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_D 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 0.011 0.000 0.993 8 H CA 0.000 56.049 56.048 0.002 0.000 1.023 8 H CB 0.000 29.767 29.762 0.009 0.000 1.292 9 V N 5.698 125.413 119.914 -0.333 0.000 2.567 9 V HA 0.302 5.000 4.120 0.962 0.000 0.289 9 V C 0.747 176.588 176.094 -0.422 0.000 1.049 9 V CA -0.740 61.383 62.300 -0.295 0.000 0.969 9 V CB 1.300 33.039 31.823 -0.141 0.000 0.995 9 V HN 0.683 nan 8.190 nan 0.000 0.471 10 L N 1.590 122.646 121.223 -0.279 0.000 2.326 10 L HA 0.590 5.508 4.340 0.962 0.000 0.278 10 L C 0.167 176.992 176.870 -0.074 0.000 1.092 10 L CA -0.500 54.240 54.840 -0.167 0.000 0.810 10 L CB 0.431 42.456 42.059 -0.056 0.000 1.153 10 L HN 0.543 nan 8.230 nan 0.000 0.439 11 K N 1.920 122.306 120.400 -0.023 0.000 2.401 11 K HA 0.204 5.101 4.320 0.962 0.000 0.278 11 K C -0.222 176.411 176.600 0.055 0.000 1.018 11 K CA -0.077 56.200 56.287 -0.017 0.000 0.981 11 K CB 0.846 33.328 32.500 -0.030 0.000 0.933 11 K HN 0.892 nan 8.250 nan 0.000 0.477 12 T N 2.585 117.149 114.554 0.016 0.000 2.930 12 T HA 0.409 5.336 4.350 0.962 0.000 0.290 12 T C -1.523 173.216 174.700 0.065 0.000 1.052 12 T CA -0.837 61.294 62.100 0.052 0.000 1.017 12 T CB 1.136 70.008 68.868 0.007 0.000 1.137 12 T HN 0.636 nan 8.240 nan 0.000 0.511 13 K N 1.790 122.238 120.400 0.079 0.000 2.422 13 K HA 0.415 5.313 4.320 0.962 0.000 0.251 13 K C -1.268 175.305 176.600 -0.044 0.000 0.933 13 K CA -0.770 55.556 56.287 0.064 0.000 0.798 13 K CB 1.374 33.968 32.500 0.156 0.000 1.238 13 K HN 0.581 nan 8.250 nan 0.000 0.428 14 D N 2.703 123.065 120.400 -0.063 0.000 2.256 14 D HA 0.221 5.438 4.640 0.962 0.000 0.250 14 D C -0.485 175.710 176.300 -0.175 0.000 1.093 14 D CA -0.102 53.843 54.000 -0.093 0.000 0.882 14 D CB 1.673 42.436 40.800 -0.061 0.000 1.185 14 D HN 0.346 nan 8.370 nan 0.000 0.437 15 V N -0.746 119.046 119.914 -0.204 0.000 2.735 15 V HA 0.467 5.164 4.120 0.962 0.000 0.310 15 V C -0.351 175.676 176.094 -0.112 0.000 1.061 15 V CA -1.184 60.925 62.300 -0.319 0.000 0.913 15 V CB 1.977 33.389 31.823 -0.686 0.000 1.005 15 V HN 0.410 nan 8.190 nan 0.000 0.428 16 D N 1.893 122.259 120.400 -0.057 0.000 2.414 16 D HA 0.274 5.492 4.640 0.962 0.000 0.251 16 D C 1.186 177.524 176.300 0.063 0.000 1.252 16 D CA 0.342 54.349 54.000 0.011 0.000 0.999 16 D CB 0.366 41.174 40.800 0.014 0.000 1.093 16 D HN 0.555 nan 8.370 nan 0.000 0.515 17 T N -0.623 113.956 114.554 0.041 0.000 2.788 17 T HA -0.130 4.797 4.350 0.962 0.000 0.268 17 T C 1.915 176.633 174.700 0.030 0.000 1.044 17 T CA 1.109 63.231 62.100 0.037 0.000 1.139 17 T CB -0.388 68.491 68.868 0.018 0.000 0.867 17 T HN 0.279 nan 8.240 nan 0.000 0.454 18 V N 1.019 120.949 119.914 0.025 0.000 2.343 18 V HA -0.123 4.575 4.120 0.962 0.000 0.247 18 V C 1.974 178.040 176.094 -0.046 0.000 1.051 18 V CA 1.623 63.910 62.300 -0.020 0.000 1.036 18 V CB -0.770 31.045 31.823 -0.013 0.000 0.654 18 V HN 0.459 nan 8.190 nan 0.000 0.451 19 F N 0.611 120.490 119.950 -0.118 0.000 2.102 19 F HA -0.178 4.927 4.527 0.964 0.000 0.298 19 F C 2.261 177.979 175.800 -0.137 0.000 1.105 19 F CA 1.889 59.807 58.000 -0.137 0.000 1.239 19 F CB -0.238 38.707 39.000 -0.092 0.000 0.991 19 F HN -0.049 nan 8.300 nan 0.000 0.474 20 V N 0.657 120.695 119.914 0.207 0.000 2.332 20 V HA -0.297 4.400 4.120 0.962 0.000 0.248 20 V C 2.392 178.454 176.094 -0.054 0.000 1.055 20 V CA 2.179 64.541 62.300 0.104 0.000 1.038 20 V CB -0.705 31.186 31.823 0.113 0.000 0.651 20 V HN 0.329 nan 8.190 nan 0.000 0.450 21 E N 0.080 120.228 120.200 -0.087 0.000 2.106 21 E HA -0.144 4.784 4.350 0.962 0.000 0.192 21 E C 2.405 178.871 176.600 -0.223 0.000 0.984 21 E CA 0.964 57.295 56.400 -0.116 0.000 0.806 21 E CB -0.290 29.350 29.700 -0.101 0.000 0.750 21 E HN 0.592 nan 8.360 nan 0.000 0.458 22 R N 0.433 120.673 120.500 -0.434 0.000 2.090 22 R HA -0.105 4.813 4.340 0.962 0.000 0.228 22 R C 2.372 178.452 176.300 -0.368 0.000 1.110 22 R CA 1.099 56.769 56.100 -0.716 0.000 0.973 22 R CB -0.274 29.285 30.300 -1.234 0.000 0.869 22 R HN 0.090 nan 8.270 nan 0.000 0.440 23 Q N 1.777 121.318 119.800 -0.431 0.000 2.061 23 Q HA -0.153 4.764 4.340 0.962 0.000 0.204 23 Q C 1.673 177.604 176.000 -0.114 0.000 0.984 23 Q CA 1.833 57.445 55.803 -0.317 0.000 0.846 23 Q CB 0.002 28.538 28.738 -0.337 0.000 0.902 23 Q HN 0.185 nan 8.270 nan 0.000 0.421 24 K N -0.396 119.972 120.400 -0.052 0.000 2.097 24 K HA -0.112 4.786 4.320 0.962 0.000 0.206 24 K C 2.062 178.727 176.600 0.109 0.000 1.049 24 K CA 1.079 57.419 56.287 0.087 0.000 0.933 24 K CB 0.012 32.587 32.500 0.125 0.000 0.717 24 K HN 0.034 nan 8.250 nan 0.000 0.442 25 K N 0.680 121.110 120.400 0.050 0.000 2.057 25 K HA -0.102 4.796 4.320 0.962 0.000 0.206 25 K C 2.273 179.004 176.600 0.219 0.000 1.050 25 K CA 1.385 57.703 56.287 0.052 0.000 0.935 25 K CB -0.548 31.968 32.500 0.027 0.000 0.715 25 K HN 0.185 nan 8.250 nan 0.000 0.439 26 V N -0.800 119.270 119.914 0.260 0.000 2.427 26 V HA -0.137 4.561 4.120 0.962 0.000 0.248 26 V C 2.143 178.398 176.094 0.270 0.000 1.051 26 V CA 1.338 63.815 62.300 0.294 0.000 1.048 26 V CB -0.739 31.197 31.823 0.189 0.000 0.666 26 V HN 0.112 nan 8.190 nan 0.000 0.456 27 L N 1.878 123.239 121.223 0.230 0.000 2.291 27 L HA -0.050 4.867 4.340 0.962 0.000 0.214 27 L C 2.872 179.913 176.870 0.285 0.000 1.120 27 L CA 1.405 56.416 54.840 0.286 0.000 0.799 27 L CB -0.550 41.544 42.059 0.058 0.000 0.925 27 L HN 0.641 nan 8.230 nan 0.000 0.446 28 S N -0.446 115.404 115.700 0.249 0.000 2.474 28 S HA -0.093 4.954 4.470 0.962 0.000 0.235 28 S C 1.558 176.205 174.600 0.079 0.000 0.997 28 S CA 0.615 58.960 58.200 0.243 0.000 0.949 28 S CB -0.120 63.246 63.200 0.278 0.000 0.766 28 S HN 0.265 nan 8.310 nan 0.000 0.517 29 L N -0.125 121.062 121.223 -0.061 0.000 2.640 29 L HA 0.514 5.431 4.340 0.962 0.000 0.230 29 L C 0.558 177.233 176.870 -0.325 0.000 1.123 29 L CA 0.370 54.977 54.840 -0.388 0.000 0.900 29 L CB -0.769 40.941 42.059 -0.582 0.000 1.146 29 L HN 0.342 nan 8.230 nan 0.000 0.484 30 F N -0.805 119.147 119.950 0.003 0.000 2.668 30 F HA 0.246 5.350 4.527 0.962 0.000 0.297 30 F C 0.781 176.525 175.800 -0.095 0.000 1.124 30 F CA -0.423 57.560 58.000 -0.029 0.000 1.353 30 F CB 0.419 39.393 39.000 -0.044 0.000 0.992 30 F HN -0.010 nan 8.300 nan 0.000 0.524 31 Q N 0.320 120.091 119.800 -0.047 0.000 2.245 31 Q HA 0.117 5.034 4.340 0.962 0.000 0.256 31 Q C 0.003 175.794 176.000 -0.348 0.000 0.942 31 Q CA -0.461 55.151 55.803 -0.318 0.000 0.896 31 Q CB 1.274 29.534 28.738 -0.796 0.000 1.272 31 Q HN 0.213 nan 8.270 nan 0.000 0.442 32 D N 0.727 120.937 120.400 -0.316 0.000 2.706 32 D HA -0.190 5.027 4.640 0.962 0.000 0.230 32 D C 0.942 177.198 176.300 -0.074 0.000 1.184 32 D CA 0.851 54.761 54.000 -0.151 0.000 0.628 32 D CB -0.532 40.233 40.800 -0.059 0.000 1.019 32 D HN 0.488 nan 8.370 nan 0.000 0.415 33 V N -2.372 117.513 119.914 -0.048 0.000 2.511 33 V HA -0.278 4.419 4.120 0.962 0.000 0.257 33 V C 1.686 177.799 176.094 0.032 0.000 1.088 33 V CA 2.236 64.540 62.300 0.006 0.000 1.098 33 V CB -0.242 31.620 31.823 0.064 0.000 0.674 33 V HN 0.250 nan 8.190 nan 0.000 0.470 34 D N -0.573 119.834 120.400 0.011 0.000 2.340 34 D HA 0.165 5.382 4.640 0.962 0.000 0.220 34 D C 0.933 177.285 176.300 0.087 0.000 1.039 34 D CA 0.551 54.590 54.000 0.065 0.000 0.866 34 D CB 0.419 41.252 40.800 0.055 0.000 0.913 34 D HN 0.726 nan 8.370 nan 0.000 0.523 35 Q N -0.134 119.700 119.800 0.055 0.000 2.458 35 Q HA 0.567 5.485 4.340 0.962 0.000 0.282 35 Q C -1.225 174.846 176.000 0.118 0.000 1.106 35 Q CA -0.757 55.127 55.803 0.135 0.000 0.814 35 Q CB 2.308 31.137 28.738 0.153 0.000 1.425 35 Q HN -0.010 nan 8.270 nan 0.000 0.437 36 L N 2.097 123.400 121.223 0.133 0.000 2.346 36 L HA 0.473 5.391 4.340 0.962 0.000 0.276 36 L C -0.707 176.225 176.870 0.104 0.000 1.006 36 L CA -0.811 54.131 54.840 0.170 0.000 0.817 36 L CB 1.736 43.893 42.059 0.165 0.000 1.272 36 L HN 0.543 nan 8.230 nan 0.000 0.421 37 N N 0.945 119.726 118.700 0.135 0.000 2.546 37 N HA 0.108 5.426 4.740 0.962 0.000 0.238 37 N C 0.889 176.192 175.510 -0.346 0.000 0.984 37 N CA -0.259 52.764 53.050 -0.046 0.000 0.935 37 N CB 1.427 39.985 38.487 0.118 0.000 1.122 37 N HN 0.674 nan 8.380 nan 0.000 0.510 38 T N -0.052 114.164 114.554 -0.564 0.000 2.977 38 T HA -0.055 4.872 4.350 0.962 0.000 0.271 38 T C 1.016 175.468 174.700 -0.413 0.000 1.105 38 T CA 0.845 62.414 62.100 -0.884 0.000 1.116 38 T CB 0.034 68.409 68.868 -0.822 0.000 0.878 38 T HN 0.345 nan 8.240 nan 0.000 0.509 39 N N 1.450 119.982 118.700 -0.280 0.000 2.467 39 N HA 0.065 5.382 4.740 0.962 0.000 0.184 39 N C -0.293 175.120 175.510 -0.163 0.000 1.106 39 N CA 0.356 53.295 53.050 -0.185 0.000 0.892 39 N CB -0.027 38.366 38.487 -0.158 0.000 0.969 39 N HN 0.506 nan 8.380 nan 0.000 0.454 40 D N 0.352 120.616 120.400 -0.227 0.000 2.312 40 D HA 0.054 5.272 4.640 0.962 0.000 0.248 40 D C 1.227 177.393 176.300 -0.224 0.000 1.086 40 D CA -0.255 53.617 54.000 -0.214 0.000 0.948 40 D CB 1.536 42.155 40.800 -0.302 0.000 1.162 40 D HN 0.003 nan 8.370 nan 0.000 0.446 41 E N 0.745 120.900 120.200 -0.075 0.000 2.106 41 E HA -0.234 4.693 4.350 0.962 0.000 0.192 41 E C 1.583 178.184 176.600 0.003 0.000 0.984 41 E CA 0.884 57.283 56.400 -0.001 0.000 0.806 41 E CB -0.075 29.673 29.700 0.081 0.000 0.750 41 E HN 0.683 nan 8.360 nan 0.000 0.458 42 Y N -0.938 119.419 120.300 0.095 0.000 2.315 42 Y HA -0.244 4.878 4.550 0.952 0.000 0.288 42 Y C 1.946 177.802 175.900 -0.073 0.000 1.154 42 Y CA 1.235 59.324 58.100 -0.018 0.000 1.229 42 Y CB -1.236 37.172 38.460 -0.088 0.000 0.980 42 Y HN 0.126 nan 8.280 nan 0.000 0.540 43 Y N 1.694 121.599 120.300 -0.658 0.000 2.097 43 Y HA -0.221 4.897 4.550 0.946 0.000 0.282 43 Y C 2.605 178.408 175.900 -0.161 0.000 1.152 43 Y CA 2.485 60.350 58.100 -0.393 0.000 1.136 43 Y CB -0.366 37.808 38.460 -0.476 0.000 0.975 43 Y HN 0.173 nan 8.280 nan 0.000 0.498 44 K N 0.710 121.090 120.400 -0.033 0.000 2.026 44 K HA -0.142 4.756 4.320 0.962 0.000 0.208 44 K C 1.878 178.446 176.600 -0.053 0.000 1.048 44 K CA 2.081 58.352 56.287 -0.025 0.000 0.929 44 K CB -0.730 31.792 32.500 0.037 0.000 0.713 44 K HN 0.508 nan 8.250 nan 0.000 0.439 45 I N -0.074 120.478 120.570 -0.029 0.000 2.127 45 I HA -0.220 4.527 4.170 0.962 0.000 0.241 45 I C 2.326 178.435 176.117 -0.013 0.000 1.075 45 I CA 1.689 62.984 61.300 -0.008 0.000 1.334 45 I CB -0.767 37.223 38.000 -0.016 0.000 1.040 45 I HN 0.411 nan 8.210 nan 0.000 0.405 46 G N 0.462 109.208 108.800 -0.089 0.000 2.422 46 G HA2 -0.259 4.278 3.960 0.962 0.000 0.218 46 G HA3 -0.259 4.278 3.960 0.962 0.000 0.218 46 G C 1.709 176.642 174.900 0.054 0.000 1.140 46 G CA 0.620 45.696 45.100 -0.041 0.000 0.775 46 G HN 0.328 nan 8.290 nan 0.000 0.545 47 K N 0.209 120.508 120.400 -0.167 0.000 2.155 47 K HA -0.051 4.846 4.320 0.962 0.000 0.203 47 K C 0.990 177.661 176.600 0.119 0.000 1.052 47 K CA 1.381 57.581 56.287 -0.145 0.000 0.948 47 K CB 0.104 32.322 32.500 -0.470 0.000 0.728 47 K HN 0.134 nan 8.250 nan 0.000 0.448 48 D N -0.634 119.828 120.400 0.103 0.000 2.398 48 D HA -0.044 5.173 4.640 0.962 0.000 0.210 48 D C -0.440 175.948 176.300 0.145 0.000 1.094 48 D CA -0.167 53.901 54.000 0.113 0.000 0.839 48 D CB 0.087 40.925 40.800 0.062 0.000 0.963 48 D HN 0.123 nan 8.370 nan 0.000 0.506 49 Y N 2.563 122.906 120.300 0.072 0.000 2.620 49 Y HA 0.071 5.196 4.550 0.960 0.000 0.330 49 Y C 0.149 176.003 175.900 -0.077 0.000 1.186 49 Y CA -0.102 58.000 58.100 0.004 0.000 1.467 49 Y CB 0.485 38.950 38.460 0.008 0.000 1.262 49 Y HN -0.249 nan 8.280 nan 0.000 0.550 50 D N 7.049 127.031 120.400 -0.696 0.000 2.460 50 D HA 0.160 5.378 4.640 0.962 0.000 0.232 50 D C 0.837 176.606 176.300 -0.885 0.000 1.079 50 D CA -0.122 53.516 54.000 -0.603 0.000 0.864 50 D CB 0.512 41.122 40.800 -0.316 0.000 1.048 50 D HN 0.764 nan 8.370 nan 0.000 0.523 51 I N 2.492 122.561 120.570 -0.834 0.000 2.142 51 I HA -0.230 4.517 4.170 0.962 0.000 0.240 51 I C 2.257 178.200 176.117 -0.289 0.000 1.078 51 I CA 0.755 61.708 61.300 -0.578 0.000 1.343 51 I CB -0.040 37.641 38.000 -0.531 0.000 1.046 51 I HN 0.408 nan 8.210 nan 0.000 0.405 52 E N 1.614 121.669 120.200 -0.243 0.000 2.086 52 E HA -0.301 4.626 4.350 0.962 0.000 0.205 52 E C 2.096 178.632 176.600 -0.105 0.000 1.027 52 E CA 2.244 58.564 56.400 -0.133 0.000 0.830 52 E CB -0.319 29.317 29.700 -0.108 0.000 0.751 52 E HN 0.438 nan 8.360 nan 0.000 0.456 53 A N -0.115 122.619 122.820 -0.143 0.000 1.978 53 A HA -0.168 4.730 4.320 0.962 0.000 0.220 53 A C 1.636 179.171 177.584 -0.081 0.000 1.170 53 A CA 1.852 53.824 52.037 -0.108 0.000 0.636 53 A CB -0.539 18.384 19.000 -0.128 0.000 0.810 53 A HN 0.380 nan 8.150 nan 0.000 0.448 54 N N -0.778 117.864 118.700 -0.098 0.000 2.276 54 N HA 0.229 5.547 4.740 0.962 0.000 0.212 54 N C 1.004 176.580 175.510 0.111 0.000 1.127 54 N CA -0.060 52.981 53.050 -0.014 0.000 0.834 54 N CB -0.068 38.409 38.487 -0.016 0.000 1.014 54 N HN 0.552 nan 8.380 nan 0.000 0.491 55 I N 0.267 120.908 120.570 0.118 0.000 2.479 55 I HA -0.294 4.454 4.170 0.962 0.000 0.258 55 I C 0.516 176.750 176.117 0.194 0.000 1.165 55 I CA 1.457 62.882 61.300 0.209 0.000 1.422 55 I CB 0.199 38.240 38.000 0.068 0.000 1.087 55 I HN 0.115 nan 8.210 nan 0.000 0.441 56 D N 0.936 121.383 120.400 0.080 0.000 2.371 56 D HA -0.063 5.154 4.640 0.962 0.000 0.221 56 D C 1.003 177.298 176.300 -0.007 0.000 0.986 56 D CA 0.563 54.583 54.000 0.034 0.000 0.899 56 D CB -0.239 40.565 40.800 0.007 0.000 0.902 56 D HN 0.457 nan 8.370 nan 0.000 0.530 57 N N -0.042 118.613 118.700 -0.074 0.000 2.251 57 N HA -0.009 5.308 4.740 0.962 0.000 0.217 57 N C -0.729 174.518 175.510 -0.438 0.000 1.124 57 N CA 0.011 52.910 53.050 -0.252 0.000 0.843 57 N CB 0.432 38.724 38.487 -0.326 0.000 1.024 57 N HN 0.203 nan 8.380 nan 0.000 0.501 58 Y N -0.132 120.181 120.300 0.023 0.000 2.350 58 Y HA 0.153 5.280 4.550 0.962 0.000 0.338 58 Y C 1.728 177.628 175.900 -0.001 0.000 0.961 58 Y CA -0.967 57.154 58.100 0.036 0.000 1.100 58 Y CB 1.442 39.925 38.460 0.040 0.000 1.179 58 Y HN -0.056 nan 8.280 nan 0.000 0.454 59 T N -1.821 112.814 114.554 0.136 0.000 3.025 59 T HA -0.122 4.805 4.350 0.962 0.000 0.270 59 T C 0.370 175.017 174.700 -0.088 0.000 1.126 59 T CA 1.078 63.200 62.100 0.036 0.000 1.105 59 T CB -0.346 68.558 68.868 0.061 0.000 0.884 59 T HN 0.627 nan 8.240 nan 0.000 0.522 60 N N 0.058 118.637 118.700 -0.200 0.000 2.617 60 N HA 0.316 5.634 4.740 0.962 0.000 0.263 60 N C 0.718 176.093 175.510 -0.225 0.000 1.074 60 N CA -0.674 52.126 53.050 -0.416 0.000 0.841 60 N CB 0.884 38.645 38.487 -1.210 0.000 1.221 60 N HN 0.028 nan 8.380 nan 0.000 0.529 61 K N 1.294 121.630 120.400 -0.107 0.000 2.148 61 K HA -0.151 4.746 4.320 0.962 0.000 0.204 61 K C 1.645 178.209 176.600 -0.060 0.000 1.050 61 K CA 0.788 57.045 56.287 -0.051 0.000 0.942 61 K CB 0.158 32.646 32.500 -0.019 0.000 0.724 61 K HN 0.448 nan 8.250 nan 0.000 0.446 62 K N 1.197 121.550 120.400 -0.079 0.000 2.057 62 K HA -0.146 4.752 4.320 0.962 0.000 0.207 62 K C 2.144 178.731 176.600 -0.023 0.000 1.049 62 K CA 1.306 57.567 56.287 -0.044 0.000 0.931 62 K CB -0.102 32.370 32.500 -0.046 0.000 0.714 62 K HN 0.110 nan 8.250 nan 0.000 0.440 63 A N 0.653 123.430 122.820 -0.072 0.000 1.902 63 A HA -0.109 4.788 4.320 0.962 0.000 0.217 63 A C 2.211 179.845 177.584 0.083 0.000 1.181 63 A CA 1.650 53.701 52.037 0.023 0.000 0.623 63 A CB -0.547 18.448 19.000 -0.008 0.000 0.818 63 A HN 0.188 nan 8.150 nan 0.000 0.443 64 V N 0.065 119.966 119.914 -0.023 0.000 2.427 64 V HA -0.227 4.470 4.120 0.962 0.000 0.248 64 V C 2.331 178.438 176.094 0.020 0.000 1.051 64 V CA 2.103 64.349 62.300 -0.090 0.000 1.048 64 V CB -0.823 30.825 31.823 -0.292 0.000 0.666 64 V HN 0.630 nan 8.190 nan 0.000 0.456 65 E N -0.034 120.176 120.200 0.017 0.000 2.106 65 E HA -0.209 4.718 4.350 0.962 0.000 0.192 65 E C 1.926 178.571 176.600 0.074 0.000 0.984 65 E CA 1.331 57.751 56.400 0.035 0.000 0.806 65 E CB -0.174 29.535 29.700 0.017 0.000 0.750 65 E HN 0.588 nan 8.360 nan 0.000 0.458 66 D N 0.425 120.885 120.400 0.099 0.000 2.117 66 D HA -0.157 5.061 4.640 0.962 0.000 0.197 66 D C 1.668 178.062 176.300 0.157 0.000 0.987 66 D CA 0.745 54.818 54.000 0.121 0.000 0.829 66 D CB -0.295 40.592 40.800 0.145 0.000 0.961 66 D HN 0.106 nan 8.370 nan 0.000 0.460 67 F N 1.362 121.362 119.950 0.083 0.000 2.134 67 F HA -0.114 4.988 4.527 0.958 0.000 0.299 67 F C 2.123 177.985 175.800 0.104 0.000 1.097 67 F CA 1.084 59.153 58.000 0.115 0.000 1.264 67 F CB -0.231 38.785 39.000 0.027 0.000 1.001 67 F HN -0.129 nan 8.300 nan 0.000 0.479 68 L N 0.309 121.619 121.223 0.144 0.000 2.056 68 L HA -0.212 4.706 4.340 0.962 0.000 0.207 68 L C 2.590 179.474 176.870 0.022 0.000 1.078 68 L CA 1.709 56.591 54.840 0.070 0.000 0.749 68 L CB -0.785 41.318 42.059 0.073 0.000 0.901 68 L HN 0.132 nan 8.230 nan 0.000 0.433 69 K N 0.332 120.748 120.400 0.028 0.000 2.057 69 K HA -0.233 4.664 4.320 0.962 0.000 0.207 69 K C 2.227 178.840 176.600 0.021 0.000 1.049 69 K CA 1.603 57.905 56.287 0.024 0.000 0.931 69 K CB -0.054 32.467 32.500 0.034 0.000 0.714 69 K HN 0.172 nan 8.250 nan 0.000 0.440 70 M N -0.334 119.284 119.600 0.029 0.000 2.200 70 M HA -0.152 4.905 4.480 0.962 0.000 0.265 70 M C 1.946 178.344 176.300 0.163 0.000 1.066 70 M CA 1.378 56.740 55.300 0.102 0.000 1.127 70 M CB -0.132 32.554 32.600 0.143 0.000 1.379 70 M HN 0.262 nan 8.290 nan 0.000 0.420 71 Y N 0.673 120.819 120.300 -0.256 0.000 2.242 71 Y HA -0.185 4.938 4.550 0.956 0.000 0.291 71 Y C 2.037 177.808 175.900 -0.215 0.000 1.137 71 Y CA 1.643 59.419 58.100 -0.540 0.000 1.181 71 Y CB -0.055 37.872 38.460 -0.888 0.000 0.989 71 Y HN 0.139 nan 8.280 nan 0.000 0.527 72 R N -1.353 119.041 120.500 -0.177 0.000 2.193 72 R HA -0.135 4.783 4.340 0.962 0.000 0.229 72 R C 1.944 178.154 176.300 -0.151 0.000 1.110 72 R CA 1.163 57.156 56.100 -0.178 0.000 0.988 72 R CB -0.540 29.732 30.300 -0.048 0.000 0.871 72 R HN 0.350 nan 8.270 nan 0.000 0.458 73 C N -0.161 119.091 119.300 -0.080 0.000 2.594 73 C HA 0.308 5.345 4.460 0.962 0.000 0.265 73 C C 0.963 175.961 174.990 0.014 0.000 1.351 73 C CA 0.521 59.529 59.018 -0.016 0.000 1.744 73 C CB -0.866 26.892 27.740 0.030 0.000 1.890 73 C HN 0.733 nan 8.230 nan 0.000 0.551 74 G N -0.021 108.760 108.800 -0.032 0.000 2.697 74 G HA2 0.035 4.573 3.960 0.962 0.000 0.686 74 G HA3 0.035 4.573 3.960 0.962 0.000 0.686 74 G C -1.007 174.128 174.900 0.392 0.000 1.179 74 G CA -0.816 44.312 45.100 0.046 0.000 0.765 74 G HN 0.017 nan 8.290 nan 0.000 0.649 75 F N 0.045 119.966 119.950 -0.048 0.000 2.661 75 F HA 0.796 5.896 4.527 0.955 0.000 0.347 75 F C 0.706 176.303 175.800 -0.338 0.000 1.086 75 F CA -1.499 56.492 58.000 -0.015 0.000 1.016 75 F CB 1.360 40.389 39.000 0.047 0.000 1.368 75 F HN 0.661 nan 8.300 nan 0.000 0.505 76 L N 5.558 126.568 121.223 -0.355 0.000 2.578 76 L HA 0.178 5.095 4.340 0.962 0.000 0.279 76 L C -2.206 174.479 176.870 -0.308 0.000 1.227 76 L CA -0.842 53.538 54.840 -0.767 0.000 0.900 76 L CB -0.401 41.547 42.059 -0.185 0.000 1.144 76 L HN 0.231 nan 8.230 nan 0.000 0.496 77 P HA 0.108 nan 4.420 nan 0.000 0.274 77 P C -1.083 176.227 177.300 0.016 0.000 1.246 77 P CA -0.540 62.512 63.100 -0.079 0.000 0.795 77 P CB 0.586 32.259 31.700 -0.046 0.000 1.006 78 K N 0.403 120.816 120.400 0.021 0.000 2.380 78 K HA 0.009 4.906 4.320 0.962 0.000 0.267 78 K C 0.011 176.669 176.600 0.097 0.000 0.990 78 K CA 0.423 56.672 56.287 -0.063 0.000 0.946 78 K CB -0.215 32.123 32.500 -0.271 0.000 0.937 78 K HN 0.483 nan 8.250 nan 0.000 0.491 79 Y N -2.192 118.259 120.300 0.251 0.000 3.717 79 Y HA -0.384 4.167 4.550 0.000 0.000 0.389 79 Y C 0.372 176.614 175.900 0.571 0.000 1.263 79 Y CA 0.917 59.236 58.100 0.364 0.000 2.057 79 Y CB -1.781 36.812 38.460 0.221 0.000 0.874 79 Y HN 0.725 nan 8.280 nan 0.000 0.450 80 N N 2.358 121.361 118.700 0.505 0.000 2.415 80 N HA 0.080 5.398 4.740 0.962 0.000 0.248 80 N C 0.117 175.826 175.510 0.332 0.000 1.271 80 N CA -0.296 52.955 53.050 0.335 0.000 0.913 80 N CB 0.313 38.859 38.487 0.099 0.000 1.129 80 N HN 0.129 nan 8.380 nan 0.000 0.444 81 E N 1.126 121.435 120.200 0.182 0.000 2.373 81 E HA 0.066 4.993 4.350 0.962 0.000 0.267 81 E C -1.049 175.766 176.600 0.358 0.000 1.032 81 E CA 0.176 56.694 56.400 0.196 0.000 0.889 81 E CB 0.700 30.333 29.700 -0.112 0.000 0.984 81 E HN 0.329 nan 8.360 nan 0.000 0.425 82 F N 1.546 121.732 119.950 0.393 0.000 2.480 82 F HA 0.403 5.505 4.527 0.958 0.000 0.329 82 F C -0.408 175.647 175.800 0.426 0.000 1.091 82 F CA -0.458 57.765 58.000 0.372 0.000 0.972 82 F CB 1.598 40.770 39.000 0.288 0.000 1.150 82 F HN 0.198 nan 8.300 nan 0.000 0.467 83 S N 4.582 119.663 115.700 -1.033 0.000 2.546 83 S HA 0.306 5.353 4.470 0.962 0.000 0.272 83 S C -0.327 173.585 174.600 -1.146 0.000 1.140 83 S CA -0.541 57.156 58.200 -0.837 0.000 0.920 83 S CB 1.659 64.575 63.200 -0.473 0.000 1.083 83 S HN 0.844 nan 8.310 nan 0.000 0.476 84 V N 5.234 124.593 119.914 -0.924 0.000 3.510 84 V HA 0.193 4.891 4.120 0.962 0.000 0.270 84 V C 0.601 176.431 176.094 -0.441 0.000 1.201 84 V CA 1.239 63.143 62.300 -0.659 0.000 1.166 84 V CB -0.898 30.652 31.823 -0.454 0.000 0.825 84 V HN 0.848 nan 8.190 nan 0.000 0.484 85 F N -0.405 119.405 119.950 -0.234 0.000 2.797 85 F HA 0.265 5.369 4.527 0.962 0.000 0.302 85 F C 1.130 176.621 175.800 -0.514 0.000 1.130 85 F CA -0.171 57.654 58.000 -0.291 0.000 1.387 85 F CB -0.176 38.577 39.000 -0.411 0.000 1.107 85 F HN 0.261 nan 8.300 nan 0.000 0.577 86 H N 0.269 119.160 119.070 -0.298 0.000 2.504 86 H HA 0.101 5.237 4.556 0.967 0.000 0.322 86 H C 0.378 175.583 175.328 -0.205 0.000 1.055 86 H CA -0.706 55.158 56.048 -0.306 0.000 1.231 86 H CB 1.288 30.766 29.762 -0.474 0.000 1.417 86 H HN -0.004 nan 8.280 nan 0.000 0.472 87 D N 2.982 123.324 120.400 -0.098 0.000 2.421 87 D HA -0.232 4.986 4.640 0.962 0.000 0.195 87 D C 1.791 178.046 176.300 -0.076 0.000 1.022 87 D CA 1.718 55.669 54.000 -0.083 0.000 0.871 87 D CB 0.263 41.011 40.800 -0.086 0.000 1.026 87 D HN 0.365 nan 8.370 nan 0.000 0.462 88 K N -0.204 120.158 120.400 -0.064 0.000 2.074 88 K HA -0.108 4.790 4.320 0.962 0.000 0.209 88 K C 2.090 178.674 176.600 -0.027 0.000 1.048 88 K CA 0.563 56.813 56.287 -0.062 0.000 0.926 88 K CB -0.691 31.754 32.500 -0.092 0.000 0.713 88 K HN 0.080 nan 8.250 nan 0.000 0.444 89 L N 0.401 121.640 121.223 0.026 0.000 2.017 89 L HA -0.104 4.813 4.340 0.962 0.000 0.208 89 L C 2.354 179.254 176.870 0.050 0.000 1.073 89 L CA 1.690 56.578 54.840 0.079 0.000 0.745 89 L CB -0.710 41.331 42.059 -0.030 0.000 0.894 89 L HN 0.166 nan 8.230 nan 0.000 0.432 90 R N -0.301 120.146 120.500 -0.089 0.000 2.081 90 R HA -0.162 4.755 4.340 0.962 0.000 0.235 90 R C 1.887 178.046 176.300 -0.236 0.000 1.131 90 R CA 1.577 57.573 56.100 -0.174 0.000 0.960 90 R CB -0.169 30.010 30.300 -0.202 0.000 0.856 90 R HN 0.339 nan 8.270 nan 0.000 0.436 91 D N 0.451 120.741 120.400 -0.183 0.000 2.144 91 D HA -0.161 5.057 4.640 0.962 0.000 0.199 91 D C 1.701 177.886 176.300 -0.191 0.000 0.984 91 D CA 1.362 55.252 54.000 -0.183 0.000 0.834 91 D CB -0.122 40.604 40.800 -0.124 0.000 0.955 91 D HN 0.464 nan 8.370 nan 0.000 0.465 92 E N 0.813 120.861 120.200 -0.254 0.000 2.047 92 E HA -0.093 4.834 4.350 0.962 0.000 0.191 92 E C 2.190 178.719 176.600 -0.119 0.000 0.987 92 E CA 0.932 57.052 56.400 -0.467 0.000 0.799 92 E CB -0.086 29.031 29.700 -0.972 0.000 0.752 