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 1f05_1_A DATA FIRST_RESID 11 DATA SEQUENCE MESALDQLKQ FTTVVADTGD FHAIDEYKPQ DATTNPSLIL AAAQMPAYQE DATA SEQUENCE LVEEAIAYGR KLGGSQEDQI KNAIDKLFVL FGAEILKKIP GRVSTEVDAR DATA SEQUENCE LSFDKDAMVA RARRLIELYK EAGISKDRIL IKLSSTWEGI QAGKELEEQH DATA SEQUENCE GIHCNMTLLF SFAQAVACAE AGVTLISPFV GRILDWHVAN TDKKSYEPLE DATA SEQUENCE DPGVKSVTKI YNYYKKFSYK TIVMGASFRN TGEIKALAGC DFLTISPKLL DATA SEQUENCE GELLQDNAKL VPVLSAKAAQ ASDLEKIHLD EKSFRWLHNE DQMAVEKLSD DATA SEQUENCE GIRKFAADAV KLERMLTERM FN 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.279 176.300 -0.034 0.000 1.140 11 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 11 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 12 E N 0.428 120.612 120.200 -0.026 0.000 2.783 12 E HA 0.265 4.615 4.350 0.001 0.000 0.205 12 E C 0.017 176.611 176.600 -0.010 0.000 0.955 12 E CA 0.794 57.185 56.400 -0.014 0.000 1.594 12 E CB 0.507 30.201 29.700 -0.009 0.000 1.686 12 E HN 0.539 nan 8.360 nan 0.000 0.902 13 S N 0.105 115.799 115.700 -0.010 0.000 2.589 13 S HA 0.463 4.933 4.470 0.001 0.000 0.265 13 S C 1.463 176.057 174.600 -0.011 0.000 1.342 13 S CA 0.022 58.219 58.200 -0.005 0.000 1.005 13 S CB 1.437 64.639 63.200 0.004 0.000 0.909 13 S HN 0.322 nan 8.310 nan 0.000 0.555 14 A N 1.148 123.963 122.820 -0.009 0.000 1.933 14 A HA -0.028 4.293 4.320 0.001 0.000 0.218 14 A C 2.027 179.595 177.584 -0.028 0.000 1.175 14 A CA 1.547 53.576 52.037 -0.013 0.000 0.628 14 A CB -0.996 17.993 19.000 -0.018 0.000 0.814 14 A HN 0.933 nan 8.150 nan 0.000 0.444 15 L N 0.281 121.486 121.223 -0.029 0.000 1.994 15 L HA -0.159 4.182 4.340 0.001 0.000 0.208 15 L C 1.675 178.515 176.870 -0.049 0.000 1.071 15 L CA 2.526 57.343 54.840 -0.039 0.000 0.745 15 L CB -0.749 41.306 42.059 -0.007 0.000 0.892 15 L HN 0.375 nan 8.230 nan 0.000 0.431 16 D N -1.017 119.358 120.400 -0.042 0.000 2.178 16 D HA -0.191 4.450 4.640 0.001 0.000 0.201 16 D C 2.107 178.336 176.300 -0.119 0.000 0.980 16 D CA 1.106 55.066 54.000 -0.067 0.000 0.842 16 D CB 0.073 40.844 40.800 -0.049 0.000 0.948 16 D HN 0.584 nan 8.370 nan 0.000 0.472 17 Q N 0.018 119.757 119.800 -0.103 0.000 2.083 17 Q HA -0.102 4.239 4.340 0.001 0.000 0.198 17 Q C 2.264 178.124 176.000 -0.233 0.000 0.969 17 Q CA 0.463 56.175 55.803 -0.152 0.000 0.838 17 Q CB -0.077 28.645 28.738 -0.028 0.000 0.900 17 Q HN 0.154 nan 8.270 nan 0.000 0.436 18 L N 1.489 122.655 121.223 -0.095 0.000 2.127 18 L HA -0.175 4.165 4.340 0.001 0.000 0.211 18 L C 1.621 178.405 176.870 -0.142 0.000 1.089 18 L CA 1.792 56.605 54.840 -0.044 0.000 0.757 18 L CB -0.182 41.853 42.059 -0.040 0.000 0.899 18 L HN -0.014 nan 8.230 nan 0.000 0.434 19 K N -0.872 119.423 120.400 -0.175 0.000 2.519 19 K HA -0.144 4.177 4.320 0.001 0.000 0.196 19 K C 1.866 178.312 176.600 -0.257 0.000 1.041 19 K CA 0.978 57.156 56.287 -0.182 0.000 0.954 19 K CB -0.051 32.367 32.500 -0.137 0.000 0.774 19 K HN 0.591 nan 8.250 nan 0.000 0.480 20 Q N -0.930 118.597 119.800 -0.456 0.000 2.212 20 Q HA -0.002 4.338 4.340 0.001 0.000 0.199 20 Q C 1.175 176.871 176.000 -0.506 0.000 0.950 20 Q CA 1.005 56.452 55.803 -0.594 0.000 0.863 20 Q CB 0.241 28.387 28.738 -0.988 0.000 0.944 20 Q HN 0.354 nan 8.270 nan 0.000 0.465 21 F N -0.715 119.201 119.950 -0.056 0.000 2.694 21 F HA 0.233 4.761 4.527 0.001 0.000 0.292 21 F C 0.634 176.393 175.800 -0.069 0.000 1.121 21 F CA -0.119 57.849 58.000 -0.053 0.000 1.352 21 F CB 0.983 39.950 39.000 -0.055 0.000 1.107 21 F HN -0.242 nan 8.300 nan 0.000 0.597 22 T N -0.490 114.081 114.554 0.029 0.000 2.916 22 T HA 0.278 4.628 4.350 0.001 0.000 0.305 22 T C -0.441 174.149 174.700 -0.184 0.000 1.119 22 T CA -0.616 61.453 62.100 -0.052 0.000 1.008 22 T CB 2.064 70.921 68.868 -0.019 0.000 1.129 22 T HN -0.287 nan 8.240 nan 0.000 0.480 23 T N 2.493 116.825 114.554 -0.370 0.000 2.737 23 T HA 0.380 4.731 4.350 0.001 0.000 0.296 23 T C 0.324 174.800 174.700 -0.374 0.000 0.922 23 T CA -0.340 61.416 62.100 -0.574 0.000 1.079 23 T CB 0.246 68.253 68.868 -1.435 0.000 0.892 23 T HN 0.331 nan 8.240 nan 0.000 0.514 24 V N 5.043 124.837 119.914 -0.201 0.000 2.583 24 V HA 0.363 4.484 4.120 0.001 0.000 0.287 24 V C 0.250 176.335 176.094 -0.016 0.000 1.051 24 V CA -0.441 61.807 62.300 -0.086 0.000 1.010 24 V CB 1.346 33.127 31.823 -0.070 0.000 0.988 24 V HN 0.624 nan 8.190 nan 0.000 0.478 25 V N 3.392 123.337 119.914 0.051 0.000 2.735 25 V HA 0.747 4.868 4.120 0.001 0.000 0.310 25 V C 0.199 176.336 176.094 0.072 0.000 1.061 25 V CA -0.758 61.604 62.300 0.103 0.000 0.913 25 V CB 1.990 33.926 31.823 0.188 0.000 1.005 25 V HN 0.981 nan 8.190 nan 0.000 0.428 26 A N 2.055 124.921 122.820 0.077 0.000 2.289 26 A HA 0.587 4.908 4.320 0.001 0.000 0.298 26 A C -0.376 177.244 177.584 0.060 0.000 1.208 26 A CA -0.258 51.818 52.037 0.065 0.000 0.845 26 A CB 0.341 19.406 19.000 0.108 0.000 1.125 26 A HN 0.823 nan 8.150 nan 0.000 0.517 27 D N 1.823 122.246 120.400 0.039 0.000 2.479 27 D HA 0.515 5.155 4.640 0.001 0.000 0.218 27 D C -0.144 176.165 176.300 0.016 0.000 1.131 27 D CA 0.831 54.846 54.000 0.026 0.000 0.916 27 D CB 0.322 41.132 40.800 0.017 0.000 1.022 27 D HN 0.528 nan 8.370 nan 0.000 0.515 28 T N 0.476 115.037 114.554 0.012 0.000 2.774 28 T HA 0.497 4.848 4.350 0.001 0.000 0.325 28 T C 0.576 175.251 174.700 -0.041 0.000 1.753 28 T CA -0.190 61.904 62.100 -0.010 0.000 1.024 28 T CB 0.668 69.554 68.868 0.029 0.000 1.628 28 T HN 0.122 nan 8.240 nan 0.000 0.497 29 G N 0.476 109.202 108.800 -0.123 0.000 2.850 29 G HA2 0.184 4.144 3.960 0.001 0.000 0.211 29 G HA3 0.184 4.144 3.960 0.001 0.000 0.211 29 G C 0.276 175.082 174.900 -0.157 0.000 1.124 29 G CA 0.158 45.125 45.100 -0.222 0.000 0.769 29 G HN 0.674 nan 8.290 nan 0.000 0.535 30 D N 1.253 121.574 120.400 -0.132 0.000 2.545 30 D HA 0.102 4.743 4.640 0.001 0.000 0.227 30 D C 1.496 177.783 176.300 -0.022 0.000 1.150 30 D CA -1.041 52.878 54.000 -0.136 0.000 1.046 30 D CB -0.578 40.240 40.800 0.029 0.000 1.098 30 D HN 0.271 nan 8.370 nan 0.000 0.502 31 F N 0.095 120.054 119.950 0.015 0.000 2.583 31 F HA 0.018 4.546 4.527 0.001 0.000 0.297 31 F C 1.329 177.261 175.800 0.219 0.000 1.131 31 F CA 0.650 58.709 58.000 0.098 0.000 1.467 31 F CB -0.888 38.150 39.000 0.063 0.000 1.097 31 F HN 0.359 nan 8.300 nan 0.000 0.586 32 H N 0.036 119.116 119.070 0.017 0.000 2.470 32 H HA 0.224 4.781 4.556 0.001 0.000 0.289 32 H C 2.109 177.483 175.328 0.077 0.000 1.033 32 H CA 0.437 56.522 56.048 0.062 0.000 1.331 32 H CB 0.225 29.951 29.762 -0.060 0.000 1.414 32 H HN 0.428 nan 8.280 nan 0.000 0.545 33 A N 0.390 123.336 122.820 0.210 0.000 2.251 33 A HA 0.083 4.404 4.320 0.001 0.000 0.209 33 A C 1.943 179.622 177.584 0.159 0.000 1.187 33 A CA -0.032 52.093 52.037 0.147 0.000 0.823 33 A CB -0.300 18.799 19.000 0.165 0.000 0.846 33 A HN 0.261 nan 8.150 nan 0.000 0.486 34 I N 0.656 121.345 120.570 0.199 0.000 2.086 34 I HA -0.230 3.941 4.170 0.001 0.000 0.233 34 I C 2.507 178.701 176.117 0.129 0.000 1.060 34 I CA 1.713 63.139 61.300 0.209 0.000 1.326 34 I CB -0.437 37.696 38.000 0.222 0.000 1.067 34 I HN 0.557 nan 8.210 nan 0.000 0.398 35 D N 1.384 121.842 120.400 0.098 0.000 2.292 35 D HA -0.339 4.301 4.640 0.001 0.000 0.205 35 D C 1.693 177.962 176.300 -0.052 0.000 0.994 35 D CA 1.775 55.799 54.000 0.041 0.000 0.897 35 D CB -0.465 40.363 40.800 0.047 0.000 0.907 35 D HN 0.637 nan 8.370 nan 0.000 0.467 36 E N -0.625 119.469 120.200 -0.176 0.000 2.204 36 E HA -0.218 4.133 4.350 0.001 0.000 0.195 36 E C 0.925 177.243 176.600 -0.470 0.000 0.990 36 E CA 0.848 57.015 56.400 -0.389 0.000 0.821 36 E CB -0.187 29.134 29.700 -0.630 0.000 0.750 36 E HN 0.448 nan 8.360 nan 0.000 0.477 37 Y N 0.308 120.622 120.300 0.024 0.000 2.467 37 Y HA 0.265 4.815 4.550 0.001 0.000 0.250 37 Y C -0.065 175.837 175.900 0.004 0.000 1.155 37 Y CA -0.365 57.741 58.100 0.010 0.000 1.249 37 Y CB 0.676 39.142 38.460 0.011 0.000 1.146 37 Y HN -0.207 nan 8.280 nan 0.000 0.524 38 K N -0.220 120.241 120.400 0.101 0.000 3.451 38 K HA -0.179 4.141 4.320 0.001 0.000 0.273 38 K C -2.846 173.795 176.600 0.068 0.000 0.944 38 K CA 0.208 56.535 56.287 0.065 0.000 0.734 38 K CB -1.750 30.768 32.500 0.031 0.000 1.437 38 K HN 0.342 nan 8.250 nan 0.000 0.454 39 P HA 0.133 nan 4.420 nan 0.000 0.276 39 P C 0.977 178.305 177.300 0.046 0.000 1.261 39 P CA -0.457 62.682 63.100 0.065 0.000 0.800 39 P CB 0.710 32.464 31.700 0.091 0.000 1.066 40 Q N 0.220 120.038 119.800 0.031 0.000 2.107 40 Q HA 0.032 4.373 4.340 0.001 0.000 0.195 40 Q C -0.062 175.993 176.000 0.091 0.000 0.964 40 Q CA 1.830 57.657 55.803 0.040 0.000 0.833 40 Q CB -0.186 28.547 28.738 -0.008 0.000 0.910 40 Q HN 0.385 nan 8.270 nan 0.000 0.465 41 D N -1.184 119.295 120.400 0.132 0.000 2.525 41 D HA 0.736 5.377 4.640 0.001 0.000 0.249 41 D C -1.324 175.044 176.300 0.113 0.000 1.072 41 D CA -0.168 53.916 54.000 0.139 0.000 1.067 41 D CB 1.735 42.659 40.800 0.206 0.000 1.282 41 D HN 0.255 nan 8.370 nan 0.000 0.587 42 A N -0.397 122.479 122.820 0.093 0.000 2.539 42 A HA 0.775 5.095 4.320 0.001 0.000 0.296 42 A C -0.808 176.815 177.584 0.064 0.000 1.073 42 A CA -0.614 51.472 52.037 0.082 0.000 0.700 42 A CB 1.591 20.640 19.000 0.082 0.000 1.296 42 A HN 0.511 nan 8.150 nan 0.000 0.405 43 T N -1.158 113.427 114.554 0.053 0.000 2.900 43 T HA 0.856 5.206 4.350 0.001 0.000 0.295 43 T C -0.327 174.376 174.700 0.005 0.000 1.044 43 T CA -0.056 62.064 62.100 0.034 0.000 0.995 43 T CB 1.576 70.468 68.868 0.039 0.000 1.072 43 T HN 1.774 nan 8.240 nan 0.000 0.473 44 T N -0.389 114.154 114.554 -0.018 0.000 2.883 44 T HA 0.815 5.166 4.350 0.001 0.000 0.301 44 T C -1.126 173.520 174.700 -0.089 0.000 1.158 44 T CA -0.930 61.117 62.100 -0.088 0.000 1.007 44 T CB 1.777 70.550 68.868 -0.158 0.000 1.186 44 T HN 1.070 nan 8.240 nan 0.000 0.499 45 N N -0.395 118.215 118.700 -0.150 0.000 2.853 45 N HA 0.572 5.312 4.740 0.001 0.000 0.258 45 N C -2.753 172.596 175.510 -0.267 0.000 1.444 45 N CA -1.993 50.923 53.050 -0.224 0.000 0.837 45 N CB 0.631 39.006 38.487 -0.187 0.000 1.489 45 N HN 0.240 nan 8.380 nan 0.000 0.529 46 P HA -0.202 nan 4.420 nan 0.000 0.216 46 P C 1.165 178.448 177.300 -0.029 0.000 1.150 46 P CA 