.000 0.480 676 P HA -0.281 nan 4.420 nan 0.000 0.216 676 P C 1.644 178.443 177.300 -0.836 0.000 1.167 676 P CA 2.286 64.776 63.100 -1.018 0.000 0.914 676 P CB 0.106 31.535 31.700 -0.452 0.000 0.793 677 A N -2.062 120.532 122.820 -0.376 0.000 1.997 677 A HA -0.274 4.044 4.320 -0.004 0.000 0.221 677 A C 2.290 179.748 177.584 -0.210 0.000 1.172 677 A CA 1.991 53.886 52.037 -0.238 0.000 0.645 677 A CB -1.862 17.069 19.000 -0.115 0.000 0.813 677 A HN 0.254 nan 8.150 nan 0.000 0.454 678 Y N 0.125 120.261 120.300 -0.273 0.000 2.201 678 Y HA -0.039 4.509 4.550 -0.004 0.000 0.292 678 Y C 1.825 177.637 175.900 -0.147 0.000 1.119 678 Y CA 1.685 59.687 58.100 -0.164 0.000 1.127 678 Y CB -0.516 37.931 38.460 -0.022 0.000 1.019 678 Y HN 0.392 nan 8.280 nan 0.000 0.514 679 F N -1.735 118.169 119.950 -0.076 0.000 2.802 679 F HA 0.251 4.776 4.527 -0.004 0.000 0.300 679 F C 1.515 177.311 175.800 -0.007 0.000 1.168 679 F CA 0.616 58.556 58.000 -0.100 0.000 1.433 679 F CB -0.627 38.204 39.000 -0.282 0.000 1.115 679 F HN -0.123 nan 8.300 nan 0.000 0.582 680 S N -1.354 114.214 115.700 -0.220 0.000 2.535 680 S HA 0.130 4.598 4.470 -0.004 0.000 0.214 680 S C -0.424 174.207 174.600 0.051 0.000 0.980 680 S CA 0.008 58.168 58.200 -0.067 0.000 0.907 680 S CB -0.479 62.592 63.200 -0.215 0.000 0.790 680 S HN 0.593 nan 8.310 nan 0.000 0.510 681 H N 0.000 118.951 119.070 -0.198 0.000 2.539 681 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 681 H CA 0.000 55.940 56.048 -0.179 0.000 1.023 681 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 681 H HN 0.000 nan 8.280 nan 0.000 0.496