92 E HN 0.174 nan 8.360 nan 0.000 0.449 93 A N 1.505 124.300 122.820 -0.040 0.000 1.908 93 A HA -0.206 4.691 4.320 0.962 0.000 0.218 93 A C 2.213 179.756 177.584 -0.069 0.000 1.181 93 A CA 1.284 53.350 52.037 0.048 0.000 0.627 93 A CB -0.706 18.405 19.000 0.184 0.000 0.818 93 A HN 0.155 nan 8.150 nan 0.000 0.445 94 I N -0.472 119.896 120.570 -0.336 0.000 2.286 94 I HA -0.269 4.479 4.170 0.962 0.000 0.248 94 I C 2.953 178.933 176.117 -0.229 0.000 1.115 94 I CA 0.940 61.897 61.300 -0.573 0.000 1.392 94 I CB -0.314 37.186 38.000 -0.833 0.000 1.065 94 I HN 0.381 nan 8.210 nan 0.000 0.418 95 A N 0.718 123.540 122.820 0.003 0.000 1.902 95 A HA -0.193 4.705 4.320 0.962 0.000 0.217 95 A C 2.379 180.183 177.584 0.366 0.000 1.181 95 A CA 1.305 53.513 52.037 0.284 0.000 0.623 95 A CB -0.809 18.421 19.000 0.383 0.000 0.818 95 A HN 0.415 nan 8.150 nan 0.000 0.443 96 L N -1.645 119.767 121.223 0.316 0.000 2.046 96 L HA -0.163 4.755 4.340 0.962 0.000 0.208 96 L C 2.461 179.102 176.870 -0.382 0.000 1.077 96 L CA 2.119 56.947 54.840 -0.021 0.000 0.747 96 L CB -0.416 41.667 42.059 0.041 0.000 0.896 96 L HN 0.528 nan 8.230 nan 0.000 0.432 97 F N 0.568 120.350 119.950 -0.280 0.000 2.095 97 F HA -0.308 4.795 4.527 0.960 0.000 0.298 97 F C 2.331 178.092 175.800 -0.065 0.000 1.104 97 F CA 2.109 59.985 58.000 -0.207 0.000 1.232 97 F CB -0.656 38.197 39.000 -0.246 0.000 0.987 97 F HN 0.189 nan 8.300 nan 0.000 0.475 98 H N -0.512 118.448 119.070 -0.183 0.000 2.387 98 H HA -0.192 4.942 4.556 0.963 0.000 0.299 98 H C 2.472 177.755 175.328 -0.075 0.000 1.099 98 H CA 1.141 57.095 56.048 -0.156 0.000 1.315 98 H CB -0.220 29.690 29.762 0.246 0.000 1.380 98 H HN 0.306 nan 8.280 nan 0.000 0.513 99 L N 0.214 121.413 121.223 -0.039 0.000 2.046 99 L HA -0.212 4.705 4.340 0.962 0.000 0.208 99 L C 1.736 178.707 176.870 0.168 0.000 1.077 99 L CA 1.549 56.286 54.840 -0.172 0.000 0.747 99 L CB -0.378 41.279 42.059 -0.669 0.000 0.896 99 L HN 0.260 nan 8.230 nan 0.000 0.432 100 F N -0.919 119.030 119.950 -0.001 0.000 2.113 100 F HA -0.220 4.882 4.527 0.958 0.000 0.297 100 F C 2.579 178.382 175.800 0.004 0.000 1.103 100 F CA 0.726 58.829 58.000 0.172 0.000 1.248 100 F CB -1.515 37.642 39.000 0.261 0.000 0.999 100 F HN 0.107 nan 8.300 nan 0.000 0.475 101 Y N -1.116 118.989 120.300 -0.325 0.000 2.200 101 Y HA -0.280 4.847 4.550 0.962 0.000 0.290 101 Y C 1.956 177.665 175.900 -0.318 0.000 1.137 101 Y CA 1.498 59.250 58.100 -0.580 0.000 1.163 101 Y CB -0.388 37.333 38.460 -1.233 0.000 0.988 101 Y HN -0.051 nan 8.280 nan 0.000 0.518 102 Y N 0.267 120.585 120.300 0.030 0.000 2.529 102 Y HA 0.293 5.420 4.550 0.962 0.000 0.290 102 Y C 1.233 177.227 175.900 0.155 0.000 1.177 102 Y CA -0.303 57.818 58.100 0.034 0.000 1.305 102 Y CB -0.934 37.592 38.460 0.110 0.000 1.047 102 Y HN 0.068 nan 8.280 nan 0.000 0.522 103 A N 1.514 124.528 122.820 0.323 0.000 2.546 103 A HA 0.010 4.908 4.320 0.962 0.000 0.243 103 A C 1.698 179.272 177.584 -0.016 0.000 1.063 103 A CA -0.018 52.088 52.037 0.115 0.000 0.757 103 A CB 0.190 19.290 19.000 0.167 0.000 0.991 103 A HN 0.636 nan 8.150 nan 0.000 0.503 104 K N 1.579 121.912 120.400 -0.112 0.000 2.097 104 K HA -0.124 4.774 4.320 0.962 0.000 0.206 104 K C -0.071 176.507 176.600 -0.035 0.000 1.049 104 K CA 1.580 57.828 56.287 -0.064 0.000 0.933 104 K CB -0.177 32.273 32.500 -0.083 0.000 0.717 104 K HN 0.789 nan 8.250 nan 0.000 0.442 105 D N -1.932 118.452 120.400 -0.026 0.000 2.579 105 D HA 0.033 5.251 4.640 0.962 0.000 0.257 105 D C 0.269 176.631 176.300 0.103 0.000 1.176 105 D CA -0.990 53.035 54.000 0.041 0.000 0.914 105 D CB 0.126 40.951 40.800 0.041 0.000 1.431 105 D HN -0.074 nan 8.370 nan 0.000 0.454 106 F N 0.697 120.675 119.950 0.045 0.000 2.115 106 F HA -0.228 4.877 4.527 0.964 0.000 0.300 106 F C 1.692 177.580 175.800 0.147 0.000 1.092 106 F CA 2.152 60.228 58.000 0.125 0.000 1.245 106 F CB -0.014 39.028 39.000 0.070 0.000 0.995 106 F HN 0.441 nan 8.300 nan 0.000 0.481 107 D N -0.664 119.791 120.400 0.090 0.000 2.104 107 D HA -0.177 5.040 4.640 0.962 0.000 0.194 107 D C 2.036 178.265 176.300 -0.118 0.000 0.994 107 D CA 2.077 56.074 54.000 -0.005 0.000 0.830 107 D CB -0.079 40.753 40.800 0.054 0.000 0.959 107 D HN 0.315 nan 8.370 nan 0.000 0.452 108 T N 0.330 114.818 114.554 -0.110 0.000 2.867 108 T HA -0.143 4.784 4.350 0.962 0.000 0.268 108 T C 1.602 176.194 174.700 -0.180 0.000 1.057 108 T CA 0.674 62.667 62.100 -0.178 0.000 1.136 108 T CB -0.416 68.300 68.868 -0.254 0.000 0.874 108 T HN 0.190 nan 8.240 nan 0.000 0.466 109 F N 1.402 121.189 119.950 -0.272 0.000 2.102 109 F HA -0.110 4.996 4.527 0.965 0.000 0.298 109 F C 2.103 177.647 175.800 -0.427 0.000 1.105 109 F CA 0.688 58.514 58.000 -0.290 0.000 1.239 109 F CB -0.880 37.928 39.000 -0.320 0.000 0.991 109 F HN 0.182 nan 8.300 nan 0.000 0.474 110 Y N 1.557 121.237 120.300 -1.033 0.000 2.165 110 Y HA -0.201 4.929 4.550 0.966 0.000 0.286 110 Y C 2.300 177.765 175.900 -0.725 0.000 1.155 110 Y CA 2.291 59.783 58.100 -1.013 0.000 1.164 110 Y CB -0.555 37.450 38.460 -0.759 0.000 0.978 110 Y HN 0.099 nan 8.280 nan 0.000 0.513 111 K N -0.514 119.454 120.400 -0.720 0.000 2.057 111 K HA -0.121 4.776 4.320 0.962 0.000 0.206 111 K C 2.247 178.315 176.600 -0.887 0.000 1.050 111 K CA 1.527 57.271 56.287 -0.905 0.000 0.935 111 K CB -0.272 31.556 32.500 -1.120 0.000 0.715 111 K HN 0.196 nan 8.250 nan 0.000 0.439 112 S N 1.246 116.561 115.700 -0.642 0.000 2.370 112 S HA -0.194 4.853 4.470 0.962 0.000 0.226 112 S C 2.191 176.761 174.600 -0.049 0.000 1.033 112 S CA 1.392 59.499 58.200 -0.155 0.000 1.011 112 S CB -0.310 63.010 63.200 0.200 0.000 0.852 112 S HN 0.443 nan 8.310 nan 0.000 0.457 113 A N 1.546 123.996 122.820 -0.618 0.000 1.902 113 A HA 0.147 5.044 4.320 0.962 0.000 0.217 113 A C 2.369 179.558 177.584 -0.657 0.000 1.181 113 A CA 1.657 53.225 52.037 -0.782 0.000 0.623 113 A CB -1.063 17.116 19.000 -1.368 0.000 0.818 113 A HN 0.523 nan 8.150 nan 0.000 0.443 114 A N -1.095 121.253 122.820 -0.786 0.000 1.898 114 A HA -0.016 4.881 4.320 0.962 0.000 0.216 114 A C 2.032 179.386 177.584 -0.383 0.000 1.181 114 A CA 1.544 53.184 52.037 -0.663 0.000 0.620 114 A CB -0.721 17.870 19.000 -0.682 0.000 0.819 114 A HN 0.727 nan 8.150 nan 0.000 0.442 115 F N 1.202 120.949 119.950 -0.338 0.000 2.095 115 F HA -0.112 5.003 4.527 0.979 0.000 0.298 115 F C 2.466 178.236 175.800 -0.049 0.000 1.104 115 F CA 1.360 59.310 58.000 -0.084 0.000 1.232 115 F CB -0.535 38.474 39.000 0.014 0.000 0.987 115 F HN 0.246 nan 8.300 nan 0.000 0.475 116 A N 0.611 123.363 122.820 -0.113 0.000 1.877 116 A HA -0.223 4.674 4.320 0.962 0.000 0.216 116 A C 2.209 179.493 177.584 -0.500 0.000 1.186 116 A CA 1.882 53.845 52.037 -0.123 0.000 0.620 116 A CB -0.888 18.372 19.000 0.433 0.000 0.822 116 A HN 0.419 nan 8.150 nan 0.000 0.443 117 R N -0.044 119.822 120.500 -1.058 0.000 2.127 117 R HA -0.096 4.822 4.340 0.962 0.000 0.238 117 R C 1.679 177.581 176.300 -0.664 0.000 1.134 117 R CA 2.202 57.471 56.100 -1.385 0.000 0.975 117 R CB -1.096 28.249 30.300 -1.592 0.000 0.865 117 R HN 0.294 nan 8.270 nan 0.000 0.447 118 V N -0.096 119.495 119.914 -0.538 0.000 2.346 118 V HA -0.133 4.565 4.120 0.962 0.000 0.244 118 V C 2.067 177.825 176.094 -0.560 0.000 1.037 118 V CA 1.840 63.843 62.300 -0.496 0.000 1.029 118 V CB -0.527 30.900 31.823 -0.660 0.000 0.663 118 V HN 0.447 nan 8.190 nan 0.000 0.454 119 H N -0.973 117.821 119.070 -0.461 0.000 2.520 119 H HA 0.295 5.432 4.556 0.969 0.000 0.279 119 H C 0.861 176.087 175.328 -0.169 0.000 0.990 119 H CA 0.323 56.167 56.048 -0.341 0.000 1.288 119 H CB 0.427 29.855 29.762 -0.556 0.000 1.446 119 H HN 0.287 nan 8.280 nan 0.000 0.538 120 L N 1.039 122.233 121.223 -0.049 0.000 2.400 120 L HA 0.161 5.078 4.340 0.962 0.000 0.264 120 L C 1.117 178.031 176.870 0.073 0.000 1.061 120 L CA -0.750 54.141 54.840 0.085 0.000 0.799 120 L CB 0.846 43.024 42.059 0.197 0.000 1.240 120 L HN 0.145 nan 8.230 nan 0.000 0.461 121 N N 1.560 120.346 118.700 0.142 0.000 2.411 121 N HA -0.084 5.234 4.740 0.962 0.000 0.261 121 N C 0.946 176.561 175.510 0.175 0.000 1.248 121 N CA -0.228 52.901 53.050 0.131 0.000 0.885 121 N CB 1.087 39.682 38.487 0.180 0.000 1.062 121 N HN 0.647 nan 8.380 nan 0.000 0.471 122 Q N 4.141 124.030 119.800 0.149 0.000 2.077 122 Q HA -0.167 4.751 4.340 0.962 0.000 0.206 122 Q C 1.743 177.942 176.000 0.330 0.000 0.989 122 Q CA 2.146 58.086 55.803 0.228 0.000 0.853 122 Q CB -1.169 27.674 28.738 0.175 0.000 0.907 122 Q HN 0.779 nan 8.270 nan 0.000 0.418 123 G N 0.879 109.887 108.800 0.346 0.000 2.422 123 G HA2 -0.327 4.211 3.960 0.962 0.000 0.218 123 G HA3 -0.327 4.211 3.960 0.962 0.000 0.218 123 G C 1.462 176.435 174.900 0.123 0.000 1.146 123 G CA 0.866 46.218 45.100 0.421 0.000 0.769 123 G HN 0.509 nan 8.290 nan 0.000 0.547 124 Q N -0.676 119.062 119.800 -0.102 0.000 2.020 124 Q HA -0.115 4.803 4.340 0.962 0.000 0.202 124 Q C 2.195 178.145 176.000 -0.084 0.000 0.982 124 Q CA 1.490 56.956 55.803 -0.562 0.000 0.838 124 Q CB -0.306 28.338 28.738 -0.157 0.000 0.899 124 Q HN 0.512 nan 8.270 nan 0.000 0.423 125 F N 0.798 120.774 119.950 0.043 0.000 2.065 125 F HA -0.265 4.841 4.527 0.965 0.000 0.298 125 F C 1.705 177.657 175.800 0.253 0.000 1.112 125 F CA 1.561 59.641 58.000 0.132 0.000 1.212 125 F CB -0.266 38.755 39.000 0.035 0.000 0.975 125 F HN 0.063 nan 8.300 nan 0.000 0.476 126 L N -0.743 120.372 121.223 -0.180 0.000 2.079 126 L HA -0.263 4.654 4.340 0.962 0.000 0.210 126 L C 2.427 179.513 176.870 0.361 0.000 1.081 126 L CA 1.802 56.632 54.840 -0.017 0.000 0.752 126 L CB -1.107 41.164 42.059 0.354 0.000 0.896 126 L HN 0.341 nan 8.230 nan 0.000 0.433 127 Y N 0.733 121.180 120.300 0.245 0.000 2.114 127 Y HA -0.310 4.816 4.550 0.961 0.000 0.284 127 Y C 2.519 178.575 175.900 0.260 0.000 1.143 127 Y CA 1.562 59.849 58.100 0.311 0.000 1.135 127 Y CB -0.378 38.128 38.460 0.077 0.000 0.980 127 Y HN 0.090 nan 8.280 nan 0.000 0.499 128 A N -0.751 122.184 122.820 0.191 0.000 1.933 128 A HA -0.222 4.675 4.320 0.962 0.000 0.218 128 A C 2.133 179.981 177.584 0.439 0.000 1.175 128 A CA 1.651 53.826 52.037 0.230 0.000 0.628 128 A CB -1.498 17.620 19.000 0.196 0.000 0.814 128 A HN 0.704 nan 8.150 nan 0.000 0.444 129 Y N -1.058 119.340 120.300 0.163 0.000 2.145 129 Y HA -0.232 4.898 4.550 0.967 0.000 0.286 129 Y C 2.155 178.105 175.900 0.083 0.000 1.145 129 Y CA 1.464 59.561 58.100 -0.006 0.000 1.148 129 Y CB -0.922 37.102 38.460 -0.726 0.000 0.981 129 Y HN 0.419 nan 8.280 nan 0.000 0.507 130 Y N -0.213 120.114 120.300 0.045 0.000 2.151 130 Y HA -0.305 4.820 4.550 0.960 0.000 0.284 130 Y C 2.467 178.287 175.900 -0.133 0.000 1.166 130 Y CA 2.058 60.160 58.100 0.002 0.000 1.163 130 Y CB -0.324 38.226 38.460 0.150 0.000 0.974 130 Y HN 0.085 nan 8.280 nan 0.000 0.511 131 I N -1.072 119.501 120.570 0.004 0.000 2.353 131 I HA -0.262 4.485 4.170 0.962 0.000 0.248 131 I C 2.536 178.681 176.117 0.045 0.000 1.119 131 I CA 0.883 62.089 61.300 -0.157 0.000 1.417 131 I CB -0.543 37.181 38.000 -0.461 0.000 1.078 131 I HN 0.171 nan 8.210 nan 0.000 0.421 132 A N 1.233 124.195 122.820 0.236 0.000 1.930 132 A HA -0.135 4.762 4.320 0.962 0.000 0.217 132 A C 2.271 179.796 177.584 -0.100 0.000 1.175 132 A CA 1.358 53.510 52.037 0.191 0.000 0.627 132 A CB -0.760 18.422 19.000 0.303 0.000 0.815 132 A HN 0.376 nan 8.150 nan 0.000 0.443 133 I N -0.069 120.410 120.570 -0.152 0.000 2.361 133 I HA -0.209 4.538 4.170 0.962 0.000 0.251 133 I C 1.936 177.969 176.117 -0.141 0.000 1.133 133 I CA 0.717 61.889 61.300 -0.212 0.000 1.413 133 I CB -0.180 37.669 38.000 -0.251 0.000 1.073 133 I HN 0.251 nan 8.210 nan 0.000 0.424 134 I N 0.177 120.681 120.570 -0.111 0.000 2.406 134 I HA -0.151 4.596 4.170 0.962 0.000 0.249 134 I C 2.383 178.545 176.117 0.075 0.000 1.122 134 I CA 1.282 62.531 61.300 -0.085 0.000 1.431 134 I CB -0.992 36.914 38.000 -0.157 0.000 1.087 134 I HN 0.314 nan 8.210 nan 0.000 0.424 135 Q N 0.584 120.445 119.800 0.102 0.000 2.250 135 Q HA 0.082 4.999 4.340 0.962 0.000 0.200 135 Q C 0.944 177.137 176.000 0.322 0.000 0.941 135 Q CA 0.342 56.286 55.803 0.235 0.000 0.872 135 Q CB -0.101 28.722 28.738 0.143 0.000 0.965 135 Q HN 0.444 nan 8.270 nan 0.000 0.480 136 R N 1.582 122.184 120.500 0.169 0.000 2.537 136 R HA 0.075 4.992 4.340 0.962 0.000 0.280 136 R C 1.342 177.673 176.300 0.052 0.000 1.058 136 R CA 0.042 56.169 56.100 0.045 0.000 1.057 136 R CB 0.620 30.786 30.300 -0.223 0.000 0.973 136 R HN 0.045 nan 8.270 nan 0.000 0.438 137 K N 1.849 122.266 120.400 0.029 0.000 2.097 137 K HA -0.158 4.740 4.320 0.962 0.000 0.205 137 K C 1.142 177.786 176.600 0.074 0.000 1.050 137 K CA 1.886 58.199 56.287 0.044 0.000 0.938 137 K CB 0.004 32.501 32.500 -0.005 0.000 0.718 137 K HN 0.655 nan 8.250 nan 0.000 0.442 138 D N 0.078 120.501 120.400 0.039 0.000 2.348 138 D HA -0.101 5.117 4.640 0.962 0.000 0.216 138 D C 1.167 177.493 176.300 0.044 0.000 0.970 138 D CA 1.011 55.045 54.000 0.057 0.000 0.889 138 D CB -0.345 40.502 40.800 0.079 0.000 0.912 138 D HN 0.155 nan 8.370 nan 0.000 0.524 139 T N -3.953 110.623 114.554 0.036 0.000 3.176 139 T HA 0.104 5.032 4.350 0.962 0.000 0.263 139 T C 0.146 174.856 174.700 0.017 0.000 1.021 139 T CA -0.894 61.194 62.100 -0.020 0.000 0.905 139 T CB -0.982 67.855 68.868 -0.051 0.000 1.057 139 T HN 0.121 nan 8.240 nan 0.000 0.558 140 Y N 2.327 122.628 120.300 0.001 0.000 2.620 140 Y HA 0.385 5.512 4.550 0.962 0.000 0.330 140 Y C 1.477 177.446 175.900 0.115 0.000 1.186 140 Y CA 0.906 59.033 58.100 0.046 0.000 1.467 140 Y CB -0.071 38.422 38.460 0.054 0.000 1.262 140 Y HN 0.437 nan 8.280 nan 0.000 0.550 141 G N 5.272 113.671 108.800 -0.668 0.000 2.253 141 G HA2 -0.283 4.255 3.960 0.962 0.000 0.251 141 G HA3 -0.283 4.255 3.960 0.962 0.000 0.251 141 G C 0.064 174.979 174.900 0.025 0.000 0.998 141 G CA -0.013 44.854 45.100 -0.387 0.000 0.621 141 G HN 0.635 nan 8.290 nan 0.000 0.524 142 I N 2.022 122.557 120.570 -0.057 0.000 2.741 142 I HA 0.097 4.844 4.170 0.962 0.000 0.288 142 I C 1.379 177.408 176.117 -0.148 0.000 1.192 142 I CA 0.046 61.224 61.300 -0.203 0.000 1.426 142 I CB 0.612 38.430 38.000 -0.304 0.000 1.367 142 I HN -0.018 nan 8.210 nan 0.000 0.563 143 V N 8.260 128.123 119.914 -0.086 0.000 2.572 143 V HA 0.099 4.797 4.120 0.962 0.000 0.291 143 V C 0.601 176.585 176.094 -0.183 0.000 1.039 143 V CA -0.389 61.840 62.300 -0.119 0.000 1.055 143 V CB 0.972 32.760 31.823 -0.059 0.000 0.969 143 V HN 0.401 nan 8.190 nan 0.000 0.482 144 L N 8.090 129.183 121.223 -0.217 0.000 2.312 144 L HA 0.458 5.376 4.340 0.962 0.000 0.281 144 L C -1.938 174.819 176.870 -0.187 0.000 1.070 144 L CA -1.711 52.999 54.840 -0.218 0.000 0.805 144 L CB 1.622 43.636 42.059 -0.075 0.000 1.174 144 L HN 0.462 nan 8.230 nan 0.000 0.434 145 P HA 0.123 nan 4.420 nan 0.000 0.275 145 P C -0.693 176.493 177.300 -0.189 0.000 1.228 145 P CA -0.472 62.420 63.100 -0.346 0.000 0.786 145 P CB 1.064 32.409 31.700 -0.591 0.000 0.927 146 A N 5.054 127.731 122.820 -0.239 0.000 2.567 146 A HA 0.126 5.023 4.320 0.962 0.000 0.240 146 A C -1.209 176.003 177.584 -0.622 0.000 1.053 146 A CA -0.626 51.124 52.037 -0.477 0.000 0.755 146 A CB -1.115 17.270 19.000 -1.025 0.000 0.978 146 A HN 0.406 nan 8.150 nan 0.000 0.507 147 P HA -0.206 nan 4.420 nan 0.000 0.216 147 P C 0.836 177.696 177.300 -0.733 0.000 1.150 147 P CA 1.991 64.753 63.100 -0.564 0.000 0.843 147 P CB -0.182 31.118 31.700 -0.667 0.000 0.787 148 Y N -1.160 118.446 120.300 -1.157 0.000 2.497 148 Y HA 0.023 5.150 4.550 0.962 0.000 0.292 148 Y C 2.150 177.779 175.900 -0.451 0.000 1.137 148 Y CA 0.511 57.810 58.100 -1.334 0.000 1.285 148 Y CB -1.336 36.126 38.460 -1.664 0.000 0.991 148 Y HN 0.047 nan 8.280 nan 0.000 0.556 149 E N 0.709 120.750 120.200 -0.265 0.000 2.122 149 E HA -0.075 4.853 4.350 0.962 0.000 0.190 149 E C 1.790 178.388 176.600 -0.003 0.000 0.977 149 E CA 0.707 57.137 56.400 0.050 0.000 0.820 149 E CB 0.147 29.835 29.700 -0.019 0.000 0.770 149 E HN 0.425 nan 8.360 nan 0.000 0.462 150 I N 0.270 120.744 120.570 -0.159 0.000 2.480 150 I HA -0.137 4.610 4.170 0.962 0.000 0.251 150 I C 0.490 176.448 176.117 -0.265 0.000 1.124 150 I CA 1.070 62.218 61.300 -0.254 0.000 1.444 150 I CB -0.427 37.310 38.000 -0.437 0.000 1.098 150 I HN 0.115 nan 8.210 nan 0.000 0.428 151 Y N 1.705 122.059 120.300 0.090 0.000 2.480 151 Y HA 0.320 5.445 4.550 0.958 0.000 0.356 151 Y C -1.478 174.578 175.900 0.261 0.000 0.922 151 Y CA -2.170 56.028 58.100 0.164 0.000 1.146 151 Y CB -0.203 38.354 38.460 0.162 0.000 1.185 151 Y HN 0.030 nan 8.280 nan 0.000 0.624 152 P HA -0.225 nan 4.420 nan 0.000 0.221 152 P C 0.988 178.450 177.300 0.270 0.000 1.145 152 P CA 1.566 64.892 63.100 0.376 0.000 0.795 152 P CB 0.463 32.363 31.700 0.333 0.000 0.775 153 E N 0.354 120.658 120.200 0.173 0.000 2.478 153 E HA -0.063 4.865 4.350 0.962 0.000 0.198 153 E C 1.619 178.190 176.600 -0.048 0.000 1.046 153 E CA 0.521 56.940 56.400 0.032 0.000 0.870 153 E CB -0.872 28.828 29.700 -0.000 0.000 0.818 153 E HN 0.357 nan 8.360 nan 0.000 0.527 154 L N -1.069 120.169 121.223 0.026 0.000 2.664 154 L HA 0.280 5.197 4.340 0.962 0.000 0.233 154 L C 0.851 177.509 176.870 -0.353 0.000 1.113 154 L CA -0.053 54.657 54.840 -0.217 0.000 0.896 154 L CB 0.141 42.014 42.059 -0.309 0.000 1.163 154 L HN -0.074 nan 8.230 nan 0.000 0.497 155 F N -1.050 118.899 119.950 -0.003 0.000 2.706 155 F HA 0.320 5.423 4.527 0.959 0.000 0.313 155 F C 0.163 176.006 175.800 0.072 0.000 1.096 155 F CA -0.125 57.891 58.000 0.027 0.000 1.219 155 F CB 1.225 40.235 39.000 0.016 0.000 1.051 155 F HN -0.257 nan 8.300 nan 0.000 0.568 156 V N 0.799 120.812 119.914 0.165 0.000 2.851 156 V HA 0.385 5.082 4.120 0.962 0.000 0.307 156 V C -0.839 175.233 176.094 -0.037 0.000 1.129 156 V CA -0.946 61.420 62.300 0.111 0.000 0.932 156 V CB 1.636 33.562 31.823 0.171 0.000 1.024 156 V HN -0.008 nan 8.190 nan 0.000 0.426 157 N N 4.405 123.077 118.700 -0.048 0.000 2.374 157 N HA 0.116 5.434 4.740 0.962 0.000 0.241 157 N C 1.418 176.802 175.510 -0.210 0.000 1.262 157 N CA 0.587 53.566 53.050 -0.119 0.000 0.880 157 N CB 0.813 39.263 38.487 -0.062 0.000 1.105 157 N HN 0.798 nan 8.380 nan 0.000 0.438 158 I N -1.500 118.883 120.570 -0.312 0.000 2.530 158 I HA -0.232 4.515 4.170 0.962 0.000 0.257 158 I C 1.743 177.529 176.117 -0.552 0.000 1.179 158 I CA 1.240 62.206 61.300 -0.557 0.000 1.440 158 I CB -0.363 37.184 38.000 -0.755 0.000 1.087 158 I HN 0.488 nan 8.210 nan 0.000 0.440 159 D N 1.806 122.039 120.400 -0.278 0.000 2.117 159 D HA -0.290 4.927 4.640 0.962 0.000 0.197 159 D C 2.096 178.346 176.300 -0.084 0.000 0.987 159 D CA 2.328 56.252 54.000 -0.127 0.000 0.829 159 D CB -0.569 40.214 40.800 -0.028 0.000 0.961 159 D HN 0.541 nan 8.370 nan 0.000 0.460 160 T N -1.793 112.697 114.554 -0.107 0.000 3.043 160 T HA -0.012 4.915 4.350 0.962 0.000 0.263 160 T C 1.991 176.536 174.700 -0.259 0.000 1.094 160 T CA 1.362 63.404 62.100 -0.097 0.000 1.127 160 T CB -0.327 68.516 68.868 -0.042 0.000 0.905 160 T HN 0.036 nan 8.240 nan 0.000 0.490 161 T N 0.996 115.349 114.554 -0.334 0.000 2.777 161 T HA -0.002 4.925 4.350 0.962 0.000 0.266 161 T C 1.339 175.682 174.700 -0.595 0.000 1.040 161 T CA 1.085 62.875 62.100 -0.517 0.000 1.141 161 T CB -0.428 68.107 68.868 -0.555 0.000 0.868 161 T HN 0.397 nan 8.240 nan 0.000 0.444 162 Y N 1.664 121.712 120.300 -0.419 0.000 2.352 162 Y HA 0.085 5.211 4.550 0.959 0.000 0.292 162 Y C 2.270 178.110 175.900 -0.100 0.000 1.136 162 Y CA 0.089 58.058 58.100 -0.218 0.000 1.227 162 Y CB -0.452 37.977 38.460 -0.051 0.000 0.991 162 Y HN 0.237 nan 8.280 nan 0.000 0.545 163 K N -0.598 119.824 120.400 0.037 0.000 2.097 163 K HA -0.138 4.759 4.320 0.962 0.000 0.205 163 K C 2.083 178.687 176.600 0.006 0.000 1.050 163 K CA 1.340 57.675 56.287 0.079 0.000 0.938 163 K CB -0.181 32.427 32.500 0.181 0.000 0.718 163 K HN 0.273 nan 8.250 nan 0.000 0.442 164 M N -0.294 119.123 119.600 -0.306 0.000 2.200 164 M HA -0.094 4.963 4.480 0.962 0.000 0.265 164 M C 1.680 178.025 176.300 0.075 0.000 1.066 164 M CA 1.273 56.374 55.300 -0.333 0.000 1.127 164 M CB -0.186 32.105 32.600 -0.515 0.000 1.379 164 M HN 0.019 nan 8.290 nan 0.000 0.420 165 F N 0.584 120.534 119.950 0.001 0.000 2.095 165 F HA -0.173 4.936 4.527 0.970 0.000 0.298 165 F C 2.630 178.434 175.800 0.007 0.000 1.104 165 F CA 1.359 59.384 58.000 0.041 0.000 1.232 165 F CB -1.193 37.851 39.000 0.074 0.000 0.987 165 F HN 0.161 nan 8.300 nan 0.000 0.475 166 R N -0.012 120.615 120.500 0.211 0.000 2.091 166 R HA -0.156 4.761 4.340 0.962 0.000 0.238 166 R C 2.064 178.399 176.300 0.058 0.000 1.136 166 R CA 2.048 58.205 56.100 0.095 0.000 0.959 166 R CB -0.529 29.811 30.300 0.065 0.000 0.856 166 R HN 0.228 nan 8.270 nan 0.000 0.437 167 T N 0.844 115.435 114.554 0.063 0.000 2.708 167 T HA -0.151 4.776 4.350 0.962 0.000 0.266 167 T C 1.690 176.362 174.700 -0.047 0.000 1.037 167 T CA 1.687 63.770 62.100 -0.028 0.000 1.146 167 T CB -0.160 68.682 68.868 -0.043 0.000 0.865 167 T HN 0.145 nan 8.240 nan 0.000 0.435 168 K N 1.144 121.560 120.400 0.027 0.000 2.057 168 K HA 0.130 5.027 4.320 0.962 0.000 0.207 168 K C 2.171 178.787 176.600 0.028 0.000 1.049 168 K CA 1.333 57.647 56.287 0.045 0.000 0.931 168 K CB -0.418 32.153 32.500 0.117 0.000 0.714 168 K HN 0.321 nan 8.250 nan 0.000 0.440 169 M N 0.111 119.726 119.600 0.024 0.000 2.229 169 M HA -0.157 4.900 4.480 0.962 0.000 0.264 169 M C 1.768 178.063 176.300 -0.008 0.000 1.063 169 M CA 1.572 56.869 55.300 -0.005 0.000 1.114 169 M CB -0.103 32.485 32.600 -0.019 0.000 1.387 169 M HN 0.175 nan 8.290 nan 0.000 0.420 170 Q N -0.228 119.568 119.800 -0.007 0.000 2.425 170 Q HA -0.006 4.911 4.340 0.962 0.000 0.204 170 Q C 0.109 176.106 176.000 -0.005 0.000 0.933 170 Q CA -0.029 55.770 55.803 -0.008 0.000 0.939 170 Q CB -0.095 28.638 28.738 -0.009 0.000 1.044 170 Q HN 0.452 nan 8.270 nan 0.000 0.513 171 N N 0.161 118.857 118.700 -0.006 0.000 2.738 171 N HA -0.184 5.134 4.740 0.962 0.000 0.249 171 N C -0.428 175.089 175.510 0.012 0.000 1.047 171 N CA 1.115 54.170 53.050 0.009 0.000 0.707 171 N CB -1.113 37.386 38.487 0.021 0.000 0.937 171 N HN 0.515 nan 8.380 nan 0.000 0.545 172 G N -1.542 107.221 108.800 -0.060 0.000 2.316 172 G HA2 0.081 4.618 3.960 0.962 0.000 0.349 172 G HA3 0.081 4.618 3.960 0.962 0.000 0.349 172 G C -1.172 173.685 174.900 -0.070 0.000 1.274 172 G CA -0.465 44.597 45.100 -0.063 0.000 1.018 172 G HN 0.402 nan 8.290 nan 0.000 0.486 173 L N 0.781 122.025 121.223 0.036 0.000 2.289 173 L HA 0.504 5.422 4.340 0.962 0.000 0.285 173 L C 1.452 178.361 176.870 0.063 0.000 1.049 173 L CA -0.787 54.085 54.840 0.053 0.000 0.804 173 L CB 1.481 43.613 42.059 0.121 0.000 1.195 173 L HN 0.556 nan 8.230 nan 0.000 0.428 174 I N 1.597 122.196 120.570 0.048 0.000 2.703 174 I HA -0.030 4.718 4.170 0.962 0.000 0.259 174 I C 0.736 176.886 176.117 0.054 0.000 1.151 174 I CA 0.873 62.200 61.300 0.045 0.000 1.470 174 I CB 0.188 38.207 38.000 0.031 0.000 1.112 174 I HN 0.691 nan 8.210 nan 0.000 0.437 175 N N 1.034 119.775 118.700 0.067 0.000 2.707 175 N HA 0.169 5.487 4.740 0.962 0.000 0.249 175 N C -1.990 173.576 175.510 0.093 0.000 1.299 175 N CA -1.230 51.865 53.050 0.074 0.000 0.769 175 N CB 1.243 39.774 38.487 0.073 0.000 1.236 175 N HN -0.173 nan 8.380 nan 0.000 0.524 176 P HA -0.243 nan 4.420 nan 0.000 0.216 176 P C 0.951 178.310 177.300 0.098 0.000 1.153 176 P CA 1.272 64.434 63.100 0.104 0.000 0.858 