1.782 64.816 63.100 -0.110 0.000 0.843 46 P CB 0.149 31.767 31.700 -0.137 0.000 0.787 47 S N -1.436 114.316 115.700 0.087 0.000 2.402 47 S HA -0.083 4.387 4.470 0.001 0.000 0.229 47 S C 1.785 176.385 174.600 -0.001 0.000 1.021 47 S CA 0.907 59.190 58.200 0.138 0.000 0.974 47 S CB -0.955 62.420 63.200 0.292 0.000 0.800 47 S HN -0.012 nan 8.310 nan 0.000 0.484 48 L N 0.843 122.022 121.223 -0.073 0.000 2.095 48 L HA 0.020 4.360 4.340 0.001 0.000 0.204 48 L C 2.401 179.074 176.870 -0.329 0.000 1.080 48 L CA 0.567 55.312 54.840 -0.159 0.000 0.759 48 L CB -0.445 41.523 42.059 -0.152 0.000 0.914 48 L HN 0.310 nan 8.230 nan 0.000 0.439 49 I N -0.102 120.182 120.570 -0.478 0.000 2.226 49 I HA -0.276 3.895 4.170 0.001 0.000 0.245 49 I C 2.543 178.373 176.117 -0.478 0.000 1.100 49 I CA 1.363 62.203 61.300 -0.766 0.000 1.374 49 I CB -1.058 36.298 38.000 -1.073 0.000 1.057 49 I HN 0.246 nan 8.210 nan 0.000 0.413 50 L N 1.692 122.767 121.223 -0.246 0.000 1.971 50 L HA -0.186 4.154 4.340 0.001 0.000 0.215 50 L C 2.645 179.465 176.870 -0.084 0.000 1.072 50 L CA 2.549 57.331 54.840 -0.097 0.000 0.758 50 L CB -1.136 40.915 42.059 -0.014 0.000 0.889 50 L HN 0.203 nan 8.230 nan 0.000 0.433 51 A N -0.386 122.383 122.820 -0.084 0.000 1.873 51 A HA -0.217 4.103 4.320 0.001 0.000 0.218 51 A C 2.453 180.009 177.584 -0.047 0.000 1.193 51 A CA 2.698 54.707 52.037 -0.047 0.000 0.629 51 A CB -1.462 17.515 19.000 -0.040 0.000 0.826 51 A HN 0.689 nan 8.150 nan 0.000 0.447 52 A N -0.486 122.246 122.820 -0.146 0.000 1.930 52 A HA 0.213 4.534 4.320 0.001 0.000 0.217 52 A C 2.459 180.101 177.584 0.096 0.000 1.175 52 A CA 1.934 53.910 52.037 -0.103 0.000 0.627 52 A CB -0.988 17.760 19.000 -0.420 0.000 0.815 52 A HN 1.203 nan 8.150 nan 0.000 0.443 53 A N -0.907 121.916 122.820 0.005 0.000 2.076 53 A HA -0.181 4.140 4.320 0.001 0.000 0.220 53 A C 1.934 179.616 177.584 0.164 0.000 1.160 53 A CA 1.561 53.711 52.037 0.188 0.000 0.653 53 A CB -0.407 18.644 19.000 0.085 0.000 0.801 53 A HN 0.667 nan 8.150 nan 0.000 0.455 54 Q N -1.152 118.713 119.800 0.108 0.000 2.360 54 Q HA 0.275 4.616 4.340 0.001 0.000 0.202 54 Q C -0.128 175.933 176.000 0.103 0.000 0.915 54 Q CA -0.240 55.618 55.803 0.091 0.000 0.943 54 Q CB 0.165 28.939 28.738 0.059 0.000 1.064 54 Q HN 0.640 nan 8.270 nan 0.000 0.511 55 M N 0.913 120.609 119.600 0.161 0.000 2.180 55 M HA 0.117 4.598 4.480 0.001 0.000 0.358 55 M C -1.803 174.551 176.300 0.090 0.000 1.233 55 M CA -1.976 53.413 55.300 0.147 0.000 1.114 55 M CB 0.910 33.664 32.600 0.257 0.000 1.594 55 M HN -0.159 nan 8.290 nan 0.000 0.467 56 P HA -0.218 nan 4.420 nan 0.000 0.216 56 P C 1.009 178.259 177.300 -0.083 0.000 1.157 56 P CA 1.724 64.814 63.100 -0.016 0.000 0.880 56 P CB 0.031 31.717 31.700 -0.023 0.000 0.791 57 A N -1.830 120.871 122.820 -0.199 0.000 2.032 57 A HA -0.204 4.117 4.320 0.001 0.000 0.221 57 A C 1.357 178.595 177.584 -0.576 0.000 1.165 57 A CA 1.570 53.356 52.037 -0.419 0.000 0.645 57 A CB -1.717 16.906 19.000 -0.629 0.000 0.807 57 A HN 0.302 nan 8.150 nan 0.000 0.453 58 Y N -1.178 119.090 120.300 -0.054 0.000 2.607 58 Y HA 0.145 4.696 4.550 0.001 0.000 0.266 58 Y C 1.847 177.726 175.900 -0.035 0.000 1.178 58 Y CA -0.296 57.754 58.100 -0.084 0.000 1.226 58 Y CB 0.391 38.803 38.460 -0.079 0.000 1.144 58 Y HN 0.184 nan 8.280 nan 0.000 0.528 59 Q N 0.827 120.666 119.800 0.067 0.000 2.291 59 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 59 Q C 1.850 177.873 176.000 0.038 0.000 0.976 59 Q CA 1.067 56.906 55.803 0.060 0.000 0.875 59 Q CB 0.002 28.759 28.738 0.033 0.000 0.927 59 Q HN 0.661 nan 8.270 nan 0.000 0.450 60 E N 0.289 120.502 120.200 0.022 0.000 2.072 60 E HA -0.118 4.232 4.350 0.001 0.000 0.191 60 E C 1.892 178.496 176.600 0.005 0.000 0.985 60 E CA 0.491 56.899 56.400 0.013 0.000 0.801 60 E CB 0.071 29.779 29.700 0.014 0.000 0.750 60 E HN 0.295 nan 8.360 nan 0.000 0.452 61 L N 0.257 121.472 121.223 -0.012 0.000 2.093 61 L HA -0.153 4.188 4.340 0.001 0.000 0.208 61 L C 2.475 179.335 176.870 -0.016 0.000 1.085 61 L CA 0.565 55.361 54.840 -0.072 0.000 0.755 61 L CB -0.285 41.611 42.059 -0.271 0.000 0.904 61 L HN 0.116 nan 8.230 nan 0.000 0.435 62 V N -0.501 119.434 119.914 0.035 0.000 2.343 62 V HA -0.232 3.888 4.120 0.001 0.000 0.247 62 V C 2.509 178.630 176.094 0.046 0.000 1.051 62 V CA 1.559 63.901 62.300 0.071 0.000 1.036 62 V CB -0.479 31.400 31.823 0.093 0.000 0.654 62 V HN 0.415 nan 8.190 nan 0.000 0.451 63 E N 0.193 120.411 120.200 0.029 0.000 2.153 63 E HA -0.202 4.149 4.350 0.001 0.000 0.194 63 E C 2.211 178.823 176.600 0.021 0.000 0.988 63 E CA 1.179 57.590 56.400 0.017 0.000 0.811 63 E CB -0.175 29.532 29.700 0.011 0.000 0.746 63 E HN 0.727 nan 8.360 nan 0.000 0.466 64 E N 0.678 120.890 120.200 0.020 0.000 2.107 64 E HA -0.082 4.268 4.350 0.001 0.000 0.191 64 E C 2.073 178.706 176.600 0.056 0.000 0.982 64 E CA 0.860 57.276 56.400 0.025 0.000 0.809 64 E CB -0.079 29.620 29.700 -0.002 0.000 0.756 64 E HN 0.172 nan 8.360 nan 0.000 0.459 65 A N 1.521 124.372 122.820 0.053 0.000 1.902 65 A HA -0.164 4.156 4.320 0.001 0.000 0.217 65 A C 2.206 179.865 177.584 0.124 0.000 1.181 65 A CA 1.012 53.105 52.037 0.093 0.000 0.623 65 A CB -0.600 18.456 19.000 0.093 0.000 0.818 65 A HN 0.118 nan 8.150 nan 0.000 0.443 66 I N -0.212 120.399 120.570 0.068 0.000 2.163 66 I HA -0.317 3.853 4.170 0.001 0.000 0.243 66 I C 2.998 179.127 176.117 0.019 0.000 1.085 66 I CA 1.179 62.492 61.300 0.022 0.000 1.347 66 I CB -0.397 37.590 38.000 -0.022 0.000 1.044 66 I HN 0.372 nan 8.210 nan 0.000 0.408 67 A N 0.001 122.842 122.820 0.035 0.000 1.940 67 A HA -0.296 4.024 4.320 0.001 0.000 0.219 67 A C 2.281 179.900 177.584 0.058 0.000 1.176 67 A CA 1.652 53.708 52.037 0.031 0.000 0.631 67 A CB -1.033 17.990 19.000 0.038 0.000 0.814 67 A HN 0.537 nan 8.150 nan 0.000 0.446 68 Y N 0.808 121.101 120.300 -0.012 0.000 2.145 68 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 68 Y C 2.464 178.364 175.900 -0.000 0.000 1.145 68 Y CA 1.401 59.496 58.100 -0.007 0.000 1.148 68 Y CB -0.870 37.584 38.460 -0.009 0.000 0.981 68 Y HN 0.227 nan 8.280 nan 0.000 0.507 69 G N 0.041 108.846 108.800 0.010 0.000 2.480 69 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 69 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 69 G C 1.803 176.652 174.900 -0.086 0.000 1.200 69 G CA 1.076 46.146 45.100 -0.050 0.000 0.782 69 G HN 0.364 nan 8.290 nan 0.000 0.554 70 R N 0.181 120.649 120.500 -0.053 0.000 2.103 70 R HA -0.090 4.251 4.340 0.001 0.000 0.242 70 R C 2.596 178.860 176.300 -0.061 0.000 1.142 70 R CA 1.697 57.773 56.100 -0.042 0.000 0.960 70 R CB -0.258 30.014 30.300 -0.046 0.000 0.858 70 R HN 0.372 nan 8.270 nan 0.000 0.439 71 K N 0.777 121.119 120.400 -0.095 0.000 2.097 71 K HA -0.100 4.221 4.320 0.001 0.000 0.205 71 K C 1.967 178.477 176.600 -0.150 0.000 1.050 71 K CA 1.050 57.275 56.287 -0.103 0.000 0.938 71 K CB -0.005 32.444 32.500 -0.084 0.000 0.718 71 K HN 0.145 nan 8.250 nan 0.000 0.442 72 L N 0.295 121.358 121.223 -0.266 0.000 2.291 72 L HA -0.007 4.334 4.340 0.001 0.000 0.214 72 L C 1.086 177.878 176.870 -0.130 0.000 1.120 72 L CA 0.625 55.315 54.840 -0.251 0.000 0.799 72 L CB -0.452 41.363 42.059 -0.407 0.000 0.925 72 L HN 0.598 nan 8.230 nan 0.000 0.446 73 G N -0.767 107.979 108.800 -0.091 0.000 2.645 73 G HA2 0.046 4.006 3.960 0.001 0.000 0.246 73 G HA3 0.046 4.006 3.960 0.001 0.000 0.246 73 G C 0.334 175.222 174.900 -0.020 0.000 1.322 73 G CA -0.328 44.752 45.100 -0.033 0.000 0.898 73 G HN 0.951 nan 8.290 nan 0.000 0.573 74 G N -2.254 106.541 108.800 -0.008 0.000 2.548 74 G HA2 0.412 4.373 3.960 0.001 0.000 0.208 74 G HA3 0.412 4.373 3.960 0.001 0.000 0.208 74 G C 0.606 175.502 174.900 -0.006 0.000 1.308 74 G CA 1.076 46.169 45.100 -0.010 0.000 0.924 74 G HN 2.782 nan 8.290 nan 0.000 0.540 75 S N -0.509 115.178 115.700 -0.020 0.000 2.596 75 S HA 0.356 4.826 4.470 0.001 0.000 0.260 75 S C 1.374 175.943 174.600 -0.052 0.000 1.336 75 S CA 0.885 59.056 58.200 -0.048 0.000 0.993 75 S CB 1.209 64.379 63.200 -0.051 0.000 0.923 75 S HN 0.843 nan 8.310 nan 0.000 0.567 76 Q N 0.296 119.997 119.800 -0.165 0.000 2.170 76 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 76 Q C 1.863 177.839 176.000 -0.039 0.000 0.976 76 Q CA 1.779 57.424 55.803 -0.264 0.000 0.858 76 Q CB -0.279 28.000 28.738 -0.765 0.000 0.907 76 Q HN 0.785 nan 8.270 nan 0.000 0.433 77 E N 0.814 120.985 120.200 -0.048 0.000 2.106 77 E HA -0.153 4.197 4.350 0.001 0.000 0.192 77 E C 1.539 178.154 176.600 0.025 0.000 0.984 77 E CA 1.078 57.477 56.400 -0.001 0.000 0.806 77 E CB -0.026 29.664 29.700 -0.017 0.000 0.750 77 E HN 0.294 nan 8.360 nan 0.000 0.458 78 D N 0.529 120.938 120.400 0.014 0.000 2.144 78 D HA -0.158 4.483 4.640 0.001 0.000 0.199 78 D C 1.848 178.171 176.300 0.040 0.000 0.984 78 D CA 0.995 55.004 54.000 0.015 0.000 0.834 78 D CB -0.091 40.708 40.800 -0.002 0.000 0.955 78 D HN 0.310 nan 8.370 nan 0.000 0.465 79 Q N -0.153 119.698 119.800 0.084 0.000 2.123 79 Q HA -0.056 4.285 4.340 0.001 0.000 0.199 79 Q C 2.261 178.348 176.000 0.145 0.000 0.966 79 Q CA 0.505 56.383 55.803 0.125 0.000 0.845 79 Q CB 0.257 29.142 28.738 0.245 0.000 0.907 79 Q HN 0.251 nan 8.270 nan 0.000 0.439 80 I N 1.149 121.825 120.570 0.177 0.000 2.315 80 I HA -0.226 3.944 4.170 0.001 0.000 0.248 80 I C 2.278 178.453 176.117 0.096 0.000 1.117 80 I CA 1.345 62.736 61.300 0.152 0.000 1.404 80 I CB -0.856 37.239 38.000 0.158 0.000 1.071 80 I HN 0.228 nan 8.210 nan 0.000 0.419 81 K N 1.202 121.643 120.400 0.068 0.000 2.001 81 K HA -0.169 4.151 4.320 0.001 0.000 0.208 81 K C 1.801 178.431 176.600 0.049 0.000 1.048 81 K CA 1.432 57.739 56.287 0.033 0.000 0.932 81 K CB -0.003 32.505 32.500 0.013 0.000 0.715 81 K HN 0.252 nan 8.250 nan 0.000 0.437 82 N N 0.775 119.521 118.700 0.076 0.000 2.223 82 N HA -0.140 4.601 4.740 0.001 0.000 0.185 82 N C 1.690 177.341 175.510 0.236 0.000 1.016 82 N CA 1.210 54.351 53.050 0.151 0.000 0.863 82 N CB -0.205 38.332 38.487 0.084 0.000 0.983 82 N HN 0.315 nan 8.380 nan 0.000 0.429 83 A N 1.442 124.363 122.820 0.170 0.000 1.873 83 A HA -0.021 4.299 4.320 0.001 0.000 0.215 83 A C 2.326 180.002 177.584 0.154 0.000 1.186 