176 P CB 0.398 32.156 31.700 0.095 0.000 0.789 177 E N -0.034 120.212 120.200 0.077 0.000 2.085 177 E HA -0.184 4.744 4.350 0.962 0.000 0.194 177 E C 2.058 178.699 176.600 0.067 0.000 0.994 177 E CA 1.378 57.814 56.400 0.061 0.000 0.801 177 E CB -0.365 29.361 29.700 0.045 0.000 0.743 177 E HN 0.168 nan 8.360 nan 0.000 0.453 178 A N 0.818 123.695 122.820 0.096 0.000 1.898 178 A HA 0.087 4.985 4.320 0.962 0.000 0.214 178 A C 2.348 180.061 177.584 0.215 0.000 1.183 178 A CA 1.219 53.335 52.037 0.133 0.000 0.622 178 A CB -0.536 18.564 19.000 0.168 0.000 0.824 178 A HN 0.368 nan 8.150 nan 0.000 0.444 179 A N -0.259 122.702 122.820 0.236 0.000 2.024 179 A HA -0.042 4.855 4.320 0.962 0.000 0.220 179 A C 2.133 179.877 177.584 0.268 0.000 1.164 179 A CA 1.755 53.980 52.037 0.314 0.000 0.643 179 A CB -0.894 18.226 19.000 0.199 0.000 0.806 179 A HN 0.384 nan 8.150 nan 0.000 0.451 180 V N 0.464 120.477 119.914 0.165 0.000 2.392 180 V HA -0.217 4.480 4.120 0.962 0.000 0.249 180 V C 2.230 178.381 176.094 0.095 0.000 1.059 180 V CA 2.046 64.443 62.300 0.162 0.000 1.051 180 V CB -0.665 31.220 31.823 0.104 0.000 0.658 180 V HN 0.536 nan 8.190 nan 0.000 0.455 181 E N -0.869 119.267 120.200 -0.107 0.000 2.472 181 E HA -0.126 4.802 4.350 0.962 0.000 0.200 181 E C 1.150 177.466 176.600 -0.473 0.000 1.046 181 E CA 0.887 57.080 56.400 -0.345 0.000 0.871 181 E CB -0.177 29.216 29.700 -0.511 0.000 0.806 181 E HN 0.839 nan 8.360 nan 0.000 0.533 182 Y N -0.837 119.554 120.300 0.152 0.000 2.584 182 Y HA 0.338 5.466 4.550 0.964 0.000 0.254 182 Y C 1.465 177.491 175.900 0.210 0.000 1.177 182 Y CA 0.032 58.228 58.100 0.160 0.000 1.216 182 Y CB 0.916 39.457 38.460 0.134 0.000 1.172 182 Y HN 0.058 nan 8.280 nan 0.000 0.529 183 G N 1.228 110.240 108.800 0.353 0.000 2.143 183 G HA2 -0.290 4.247 3.960 0.962 0.000 0.248 183 G HA3 -0.290 4.247 3.960 0.962 0.000 0.248 183 G C -0.127 174.903 174.900 0.217 0.000 0.991 183 G CA 0.015 45.299 45.100 0.306 0.000 0.689 183 G HN 0.356 nan 8.290 nan 0.000 0.522 184 I N 0.646 121.330 120.570 0.190 0.000 2.330 184 I HA 0.564 5.312 4.170 0.962 0.000 0.289 184 I C 0.078 176.221 176.117 0.045 0.000 1.001 184 I CA -1.061 60.234 61.300 -0.008 0.000 1.193 184 I CB 1.705 39.733 38.000 0.047 0.000 1.345 184 I HN -0.101 nan 8.210 nan 0.000 0.461 185 V N 5.762 125.660 119.914 -0.027 0.000 2.841 185 V HA 0.376 5.073 4.120 0.962 0.000 0.310 185 V C -0.318 175.783 176.094 0.011 0.000 1.090 185 V CA -0.974 61.361 62.300 0.057 0.000 0.930 185 V CB 2.478 34.380 31.823 0.130 0.000 1.014 185 V HN 0.610 nan 8.190 nan 0.000 0.425 186 K N 2.494 122.915 120.400 0.036 0.000 2.211 186 K HA 0.556 5.454 4.320 0.962 0.000 0.275 186 K C -0.667 175.901 176.600 -0.052 0.000 1.024 186 K CA -0.352 55.909 56.287 -0.043 0.000 0.887 186 K CB 0.987 33.465 32.500 -0.037 0.000 1.084 186 K HN 0.778 nan 8.250 nan 0.000 0.463 187 E N 4.296 124.450 120.200 -0.077 0.000 2.216 187 E HA 0.111 5.039 4.350 0.962 0.000 0.260 187 E C -0.938 175.651 176.600 -0.018 0.000 0.880 187 E CA -0.618 55.752 56.400 -0.049 0.000 0.765 187 E CB 1.296 30.954 29.700 -0.070 0.000 1.174 187 E HN 0.744 nan 8.360 nan 0.000 0.417 188 D N 2.113 122.504 120.400 -0.015 0.000 3.955 188 D HA -0.277 4.941 4.640 0.962 0.000 0.142 188 D C 0.228 176.510 176.300 -0.031 0.000 0.877 188 D CA 1.331 55.341 54.000 0.015 0.000 1.100 188 D CB -0.546 40.314 40.800 0.101 0.000 0.533 188 D HN 0.489 nan 8.370 nan 0.000 0.546 189 N N 0.153 118.850 118.700 -0.005 0.000 2.234 189 N HA 0.201 5.518 4.740 0.962 0.000 0.227 189 N C -0.900 174.397 175.510 -0.355 0.000 1.151 189 N CA 0.016 52.955 53.050 -0.184 0.000 0.865 189 N CB 0.264 38.651 38.487 -0.166 0.000 1.066 189 N HN 0.323 nan 8.380 nan 0.000 0.515 190 H N -1.079 117.845 119.070 -0.244 0.000 2.533 190 H HA 0.356 5.490 4.556 0.963 0.000 0.343 190 H C -0.879 174.235 175.328 -0.357 0.000 1.160 190 H CA -0.389 55.529 56.048 -0.218 0.000 1.218 190 H CB 0.750 30.450 29.762 -0.102 0.000 1.566 190 H HN 0.046 nan 8.280 nan 0.000 0.522 191 Y N 0.827 121.184 120.300 0.095 0.000 2.342 191 Y HA 0.394 5.522 4.550 0.963 0.000 0.338 191 Y C -0.430 175.380 175.900 -0.150 0.000 0.965 191 Y CA -0.847 57.220 58.100 -0.056 0.000 1.159 191 Y CB 1.135 39.607 38.460 0.020 0.000 1.157 191 Y HN 0.272 nan 8.280 nan 0.000 0.486 192 V N 4.777 124.578 119.914 -0.189 0.000 2.394 192 V HA 0.259 4.957 4.120 0.962 0.000 0.282 192 V C -0.941 174.873 176.094 -0.467 0.000 1.031 192 V CA -1.094 61.046 62.300 -0.266 0.000 0.881 192 V CB 0.638 32.285 31.823 -0.294 0.000 0.982 192 V HN 0.549 nan 8.190 nan 0.000 0.451 193 Y N 3.701 123.906 120.300 -0.160 0.000 2.345 193 Y HA 0.480 5.609 4.550 0.966 0.000 0.331 193 Y C -0.210 175.577 175.900 -0.189 0.000 0.959 193 Y CA -0.739 57.304 58.100 -0.095 0.000 1.204 193 Y CB 0.935 39.360 38.460 -0.059 0.000 1.135 193 Y HN 0.544 nan 8.280 nan 0.000 0.477 194 Y N 1.824 122.068 120.300 -0.093 0.000 2.496 194 Y HA 0.186 5.313 4.550 0.963 0.000 0.334 194 Y C 0.742 176.645 175.900 0.005 0.000 1.080 194 Y CA 0.348 58.377 58.100 -0.119 0.000 1.355 194 Y CB 0.916 39.196 38.460 -0.299 0.000 1.193 194 Y HN 0.438 nan 8.280 nan 0.000 0.523 195 S N 4.816 120.568 115.700 0.086 0.000 2.530 195 S HA 0.356 5.403 4.470 0.962 0.000 0.322 195 S C -0.522 174.036 174.600 -0.070 0.000 1.085 195 S CA -0.987 57.235 58.200 0.037 0.000 1.096 195 S CB 0.003 63.213 63.200 0.016 0.000 0.988 195 S HN 0.626 nan 8.310 nan 0.000 0.466 196 N N 2.657 121.340 118.700 -0.028 0.000 2.467 196 N HA 0.273 5.591 4.740 0.962 0.000 0.262 196 N C -0.743 174.685 175.510 -0.137 0.000 1.234 196 N CA 0.074 53.075 53.050 -0.082 0.000 0.952 196 N CB 0.243 38.765 38.487 0.059 0.000 1.158 196 N HN 0.538 nan 8.380 nan 0.000 0.463 197 Y N -0.041 120.340 120.300 0.134 0.000 2.298 197 Y HA -0.005 5.122 4.550 0.962 0.000 0.329 197 Y C 2.056 178.000 175.900 0.072 0.000 1.293 197 Y CA -0.578 57.585 58.100 0.106 0.000 1.388 197 Y CB 0.414 38.951 38.460 0.128 0.000 1.309 197 Y HN 0.562 nan 8.280 nan 0.000 0.544 198 S N 0.414 116.246 115.700 0.219 0.000 2.419 198 S HA -0.236 4.811 4.470 0.962 0.000 0.235 198 S C 1.396 176.018 174.600 0.037 0.000 1.019 198 S CA 1.409 59.674 58.200 0.107 0.000 0.982 198 S CB -0.642 62.624 63.200 0.110 0.000 0.789 198 S HN 0.849 nan 8.310 nan 0.000 0.490 199 N N 2.536 121.249 118.700 0.023 0.000 2.585 199 N HA 0.029 5.346 4.740 0.962 0.000 0.188 199 N C 1.189 176.701 175.510 0.003 0.000 1.102 199 N CA 1.055 54.047 53.050 -0.097 0.000 0.920 199 N CB -0.520 37.906 38.487 -0.102 0.000 0.963 199 N HN 0.636 nan 8.380 nan 0.000 0.447 200 A N -0.533 122.288 122.820 0.001 0.000 2.308 200 A HA 0.354 5.251 4.320 0.962 0.000 0.217 200 A C 1.557 179.090 177.584 -0.084 0.000 1.216 200 A CA -0.186 51.761 52.037 -0.150 0.000 0.864 200 A CB -0.040 18.905 19.000 -0.091 0.000 0.902 200 A HN 0.265 nan 8.150 nan 0.000 0.499 201 I N -2.808 117.752 120.570 -0.017 0.000 4.774 201 I HA 0.247 4.995 4.170 0.962 0.000 0.330 201 I C 0.077 176.206 176.117 0.019 0.000 1.287 201 I CA 1.036 62.337 61.300 0.002 0.000 1.311 201 I CB 1.407 39.418 38.000 0.019 0.000 1.315 201 I HN 0.019 nan 8.210 nan 0.000 0.459 202 T N -0.595 113.976 114.554 0.028 0.000 3.435 202 T HA 0.277 5.204 4.350 0.962 0.000 0.344 202 T C -1.943 172.758 174.700 0.001 0.000 1.211 202 T CA -0.212 61.922 62.100 0.056 0.000 1.104 202 T CB 0.445 69.370 68.868 0.094 0.000 1.196 202 T HN -0.019 nan 8.240 nan 0.000 0.471 203 Y N 5.955 126.208 120.300 -0.078 0.000 2.635 203 Y HA 0.282 5.410 4.550 0.963 0.000 0.373 203 Y C 0.938 176.761 175.900 -0.128 0.000 1.000 203 Y CA -1.222 56.782 58.100 -0.161 0.000 1.219 203 Y CB -0.180 38.220 38.460 -0.100 0.000 1.294 203 Y HN 0.827 nan 8.280 nan 0.000 0.612 204 Y N -0.945 119.371 120.300 0.027 0.000 2.483 204 Y HA 0.025 5.152 4.550 0.962 0.000 0.291 204 Y C 0.123 176.086 175.900 0.106 0.000 1.143 204 Y CA 0.459 58.572 58.100 0.022 0.000 1.289 204 Y CB -0.371 38.024 38.460 -0.108 0.000 0.983 204 Y HN 0.348 nan 8.280 nan 0.000 0.556 205 N N -0.955 117.728 118.700 -0.028 0.000 3.046 205 N HA 0.059 5.376 4.740 0.962 0.000 0.243 205 N C -0.082 175.447 175.510 0.032 0.000 1.452 205 N CA -0.445 52.657 53.050 0.086 0.000 0.882 205 N CB 0.537 39.114 38.487 0.149 0.000 1.425 205 N HN 0.217 nan 8.380 nan 0.000 0.517 206 E N -0.782 119.484 120.200 0.111 0.000 2.267 206 E HA -0.190 4.737 4.350 0.962 0.000 0.197 206 E C 0.304 176.926 176.600 0.037 0.000 0.998 206 E CA 1.032 57.516 56.400 0.140 0.000 0.830 206 E CB -0.217 29.555 29.700 0.120 0.000 0.751 206 E HN 0.582 nan 8.360 nan 0.000 0.491 207 E N 0.920 121.108 120.200 -0.020 0.000 2.338 207 E HA -0.147 4.781 4.350 0.962 0.000 0.197 207 E C 1.883 178.405 176.600 -0.131 0.000 1.007 207 E CA 0.566 56.945 56.400 -0.035 0.000 0.849 207 E CB -0.069 29.647 29.700 0.028 0.000 0.774 207 E HN 0.383 nan 8.360 nan 0.000 0.506 208 Q N 0.456 120.054 119.800 -0.335 0.000 2.364 208 Q HA -0.155 4.762 4.340 0.962 0.000 0.209 208 Q C 2.030 177.782 176.000 -0.414 0.000 0.977 208 Q CA 0.948 56.416 55.803 -0.557 0.000 0.885 208 Q CB -0.318 27.737 28.738 -1.138 0.000 0.941 208 Q HN 0.321 nan 8.270 nan 0.000 0.464 209 R N -0.531 119.861 120.500 -0.179 0.000 2.316 209 R HA -0.046 4.872 4.340 0.962 0.000 0.202 209 R C 1.059 177.458 176.300 0.166 0.000 1.029 209 R CA 0.695 56.871 56.100 0.127 0.000 1.018 209 R CB -0.075 30.401 30.300 0.293 0.000 0.888 209 R HN 0.009 nan 8.270 nan 0.000 0.471 210 L N 0.168 121.385 121.223 -0.011 0.000 2.607 210 L HA 0.410 5.327 4.340 0.962 0.000 0.228 210 L C 1.937 178.627 176.870 -0.301 0.000 1.123 210 L CA 0.745 55.481 54.840 -0.174 0.000 0.890 210 L CB 0.185 42.154 42.059 -0.151 0.000 1.103 210 L HN 0.349 nan 8.230 nan 0.000 0.468 211 A N 0.094 122.835 122.820 -0.133 0.000 1.958 211 A HA -0.301 4.596 4.320 0.962 0.000 0.221 211 A C 2.099 179.445 177.584 -0.397 0.000 1.178 211 A CA 2.308 54.264 52.037 -0.135 0.000 0.642 211 A CB -1.065 17.939 19.000 0.007 0.000 0.816 211 A HN 0.624 nan 8.150 nan 0.000 0.453 212 Y N -3.326 116.751 120.300 -0.372 0.000 2.483 212 Y HA 0.046 5.173 4.550 0.962 0.000 0.291 212 Y C 1.792 177.443 175.900 -0.416 0.000 1.143 212 Y CA 0.910 58.523 58.100 -0.811 0.000 1.289 212 Y CB -0.682 37.638 38.460 -0.232 0.000 0.983 212 Y HN 0.259 nan 8.280 nan 0.000 0.556 213 F N 1.975 121.301 119.950 -1.040 0.000 2.390 213 F HA 0.040 5.146 4.527 0.964 0.000 0.281 213 F C 2.514 178.124 175.800 -0.318 0.000 1.016 213 F CA 1.615 59.241 58.000 -0.624 0.000 1.286 213 F CB -0.714 37.845 39.000 -0.734 0.000 1.134 213 F HN 0.052 nan 8.300 nan 0.000 0.597 214 T N -2.208 112.220 114.554 -0.209 0.000 2.929 214 T HA -0.131 4.796 4.350 0.962 0.000 0.271 214 T C 1.360 175.965 174.700 -0.159 0.000 1.085 214 T CA 1.713 63.740 62.100 -0.122 0.000 1.125 214 T CB -0.453 68.458 68.868 0.070 0.000 0.874 214 T HN 0.445 nan 8.240 nan 0.000 0.494 215 E N 0.708 120.790 120.200 -0.197 0.000 2.498 215 E HA 0.149 5.077 4.350 0.962 0.000 0.203 215 E C -0.131 176.455 176.600 -0.024 0.000 1.013 215 E CA -0.344 56.014 56.400 -0.071 0.000 0.927 215 E CB 0.215 29.957 29.700 0.070 0.000 1.012 215 E HN 0.545 nan 8.360 nan 0.000 0.482 216 D N 1.228 121.524 120.400 -0.173 0.000 2.520 216 D HA -0.091 5.126 4.640 0.962 0.000 0.243 216 D C 1.552 177.875 176.300 0.038 0.000 1.160 216 D CA 0.078 54.045 54.000 -0.056 0.000 0.877 216 D CB 0.608 41.311 40.800 -0.162 0.000 1.150 216 D HN 0.178 nan 8.370 nan 0.000 0.494 217 I N 1.478 122.102 120.570 0.089 0.000 2.335 217 I HA -0.057 4.690 4.170 0.962 0.000 0.251 217 I C 1.876 178.106 176.117 0.187 0.000 1.129 217 I CA 1.210 62.604 61.300 0.157 0.000 1.402 217 I CB -0.565 37.231 38.000 -0.341 0.000 1.069 217 I HN 0.438 nan 8.210 nan 0.000 0.424 218 G N 1.823 110.651 108.800 0.045 0.000 2.404 218 G HA2 -0.222 4.316 3.960 0.962 0.000 0.215 218 G HA3 -0.222 4.316 3.960 0.962 0.000 0.215 218 G C 1.601 176.646 174.900 0.241 0.000 1.174 218 G CA 0.909 46.113 45.100 0.173 0.000 0.780 218 G HN 0.393 nan 8.290 nan 0.000 0.537 219 L N 1.219 122.497 121.223 0.091 0.000 2.046 219 L HA 0.007 4.924 4.340 0.962 0.000 0.208 219 L C 2.249 179.257 176.870 0.230 0.000 1.077 219 L CA 2.111 56.986 54.840 0.058 0.000 0.747 219 L CB -0.844 41.037 42.059 -0.296 0.000 0.896 219 L HN 0.192 nan 8.230 nan 0.000 0.432 220 N N -0.495 118.331 118.700 0.209 0.000 2.244 220 N HA -0.062 5.255 4.740 0.962 0.000 0.183 220 N C 1.820 177.609 175.510 0.466 0.000 1.016 220 N CA 1.242 54.446 53.050 0.257 0.000 0.866 220 N CB -0.312 38.234 38.487 0.098 0.000 0.980 220 N HN 0.507 nan 8.380 nan 0.000 0.430 221 A N 0.062 123.215 122.820 0.555 0.000 1.930 221 A HA -0.182 4.715 4.320 0.962 0.000 0.217 221 A C 1.996 179.854 177.584 0.456 0.000 1.175 221 A CA 1.035 53.318 52.037 0.411 0.000 0.627 221 A CB -1.004 18.189 19.000 0.322 0.000 0.815 221 A HN 0.475 nan 8.150 nan 0.000 0.443 222 Y N -1.018 119.565 120.300 0.473 0.000 2.151 222 Y HA -0.323 4.804 4.550 0.962 0.000 0.284 222 Y C 2.139 178.415 175.900 0.626 0.000 1.166 222 Y CA 1.977 60.422 58.100 0.575 0.000 1.163 222 Y CB -0.708 38.018 38.460 0.443 0.000 0.974 222 Y HN 0.471 nan 8.280 nan 0.000 0.511 223 Y N -1.024 119.466 120.300 0.316 0.000 2.263 223 Y HA -0.256 4.872 4.550 0.963 0.000 0.292 223 Y C 2.346 178.453 175.900 0.344 0.000 1.130 223 Y CA 1.213 59.468 58.100 0.259 0.000 1.179 223 Y CB -0.515 38.078 38.460 0.223 0.000 0.998 223 Y HN 0.227 nan 8.280 nan 0.000 0.532 224 F N -0.247 119.805 119.950 0.170 0.000 2.134 224 F HA -0.280 4.825 4.527 0.962 0.000 0.299 224 F C 1.590 177.345 175.800 -0.074 0.000 1.097 224 F CA 1.496 59.490 58.000 -0.010 0.000 1.264 224 F CB -0.544 38.399 39.000 -0.095 0.000 1.001 224 F HN 0.004 nan 8.300 nan 0.000 0.479 225 F N -0.365 119.675 119.950 0.150 0.000 2.171 225 F HA -0.154 4.951 4.527 0.964 0.000 0.300 225 F C 2.208 178.003 175.800 -0.008 0.000 1.090 225 F CA 1.211 59.267 58.000 0.093 0.000 1.293 225 F CB -1.466 37.757 39.000 0.371 0.000 1.013 225 F HN 0.112 nan 8.300 nan 0.000 0.486 226 F N 0.259 120.162 119.950 -0.078 0.000 2.126 226 F HA -0.242 4.862 4.527 0.962 0.000 0.299 226 F C 2.695 178.261 175.800 -0.389 0.000 1.096 226 F CA 2.160 59.940 58.000 -0.367 0.000 1.255 226 F CB -0.820 37.686 39.000 -0.823 0.000 0.997 226 F HN 0.078 nan 8.300 nan 0.000 0.479 227 H N 0.804 119.433 119.070 -0.735 0.000 2.276 227 H HA -0.135 4.998 4.556 0.961 0.000 0.301 227 H C 2.242 177.082 175.328 -0.812 0.000 1.073 227 H CA 2.790 58.214 56.048 -1.040 0.000 1.311 227 H CB -0.774 28.090 29.762 -1.497 0.000 1.379 227 H HN 0.400 nan 8.280 nan 0.000 0.494 228 I N -1.715 118.318 120.570 -0.896 0.000 2.454 228 I HA -0.215 4.533 4.170 0.962 0.000 0.254 228 I C 2.226 178.063 176.117 -0.466 0.000 1.156 228 I CA 1.712 62.530 61.300 -0.804 0.000 1.433 228 I CB -0.658 36.918 38.000 -0.707 0.000 1.082 228 I HN 0.262 nan 8.210 nan 0.000 0.432 229 H N 1.784 120.658 119.070 -0.327 0.000 2.387 229 H HA 0.057 5.190 4.556 0.963 0.000 0.299 229 H C 0.289 175.506 175.328 -0.185 0.000 1.090 229 H CA 1.292 57.287 56.048 -0.089 0.000 1.332 229 H CB 0.399 30.143 29.762 -0.030 0.000 1.386 229 H HN 0.410 nan 8.280 nan 0.000 0.516 230 L N 1.015 122.065 121.223 -0.288 0.000 2.588 230 L HA 0.338 5.256 4.340 0.962 0.000 0.256 230 L C -2.869 173.590 176.870 -0.686 0.000 1.083 230 L CA -1.462 53.146 54.840 -0.386 0.000 0.909 230 L CB 1.449 43.293 42.059 -0.358 0.000 1.121 230 L HN -0.196 nan 8.230 nan 0.000 0.470 231 P HA 0.148 nan 4.420 nan 0.000 0.267 231 P C 0.806 177.584 177.300 -0.868 0.000 1.200 231 P CA -0.033 62.258 63.100 -1.348 0.000 0.772 231 P CB 0.304 30.653 31.700 -2.252 0.000 0.855 232 F N 1.491 121.248 119.950 -0.321 0.000 2.269 232 F HA -0.088 5.016 4.527 0.961 0.000 0.301 232 F C 1.596 177.412 175.800 0.028 0.000 1.082 232 F CA 0.431 58.410 58.000 -0.035 0.000 1.360 232 F CB -1.371 37.757 39.000 0.214 0.000 1.041 232 F HN 0.395 nan 8.300 nan 0.000 0.512 233 W N -1.288 119.693 121.300 -0.531 0.000 2.800 233 W HA 0.100 5.338 4.660 0.964 0.000 0.249 233 W C -0.069 176.467 176.519 0.028 0.000 1.294 233 W CA -0.758 56.468 57.345 -0.199 0.000 1.402 233 W CB -1.011 28.213 29.460 -0.395 0.000 1.126 233 W HN 0.129 nan 8.180 nan 0.000 0.652 234 W N 2.780 123.811 121.300 -0.449 0.000 2.578 234 W HA 0.451 5.691 4.660 0.966 0.000 0.346 234 W C 0.286 176.707 176.519 -0.165 0.000 1.075 234 W CA -1.661 55.513 57.345 -0.284 0.000 1.233 234 W CB 1.338 30.332 29.460 -0.777 0.000 1.358 234 W HN -0.383 nan 8.180 nan 0.000 0.574 235 T N 2.408 116.755 114.554 -0.346 0.000 2.860 235 T HA 0.385 5.312 4.350 0.962 0.000 0.299 235 T C 0.830 175.211 174.700 -0.532 0.000 1.045 235 T CA 0.362 62.244 62.100 -0.364 0.000 1.071 235 T CB 0.951 69.634 68.868 -0.308 0.000 0.985 235 T HN 0.574 nan 8.240 nan 0.000 0.537 236 A N 2.672 125.316 122.820 -0.294 0.000 2.307 236 A HA 0.230 5.127 4.320 0.962 0.000 0.218 236 A C 1.808 179.300 177.584 -0.154 0.000 1.228 236 A CA 0.678 52.589 52.037 -0.209 0.000 0.857 236 A CB -0.646 18.263 19.000 -0.152 0.000 0.897 236 A HN 0.957 nan 8.150 nan 0.000 0.495 237 E N 1.651 121.699 120.200 -0.253 0.000 2.086 237 E HA -0.293 4.634 4.350 0.962 0.000 0.205 237 E C 1.857 178.375 176.600 -0.136 0.000 1.027 237 E CA 2.165 58.463 56.400 -0.170 0.000 0.830 237 E CB -0.285 29.306 29.700 -0.182 0.000 0.751 237 E HN 0.628 nan 8.360 nan 0.000 0.456 238 K N -0.933 119.326 120.400 -0.235 0.000 2.173 238 K HA -0.216 4.682 4.320 0.962 0.000 0.207 238 K C 0.862 177.281 176.600 -0.302 0.000 1.046 238 K CA 1.626 57.777 56.287 -0.226 0.000 0.929 238 K CB -0.309 32.032 32.500 -0.265 0.000 0.720 238 K HN 0.302 nan 8.250 nan 0.000 0.453 239 Y N 0.600 120.869 120.300 -0.052 0.000 2.537 239 Y HA 0.189 5.316 4.550 0.962 0.000 0.303 239 Y C 1.550 177.435 175.900 -0.025 0.000 1.176 239 Y CA 0.075 58.169 58.100 -0.011 0.000 1.273 239 Y CB -0.006 38.448 38.460 -0.010 0.000 1.110 239 Y HN 0.343 nan 8.280 nan 0.000 0.518 240 G N 1.256 110.083 108.800 0.044 0.000 2.704 240 G HA2 -0.519 4.019 3.960 0.962 0.000 0.344 240 G HA3 -0.519 4.019 3.960 0.962 0.000 0.344 240 G C 1.583 176.505 174.900 0.038 0.000 1.200 240 G CA 1.226 46.344 45.100 0.030 0.000 0.962 240 G HN 0.413 nan 8.290 nan 0.000 0.552 241 N N 0.474 119.201 118.700 0.044 0.000 2.149 241 N HA -0.083 5.234 4.740 0.962 0.000 0.188 241 N C 2.285 177.813 175.510 0.029 0.000 1.019 241 N CA 1.613 54.685 53.050 0.038 0.000 0.857 241 N CB -0.424 38.088 38.487 0.042 0.000 0.997 241 N HN 0.478 nan 8.380 nan 0.000 0.426 242 L N 2.189 123.429 121.223 0.029 0.000 2.051 242 L HA -0.214 4.704 4.340 0.962 0.000 0.214 242 L C 2.276 179.118 176.870 -0.048 0.000 1.076 242 L CA 1.821 56.636 54.840 -0.041 0.000 0.758 242 L CB -0.583 41.398 42.059 -0.129 0.000 0.890 242 L HN 0.088 nan 8.230 nan 0.000 0.433 243 K N -0.678 119.707 120.400 -0.025 0.000 2.059 243 K HA -0.284 4.613 4.320 0.962 0.000 0.212 243 K C 1.881 178.478 176.600 -0.005 0.000 1.050 243 K CA 2.208 58.477 56.287 -0.031 0.000 0.927 243 K CB -0.101 32.384 32.500 -0.025 0.000 0.714 243 K HN 0.362 nan 8.250 nan 0.000 0.447 244 E N -0.188 120.022 120.200 0.016 0.000 2.274 244 E HA -0.072 4.855 4.350 0.962 0.000 0.194 244 E C 1.013 177.648 176.600 0.059 0.000 0.996 244 E CA 0.908 57.331 56.400 0.038 0.000 0.840 244 E CB 0.211 29.937 29.700 0.043 0.000 0.772 244 E HN 0.245 nan 8.360 nan 0.000 0.491 245 R N -0.543 119.987 120.500 0.050 0.000 2.546 245 R HA 0.285 5.203 4.340 0.962 0.000 0.320 245 R C 1.573 177.923 176.300 0.083 0.000 1.021 245 R CA -0.186 55.963 56.100 0.082 0.000 1.088 245 R CB 0.333 30.677 30.300 0.073 0.000 1.278 245 R HN -0.042 nan 8.270 nan 0.000 0.557 246 R N 0.758 121.285 120.500 0.044 0.000 2.096 246 R HA -0.135 4.783 4.340 0.962 0.000 0.240 246 R C 1.961 178.364 176.300 0.172 0.000 1.139 246 R CA 2.040 58.161 56.100 0.036 0.000 0.952 246 R CB -0.423 29.869 30.300 -0.014 0.000 0.854 246 R HN 0.337 nan 8.270 nan 0.000 0.436 247 G N 0.181 109.101 108.800 0.201 0.000 2.422 247 G HA2 -0.311 4.226 3.960 0.962 0.000 0.218 247 G HA3 -0.311 4.226 3.960 0.962 0.000 0.218 247 G C 1.253 176.461 174.900 0.514 0.000 1.146 247 G CA 0.814 46.127 45.100 0.355 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 E N -0.433 119.999 120.200 0.387 0.000 2.077 248 E HA -0.143 4.784 4.350 0.962 0.000 0.193 248 E C 2.337 179.178 176.600 0.401 0.000 0.989 248 E CA 0.878 57.504 56.400 0.377 0.000 0.800 248 E CB -0.179 29.681 29.700 0.267 0.000 0.746 248 E HN 0.387 nan 8.360 nan 0.000 0.452 249 M N 0.118 119.922 119.600 0.340 0.000 2.229 249 M HA -0.176 4.881 4.480 0.962 0.000 0.264 249 M C 1.923 178.529 176.300 0.510 0.000 1.063 249 M CA 1.374 56.899 55.300 0.374 0.000 1.114 249 M CB -0.499 32.211 32.600 0.182 0.000 1.387 249 M HN 0.215 nan 8.290 nan 0.000 0.420 250 Y N 0.397 120.940 120.300 0.405 0.000 2.145 250 Y HA -0.324 4.804 4.550 0.962 0.000 0.286 250 Y C 2.527 178.718 175.900 0.485 0.000 1.145 250 Y CA 2.713 61.127 58.100 0.522 0.000 1.148 250 Y CB -0.796 37.999 38.460 0.559 0.000 0.981 250 Y HN 0.537 nan 8.280 nan 0.000 0.507 251 H N -1.193 118.102 119.070 0.375 0.000 2.321 251 H HA -0.261 4.872 4.556 0.963 0.000 0.300 251 H C 2.147 177.530 175.328 0.092 0.000 1.087 251 H CA 2.355 58.358 56.048 -0.074 0.000 1.319 251 H CB -0.980 28.375 29.762 -0.678 0.000 1.379 251 H HN 0.547 nan 8.280 nan 0.000 0.501 252 Y N -0.462 119.868 120.300 0.049 0.000 2.114 252 Y HA -0.282 4.845 4.550 0.962 0.000 0.284 252 Y C 2.265 178.159 175.900 -0.011 0.000 1.143 252 Y CA 1.876 60.004 58.100 0.047 0.000 1.135 252 Y CB -0.644 37.953 38.460 0.228 0.000 0.980 252 Y HN 0.308 nan 8.280 nan 0.000 0.499 253 F N -0.126 119.770 119.950 -0.090 0.000 2.046 253 F HA -0.328 4.777 4.527 0.963 0.000 0.297 253 F C 1.926 177.425 175.800 -0.502 0.000 1.123 253 F CA 2.078 59.854 58.000 -0.373 0.000 1.199 253 F CB -1.115 37.521 39.000 -0.607 0.000 0.972 253 F HN 0.141 nan 8.300 nan 0.000 0.474 254 Y N -0.065 120.012 120.300 -0.373 0.000 2.242 254 Y HA -0.214 4.913 4.550 0.962 0.000 0.291 254 Y C 2.394 178.053 175.900 -0.402 0.000 1.137 254 Y CA 1.510 59.349 58.100 -0.436 0.000 1.181 254 Y CB -0.658 37.608 38.460 -0.323 0.000 0.989 254 Y HN 0.189 nan 8.280 nan 0.000 0.527 255 D N -0.774 119.452 120.400 -0.290 0.000 2.117 255 D HA -0.181 5.036 4.640 0.962 0.000 0.197 255 D C 2.053 178.196 176.300 -0.262 0.000 0.987 255 D CA 1.213 55.028 54.000 -0.308 0.000 0.829 255 D CB 0.120 40.632 40.800 -0.479 0.000 0.961 255 D HN 0.147 nan 8.370 nan 0.000 0.460 256 Q N -0.122 119.473 119.800 -0.341 0.000 2.050 256 Q HA -0.126 4.791 4.340 0.962 0.000 0.202 256 Q C 2.310 178.233 176.000 -0.128 0.000 0.980 256 Q CA 0.668 56.347 55.803 -0.208 0.000 0.840 256 Q CB -0.627 27.864 28.738 -0.413 0.000 0.898 256 Q HN 0.367 nan 8.270 nan 0.000 0.424 257 L N 0.405 121.453 121.223 -0.291 0.000 2.017 257 L HA -0.150 4.767 4.340 0.962 0.000 0.208 257 L C 2.000 178.841 176.870 -0.048 0.000 1.073 257 L CA 1.423 56.149 54.840 -0.190 0.000 0.745 257 L CB -0.751 41.066 42.059 -0.403 0.000 0.894 257 L HN 0.107 nan 8.230 nan 0.000 0.432 258 L N -0.609 120.575 121.223 -0.064 0.000 2.083 258 L HA -0.150 4.768 4.340 0.962 0.000 0.209 258 L C 2.499 179.338 176.870 -0.051 0.000 1.083 258 L CA 2.046 56.901 54.840 0.025 0.000 0.752 258 L CB -1.615 40.424 42.059 -0.034 0.000 0.899 258 L HN 0.307 nan 8.230 nan 0.000 0.433 259 T N -1.322 113.106 114.554 -0.210 0.000 2.777 259 T HA -0.208 4.720 4.350 0.962 0.000 0.266 259 T C 2.064 176.269 174.700 -0.825 0.000 1.040 259 T CA 1.376 63.226 62.100 -0.417 0.000 1.141 259 T CB -0.056 68.566 68.868 -0.410 0.000 0.868 259 T HN 0.095 nan 8.240 nan 0.000 0.444 260 R N 0.415 120.462 120.500 -0.755 0.000 2.096 260 R HA -0.065 4.852 4.340 0.962 0.000 0.235 260 R C 2.025 178.026 176.300 -0.498 0.000 1.127 260 R CA 1.505 57.048 56.100 -0.927 0.000 0.968 260 R CB -1.036 28.812 30.300 -0.753 0.000 0.861 260 R HN 0.612 nan 8.270 nan 0.000 0.440 261 Y N -0.572 119.529 120.300 -0.332 0.000 2.200 261 Y HA -0.274 4.854 4.550 0.963 0.000 0.290 261 Y C 2.028 177.744 175.900 -0.307 0.000 1.137 261 Y CA 1.979 59.901 58.100 -0.297 0.000 1.163 261 Y CB -0.463 37.889 38.460 -0.180 0.000 0.988 261 Y HN 0.257 nan 8.280 nan 0.000 0.518 262 Y N -0.382 119.693 120.300 -0.375 0.000 2.165 262 Y HA -0.349 4.778 4.550 0.962 0.000 0.286 262 Y C 1.875 177.658 175.900 -0.195 0.000 1.155 262 Y CA 1.543 59.444 58.100 -0.332 0.000 1.164 262 Y CB -0.506 37.833 38.460 -0.201 0.000 0.978 262 Y HN 0.138 nan 8.280 nan 0.000 0.513 263 F N 0.897 120.565 119.950 -0.470 0.000 2.126 263 F HA -0.203 4.902 4.527 0.963 0.000 0.299 263 F C 2.429 177.913 175.800 -0.528 0.000 1.096 263 F CA 1.732 59.458 58.000 -0.456 0.000 1.255 263 F CB -1.312 37.411 39.000 -0.461 0.000 0.997 263 F HN 0.184 nan 8.300 nan 0.000 0.479 264 E N 0.172 120.078 120.200 -0.490 0.000 2.150 264 E HA -0.145 4.782 4.350 0.962 0.000 0.193 264 E C 2.297 178.572 176.600 -0.541 0.000 0.985 264 E CA 0.960 56.987 56.400 -0.622 0.000 0.814 264 E CB -0.057 29.005 29.700 -1.063 0.000 0.752 264 E HN 0.257 nan 8.360 nan 0.000 0.466 265 R N -0.567 119.575 120.500 -0.597 0.000 2.075 265 R HA -0.085 4.832 4.340 0.962 0.000 0.232 265 R C 2.077 178.130 176.300 -0.412 0.000 1.126 265 R CA 0.924 56.740 56.100 -0.473 0.000 0.963 265 R CB -0.356 29.689 30.300 -0.425 0.000 0.858 265 R HN 0.153 nan 8.270 nan 0.000 0.435 266 L N 0.847 121.749 121.223 -0.535 0.000 2.012 266 L HA -0.180 4.737 4.340 0.962 0.000 0.210 266 L C 2.607 178.924 176.870 -0.921 0.000 1.073 266 L CA 2.315 56.787 54.840 -0.614 0.000 0.748 266 L CB -1.219 40.420 42.059 -0.701 0.000 0.891 266 L HN 0.358 nan 8.230 nan 0.000 0.431 267 T N -4.341 109.607 114.554 -1.010 0.000 3.072 267 T HA -0.063 4.864 4.350 0.962 0.000 0.266 267 T C 1.405 175.852 174.700 -0.422 0.000 1.127 267 T CA 0.861 62.330 62.100 -1.052 0.000 1.107 267 T CB -0.312 68.184 68.868 -0.620 0.000 0.910 267 T HN 0.282 nan 8.240 nan 0.000 0.513 268 N N 0.760 119.280 118.700 -0.300 0.000 2.203 268 N HA 0.216 5.533 4.740 0.962 0.000 0.207 268 N C 1.209 176.673 175.510 -0.077 0.000 1.130 268 N CA 0.587 53.576 53.050 -0.101 0.000 0.861 268 N CB 0.727 39.178 38.487 -0.061 0.000 1.005 268 N HN 0.644 nan 8.380 nan 0.000 0.507 269 G N 1.466 110.193 108.800 -0.123 0.000 2.221 269 G HA2 -0.244 4.293 3.960 0.962 0.000 0.265 269 G HA3 -0.244 4.293 3.960 0.962 0.000 0.265 269 G C 0.510 175.384 174.900 -0.044 0.000 1.041 269 G CA 0.082 45.149 45.100 -0.056 0.000 0.807 269 G HN 0.365 nan 8.290 nan 0.000 0.502 270 L N -0.110 121.063 121.223 -0.083 0.000 2.728 270 L HA 0.424 5.342 4.340 0.962 0.000 0.238 270 L C 1.952 178.804 176.870 -0.030 0.000 1.143 270 L CA 0.135 54.941 54.840 -0.057 0.000 0.937 270 L CB -0.229 41.772 42.059 -0.096 0.000 1.225 270 L HN 0.821 nan 8.230 nan 0.000 0.507 271 G N 1.127 109.920 108.800 -0.011 0.000 2.606 271 G HA2 -0.348 4.190 3.960 0.962 0.000 0.285 271 G HA3 -0.348 4.190 3.960 0.962 0.000 0.285 271 G C 0.299 175.307 174.900 0.181 0.000 1.311 271 G CA 0.069 45.219 45.100 0.084 0.000 0.922 271 G HN 0.378 nan 8.290 nan 0.000 0.559 272 T N -1.211 113.446 114.554 0.171 0.000 2.855 272 T HA 0.420 5.348 4.350 0.962 0.000 0.322 272 T C 1.125 175.833 174.700 0.014 0.000 1.088 272 T CA 0.158 62.278 62.100 0.034 0.000 1.104 272 T CB 0.447 69.259 68.868 -0.093 0.000 0.996 272 T HN 0.786 nan 8.240 nan 0.000 0.549 273 I N 3.101 123.654 120.570 -0.029 0.000 2.587 273 I HA 0.150 4.898 4.170 0.962 0.000 0.284 273 I C -1.813 174.317 176.117 0.022 0.000 1.134 273 I CA -1.862 59.470 61.300 0.052 0.000 1.410 273 I CB 0.117 38.163 38.000 0.075 0.000 1.392 273 I HN 0.499 nan 8.210 nan 0.000 0.545 274 P HA 0.059 nan 4.420 nan 0.000 0.267 274 P C -0.615 176.717 177.300 0.054 0.000 1.200 274 P CA 0.002 63.128 63.100 0.044 0.000 0.772 274 P CB 0.542 32.275 31.700 0.055 0.000 0.855 275 E N 1.311 121.527 120.200 0.027 0.000 2.222 275 E HA 0.519 5.447 4.350 0.962 0.000 0.272 275 E C -0.511 176.123 176.600 0.058 0.000 0.982 275 E CA -0.449 55.942 56.400 -0.015 0.000 0.842 275 E CB 1.086 30.725 29.700 -0.102 0.000 1.144 275 E HN 0.391 nan 8.360 nan 0.000 0.397 276 F N -1.323 118.519 119.950 -0.180 0.000 2.706 276 F HA 0.714 5.819 4.527 0.963 0.000 0.328 276 F C -0.616 175.043 175.800 -0.235 0.000 1.123 276 F CA -1.132 56.753 58.000 -0.192 0.000 0.978 276 F CB 1.358 40.209 39.000 -0.247 0.000 1.404 276 F HN 0.257 nan 8.300 nan 0.000 0.497 277 S N -0.777 114.856 115.700 -0.111 0.000 2.548 277 S HA 0.357 5.404 4.470 0.962 0.000 0.286 277 S C -0.906 173.714 174.600 0.034 0.000 1.098 277 S CA -0.750 57.361 58.200 -0.148 0.000 0.930 277 S CB 0.786 64.017 63.200 0.052 0.000 1.070 277 S HN 0.774 nan 8.310 nan 0.000 0.480 278 W N 1.972 123.341 121.300 0.114 0.000 2.937 278 W HA 0.175 5.412 4.660 0.962 0.000 0.245 278 W C 0.259 176.614 176.519 -0.272 0.000 1.306 278 W CA -0.278 57.042 57.345 -0.042 0.000 1.470 278 W CB -0.014 29.322 29.460 -0.207 0.000 1.132 278 W HN 0.745 nan 8.180 nan 0.000 0.675 279 Y N -0.612 119.815 120.300 0.212 0.000 2.555 279 Y HA 0.298 5.426 4.550 0.963 0.000 0.259 279 Y C 0.555 176.466 175.900 0.018 0.000 1.179 279 Y CA -0.207 57.885 58.100 -0.013 0.000 1.230 279 Y CB -0.084 38.291 38.460 -0.141 0.000 1.146 279 Y HN -0.345 nan 8.280 nan 0.000 0.526 280 S N -0.501 115.315 115.700 0.193 0.000 2.595 280 S HA 0.458 5.506 4.470 0.962 0.000 0.281 280 S C -2.827 171.869 174.600 0.160 0.000 1.117 280 S CA -1.501 56.796 58.200 0.162 0.000 0.873 280 S CB 1.884 65.171 63.200 0.144 0.000 1.108 280 S HN -0.234 nan 8.310 nan 0.000 0.477 281 P HA 0.066 nan 4.420 nan 0.000 0.264 281 P C -1.042 176.354 177.300 0.159 0.000 1.183 281 P CA -0.110 63.087 63.100 0.162 0.000 0.763 281 P CB 0.249 32.090 31.700 0.235 0.000 0.807 282 V N 4.949 124.942 119.914 0.131 0.000 2.427 282 V HA 0.036 4.733 4.120 0.962 0.000 0.268 282 V C 1.830 177.906 176.094 -0.029 0.000 1.046 282 V CA 0.118 62.452 62.300 0.057 0.000 0.970 282 V CB 0.638 32.479 31.823 0.029 0.000 1.001 282 V HN 0.635 nan 8.190 nan 0.000 0.476 283 K N 3.735 124.062 120.400 -0.122 0.000 2.009 283 K HA -0.125 4.773 4.320 0.962 0.000 0.210 283 K C 1.042 177.362 176.600 -0.467 0.000 1.049 283 K CA 1.713 57.727 56.287 -0.455 0.000 0.929 283 K CB -0.055 32.271 32.500 -0.289 0.000 0.714 283 K HN 0.795 nan 8.250 nan 0.000 0.440 284 T N -0.409 114.025 114.554 -0.200 0.000 2.723 284 T HA 0.467 5.394 4.350 0.962 0.000 0.297 284 T C 0.351 175.049 174.700 -0.004 0.000 0.925 284 T CA -0.750 61.302 62.100 -0.080 0.000 1.030 284 T CB 1.391 70.255 68.868 -0.006 0.000 0.905 284 T HN 0.286 nan 8.240 nan 0.000 0.502 285 G N 1.537 110.377 108.800 0.068 0.000 2.557 285 G HA2 0.520 5.058 3.960 0.962 0.000 0.292 285 G HA3 0.520 5.058 3.960 0.962 0.000 0.292 285 G C -1.066 173.958 174.900 0.206 0.000 1.237 285 G CA -0.690 44.446 45.100 0.059 0.000 0.978 285 G HN 1.022 nan 8.290 nan 0.000 0.498 286 H N -1.850 117.129 119.070 -0.151 0.000 2.954 286 H HA 0.498 5.631 4.556 0.962 0.000 0.361 286 H C -2.030 173.048 175.328 -0.417 0.000 1.122 286 H CA -0.918 55.095 56.048 -0.058 0.000 1.217 286 H CB 1.402 31.168 29.762 0.007 0.000 1.776 286 H HN 0.366 nan 8.280 nan 0.000 0.533 287 Y N 4.831 124.530 120.300 -1.002 0.000 2.686 287 Y HA 0.324 5.451 4.550 0.962 0.000 0.331 287 Y C -2.330 173.210 175.900 -0.601 0.000 0.996 287 Y CA -2.659 55.012 58.100 -0.715 0.000 1.293 287 Y CB 1.270 39.317 38.460 -0.688 0.000 1.092 287 Y HN 0.527 nan 8.280 nan 0.000 0.524 288 P HA 0.117 nan 4.420 nan 0.000 0.266 288 P C 0.077 177.293 177.300 -0.140 0.000 1.215 288 P CA 0.157 63.153 63.100 -0.174 0.000 0.763 288 P CB 0.747 32.467 31.700 0.033 0.000 0.806 289 L N 3.672 124.815 121.223 -0.134 0.000 2.968 289 L HA 0.192 5.110 4.340 0.962 0.000 0.235 289 L C -0.096 176.626 176.870 -0.247 0.000 1.323 289 L CA -0.070 54.691 54.840 -0.132 0.000 1.159 289 L CB -0.444 41.570 42.059 -0.075 0.000 1.523 289 L HN 0.288 nan 8.230 nan 0.000 0.468 290 L N -0.850 120.135 121.223 -0.397 0.000 2.301 290 L HA 0.681 5.599 4.340 0.962 0.000 0.264 290 L C 0.109 176.676 176.870 -0.504 0.000 1.016 290 L CA -0.170 54.279 54.840 -0.651 0.000 0.821 290 L CB 2.097 43.398 42.059 -1.262 0.000 1.346 290 L HN -0.123 nan 8.230 nan 0.000 0.429 291 T N -0.491 113.882 114.554 -0.301 0.000 2.883 291 T HA 0.721 5.648 4.350 0.962 0.000 0.301 291 T C -0.610 174.222 174.700 0.220 0.000 1.158 291 T CA -0.119 62.039 62.100 0.096 0.000 1.007 291 T CB 1.321 70.228 68.868 0.066 0.000 1.186 291 T HN 0.810 nan 8.240 nan 0.000 0.499 292 S N 1.387 117.248 115.700 0.268 0.000 2.768 292 S HA 0.504 5.552 4.470 0.962 0.000 0.300 292 S C 0.356 174.994 174.600 0.064 0.000 1.122 292 S CA -0.521 57.763 58.200 0.141 0.000 0.995 292 S CB 0.377 63.664 63.200 0.145 0.000 1.195 292 S HN 0.671 nan 8.310 nan 0.000 0.547 293 Y N -0.562 119.819 120.300 0.134 0.000 2.516 293 Y HA 0.170 5.336 4.550 1.028 0.000 0.291 293 Y C 1.224 176.890 175.900 -0.390 0.000 1.131 293 Y CA 0.643 58.682 58.100 -0.101 0.000 1.281 293 Y CB -0.484 37.874 38.460 -0.169 0.000 1.013 293 Y HN 0.670 nan 8.280 nan 0.000 0.554 294 Y N -2.338 118.069 120.300 0.177 0.000 2.467 294 Y HA 0.267 5.374 4.550 0.928 0.000 0.259 294 Y C 0.993 176.914 175.900 0.035 0.000 1.084 294 Y CA 0.290 58.434 58.100 0.073 0.000 1.275 294 Y CB 0.939 39.410 38.460 0.019 0.000 1.208 294 Y HN -0.203 nan 8.280 nan 0.000 0.511 295 T N -0.572 114.083 114.554 0.168 0.000 2.802 295 T HA 0.428 5.356 4.350 0.962 0.000 0.311 295 T C -3.069 171.722 174.700 0.152 0.000 1.405 295 T CA -1.920 60.252 62.100 0.120 0.000 1.016 295 T CB 1.466 70.374 68.868 0.067 0.000 1.352 295 T HN -0.368 nan 8.240 nan 0.000 0.498 296 P HA 0.471 nan 4.420 nan 0.000 0.276 296 P C -0.730 176.740 177.300 0.284 0.000 1.261 296 P CA -0.516 62.705 63.100 0.201 0.000 0.800 296 P CB 0.272 32.051 31.700 0.132 0.000 1.066 297 F N -0.165 119.799 119.950 0.023 0.000 2.410 297 F HA 0.155 5.257 4.527 0.958 0.000 0.334 297 F C 1.426 177.225 175.800 -0.002 0.000 1.134 297 F CA -0.245 57.778 58.000 0.040 0.000 1.227 297 F CB -0.144 38.887 39.000 0.051 0.000 1.194 297 F HN 0.218 nan 8.300 nan 0.000 0.571 298 S N 1.920 117.682 115.700 0.102 0.000 2.584 298 S HA 0.357 5.405 4.470 0.962 0.000 0.270 298 S C -0.639 173.918 174.600 -0.071 0.000 1.346 298 S CA -0.812 57.388 58.200 -0.000 0.000 1.018 298 S CB 0.666 63.841 63.200 -0.041 0.000 0.899 298 S HN 0.618 nan 8.310 nan 0.000 0.542 299 Q N 0.356 120.037 119.800 -0.198 0.000 2.365 299 Q HA 0.485 5.402 4.340 0.962 0.000 0.269 299 Q C -0.751 174.932 176.000 -0.529 0.000 1.061 299 Q CA -0.670 54.871 55.803 -0.437 0.000 0.816 299 Q CB 2.142 30.559 28.738 -0.535 0.000 1.325 299 Q HN 0.677 nan 8.270 nan 0.000 0.446 300 R N 3.257 123.365 120.500 -0.653 0.000 2.310 300 R HA 0.361 5.279 4.340 0.962 0.000 0.316 300 R C -2.563 173.423 176.300 -0.522 0.000 1.004 300 R CA -1.847 53.882 56.100 -0.618 0.000 0.900 300 R CB 0.967 30.952 30.300 -0.524 0.000 1.152 300 R HN 0.453 nan 8.270 nan 0.000 0.513 301 P HA -0.005 nan 4.420 nan 0.000 0.271 301 P C -0.858 176.496 177.300 0.091 0.000 1.244 301 P CA -0.121 62.964 63.100 -0.024 0.000 0.793 301 P CB 0.915 32.694 31.700 0.131 0.000 0.984 302 N N -0.093 118.726 118.700 0.198 0.000 2.453 302 N HA 0.099 5.416 4.740 0.962 0.000 0.253 302 N C -0.360 175.278 175.510 0.213 0.000 1.252 302 N CA -0.143 52.969 53.050 0.103 0.000 0.917 302 N CB -0.503 38.087 38.487 0.170 0.000 1.117 302 N HN 0.322 nan 8.380 nan 0.000 0.442 303 F N -0.641 119.405 119.950 0.160 0.000 3.067 303 F HA -0.254 4.850 4.527 0.963 0.000 0.279 303 F C -0.153 175.749 175.800 0.170 0.000 0.945 303 F CA 0.182 58.268 58.000 0.143 0.000 0.948 303 F CB -2.345 36.725 39.000 0.116 0.000 0.898 303 F HN 0.479 nan 8.300 nan 0.000 0.746 304 Y N 2.203 122.570 120.300 0.112 0.000 2.620 304 Y HA 0.194 5.322 4.550 0.963 0.000 0.330 304 Y C 0.805 176.769 175.900 0.106 0.000 1.186 304 Y CA -0.963 57.187 58.100 0.083 0.000 1.467 304 Y CB 0.297 38.765 38.460 0.013 0.000 1.262 304 Y HN 0.232 nan 8.280 nan 0.000 0.550 305 N N 5.931 124.412 118.700 -0.365 0.000 2.605 305 N HA 0.006 5.323 4.740 0.962 0.000 0.258 305 N C 0.457 175.531 175.510 -0.727 0.000 1.156 305 N CA 0.177 53.018 53.050 -0.349 0.000 1.008 305 N CB 0.292 38.690 38.487 -0.149 0.000 1.354 305 N HN 0.687 nan 8.380 nan 0.000 0.509 306 V N 2.884 122.471 119.914 -0.545 0.000 2.548 306 V HA -0.103 4.594 4.120 0.962 0.000 0.249 306 V C 0.615 176.666 176.094 -0.072 0.000 1.055 306 V CA 1.245 63.339 62.300 -0.343 0.000 1.065 306 V CB -0.832 31.021 31.823 0.049 0.000 0.681 306 V HN 0.774 nan 8.190 nan 0.000 0.462 307 H N 1.064 120.097 119.070 -0.062 0.000 2.799 307 H HA 0.424 5.557 4.556 0.963 0.000 0.225 307 H C 0.446 175.811 175.328 0.060 0.000 1.904 307 H CA 0.088 56.165 56.048 0.048 0.000 1.344 307 H CB -0.628 29.213 29.762 0.132 0.000 1.744 307 H HN 0.579 nan 8.280 nan 0.000 0.542 308 S N 0.400 115.937 115.700 -0.272 0.000 2.739 308 S HA 0.144 5.191 4.470 0.962 0.000 0.306 308 S C 1.372 175.381 174.600 -0.986 0.000 1.115 308 S CA -0.623 57.327 58.200 -0.417 0.000 0.985 308 S CB 1.721 64.757 63.200 -0.273 0.000 1.133 308 S HN 0.665 nan 8.310 nan 0.000 0.541 309 E N 0.894 120.436 120.200 -1.096 0.000 2.130 309 E HA -0.288 4.640 4.350 0.962 0.000 0.196 309 E C 1.719 177.860 176.600 -0.765 0.000 0.998 309 E CA 1.893 57.461 56.400 -1.387 0.000 0.806 309 E CB -0.334 29.037 29.700 -0.549 0.000 0.738 309 E HN 0.874 nan 8.360 nan 0.000 0.459 310 E N -0.434 119.502 120.200 -0.440 0.000 2.265 310 E HA -0.172 4.755 4.350 0.962 0.000 0.196 310 E C 1.223 177.691 176.600 -0.221 0.000 0.996 310 E CA 1.053 57.304 56.400 -0.249 0.000 0.832 310 E CB -0.076 29.533 29.700 -0.151 0.000 0.756 310 E HN 0.210 nan 8.360 nan 0.000 0.491 311 N N -0.400 118.133 118.700 -0.278 0.000 2.205 311 N HA 0.072 5.389 4.740 0.962 0.000 0.201 311 N C 0.860 176.331 175.510 -0.065 0.000 1.128 311 N CA 0.004 52.956 53.050 -0.162 0.000 0.867 311 N CB -0.006 38.406 38.487 -0.125 0.000 0.996 311 N HN 0.347 nan 8.380 nan 0.000 0.503 312 Y N 1.605 121.830 120.300 -0.126 0.000 2.069 312 Y HA -0.252 4.876 4.550 0.963 0.000 0.278 312 Y C 2.557 178.444 175.900 -0.021 0.000 1.175 312 Y CA 0.962 59.009 58.100 -0.087 0.000 1.134 312 Y CB 0.130 38.545 38.460 -0.076 0.000 0.965 312 Y HN 0.101 nan 8.280 nan 0.000 0.498 313 E N 1.169 121.458 120.200 0.147 0.000 2.106 313 E HA -0.173 4.755 4.350 0.962 0.000 0.192 313 E C 1.770 178.408 176.600 0.064 0.000 0.984 313 E CA 1.154 57.609 56.400 0.092 0.000 0.806 313 E CB -0.032 29.696 29.700 0.047 0.000 0.750 313 E HN 0.493 nan 8.360 nan 0.000 0.458 314 K N 0.184 120.582 120.400 -0.003 0.000 2.097 314 K HA -0.054 4.843 4.320 0.962 0.000 0.205 314 K C 2.369 178.926 176.600 -0.072 0.000 1.050 314 K CA 1.186 57.451 56.287 -0.037 0.000 0.938 314 K CB -0.090 32.329 32.500 -0.135 0.000 0.718 314 K HN 0.171 nan 8.250 nan 0.000 0.442 315 I N 1.020 121.514 120.570 -0.126 0.000 2.286 315 I HA -0.253 4.494 4.170 0.962 0.000 0.248 315 I C 2.337 178.416 176.117 -0.063 0.000 1.115 315 I CA 1.160 62.313 61.300 -0.245 0.000 1.392 315 I CB -0.175 37.724 38.000 -0.168 0.000 1.065 315 I HN 0.141 nan 8.210 nan 0.000 0.418 316 R N -0.049 120.507 120.500 0.094 0.000 2.115 316 R HA -0.179 4.739 4.340 0.962 0.000 0.230 316 R C 2.299 178.703 176.300 0.173 0.000 1.111 316 R CA 1.438 57.641 56.100 0.173 0.000 0.976 316 R CB -0.441 29.964 30.300 0.175 0.000 0.870 316 R HN 0.305 nan 8.270 nan 0.000 0.445 317 F N 1.629 121.592 119.950 0.022 0.000 2.113 317 F HA -0.095 5.009 4.527 0.963 0.000 0.297 317 F C 1.872 177.737 175.800 0.109 0.000 1.103 317 F CA 1.251 59.283 58.000 0.054 0.000 1.248 317 F CB -0.391 38.603 39.000 -0.010 0.000 0.999 317 F HN -0.155 nan 8.300 nan 0.000 0.475 318 L N 0.252 121.296 121.223 -0.299 0.000 2.012 318 L HA -0.227 4.690 4.340 0.962 0.000 0.210 318 L C 2.270 179.196 176.870 0.093 0.000 1.073 318 L CA 1.926 56.579 54.840 -0.313 0.000 0.748 318 L CB -0.954 40.671 42.059 -0.724 0.000 0.891 318 L HN 0.196 nan 8.230 nan 0.000 0.431 319 D N -0.017 120.449 120.400 0.110 0.000 2.117 319 D HA -0.188 5.030 4.640 0.962 0.000 0.197 319 D C 2.133 178.571 176.300 0.231 0.000 0.987 319 D CA 1.403 55.579 54.000 0.293 0.000 0.829 319 D CB 0.128 41.144 40.800 0.360 0.000 0.961 319 D HN 0.261 nan 8.370 nan 0.000 0.460 320 A N -0.879 122.031 122.820 0.150 0.000 1.902 320 A HA -0.164 4.734 4.320 0.962 0.000 0.217 320 A C 2.238 179.905 177.584 0.138 0.000 1.181 320 A CA 1.333 53.451 52.037 0.135 0.000 0.623 320 A CB -1.303 17.770 19.000 0.121 0.000 0.818 320 A HN 0.478 nan 8.150 nan 0.000 0.443 321 Y N 0.615 120.861 120.300 -0.089 0.000 2.165 321 Y HA -0.236 4.892 4.550 0.963 0.000 0.286 321 Y C 2.432 178.346 175.900 0.023 0.000 1.155 321 Y CA 2.340 60.379 58.100 -0.102 0.000 1.164 321 Y CB -0.090 38.196 38.460 -0.290 0.000 0.978 321 Y HN 0.483 nan 8.280 nan 0.000 0.513 322 E N -0.414 119.967 120.200 0.301 0.000 2.072 322 E HA -0.203 4.724 4.350 0.962 0.000 0.191 322 E C 1.950 178.650 176.600 0.166 0.000 0.985 322 E CA 1.169 57.709 56.400 0.234 0.000 0.801 322 E CB -0.305 29.591 29.700 0.327 0.000 0.750 322 E HN 0.577 nan 8.360 nan 0.000 0.452 323 N N 0.005 118.817 118.700 0.186 0.000 2.094 323 N HA -0.234 5.084 4.740 0.962 0.000 0.191 323 N C 1.866 177.432 175.510 0.094 0.000 1.023 323 N CA 1.137 54.270 53.050 0.139 0.000 0.857 323 N CB -0.187 38.381 38.487 0.136 0.000 1.013 323 N HN 0.168 nan 8.380 nan 0.000 0.426 324 Y N 0.718 121.020 120.300 0.003 0.000 2.165 324 Y HA -0.246 4.881 4.550 0.963 0.000 0.286 324 Y C 2.092 177.937 175.900 -0.091 0.000 1.155 324 Y CA 1.424 59.488 58.100 -0.059 0.000 1.164 324 Y CB -0.539 37.866 38.460 -0.092 0.000 0.978 324 Y HN 0.030 nan 8.280 nan 0.000 0.513 325 F N -0.385 119.412 119.950 -0.254 0.000 2.146 325 F HA -0.149 4.956 4.527 0.963 0.000 0.298 325 F C 2.176 177.862 175.800 -0.190 0.000 1.096 325 F CA 1.658 59.480 58.000 -0.296 0.000 1.275 325 F CB -0.588 38.343 39.000 -0.115 0.000 1.008 325 F HN -0.095 nan 8.300 nan 0.000 0.480 326 V N 0.091 120.011 119.914 0.009 0.000 2.407 326 V HA -0.304 4.393 4.120 0.962 0.000 0.248 326 V C 2.123 178.138 176.094 -0.131 0.000 1.055 326 V CA 2.114 64.425 62.300 0.019 0.000 1.049 326 V CB -0.748 31.157 31.823 0.137 0.000 0.662 326 V HN 0.392 nan 8.190 nan 0.000 0.455 327 Q N -0.267 119.416 119.800 -0.196 0.000 2.137 327 Q HA -0.027 4.891 4.340 0.962 0.000 0.198 327 Q C 2.445 178.220 176.000 -0.375 0.000 0.960 327 Q CA 1.391 57.060 55.803 -0.224 0.000 0.847 327 Q CB -0.357 28.275 28.738 -0.176 0.000 0.915 327 Q HN 0.655 nan 8.270 nan 0.000 0.448 328 A N 0.834 123.301 122.820 -0.588 0.000 1.877 328 A HA -0.186 4.712 4.320 0.962 0.000 0.216 328 A C 1.983 179.085 177.584 -0.804 0.000 1.186 328 A CA 1.150 52.721 52.037 -0.778 0.000 0.620 328 A CB -0.542 17.861 19.000 -0.994 0.000 0.822 328 A HN 0.239 nan 8.150 nan 0.000 0.443 329 L N -0.679 120.085 121.223 -0.764 0.000 2.042 329 L HA -0.190 4.728 4.340 0.962 0.000 0.210 329 L C 2.623 179.182 176.870 -0.518 0.000 1.076 329 L CA 2.280 56.658 54.840 -0.770 0.000 0.749 329 L CB -0.948 40.766 42.059 -0.576 0.000 0.893 329 L HN 0.496 nan 8.230 nan 0.000 0.432 330 Q N 0.395 120.020 119.800 -0.291 0.000 2.079 330 Q HA -0.193 4.725 4.340 0.962 0.000 0.200 330 Q C 1.893 177.805 176.000 -0.147 0.000 0.974 330 Q CA 1.755 57.478 55.803 -0.133 0.000 0.840 330 Q CB -0.075 28.614 28.738 -0.082 0.000 0.898 330 Q HN 0.626 nan 8.270 nan 0.000 0.430 331 K N -1.984 118.283 120.400 -0.221 0.000 2.444 331 K HA 0.276 5.173 4.320 0.962 0.000 0.193 331 K C 0.813 177.294 176.600 -0.198 0.000 1.024 331 K CA 0.582 56.760 56.287 -0.181 0.000 1.077 331 K CB 0.081 32.472 32.500 -0.181 0.000 0.833 331 K HN 0.205 nan 8.250 nan 0.000 0.517 332 G N 0.763 109.389 108.800 -0.291 0.000 2.153 332 G HA2 -0.261 4.276 3.960 0.962 0.000 0.252 332 G HA3 -0.261 4.276 3.960 0.962 0.000 0.252 332 G C -0.225 174.478 174.900 -0.328 0.000 0.994 332 G CA 0.382 45.321 45.100 -0.268 0.000 0.698 332 G HN 0.416 nan 8.290 nan 0.000 0.521 333 V N -0.785 118.790 119.914 -0.565 0.000 3.000 333 V HA 0.719 5.416 4.120 0.962 0.000 0.300 333 V C -1.328 174.281 176.094 -0.809 0.000 1.251 333 V CA -1.424 60.462 62.300 -0.691 0.000 0.972 333 V CB 1.442 32.898 31.823 -0.612 0.000 1.065 333 V HN 0.404 nan 8.190 nan 0.000 0.431 334 F N 4.293 123.908 119.950 -0.559 0.000 2.371 334 F HA 0.594 5.699 4.527 0.963 0.000 0.363 334 F C 0.683 176.207 175.800 -0.459 0.000 1.122 334 F CA -0.269 57.368 58.000 -0.605 0.000 1.129 334 F CB 1.087 39.495 39.000 -0.988 0.000 1.173 334 F HN 0.471 nan 8.300 nan 0.000 0.489 335 E N 1.484 121.642 120.200 -0.071 0.000 2.212 335 E HA 0.719 5.646 4.350 0.962 0.000 0.270 335 E C 0.196 176.875 176.600 0.131 0.000 0.956 335 E CA -0.729 55.654 56.400 -0.028 0.000 0.825 335 E CB 2.041 31.710 29.700 -0.051 0.000 1.167 335 E HN 0.806 nan 8.360 nan 0.000 0.400 336 G N 0.565 109.393 108.800 0.047 0.000 2.525 336 G HA2 -0.173 4.365 3.960 0.962 0.000 0.685 336 G HA3 -0.173 4.365 3.960 0.962 0.000 0.685 336 G C -0.254 174.725 174.900 0.133 0.000 1.290 336 G CA -0.540 44.548 45.100 -0.018 0.000 0.915 336 G HN 0.602 nan 8.290 nan 0.000 0.548 337 F N -0.761 119.209 119.950 0.034 0.000 3.084 337 F HA -0.076 5.028 4.527 0.962 0.000 0.286 337 F C 2.155 177.988 175.800 0.055 0.000 0.855 337 F CA 2.400 60.436 58.000 0.060 0.000 1.091 337 F CB -1.418 37.639 39.000 0.095 0.000 1.177 337 F HN 2.561 nan 8.300 nan 0.000 0.542 338 G N -0.091 108.776 108.800 0.111 0.000 2.147 338 G HA2 -0.094 4.444 3.960 0.962 0.000 0.244 338 G HA3 -0.094 4.444 3.960 0.962 0.000 0.244 338 G C -0.039 174.897 174.900 0.060 0.000 1.005 338 G CA 0.507 45.657 45.100 0.083 0.000 0.713 338 G HN 1.109 nan 8.290 nan 0.000 0.515 339 Q N -2.592 117.229 119.800 0.036 0.000 2.907 339 Q HA 0.670 5.587 4.340 0.962 0.000 0.310 339 Q C -1.350 174.598 176.000 -0.088 0.000 0.861 339 Q CA -0.876 54.917 55.803 -0.018 0.000 0.769 339 Q CB 0.633 29.364 28.738 -0.013 0.000 1.465 339 Q HN 0.296 nan 8.270 nan 0.000 0.449 340 T N 1.364 115.837 114.554 -0.136 0.000 2.906 340 T HA 0.586 5.514 4.350 0.962 0.000 0.302 340 T C -0.846 173.660 174.700 -0.323 0.000 1.002 340 T CA -0.419 61.534 62.100 -0.246 0.000 0.988 340 T CB 0.354 69.090 68.868 -0.219 0.000 0.972 340 T HN 0.405 nan 8.240 nan 0.000 0.447 341 I N 3.579 123.905 120.570 -0.406 0.000 2.410 341 I HA 0.387 5.135 4.170 0.962 0.000 0.286 341 I C -0.641 175.229 176.117 -0.411 0.000 1.009 341 I CA -1.065 60.044 61.300 -0.317 0.000 1.111 341 I CB 1.075 38.943 38.000 -0.221 0.000 1.262 341 I HN 0.515 nan 8.210 nan 0.000 0.443 342 Y N 4.894 125.149 120.300 -0.076 0.000 2.379 342 Y HA 0.129 5.256 4.550 0.963 0.000 0.337 342 Y C 1.501 177.373 175.900 -0.047 0.000 1.238 342 Y CA -0.205 57.830 58.100 -0.109 0.000 1.405 342 Y CB 0.643 39.061 38.460 -0.071 0.000 1.310 342 Y HN 0.499 nan 8.280 nan 0.000 0.569 343 L N 1.071 122.310 121.223 0.026 0.000 2.051 343 L HA -0.331 4.586 4.340 0.962 0.000 0.214 343 L C 1.430 178.447 176.870 0.245 0.000 1.076 343 L CA 2.130 57.051 54.840 0.135 0.000 0.758 343 L CB -0.546 41.520 