83 A CA 0.753 52.894 52.037 0.174 0.000 0.616 83 A CB -0.544 18.526 19.000 0.118 0.000 0.823 83 A HN 0.150 nan 8.150 nan 0.000 0.442 84 I N -0.255 120.391 120.570 0.127 0.000 2.252 84 I HA -0.220 3.950 4.170 0.001 0.000 0.245 84 I C 1.914 178.095 176.117 0.107 0.000 1.102 84 I CA 1.435 62.824 61.300 0.147 0.000 1.385 84 I CB -0.480 37.570 38.000 0.083 0.000 1.064 84 I HN 0.248 nan 8.210 nan 0.000 0.414 85 D N 0.903 121.300 120.400 -0.005 0.000 2.104 85 D HA -0.220 4.421 4.640 0.001 0.000 0.194 85 D C 2.077 178.359 176.300 -0.030 0.000 0.994 85 D CA 1.326 55.277 54.000 -0.081 0.000 0.830 85 D CB -0.133 40.630 40.800 -0.062 0.000 0.959 85 D HN 0.072 nan 8.370 nan 0.000 0.452 86 K N 0.510 120.901 120.400 -0.016 0.000 2.057 86 K HA -0.085 4.236 4.320 0.001 0.000 0.206 86 K C 1.978 178.561 176.600 -0.028 0.000 1.050 86 K CA 0.433 56.626 56.287 -0.156 0.000 0.935 86 K CB -0.628 31.721 32.500 -0.253 0.000 0.715 86 K HN 0.038 nan 8.250 nan 0.000 0.439 87 L N -0.008 121.289 121.223 0.125 0.000 2.012 87 L HA -0.110 4.231 4.340 0.001 0.000 0.210 87 L C 1.854 178.918 176.870 0.323 0.000 1.073 87 L CA 1.783 56.757 54.840 0.223 0.000 0.748 87 L CB -0.718 41.520 42.059 0.297 0.000 0.891 87 L HN 0.149 nan 8.230 nan 0.000 0.431 88 F N -0.969 119.016 119.950 0.059 0.000 2.095 88 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 88 F C 2.502 178.296 175.800 -0.010 0.000 1.104 88 F CA 1.835 59.859 58.000 0.041 0.000 1.232 88 F CB -1.172 37.811 39.000 -0.028 0.000 0.987 88 F HN -0.111 nan 8.300 nan 0.000 0.475 89 V N 0.158 120.060 119.914 -0.021 0.000 2.392 89 V HA -0.300 3.820 4.120 0.001 0.000 0.249 89 V C 2.440 178.410 176.094 -0.206 0.000 1.059 89 V CA 1.584 63.616 62.300 -0.447 0.000 1.051 89 V CB -0.698 30.716 31.823 -0.682 0.000 0.658 89 V HN 0.309 nan 8.190 nan 0.000 0.455 90 L N -1.620 119.540 121.223 -0.106 0.000 2.017 90 L HA -0.174 4.166 4.340 0.001 0.000 0.208 90 L C 2.416 179.220 176.870 -0.110 0.000 1.073 90 L CA 1.826 56.594 54.840 -0.120 0.000 0.745 90 L CB -0.609 41.367 42.059 -0.138 0.000 0.894 90 L HN 0.246 nan 8.230 nan 0.000 0.432 91 F N 0.183 120.089 119.950 -0.072 0.000 2.134 91 F HA -0.161 4.367 4.527 0.002 0.000 0.299 91 F C 2.500 178.250 175.800 -0.084 0.000 1.097 91 F CA 1.486 59.440 58.000 -0.076 0.000 1.264 91 F CB -0.911 38.020 39.000 -0.115 0.000 1.001 91 F HN 0.047 nan 8.300 nan 0.000 0.479 92 G N -0.441 108.483 108.800 0.206 0.000 2.459 92 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 92 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 92 G C 1.884 176.879 174.900 0.159 0.000 1.183 92 G CA 0.960 46.213 45.100 0.254 0.000 0.776 92 G HN 0.468 nan 8.290 nan 0.000 0.552 93 A N 0.430 123.329 122.820 0.132 0.000 1.908 93 A HA -0.040 4.281 4.320 0.001 0.000 0.218 93 A C 2.269 179.774 177.584 -0.132 0.000 1.181 93 A CA 2.061 54.117 52.037 0.032 0.000 0.627 93 A CB -0.350 18.650 19.000 0.000 0.000 0.818 93 A HN 0.296 nan 8.150 nan 0.000 0.445 94 E N 0.046 120.060 120.200 -0.311 0.000 2.051 94 E HA -0.160 4.190 4.350 0.001 0.000 0.192 94 E C 1.992 178.237 176.600 -0.592 0.000 0.991 94 E CA 1.148 57.150 56.400 -0.664 0.000 0.799 94 E CB -0.467 28.356 29.700 -1.461 0.000 0.748 94 E HN 0.736 nan 8.360 nan 0.000 0.449 95 I N 0.878 121.218 120.570 -0.383 0.000 2.163 95 I HA -0.291 3.879 4.170 0.001 0.000 0.243 95 I C 2.475 178.560 176.117 -0.054 0.000 1.085 95 I CA 0.916 62.150 61.300 -0.110 0.000 1.347 95 I CB -0.321 37.697 38.000 0.030 0.000 1.044 95 I HN 0.060 nan 8.210 nan 0.000 0.408 96 L N 0.481 121.672 121.223 -0.053 0.000 2.127 96 L HA -0.227 4.113 4.340 0.001 0.000 0.211 96 L C 2.393 179.246 176.870 -0.029 0.000 1.089 96 L CA 1.428 56.251 54.840 -0.028 0.000 0.757 96 L CB -0.507 41.537 42.059 -0.024 0.000 0.899 96 L HN 0.224 nan 8.230 nan 0.000 0.434 97 K N -0.414 119.950 120.400 -0.059 0.000 2.362 97 K HA -0.095 4.226 4.320 0.001 0.000 0.200 97 K C 1.682 178.279 176.600 -0.005 0.000 1.046 97 K CA 0.620 56.885 56.287 -0.038 0.000 0.952 97 K CB 0.130 32.594 32.500 -0.061 0.000 0.753 97 K HN 0.139 nan 8.250 nan 0.000 0.466 98 K N 0.563 120.968 120.400 0.008 0.000 2.361 98 K HA 0.164 4.485 4.320 0.001 0.000 0.194 98 K C 1.044 177.675 176.600 0.053 0.000 1.032 98 K CA 0.277 56.596 56.287 0.054 0.000 1.048 98 K CB 0.272 32.840 32.500 0.114 0.000 0.842 98 K HN 0.289 nan 8.250 nan 0.000 0.526 99 I N -2.756 117.837 120.570 0.039 0.000 3.042 99 I HA 0.410 4.581 4.170 0.001 0.000 0.310 99 I C -2.104 174.030 176.117 0.029 0.000 1.117 99 I CA -2.194 59.131 61.300 0.042 0.000 1.003 99 I CB 2.636 40.669 38.000 0.055 0.000 1.228 99 I HN -0.316 nan 8.210 nan 0.000 0.443 100 P HA 0.172 nan 4.420 nan 0.000 0.239 100 P C 0.669 177.988 177.300 0.033 0.000 1.188 100 P CA 0.652 63.768 63.100 0.026 0.000 0.794 100 P CB 0.644 32.358 31.700 0.024 0.000 0.937 101 G N 0.441 109.268 108.800 0.046 0.000 3.075 101 G HA2 0.401 4.361 3.960 0.001 0.000 0.156 101 G HA3 0.401 4.361 3.960 0.001 0.000 0.156 101 G C -0.254 174.669 174.900 0.038 0.000 1.403 101 G CA -0.526 44.610 45.100 0.059 0.000 1.033 101 G HN 0.035 nan 8.290 nan 0.000 0.589 102 R N -1.638 118.892 120.500 0.049 0.000 2.758 102 R HA 0.653 4.994 4.340 0.001 0.000 0.265 102 R C -1.144 175.164 176.300 0.013 0.000 1.016 102 R CA -0.597 55.510 56.100 0.010 0.000 1.040 102 R CB 2.222 32.527 30.300 0.008 0.000 1.152 102 R HN 0.232 nan 8.270 nan 0.000 0.503 103 V N 0.497 120.396 119.914 -0.025 0.000 2.769 103 V HA 0.375 4.496 4.120 0.001 0.000 0.312 103 V C -0.444 175.645 176.094 -0.008 0.000 1.061 103 V CA -0.797 61.502 62.300 -0.001 0.000 0.931 103 V CB 2.220 34.047 31.823 0.006 0.000 1.010 103 V HN 0.729 nan 8.190 nan 0.000 0.433 104 S N 1.808 117.522 115.700 0.023 0.000 2.437 104 S HA 0.606 5.077 4.470 0.001 0.000 0.305 104 S C -0.164 174.476 174.600 0.066 0.000 1.109 104 S CA -0.413 57.805 58.200 0.029 0.000 1.099 104 S CB 1.265 64.479 63.200 0.024 0.000 1.004 104 S HN 0.818 nan 8.310 nan 0.000 0.475 105 T N 2.884 117.500 114.554 0.104 0.000 2.786 105 T HA 0.339 4.689 4.350 0.001 0.000 0.283 105 T C -0.454 174.329 174.700 0.138 0.000 0.992 105 T CA -0.592 61.628 62.100 0.201 0.000 0.954 105 T CB 1.321 70.389 68.868 0.333 0.000 0.934 105 T HN 0.589 nan 8.240 nan 0.000 0.440 106 E N 2.549 122.839 120.200 0.150 0.000 2.216 106 E HA 0.465 4.815 4.350 0.001 0.000 0.279 106 E C 0.152 176.722 176.600 -0.050 0.000 0.997 106 E CA -0.845 55.569 56.400 0.024 0.000 0.817 106 E CB 0.977 30.631 29.700 -0.076 0.000 1.096 106 E HN 0.546 nan 8.360 nan 0.000 0.393 107 V N 1.868 121.725 119.914 -0.096 0.000 2.775 107 V HA 0.145 4.266 4.120 0.001 0.000 0.299 107 V C 0.495 176.499 176.094 -0.149 0.000 1.062 107 V CA -0.904 61.305 62.300 -0.150 0.000 1.063 107 V CB 1.295 33.052 31.823 -0.110 0.000 0.994 107 V HN 0.740 nan 8.190 nan 0.000 0.483 108 D N 2.785 123.079 120.400 -0.177 0.000 2.752 108 D HA -0.056 4.585 4.640 0.001 0.000 0.225 108 D C 1.210 177.481 176.300 -0.048 0.000 1.104 108 D CA 1.030 54.964 54.000 -0.111 0.000 0.832 108 D CB 1.479 42.223 40.800 -0.093 0.000 1.161 108 D HN 0.968 nan 8.370 nan 0.000 0.505 109 A N 5.332 128.155 122.820 0.004 0.000 2.070 109 A HA -0.170 4.151 4.320 0.001 0.000 0.220 109 A C 2.022 179.639 177.584 0.056 0.000 1.159 109 A CA 0.946 53.020 52.037 0.062 0.000 0.656 109 A CB -0.066 19.056 19.000 0.204 0.000 0.800 109 A HN 0.670 nan 8.150 nan 0.000 0.453 110 R N -0.601 119.934 120.500 0.057 0.000 2.339 110 R HA 0.119 4.459 4.340 0.001 0.000 0.199 110 R C 0.710 177.053 176.300 0.072 0.000 1.018 110 R CA 0.518 56.666 56.100 0.079 0.000 1.036 110 R CB -0.230 30.109 30.300 0.066 0.000 0.899 110 R HN 0.499 nan 8.270 nan 0.000 0.473 111 L N -0.651 120.585 121.223 0.022 0.000 2.640 111 L HA 0.149 4.489 4.340 0.001 0.000 0.230 111 L C 1.486 178.337 176.870 -0.032 0.000 1.123 111 L CA -0.036 54.810 54.840 0.010 0.000 0.900 111 L CB 0.327 42.372 42.059 -0.023 0.000 1.146 111 L HN 0.036 nan 8.230 nan 0.000 0.484 112 S N 0.682 116.321 115.700 -0.103 0.000 2.413 112 S HA -0.172 4.299 4.470 0.001 0.000 0.237 112 S C 1.279 175.584 174.600 -0.491 0.000 1.044 112 S CA 1.871 59.866 58.200 -0.341 0.000 1.024 112 S CB -0.238 62.639 63.200 -0.538 0.000 0.829 112 S HN 0.428 nan 8.310 nan 0.000 0.475 113 F N 0.306 120.274 119.950 0.030 0.000 2.653 113 F HA 0.332 4.859 4.527 -0.001 0.000 0.304 113 F C 0.481 176.300 175.800 0.031 0.000 1.092 113 F CA -0.542 57.482 58.000 0.040 0.000 1.279 113 F CB 0.518 39.546 39.000 0.047 0.000 1.044 113 F HN -0.027 nan 8.300 nan 0.000 0.564 114 D N 1.142 121.615 120.400 0.122 0.000 2.472 114 D HA 0.082 4.723 4.640 0.001 0.000 0.234 114 D C 1.264 177.577 176.300 0.022 0.000 1.088 114 D CA 0.042 54.089 54.000 0.078 0.000 0.882 114 D CB 0.852 41.690 40.800 0.063 0.000 1.037 114 D HN -0.154 nan 8.370 nan 0.000 0.520 115 K N 2.613 123.025 120.400 0.020 0.000 1.991 115 K HA -0.168 4.152 4.320 0.001 0.000 0.212 115 K C 0.543 177.128 176.600 -0.024 0.000 1.049 115 K CA 1.440 57.715 56.287 -0.020 0.000 0.932 115 K CB 0.112 32.602 32.500 -0.016 0.000 0.717 115 K HN 0.380 nan 8.250 nan 0.000 0.441 116 D N 0.024 120.420 120.400 -0.006 0.000 2.178 116 D HA -0.100 4.540 4.640 0.001 0.000 0.201 116 D C 1.658 177.945 176.300 -0.022 0.000 0.980 116 D CA 1.233 55.227 54.000 -0.011 0.000 0.842 116 D CB -0.097 40.705 40.800 0.003 0.000 0.948 116 D HN 0.331 nan 8.370 nan 0.000 0.472 117 A N 0.192 123.002 122.820 -0.016 0.000 1.897 117 A HA -0.098 4.222 4.320 0.001 0.000 0.215 117 A C 2.187 179.745 177.584 -0.045 0.000 1.181 117 A CA 0.949 52.972 52.037 -0.024 0.000 0.620 117 A CB -0.440 18.554 19.000 -0.010 0.000 0.821 117 A HN 0.130 nan 8.150 nan 0.000 0.443 118 M N -0.656 118.914 119.600 -0.050 0.000 2.159 118 M HA -0.126 4.354 4.480 0.001 0.000 0.263 118 M C 2.081 178.333 176.300 -0.080 0.000 1.063 118 M CA 1.259 56.518 55.300 -0.069 0.000 1.110 118 M CB -0.362 32.191 32.600 -0.077 0.000 1.374 118 M HN 0.278 nan 8.290 nan 0.000 0.411 119 V N 0.225 120.092 119.914 -0.079 0.000 2.270 119 V HA -0.234 3.887 4.120 0.001 0.000 0.245 119 V C 2.610 178.622 176.094 -0.138 0.000 1.043 119 V CA 2.035 64.272 62.300 -0.105 0.000 1.014 119 V CB -1.245 30.530 31.823 -0.079 0.000 0.645 119 V HN 0.507 nan 8.190 nan 0.000 