42.059 0.011 0.000 0.890 343 L HN 0.740 nan 8.230 nan 0.000 0.433 344 N N -1.195 117.604 118.700 0.166 0.000 2.398 344 N HA -0.037 5.281 4.740 0.962 0.000 0.188 344 N C 0.205 175.806 175.510 0.151 0.000 1.122 344 N CA -0.160 52.972 53.050 0.136 0.000 0.866 344 N CB -0.456 38.074 38.487 0.072 0.000 0.970 344 N HN 0.290 nan 8.380 nan 0.000 0.462 345 D N -0.111 120.399 120.400 0.183 0.000 2.449 345 D HA -0.021 5.197 4.640 0.962 0.000 0.236 345 D C 1.168 177.560 176.300 0.155 0.000 1.149 345 D CA 0.426 54.520 54.000 0.157 0.000 0.878 345 D CB 0.815 41.702 40.800 0.146 0.000 1.198 345 D HN 0.272 nan 8.370 nan 0.000 0.446 346 S N 2.034 117.806 115.700 0.121 0.000 2.447 346 S HA -0.148 4.900 4.470 0.962 0.000 0.233 346 S C 1.265 175.945 174.600 0.134 0.000 1.006 346 S CA 0.769 59.041 58.200 0.119 0.000 0.957 346 S CB -0.058 63.194 63.200 0.087 0.000 0.773 346 S HN 0.486 nan 8.310 nan 0.000 0.507 347 K N 0.909 121.384 120.400 0.126 0.000 2.404 347 K HA 0.451 5.348 4.320 0.962 0.000 0.194 347 K C 2.040 178.734 176.600 0.155 0.000 1.023 347 K CA 0.431 56.791 56.287 0.123 0.000 1.094 347 K CB -0.049 32.502 32.500 0.086 0.000 0.841 347 K HN 0.417 nan 8.250 nan 0.000 0.523 348 A N 1.723 124.667 122.820 0.208 0.000 1.877 348 A HA -0.251 4.647 4.320 0.962 0.000 0.216 348 A C 1.986 179.700 177.584 0.216 0.000 1.186 348 A CA 1.974 54.172 52.037 0.268 0.000 0.620 348 A CB -0.629 18.649 19.000 0.464 0.000 0.822 348 A HN 0.315 nan 8.150 nan 0.000 0.443 349 N N -0.203 118.719 118.700 0.369 0.000 2.104 349 N HA -0.126 5.191 4.740 0.962 0.000 0.190 349 N C 1.869 177.537 175.510 0.263 0.000 1.024 349 N CA 1.841 55.143 53.050 0.418 0.000 0.853 349 N CB -0.211 38.567 38.487 0.485 0.000 1.008 349 N HN 0.339 nan 8.380 nan 0.000 0.424 350 S N -1.013 114.805 115.700 0.198 0.000 2.428 350 S HA -0.026 5.021 4.470 0.962 0.000 0.230 350 S C 1.469 176.065 174.600 -0.007 0.000 1.014 350 S CA 0.388 58.666 58.200 0.130 0.000 0.957 350 S CB -0.363 62.901 63.200 0.106 0.000 0.784 350 S HN 0.454 nan 8.310 nan 0.000 0.499 351 F N 2.252 122.089 119.950 -0.189 0.000 2.113 351 F HA -0.110 4.995 4.527 0.963 0.000 0.297 351 F C 2.281 177.775 175.800 -0.510 0.000 1.103 351 F CA 1.537 59.310 58.000 -0.377 0.000 1.248 351 F CB -0.640 38.067 39.000 -0.489 0.000 0.999 351 F HN 0.088 nan 8.300 nan 0.000 0.475 352 V N 0.216 119.766 119.914 -0.605 0.000 2.490 352 V HA -0.070 4.628 4.120 0.962 0.000 0.250 352 V C 2.238 178.056 176.094 -0.461 0.000 1.061 352 V CA 2.217 64.104 62.300 -0.688 0.000 1.064 352 V CB -1.585 29.726 31.823 -0.854 0.000 0.670 352 V HN 0.399 nan 8.190 nan 0.000 0.461 353 G N 0.415 109.075 108.800 -0.233 0.000 2.414 353 G HA2 -0.232 4.305 3.960 0.962 0.000 0.215 353 G HA3 -0.232 4.305 3.960 0.962 0.000 0.215 353 G C 1.368 176.051 174.900 -0.361 0.000 1.188 353 G CA 0.890 46.001 45.100 0.018 0.000 0.783 353 G HN 0.568 nan 8.290 nan 0.000 0.537 354 N N -0.536 117.957 118.700 -0.345 0.000 2.309 354 N HA -0.069 5.249 4.740 0.962 0.000 0.182 354 N C 1.653 176.841 175.510 -0.537 0.000 1.018 354 N CA 0.678 53.500 53.050 -0.379 0.000 0.876 354 N CB -0.359 37.926 38.487 -0.337 0.000 0.972 354 N HN 0.502 nan 8.380 nan 0.000 0.434 355 Y N -0.321 119.425 120.300 -0.924 0.000 2.153 355 Y HA -0.117 5.011 4.550 0.963 0.000 0.289 355 Y C 1.827 177.360 175.900 -0.612 0.000 1.127 355 Y CA 1.397 58.854 58.100 -1.071 0.000 1.131 355 Y CB -0.696 36.849 38.460 -1.525 0.000 0.995 355 Y HN -0.004 nan 8.280 nan 0.000 0.505 356 W N 0.881 121.897 121.300 -0.474 0.000 2.392 356 W HA -0.183 5.054 4.660 0.962 0.000 0.279 356 W C 2.599 178.964 176.519 -0.257 0.000 1.225 356 W CA 1.574 58.697 57.345 -0.371 0.000 1.233 356 W CB -0.208 29.115 29.460 -0.230 0.000 1.122 356 W HN 0.189 nan 8.180 nan 0.000 0.561 357 Q N 0.370 120.083 119.800 -0.145 0.000 2.398 357 Q HA -0.080 4.838 4.340 0.962 0.000 0.204 357 Q C 0.222 176.252 176.000 0.049 0.000 0.932 357 Q CA 0.955 56.782 55.803 0.040 0.000 0.916 357 Q CB -0.004 28.740 28.738 0.010 0.000 1.024 357 Q HN 0.064 nan 8.270 nan 0.000 0.504 358 D N 1.261 121.616 120.400 -0.074 0.000 2.708 358 D HA -0.184 5.033 4.640 0.962 0.000 0.236 358 D C -0.910 175.514 176.300 0.207 0.000 1.146 358 D CA 0.947 54.973 54.000 0.043 0.000 0.662 358 D CB -1.157 39.729 40.800 0.143 0.000 1.059 358 D HN 0.649 nan 8.370 nan 0.000 0.428 359 N N -1.061 117.717 118.700 0.130 0.000 2.405 359 N HA 0.593 5.910 4.740 0.962 0.000 0.269 359 N C 1.452 177.107 175.510 0.240 0.000 1.249 359 N CA -0.049 53.143 53.050 0.235 0.000 0.974 359 N CB 0.328 38.910 38.487 0.157 0.000 1.204 359 N HN -0.000 nan 8.380 nan 0.000 0.565 360 A N -0.354 122.609 122.820 0.238 0.000 1.902 360 A HA -0.174 4.723 4.320 0.962 0.000 0.217 360 A C 1.393 179.080 177.584 0.172 0.000 1.181 360 A CA 1.625 53.811 52.037 0.249 0.000 0.623 360 A CB -0.902 18.215 19.000 0.195 0.000 0.818 360 A HN 0.763 nan 8.150 nan 0.000 0.443 361 D N -0.565 119.871 120.400 0.060 0.000 2.351 361 D HA -0.103 5.115 4.640 0.962 0.000 0.216 361 D C 1.664 177.948 176.300 -0.026 0.000 0.968 361 D CA 0.846 54.853 54.000 0.012 0.000 0.899 361 D CB -0.145 40.637 40.800 -0.030 0.000 0.907 361 D HN 0.417 nan 8.370 nan 0.000 0.514 362 L N -0.500 120.661 121.223 -0.104 0.000 2.109 362 L HA -0.137 4.780 4.340 0.962 0.000 0.207 362 L C 1.395 178.106 176.870 -0.266 0.000 1.086 362 L CA 1.586 56.225 54.840 -0.334 0.000 0.760 362 L CB -0.384 41.289 42.059 -0.643 0.000 0.910 362 L HN -0.040 nan 8.230 nan 0.000 0.437 363 Y N 0.038 120.403 120.300 0.108 0.000 2.457 363 Y HA 0.447 5.575 4.550 0.963 0.000 0.263 363 Y C 1.646 177.623 175.900 0.127 0.000 1.164 363 Y CA 0.013 58.212 58.100 0.164 0.000 1.274 363 Y CB -0.287 38.270 38.460 0.162 0.000 1.097 363 Y HN 0.204 nan 8.280 nan 0.000 0.523 364 G N 1.625 110.546 108.800 0.202 0.000 2.314 364 G HA2 -0.262 4.276 3.960 0.962 0.000 0.292 364 G HA3 -0.262 4.276 3.960 0.962 0.000 0.292 364 G C -0.102 174.891 174.900 0.155 0.000 1.059 364 G CA 0.556 45.743 45.100 0.145 0.000 0.982 364 G HN 0.530 nan 8.290 nan 0.000 0.505 365 E N -1.803 118.500 120.200 0.172 0.000 2.431 365 E HA 0.638 5.566 4.350 0.962 0.000 0.268 365 E C 0.634 177.320 176.600 0.144 0.000 0.953 365 E CA -0.852 55.646 56.400 0.162 0.000 0.810 365 E CB 1.069 30.878 29.700 0.183 0.000 1.369 365 E HN 0.005 nan 8.360 nan 0.000 0.440 366 E N 0.065 120.373 120.200 0.179 0.000 2.060 366 E HA 0.004 4.931 4.350 0.962 0.000 0.189 366 E C 0.526 177.333 176.600 0.344 0.000 0.974 366 E CA 1.202 57.734 56.400 0.220 0.000 0.808 366 E CB 0.696 30.586 29.700 0.316 0.000 0.768 366 E HN 0.396 nan 8.360 nan 0.000 0.453 367 V N -0.491 119.645 119.914 0.370 0.000 3.007 367 V HA 0.450 5.147 4.120 0.962 0.000 0.311 367 V C -0.018 176.227 176.094 0.252 0.000 1.120 367 V CA -0.671 61.880 62.300 0.419 0.000 0.980 367 V CB 1.180 33.279 31.823 0.461 0.000 1.033 367 V HN 0.183 nan 8.190 nan 0.000 0.429 368 T N 1.214 115.917 114.554 0.247 0.000 2.860 368 T HA 0.534 5.462 4.350 0.962 0.000 0.299 368 T C -0.129 174.547 174.700 -0.039 0.000 1.045 368 T CA -0.577 61.587 62.100 0.106 0.000 1.071 368 T CB 0.826 69.825 68.868 0.217 0.000 0.985 368 T HN 0.828 nan 8.240 nan 0.000 0.537 369 K N 1.427 121.667 120.400 -0.267 0.000 2.211 369 K HA 0.371 5.269 4.320 0.962 0.000 0.237 369 K C 0.763 177.118 176.600 -0.407 0.000 1.002 369 K CA -1.066 54.986 56.287 -0.392 0.000 0.885 369 K CB 0.922 32.961 32.500 -0.768 0.000 1.136 369 K HN 0.530 nan 8.250 nan 0.000 0.448 370 D N 0.524 120.753 120.400 -0.284 0.000 2.117 370 D HA -0.151 5.066 4.640 0.962 0.000 0.197 370 D C 1.761 177.968 176.300 -0.155 0.000 0.987 370 D CA 1.648 55.553 54.000 -0.157 0.000 0.829 370 D CB -0.262 40.506 40.800 -0.053 0.000 0.961 370 D HN 0.634 nan 8.370 nan 0.000 0.460 371 Y N 0.535 120.795 120.300 -0.066 0.000 2.574 371 Y HA 0.082 5.209 4.550 0.963 0.000 0.294 371 Y C 0.619 176.478 175.900 -0.068 0.000 1.142 371 Y CA 0.102 58.158 58.100 -0.074 0.000 1.314 371 Y CB -1.038 37.382 38.460 -0.067 0.000 0.991 371 Y HN -0.145 nan 8.280 nan 0.000 0.555 372 Q N 2.624 122.203 119.800 -0.369 0.000 2.664 372 Q HA 0.114 5.031 4.340 0.962 0.000 0.223 372 Q C -0.308 175.696 176.000 0.007 0.000 1.298 372 Q CA -0.179 55.510 55.803 -0.189 0.000 0.965 372 Q CB 0.296 28.721 28.738 -0.522 0.000 1.510 372 Q HN 0.355 nan 8.270 nan 0.000 0.567 373 R N 1.229 121.763 120.500 0.057 0.000 2.570 373 R HA 0.065 4.982 4.340 0.962 0.000 0.277 373 R C -0.358 176.062 176.300 0.201 0.000 1.039 373 R CA 0.269 56.364 56.100 -0.009 0.000 1.065 373 R CB 0.646 30.751 30.300 -0.326 0.000 0.964 373 R HN 0.316 nan 8.270 nan 0.000 0.428 374 S N 3.248 119.007 115.700 0.098 0.000 2.451 374 S HA 0.105 5.152 4.470 0.962 0.000 0.301 374 S C 0.486 175.118 174.600 0.054 0.000 1.116 374 S CA -0.810 57.446 58.200 0.094 0.000 1.093 374 S CB 0.854 64.058 63.200 0.007 0.000 1.017 374 S HN 0.677 nan 8.310 nan 0.000 0.482 375 Y N 4.318 124.400 120.300 -0.364 0.000 2.114 375 Y HA -0.095 5.033 4.550 0.963 0.000 0.284 375 Y C 2.017 177.771 175.900 -0.242 0.000 1.143 375 Y CA 2.343 60.114 58.100 -0.548 0.000 1.135 375 Y CB -0.245 37.515 38.460 -1.165 0.000 0.980 375 Y HN 0.860 nan 8.280 nan 0.000 0.499 376 E N 0.226 120.404 120.200 -0.036 0.000 2.070 376 E HA -0.254 4.673 4.350 0.962 0.000 0.197 376 E C 2.251 178.719 176.600 -0.219 0.000 1.004 376 E CA 1.915 58.266 56.400 -0.082 0.000 0.805 376 E CB -0.332 29.431 29.700 0.104 0.000 0.744 376 E HN 0.562 nan 8.360 nan 0.000 0.451 377 I N 0.732 121.190 120.570 -0.188 0.000 2.179 377 I HA -0.247 4.501 4.170 0.962 0.000 0.242 377 I C 2.436 178.373 176.117 -0.300 0.000 1.088 377 I CA 0.871 62.028 61.300 -0.239 0.000 1.357 377 I CB -0.282 37.650 38.000 -0.112 0.000 1.051 377 I HN -0.010 nan 8.210 nan 0.000 0.409 378 V N 1.094 120.861 119.914 -0.245 0.000 2.407 378 V HA -0.261 4.437 4.120 0.962 0.000 0.248 378 V C 2.680 178.563 176.094 -0.352 0.000 1.055 378 V CA 1.895 64.039 62.300 -0.260 0.000 1.049 378 V CB -0.966 30.788 31.823 -0.114 0.000 0.662 378 V HN 0.486 nan 8.190 nan 0.000 0.455 379 A N 0.178 122.738 122.820 -0.433 0.000 1.930 379 A HA -0.180 4.718 4.320 0.962 0.000 0.217 379 A C 2.361 179.809 177.584 -0.225 0.000 1.175 379 A CA 1.484 53.302 52.037 -0.365 0.000 0.627 379 A CB -0.428 18.367 19.000 -0.343 0.000 0.815 379 A HN 0.519 nan 8.150 nan 0.000 0.443 380 R N -0.746 119.565 120.500 -0.315 0.000 2.148 380 R HA -0.130 4.787 4.340 0.962 0.000 0.227 380 R C 2.414 178.523 176.300 -0.318 0.000 1.103 380 R CA 1.380 57.268 56.100 -0.353 0.000 0.983 380 R CB -0.263 29.670 30.300 -0.612 0.000 0.874 380 R HN 0.733 nan 8.270 nan 0.000 0.451 381 Q N 0.605 120.215 119.800 -0.317 0.000 2.016 381 Q HA -0.122 4.795 4.340 0.962 0.000 0.200 381 Q C 2.242 178.141 176.000 -0.167 0.000 0.978 381 Q CA 1.792 57.438 55.803 -0.261 0.000 0.833 381 Q CB 0.113 28.687 28.738 -0.273 0.000 0.895 381 Q HN 0.326 nan 8.270 nan 0.000 0.427 382 V N -0.861 118.963 119.914 -0.150 0.000 2.591 382 V HA -0.117 4.581 4.120 0.962 0.000 0.249 382 V C 1.865 177.997 176.094 0.063 0.000 1.053 382 V CA 1.204 63.479 62.300 -0.041 0.000 1.068 382 V CB -0.337 31.431 31.823 -0.091 0.000 0.689 382 V HN 0.346 nan 8.190 nan 0.000 0.462 383 L N 1.047 122.279 121.223 0.015 0.000 2.217 383 L HA 0.135 5.053 4.340 0.962 0.000 0.211 383 L C 2.749 179.552 176.870 -0.112 0.000 1.107 383 L CA 1.260 56.086 54.840 -0.023 0.000 0.783 383 L CB -1.070 40.930 42.059 -0.098 0.000 0.919 383 L HN 0.503 nan 8.230 nan 0.000 0.442 384 G N -0.609 108.113 108.800 -0.130 0.000 2.470 384 G HA2 -0.087 4.451 3.960 0.962 0.000 0.220 384 G HA3 -0.087 4.451 3.960 0.962 0.000 0.220 384 G C 1.209 175.998 174.900 -0.184 0.000 1.121 384 G CA 0.595 45.609 45.100 -0.143 0.000 0.766 384 G HN 0.497 nan 8.290 nan 0.000 0.553 385 A N -2.179 120.527 122.820 -0.191 0.000 2.847 385 A HA 0.064 4.962 4.320 0.962 0.000 0.263 385 A C 1.061 178.557 177.584 -0.148 0.000 1.391 385 A CA 1.353 53.217 52.037 -0.288 0.000 0.866 385 A CB -1.878 16.601 19.000 -0.869 0.000 1.057 385 A HN 1.863 nan 8.150 nan 0.000 0.673 386 A N 0.292 123.065 122.820 -0.078 0.000 2.316 386 A HA 0.692 5.589 4.320 0.962 0.000 0.284 386 A C -1.107 176.481 177.584 0.007 0.000 1.115 386 A CA -0.892 51.128 52.037 -0.028 0.000 0.812 386 A CB 0.152 19.151 19.000 -0.001 0.000 1.064 386 A HN 0.547 nan 8.150 nan 0.000 0.489 387 P HA 0.184 nan 4.420 nan 0.000 0.272 387 P C -0.647 176.679 177.300 0.043 0.000 1.230 387 P CA -0.415 62.706 63.100 0.034 0.000 0.788 387 P CB 0.450 32.178 31.700 0.045 0.000 0.949 388 K N 1.436 121.851 120.400 0.026 0.000 2.469 388 K HA 0.187 5.085 4.320 0.962 0.000 0.274 388 K C -2.182 174.465 176.600 0.078 0.000 0.983 388 K CA -1.231 55.071 56.287 0.026 0.000 0.974 388 K CB -1.265 31.229 32.500 -0.011 0.000 0.913 388 K HN 0.254 nan 8.250 nan 0.000 0.493 389 P HA -0.109 nan 4.420 nan 0.000 0.264 389 P C -0.249 177.148 177.300 0.161 0.000 1.183 389 P CA -0.065 63.143 63.100 0.179 0.000 0.763 389 P CB 0.239 32.046 31.700 0.179 0.000 0.807 390 F N 2.804 122.785 119.950 0.052 0.000 2.126 390 F HA -0.175 4.931 4.527 0.965 0.000 0.299 390 F C 0.795 176.602 175.800 0.012 0.000 1.096 390 F CA 1.834 59.848 58.000 0.023 0.000 1.255 390 F CB 0.246 39.256 39.000 0.016 0.000 0.997 390 F HN 0.411 nan 8.300 nan 0.000 0.479 391 D N -2.137 118.344 120.400 0.135 0.000 2.713 391 D HA 0.080 5.297 4.640 0.962 0.000 0.306 391 D C 0.188 176.516 176.300 0.046 0.000 1.299 391 D CA -0.309 53.693 54.000 0.003 0.000 0.823 391 D CB 0.384 41.181 40.800 -0.006 0.000 1.353 391 D HN 0.093 nan 8.370 nan 0.000 0.447 392 K N -0.603 119.749 120.400 -0.080 0.000 2.281 392 K HA -0.153 4.744 4.320 0.962 0.000 0.203 392 K C 0.869 177.473 176.600 0.007 0.000 1.046 392 K CA 1.280 57.492 56.287 -0.126 0.000 0.938 392 K CB -0.416 31.881 32.500 -0.339 0.000 0.737 392 K HN 0.527 nan 8.250 nan 0.000 0.458 393 Y N 0.846 121.205 120.300 0.097 0.000 2.444 393 Y HA 0.155 5.293 4.550 0.979 0.000 0.249 393 Y C 0.179 176.146 175.900 0.112 0.000 1.134 393 Y CA -0.724 57.440 58.100 0.106 0.000 1.261 393 Y CB 1.268 39.775 38.460 0.077 0.000 1.143 393 Y HN -0.078 nan 8.280 nan 0.000 0.523 394 T N 2.535 117.260 114.554 0.286 0.000 2.815 394 T HA 0.426 5.353 4.350 0.962 0.000 0.289 394 T C -0.985 173.848 174.700 0.222 0.000 1.000 394 T CA -0.426 61.766 62.100 0.154 0.000 0.958 394 T CB 0.568 69.517 68.868 0.134 0.000 0.944 394 T HN 0.136 nan 8.240 nan 0.000 0.442 395 F N 0.419 120.343 119.950 -0.044 0.000 2.645 395 F HA 0.733 5.840 4.527 0.967 0.000 0.310 395 F C -0.908 174.857 175.800 -0.059 0.000 1.102 395 F CA -1.740 56.224 58.000 -0.059 0.000 0.952 395 F CB 1.747 40.626 39.000 -0.202 0.000 1.326 395 F HN 0.416 nan 8.300 nan 0.000 0.456 396 M N 5.183 124.843 119.600 0.101 0.000 2.108 396 M HA 0.460 5.517 4.480 0.962 0.000 0.354 396 M C -2.703 173.631 176.300 0.057 0.000 1.229 396 M CA -1.824 53.467 55.300 -0.015 0.000 1.081 396 M CB 1.438 34.054 32.600 0.028 0.000 1.606 396 M HN 0.487 nan 8.290 nan 0.000 0.467 397 P HA 0.282 nan 4.420 nan 0.000 0.281 397 P C -1.431 175.673 177.300 -0.327 0.000 1.249 397 P CA -0.346 62.634 63.100 -0.199 0.000 0.810 397 P CB 1.373 32.818 31.700 -0.425 0.000 1.008 398 S N -0.100 115.511 115.700 -0.148 0.000 2.715 398 S HA 0.610 5.658 4.470 0.962 0.000 0.307 398 S C 1.203 175.957 174.600 0.256 0.000 1.119 398 S CA -0.218 58.018 58.200 0.060 0.000 0.937 398 S CB 1.153 64.347 63.200 -0.010 0.000 1.150 398 S HN 0.412 nan 8.310 nan 0.000 0.521 399 A N 0.092 123.135 122.820 0.373 0.000 2.070 399 A HA 0.086 4.983 4.320 0.962 0.000 0.220 399 A C 1.653 179.338 177.584 0.169 0.000 1.159 399 A CA 0.989 53.245 52.037 0.365 0.000 0.656 399 A CB -0.849 18.290 19.000 0.233 0.000 0.800 399 A HN 0.660 nan 8.150 nan 0.000 0.453 400 L N -0.102 121.128 121.223 0.012 0.000 2.599 400 L HA 0.060 4.978 4.340 0.962 0.000 0.230 400 L C 0.871 177.541 176.870 -0.333 0.000 1.141 400 L CA 1.020 55.771 54.840 -0.150 0.000 0.877 400 L CB -0.380 41.559 42.059 -0.200 0.000 1.009 400 L HN 0.294 nan 8.230 nan 0.000 0.447 401 D N -1.135 119.091 120.400 -0.290 0.000 2.349 401 D HA 0.068 5.286 4.640 0.962 0.000 0.215 401 D C -0.170 175.810 176.300 -0.533 0.000 1.016 401 D CA 0.501 54.202 54.000 -0.499 0.000 0.870 401 D CB 0.400 40.733 40.800 -0.779 0.000 0.917 401 D HN 0.131 nan 8.370 nan 0.000 0.524 402 F N -1.221 118.852 119.950 0.205 0.000 2.565 402 F HA 0.241 5.344 4.527 0.960 0.000 0.313 402 F C 0.576 176.450 175.800 0.124 0.000 1.091 402 F CA -1.059 57.055 58.000 0.191 0.000 0.915 402 F CB 0.867 39.943 39.000 0.127 0.000 1.208 402 F HN -0.277 nan 8.300 nan 0.000 0.453 403 Y N 0.474 120.995 120.300 0.369 0.000 2.373 403 Y HA -0.144 4.982 4.550 0.961 0.000 0.293 403 Y C 2.330 178.416 175.900 0.309 0.000 1.129 403 Y CA 1.070 59.316 58.100 0.243 0.000 1.226 403 Y CB 0.048 38.498 38.460 -0.016 0.000 1.000 403 Y HN 0.532 nan 8.280 nan 0.000 0.549 404 Q N -0.402 119.613 119.800 0.358 0.000 2.444 404 Q HA -0.013 4.904 4.340 0.962 0.000 0.206 404 Q C 1.015 176.877 176.000 -0.230 0.000 0.948 404 Q CA 1.481 57.313 55.803 0.049 0.000 0.946 404 Q CB -0.537 28.075 28.738 -0.210 0.000 1.027 404 Q HN 0.545 nan 8.270 nan 0.000 0.513 405 T N -4.690 109.841 114.554 -0.038 0.000 2.969 405 T HA 0.194 5.121 4.350 0.962 0.000 0.258 405 T C 1.778 176.431 174.700 -0.078 0.000 0.962 405 T CA 0.362 62.408 62.100 -0.090 0.000 0.903 405 T CB -0.021 68.882 68.868 0.059 0.000 1.177 405 T HN 0.062 nan 8.240 nan 0.000 0.511 406 S N 2.325 117.986 115.700 -0.065 0.000 2.389 406 S HA -0.095 4.953 4.470 0.962 0.000 0.231 406 S C 1.558 175.773 174.600 -0.642 0.000 1.052 406 S CA 1.401 59.433 58.200 -0.280 0.000 1.053 406 S CB -0.575 62.461 63.200 -0.273 0.000 0.886 406 S HN 0.294 nan 8.310 nan 0.000 0.456 407 L N 1.023 121.803 121.223 -0.738 0.000 2.633 407 L HA 0.098 5.015 4.340 0.962 0.000 0.235 407 L C 2.106 178.821 176.870 -0.259 0.000 1.163 407 L CA 1.120 55.514 54.840 -0.744 0.000 0.859 407 L CB -0.576 41.171 42.059 -0.521 0.000 0.973 407 L HN 0.160 nan 8.230 nan 0.000 0.451 408 R N -1.070 119.292 120.500 -0.230 0.000 2.240 408 R HA 0.004 4.922 4.340 0.962 0.000 0.203 408 R C 0.280 176.362 176.300 -0.363 0.000 1.011 408 R CA 0.219 56.232 56.100 -0.144 0.000 1.007 408 R CB 0.079 30.345 30.300 -0.056 0.000 0.911 408 R HN 0.206 nan 8.270 nan 0.000 0.468 409 D N -0.059 120.088 120.400 -0.421 0.000 2.233 409 D HA 0.128 5.345 4.640 0.962 0.000 0.240 409 D C -1.987 174.260 176.300 -0.088 0.000 1.074 409 D CA -2.480 51.201 54.000 -0.531 0.000 0.838 409 D CB 2.012 42.582 40.800 -0.383 0.000 1.124 409 D HN -0.219 nan 8.370 nan 0.000 0.475 410 P HA -0.128 nan 4.420 nan 0.000 0.216 410 P C 1.229 178.609 177.300 0.133 0.000 1.150 410 P CA 1.604 64.829 63.100 0.208 0.000 0.837 410 P CB 0.119 31.910 31.700 0.152 0.000 0.786 411 T N -3.977 110.561 114.554 -0.027 0.000 3.007 411 T HA -0.160 4.768 4.350 0.962 0.000 0.270 411 T C 1.562 176.162 174.700 -0.167 0.000 1.107 411 T CA 0.401 62.405 62.100 -0.160 0.000 1.118 411 T CB -1.349 67.361 68.868 -0.263 0.000 0.889 411 T HN 0.030 nan 8.240 nan 0.000 0.506 412 F N 2.052 121.852 119.950 -0.249 0.000 2.075 412 F HA -0.074 5.031 4.527 0.963 0.000 0.297 412 F C 1.910 177.550 175.800 -0.268 0.000 1.113 412 F CA 0.804 58.623 58.000 -0.301 0.000 1.218 412 F CB -0.667 38.008 39.000 -0.542 0.000 0.984 412 F HN 0.133 nan 8.300 nan 0.000 0.472 413 Y N 0.663 120.731 120.300 -0.387 0.000 2.242 413 Y HA -0.179 4.948 4.550 0.963 0.000 0.291 413 Y C 2.664 178.381 175.900 -0.304 0.000 1.137 413 Y CA 1.632 59.433 58.100 -0.497 0.000 1.181 413 Y CB -1.080 37.009 38.460 -0.618 0.000 0.989 413 Y HN 0.191 nan 8.280 nan 0.000 0.527 414 Q N -0.402 119.367 119.800 -0.052 0.000 2.124 414 Q HA -0.176 4.742 4.340 0.962 0.000 0.202 414 Q C 2.222 178.226 176.000 0.006 0.000 0.977 414 Q CA 1.482 57.284 55.803 -0.001 0.000 0.850 414 Q CB -0.315 28.411 28.738 -0.021 0.000 0.901 414 Q HN 0.451 nan 8.270 nan 0.000 0.429 415 L N -0.769 120.358 121.223 -0.161 0.000 2.027 415 L HA -0.163 4.755 4.340 0.962 0.000 0.206 415 L C 1.685 178.299 176.870 -0.427 0.000 1.074 415 L CA 1.821 56.539 54.840 -0.202 0.000 0.745 415 L CB -0.494 41.340 42.059 -0.376 0.000 0.898 415 L HN 0.145 nan 8.230 nan 0.000 0.433 416 Y N -0.261 119.777 120.300 -0.437 0.000 2.395 416 Y HA -0.106 5.021 4.550 0.962 0.000 0.293 416 Y C 2.617 178.307 175.900 -0.350 0.000 1.123 416 Y CA 1.446 59.243 58.100 -0.506 0.000 1.227 416 Y CB -0.601 37.354 38.460 -0.843 0.000 1.012 416 Y HN 0.434 nan 8.280 nan 0.000 0.552 417 N N 0.860 119.459 118.700 -0.169 0.000 2.331 417 N HA -0.185 5.133 4.740 0.962 0.000 0.180 417 N C 2.114 177.506 175.510 -0.196 0.000 1.019 417 N CA 0.685 53.651 53.050 -0.140 0.000 0.881 417 N CB -0.066 38.368 38.487 -0.088 0.000 0.972 417 N HN 0.348 nan 8.380 nan 0.000 0.435 418 R N 0.605 120.976 120.500 -0.214 0.000 2.075 418 R HA 0.002 4.920 4.340 0.962 0.000 0.232 418 R C 2.324 178.384 176.300 -0.400 0.000 1.126 418 R CA 0.837 56.754 56.100 -0.306 0.000 0.963 418 R CB -0.123 30.040 30.300 -0.229 0.000 0.858 418 R HN 0.228 nan 8.270 nan 0.000 0.435 419 I N 0.909 121.253 120.570 -0.376 0.000 2.163 419 I HA -0.268 4.480 4.170 0.962 0.000 0.240 419 I C 2.001 177.893 176.117 -0.374 0.000 1.081 419 I CA 0.854 61.792 61.300 -0.604 0.000 1.353 419 I CB -0.196 37.501 38.000 -0.504 0.000 1.054 419 I HN 0.175 nan 8.210 nan 0.000 0.407 420 I N 1.190 121.677 120.570 -0.137 0.000 2.756 420 I HA -0.142 4.606 4.170 0.962 0.000 0.262 420 I C 2.563 178.718 176.117 0.063 0.000 1.225 420 I CA 1.237 62.582 61.300 0.076 0.000 1.472 420 I CB -2.032 35.980 38.000 0.020 0.000 1.094 420 I HN 0.247 nan 8.210 nan 0.000 0.454 421 G N 0.201 108.919 108.800 -0.137 0.000 2.421 421 G HA2 -0.269 4.268 3.960 0.962 0.000 0.216 421 G HA3 -0.269 4.268 3.960 0.962 0.000 0.216 421 G C 1.560 176.425 174.900 -0.058 0.000 1.171 421 G CA 0.432 45.426 45.100 -0.177 0.000 0.775 421 G HN 0.240 nan 8.290 nan 0.000 0.543 422 Y N -0.500 119.789 120.300 -0.018 0.000 2.181 422 Y HA 0.042 5.170 4.550 0.962 0.000 0.288 422 Y C 2.433 178.562 175.900 0.383 0.000 1.146 422 Y CA 0.462 58.637 58.100 0.125 0.000 1.164 422 Y CB -0.751 37.552 38.460 -0.262 0.000 0.982 422 Y HN 0.177 nan 8.280 nan 0.000 0.515 423 F N 1.218 121.335 119.950 0.277 0.000 2.102 423 F HA -0.226 4.878 4.527 0.962 0.000 0.298 423 F C 2.008 178.154 175.800 0.577 0.000 1.105 423 F CA 1.481 59.771 58.000 0.483 0.000 1.239 423 F CB -0.629 38.638 39.000 0.445 0.000 0.991 423 F HN 0.039 nan 8.300 nan 0.000 0.474 424 N N 0.014 119.145 118.700 0.718 0.000 2.381 424 N HA -0.173 5.145 4.740 0.962 0.000 0.182 424 N C 1.833 177.704 175.510 0.602 0.000 1.025 424 N CA 0.823 54.263 53.050 0.650 0.000 0.888 424 N CB -0.422 38.277 38.487 0.354 0.000 0.965 424 N HN 0.491 nan 8.380 nan 0.000 0.438 425 Q N -0.496 119.636 119.800 0.554 0.000 2.083 425 Q HA -0.047 4.870 4.340 0.962 0.000 0.198 425 Q C 1.734 178.139 176.000 0.676 0.000 0.969 425 Q CA 0.822 56.943 55.803 0.529 0.000 0.838 425 Q CB -0.090 28.965 28.738 0.529 0.000 0.900 425 Q HN 0.350 nan 8.270 nan 0.000 0.436 426 F N 1.253 121.574 119.950 0.618 0.000 2.171 426 F HA -0.154 4.951 4.527 0.963 0.000 0.300 426 F C 1.594 177.703 175.800 0.514 0.000 1.090 426 F CA 1.154 59.485 58.000 0.552 0.000 1.293 426 F CB 0.042 39.356 39.000 0.523 0.000 1.013 426 F HN -0.118 nan 8.300 nan 0.000 0.486 427 K N 0.982 121.520 120.400 0.231 0.000 2.211 427 K HA -0.212 4.685 4.320 0.962 0.000 0.204 427 K C 1.885 178.410 176.600 -0.125 0.000 1.047 427 K CA 1.602 57.868 56.287 -0.035 0.000 0.935 427 K CB -0.722 31.890 32.500 0.186 0.000 0.728 427 K HN 0.659 nan 8.250 nan 0.000 0.452 428 Q N -0.984 118.828 119.800 0.020 0.000 2.482 428 Q HA -0.061 4.856 4.340 0.962 0.000 0.209 428 Q C 0.618 176.459 176.000 -0.265 0.000 0.961 428 Q CA 0.843 56.567 55.803 -0.132 0.000 0.945 428 Q CB -0.079 28.605 28.738 -0.090 0.000 1.012 428 Q HN 0.305 nan 8.270 nan 0.000 0.515 429 Y N 0.594 120.781 120.300 -0.188 0.000 2.457 429 Y HA 0.320 5.447 4.550 0.962 0.000 0.263 429 Y C 0.636 176.409 175.900 -0.212 0.000 1.164 429 Y CA -0.247 57.749 58.100 -0.172 0.000 1.274 429 Y CB 0.632 39.004 38.460 -0.147 0.000 1.097 429 Y HN 0.030 nan 8.280 nan 0.000 0.523 430 L N 0.070 121.197 121.223 -0.159 0.000 2.387 430 L HA 0.278 5.195 4.340 0.962 0.000 0.266 430 L C 0.372 177.158 176.870 -0.141 0.000 1.059 430 L CA -1.150 53.594 54.840 -0.160 0.000 0.801 430 L CB 0.859 42.782 42.059 -0.227 0.000 1.223 430 L HN -0.061 nan 8.230 nan 0.000 0.456 431 E N 2.608 122.751 120.200 -0.096 0.000 2.383 431 E HA 0.090 5.017 4.350 0.962 0.000 0.257 431 E C -2.352 174.173 176.600 -0.125 0.000 1.079 431 E CA -1.097 55.255 56.400 -0.079 0.000 0.934 431 E CB 0.423 30.105 29.700 -0.030 0.000 0.978 431 E HN 0.108 nan 8.360 nan 0.000 0.462 432 P HA 0.046 nan 4.420 nan 0.000 0.271 432 P C -0.922 176.322 177.300 -0.094 0.000 1.218 432 P CA -0.007 62.964 63.100 -0.215 0.000 0.780 432 P CB 0.418 32.007 31.700 -0.186 0.000 0.901 433 H N -0.036 118.960 119.070 -0.123 0.000 3.107 433 H HA 0.129 5.263 4.556 0.962 0.000 0.301 433 H C 0.902 176.190 175.328 -0.067 0.000 0.981 433 H CA -0.388 55.612 56.048 -0.080 0.000 1.443 433 H CB 0.230 29.924 29.762 -0.113 0.000 1.479 433 H HN 0.428 nan 8.280 nan 0.000 0.564 434 S N 3.118 118.874 115.700 0.093 0.000 2.592 434 S HA -0.012 5.035 4.470 0.962 0.000 0.271 434 S C 1.277 175.911 174.600 0.056 0.000 1.326 434 S CA -0.997 57.234 58.200 0.050 0.000 1.024 434 S CB 1.591 64.817 63.200 0.043 0.000 0.921 434 S HN 0.649 nan 8.310 nan 0.000 0.527 435 Q N 1.004 120.834 119.800 0.050 0.000 2.124 435 Q HA -0.154 4.764 4.340 0.962 0.000 0.202 435 Q C 2.002 178.068 176.000 0.109 0.000 0.977 435 Q CA 1.770 57.612 55.803 0.064 0.000 0.850 435 Q CB -0.504 28.267 28.738 0.054 0.000 0.901 435 Q HN 0.977 nan 8.270 nan 0.000 0.429 436 E N 1.042 121.306 120.200 0.106 0.000 2.051 436 E HA -0.179 4.748 4.350 0.962 0.000 0.192 436 E C 1.573 178.254 176.600 0.136 0.000 0.991 436 E CA 1.003 57.486 56.400 0.140 0.000 0.799 436 E CB 0.154 29.912 29.700 0.096 0.000 0.748 436 E HN 0.263 nan 8.360 nan 0.000 0.449 437 K N -0.075 120.378 120.400 0.089 0.000 2.209 437 K HA -0.125 4.773 4.320 0.962 0.000 0.204 437 K C 1.951 178.614 176.600 0.106 0.000 1.048 437 K CA 0.574 56.900 56.287 0.065 0.000 0.940 437 K CB 0.052 32.569 32.500 0.029 0.000 0.729 437 K HN 0.116 nan 8.250 nan 0.000 0.451 438 L N 0.124 121.429 121.223 0.136 0.000 2.341 438 L HA 0.004 4.921 4.340 0.962 0.000 0.214 438 L C 1.030 178.098 176.870 0.330 0.000 1.115 438 L CA 0.957 55.923 54.840 0.211 0.000 0.820 438 L CB -0.645 41.468 42.059 0.091 0.000 0.944 438 L HN 0.217 nan 8.230 nan 0.000 0.452 439 H N -0.697 118.465 119.070 0.153 0.000 2.803 439 H HA -0.000 5.133 4.556 0.962 0.000 0.330 439 H C -0.822 174.627 175.328 0.202 0.000 1.057 439 H CA -0.524 55.628 56.048 0.173 0.000 1.458 439 H CB 0.542 30.383 29.762 0.133 0.000 1.470 439 H HN -0.072 nan 8.280 nan 0.000 0.560 440 F N 7.557 127.594 119.950 0.144 0.000 2.293 440 F HA 0.132 5.236 4.527 0.962 0.000 0.370 440 F C -0.499 175.168 175.800 -0.220 0.000 1.090 440 F CA -1.252 56.719 58.000 -0.050 0.000 1.133 440 F CB -0.171 38.825 39.000 -0.006 0.000 1.360 440 F HN 0.363 nan 8.300 nan 0.000 0.489 441 V N 4.038 123.908 119.914 -0.074 0.000 2.557 441 V HA 0.467 5.165 4.120 0.962 0.000 0.301 441 V C 0.986 177.057 176.094 -0.038 0.000 1.026 441 V CA 0.425 62.597 62.300 -0.213 0.000 1.137 441 V CB 0.138 31.863 31.823 -0.163 0.000 0.917 441 V HN 1.274 nan 8.190 nan 0.000 0.484 442 G N 2.651 111.426 108.800 -0.041 0.000 2.199 442 G HA2 -0.185 4.353 3.960 0.962 0.000 0.254 442 G HA3 -0.185 4.353 3.960 0.962 0.000 0.254 442 G C 0.067 174.862 174.900 -0.175 0.000 0.982 442 G CA 0.003 45.058 45.100 -0.075 0.000 0.632 442 G HN 1.428 nan 8.290 nan 0.000 0.529 443 V N 1.099 120.837 119.914 -0.293 0.000 2.417 443 V HA 0.710 5.408 4.120 0.962 0.000 0.291 443 V C 0.205 176.214 176.094 -0.143 0.000 1.024 443 V CA -0.349 61.707 62.300 -0.407 0.000 0.861 443 V CB 1.775 32.949 31.823 -1.081 0.000 0.985 443 V HN 0.435 nan 8.190 nan 0.000 0.436 444 K N 3.604 123.953 120.400 -0.085 0.000 2.482 444 K HA 0.641 5.539 4.320 0.962 0.000 0.251 444 K C -1.616 174.991 176.600 0.011 0.000 0.936 444 K CA -0.615 55.678 56.287 0.010 0.000 0.791 444 K CB 2.380 34.901 32.500 0.035 0.000 1.213 444 K HN 0.430 nan 8.250 nan 0.000 0.428 445 V N 5.288 125.242 119.914 0.067 0.000 2.339 445 V HA 0.068 4.766 4.120 0.962 0.000 0.261 445 V C 0.825 176.941 176.094 0.037 0.000 1.058 445 V CA -0.550 61.775 62.300 0.041 0.000 0.897 445 V CB 0.699 32.590 31.823 0.113 0.000 1.052 445 V HN 0.792 nan 8.190 nan 0.000 0.480 446 N N 3.481 122.153 118.700 -0.047 0.000 2.216 446 N HA -0.013 5.304 4.740 0.962 0.000 0.183 446 N C 0.619 176.006 175.510 -0.205 0.000 1.017 446 N CA 0.951 53.975 53.050 -0.042 0.000 0.861 446 N CB 0.073 38.539 38.487 -0.034 0.000 0.986 446 N HN 0.689 nan 8.380 nan 0.000 0.428 447 N N -1.340 117.093 118.700 -0.444 0.000 2.859 447 N HA 0.325 5.642 4.740 0.962 0.000 0.250 447 N C -2.133 172.946 175.510 -0.718 0.000 1.341 447 N CA -0.413 52.189 53.050 -0.746 0.000 0.881 447 N CB 1.719 40.036 38.487 -0.282 0.000 1.516 447 N HN -0.327 nan 8.380 nan 0.000 0.503 448 V N 1.289 120.766 119.914 -0.728 0.000 2.668 448 V HA 0.579 5.276 4.120 0.962 0.000 0.304 448 V C -0.911 175.169 176.094 -0.023 0.000 1.071 448 V CA -0.659 61.496 62.300 -0.242 0.000 0.894 448 V CB 1.778 33.578 31.823 -0.038 0.000 1.008 448 V HN 0.476 nan 8.190 nan 0.000 0.425 449 V N 5.269 125.198 119.914 0.024 0.000 2.540 449 V HA 0.635 5.332 4.120 0.962 0.000 0.302 449 V C -0.465 175.671 176.094 0.070 0.000 1.035 449 V CA -0.654 61.677 62.300 0.051 0.000 0.873 449 V CB 2.193 34.035 31.823 0.031 0.000 0.992 449 V HN 0.604 nan 8.190 nan 0.000 0.428 450 V N 3.009 122.945 119.914 0.037 0.000 2.555 450 V HA 0.472 5.170 4.120 0.962 0.000 0.302 450 V C -0.201 175.888 176.094 -0.007 0.000 1.038 450 V CA -0.822 61.478 62.300 0.000 0.000 0.887 450 V CB 1.844 33.539 31.823 -0.213 0.000 0.991 450 V HN 0.814 nan 8.190 nan 0.000 0.434 451 D N 2.006 122.441 120.400 0.058 0.000 2.372 451 D HA 0.112 5.329 4.640 0.962 0.000 0.243 451 D C 0.278 176.566 176.300 -0.019 0.000 1.297 451 D CA -0.191 53.841 54.000 0.052 0.000 0.958 451 D CB 0.648 41.525 40.800 0.128 0.000 1.114 451 D HN 0.499 nan 8.370 nan 0.000 0.496 452 K N 0.389 120.786 120.400 -0.004 0.000 2.448 452 K HA 0.051 4.949 4.320 0.962 0.000 0.278 452 K C -0.840 175.738 176.600 -0.036 0.000 1.009 452 K CA -0.393 55.883 56.287 -0.018 0.000 0.995 452 K CB 0.277 32.750 32.500 -0.045 0.000 0.917 452 K HN 0.090 nan 8.250 nan 0.000 0.481 453 L N 5.252 126.444 121.223 -0.052 0.000 2.265 453 L HA 0.336 5.254 4.340 0.962 0.000 0.289 453 L C -0.854 176.076 176.870 0.099 0.000 1.033 453 L CA -0.354 54.410 54.840 -0.126 0.000 0.814 453 L CB 1.384 43.275 42.059 -0.280 0.000 1.203 453 L HN 0.333 nan 8.230 nan 0.000 0.423 454 V N 1.998 121.992 119.914 0.134 0.000 2.623 454 V HA 0.673 5.370 4.120 0.962 0.000 0.304 454 V C 0.086 176.306 176.094 0.210 0.000 1.054 454 V CA -0.749 61.660 62.300 0.182 0.000 0.882 454 V CB 2.168 34.078 31.823 0.144 0.000 1.002 454 V HN 0.818 nan 8.190 nan 0.000 0.424 455 T N 1.337 115.971 114.554 0.134 0.000 2.949 455 T HA 0.978 5.905 4.350 0.962 0.000 0.287 455 T C -0.717 173.908 174.700 -0.125 0.000 1.034 455 T CA -0.642 61.465 62.100 0.011 0.000 1.018 455 T CB 2.200 71.070 68.868 0.003 0.000 1.135 455 T HN 1.125 nan 8.240 nan 0.000 0.532 456 F N -1.962 117.767 119.950 -0.369 0.000 2.842 456 F HA 0.715 5.819 4.527 0.963 0.000 0.319 456 F C -2.351 173.211 175.800 -0.396 0.000 1.159 456 F CA -2.142 55.549 58.000 -0.516 0.000 0.902 456 F CB 0.570 39.382 39.000 -0.314 0.000 1.311 456 F HN 0.518 nan 8.300 nan 0.000 0.453 457 F N 1.517 121.561 119.950 0.158 0.000 2.421 457 F HA 0.589 5.694 4.527 0.963 0.000 0.337 457 F C -0.010 175.741 175.800 -0.082 0.000 1.105 457 F CA -0.543 57.460 58.000 0.004 0.000 1.049 457 F CB 1.744 40.798 39.000 0.092 0.000 1.139 457 F HN 0.671 nan 8.300 nan 0.000 0.479 458 E N 2.730 122.995 120.200 0.108 0.000 2.275 458 E HA 0.303 5.230 4.350 0.962 0.000 0.270 458 E C -1.561 175.103 176.600 0.106 0.000 0.882 458 E CA -0.802 55.643 56.400 0.075 0.000 0.758 458 E CB 1.088 30.947 29.700 0.265 0.000 1.195 458 E HN 0.436 nan 8.360 nan 0.000 0.419 459 Y N 2.350 122.728 120.300 0.130 0.000 2.702 459 Y HA 0.072 5.199 4.550 0.962 0.000 0.336 459 Y C -0.352 175.674 175.900 0.209 0.000 1.235 459 Y CA 0.633 58.821 58.100 0.146 0.000 1.492 459 Y CB 0.219 38.740 38.460 0.102 0.000 1.308 459 Y HN 0.423 nan 8.280 nan 0.000 0.589 460 Y N 2.491 122.937 120.300 0.243 0.000 2.433 460 Y HA 0.392 5.519 4.550 0.961 0.000 0.337 460 Y C -1.449 174.525 175.900 0.123 0.000 1.026 460 Y CA -1.192 57.008 58.100 0.166 0.000 1.037 460 Y CB 1.206 39.761 38.460 0.159 0.000 1.245 460 Y HN 0.576 nan 8.280 nan 0.000 0.443 461 D N 5.961 126.129 120.400 -0.387 0.000 2.252 461 D HA 0.444 5.661 4.640 0.962 0.000 0.245 461 D C -1.156 175.007 176.300 -0.228 0.000 1.009 461 D CA 0.050 53.892 54.000 -0.263 0.000 0.870 461 D CB 1.853 42.498 40.800 -0.257 0.000 1.251 461 D HN 0.437 nan 8.370 nan 0.000 0.460 462 F N -1.410 118.483 119.950 -0.095 0.000 2.613 462 F HA 0.398 5.501 4.527 0.960 0.000 0.310 462 F C -0.599 175.264 175.800 0.106 0.000 1.085 462 F CA -1.215 56.821 58.000 0.059 0.000 0.945 462 F CB 1.306 40.472 39.000 0.276 0.000 1.298 462 F HN -0.051 nan 8.300 nan 0.000 0.455 463 D N 2.158 122.727 120.400 0.281 0.000 2.358 463 D HA 0.356 5.574 4.640 0.962 0.000 0.258 463 D C 0.193 176.624 176.300 0.219 0.000 1.223 463 D CA 0.426 54.541 54.000 0.191 0.000 0.886 463 D CB 1.555 42.505 40.800 0.250 0.000 1.120 463 D HN 0.844 nan 8.370 nan 0.000 0.482 464 A N 3.089 125.922 122.820 0.022 0.000 2.594 464 A HA 0.128 5.026 4.320 0.962 0.000 0.287 464 A C 1.625 179.254 177.584 0.076 0.000 1.227 464 A CA -0.317 51.759 52.037 0.065 0.000 0.952 464 A CB 0.078 18.985 19.000 -0.154 0.000 1.161 464 A HN 0.531 nan 8.150 nan 0.000 0.524 465 T N 0.811 115.427 114.554 0.103 0.000 2.881 465 T HA -0.139 4.789 4.350 0.962 0.000 0.270 465 T C 1.614 176.348 174.700 0.056 0.000 1.068 465 T CA 1.390 63.541 62.100 0.085 0.000 1.131 465 T CB -0.318 68.597 68.868 0.079 0.000 0.871 465 T HN 0.501 nan 8.240 nan 0.000 0.479 466 N N 0.973 119.708 118.700 0.059 0.000 2.513 466 N HA -0.061 5.256 4.740 0.962 0.000 0.187 466 N C 1.697 177.220 175.510 0.022 0.000 1.056 466 N CA 0.844 53.906 53.050 0.021 0.000 0.907 466 N CB -0.340 38.170 38.487 0.038 0.000 0.954 466 N HN 0.424 nan 8.380 nan 0.000 0.445 467 T N 0.032 114.628 114.554 0.070 0.000 2.867 467 T HA -0.002 4.926 4.350 0.962 0.000 0.268 467 T C 1.110 175.950 174.700 0.233 0.000 1.057 467 T CA 0.513 62.686 62.100 0.122 0.000 1.136 467 T CB 0.335 69.229 68.868 0.044 0.000 0.874 467 T HN -0.090 nan 8.240 nan 0.000 0.466 468 V N 0.891 120.891 119.914 0.143 0.000 2.973 468 V HA 0.457 5.155 4.120 0.962 0.000 0.314 468 V C -0.624 175.455 176.094 -0.024 0.000 1.066 468 V CA -0.998 61.420 62.300 0.196 0.000 1.021 468 V CB 1.383 33.320 31.823 0.190 0.000 1.076 468 V HN 0.199 nan 8.190 nan 0.000 0.462 469 F N 2.570 122.586 119.950 0.110 0.000 2.436 469 F HA 0.559 5.650 4.527 0.939 0.000 0.340 469 F C 0.261 176.096 175.800 0.057 0.000 1.113 469 F CA -0.426 57.618 58.000 0.075 0.000 1.022 469 F CB 1.100 40.111 39.000 0.017 0.000 1.128 469 F HN 0.143 nan 8.300 nan 0.000 0.466 470 L N 1.873 123.218 121.223 0.203 0.000 2.421 470 L HA 0.425 5.342 4.340 0.962 0.000 0.263 470 L C 0.552 177.487 176.870 0.108 0.000 1.122 470 L CA -0.602 54.319 54.840 0.135 0.000 0.804 470 L CB 1.059 43.188 42.059 0.116 0.000 1.150 470 L HN 0.541 nan 8.230 nan 0.000 0.457 471 T N -0.054 114.537 114.554 0.062 0.000 2.904 471 T HA -0.005 4.923 4.350 0.962 0.000 0.290 471 T C 1.093 175.799 174.700 0.009 0.000 1.018 471 T CA -0.247 61.871 62.100 0.030 0.000 1.075 471 T CB 1.252 70.130 68.868 0.016 0.000 0.986 471 T HN 0.691 nan 8.240 nan 0.000 0.523 472 E N 1.166 121.362 120.200 -0.007 0.000 2.097 472 E HA -0.205 4.722 4.350 0.962 0.000 0.196 472 E C 1.674 178.249 176.600 -0.040 0.000 1.000 472 E CA 1.328 57.711 56.400 -0.028 0.000 0.804 472 E CB 0.175 29.854 29.700 -0.034 0.000 0.740 472 E HN 0.505 nan 8.360 nan 0.000 0.454 473 E N 0.466 120.647 120.200 -0.033 0.000 2.072 473 E HA -0.174 4.754 4.350 0.962 0.000 0.191 473 E C 1.952 178.523 176.600 -0.047 0.000 0.985 473 E CA 0.955 57.332 56.400 -0.039 0.000 0.801 473 E CB -0.153 29.530 29.700 -0.028 0.000 0.750 473 E HN 0.438 nan 8.360 nan 0.000 0.452 474 E N 0.627 120.807 120.200 -0.034 0.000 2.204 474 E HA -0.119 4.808 4.350 0.962 0.000 0.195 474 E C 2.124 178.669 176.600 -0.092 0.000 0.990 474 E CA 0.458 56.832 56.400 -0.043 0.000 0.821 474 E CB -0.101 29.596 29.700 -0.005 0.000 0.750 474 E HN 0.205 nan 8.360 nan 0.000 0.477 475 L N 0.615 121.787 121.223 -0.084 0.000 2.376 475 L HA -0.104 4.813 4.340 0.962 0.000 0.219 475 L C 1.977 178.742 176.870 -0.175 0.000 1.133 475 L CA 0.801 55.561 54.840 -0.133 0.000 0.816 475 L CB -0.074 41.941 42.059 -0.073 0.000 0.933 475 L HN 0.014 nan 8.230 nan 0.000 0.449 476 K N -1.230 119.091 120.400 -0.132 0.000 2.418 476 K HA 0.010 4.908 4.320 0.962 0.000 0.195 476 K C 0.939 177.459 176.600 -0.132 0.000 1.035 476 K CA 0.315 56.529 56.287 -0.123 0.000 1.003 476 K CB 0.222 32.670 32.500 -0.088 0.000 0.793 476 K HN 0.135 nan 8.250 nan 0.000 0.494 477 T N 0.501 114.962 114.554 -0.154 0.000 2.883 477 T HA 0.227 5.155 4.350 0.962 0.000 0.284 477 T C -1.280 173.283 174.700 -0.227 0.000 1.041 477 T CA -1.042 60.970 62.100 -0.146 0.000 1.007 477 T CB 1.009 69.819 68.868 -0.096 0.000 1.220 477 T HN 0.112 nan 8.240 nan 0.000 0.552 478 K N 1.250 121.548 120.400 -0.169 0.000 2.414 478 K HA 0.118 5.016 4.320 0.962 0.000 0.272 478 K C -0.843 175.643 176.600 -0.190 0.000 0.993 478 K CA -0.175 56.005 56.287 -0.179 0.000 0.964 478 K CB -0.062 32.411 32.500 -0.046 0.000 0.925 478 K HN 0.542 nan 8.250 nan 0.000 0.487 479 Y N 2.508 122.795 120.300 -0.021 0.000 2.717 479 Y HA -0.048 5.076 4.550 0.957 0.000 0.330 479 Y C -0.905 174.884 175.900 -0.184 0.000 1.217 479 Y CA -1.366 56.646 58.100 -0.147 0.000 1.506 479 Y CB 0.173 38.478 38.460 -0.259 0.000 1.268 479 Y HN 0.665 nan 8.280 nan 0.000 0.561 480 P HA -0.225 nan 4.420 nan 0.000 0.216 480 P C -0.352 176.976 177.300 0.047 0.000 1.153 480 P CA 1.903 65.004 63.100 0.001 0.000 0.848 480 P CB 0.105 31.817 31.700 0.020 0.000 0.787 481 H N -1.820 117.319 119.070 0.115 0.000 2.741 481 H HA -0.154 4.981 4.556 0.965 0.000 0.305 481 H C 1.291 176.648 175.328 0.048 0.000 1.169 481 H CA 0.413 56.525 56.048 0.107 0.000 1.144 481 H CB -2.630 27.207 29.762 0.125 0.000 1.397 481 H HN 0.207 nan 8.280 nan 0.000 0.409 482 N N 0.022 118.775 118.700 0.089 0.000 2.171 482 N HA -0.044 5.274 4.740 0.962 0.000 0.184 482 N C 0.076 175.688 175.510 0.170 0.000 1.021 482 N CA 0.881 53.959 53.050 0.046 0.000 0.854 482 N CB 0.275 38.837 38.487 0.125 0.000 0.994 482 N HN 0.216 nan 8.380 nan 0.000 0.426 483 L N 1.059 122.419 121.223 0.228 0.000 2.312 483 L HA 0.429 5.347 4.340 0.962 0.000 0.281 483 L C 0.049 177.031 176.870 0.186 0.000 1.070 483 L CA -0.024 54.984 54.840 0.280 0.000 0.805 483 L CB 0.920 43.115 42.059 0.227 0.000 1.174 483 L HN 0.023 nan 8.230 nan 0.000 0.434 484 K N 1.456 121.963 120.400 0.179 0.000 2.397 484 K HA 0.627 5.525 4.320 0.962 0.000 0.253 484 K C -1.276 175.261 176.600 -0.105 0.000 0.932 484 K CA -0.618 55.653 56.287 -0.027 0.000 0.795 484 K CB 2.636 35.103 32.500 -0.056 0.000 1.159 484 K HN 0.265 nan 8.250 nan 0.000 0.424 485 V N 3.669 123.325 119.914 -0.430 0.000 2.394 485 V HA 0.397 5.095 4.120 0.962 0.000 0.282 485 V C -0.268 175.628 176.094 -0.331 0.000 1.031 485 V CA -0.634 61.415 62.300 -0.418 0.000 0.881 485 V CB 1.426 32.788 31.823 -0.769 0.000 0.982 485 V HN 0.639 nan 8.190 nan 0.000 0.451 486 R N 4.309 124.650 120.500 -0.266 0.000 2.437 486 R HA 0.639 5.557 4.340 0.962 0.000 0.310 486 R C -1.011 175.239 176.300 -0.083 0.000 0.955 486 R CA -0.460 55.481 56.100 -0.266 0.000 0.851 486 R CB 1.274 31.167 30.300 -0.679 0.000 1.161 486 R HN 0.816 nan 8.270 nan 0.000 0.446 487 Q N 4.603 124.477 119.800 0.123 0.000 2.345 487 Q HA 0.418 5.336 4.340 0.962 0.000 0.275 487 Q C -2.640 173.548 176.000 0.313 0.000 1.063 487 Q CA -2.322 53.584 55.803 0.171 0.000 0.819 487 Q CB 3.184 31.975 28.738 0.088 0.000 1.356 487 Q HN 0.466 nan 8.270 nan 0.000 0.418 488 P HA 0.182 nan 4.420 nan 0.000 0.282 488 P C -0.900 176.609 177.300 0.350 0.000 1.262 488 P CA -0.162 63.065 63.100 0.213 0.000 0.773 488 P CB 0.960 32.681 31.700 0.036 0.000 0.879 489 R N 2.100 122.834 120.500 0.390 0.000 2.711 489 R HA 0.421 5.338 4.340 0.962 0.000 0.284 489 R C -0.045 176.499 176.300 0.406 0.000 0.968 489 R CA -1.406 54.953 56.100 0.433 0.000 0.924 489 R CB 1.510 31.938 30.300 0.214 0.000 1.162 489 R HN 0.394 nan 8.270 nan 0.000 0.465 490 L N 1.869 123.333 121.223 0.401 0.000 2.543 490 L HA 0.038 4.955 4.340 0.962 0.000 0.285 490 L C -0.277 176.483 176.870 -0.184 0.000 1.236 490 L CA 1.268 56.089 54.840 -0.032 0.000 0.871 490 L CB -0.097 42.020 42.059 0.097 0.000 1.121 490 L HN 0.762 nan 8.230 nan 0.000 0.501 491 N N 0.683 119.092 118.700 -0.485 0.000 3.020 491 N HA 0.492 5.810 4.740 0.962 0.000 0.248 491 N C -1.969 173.120 175.510 -0.702 0.000 1.480 491 N CA -0.726 51.978 53.050 -0.577 0.000 0.874 491 N CB 0.914 38.924 38.487 -0.795 0.000 1.433 491 N HN 0.864 nan 8.380 nan 0.000 0.530 492 H N -0.624 118.125 119.070 -0.536 0.000 3.016 492 H HA 0.299 5.432 4.556 0.962 0.000 0.362 492 H C -1.483 173.935 175.328 0.151 0.000 1.233 492 H CA -0.670 55.279 56.048 -0.165 0.000 1.124 492 H CB 0.852 30.608 29.762 -0.010 0.000 1.850 492 H HN 0.486 nan 8.280 nan 0.000 0.549 493 Q N 1.187 121.166 119.800 0.297 0.000 2.340 493 Q HA 0.297 5.214 4.340 0.962 0.000 0.249 493 Q C -2.292 173.816 176.000 0.180 0.000 0.957 493 Q CA -1.611 54.311 55.803 0.199 0.000 0.882 493 Q CB 0.836 29.690 28.738 0.193 0.000 1.235 493 Q HN 0.395 nan 8.270 nan 0.000 0.439 494 P HA -0.001 nan 4.420 nan 0.000 0.269 494 P C -1.237 176.135 177.300 0.120 0.000 1.215 494 P CA 0.234 63.304 63.100 -0.049 0.000 0.780 494 P CB 0.330 31.954 31.700 -0.126 0.000 0.898 495 F N -0.897 119.057 119.950 0.007 0.000 2.619 495 F HA 0.576 5.680 4.527 0.962 0.000 0.308 495 F C -0.849 174.952 175.800 0.003 0.000 1.097 495 F CA -1.119 56.892 58.000 0.019 0.000 0.953 495 F CB 1.184 40.218 39.000 0.056 0.000 1.287 495 F HN 0.035 nan 8.300 nan 0.000 0.446 496 N N 2.096 120.914 118.700 0.196 0.000 2.466 496 N HA 0.585 5.902 4.740 0.962 0.000 0.294 496 N C -1.211 174.452 175.510 0.255 0.000 1.129 496 N CA -0.440 52.686 53.050 0.127 0.000 0.931 496 N CB 2.520 41.048 38.487 0.069 0.000 1.193 496 N HN 0.667 nan 8.380 nan 0.000 0.500 497 I N 1.998 122.718 120.570 0.249 0.000 2.420 497 I HA 0.201 4.949 4.170 0.962 0.000 0.282 497 I C -0.682 175.543 176.117 0.181 0.000 1.019 497 I CA -0.658 60.812 61.300 0.282 0.000 1.130 497 I CB 0.973 39.239 38.000 0.443 0.000 1.262 497 I HN 0.208 nan 8.210 nan 0.000 0.454 498 N N 7.246 126.017 118.700 0.118 0.000 2.419 498 N HA 0.483 5.800 4.740 0.962 0.000 0.264 498 N C -0.784 174.749 175.510 0.038 0.000 1.031 498 N CA -0.151 52.939 53.050 0.066 0.000 0.951 498 N CB 1.204 39.714 38.487 0.038 0.000 1.101 498 N HN 0.430 nan 8.380 nan 0.000 0.488 499 I N 0.888 121.476 120.570 0.030 0.000 2.354 499 I HA 0.214 4.962 4.170 0.962 0.000 0.292 499 I C -0.331 175.759 176.117 -0.045 0.000 0.989 499 I CA -0.648 60.646 61.300 -0.011 0.000 1.188 499 I CB 1.379 39.397 38.000 0.030 0.000 1.342 499 I HN 0.376 nan 8.210 nan 0.000 0.457 500 D N 8.536 128.880 120.400 -0.093 0.000 2.392 500 D HA 0.446 5.663 4.640 0.962 0.000 0.228 500 D C -0.795 175.460 176.300 -0.076 0.000 1.074 500 D CA -0.246 53.706 54.000 -0.079 0.000 0.838 500 D CB 1.058 41.800 40.800 -0.097 0.000 1.067 500 D HN 0.352 nan 8.370 nan 0.000 0.511 501 I N 2.801 123.343 120.570 -0.048 0.000 2.433 501 I HA 0.220 4.967 4.170 0.962 0.000 0.292 501 I C -0.073 176.022 176.117 -0.036 0.000 1.001 501 I CA -1.010 60.263 61.300 -0.045 0.000 1.119 501 I CB 1.971 39.942 38.000 -0.049 0.000 1.289 501 I HN 0.058 nan 8.210 nan 0.000 0.438 502 K N 5.770 126.147 120.400 -0.038 0.000 2.367 502 K HA 0.733 5.631 4.320 0.962 0.000 0.263 502 K C -1.101 175.466 176.600 -0.055 0.000 1.000 502 K CA -0.241 56.027 56.287 -0.032 0.000 0.891 502 K CB 1.314 33.806 32.500 -0.014 0.000 1.117 502 K HN 0.679 nan 8.250 nan 0.000 0.443 503 A N 3.488 126.272 122.820 -0.061 0.000 2.340 503 A HA 0.465 5.363 4.320 0.962 0.000 0.331 503 A C -0.202 177.347 177.584 -0.059 0.000 1.140 503 A CA -0.668 51.313 52.037 -0.092 0.000 0.801 503 A CB 0.861 19.791 19.000 -0.117 0.000 1.234 503 A HN 0.768 nan 8.150 nan 0.000 0.469 504 D N -0.205 120.157 120.400 -0.064 0.000 2.146 504 D HA 0.099 5.317 4.640 0.962 0.000 0.209 504 D C 1.192 177.476 176.300 -0.027 0.000 0.973 504 D CA 2.243 56.222 54.000 -0.034 0.000 0.860 504 D CB -0.169 40.615 40.800 -0.027 0.000 1.015 504 D HN 0.568 nan 8.370 nan 0.000 0.465 505 V N -2.300 117.594 119.914 -0.034 0.000 3.166 505 V HA 0.856 5.553 4.120 0.962 0.000 0.317 505 V C -0.461 175.623 176.094 -0.018 0.000 1.136 505 V CA -1.320 60.971 62.300 -0.015 0.000 1.035 505 V CB 1.486 33.310 31.823 0.001 0.000 1.110 505 V HN 0.079 nan 8.190 nan 0.000 0.450 506 A N 1.497 124.318 122.820 0.001 0.000 2.331 506 A HA 0.869 5.766 4.320 0.962 0.000 0.283 506 A C 0.313 177.919 177.584 0.037 0.000 1.142 506 A CA 0.341 52.384 52.037 0.009 0.000 0.812 506 A CB 0.055 19.061 19.000 0.010 0.000 1.074 506 A HN 1.751 nan 8.150 nan 0.000 0.497 507 T N -0.644 113.945 114.554 0.057 0.000 2.802 507 T HA 0.452 5.380 4.350 0.962 0.000 0.311 507 T C -1.532 173.252 174.700 0.141 0.000 1.405 507 T CA -0.971 61.203 62.100 0.122 0.000 1.016 507 T CB 1.260 70.261 68.868 0.221 0.000 1.352 507 T HN 0.463 nan 8.240 nan 0.000 0.498 508 D N 1.166 121.675 120.400 0.182 0.000 2.316 508 D HA 0.562 5.779 4.640 0.962 0.000 0.245 508 D C -0.273 176.179 176.300 0.254 0.000 1.171 508 D CA -0.049 54.071 54.000 0.199 0.000 0.856 508 D CB 1.524 42.511 40.800 0.312 0.000 1.090 508 D HN 0.865 nan 8.370 nan 0.000 0.476 509 A N 2.292 125.221 122.820 0.182 0.000 2.356 509 A HA 0.599 5.497 4.320 0.962 0.000 0.323 509 A C -0.416 177.131 177.584 -0.061 0.000 1.119 509 A CA -0.697 51.440 52.037 0.167 0.000 0.790 509 A CB 1.459 20.635 19.000 0.293 0.000 1.273 509 A HN 0.341 nan 8.150 nan 0.000 0.452 510 V N 1.522 121.260 119.914 -0.293 0.000 2.427 510 V HA 0.542 5.239 4.120 0.962 0.000 0.286 510 V C -0.204 175.571 176.094 -0.532 0.000 1.034 510 V CA -0.471 61.544 62.300 -0.474 0.000 0.893 510 V CB 1.327 32.656 31.823 -0.824 0.000 0.982 510 V HN 0.864 nan 8.190 nan 0.000 0.452 511 V N 6.225 125.841 119.914 -0.497 0.000 2.444 511 V HA 0.613 5.311 4.120 0.962 0.000 0.294 511 V C -0.359 175.523 176.094 -0.352 0.000 1.022 511 V CA -0.457 61.559 