0.447 120 A N 0.256 123.015 122.820 -0.102 0.000 1.902 120 A HA -0.268 4.052 4.320 0.001 0.000 0.217 120 A C 2.306 179.835 177.584 -0.091 0.000 1.181 120 A CA 2.253 54.231 52.037 -0.098 0.000 0.623 120 A CB -0.555 18.409 19.000 -0.059 0.000 0.818 120 A HN 0.439 nan 8.150 nan 0.000 0.443 121 R N 0.076 120.527 120.500 -0.080 0.000 2.092 121 R HA 0.020 4.361 4.340 0.001 0.000 0.231 121 R C 2.119 178.370 176.300 -0.082 0.000 1.119 121 R CA 1.746 57.799 56.100 -0.079 0.000 0.970 121 R CB -0.831 29.419 30.300 -0.083 0.000 0.864 121 R HN 0.413 nan 8.270 nan 0.000 0.440 122 A N 0.620 123.386 122.820 -0.089 0.000 1.873 122 A HA -0.135 4.185 4.320 0.001 0.000 0.215 122 A C 2.120 179.657 177.584 -0.079 0.000 1.186 122 A CA 1.523 53.513 52.037 -0.078 0.000 0.616 122 A CB -0.429 18.518 19.000 -0.088 0.000 0.823 122 A HN 0.373 nan 8.150 nan 0.000 0.442 123 R N -0.958 119.464 120.500 -0.130 0.000 2.105 123 R HA -0.169 4.172 4.340 0.001 0.000 0.239 123 R C 2.398 178.660 176.300 -0.063 0.000 1.135 123 R CA 1.573 57.595 56.100 -0.131 0.000 0.967 123 R CB -0.342 29.834 30.300 -0.207 0.000 0.861 123 R HN 0.470 nan 8.270 nan 0.000 0.442 124 R N 1.591 122.056 120.500 -0.058 0.000 2.083 124 R HA -0.098 4.243 4.340 0.001 0.000 0.237 124 R C 2.039 178.326 176.300 -0.021 0.000 1.137 124 R CA 1.534 57.613 56.100 -0.034 0.000 0.951 124 R CB -0.745 29.531 30.300 -0.040 0.000 0.851 124 R HN 0.207 nan 8.270 nan 0.000 0.434 125 L N -0.088 121.124 121.223 -0.019 0.000 2.046 125 L HA -0.158 4.182 4.340 0.001 0.000 0.208 125 L C 2.231 179.181 176.870 0.133 0.000 1.077 125 L CA 0.860 55.710 54.840 0.015 0.000 0.747 125 L CB -0.463 41.628 42.059 0.053 0.000 0.896 125 L HN 0.207 nan 8.230 nan 0.000 0.432 126 I N -0.124 120.516 120.570 0.117 0.000 2.361 126 I HA -0.247 3.923 4.170 0.001 0.000 0.251 126 I C 2.530 178.708 176.117 0.103 0.000 1.133 126 I CA 1.287 62.665 61.300 0.130 0.000 1.413 126 I CB -0.909 37.104 38.000 0.022 0.000 1.073 126 I HN 0.316 nan 8.210 nan 0.000 0.424 127 E N 1.329 121.556 120.200 0.046 0.000 2.028 127 E HA -0.149 4.202 4.350 0.001 0.000 0.191 127 E C 2.309 178.922 176.600 0.022 0.000 0.988 127 E CA 1.169 57.586 56.400 0.029 0.000 0.799 127 E CB -0.392 29.316 29.700 0.013 0.000 0.755 127 E HN 0.379 nan 8.360 nan 0.000 0.447 128 L N -0.351 120.860 121.223 -0.020 0.000 2.043 128 L HA -0.235 4.105 4.340 0.001 0.000 0.212 128 L C 2.288 179.090 176.870 -0.114 0.000 1.075 128 L CA 1.435 56.208 54.840 -0.112 0.000 0.752 128 L CB -0.475 41.454 42.059 -0.217 0.000 0.891 128 L HN 0.258 nan 8.230 nan 0.000 0.432 129 Y N -0.038 120.232 120.300 -0.050 0.000 2.181 129 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 129 Y C 2.668 178.544 175.900 -0.040 0.000 1.146 129 Y CA 1.636 59.709 58.100 -0.045 0.000 1.164 129 Y CB -0.327 38.113 38.460 -0.034 0.000 0.982 129 Y HN 0.104 nan 8.280 nan 0.000 0.515 130 K N 0.523 121.002 120.400 0.132 0.000 2.097 130 K HA -0.237 4.084 4.320 0.001 0.000 0.206 130 K C 1.750 178.372 176.600 0.037 0.000 1.049 130 K CA 1.863 58.190 56.287 0.066 0.000 0.933 130 K CB -0.128 32.399 32.500 0.044 0.000 0.717 130 K HN 0.305 nan 8.250 nan 0.000 0.442 131 E N -0.487 119.725 120.200 0.020 0.000 2.268 131 E HA -0.096 4.255 4.350 0.001 0.000 0.195 131 E C 1.093 177.690 176.600 -0.006 0.000 0.995 131 E CA 0.923 57.325 56.400 0.005 0.000 0.836 131 E CB 0.117 29.814 29.700 -0.004 0.000 0.763 131 E HN 0.410 nan 8.360 nan 0.000 0.491 132 A N -0.403 122.413 122.820 -0.007 0.000 2.337 132 A HA 0.384 4.705 4.320 0.001 0.000 0.227 132 A C 1.459 179.054 177.584 0.018 0.000 1.259 132 A CA 0.527 52.558 52.037 -0.010 0.000 0.870 132 A CB -0.335 18.646 19.000 -0.031 0.000 0.927 132 A HN 0.269 nan 8.150 nan 0.000 0.497 133 G N -0.524 108.291 108.800 0.025 0.000 2.148 133 G HA2 -0.201 3.759 3.960 0.001 0.000 0.254 133 G HA3 -0.201 3.759 3.960 0.001 0.000 0.254 133 G C -0.029 174.888 174.900 0.028 0.000 0.981 133 G CA 0.370 45.483 45.100 0.022 0.000 0.670 133 G HN 0.372 nan 8.290 nan 0.000 0.528 134 I N 1.238 121.841 120.570 0.055 0.000 2.353 134 I HA 0.496 4.667 4.170 0.001 0.000 0.293 134 I C 0.897 177.021 176.117 0.011 0.000 0.992 134 I CA -0.745 60.580 61.300 0.042 0.000 1.268 134 I CB 1.222 39.286 38.000 0.106 0.000 1.387 134 I HN 0.151 nan 8.210 nan 0.000 0.478 135 S N 5.085 120.770 115.700 -0.024 0.000 2.601 135 S HA 0.148 4.619 4.470 0.001 0.000 0.271 135 S C 1.302 175.852 174.600 -0.083 0.000 1.305 135 S CA -0.544 57.634 58.200 -0.037 0.000 1.022 135 S CB 0.727 63.909 63.200 -0.029 0.000 0.940 135 S HN 0.730 nan 8.310 nan 0.000 0.525 136 K N 1.875 122.222 120.400 -0.088 0.000 2.362 136 K HA -0.046 4.275 4.320 0.001 0.000 0.200 136 K C 0.353 176.868 176.600 -0.142 0.000 1.046 136 K CA 1.278 57.483 56.287 -0.137 0.000 0.952 136 K CB -0.216 32.200 32.500 -0.140 0.000 0.753 136 K HN 0.435 nan 8.250 nan 0.000 0.466 137 D N 1.208 121.556 120.400 -0.088 0.000 2.350 137 D HA -0.074 4.566 4.640 0.001 0.000 0.216 137 D C 1.383 177.678 176.300 -0.008 0.000 0.968 137 D CA 0.653 54.644 54.000 -0.014 0.000 0.894 137 D CB 0.106 40.914 40.800 0.013 0.000 0.909 137 D HN 0.223 nan 8.370 nan 0.000 0.520 138 R N -0.065 120.391 120.500 -0.074 0.000 2.334 138 R HA 0.165 4.506 4.340 0.001 0.000 0.216 138 R C 0.132 176.336 176.300 -0.159 0.000 0.905 138 R CA -0.025 56.020 56.100 -0.092 0.000 1.064 138 R CB 1.137 31.372 30.300 -0.108 0.000 1.046 138 R HN 0.120 nan 8.270 nan 0.000 0.508 139 I N 1.275 121.732 120.570 -0.187 0.000 2.530 139 I HA 0.389 4.559 4.170 0.001 0.000 0.297 139 I C -0.191 175.868 176.117 -0.096 0.000 1.011 139 I CA -1.042 60.117 61.300 -0.236 0.000 1.107 139 I CB 2.006 39.752 38.000 -0.423 0.000 1.285 139 I HN -0.168 nan 8.210 nan 0.000 0.436 140 L N 5.678 126.862 121.223 -0.065 0.000 2.372 140 L HA 0.463 4.804 4.340 0.001 0.000 0.274 140 L C -0.554 176.312 176.870 -0.007 0.000 0.988 140 L CA -0.652 54.179 54.840 -0.013 0.000 0.833 140 L CB 2.129 44.180 42.059 -0.013 0.000 1.236 140 L HN 0.314 nan 8.230 nan 0.000 0.410 141 I N 3.772 124.340 120.570 -0.003 0.000 2.352 141 I HA 0.174 4.345 4.170 0.001 0.000 0.290 141 I C 0.504 176.615 176.117 -0.009 0.000 1.036 141 I CA -0.190 61.112 61.300 0.002 0.000 1.336 141 I CB 0.973 38.966 38.000 -0.012 0.000 1.407 141 I HN 0.514 nan 8.210 nan 0.000 0.497 142 K N 7.102 127.499 120.400 -0.004 0.000 2.276 142 K HA 0.571 4.891 4.320 0.001 0.000 0.283 142 K C -0.790 175.786 176.600 -0.039 0.000 1.044 142 K CA -0.377 55.901 56.287 -0.015 0.000 0.944 142 K CB 1.126 33.622 32.500 -0.006 0.000 1.012 142 K HN 0.449 nan 8.250 nan 0.000 0.472 143 L N 1.481 122.675 121.223 -0.049 0.000 2.370 143 L HA 0.319 4.660 4.340 0.001 0.000 0.266 143 L C -0.068 176.759 176.870 -0.072 0.000 1.002 143 L CA -0.999 53.798 54.840 -0.072 0.000 0.818 143 L CB 2.157 44.160 42.059 -0.093 0.000 1.325 143 L HN 0.532 nan 8.230 nan 0.000 0.418 144 S N 0.305 115.958 115.700 -0.079 0.000 2.560 144 S HA 0.045 4.515 4.470 0.001 0.000 0.284 144 S C 0.600 175.124 174.600 -0.127 0.000 1.327 144 S CA -0.377 57.773 58.200 -0.082 0.000 1.055 144 S CB 0.823 63.957 63.200 -0.110 0.000 0.868 144 S HN 0.587 nan 8.310 nan 0.000 0.506 145 S N 2.753 118.382 115.700 -0.118 0.000 3.811 145 S HA 0.134 4.605 4.470 0.001 0.000 0.205 145 S C 0.880 175.422 174.600 -0.097 0.000 1.445 145 S CA -0.604 57.523 58.200 -0.122 0.000 1.097 145 S CB -0.797 62.337 63.200 -0.109 0.000 1.350 145 S HN 0.855 nan 8.310 nan 0.000 0.471 146 T N -1.790 112.685 114.554 -0.133 0.000 2.881 146 T HA 0.218 4.569 4.350 0.001 0.000 0.278 146 T C 1.009 175.680 174.700 -0.048 0.000 0.982 146 T CA -0.933 61.130 62.100 -0.062 0.000 0.989 146 T CB 0.818 69.561 68.868 -0.208 0.000 1.058 146 T HN 0.552 nan 8.240 nan 0.000 0.529 147 W N 1.776 123.013 121.300 -0.105 0.000 2.321 147 W HA -0.206 4.454 4.660 -0.001 0.000 0.306 147 W C 1.737 178.145 176.519 -0.184 0.000 1.217 147 W CA 2.102 59.281 57.345 -0.278 0.000 1.257 147 W CB -0.045 29.368 29.460 -0.077 0.000 1.145 147 W HN 0.909 nan 8.180 nan 0.000 0.509 148 E N -0.094 120.093 120.200 -0.022 0.000 2.106 148 E HA -0.123 4.228 4.350 0.001 0.000 0.192 148 E C 2.343 178.815 176.600 -0.213 0.000 0.984 148 E CA 1.503 57.831 56.400 -0.120 0.000 0.806 148 E CB -1.522 28.199 29.700 0.034 0.000 0.750 148 E HN 0.334 nan 8.360 nan 0.000 0.458 149 G N 1.907 110.583 108.800 -0.207 0.000 2.422 149 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 149 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 149 G C 1.779 176.529 174.900 -0.251 0.000 1.146 149 G CA 0.825 45.803 45.100 -0.205 0.000 0.769 149 G HN 0.226 nan 8.290 nan 0.000 0.547 150 I N 0.182 120.541 120.570 -0.351 0.000 2.315 150 I HA -0.139 4.031 4.170 0.001 0.000 0.248 150 I C 2.877 178.715 176.117 -0.465 0.000 1.117 150 I CA 0.777 61.824 61.300 -0.420 0.000 1.404 150 I CB -0.107 37.548 38.000 -0.575 0.000 1.071 150 I HN 0.112 nan 8.210 nan 0.000 0.419 151 Q N 0.634 120.089 119.800 -0.575 0.000 2.167 151 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 151 Q C 2.437 178.278 176.000 -0.265 0.000 0.970 151 Q CA 1.600 57.116 55.803 -0.479 0.000 0.855 151 Q CB -0.429 28.001 28.738 -0.513 0.000 0.911 151 Q HN 0.541 nan 8.270 nan 0.000 0.438 152 A N 0.719 123.407 122.820 -0.220 0.000 1.902 152 A HA -0.060 4.260 4.320 0.001 0.000 0.217 152 A C 2.338 179.850 177.584 -0.120 0.000 1.181 152 A CA 1.723 53.678 52.037 -0.137 0.000 0.623 152 A CB -1.059 17.869 19.000 -0.121 0.000 0.818 152 A HN 0.428 nan 8.150 nan 0.000 0.443 153 G N -0.160 108.550 108.800 -0.150 0.000 2.446 153 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 153 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 153 G C 1.648 176.488 174.900 -0.099 0.000 1.168 153 G CA 1.324 46.354 45.100 -0.116 0.000 0.771 153 G HN 0.607 nan 8.290 nan 0.000 0.551 154 K N 0.484 120.796 120.400 -0.146 0.000 2.020 154 K HA -0.187 4.134 4.320 0.001 0.000 0.212 154 K C 2.359 178.919 176.600 -0.066 0.000 1.050 154 K CA 1.916 58.131 56.287 -0.121 0.000 0.929 154 K CB -0.295 32.100 32.500 -0.174 0.000 0.714 154 K HN 0.459 nan 8.250 nan 0.000 0.443 155 E N 0.476 120.640 120.200 -0.061 0.000 2.051 155 E HA -0.205 4.145 4.350 0.001 0.000 0.192 155 E C 2.175 178.819 176.600 0.073 0.000 0.991 