62.300 -0.473 0.000 0.850 511 V CB 1.488 32.922 31.823 -0.649 0.000 0.992 511 V HN 0.933 nan 8.190 nan 0.000 0.426 512 K N 6.271 126.628 120.400 -0.071 0.000 2.221 512 K HA 0.715 5.612 4.320 0.962 0.000 0.243 512 K C -1.243 175.366 176.600 0.015 0.000 0.968 512 K CA -0.802 55.464 56.287 -0.035 0.000 0.846 512 K CB 2.587 35.113 32.500 0.043 0.000 1.141 512 K HN 0.647 nan 8.250 nan 0.000 0.434 513 I N 2.421 122.876 120.570 -0.191 0.000 2.478 513 I HA 0.360 5.108 4.170 0.962 0.000 0.287 513 I C -1.142 174.770 176.117 -0.342 0.000 1.042 513 I CA -0.673 60.560 61.300 -0.111 0.000 1.067 513 I CB 0.977 38.907 38.000 -0.117 0.000 1.233 513 I HN 0.379 nan 8.210 nan 0.000 0.431 514 F N 5.323 125.269 119.950 -0.006 0.000 2.579 514 F HA 0.623 5.727 4.527 0.962 0.000 0.324 514 F C 0.039 175.763 175.800 -0.127 0.000 1.058 514 F CA -0.814 57.200 58.000 0.024 0.000 0.944 514 F CB 2.015 41.188 39.000 0.287 0.000 1.245 514 F HN 0.279 nan 8.300 nan 0.000 0.477 515 M N 1.607 121.279 119.600 0.121 0.000 2.253 515 M HA 0.732 5.789 4.480 0.962 0.000 0.314 515 M C -0.847 175.538 176.300 0.140 0.000 1.019 515 M CA -0.130 55.096 55.300 -0.122 0.000 0.932 515 M CB 1.401 33.830 32.600 -0.285 0.000 1.606 515 M HN 0.756 nan 8.290 nan 0.000 0.430 516 G N 4.248 113.039 108.800 -0.015 0.000 2.605 516 G HA2 0.791 5.329 3.960 0.962 0.000 0.296 516 G HA3 0.791 5.329 3.960 0.962 0.000 0.296 516 G C -3.313 171.460 174.900 -0.212 0.000 1.304 516 G CA -1.246 43.609 45.100 -0.407 0.000 0.941 516 G HN 0.456 nan 8.290 nan 0.000 0.475 517 P HA 0.235 nan 4.420 nan 0.000 0.274 517 P C -0.171 177.006 177.300 -0.205 0.000 1.246 517 P CA -0.223 62.779 63.100 -0.164 0.000 0.795 517 P CB 2.296 33.952 31.700 -0.073 0.000 1.006 518 K N 0.609 120.801 120.400 -0.346 0.000 2.262 518 K HA 0.126 5.024 4.320 0.962 0.000 0.200 518 K C -0.051 176.140 176.600 -0.682 0.000 1.058 518 K CA 1.151 57.113 56.287 -0.542 0.000 0.974 518 K CB -0.117 31.911 32.500 -0.787 0.000 0.910 518 K HN 0.413 nan 8.250 nan 0.000 0.484 519 Y N 0.591 120.788 120.300 -0.172 0.000 2.598 519 Y HA 0.328 5.455 4.550 0.962 0.000 0.340 519 Y C 0.111 175.983 175.900 -0.047 0.000 1.038 519 Y CA -1.685 56.345 58.100 -0.117 0.000 1.100 519 Y CB 0.800 39.144 38.460 -0.195 0.000 1.281 519 Y HN 0.063 nan 8.280 nan 0.000 0.488 520 N N -0.531 118.290 118.700 0.201 0.000 2.418 520 N HA 0.083 5.400 4.740 0.962 0.000 0.283 520 N C 0.667 176.275 175.510 0.163 0.000 1.267 520 N CA -0.240 52.916 53.050 0.177 0.000 0.975 520 N CB 0.129 38.710 38.487 0.156 0.000 1.167 520 N HN 0.779 nan 8.380 nan 0.000 0.581 521 E N -1.182 119.122 120.200 0.173 0.000 2.267 521 E HA -0.239 4.688 4.350 0.962 0.000 0.197 521 E C 0.097 176.751 176.600 0.090 0.000 0.998 521 E CA 1.139 57.617 56.400 0.131 0.000 0.830 521 E CB -0.435 29.348 29.700 0.138 0.000 0.751 521 E HN 0.468 nan 8.360 nan 0.000 0.491 522 N N 0.330 119.102 118.700 0.119 0.000 2.336 522 N HA 0.061 5.379 4.740 0.962 0.000 0.189 522 N C 0.949 176.499 175.510 0.068 0.000 1.113 522 N CA 0.908 54.039 53.050 0.135 0.000 0.858 522 N CB 1.112 39.738 38.487 0.231 0.000 0.970 522 N HN 0.472 nan 8.380 nan 0.000 0.471 523 G N 0.068 108.852 108.800 -0.026 0.000 2.176 523 G HA2 -0.262 4.275 3.960 0.962 0.000 0.253 523 G HA3 -0.262 4.275 3.960 0.962 0.000 0.253 523 G C -0.088 174.518 174.900 -0.490 0.000 0.979 523 G CA -0.243 44.663 45.100 -0.324 0.000 0.641 523 G HN 0.249 nan 8.290 nan 0.000 0.530 524 F N 0.861 120.795 119.950 -0.027 0.000 2.403 524 F HA 0.591 5.696 4.527 0.962 0.000 0.326 524 F C -1.719 174.221 175.800 0.234 0.000 1.081 524 F CA -2.467 55.565 58.000 0.055 0.000 1.041 524 F CB 1.103 40.111 39.000 0.015 0.000 1.234 524 F HN -0.214 nan 8.300 nan 0.000 0.503 525 P HA -0.054 nan 4.420 nan 0.000 0.263 525 P C -0.246 177.124 177.300 0.117 0.000 1.175 525 P CA 0.300 63.528 63.100 0.214 0.000 0.761 525 P CB 0.348 32.135 31.700 0.145 0.000 0.794 526 I N 2.828 123.407 120.570 0.016 0.000 3.060 526 I HA 0.104 4.851 4.170 0.962 0.000 0.285 526 I C 0.743 176.873 176.117 0.021 0.000 1.190 526 I CA 1.221 62.533 61.300 0.020 0.000 1.363 526 I CB 0.409 38.398 38.000 -0.017 0.000 1.396 526 I HN 0.207 nan 8.210 nan 0.000 0.607 527 T N 5.484 120.063 114.554 0.041 0.000 2.928 527 T HA 0.363 5.291 4.350 0.962 0.000 0.296 527 T C 1.067 175.822 174.700 0.092 0.000 1.000 527 T CA -0.505 61.619 62.100 0.040 0.000 0.989 527 T CB 0.882 69.768 68.868 0.031 0.000 1.005 527 T HN 0.419 nan 8.240 nan 0.000 0.442 528 L N 2.363 123.643 121.223 0.095 0.000 2.127 528 L HA -0.130 4.788 4.340 0.962 0.000 0.211 528 L C 2.204 179.231 176.870 0.261 0.000 1.089 528 L CA 1.496 56.445 54.840 0.182 0.000 0.757 528 L CB -0.215 41.913 42.059 0.114 0.000 0.899 528 L HN 0.652 nan 8.230 nan 0.000 0.434 529 E N -0.018 120.286 120.200 0.172 0.000 2.153 529 E HA -0.146 4.782 4.350 0.962 0.000 0.194 529 E C 1.533 178.312 176.600 0.299 0.000 0.988 529 E CA 0.983 57.504 56.400 0.200 0.000 0.811 529 E CB -0.084 29.668 29.700 0.087 0.000 0.746 529 E HN 0.474 nan 8.360 nan 0.000 0.466 530 N N -0.170 118.640 118.700 0.183 0.000 2.227 530 N HA 0.019 5.336 4.740 0.962 0.000 0.196 530 N C -0.088 175.384 175.510 -0.064 0.000 1.142 530 N CA 0.323 53.423 53.050 0.084 0.000 0.887 530 N CB 0.794 39.299 38.487 0.031 0.000 1.022 530 N HN 0.061 nan 8.380 nan 0.000 0.500 531 D N -0.031 120.371 120.400 0.003 0.000 2.501 531 D HA 0.056 5.273 4.640 0.962 0.000 0.224 531 D C 1.535 177.864 176.300 0.048 0.000 1.202 531 D CA -0.328 53.635 54.000 -0.063 0.000 0.829 531 D CB -0.115 40.697 40.800 0.020 0.000 1.023 531 D HN 0.377 nan 8.370 nan 0.000 0.499 532 W N 1.435 122.849 121.300 0.190 0.000 2.392 532 W HA -0.133 5.105 4.660 0.962 0.000 0.279 532 W C 1.309 177.975 176.519 0.244 0.000 1.225 532 W CA 0.485 57.962 57.345 0.221 0.000 1.233 532 W CB -0.858 28.709 29.460 0.179 0.000 1.122 532 W HN -0.045 nan 8.180 nan 0.000 0.561 533 M N 1.201 120.412 119.600 -0.648 0.000 2.659 533 M HA 0.152 5.209 4.480 0.962 0.000 0.243 533 M C 0.482 176.664 176.300 -0.197 0.000 1.111 533 M CA 1.194 56.194 55.300 -0.500 0.000 1.070 533 M CB -1.083 30.925 32.600 -0.986 0.000 1.525 533 M HN -0.021 nan 8.290 nan 0.000 0.517 534 K N 0.679 120.997 120.400 -0.136 0.000 2.570 534 K HA 0.295 5.193 4.320 0.962 0.000 0.210 534 K C -1.076 175.390 176.600 -0.223 0.000 1.048 534 K CA -0.200 55.998 56.287 -0.149 0.000 1.167 534 K CB 0.069 32.507 32.500 -0.103 0.000 0.892 534 K HN 0.147 nan 8.250 nan 0.000 0.480 535 F N 0.738 120.656 119.950 -0.053 0.000 2.388 535 F HA 0.247 5.352 4.527 0.962 0.000 0.358 535 F C 0.074 176.048 175.800 0.291 0.000 1.122 535 F CA -1.308 56.699 58.000 0.011 0.000 1.056 535 F CB 0.578 39.206 39.000 -0.620 0.000 1.155 535 F HN -0.050 nan 8.300 nan 0.000 0.461 536 F N 4.122 124.218 119.950 0.242 0.000 2.444 536 F HA 0.209 5.314 4.527 0.962 0.000 0.360 536 F C 0.559 176.464 175.800 0.175 0.000 1.106 536 F CA -0.860 57.215 58.000 0.125 0.000 1.170 536 F CB 0.316 39.346 39.000 0.051 0.000 1.113 536 F HN 0.478 nan 8.300 nan 0.000 0.521 537 E N 5.911 125.947 120.200 -0.274 0.000 2.290 537 E HA 0.098 5.026 4.350 0.962 0.000 0.277 537 E C 0.245 176.377 176.600 -0.780 0.000 1.035 537 E CA -0.044 55.971 56.400 -0.642 0.000 0.873 537 E CB 0.736 30.172 29.700 -0.440 0.000 1.029 537 E HN 0.849 nan 8.360 nan 0.000 0.419 538 M N 2.294 121.500 119.600 -0.657 0.000 2.564 538 M HA 0.218 5.275 4.480 0.962 0.000 0.254 538 M C -0.177 175.787 176.300 -0.561 0.000 1.299 538 M CA -0.059 54.947 55.300 -0.491 0.000 1.143 538 M CB 0.718 33.084 32.600 -0.390 0.000 1.427 538 M HN 0.377 nan 8.290 nan 0.000 0.538 539 D N -1.151 118.941 120.400 -0.512 0.000 2.661 539 D HA 0.399 5.617 4.640 0.962 0.000 0.228 539 D C -2.228 174.101 176.300 0.048 0.000 1.210 539 D CA -0.077 53.805 54.000 -0.197 0.000 0.826 539 D CB 2.412 43.105 40.800 -0.179 0.000 1.542 539 D HN 0.026 nan 8.370 nan 0.000 0.447 540 W N 5.413 126.743 121.300 0.051 0.000 3.089 540 W HA 0.508 5.746 4.660 0.962 0.000 0.333 540 W C -2.227 174.436 176.519 0.240 0.000 1.053 540 W CA -1.424 55.964 57.345 0.072 0.000 1.257 540 W CB 0.367 29.859 29.460 0.054 0.000 1.281 540 W HN 0.306 nan 8.180 nan 0.000 0.427 541 F N 2.254 122.401 119.950 0.329 0.000 2.678 541 F HA 0.725 5.829 4.527 0.962 0.000 0.308 541 F C -0.343 175.492 175.800 0.058 0.000 1.118 541 F CA -1.098 56.972 58.000 0.118 0.000 0.959 541 F CB 0.762 39.819 39.000 0.095 0.000 1.305 541 F HN 0.141 nan 8.300 nan 0.000 0.443 542 T N -0.638 113.945 114.554 0.048 0.000 2.909 542 T HA 0.607 5.535 4.350 0.962 0.000 0.289 542 T C -1.246 173.524 174.700 0.117 0.000 1.005 542 T CA -0.220 61.798 62.100 -0.136 0.000 1.084 542 T CB 1.250 69.849 68.868 -0.448 0.000 0.975 542 T HN 1.068 nan 8.240 nan 0.000 0.509 543 H N -0.158 118.877 119.070 -0.058 0.000 3.038 543 H HA 0.402 5.535 4.556 0.962 0.000 0.362 543 H C -1.207 174.131 175.328 0.016 0.000 1.167 543 H CA -0.748 55.327 56.048 0.044 0.000 1.197 543 H CB 1.534 31.358 29.762 0.103 0.000 1.840 543 H HN 0.650 nan 8.280 nan 0.000 0.540 544 K N 5.125 125.284 120.400 -0.401 0.000 2.284 544 K HA 0.313 5.211 4.320 0.962 0.000 0.287 544 K C -0.307 176.191 176.600 -0.170 0.000 1.081 544 K CA -0.300 55.864 56.287 -0.206 0.000 0.910 544 K CB 0.787 33.183 32.500 -0.172 0.000 1.088 544 K HN 0.420 nan 8.250 nan 0.000 0.478 545 I N 3.024 123.597 120.570 0.005 0.000 2.395 545 I HA 0.068 4.815 4.170 0.962 0.000 0.289 545 I C 0.874 176.994 176.117 0.005 0.000 1.023 545 I CA -0.341 60.986 61.300 0.045 0.000 1.350 545 I CB 1.307 39.324 38.000 0.028 0.000 1.409 545 I HN 0.618 nan 8.210 nan 0.000 0.507 546 T N 3.408 117.968 114.554 0.010 0.000 2.925 546 T HA 0.502 5.430 4.350 0.962 0.000 0.285 546 T C -2.619 172.079 174.700 -0.004 0.000 1.021 546 T CA -2.394 59.707 62.100 0.001 0.000 1.042 546 T CB 1.611 70.482 68.868 0.005 0.000 1.037 546 T HN 0.179 nan 8.240 nan 0.000 0.481 547 P HA 0.406 nan 4.420 nan 0.000 0.266 547 P C 0.968 178.264 177.300 -0.007 0.000 1.195 547 P CA 1.392 64.485 63.100 -0.011 0.000 0.768 547 P CB 0.088 31.784 31.700 -0.006 0.000 0.838 548 G N 1.585 110.378 108.800 -0.012 0.000 2.481 548 G HA2 -0.166 4.372 3.960 0.962 0.000 0.230 548 G HA3 -0.166 4.372 3.960 0.962 0.000 0.230 548 G C -0.742 174.154 174.900 -0.007 0.000 1.210 548 G CA -0.453 44.643 45.100 -0.006 0.000 0.936 548 G HN 0.667 nan 8.290 nan 0.000 0.583 549 Q N 1.064 120.864 119.800 0.000 0.000 2.267 549 Q HA 0.638 5.555 4.340 0.962 0.000 0.255 549 Q C -0.303 175.705 176.000 0.012 0.000 0.923 549 Q CA -0.039 55.765 55.803 0.002 0.000 0.925 549 Q CB 0.624 29.363 28.738 0.003 0.000 1.195 549 Q HN 0.612 nan 8.270 nan 0.000 0.417 550 N N 1.530 120.238 118.700 0.013 0.000 2.272 550 N HA 0.626 5.944 4.740 0.962 0.000 0.305 550 N C -1.632 173.890 175.510 0.021 0.000 1.103 550 N CA -0.637 52.436 53.050 0.038 0.000 0.791 550 N CB 2.345 40.867 38.487 0.059 0.000 1.356 550 N HN 0.435 nan 8.380 nan 0.000 0.486 551 T N 1.364 115.938 114.554 0.033 0.000 2.965 551 T HA 0.487 5.414 4.350 0.962 0.000 0.306 551 T C -0.469 174.235 174.700 0.007 0.000 0.991 551 T CA -0.365 61.742 62.100 0.011 0.000 1.001 551 T CB 0.243 69.120 68.868 0.014 0.000 0.984 551 T HN 0.257 nan 8.240 nan 0.000 0.446 552 I N 2.585 123.139 120.570 -0.028 0.000 2.460 552 I HA 0.611 5.359 4.170 0.962 0.000 0.298 552 I C -0.443 175.684 176.117 0.016 0.000 0.989 552 I CA -1.186 60.088 61.300 -0.044 0.000 1.173 552 I CB 1.942 39.870 38.000 -0.121 0.000 1.338 552 I HN 0.235 nan 8.210 nan 0.000 0.456 553 V N 6.027 125.950 119.914 0.014 0.000 2.357 553 V HA 0.415 5.113 4.120 0.962 0.000 0.281 553 V C -0.207 175.886 176.094 -0.002 0.000 1.015 553 V CA -0.688 61.627 62.300 0.024 0.000 0.827 553 V CB 1.341 33.171 31.823 0.013 0.000 1.018 553 V HN 0.577 nan 8.190 nan 0.000 0.432 554 R N 3.569 124.096 120.500 0.044 0.000 2.294 554 R HA 0.417 5.334 4.340 0.962 0.000 0.319 554 R C -0.283 176.004 176.300 -0.021 0.000 0.984 554 R CA -0.304 55.800 56.100 0.007 0.000 0.861 554 R CB 1.623 32.019 30.300 0.161 0.000 1.104 554 R HN 0.740 nan 8.270 nan 0.000 0.451 555 N N 0.387 118.981 118.700 -0.175 0.000 2.473 555 N HA -0.014 5.304 4.740 0.962 0.000 0.291 555 N C 0.906 175.955 175.510 -0.770 0.000 1.083 555 N CA 0.058 52.909 53.050 -0.331 0.000 0.951 555 N CB 1.289 39.633 38.487 -0.237 0.000 1.164 555 N HN 0.539 nan 8.380 nan 0.000 0.480 556 S N 2.861 117.843 115.700 -1.196 0.000 2.402 556 S HA -0.236 4.812 4.470 0.962 0.000 0.233 556 S C 1.433 175.369 174.600 -1.106 0.000 1.030 556 S CA 1.388 58.399 58.200 -1.982 0.000 1.003 556 S CB -0.366 61.720 63.200 -1.857 0.000 0.813 556 S HN 0.763 nan 8.310 nan 0.000 0.477 557 N N 1.444 119.796 118.700 -0.580 0.000 2.520 557 N HA -0.054 5.263 4.740 0.962 0.000 0.185 557 N C 1.276 176.698 175.510 -0.146 0.000 1.068 557 N CA 0.903 53.800 53.050 -0.255 0.000 0.911 557 N CB -0.214 38.179 38.487 -0.156 0.000 0.961 557 N HN 0.446 nan 8.380 nan 0.000 0.446 558 E N -1.035 119.023 120.200 -0.238 0.000 2.472 558 E HA 0.144 5.072 4.350 0.962 0.000 0.196 558 E C -0.564 176.110 176.600 0.124 0.000 1.033 558 E CA -0.168 56.191 56.400 -0.068 0.000 0.886 558 E CB -0.022 29.605 29.700 -0.122 0.000 0.944 558 E HN 0.181 nan 8.360 nan 0.000 0.492 559 F N 0.888 120.882 119.950 0.073 0.000 2.602 559 F HA -0.073 5.031 4.527 0.962 0.000 0.385 559 F C 1.856 177.713 175.800 0.096 0.000 1.063 559 F CA -0.611 57.464 58.000 0.125 0.000 1.233 559 F CB 0.115 39.292 39.000 0.294 0.000 1.067 559 F HN -0.135 nan 8.300 nan 0.000 0.564 560 V N 2.396 122.434 119.914 0.207 0.000 3.141 560 V HA -0.148 4.550 4.120 0.962 0.000 0.265 560 V C 1.725 177.698 176.094 -0.202 0.000 1.126 560 V CA 1.105 63.472 62.300 0.112 0.000 1.141 560 V CB -0.621 31.291 31.823 0.148 0.000 0.743 560 V HN 0.656 nan 8.190 nan 0.000 0.492 561 I N -0.313 119.891 120.570 -0.611 0.000 2.928 561 I HA 0.193 4.940 4.170 0.962 0.000 0.266 561 I C 0.920 176.360 176.117 -1.129 0.000 1.234 561 I CA 0.732 61.248 61.300 -1.307 0.000 1.483 561 I CB -1.061 35.947 38.000 -1.654 0.000 1.097 561 I HN 0.309 nan 8.210 nan 0.000 0.455 562 F N 1.325 121.320 119.950 0.076 0.000 2.541 562 F HA 0.477 5.581 4.527 0.962 0.000 0.331 562 F C 0.618 176.625 175.800 0.346 0.000 1.057 562 F CA -0.997 57.131 58.000 0.214 0.000 0.975 562 F CB 1.091 40.198 39.000 0.178 0.000 1.246 562 F HN -0.199 nan 8.300 nan 0.000 0.484 563 K N -0.528 120.166 120.400 0.490 0.000 2.346 563 K HA 0.566 5.463 4.320 0.962 0.000 0.238 563 K C -1.040 175.722 176.600 0.270 0.000 1.039 563 K CA -1.014 55.470 56.287 0.329 0.000 0.861 563 K CB 1.557 34.194 32.500 0.229 0.000 1.278 563 K HN 0.346 nan 8.250 nan 0.000 0.460 564 E N 1.143 121.476 120.200 0.221 0.000 2.314 564 E HA 0.125 5.052 4.350 0.962 0.000 0.262 564 E C -0.564 176.165 176.600 0.214 0.000 1.093 564 E CA -0.402 56.130 56.400 0.219 0.000 0.908 564 E CB 0.643 30.474 29.700 0.218 0.000 1.091 564 E HN 0.514 nan 8.360 nan 0.000 0.425 565 D N 0.493 121.031 120.400 0.232 0.000 2.382 565 D HA 0.059 5.277 4.640 0.962 0.000 0.240 565 D C -0.023 176.452 176.300 0.292 0.000 1.146 565 D CA 0.227 54.387 54.000 0.267 0.000 0.897 565 D CB 0.637 41.640 40.800 0.339 0.000 1.197 565 D HN 0.101 nan 8.370 nan 0.000 0.432 566 S N 0.178 116.080 115.700 0.338 0.000 2.579 566 S HA 0.237 5.284 4.470 0.962 0.000 0.275 566 S C 0.399 175.165 174.600 0.276 0.000 1.345 566 S CA -0.508 57.850 58.200 0.264 0.000 1.031 566 S CB 0.485 63.816 63.200 0.219 0.000 0.892 566 S HN 0.200 nan 8.310 nan 0.000 0.529 567 L N 2.672 123.991 121.223 0.160 0.000 2.344 567 L HA 0.467 5.384 4.340 0.962 0.000 0.272 567 L C -2.239 174.687 176.870 0.094 0.000 1.035 567 L CA -2.392 52.523 54.840 0.125 0.000 0.807 567 L CB 1.079 43.184 42.059 0.076 0.000 1.237 567 L HN 0.374 nan 8.230 nan 0.000 0.442 568 P HA 0.119 nan 4.420 nan 0.000 0.272 568 P C 0.252 177.565 177.300 0.022 0.000 1.230 568 P CA -0.182 62.967 63.100 0.081 0.000 0.788 568 P CB 0.692 32.445 31.700 0.088 0.000 0.949 569 S N 0.190 115.889 115.700 -0.001 0.000 2.419 569 S HA -0.154 4.893 4.470 0.962 0.000 0.235 569 S C 1.780 176.372 174.600 -0.013 0.000 1.019 569 S CA 1.966 60.133 58.200 -0.054 0.000 0.982 569 S CB -1.095 62.091 63.200 -0.023 0.000 0.789 569 S HN 0.749 nan 8.310 nan 0.000 0.490 570 T N 0.530 115.081 114.554 -0.004 0.000 2.821 570 T HA -0.028 4.900 4.350 0.962 0.000 0.267 570 T C 1.487 176.243 174.700 0.094 0.000 1.046 570 T CA 0.929 63.050 62.100 0.036 0.000 1.139 570 T CB -0.251 68.556 68.868 -0.102 0.000 0.871 570 T HN 0.194 nan 8.240 nan 0.000 0.454 571 E N 0.878 121.107 120.200 0.048 0.000 2.274 571 E HA 0.096 5.024 4.350 0.962 0.000 0.194 571 E C 2.069 178.691 176.600 0.038 0.000 0.996 571 E CA 0.276 56.705 56.400 0.047 0.000 0.840 571 E CB -0.381 29.341 29.700 0.036 0.000 0.772 571 E HN 0.361 nan 8.360 nan 0.000 0.491 572 L N -0.066 121.153 121.223 -0.007 0.000 2.056 572 L HA -0.162 4.755 4.340 0.962 0.000 0.207 572 L C 2.063 178.903 176.870 -0.050 0.000 1.078 572 L CA 1.464 56.262 54.840 -0.069 0.000 0.749 572 L CB -0.924 41.025 42.059 -0.183 0.000 0.901 572 L HN 0.121 nan 8.230 nan 0.000 0.433 573 Y N 0.179 120.484 120.300 0.008 0.000 2.128 573 Y HA -0.272 4.855 4.550 0.961 0.000 0.284 573 Y C 2.473 178.384 175.900 0.017 0.000 1.154 573 Y CA 1.535 59.645 58.100 0.016 0.000 1.149 573 Y CB -0.516 37.949 38.460 0.009 0.000 0.976 573 Y HN 0.149 nan 8.280 nan 0.000 0.505 574 K N -0.654 119.855 120.400 0.182 0.000 2.103 574 K HA -0.204 4.694 4.320 0.962 0.000 0.207 574 K C 1.943 178.588 176.600 0.076 0.000 1.048 574 K CA 1.483 57.833 56.287 0.105 0.000 0.930 574 K CB -0.518 32.026 32.500 0.073 0.000 0.716 574 K HN 0.169 nan 8.250 nan 0.000 0.444 575 L N 1.119 122.380 121.223 0.063 0.000 2.217 575 L HA -0.067 4.851 4.340 0.962 0.000 0.211 575 L C 1.860 178.759 176.870 0.047 0.000 1.107 575 L CA 1.262 56.127 54.840 0.042 0.000 0.783 575 L CB -0.171 41.905 42.059 0.029 0.000 0.919 575 L HN 0.139 nan 8.230 nan 0.000 0.442 576 L N -1.242 120.021 121.223 0.066 0.000 2.141 576 L HA -0.179 4.738 4.340 0.962 0.000 0.209 576 L C 2.246 179.161 176.870 0.075 0.000 1.094 576 L CA 0.800 55.687 54.840 0.078 0.000 0.763 576 L CB -0.301 41.815 42.059 0.096 0.000 0.908 576 L HN 0.205 nan 8.230 nan 0.000 0.437 577 E N 0.339 120.587 120.200 0.080 0.000 2.333 577 E HA -0.169 4.758 4.350 0.962 0.000 0.198 577 E C 1.269 177.894 176.600 0.041 0.000 1.007 577 E CA 0.911 57.348 56.400 0.062 0.000 0.845 577 E CB 0.143 29.879 29.700 0.060 0.000 0.766 577 E HN 0.307 nan 8.360 nan 0.000 0.507 578 K N -1.135 119.286 120.400 0.035 0.000 2.397 578 K HA 0.224 5.122 4.320 0.962 0.000 0.202 578 K C 0.450 177.058 176.600 0.013 0.000 1.022 578 K CA 0.379 56.678 56.287 0.020 0.000 1.141 578 K CB 0.960 33.469 32.500 0.015 0.000 0.857 578 K HN 0.121 nan 8.250 nan 0.000 0.514 579 G N 2.404 111.217 108.800 0.022 0.000 2.323 579 G HA2 -0.312 4.225 3.960 0.962 0.000 0.292 579 G HA3 -0.312 4.225 3.960 0.962 0.000 0.292 579 G C -0.509 174.382 174.900 -0.015 0.000 1.040 579 G CA 0.581 45.687 45.100 0.011 0.000 0.942 579 G HN 0.304 nan 8.290 nan 0.000 0.506 580 K N -1.530 118.868 120.400 -0.003 0.000 2.512 580 K HA 0.789 5.686 4.320 0.962 0.000 0.263 580 K C -0.254 176.342 176.600 -0.006 0.000 0.966 580 K CA -0.637 55.637 56.287 -0.022 0.000 0.851 580 K CB 3.102 35.596 32.500 -0.010 0.000 1.395 580 K HN 0.729 nan 8.250 nan 0.000 0.440 581 V N -2.008 117.893 119.914 -0.022 0.000 3.049 581 V HA 0.555 5.252 4.120 0.962 0.000 0.309 581 V C -2.966 173.135 176.094 0.012 0.000 1.148 581 V CA -2.876 59.424 62.300 0.001 0.000 0.990 581 V CB 1.742 33.567 31.823 0.003 0.000 1.039 581 V HN 0.499 nan 8.190 nan 0.000 0.430 582 P HA 0.172 nan 4.420 nan 0.000 0.265 582 P C 0.183 177.518 177.300 0.058 0.000 1.193 582 P CA 0.165 63.295 63.100 0.050 0.000 0.765 582 P CB 0.296 32.022 31.700 0.042 0.000 0.823 583 F N 3.489 123.415 119.950 -0.041 0.000 2.075 583 F HA -0.219 4.886 4.527 0.963 0.000 0.297 583 F C 1.685 177.448 175.800 -0.062 0.000 1.113 583 F CA 1.957 59.924 58.000 -0.054 0.000 1.218 583 F CB -0.269 38.705 39.000 -0.043 0.000 0.984 583 F HN 0.269 nan 8.300 nan 0.000 0.472 584 D N -0.172 120.208 120.400 -0.033 0.000 2.144 584 D HA -0.171 5.046 4.640 0.962 0.000 0.200 584 D C 2.417 178.603 176.300 -0.189 0.000 0.978 584 D CA 1.253 55.157 54.000 -0.159 0.000 0.833 584 D CB -0.380 40.432 40.800 0.021 0.000 0.961 584 D HN 0.337 nan 8.370 nan 0.000 0.470 585 M N 0.055 119.604 119.600 -0.085 0.000 2.358 585 M HA -0.132 4.925 4.480 0.962 0.000 0.264 585 M C 2.131 178.376 176.300 -0.090 0.000 1.064 585 M CA 0.799 56.061 55.300 -0.063 0.000 1.093 585 M CB 0.126 32.713 32.600 -0.021 0.000 1.401 585 M HN -0.093 nan 8.290 nan 0.000 0.440 586 S N -0.089 115.514 115.700 -0.160 0.000 2.412 586 S HA -0.012 5.035 4.470 0.962 0.000 0.223 586 S C 1.479 175.943 174.600 -0.225 0.000 1.048 586 S CA 0.619 58.715 58.200 -0.173 0.000 0.954 586 S CB 0.141 63.222 63.200 -0.197 0.000 0.840 586 S HN 0.496 nan 8.310 nan 0.000 0.503 587 E N -0.219 119.725 120.200 -0.427 0.000 2.447 587 E HA 0.127 5.054 4.350 0.962 0.000 0.204 587 E C -0.323 175.956 176.600 -0.535 0.000 0.977 587 E CA 0.207 56.336 56.400 -0.452 0.000 0.950 587 E CB 0.342 29.677 29.700 -0.610 0.000 0.975 587 E HN 0.386 nan 8.360 nan 0.000 0.496 588 D N 0.445 120.444 120.400 -0.667 0.000 2.720 588 D HA 0.057 5.274 4.640 0.962 0.000 0.285 588 D C 0.900 176.738 176.300 -0.770 0.000 1.359 588 D CA -0.266 53.056 54.000 -1.131 0.000 0.818 588 D CB -0.167 39.696 40.800 -1.561 0.000 1.108 588 D HN 0.125 nan 8.370 nan 0.000 0.474 589 F N 0.391 120.070 119.950 -0.451 0.000 2.192 589 F HA -0.006 5.099 4.527 0.964 0.000 0.301 589 F C 1.869 177.391 175.800 -0.463 0.000 1.079 589 F CA 1.116 58.797 58.000 -0.530 0.000 1.303 589 F CB -0.947 37.610 39.000 -0.738 0.000 1.024 589 F HN 0.002 nan 8.300 nan 0.000 0.494 590 G N -1.077 107.370 108.800 -0.587 0.000 2.985 590 G HA2 0.049 4.586 3.960 0.962 0.000 0.209 590 G HA3 0.049 4.586 3.960 0.962 0.000 0.209 590 G C 0.202 175.421 174.900 0.532 0.000 1.165 590 G CA -0.442 44.688 45.100 0.051 0.000 0.776 590 G HN 0.455 nan 8.290 nan 0.000 0.541 591 Y N -0.297 120.120 120.300 0.196 0.000 2.326 591 Y HA 0.198 5.325 4.550 0.962 0.000 0.333 591 Y C 0.756 176.878 175.900 0.370 0.000 1.240 591 Y CA -1.318 56.965 58.100 0.307 0.000 1.365 591 Y CB 1.136 39.696 38.460 0.167 0.000 1.289 591 Y HN -0.128 nan 8.280 nan 0.000 0.548 592 L N 4.994 126.403 121.223 0.309 0.000 2.410 592 L HA 0.217 5.135 4.340 0.962 0.000 0.273 592 L C -2.461 174.584 176.870 0.292 0.000 1.152 592 L CA -1.527 53.279 54.840 -0.057 0.000 0.855 592 L CB 0.624 42.556 42.059 -0.210 0.000 1.129 592 L HN 0.380 nan 8.230 nan 0.000 0.463 593 P HA 0.001 nan 4.420 nan 0.000 0.262 593 P C 0.107 177.531 177.300 0.207 0.000 1.182 593 P CA 0.176 63.409 63.100 0.222 0.000 0.761 593 P CB 0.331 32.116 31.700 0.141 0.000 0.795 594 K N 5.223 125.762 120.400 0.233 0.000 2.209 594 K HA -0.189 4.708 4.320 0.962 0.000 0.204 594 K C 1.468 178.111 176.600 0.073 0.000 1.048 594 K CA 1.197 57.541 56.287 0.095 0.000 0.940 594 K CB -0.359 32.261 32.500 0.199 0.000 0.729 594 K HN 0.312 nan 8.250 nan 0.000 0.451 595 R N 1.169 121.720 120.500 0.086 0.000 2.293 595 R HA -0.021 4.897 4.340 0.962 0.000 0.219 595 R C 1.425 177.773 176.300 0.081 0.000 1.091 595 R CA 1.079 57.225 56.100 0.077 0.000 1.004 595 R CB -0.421 29.868 30.300 -0.018 0.000 0.865 595 R HN 0.243 nan 8.270 nan 0.000 0.469 596 L N 1.217 122.454 121.223 0.024 0.000 2.667 596 L HA 0.285 5.202 4.340 0.962 