155 E CA 1.245 57.643 56.400 -0.003 0.000 0.799 155 E CB -0.084 29.620 29.700 0.007 0.000 0.748 155 E HN 0.352 nan 8.360 nan 0.000 0.449 156 L N 0.922 122.183 121.223 0.063 0.000 2.042 156 L HA -0.214 4.126 4.340 0.001 0.000 0.210 156 L C 2.631 179.555 176.870 0.089 0.000 1.076 156 L CA 1.267 56.168 54.840 0.102 0.000 0.749 156 L CB -0.358 41.705 42.059 0.007 0.000 0.893 156 L HN 0.180 nan 8.230 nan 0.000 0.432 157 E N -0.015 120.213 120.200 0.047 0.000 2.047 157 E HA -0.195 4.155 4.350 0.001 0.000 0.191 157 E C 2.049 178.671 176.600 0.037 0.000 0.987 157 E CA 1.254 57.692 56.400 0.063 0.000 0.799 157 E CB -0.062 29.665 29.700 0.045 0.000 0.752 157 E HN 0.606 nan 8.360 nan 0.000 0.449 158 E N 0.261 120.464 120.200 0.005 0.000 2.122 158 E HA -0.085 4.266 4.350 0.001 0.000 0.190 158 E C 2.023 178.585 176.600 -0.062 0.000 0.977 158 E CA 0.544 56.931 56.400 -0.021 0.000 0.820 158 E CB 0.177 29.859 29.700 -0.030 0.000 0.770 158 E HN 0.096 nan 8.360 nan 0.000 0.462 159 Q N -0.510 119.232 119.800 -0.098 0.000 2.391 159 Q HA 0.039 4.379 4.340 0.001 0.000 0.211 159 Q C 0.695 176.388 176.000 -0.512 0.000 0.908 159 Q CA 0.966 56.596 55.803 -0.289 0.000 0.920 159 Q CB 0.381 28.912 28.738 -0.344 0.000 1.056 159 Q HN 0.457 nan 8.270 nan 0.000 0.523 160 H N -1.509 117.543 119.070 -0.032 0.000 3.233 160 H HA 0.336 4.892 4.556 0.001 0.000 0.263 160 H C 0.726 176.019 175.328 -0.059 0.000 1.168 160 H CA 0.282 56.306 56.048 -0.040 0.000 1.159 160 H CB 1.052 30.788 29.762 -0.042 0.000 1.593 160 H HN 0.282 nan 8.280 nan 0.000 0.580 161 G N 1.508 110.325 108.800 0.028 0.000 2.249 161 G HA2 -0.300 3.660 3.960 0.001 0.000 0.273 161 G HA3 -0.300 3.660 3.960 0.001 0.000 0.273 161 G C -0.084 174.721 174.900 -0.158 0.000 1.036 161 G CA 0.347 45.428 45.100 -0.031 0.000 0.824 161 G HN 0.393 nan 8.290 nan 0.000 0.504 162 I N 0.660 121.185 120.570 -0.076 0.000 2.321 162 I HA 0.287 4.457 4.170 0.001 0.000 0.291 162 I C 0.646 176.731 176.117 -0.053 0.000 0.998 162 I CA -0.906 60.309 61.300 -0.141 0.000 1.227 162 I CB 0.862 38.826 38.000 -0.060 0.000 1.368 162 I HN 0.169 nan 8.210 nan 0.000 0.466 163 H N 4.602 123.654 119.070 -0.031 0.000 2.646 163 H HA 0.307 4.864 4.556 0.001 0.000 0.325 163 H C -0.559 174.739 175.328 -0.051 0.000 1.075 163 H CA -0.701 55.322 56.048 -0.043 0.000 1.421 163 H CB 1.011 30.744 29.762 -0.048 0.000 1.461 163 H HN 0.542 nan 8.280 nan 0.000 0.525 164 C N 2.630 121.976 119.300 0.076 0.000 2.562 164 C HA 0.281 4.742 4.460 0.001 0.000 0.332 164 C C 0.371 175.350 174.990 -0.019 0.000 1.201 164 C CA -0.908 58.114 59.018 0.007 0.000 1.803 164 C CB 1.263 28.989 27.740 -0.023 0.000 2.328 164 C HN 0.812 nan 8.230 nan 0.000 0.500 165 N N 2.285 120.970 118.700 -0.025 0.000 2.696 165 N HA 0.265 5.006 4.740 0.001 0.000 0.246 165 N C -0.946 174.547 175.510 -0.029 0.000 1.057 165 N CA -0.278 52.755 53.050 -0.027 0.000 0.867 165 N CB 0.499 38.978 38.487 -0.013 0.000 1.141 165 N HN 0.541 nan 8.380 nan 0.000 0.517 166 M N 1.738 121.312 119.600 -0.044 0.000 2.292 166 M HA 0.122 4.603 4.480 0.001 0.000 0.342 166 M C 0.900 177.170 176.300 -0.050 0.000 1.538 166 M CA 0.176 55.439 55.300 -0.062 0.000 1.163 166 M CB -0.404 32.145 32.600 -0.084 0.000 1.823 166 M HN 0.349 nan 8.290 nan 0.000 0.462 167 T N 2.425 116.951 114.554 -0.047 0.000 2.870 167 T HA 0.666 5.016 4.350 0.001 0.000 0.277 167 T C 0.708 175.271 174.700 -0.229 0.000 1.000 167 T CA -0.602 61.472 62.100 -0.044 0.000 0.982 167 T CB 0.656 69.587 68.868 0.104 0.000 1.249 167 T HN 0.743 nan 8.240 nan 0.000 0.589 168 L N 0.296 121.165 121.223 -0.590 0.000 3.678 168 L HA -0.133 4.207 4.340 0.001 0.000 0.425 168 L C -0.101 176.320 176.870 -0.749 0.000 1.240 168 L CA 0.008 54.285 54.840 -0.937 0.000 0.876 168 L CB -1.353 40.505 42.059 -0.335 0.000 1.766 168 L HN 0.498 nan 8.230 nan 0.000 0.917 169 L N -0.735 120.045 121.223 -0.738 0.000 2.260 169 L HA 0.305 4.645 4.340 0.001 0.000 0.289 169 L C 0.632 177.146 176.870 -0.594 0.000 1.057 169 L CA -0.128 54.459 54.840 -0.421 0.000 0.811 169 L CB 0.650 42.581 42.059 -0.213 0.000 1.184 169 L HN 0.059 nan 8.230 nan 0.000 0.429 170 F N 0.852 120.793 119.950 -0.015 0.000 2.581 170 F HA 0.155 4.685 4.527 0.004 0.000 0.278 170 F C 1.462 177.269 175.800 0.012 0.000 1.000 170 F CA -0.037 57.955 58.000 -0.014 0.000 1.230 170 F CB -0.109 38.852 39.000 -0.065 0.000 1.008 170 F HN 0.497 nan 8.300 nan 0.000 0.695 171 S N 0.008 115.859 115.700 0.253 0.000 2.652 171 S HA 0.140 4.611 4.470 0.001 0.000 0.270 171 S C 0.661 175.372 174.600 0.185 0.000 1.243 171 S CA -0.513 57.794 58.200 0.178 0.000 0.999 171 S CB 0.716 64.031 63.200 0.192 0.000 0.973 171 S HN 0.195 nan 8.310 nan 0.000 0.544 172 F N 1.549 121.514 119.950 0.025 0.000 2.259 172 F HA 0.131 4.658 4.527 0.000 0.000 0.298 172 F C 2.369 178.185 175.800 0.028 0.000 1.088 172 F CA 1.066 59.065 58.000 -0.001 0.000 1.358 172 F CB -0.991 37.985 39.000 -0.040 0.000 1.040 172 F HN 0.775 nan 8.300 nan 0.000 0.505 173 A N 0.159 123.032 122.820 0.087 0.000 1.883 173 A HA -0.263 4.057 4.320 0.001 0.000 0.217 173 A C 2.161 179.885 177.584 0.233 0.000 1.186 173 A CA 1.974 54.083 52.037 0.119 0.000 0.624 173 A CB -0.956 18.112 19.000 0.113 0.000 0.822 173 A HN 0.551 nan 8.150 nan 0.000 0.444 174 Q N -0.723 119.266 119.800 0.316 0.000 2.061 174 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 174 Q C 2.444 178.446 176.000 0.003 0.000 0.984 174 Q CA 1.604 57.550 55.803 0.239 0.000 0.846 174 Q CB -0.450 28.391 28.738 0.172 0.000 0.902 174 Q HN 0.697 nan 8.270 nan 0.000 0.421 175 A N 0.250 123.025 122.820 -0.075 0.000 1.908 175 A HA -0.167 4.153 4.320 0.001 0.000 0.218 175 A C 2.325 179.821 177.584 -0.148 0.000 1.181 175 A CA 1.562 53.538 52.037 -0.102 0.000 0.627 175 A CB -0.709 18.177 19.000 -0.189 0.000 0.818 175 A HN 0.228 nan 8.150 nan 0.000 0.445 176 V N -0.302 119.376 119.914 -0.394 0.000 2.270 176 V HA -0.209 3.911 4.120 0.001 0.000 0.245 176 V C 3.069 179.011 176.094 -0.254 0.000 1.043 176 V CA 1.874 63.928 62.300 -0.409 0.000 1.014 176 V CB -1.299 30.245 31.823 -0.466 0.000 0.645 176 V HN 0.614 nan 8.190 nan 0.000 0.447 177 A N -0.955 121.773 122.820 -0.154 0.000 1.940 177 A HA -0.284 4.037 4.320 0.001 0.000 0.219 177 A C 2.343 179.765 177.584 -0.270 0.000 1.176 177 A CA 2.363 54.288 52.037 -0.187 0.000 0.631 177 A CB -1.164 17.666 19.000 -0.283 0.000 0.814 177 A HN 0.604 nan 8.150 nan 0.000 0.446 178 C N -1.239 117.923 119.300 -0.230 0.000 2.440 178 C HA 0.095 4.556 4.460 0.001 0.000 0.278 178 C C 3.316 178.154 174.990 -0.254 0.000 1.295 178 C CA 0.657 59.553 59.018 -0.203 0.000 1.738 178 C CB -1.338 26.349 27.740 -0.089 0.000 1.987 178 C HN 0.714 nan 8.230 nan 0.000 0.492 179 A N 0.871 123.455 122.820 -0.395 0.000 1.877 179 A HA -0.203 4.118 4.320 0.001 0.000 0.216 179 A C 2.006 179.241 177.584 -0.582 0.000 1.186 179 A CA 1.686 53.253 52.037 -0.784 0.000 0.620 179 A CB -0.593 17.551 19.000 -1.426 0.000 0.822 179 A HN 0.720 nan 8.150 nan 0.000 0.443 180 E N -0.211 119.739 120.200 -0.417 0.000 2.204 180 E HA -0.035 4.316 4.350 0.001 0.000 0.194 180 E C 1.967 178.503 176.600 -0.107 0.000 0.989 180 E CA 0.716 57.028 56.400 -0.147 0.000 0.824 180 E CB -0.239 29.419 29.700 -0.069 0.000 0.756 180 E HN 0.612 nan 8.360 nan 0.000 0.477 181 A N 0.864 123.575 122.820 -0.182 0.000 2.206 181 A HA 0.165 4.485 4.320 0.001 0.000 0.211 181 A C 1.782 179.294 177.584 -0.120 0.000 1.158 181 A CA 0.747 52.679 52.037 -0.175 0.000 0.761 181 A CB -0.502 18.343 19.000 -0.258 0.000 0.801 181 A HN 0.305 nan 8.150 nan 0.000 0.473 182 G N -0.108 108.628 108.800 -0.106 0.000 2.273 182 G HA2 -0.149 3.811 3.960 0.001 0.000 0.280 182 G HA3 -0.149 3.811 3.960 0.001 0.000 0.280 182 G C 0.377 175.238 174.900 -0.066 0.000 1.047 182 G CA 0.525 45.590 45.100 -0.060 0.000 0.869 182 G HN 1.679 nan 8.290 nan 0.000 0.502 183 V N -2.996 116.865 119.914 -0.088 0.000 3.051 183 V HA 0.622 4.743 4.120 0.001 0.000 0.306 183 V C 1.593 177.651 176.094 -0.061 0.000 1.083 183 V CA 0.846 63.104 62.300 -0.070 0.000 1.104 183 V CB 0.744 32.519 31.823 -0.081 0.000 1.027 183 V HN 0.269 nan 8.190 nan 0.000 0.483 184 T N 2.660 117.173 114.554 -0.069 0.000 2.737 184 T HA 0.094 4.445 4.350 0.001 0.000 0.265 184 T C 0.430 175.072 174.700 -0.096 0.000 1.038 184 T CA 2.024 64.053 62.100 -0.118 0.000 1.144 184 T CB -0.300 68.461 68.868 -0.178 0.000 0.866 184 T HN 0.677 nan 8.240 nan 0.000 0.434 185 L N 0.410 121.588 121.223 -0.074 0.000 2.466 185 L HA 0.635 4.976 4.340 0.001 0.000 0.258 185 L C -1.892 174.960 176.870 -0.031 0.000 0.973 185 L CA -1.274 53.523 54.840 -0.071 0.000 0.826 185 L CB 1.970 43.937 42.059 -0.153 0.000 1.372 185 L HN 0.229 nan 8.230 nan 0.000 0.409 186 I N 0.503 121.070 120.570 -0.004 0.000 2.646 186 I HA 0.699 4.869 4.170 0.001 0.000 0.299 186 I C -0.645 175.465 176.117 -0.011 0.000 1.036 186 I CA -0.477 60.819 61.300 -0.006 0.000 1.074 186 I CB 2.345 40.354 38.000 0.015 0.000 1.258 186 I HN 0.600 nan 8.210 nan 0.000 0.430 187 S N 3.181 118.882 115.700 0.002 0.000 2.406 187 S HA 0.553 5.023 4.470 0.001 0.000 0.224 187 S C -2.774 171.867 174.600 0.069 0.000 1.426 187 S CA -1.399 56.828 58.200 0.045 0.000 1.179 187 S CB 0.393 63.652 63.200 0.097 0.000 1.042 187 S HN 0.496 nan 8.310 nan 0.000 0.479 188 P HA 0.238 nan 4.420 nan 0.000 0.271 188 P C -0.775 176.528 177.300 0.006 0.000 1.226 188 P CA -0.136 62.930 63.100 -0.056 0.000 0.765 188 P CB 0.049 31.714 31.700 -0.060 0.000 0.835 189 F N 2.859 122.547 119.950 -0.438 0.000 2.438 189 F HA 0.057 4.583 4.527 -0.000 0.000 0.356 189 F C 1.517 177.185 175.800 -0.221 0.000 1.099 189 F CA -0.210 57.581 58.000 -0.349 0.000 1.185 189 F CB 0.378 39.172 39.000 -0.344 0.000 1.115 189 F HN 0.116 nan 8.300 nan 0.000 0.526 190 V N 2.897 122.664 119.914 -0.244 0.000 2.490 190 V HA 0.018 4.139 4.120 0.001 0.000 0.238 190 V C 2.206 178.267 176.094 -0.055 0.000 1.056 190 V CA 1.618 63.813 62.300 -0.175 0.000 1.075 190 V CB -0.861 30.756 31.823 -0.343 0.000 0.746 190 V HN 0.925 nan 8.190 nan 0.000 0.479 191 G N 0.121 108.851 108.800 -0.117 0.000 2.432 191 G HA2 -0.211 3.749 3.960 0.001 0.000 0.219 191 G HA3 -0.211 3.749 3.960 0.001 0.000 0.219 191 G C 1.673 176.631 174.900 0.097 0.000 1.135 191 G CA 0.481 45.584 45.100 0.005 0.000 0.767 191 G HN 0.392 nan 8.290 nan 0.000 0.550 192 R N -0.320 120.289 120.500 0.181 0.000 2.189 192 R HA 0.144 4.484 4.340 0.001 0.000 0.223 192 R C 2.337 178.793 176.300 0.261 0.000 1.092 192 R CA 0.479 56.739 56.100 0.266 0.000 0.989 192 R CB -0.208 30.375 30.300 0.473 0.000 0.876 192 R HN 0.415 nan 8.270 nan 0.000 0.457 193 I N 0.336 121.073 120.570 0.278 0.000 2.406 193 I HA -0.215 3.955 4.170 0.001 0.000 0.249 193 I C 2.211 178.506 176.117 0.298 0.000 1.122 193 I CA 0.513 61.980 61.300 0.277 0.000 1.431 193 I CB -0.101 38.037 38.000 0.230 0.000 1.087 193 I HN 0.112 nan 8.210 nan 0.000 0.424 194 L N 1.060 122.376 121.223 0.155 0.000 2.027 194 L HA -0.213 4.128 4.340 0.001 0.000 0.206 194 L C 1.922 178.900 176.870 0.180 0.000 1.074 194 L CA 2.039 56.936 54.840 0.094 0.000 0.745 194 L CB -0.745 41.339 42.059 0.041 0.000 0.898 194 L HN 0.137 nan 8.230 nan 0.000 0.433 195 D N -1.010 119.486 120.400 0.161 0.000 2.116 195 D HA -0.288 4.352 4.640 0.001 0.000 0.193 195 D C 1.758 178.133 176.300 0.124 0.000 0.998 195 D CA 1.805 55.880 54.000 0.125 0.000 0.836 195 D CB -0.594 40.270 40.800 0.107 0.000 0.951 195 D HN 0.604 nan 8.370 nan 0.000 0.449 196 W N 0.839 122.141 121.300 0.004 0.000 2.355 196 W HA -0.194 4.465 4.660 -0.001 0.000 0.309 196 W C 2.361 178.834 176.519 -0.077 0.000 1.206 196 W CA 1.739 59.039 57.345 -0.076 0.000 1.284 196 W CB -0.455 28.909 29.460 -0.161 0.000 1.145 196 W HN 0.132 nan 8.180 nan 0.000 0.502 197 H N -1.358 117.890 119.070 0.296 0.000 2.423 197 H HA -0.130 4.428 4.556 0.003 0.000 0.297 197 H C 2.176 177.541 175.328 0.062 0.000 1.075 197 H CA 2.166 58.334 56.048 0.201 0.000 1.342 197 H CB -0.453 29.483 29.762 0.290 0.000 1.395 197 H HN 0.017 nan 8.280 nan 0.000 0.530 198 V N 0.207 120.226 119.914 0.175 0.000 2.379 198 V HA -0.201 3.920 4.120 0.001 0.000 0.245 198 V C 2.470 178.540 176.094 -0.040 0.000 1.044 198 V CA 1.639 64.002 62.300 0.105 0.000 1.036 198 V CB -0.776 31.111 31.823 0.107 0.000 0.664 198 V HN 0.564 nan 8.190 nan 0.000 0.453 199 A N -0.140 122.599 122.820 -0.134 0.000 1.929 199 A HA -0.120 4.200 4.320 0.001 0.000 0.216 199 A C 2.079 179.464 177.584 -0.332 0.000 1.176 199 A CA 1.626 53.536 52.037 -0.211 0.000 0.628 199 A CB -0.363 18.503 19.000 -0.223 0.000 0.816 199 A HN 0.600 nan 8.150 nan 0.000 0.444 200 N N -0.545 117.815 118.700 -0.568 0.000 2.420 200 N HA -0.016 4.725 4.740 0.001 0.000 0.185 200 N C 1.286 176.564 175.510 -0.387 0.000 1.033 200 N CA 1.299 53.956 53.050 -0.656 0.000 0.879 200 N CB -0.559 37.092 38.487 -1.393 0.000 1.071 200 N HN 0.593 nan 8.380 nan 0.000 0.437 201 T N 0.532 114.907 114.554 -0.297 0.000 2.698 201 T HA 0.032 4.383 4.350 0.001 0.000 0.295 201 T C 0.679 175.346 174.700 -0.054 0.000 1.007 201 T CA -0.188 61.867 62.100 -0.075 0.000 0.980 201 T CB 0.639 69.576 68.868 0.114 0.000 1.036 201 T HN 0.194 nan 8.240 nan 0.000 0.526 202 D N -1.589 118.798 120.400 -0.021 0.000 2.368 202 D HA 0.065 4.705 4.640 0.001 0.000 0.218 202 D C 0.286 176.565 176.300 -0.035 0.000 1.112 202 D CA -0.328 53.652 54.000 -0.033 0.000 0.834 202 D CB -0.020 40.760 40.800 -0.033 0.000 0.953 202 D HN 0.593 nan 8.370 nan 0.000 0.505 203 K N 1.560 121.943 120.400 -0.028 0.000 2.300 203 K HA 0.128 4.449 4.320 0.001 0.000 0.264 203 K C 0.454 177.011 176.600 -0.072 0.000 1.083 203 K CA -0.585 55.630 56.287 -0.121 0.000 0.958 203 K CB 0.640 32.986 32.500 -0.257 0.000 1.318 203 K HN -0.309 nan 8.250 nan 0.000 0.448 204 K N 0.898 121.271 120.400 -0.044 0.000 2.505 204 K HA 0.048 4.369 4.320 0.001 0.000 0.192 204 K C 0.140 176.772 176.600 0.052 0.000 1.025 204 K CA 0.047 56.352 56.287 0.030 0.000 1.086 204 K CB 0.446 32.953 32.500 0.011 0.000 0.840 204 K HN 0.314 nan 8.250 nan 0.000 0.514 205 S N -0.219 115.450 115.700 -0.052 0.000 2.541 205 S HA 0.650 5.120 4.470 0.001 0.000 0.271 205 S C -1.928 172.586 174.600 -0.143 0.000 1.133 205 S CA -0.679 57.524 58.200 0.006 0.000 0.876 205 S CB 0.810 63.998 63.200 -0.020 0.000 1.105 205 S HN 0.118 nan 8.310 nan 0.000 0.470 206 Y N 0.954 121.264 120.300 0.016 0.000 2.504 206 Y HA 0.409 4.958 4.550 -0.000 0.000 0.344 206 Y C -0.059 175.847 175.900 0.010 0.000 1.023 206 Y CA -0.946 57.160 58.100 0.010 0.000 1.020 206 Y CB 1.234 39.697 38.460 0.005 0.000 1.282 206 Y HN 0.509 nan 8.280 nan 0.000 0.454 207 E N 3.620 123.913 120.200 0.155 0.000 2.384 207 E HA 0.086 4.436 4.350 0.001 0.000 0.266 207 E C -1.804 174.855 176.600 0.099 0.000 1.012 207 E CA -1.577 54.878 56.400 0.092 0.000 0.901 207 E CB 0.795 30.531 29.700 0.060 0.000 0.967 207 E HN 0.410 nan 8.360 nan 0.000 0.435 208 P HA -0.243 nan 4.420 nan 0.000 0.222 208 P C 1.358 178.684 177.300 0.045 0.000 1.159 208 P CA 1.031 64.162 63.100 0.051 0.000 0.920 208 P CB 0.216 31.933 31.700 0.028 0.000 0.793 209 L N -0.991 120.255 121.223 0.038 0.000 2.275 209 L HA -0.098 4.242 4.340 0.001 0.000 0.215 209 L C 1.765 178.661 176.870 0.043 0.000 1.119 209 L CA 1.911 56.769 54.840 0.030 0.000 0.790 209 L CB -1.168 40.904 42.059 0.021 0.000 0.919 209 L HN 0.058 nan 8.230 nan 0.000 0.443 210 E N -0.934 119.315 120.200 0.081 0.000 2.452 210 E HA -0.004 4.347 4.350 0.001 0.000 0.197 210 E C 0.448 177.110 176.600 0.103 0.000 1.022 210 E CA -0.171 56.306 56.400 0.130 0.000 0.890 210 E CB 0.008 29.828 29.700 0.199 0.000 0.918 210 E HN 0.350 nan 8.360 nan 0.000 0.496 211 D N 2.153 122.565 120.400 0.020 0.000 2.520 211 D HA -0.060 4.580 4.640 0.001 0.000 0.243 211 D C -1.642 174.476 176.300 -0.302 0.000 1.160 211 D CA -1.300 52.579 54.000 -0.201 0.000 0.877 211 D CB 1.497 42.261 40.800 -0.059 0.000 1.150 211 D HN -0.122 nan 8.370 nan 0.000 0.494 212 P HA -0.120 nan 4.420 nan 0.000 0.216 212 P C 1.274 178.455 177.300 -0.199 0.000 1.153 212 P CA 1.454 64.273 63.100 -0.469 0.000 0.858 212 P CB 0.104 31.279 31.700 -0.875 0.000 0.789 213 G N -0.462 108.252 108.800 -0.144 0.000 2.421 213 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 213 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 213 G C 1.641 176.534 174.900 -0.012 0.000 1.171 213 G CA 0.670 45.752 45.100 -0.030 0.000 0.775 213 G HN 0.159 nan 8.290 nan 0.000 0.543 214 V N 0.710 120.617 119.914 -0.012 0.000 2.407 214 V HA -0.173 3.947 4.120 0.001 0.000 0.248 214 V C 2.789 178.892 176.094 0.014 0.000 1.055 214 V CA 2.216 64.530 62.300 0.024 0.000 1.049 214 V CB -0.369 31.470 31.823 0.026 0.000 0.662 214 V HN 0.367 nan 8.190 nan 0.000 0.455 215 K N -0.126 120.266 120.400 -0.013 0.000 2.097 215 K HA -0.102 4.218 4.320 0.001 0.000 0.205 215 K C 2.417 179.032 176.600 0.025 0.000 1.050 215 K CA 1.552 57.839 56.287 0.001 0.000 0.938 215 K CB -0.283 32.202 32.500 -0.026 0.000 0.718 215 K HN 0.384 nan 8.250 nan 0.000 0.442 216 S N 0.794 116.509 115.700 0.024 0.000 2.356 216 S HA -0.117 4.354 4.470 0.001 0.000 0.223 216 S C 2.110 176.761 174.600 0.085 0.000 1.032 216 S CA 1.254 59.492 58.200 0.064 0.000 1.005 216 S CB -0.200 63.041 63.200 0.069 0.000 0.867 216 S HN 0.038 nan 8.310 nan 0.000 0.449 217 V N 1.645 121.595 119.914 0.060 0.000 2.427 217 V HA -0.139 3.981 4.120 0.001 0.000 0.248 217 V C 2.480 178.637 176.094 0.105 0.000 1.051 217 V CA 1.893 64.230 62.300 0.063 0.000 1.048 217 V CB -1.281 30.571 31.823 0.048 0.000 0.666 217 V HN 0.495 nan 8.190 nan 0.000 0.456 218 T N -0.329 114.280 114.554 0.093 0.000 2.708 218 T HA -0.241 4.110 4.350 0.001 0.000 0.266 218 T C 1.966 176.780 174.700 0.190 0.000 1.037 218 T CA 1.881 64.053 62.100 0.120 0.000 1.146 218 T CB -0.181 68.729 68.868 0.070 0.000 0.865 218 T HN 0.439 nan 8.240 nan 0.000 0.435 219 K N 0.685 121.177 120.400 0.153 0.000 2.009 219 K HA -0.067 4.253 4.320 0.001 0.000 0.210 219 K C 2.266 179.059 176.600 0.321 0.000 1.049 219 K CA 1.377 57.773 56.287 0.182 0.000 0.929 219 K CB -0.351 32.201 32.500 0.087 0.000 0.714 219 K HN 0.298 nan 8.250 nan 0.000 0.440 220 I N 0.228 120.973 120.570 0.292 0.000 2.208 220 I HA -0.306 3.864 4.170 0.001 0.000 0.245 220 I C 2.361 178.561 176.117 0.138 0.000 1.097 220 I CA 1.388 62.824 61.300 0.227 0.000 1.363 220 I CB -0.409 37.582 38.000 -0.015 0.000 1.051 220 I HN 0.272 nan 8.210 nan 0.000 0.413 221 Y N 2.298 122.610 120.300 0.020 0.000 2.165 221 Y HA -0.287 4.263 4.550 0.001 0.000 0.286 221 Y C 2.413 178.415 175.900 0.169 0.000 1.155 221 Y CA 1.792 59.919 58.100 0.045 0.000 1.164 221 Y CB -0.330 38.156 38.460 0.044 0.000 0.978 221 Y HN 0.193 nan 8.280 nan 0.000 0.513 222 N N -0.709 118.127 118.700 0.226 0.000 2.188 222 N HA -0.228 4.512 4.740 0.001 0.000 0.184 222 N C 1.722 177.323 175.510 0.153 0.000 1.018 222 N CA 1.614 54.739 53.050 0.125 0.000 0.858 222 N CB -0.991 37.606 38.487 0.183 0.000 0.989 222 N HN 0.530 nan 8.380 nan 0.000 0.426 223 Y N 0.712 121.171 120.300 0.265 0.000 2.145 223 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 223 Y C 1.976 178.184 175.900 0.513 0.000 1.145 223 Y CA 1.522 59.902 58.100 0.467 0.000 1.148 223 Y CB -0.437 38.431 38.460 0.680 0.000 0.981 223 Y HN -0.047 nan 8.280 nan 0.000 0.507 224 Y N 0.807 121.290 120.300 0.304 0.000 2.097 224 Y HA -0.256 4.294 4.550 0.001 0.000 0.282 224 Y C 2.373 178.287 175.900 0.023 0.000 1.152 224 Y CA 1.680 59.919 58.100 0.230 0.000 1.136 224 Y CB -0.687 37.853 38.460 0.134 0.000 0.975 224 Y HN 0.048 nan 8.280 nan 0.000 0.498 225 K N 0.344 120.727 120.400 -0.028 0.000 2.025 225 K HA -0.163 4.158 4.320 0.001 0.000 0.207 225 K C 2.068 178.543 176.600 -0.209 0.000 1.049 225 K CA 1.184 57.365 56.287 -0.176 0.000 0.933 225 K CB -0.598 31.678 32.500 -0.373 0.000 0.714 225 K HN 0.281 nan 8.250 nan 0.000 0.438 226 K N 0.035 120.252 120.400 -0.305 0.000 2.152 226 K HA -0.096 4.225 4.320 0.001 0.000 0.206 226 K C 0.976 177.119 176.600 -0.762 0.000 1.048 226 K CA 1.241 57.190 56.287 -0.563 0.000 0.933 226 K CB -0.010 32.017 32.500 -0.788 0.000 0.721 226 K HN 0.060 nan 8.250 nan 0.000 0.447 227 F N 0.370 120.197 119.950 -0.206 0.000 2.647 227 F HA 0.222 4.749 4.527 0.001 0.000 0.300 227 F C 0.327 175.859 175.800 -0.447 0.000 1.106 227 F CA -0.469 57.340 58.000 -0.318 0.000 1.313 227 F CB 0.708 39.474 39.000 -0.390 0.000 1.007 227 F HN -0.159 nan 8.300 nan 0.000 0.536 228 S N -0.270 115.309 115.700 -0.202 