0.000 0.232 596 L C 2.046 178.869 176.870 -0.078 0.000 1.138 596 L CA -0.259 54.594 54.840 0.022 0.000 0.921 596 L CB 0.015 42.118 42.059 0.074 0.000 1.180 596 L HN 0.296 nan 8.230 nan 0.000 0.487 597 M N -0.931 118.500 119.600 -0.283 0.000 2.279 597 M HA -0.044 5.014 4.480 0.962 0.000 0.264 597 M C 0.003 176.158 176.300 -0.242 0.000 1.062 597 M CA 1.606 56.649 55.300 -0.427 0.000 1.099 597 M CB 0.094 32.095 32.600 -0.998 0.000 1.394 597 M HN 0.032 nan 8.290 nan 0.000 0.426 598 L N 2.132 123.172 121.223 -0.305 0.000 2.329 598 L HA 0.614 5.531 4.340 0.962 0.000 0.279 598 L C -2.263 174.472 176.870 -0.225 0.000 1.014 598 L CA -2.423 52.256 54.840 -0.269 0.000 0.814 598 L CB 1.505 43.392 42.059 -0.287 0.000 1.257 598 L HN 0.008 nan 8.230 nan 0.000 0.424 599 P HA 0.123 nan 4.420 nan 0.000 0.275 599 P C -0.573 176.625 177.300 -0.170 0.000 1.228 599 P CA -0.743 62.200 63.100 -0.263 0.000 0.786 599 P CB 0.738 32.249 31.700 -0.314 0.000 0.927 600 R N 1.430 121.850 120.500 -0.133 0.000 2.504 600 R HA 0.190 5.107 4.340 0.962 0.000 0.291 600 R C 0.855 177.085 176.300 -0.116 0.000 0.974 600 R CA 0.410 56.407 56.100 -0.172 0.000 1.077 600 R CB -0.230 29.848 30.300 -0.371 0.000 0.926 600 R HN 0.673 nan 8.270 nan 0.000 0.407 601 G N 1.865 110.672 108.800 0.012 0.000 2.494 601 G HA2 0.300 4.838 3.960 0.962 0.000 0.270 601 G HA3 0.300 4.838 3.960 0.962 0.000 0.270 601 G C -0.597 174.387 174.900 0.140 0.000 1.423 601 G CA -0.039 45.114 45.100 0.087 0.000 1.055 601 G HN 0.721 nan 8.290 nan 0.000 0.536 602 T N -3.349 111.302 114.554 0.163 0.000 2.916 602 T HA 0.422 5.349 4.350 0.962 0.000 0.292 602 T C 0.950 175.740 174.700 0.149 0.000 1.055 602 T CA -0.672 61.525 62.100 0.162 0.000 1.009 602 T CB 2.398 71.322 68.868 0.094 0.000 1.118 602 T HN 0.441 nan 8.240 nan 0.000 0.497 603 K N 0.801 121.269 120.400 0.113 0.000 2.044 603 K HA -0.089 4.809 4.320 0.962 0.000 0.210 603 K C 2.182 178.874 176.600 0.153 0.000 1.049 603 K CA 1.940 58.307 56.287 0.134 0.000 0.927 603 K CB -0.936 31.591 32.500 0.044 0.000 0.713 603 K HN 0.820 nan 8.250 nan 0.000 0.443 604 G N -0.410 108.424 108.800 0.055 0.000 2.650 604 G HA2 0.172 4.710 3.960 0.962 0.000 0.214 604 G HA3 0.172 4.710 3.960 0.962 0.000 0.214 604 G C 0.220 175.059 174.900 -0.102 0.000 1.136 604 G CA 0.437 45.559 45.100 0.038 0.000 0.789 604 G HN 0.582 nan 8.290 nan 0.000 0.536 605 G N -0.948 107.700 108.800 -0.254 0.000 3.409 605 G HA2 -0.041 4.496 3.960 0.962 0.000 0.686 605 G HA3 -0.041 4.496 3.960 0.962 0.000 0.686 605 G C -0.662 174.040 174.900 -0.330 0.000 1.017 605 G CA -0.564 44.120 45.100 -0.693 0.000 0.854 605 G HN 0.491 nan 8.290 nan 0.000 0.508 606 F N 5.806 125.575 119.950 -0.301 0.000 2.394 606 F HA 0.690 5.795 4.527 0.963 0.000 0.340 606 F C -1.410 174.248 175.800 -0.237 0.000 1.105 606 F CA -2.109 55.749 58.000 -0.236 0.000 1.124 606 F CB 1.808 40.700 39.000 -0.180 0.000 1.145 606 F HN 0.401 nan 8.300 nan 0.000 0.505 607 P HA 0.219 nan 4.420 nan 0.000 0.276 607 P C -1.300 175.664 177.300 -0.559 0.000 1.230 607 P CA 0.423 63.232 63.100 -0.486 0.000 0.776 607 P CB 1.019 32.465 31.700 -0.423 0.000 0.888 608 F N -0.150 119.711 119.950 -0.148 0.000 2.985 608 F HA 0.423 5.527 4.527 0.962 0.000 0.322 608 F C -0.364 175.405 175.800 -0.051 0.000 1.187 608 F CA -0.336 57.575 58.000 -0.147 0.000 0.910 608 F CB 1.651 40.563 39.000 -0.145 0.000 1.411 608 F HN 0.339 nan 8.300 nan 0.000 0.492 609 Q N 0.581 120.565 119.800 0.307 0.000 2.353 609 Q HA 0.568 5.486 4.340 0.962 0.000 0.275 609 Q C -2.300 174.004 176.000 0.507 0.000 1.029 609 Q CA -0.723 55.291 55.803 0.352 0.000 0.848 609 Q CB 2.681 31.578 28.738 0.266 0.000 1.390 609 Q HN 0.385 nan 8.270 nan 0.000 0.401 610 F N 1.122 121.201 119.950 0.214 0.000 2.422 610 F HA 0.681 5.785 4.527 0.962 0.000 0.333 610 F C -0.154 175.791 175.800 0.241 0.000 1.095 610 F CA -1.031 57.111 58.000 0.236 0.000 1.038 610 F CB 2.123 41.249 39.000 0.209 0.000 1.156 610 F HN 0.459 nan 8.300 nan 0.000 0.483 611 V N 4.999 125.093 119.914 0.300 0.000 2.709 611 V HA 0.825 5.522 4.120 0.962 0.000 0.308 611 V C -1.693 174.537 176.094 0.227 0.000 1.062 611 V CA -0.751 61.601 62.300 0.087 0.000 0.901 611 V CB 1.955 33.626 31.823 -0.253 0.000 1.003 611 V HN 0.642 nan 8.190 nan 0.000 0.425 612 V N 4.461 124.500 119.914 0.209 0.000 2.448 612 V HA 0.769 5.466 4.120 0.962 0.000 0.295 612 V C -0.936 175.319 176.094 0.268 0.000 1.025 612 V CA -0.629 61.820 62.300 0.248 0.000 0.859 612 V CB 1.287 33.241 31.823 0.219 0.000 0.988 612 V HN 1.012 nan 8.190 nan 0.000 0.431 613 F N 4.837 124.849 119.950 0.104 0.000 2.529 613 F HA 0.812 5.916 4.527 0.962 0.000 0.320 613 F C -0.893 174.977 175.800 0.117 0.000 1.118 613 F CA -0.881 57.167 58.000 0.079 0.000 0.915 613 F CB 2.118 41.116 39.000 -0.002 0.000 1.161 613 F HN 0.694 nan 8.300 nan 0.000 0.445 614 V N 8.355 127.995 119.914 -0.456 0.000 2.540 614 V HA 0.665 5.363 4.120 0.962 0.000 0.302 614 V C -1.841 174.035 176.094 -0.363 0.000 1.035 614 V CA -0.387 61.709 62.300 -0.339 0.000 0.873 614 V CB 1.543 33.314 31.823 -0.087 0.000 0.992 614 V HN 0.810 nan 8.190 nan 0.000 0.428 615 Y N 4.133 124.218 120.300 -0.359 0.000 2.638 615 Y HA 0.884 6.011 4.550 0.962 0.000 0.339 615 Y C -3.043 172.532 175.900 -0.542 0.000 1.084 615 Y CA -3.575 54.215 58.100 -0.516 0.000 1.068 615 Y CB 1.234 39.486 38.460 -0.346 0.000 1.294 615 Y HN 0.387 nan 8.280 nan 0.000 0.480 616 P HA 0.009 nan 4.420 nan 0.000 0.263 616 P C -0.977 176.319 177.300 -0.008 0.000 1.195 616 P CA 0.461 63.266 63.100 -0.493 0.000 0.762 616 P CB 0.075 31.472 31.700 -0.505 0.000 0.799 617 F N 4.963 124.860 119.950 -0.088 0.000 2.427 617 F HA 0.227 5.332 4.527 0.962 0.000 0.352 617 F C 0.923 176.737 175.800 0.023 0.000 1.100 617 F CA 0.024 58.017 58.000 -0.012 0.000 1.191 617 F CB 0.460 39.453 39.000 -0.011 0.000 1.128 617 F HN 0.515 nan 8.300 nan 0.000 0.533 618 E N 1.533 121.364 120.200 -0.615 0.000 4.495 618 E HA 0.198 5.125 4.350 0.962 0.000 0.141 618 E C -0.691 175.579 176.600 -0.550 0.000 1.253 618 E CA -0.827 55.243 56.400 -0.550 0.000 0.725 618 E CB 0.240 29.807 29.700 -0.222 0.000 2.233 618 E HN 0.392 nan 8.360 nan 0.000 0.524 619 S N -0.343 115.205 115.700 -0.253 0.000 2.552 619 S HA 0.153 5.200 4.470 0.962 0.000 0.289 619 S C -0.223 174.327 174.600 -0.083 0.000 1.304 619 S CA 0.675 58.783 58.200 -0.152 0.000 1.063 619 S CB 0.108 63.256 63.200 -0.085 0.000 0.848 619 S HN 0.445 nan 8.310 nan 0.000 0.499 620 T N 3.292 117.821 114.554 -0.043 0.000 3.641 620 T HA 0.089 5.016 4.350 0.962 0.000 0.313 620 T C 1.314 176.029 174.700 0.026 0.000 0.952 620 T CA -0.014 62.107 62.100 0.035 0.000 1.004 620 T CB 0.140 69.060 68.868 0.087 0.000 1.209 620 T HN 0.675 nan 8.240 nan 0.000 0.493 621 T N 1.491 116.049 114.554 0.006 0.000 2.833 621 T HA -0.002 4.925 4.350 0.962 0.000 0.269 621 T C 1.055 175.767 174.700 0.021 0.000 1.054 621 T CA 1.188 63.293 62.100 0.009 0.000 1.135 621 T CB -0.056 68.811 68.868 -0.001 0.000 0.869 621 T HN 0.284 nan 8.240 nan 0.000 0.466 622 K N 2.353 122.770 120.400 0.028 0.000 3.010 622 K HA 0.209 5.106 4.320 0.962 0.000 0.211 622 K C -0.076 176.553 176.600 0.049 0.000 1.146 622 K CA -0.515 55.794 56.287 0.036 0.000 1.070 622 K CB 0.265 32.787 32.500 0.036 0.000 0.908 622 K HN 0.490 nan 8.250 nan 0.000 0.463 623 N N 0.447 119.176 118.700 0.048 0.000 2.354 623 N HA 0.033 5.350 4.740 0.962 0.000 0.246 623 N C 0.124 175.659 175.510 0.041 0.000 1.285 623 N CA -0.044 53.035 53.050 0.049 0.000 0.925 623 N CB 0.867 39.376 38.487 0.036 0.000 1.174 623 N HN 0.073 nan 8.380 nan 0.000 0.478 624 L N 0.530 121.769 121.223 0.026 0.000 3.141 624 L HA 0.177 5.095 4.340 0.962 0.000 0.263 624 L C 1.170 178.059 176.870 0.031 0.000 1.312 624 L CA -0.303 54.563 54.840 0.044 0.000 1.012 624 L CB 0.038 42.123 42.059 0.044 0.000 1.408 624 L HN 0.573 nan 8.230 nan 0.000 0.559 625 T N 0.513 115.077 114.554 0.017 0.000 2.720 625 T HA -0.090 4.838 4.350 0.962 0.000 0.268 625 T C -0.493 174.255 174.700 0.080 0.000 1.037 625 T CA 1.450 63.556 62.100 0.010 0.000 1.144 625 T CB -0.553 68.324 68.868 0.014 0.000 0.864 625 T HN 0.261 nan 8.240 nan 0.000 0.444 626 P HA -0.067 nan 4.420 nan 0.000 0.219 626 P C 0.709 178.258 177.300 0.415 0.000 1.146 626 P CA 0.927 64.162 63.100 0.224 0.000 0.808 626 P CB -0.002 31.824 31.700 0.211 0.000 0.779 627 Y N -0.451 119.943 120.300 0.158 0.000 2.226 627 Y HA 0.134 5.261 4.550 0.962 0.000 0.281 627 Y C 0.583 176.436 175.900 -0.078 0.000 1.107 627 Y CA 0.455 58.542 58.100 -0.022 0.000 1.109 627 Y CB 0.515 38.815 38.460 -0.267 0.000 1.047 627 Y HN -0.292 nan 8.280 nan 0.000 0.494 628 E N 1.239 121.288 120.200 -0.252 0.000 2.176 628 E HA 0.162 5.089 4.350 0.962 0.000 0.267 628 E C 0.303 176.708 176.600 -0.324 0.000 0.893 628 E CA -0.445 55.721 56.400 -0.390 0.000 0.761 628 E CB 1.947 31.231 29.700 -0.693 0.000 1.133 628 E HN 0.300 nan 8.360 nan 0.000 0.409 629 K N 1.708 122.057 120.400 -0.085 0.000 2.074 629 K HA -0.135 4.762 4.320 0.962 0.000 0.209 629 K C 1.765 178.312 176.600 -0.089 0.000 1.048 629 K CA 1.386 57.672 56.287 -0.001 0.000 0.926 629 K CB -0.401 32.197 32.500 0.163 0.000 0.713 629 K HN 0.525 nan 8.250 nan 0.000 0.444 630 F N -0.140 119.797 119.950 -0.023 0.000 2.699 630 F HA 0.136 5.240 4.527 0.962 0.000 0.298 630 F C 1.103 176.546 175.800 -0.595 0.000 1.154 630 F CA -0.021 57.839 58.000 -0.233 0.000 1.457 630 F CB -0.841 38.078 39.000 -0.135 0.000 1.106 630 F HN -0.209 nan 8.300 nan 0.000 0.585 631 M N 2.473 121.684 119.600 -0.647 0.000 3.709 631 M HA 0.207 5.264 4.480 0.962 0.000 0.202 631 M C -0.003 176.083 176.300 -0.355 0.000 1.360 631 M CA -0.286 54.742 55.300 -0.454 0.000 1.600 631 M CB -0.466 32.002 32.600 -0.219 0.000 1.061 631 M HN 0.230 nan 8.290 nan 0.000 0.575 632 I N -2.543 117.689 120.570 -0.563 0.000 3.780 632 I HA 0.348 5.095 4.170 0.962 0.000 0.312 632 I C -0.154 175.974 176.117 0.019 0.000 1.377 632 I CA 0.090 61.255 61.300 -0.224 0.000 1.224 632 I CB -0.919 36.949 38.000 -0.219 0.000 1.110 632 I HN 0.138 nan 8.210 nan 0.000 0.418 633 D N -0.023 120.472 120.400 0.159 0.000 2.732 633 D HA 0.291 5.508 4.640 0.962 0.000 0.292 633 D C 0.058 176.494 176.300 0.228 0.000 1.135 633 D CA -0.510 53.693 54.000 0.338 0.000 1.071 633 D CB 1.587 42.803 40.800 0.693 0.000 1.457 633 D HN -0.063 nan 8.370 nan 0.000 0.547 634 N N -0.651 118.146 118.700 0.163 0.000 2.322 634 N HA 0.032 5.350 4.740 0.962 0.000 0.181 634 N C -0.335 175.187 175.510 0.019 0.000 1.088 634 N CA 0.158 53.248 53.050 0.067 0.000 0.885 634 N CB 0.332 38.824 38.487 0.009 0.000 1.013 634 N HN 0.072 nan 8.380 nan 0.000 0.472 635 K N 2.071 122.465 120.400 -0.010 0.000 2.414 635 K HA 0.105 5.003 4.320 0.962 0.000 0.272 635 K C -2.317 174.249 176.600 -0.057 0.000 0.993 635 K CA -1.274 54.882 56.287 -0.219 0.000 0.964 635 K CB -0.206 32.011 32.500 -0.472 0.000 0.925 635 K HN 0.211 nan 8.250 nan 0.000 0.487 636 P HA 0.045 nan 4.420 nan 0.000 0.268 636 P C -0.077 177.291 177.300 0.113 0.000 1.205 636 P CA -0.114 63.036 63.100 0.084 0.000 0.771 636 P CB 0.418 32.204 31.700 0.144 0.000 0.858 637 L N 2.089 123.369 121.223 0.095 0.000 2.601 637 L HA 0.122 5.040 4.340 0.962 0.000 0.277 637 L C 1.799 178.747 176.870 0.130 0.000 1.219 637 L CA 1.132 55.933 54.840 -0.065 0.000 0.915 637 L CB -1.008 40.881 42.059 -0.284 0.000 1.160 637 L HN 0.869 nan 8.230 nan 0.000 0.494 638 G N 2.186 111.075 108.800 0.148 0.000 2.175 638 G HA2 -0.340 4.197 3.960 0.962 0.000 0.244 638 G HA3 -0.340 4.197 3.960 0.962 0.000 0.244 638 G C 0.044 175.187 174.900 0.406 0.000 0.982 638 G CA -0.261 45.140 45.100 0.500 0.000 0.641 638 G HN 0.621 nan 8.290 nan 0.000 0.527 639 Y N 2.926 123.272 120.300 0.076 0.000 2.811 639 Y HA 0.338 5.465 4.550 0.962 0.000 0.334 639 Y C -0.986 174.819 175.900 -0.158 0.000 1.247 639 Y CA -0.195 57.858 58.100 -0.078 0.000 1.526 639 Y CB 0.997 39.334 38.460 -0.204 0.000 1.284 639 Y HN 0.084 nan 8.280 nan 0.000 0.586 640 P HA 0.065 nan 4.420 nan 0.000 0.258 640 P C -0.484 176.383 177.300 -0.722 0.000 1.416 640 P CA 0.425 62.748 63.100 -1.296 0.000 0.927 640 P CB -0.186 30.320 31.700 -1.991 0.000 1.444 641 F N 1.393 121.175 119.950 -0.279 0.000 2.819 641 F HA 0.140 5.245 4.527 0.962 0.000 0.294 641 F C 1.568 177.532 175.800 0.273 0.000 1.166 641 F CA -0.587 57.376 58.000 -0.062 0.000 1.374 641 F CB -0.245 38.640 39.000 -0.191 0.000 0.956 641 F HN -0.027 nan 8.300 nan 0.000 0.509 642 D N 0.402 121.005 120.400 0.338 0.000 2.348 642 D HA 0.017 5.234 4.640 0.962 0.000 0.211 642 D C 0.567 176.968 176.300 0.167 0.000 0.998 642 D CA 0.278 54.516 54.000 0.396 0.000 0.873 642 D CB 0.455 41.459 40.800 0.339 0.000 0.925 642 D HN 0.395 nan 8.370 nan 0.000 0.524 643 R N -0.917 119.412 120.500 -0.285 0.000 2.741 643 R HA 0.484 5.402 4.340 0.962 0.000 0.274 643 R C -3.159 172.316 176.300 -1.374 0.000 1.029 643 R CA -1.487 54.043 56.100 -0.951 0.000 0.880 643 R CB 0.142 30.063 30.300 -0.631 0.000 1.264 643 R HN -0.265 nan 8.270 nan 0.000 0.465 644 P HA 0.102 nan 4.420 nan 0.000 0.272 644 P C -0.843 176.083 177.300 -0.622 0.000 1.240 644 P CA -0.476 61.894 63.100 -1.216 0.000 0.791 644 P CB 1.113 32.287 31.700 -0.877 0.000 0.978 645 V N 0.918 120.617 119.914 -0.358 0.000 2.715 645 V HA 0.232 4.930 4.120 0.962 0.000 0.310 645 V C -0.251 175.763 176.094 -0.134 0.000 1.054 645 V CA -0.884 61.291 62.300 -0.209 0.000 0.928 645 V CB 1.448 33.187 31.823 -0.139 0.000 1.007 645 V HN 0.416 nan 8.190 nan 0.000 0.437 646 D N 3.665 124.011 120.400 -0.090 0.000 2.518 646 D HA -0.038 5.180 4.640 0.962 0.000 0.270 646 D C 0.487 176.756 176.300 -0.052 0.000 1.338 646 D CA 0.785 54.746 54.000 -0.064 0.000 0.983 646 D CB 0.398 41.177 40.800 -0.034 0.000 1.126 646 D HN 0.774 nan 8.370 nan 0.000 0.543 647 T N 1.951 116.471 114.554 -0.056 0.000 2.819 647 T HA -0.008 4.920 4.350 0.962 0.000 0.282 647 T C -0.107 174.559 174.700 -0.056 0.000 1.013 647 T CA 0.542 62.612 62.100 -0.050 0.000 1.159 647 T CB 0.143 68.982 68.868 -0.048 0.000 1.007 647 T HN 0.251 nan 8.240 nan 0.000 0.514 648 S N 3.014 118.676 115.700 -0.064 0.000 2.592 648 S HA 0.309 5.357 4.470 0.962 0.000 0.275 648 S C 0.941 175.458 174.600 -0.139 0.000 1.169 648 S CA -0.475 57.673 58.200 -0.086 0.000 0.958 648 S CB 0.276 63.465 63.200 -0.019 0.000 1.095 648 S HN 1.033 nan 8.310 nan 0.000 0.471 649 C N 3.000 122.122 119.300 -0.297 0.000 2.539 649 C HA 0.486 5.523 4.460 0.962 0.000 0.271 649 C C 0.182 174.953 174.990 -0.365 0.000 1.412 649 C CA -0.397 58.390 59.018 -0.384 0.000 1.729 649 C CB -2.047 25.364 27.740 -0.548 0.000 1.739 649 C HN 0.593 nan 8.230 nan 0.000 0.570 650 F N 2.334 122.272 119.950 -0.021 0.000 2.347 650 F HA 0.446 5.551 4.527 0.962 0.000 0.366 650 F C 0.557 176.353 175.800 -0.008 0.000 1.107 650 F CA -1.573 56.417 58.000 -0.016 0.000 1.058 650 F CB 0.327 39.317 39.000 -0.016 0.000 1.236 650 F HN 0.105 nan 8.300 nan 0.000 0.456 651 K N 2.108 122.624 120.400 0.193 0.000 2.469 651 K HA 0.002 4.899 4.320 0.962 0.000 0.274 651 K C 0.187 176.865 176.600 0.131 0.000 0.983 651 K CA -0.223 56.153 56.287 0.147 0.000 0.974 651 K CB 0.582 33.171 32.500 0.147 0.000 0.913 651 K HN 0.525 nan 8.250 nan 0.000 0.493 652 Q N 3.633 123.514 119.800 0.135 0.000 2.340 652 Q HA 0.104 5.022 4.340 0.962 0.000 0.249 652 Q C -1.775 174.311 176.000 0.143 0.000 0.957 652 Q CA -1.423 54.441 55.803 0.103 0.000 0.882 652 Q CB 1.130 29.969 28.738 0.169 0.000 1.235 652 Q HN 0.401 nan 8.270 nan 0.000 0.439 653 P HA -0.092 nan 4.420 nan 0.000 0.225 653 P C -0.173 177.241 177.300 0.190 0.000 1.156 653 P CA 0.914 64.102 63.100 0.147 0.000 0.787 653 P CB 0.301 32.071 31.700 0.115 0.000 0.802 654 N N 0.035 118.869 118.700 0.225 0.000 2.313 654 N HA 0.083 5.401 4.740 0.962 0.000 0.207 654 N C 0.302 175.944 175.510 0.220 0.000 1.141 654 N CA -0.172 52.992 53.050 0.189 0.000 0.830 654 N CB 0.113 38.727 38.487 0.212 0.000 1.008 654 N HN 0.275 nan 8.380 nan 0.000 0.481 655 I N -0.549 120.196 120.570 0.293 0.000 2.647 655 I HA 0.539 5.286 4.170 0.962 0.000 0.295 655 I C -1.881 174.423 176.117 0.311 0.000 1.078 655 I CA -1.185 60.304 61.300 0.316 0.000 1.048 655 I CB 2.252 40.448 38.000 0.328 0.000 1.239 655 I HN -0.150 nan 8.210 nan 0.000 0.421 656 F N 6.639 126.615 119.950 0.044 0.000 2.574 656 F HA 0.560 5.665 4.527 0.962 0.000 0.313 656 F C -1.738 174.047 175.800 -0.025 0.000 1.130 656 F CA -0.499 57.560 58.000 0.097 0.000 0.936 656 F CB 1.595 40.666 39.000 0.117 0.000 1.219 656 F HN 0.185 nan 8.300 nan 0.000 0.445 657 F N 4.553 124.349 119.950 -0.256 0.000 2.436 657 F HA 0.650 5.754 4.527 0.962 0.000 0.340 657 F C -0.314 175.452 175.800 -0.056 0.000 1.113 657 F CA -0.724 57.261 58.000 -0.025 0.000 1.022 657 F CB 1.723 40.697 39.000 -0.044 0.000 1.128 657 F HN 0.327 nan 8.300 nan 0.000 0.466 658 R N 2.439 123.157 120.500 0.362 0.000 2.502 658 R HA 0.348 5.265 4.340 0.962 0.000 0.300 658 R C -1.497 174.953 176.300 0.250 0.000 0.984 658 R CA -0.664 55.639 56.100 0.337 0.000 0.882 658 R CB 0.609 31.175 30.300 0.443 0.000 1.180 658 R HN 0.457 nan 8.270 nan 0.000 0.444 659 D N 2.077 122.570 120.400 0.154 0.000 2.443 659 D HA 0.216 5.434 4.640 0.962 0.000 0.239 659 D C -0.588 175.753 176.300 0.068 0.000 1.136 659 D CA 0.409 54.461 54.000 0.087 0.000 0.879 659 D CB 1.216 42.034 40.800 0.030 0.000 1.195 659 D HN 0.216 nan 8.370 nan 0.000 0.443 660 V N 1.018 120.962 119.914 0.050 0.000 3.087 660 V HA 0.413 5.110 4.120 0.962 0.000 0.306 660 V C -0.954 175.141 176.094 0.001 0.000 1.187 660 V CA -0.511 61.782 62.300 -0.012 0.000 0.999 660 V CB 2.557 34.318 31.823 -0.102 0.000 1.049 660 V HN 0.556 nan 8.190 nan 0.000 0.431 661 S N 2.450 118.129 115.700 -0.035 0.000 2.561 661 S HA 0.614 5.661 4.470 0.962 0.000 0.303 661 S C -0.849 173.671 174.600 -0.132 0.000 1.110 661 S CA -0.501 57.625 58.200 -0.124 0.000 1.034 661 S CB 1.794 64.828 63.200 -0.276 0.000 1.010 661 S HN 0.520 nan 8.310 nan 0.000 0.482 662 V N 4.499 124.375 119.914 -0.062 0.000 2.348 662 V HA 0.356 5.053 4.120 0.962 0.000 0.270 662 V C -0.944 175.108 176.094 -0.070 0.000 1.037 662 V CA -0.449 61.849 62.300 -0.002 0.000 0.872 662 V CB -0.461 31.408 31.823 0.077 0.000 1.002 662 V HN 0.767 nan 8.190 nan 0.000 0.464 663 Y N 2.891 123.231 120.300 0.067 0.000 2.403 663 Y HA 0.516 5.643 4.550 0.962 0.000 0.323 663 Y C 0.502 176.478 175.900 0.126 0.000 1.226 663 Y CA -0.591 57.562 58.100 0.088 0.000 1.235 663 Y CB 0.982 39.469 38.460 0.045 0.000 1.248 663 Y HN 0.569 nan 8.280 nan 0.000 0.489 664 H N 1.860 121.054 119.070 0.208 0.000 2.658 664 H HA 0.362 5.496 4.556 0.962 0.000 0.337 664 H C -1.263 174.153 175.328 0.147 0.000 1.009 664 H CA -0.589 55.539 56.048 0.133 0.000 1.231 664 H CB 1.169 30.984 29.762 0.089 0.000 1.508 664 H HN 0.851 nan 8.280 nan 0.000 0.517 665 E N 2.222 122.238 120.200 -0.307 0.000 2.232 665 E HA 0.474 5.401 4.350 0.962 0.000 0.265 665 E C 0.399 176.910 176.600 -0.148 0.000 1.001 665 E CA -0.364 55.952 56.400 -0.141 0.000 0.870 665 E CB 1.920 31.561 29.700 -0.098 0.000 1.175 665 E HN 0.913 nan 8.360 nan 0.000 0.407 666 G N 1.544 110.351 108.800 0.011 0.000 2.645 666 G HA2 -0.288 4.249 3.960 0.962 0.000 0.239 666 G HA3 -0.288 4.249 3.960 0.962 0.000 0.239 666 G C -0.343 174.655 174.900 0.164 0.000 1.331 666 G CA -0.245 44.925 45.100 0.116 0.000 0.890 666 G HN 0.548 nan 8.290 nan 0.000 0.572 667 E N -0.645 119.643 120.200 0.147 0.000 2.414 667 E HA 0.360 5.287 4.350 0.962 0.000 0.263 667 E C 0.951 177.700 176.600 0.247 0.000 1.000 667 E CA 0.396 56.782 56.400 -0.023 0.000 0.914 667 E CB 0.407 29.749 29.700 -0.597 0.000 0.948 667 E HN 0.530 nan 8.360 nan 0.000 0.444 668 Y N 4.163 124.433 120.300 -0.050 0.000 2.184 668 Y HA -0.081 5.046 4.550 0.963 0.000 0.290 668 Y C 0.558 176.309 175.900 -0.249 0.000 1.129 668 Y CA 1.192 59.183 58.100 -0.181 0.000 1.144 668 Y CB 0.310 38.509 38.460 -0.436 0.000 0.995 668 Y HN 0.531 nan 8.280 nan 0.000 0.513 669 H N -0.017 118.931 119.070 -0.204 0.000 2.580 669 H HA 0.305 5.438 4.556 0.962 0.000 0.322 669 H C 1.060 175.963 175.328 -0.709 0.000 1.082 669 H CA 0.145 55.841 56.048 -0.586 0.000 1.383 669 H CB 1.632 30.767 29.762 -1.046 0.000 1.450 669 H HN 0.440 nan 8.280 nan 0.000 0.505 670 A N 4.086 126.484 122.820 -0.705 0.000 1.933 670 A HA -0.207 4.691 4.320 0.962 0.000 0.218 670 A C 1.845 179.293 177.584 -0.228 0.000 1.175 670 A CA 1.322 52.921 52.037 -0.730 0.000 0.628 670 A CB -0.982 17.508 19.000 -0.849 0.000 0.814 670 A HN 0.850 nan 8.150 nan 0.000 0.444 671 Y N -1.184 119.103 120.300 -0.021 0.000 2.483 671 Y HA -0.051 5.077 4.550 0.962 0.000 0.291 671 Y C 1.756 177.660 175.900 0.007 0.000 1.143 671 Y CA 0.839 58.957 58.100 0.031 0.000 1.289 671 Y CB -0.364 38.123 38.460 0.044 0.000 0.983 671 Y HN 0.180 nan 8.280 nan 0.000 0.556 672 E N 0.587 120.654 120.200 -0.222 0.000 2.204 672 E HA -0.175 4.752 4.350 0.962 0.000 0.195 672 E C 1.367 177.775 176.600 -0.321 0.000 0.990 672 E CA 1.124 57.370 56.400 -0.258 0.000 0.821 672 E CB -0.441 28.943 29.700 -0.526 0.000 0.750 672 E HN 0.701 nan 8.360 nan 0.000 0.477 673 Y N 0.558 120.782 120.300 -0.128 0.000 2.561 673 Y HA 0.019 5.146 4.550 0.962 0.000 0.291 673 Y C 1.399 177.575 175.900 0.460 0.000 1.141 673 Y CA 0.499 58.581 58.100 -0.030 0.000 1.303 673 Y CB 0.072 38.463 38.460 -0.115 0.000 1.015 673 Y HN -0.002 nan 8.280 nan 0.000 0.547 674 N N -0.372 118.618 118.700 0.483 0.000 2.251 674 N HA 0.089 5.406 4.740 0.962 0.000 0.217 674 N C -0.541 175.246 175.510 0.462 0.000 1.124 674 N CA 0.152 53.506 53.050 0.508 0.000 0.843 674 N CB 0.597 39.316 38.487 0.387 0.000 1.024 674 N HN -0.054 nan 8.380 nan 0.000 0.501 675 V N 2.399 122.519 119.914 0.343 0.000 2.455 675 V HA 0.118 4.815 4.120 0.962 0.000 0.273 675 V C -1.216 174.790 176.094 -0.146 0.000 1.045 675 V CA -1.194 61.191 62.300 0.143 0.000 0.976 675 V CB 1.630 33.506 31.823 0.088 0.000 0.993 675 V HN -0.033 nan 8.190 nan 0.000 0.475 676 P HA -0.253 nan 4.420 nan 0.000 0.216 676 P C 1.614 178.408 177.300 -0.843 0.000 1.157 676 P CA 2.095 64.547 63.100 -1.080 0.000 0.880 676 P CB 0.193 31.607 31.700 -0.476 0.000 0.791 677 A N -1.825 120.764 122.820 -0.384 0.000 1.948 677 A HA -0.262 4.636 4.320 0.962 0.000 0.220 677 A C 2.298 179.750 177.584 -0.221 0.000 1.177 677 A CA 1.811 53.703 52.037 -0.241 0.000 0.636 677 A CB -1.860 17.072 19.000 -0.114 0.000 0.815 677 A HN 0.213 nan 8.150 nan 0.000 0.449 678 Y N 0.367 120.501 120.300 -0.276 0.000 2.153 678 Y HA -0.121 5.006 4.550 0.962 0.000 0.289 678 Y C 1.926 177.735 175.900 -0.153 0.000 1.127 678 Y CA 1.965 59.967 58.100 -0.164 0.000 1.131 678 Y CB -0.583 37.866 38.460 -0.018 0.000 0.995 678 Y HN 0.405 nan 8.280 nan 0.000 0.505 679 F N -1.881 118.035 119.950 -0.056 0.000 2.699 679 F HA 0.186 5.291 4.527 0.963 0.000 0.298 679 F C 1.640 177.426 175.800 -0.023 0.000 1.154 679 F CA 0.750 58.687 58.000 -0.107 0.000 1.457 679 F CB -0.736 38.112 39.000 -0.254 0.000 1.106 679 F HN -0.128 nan 8.300 nan 0.000 0.585 680 S N -1.371 114.188 115.700 -0.235 0.000 2.535 680 S HA 0.126 5.174 4.470 0.962 0.000 0.214 680 S C -0.441 174.201 174.600 0.069 0.000 0.980 680 S CA 0.059 58.227 58.200 -0.053 0.000 0.907 680 S CB -0.534 62.535 63.200 -0.217 0.000 0.790 680 S HN 0.594 nan 8.310 nan 0.000 0.510 681 H N 0.000 118.961 119.070 -0.182 0.000 2.539 681 H HA 0.000 5.133 4.556 0.962 0.000 0.296 681 H CA 0.000 55.953 56.048 -0.158 0.000 1.023 681 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 681 H HN 0.000 nan 8.280 nan 0.000 0.496