0.000 3.641 228 S HA -0.265 4.206 4.470 0.001 0.000 0.346 228 S C -0.346 174.099 174.600 -0.258 0.000 1.074 228 S CA 0.164 58.244 58.200 -0.199 0.000 1.026 228 S CB -2.172 60.919 63.200 -0.182 0.000 0.908 228 S HN 0.364 nan 8.310 nan 0.000 0.479 229 Y N 1.106 121.360 120.300 -0.076 0.000 2.319 229 Y HA 0.312 4.863 4.550 0.002 0.000 0.328 229 Y C 1.423 177.272 175.900 -0.085 0.000 1.133 229 Y CA -0.557 57.457 58.100 -0.144 0.000 1.265 229 Y CB 0.558 38.799 38.460 -0.364 0.000 1.218 229 Y HN -0.041 nan 8.280 nan 0.000 0.508 230 K N 1.447 121.891 120.400 0.074 0.000 2.458 230 K HA 0.082 4.402 4.320 0.001 0.000 0.194 230 K C 0.124 176.761 176.600 0.062 0.000 1.024 230 K CA 0.151 56.468 56.287 0.051 0.000 1.108 230 K CB -0.170 32.337 32.500 0.012 0.000 0.846 230 K HN 0.633 nan 8.250 nan 0.000 0.518 231 T N 1.943 116.543 114.554 0.077 0.000 2.916 231 T HA 0.184 4.534 4.350 0.001 0.000 0.303 231 T C 0.746 175.571 174.700 0.209 0.000 1.025 231 T CA -0.052 62.109 62.100 0.102 0.000 1.142 231 T CB 0.735 69.660 68.868 0.095 0.000 0.947 231 T HN 0.015 nan 8.240 nan 0.000 0.544 232 I N 3.285 123.904 120.570 0.082 0.000 2.416 232 I HA 0.164 4.335 4.170 0.001 0.000 0.288 232 I C 0.070 176.229 176.117 0.070 0.000 1.051 232 I CA -0.540 60.782 61.300 0.038 0.000 1.375 232 I CB 0.945 38.811 38.000 -0.223 0.000 1.407 232 I HN 0.248 nan 8.210 nan 0.000 0.516 233 V N 7.908 127.905 119.914 0.138 0.000 2.385 233 V HA 0.279 4.400 4.120 0.001 0.000 0.269 233 V C 0.058 176.230 176.094 0.130 0.000 1.043 233 V CA -0.379 61.972 62.300 0.086 0.000 0.906 233 V CB 1.101 33.001 31.823 0.129 0.000 0.995 233 V HN 0.700 nan 8.190 nan 0.000 0.467 234 M N 5.245 124.891 119.600 0.076 0.000 2.022 234 M HA 0.621 5.102 4.480 0.001 0.000 0.298 234 M C 0.416 176.778 176.300 0.104 0.000 0.909 234 M CA -0.315 55.065 55.300 0.133 0.000 0.914 234 M CB 0.917 33.571 32.600 0.090 0.000 1.486 234 M HN 0.728 nan 8.290 nan 0.000 0.415 235 G N 3.221 112.112 108.800 0.151 0.000 2.491 235 G HA2 0.528 4.488 3.960 0.001 0.000 0.238 235 G HA3 0.528 4.488 3.960 0.001 0.000 0.238 235 G C -0.661 174.261 174.900 0.037 0.000 1.277 235 G CA 0.088 45.258 45.100 0.116 0.000 0.851 235 G HN 0.935 nan 8.290 nan 0.000 0.573 236 A N 0.803 123.401 122.820 -0.371 0.000 2.569 236 A HA 0.823 5.144 4.320 0.001 0.000 0.290 236 A C 0.321 177.275 177.584 -1.051 0.000 1.136 236 A CA 0.023 51.740 52.037 -0.533 0.000 0.710 236 A CB 0.778 19.556 19.000 -0.369 0.000 1.303 236 A HN 1.943 nan 8.150 nan 0.000 0.413 237 S N -0.813 114.389 115.700 -0.830 0.000 3.442 237 S HA -0.128 4.343 4.470 0.001 0.000 0.444 237 S C -0.838 173.359 174.600 -0.671 0.000 0.738 237 S CA 0.918 58.702 58.200 -0.693 0.000 1.342 237 S CB -1.345 61.299 63.200 -0.927 0.000 1.270 237 S HN 0.765 nan 8.310 nan 0.000 0.695 238 F N 2.627 122.505 119.950 -0.120 0.000 2.522 238 F HA 0.578 5.106 4.527 0.002 0.000 0.324 238 F C 1.443 177.221 175.800 -0.037 0.000 1.077 238 F CA -1.089 56.872 58.000 -0.065 0.000 0.944 238 F CB 1.107 40.069 39.000 -0.063 0.000 1.175 238 F HN 0.235 nan 8.300 nan 0.000 0.468 239 R N 0.884 121.487 120.500 0.173 0.000 2.206 239 R HA 0.178 4.519 4.340 0.001 0.000 0.198 239 R C -0.428 175.929 176.300 0.096 0.000 0.986 239 R CA 0.333 56.496 56.100 0.105 0.000 1.029 239 R CB -0.330 30.021 30.300 0.085 0.000 0.966 239 R HN 0.869 nan 8.270 nan 0.000 0.487 240 N N -2.286 116.482 118.700 0.113 0.000 2.934 240 N HA 0.015 4.756 4.740 0.001 0.000 0.253 240 N C 0.262 175.780 175.510 0.013 0.000 1.466 240 N CA -0.368 52.716 53.050 0.056 0.000 0.858 240 N CB 0.595 39.113 38.487 0.051 0.000 1.459 240 N HN -0.189 nan 8.380 nan 0.000 0.532 241 T N -4.585 109.950 114.554 -0.031 0.000 3.067 241 T HA 0.175 4.525 4.350 0.001 0.000 0.261 241 T C 1.674 176.330 174.700 -0.074 0.000 1.110 241 T CA 0.789 62.834 62.100 -0.091 0.000 1.113 241 T CB -0.852 67.967 68.868 -0.081 0.000 0.917 241 T HN 0.646 nan 8.240 nan 0.000 0.499 242 G N 1.683 110.469 108.800 -0.022 0.000 2.418 242 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 242 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 242 G C 1.470 176.368 174.900 -0.003 0.000 1.158 242 G CA 0.612 45.707 45.100 -0.007 0.000 0.771 242 G HN 0.601 nan 8.290 nan 0.000 0.545 243 E N 0.042 120.261 120.200 0.032 0.000 2.077 243 E HA -0.074 4.277 4.350 0.001 0.000 0.193 243 E C 2.487 179.094 176.600 0.012 0.000 0.989 243 E CA 0.627 57.083 56.400 0.094 0.000 0.800 243 E CB -0.147 29.711 29.700 0.263 0.000 0.746 243 E HN 0.497 nan 8.360 nan 0.000 0.452 244 I N 1.186 121.633 120.570 -0.205 0.000 2.179 244 I HA -0.288 3.882 4.170 0.001 0.000 0.242 244 I C 2.239 178.241 176.117 -0.192 0.000 1.088 244 I CA 1.285 62.334 61.300 -0.419 0.000 1.357 244 I CB -0.212 37.443 38.000 -0.575 0.000 1.051 244 I HN 0.008 nan 8.210 nan 0.000 0.409 245 K N 0.939 121.264 120.400 -0.124 0.000 2.147 245 K HA -0.082 4.239 4.320 0.001 0.000 0.205 245 K C 2.043 178.608 176.600 -0.059 0.000 1.049 245 K CA 1.352 57.594 56.287 -0.073 0.000 0.936 245 K CB -0.229 32.241 32.500 -0.050 0.000 0.722 245 K HN 0.299 nan 8.250 nan 0.000 0.446 246 A N 0.640 123.435 122.820 -0.043 0.000 2.209 246 A HA -0.001 4.320 4.320 0.001 0.000 0.212 246 A C 1.537 179.098 177.584 -0.039 0.000 1.158 246 A CA 0.857 52.876 52.037 -0.030 0.000 0.742 246 A CB -0.191 18.808 19.000 -0.001 0.000 0.790 246 A HN 0.184 nan 8.150 nan 0.000 0.472 247 L N -0.948 120.246 121.223 -0.048 0.000 2.906 247 L HA 0.295 4.635 4.340 0.001 0.000 0.255 247 L C 0.993 177.804 176.870 -0.099 0.000 1.166 247 L CA -0.337 54.467 54.840 -0.061 0.000 0.977 247 L CB 0.170 42.238 42.059 0.015 0.000 1.313 247 L HN 0.305 nan 8.230 nan 0.000 0.549 248 A N 0.353 123.120 122.820 -0.088 0.000 2.567 248 A HA 0.384 4.705 4.320 0.001 0.000 0.240 248 A C 1.373 178.889 177.584 -0.114 0.000 1.053 248 A CA 1.158 53.162 52.037 -0.055 0.000 0.755 248 A CB -0.167 18.814 19.000 -0.032 0.000 0.978 248 A HN 0.626 nan 8.150 nan 0.000 0.507 249 G N 0.481 109.255 108.800 -0.043 0.000 2.253 249 G HA2 -0.197 3.764 3.960 0.001 0.000 0.209 249 G HA3 -0.197 3.764 3.960 0.001 0.000 0.209 249 G C 0.685 175.478 174.900 -0.179 0.000 0.997 249 G CA 0.094 45.142 45.100 -0.086 0.000 0.640 249 G HN 1.485 nan 8.290 nan 0.000 0.496 250 C N 1.873 121.033 119.300 -0.234 0.000 2.703 250 C HA 0.434 4.895 4.460 0.001 0.000 0.411 250 C C 2.116 177.139 174.990 0.055 0.000 1.290 250 C CA 0.593 59.467 59.018 -0.240 0.000 2.054 250 C CB -0.048 27.628 27.740 -0.108 0.000 2.732 250 C HN 0.528 nan 8.230 nan 0.000 0.650 251 D N 1.593 122.147 120.400 0.257 0.000 2.127 251 D HA -0.073 4.568 4.640 0.001 0.000 0.190 251 D C 0.150 176.696 176.300 0.410 0.000 1.000 251 D CA 1.947 56.188 54.000 0.402 0.000 0.839 251 D CB -0.119 41.000 40.800 0.532 0.000 0.955 251 D HN 0.492 nan 8.370 nan 0.000 0.446 252 F N -1.276 118.719 119.950 0.076 0.000 2.613 252 F HA 0.533 5.061 4.527 0.001 0.000 0.314 252 F C -0.431 175.408 175.800 0.065 0.000 1.075 252 F CA -0.922 57.113 58.000 0.060 0.000 0.945 252 F CB 1.736 40.773 39.000 0.061 0.000 1.310 252 F HN -0.301 nan 8.300 nan 0.000 0.467 253 L N 1.677 123.036 121.223 0.226 0.000 2.541 253 L HA 0.333 4.673 4.340 0.001 0.000 0.266 253 L C -0.596 176.379 176.870 0.175 0.000 0.966 253 L CA -0.444 54.513 54.840 0.196 0.000 0.871 253 L CB 2.253 44.342 42.059 0.050 0.000 1.232 253 L HN 0.597 nan 8.230 nan 0.000 0.408 254 T N 4.715 119.408 114.554 0.233 0.000 2.743 254 T HA 0.679 5.030 4.350 0.001 0.000 0.293 254 T C -0.351 174.463 174.700 0.190 0.000 0.945 254 T CA -0.049 62.148 62.100 0.162 0.000 1.030 254 T CB -0.017 68.921 68.868 0.117 0.000 0.912 254 T HN 0.337 nan 8.240 nan 0.000 0.483 255 I N 3.968 124.583 120.570 0.074 0.000 2.603 255 I HA 0.390 4.560 4.170 0.001 0.000 0.300 255 I C 0.774 176.882 176.117 -0.014 0.000 1.017 255 I CA -1.138 60.180 61.300 0.029 0.000 1.098 255 I CB 2.335 40.259 38.000 -0.126 0.000 1.279 255 I HN 0.674 nan 8.210 nan 0.000 0.437 256 S N 3.859 119.556 115.700 -0.005 0.000 2.584 256 S HA 0.242 4.713 4.470 0.001 0.000 0.270 256 S C -2.046 172.495 174.600 -0.098 0.000 1.346 256 S CA -0.827 57.358 58.200 -0.025 0.000 1.018 256 S CB 0.833 64.032 63.200 -0.000 0.000 0.899 256 S HN 0.402 nan 8.310 nan 0.000 0.542 257 P HA -0.081 nan 4.420 nan 0.000 0.217 257 P C 1.478 178.710 177.300 -0.113 0.000 1.150 257 P CA 1.120 64.174 63.100 -0.076 0.000 0.832 257 P CB 0.054 31.822 31.700 0.113 0.000 0.787 258 K N 0.117 120.494 120.400 -0.038 0.000 2.009 258 K HA -0.146 4.174 4.320 0.001 0.000 0.210 258 K C 1.922 178.481 176.600 -0.067 0.000 1.049 258 K CA 1.472 57.746 56.287 -0.021 0.000 0.929 258 K CB -0.654 31.847 32.500 0.002 0.000 0.714 258 K HN 0.083 nan 8.250 nan 0.000 0.440 259 L N 0.859 122.025 121.223 -0.095 0.000 2.156 259 L HA -0.113 4.228 4.340 0.001 0.000 0.208 259 L C 2.396 179.147 176.870 -0.198 0.000 1.095 259 L CA 0.495 55.266 54.840 -0.115 0.000 0.770 259 L CB -0.299 41.701 42.059 -0.099 0.000 0.914 259 L HN 0.225 nan 8.230 nan 0.000 0.439 260 L N -0.144 120.876 121.223 -0.339 0.000 2.012 260 L HA -0.165 4.176 4.340 0.001 0.000 0.210 260 L C 2.686 179.295 176.870 -0.436 0.000 1.073 260 L CA 1.546 56.054 54.840 -0.553 0.000 0.748 260 L CB -1.126 40.249 42.059 -1.139 0.000 0.891 260 L HN 0.320 nan 8.230 nan 0.000 0.431 261 G N -0.601 108.005 108.800 -0.323 0.000 2.442 261 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 261 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 261 G C 1.427 176.345 174.900 0.031 0.000 1.141 261 G CA 0.639 45.777 45.100 0.063 0.000 0.763 261 G HN 0.440 nan 8.290 nan 0.000 0.554 262 E N 0.002 120.185 120.200 -0.030 0.000 2.107 262 E HA 0.025 4.375 4.350 0.001 0.000 0.191 262 E C 2.508 179.092 176.600 -0.026 0.000 0.982 262 E CA 0.324 56.712 56.400 -0.019 0.000 0.809 262 E CB -0.158 29.524 29.700 -0.031 0.000 0.756 262 E HN 0.390 nan 8.360 nan 0.000 0.459 263 L N 0.585 121.773 121.223 -0.058 0.000 2.275 263 L HA -0.126 4.215 4.340 0.001 0.000 0.215 263 L C 2.324 179.185 176.870 -0.015 0.000 1.119 263 L CA 0.214 55.021 54.840 -0.054 0.000 0.790 263 L CB -0.117 41.884 42.059 -0.096 0.000 0.919 263 L HN 0.159 nan 8.230 nan 0.000 0.443 264 L N -0.741 120.494 121.223 0.020 0.000 2.341 264 L HA -0.076 4.264 4.340 0.001 0.000 0.214 264 L C 2.349 179.246 176.870 0.045 0.000 1.115 264 L CA 1.435 56.314 54.840 0.065 0.000 0.820 264 L CB -0.267 41.894 42.059 0.170 0.000 0.944 264 L HN 0.199 nan 8.230 nan 0.000 0.452 265 Q N -0.369 119.452 119.800 0.035 0.000 2.062 265 Q HA -0.057 4.283 4.340 0.001 0.000 0.196 265 Q C 0.236 176.244 176.000 0.013 0.000 0.967 265 Q CA 1.059 56.877 55.803 0.025 0.000 0.832 265 Q CB -0.128 28.624 28.738 0.024 0.000 0.899 265 Q HN 0.606 nan 8.270 nan 0.000 0.442 266 D N 0.489 120.893 120.400 0.006 0.000 2.312 266 D HA 0.015 4.656 4.640 0.001 0.000 0.248 266 D C -0.338 175.963 176.300 0.001 0.000 1.086 266 D CA -0.343 53.659 54.000 0.002 0.000 0.948 266 D CB 0.748 41.546 40.800 -0.002 0.000 1.162 266 D HN 0.123 nan 8.370 nan 0.000 0.446 267 N N -0.750 117.952 118.700 0.002 0.000 2.466 267 N HA 0.339 5.080 4.740 0.001 0.000 0.272 267 N C -0.302 175.212 175.510 0.006 0.000 1.455 267 N CA -0.669 52.383 53.050 0.003 0.000 0.875 267 N CB 0.809 39.297 38.487 0.003 0.000 1.372 267 N HN 0.519 nan 8.380 nan 0.000 0.492 268 A N 0.621 123.444 122.820 0.005 0.000 2.386 268 A HA 0.378 4.698 4.320 0.001 0.000 0.246 268 A C 0.470 178.063 177.584 0.015 0.000 1.089 268 A CA -0.273 51.769 52.037 0.008 0.000 0.790 268 A CB 0.250 19.253 19.000 0.004 0.000 1.042 268 A HN 0.330 nan 8.150 nan 0.000 0.497 269 K N 0.070 120.480 120.400 0.018 0.000 2.379 269 K HA 0.326 4.646 4.320 0.001 0.000 0.284 269 K C -0.939 175.682 176.600 0.036 0.000 1.044 269 K CA 0.104 56.409 56.287 0.030 0.000 0.974 269 K CB 0.146 32.661 32.500 0.024 0.000 0.962 269 K HN 0.473 nan 8.250 nan 0.000 0.474 270 L N 6.000 127.266 121.223 0.072 0.000 2.282 270 L HA 0.442 4.783 4.340 0.001 0.000 0.288 270 L C -1.298 175.622 176.870 0.084 0.000 1.033 270 L CA -0.490 54.403 54.840 0.087 0.000 0.807 270 L CB 1.537 43.683 42.059 0.146 0.000 1.209 270 L HN 0.472 nan 8.230 nan 0.000 0.423 271 V N 6.901 126.793 119.914 -0.037 0.000 2.435 271 V HA 0.497 4.618 4.120 0.001 0.000 0.290 271 V C -2.035 173.848 176.094 -0.352 0.000 1.030 271 V CA -1.586 60.614 62.300 -0.166 0.000 0.881 271 V CB 1.372 33.128 31.823 -0.111 0.000 0.983 271 V HN 0.742 nan 8.190 nan 0.000 0.445 272 P HA 0.215 nan 4.420 nan 0.000 0.269 272 P C 0.292 177.378 177.300 -0.356 0.000 1.209 272 P CA 0.079 62.717 63.100 -0.771 0.000 0.776 272 P CB 1.051 32.125 31.700 -1.043 0.000 0.876 273 V N 1.679 121.441 119.914 -0.253 0.000 3.250 273 V HA 0.137 4.257 4.120 0.001 0.000 0.240 273 V C 0.720 176.738 176.094 -0.127 0.000 1.275 273 V CA 0.515 62.722 62.300 -0.156 0.000 1.206 273 V CB -0.212 31.540 31.823 -0.118 0.000 0.976 273 V HN 0.341 nan 8.190 nan 0.000 0.467 274 L N 1.470 122.584 121.223 -0.181 0.000 2.322 274 L HA 0.758 5.099 4.340 0.001 0.000 0.279 274 L C -0.160 176.672 176.870 -0.064 0.000 1.036 274 L CA 0.055 54.777 54.840 -0.196 0.000 0.807 274 L CB 1.711 43.381 42.059 -0.648 0.000 1.226 274 L HN 0.397 nan 8.230 nan 0.000 0.433 275 S N 0.483 116.308 115.700 0.208 0.000 2.587 275 S HA 0.516 4.987 4.470 0.001 0.000 0.269 275 S C 0.143 174.916 174.600 0.288 0.000 1.154 275 S CA -0.162 58.183 58.200 0.241 0.000 0.824 275 S CB 1.475 64.728 63.200 0.088 0.000 1.118 275 S HN 0.660 nan 8.310 nan 0.000 0.462 276 A N 1.176 124.104 122.820 0.179 0.000 2.015 276 A HA 0.051 4.372 4.320 0.001 0.000 0.219 276 A C 1.869 179.467 177.584 0.024 0.000 1.163 276 A CA 1.419 53.491 52.037 0.059 0.000 0.646 276 A CB -0.692 18.330 19.000 0.036 0.000 0.806 276 A HN 0.816 nan 8.150 nan 0.000 0.448 277 K N -0.456 119.969 120.400 0.041 0.000 2.076 277 K HA 0.105 4.426 4.320 0.001 0.000 0.204 277 K C 2.299 178.909 176.600 0.017 0.000 1.051 277 K CA 0.911 57.208 56.287 0.017 0.000 0.949 277 K CB -0.216 32.294 32.500 0.017 0.000 0.726 277 K HN 0.396 nan 8.250 nan 0.000 0.443 278 A N 1.535 124.381 122.820 0.044 0.000 1.929 278 A HA -0.036 4.284 4.320 0.001 0.000 0.216 278 A C 2.357 179.968 177.584 0.045 0.000 1.176 278 A CA 1.606 53.669 52.037 0.044 0.000 0.628 278 A CB -0.603 18.432 19.000 0.059 0.000 0.816 278 A HN 0.296 nan 8.150 nan 0.000 0.444 279 A N -0.830 122.028 122.820 0.063 0.000 1.972 279 A HA -0.212 4.108 4.320 0.001 0.000 0.219 279 A C 2.067 179.612 177.584 -0.065 0.000 1.169 279 A CA 1.641 53.688 52.037 0.017 0.000 0.635 279 A CB -0.501 18.468 19.000 -0.051 0.000 0.810 279 A HN 0.631 nan 8.150 nan 0.000 0.446 280 Q N -1.294 118.463 119.800 -0.072 0.000 2.369 280 Q HA 0.057 4.397 4.340 0.001 0.000 0.206 280 Q C 1.904 177.859 176.000 -0.076 0.000 0.963 280 Q CA 0.833 56.571 55.803 -0.109 0.000 0.894 280 Q CB -0.143 28.543 28.738 -0.086 0.000 0.965 280 Q HN 0.697 nan 8.270 nan 0.000 0.475 281 A N 0.384 123.183 122.820 -0.036 0.000 2.220 281 A HA 0.083 4.404 4.320 0.001 0.000 0.211 281 A C 0.960 178.542 177.584 -0.004 0.000 1.176 281 A CA -0.040 51.987 52.037 -0.017 0.000 0.834 281 A CB 0.220 19.218 19.000 -0.003 0.000 0.868 281 A HN 0.301 nan 8.150 nan 0.000 0.488 282 S N 1.002 116.701 115.700 -0.001 0.000 2.584 282 S HA 0.216 4.686 4.470 0.001 0.000 0.270 282 S C 0.251 174.869 174.600 0.030 0.000 1.346 282 S CA 0.219 58.434 58.200 0.025 0.000 1.018 282 S CB 0.772 64.001 63.200 0.048 0.000 0.899 282 S HN 0.426 nan 8.310 nan 0.000 0.542 283 D N 0.764 121.197 120.400 0.054 0.000 2.413 283 D HA 0.113 4.753 4.640 0.001 0.000 0.237 283 D C 0.132 176.509 176.300 0.128 0.000 1.171 283 D CA -0.333 53.711 54.000 0.074 0.000 0.839 283 D CB -0.737 40.098 40.800 0.059 0.000 0.950 283 D HN 0.511 nan 8.370 nan 0.000 0.499 284 L N 0.373 121.702 121.223 0.178 0.000 2.380 284 L HA 0.274 4.615 4.340 0.001 0.000 0.273 284 L C 0.741 177.906 176.870 0.492 0.000 1.138 284 L CA -0.119 54.920 54.840 0.331 0.000 0.832 284 L CB 0.660 43.005 42.059 0.476 0.000 1.124 284 L HN -0.070 nan 8.230 nan 0.000 0.454 285 E N 2.456 122.929 120.200 0.455 0.000 2.179 285 E HA 0.266 4.617 4.350 0.001 0.000 0.275 285 E C -0.774 175.978 176.600 0.253 0.000 0.945 285 E CA -0.939 55.688 56.400 0.379 0.000 0.792 285 E CB 2.221 32.052 29.700 0.218 0.000 1.125 285 E HN 0.338 nan 8.360 nan 0.000 0.397 286 K N 3.445 123.686 120.400 -0.265 0.000 2.382 286 K HA 0.222 4.542 4.320 0.001 0.000 0.275 286 K C -0.364 176.225 176.600 -0.020 0.000 1.009 286 K CA 0.075 56.020 56.287 -0.569 0.000 0.970 286 K CB 0.331 32.230 32.500 -1.002 0.000 0.934 286 K HN 0.514 nan 8.250 nan 0.000 0.479 287 I N -0.050 120.613 120.570 0.155 0.000 2.894 287 I HA 0.375 4.545 4.170 0.001 0.000 0.302 287 I C -1.144 175.084 176.117 0.185 0.000 1.188 287 I CA -1.025 60.375 61.300 0.166 0.000 1.014 287 I CB 2.056 40.164 38.000 0.181 0.000 1.242 287 I HN 0.610 nan 8.210 nan 0.000 0.430 288 H N 5.533 124.653 119.070 0.083 0.000 2.495 288 H HA 0.657 5.214 4.556 0.001 0.000 0.348 288 H C -2.039 173.345 175.328 0.093 0.000 1.113 288 H CA -0.816 55.281 56.048 0.081 0.000 1.195 288 H CB 2.241 32.041 29.762 0.064 0.000 1.521 288 H HN 0.664 nan 8.280 nan 0.000 0.509 289 L N 5.177 126.047 121.223 -0.589 0.000 2.376 289 L HA 0.192 4.533 4.340 0.001 0.000 0.275 289 L C -0.375 176.286 176.870 -0.348 0.000 0.987 289 L CA -0.993 53.662 54.840 -0.308 0.000 0.828 289 L CB 1.836 43.888 42.059 -0.011 0.000 1.249 289 L HN 0.711 nan 8.230 nan 0.000 0.409 290 D N 0.671 120.961 120.400 -0.184 0.000 2.511 290 D HA 0.069 4.709 4.640 0.001 0.000 0.276 290 D C 0.790 176.911 176.300 -0.300 0.000 1.220 290 D CA -0.633 53.334 54.000 -0.055 0.000 1.077 290 D CB 0.761 41.594 40.800 0.055 0.000 1.126 290 D HN 0.537 nan 8.370 nan 0.000 0.583 291 E N -0.311 119.563 120.200 -0.543 0.000 2.058 291 E HA -0.246 4.105 4.350 0.001 0.000 0.194 291 E C 1.611 177.918 176.600 -0.489 0.000 0.997 291 E CA 1.313 57.035 56.400 -1.130 0.000 0.801 291 E CB 0.073 29.224 29.700 -0.914 0.000 0.746 291 E HN 0.365 nan 8.360 nan 0.000 0.450 292 K N 0.131 120.387 120.400 -0.239 0.000 2.001 292 K HA -0.141 4.180 4.320 0.001 0.000 0.214 292 K C 2.405 178.991 176.600 -0.024 0.000 1.050 292 K CA 1.832 58.058 56.287 -0.101 0.000 0.934 292 K CB -0.246 32.219 32.500 -0.058 0.000 0.718 292 K HN 0.006 nan 8.250 nan 0.000 0.443 293 S N 1.014 116.711 115.700 -0.006 0.000 2.368 293 S HA -0.167 4.304 4.470 0.001 0.000 0.225 293 S C 1.692 176.347 174.600 0.091 0.000 1.030 293 S CA 1.341 59.588 58.200 0.078 0.000 0.999 293 S CB -0.429 62.808 63.200 0.062 0.000 0.844 293 S HN 0.310 nan 8.310 nan 0.000 0.459 294 F N 3.313 123.192 119.950 -0.119 0.000 2.046 294 F HA -0.164 4.363 4.527 0.000 0.000 0.297 294 F C 2.263 178.044 175.800 -0.032 0.000 1.123 294 F CA 1.528 59.471 58.000 -0.096 0.000 1.199 294 F CB -0.474 38.392 39.000 -0.223 0.000 0.972 294 F HN -0.007 nan 8.300 nan 0.000 0.474 295 R N -0.289 119.953 120.500 -0.429 0.000 2.127 295 R HA -0.239 4.102 4.340 0.001 0.000 0.238 295 R C 2.357 178.517 176.300 -0.233 0.000 1.134 295 R CA 1.642 57.487 56.100 -0.426 0.000 0.975 295 R CB -1.233 28.983 30.300 -0.139 0.000 0.865 295 R HN 0.636 nan 8.270 nan 0.000 0.447 296 W N 1.574 122.745 121.300 -0.216 0.000 2.408 296 W HA -0.144 4.517 4.660 0.002 0.000 0.311 296 W C 1.687 178.121 176.519 -0.140 0.000 1.190 296 W CA 0.659 57.919 57.345 -0.142 0.000 1.321 296 W CB -0.355 29.047 29.460 -0.096 0.000 1.143 296 W HN 0.053 nan 8.180 nan 0.000 0.501 297 L N 1.308 122.401 121.223 -0.215 0.000 2.127 297 L HA -0.238 4.102 4.340 0.001 0.000 0.211 297 L C 2.647 179.322 176.870 -0.325 0.000 1.089 297 L CA 2.743 57.442 54.840 -0.235 0.000 0.757 297 L CB -1.479 40.587 42.059 0.012 0.000 0.899 297 L HN 0.119 nan 8.230 nan 0.000 0.434 298 H N -0.821 117.952 119.070 -0.496 0.000 2.357 298 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 298 H C 2.173 177.247 175.328 -0.425 0.000 1.082 298 H CA 1.983 57.747 56.048 -0.473 0.000 1.342 298 H CB -0.185 29.130 29.762 -0.745 0.000 1.389 298 H HN 0.416 nan 8.280 nan 0.000 0.511 299 N N 0.245 118.641 118.700 -0.507 0.000 2.289 299 N HA -0.145 4.595 4.740 0.001 0.000 0.184 299 N C 1.097 176.249 175.510 -0.596 0.000 1.016 299 N CA 0.863 53.598 53.050 -0.524 0.000 0.872 299 N CB 0.054 38.275 38.487 -0.443 0.000 0.973 299 N HN 0.477 nan 8.380 nan 0.000 0.433 300 E N 0.457 120.237 120.200 -0.700 0.000 2.409 300 E HA -0.102 4.248 4.350 0.001 0.000 0.198 300 E C -0.179 176.186 176.600 -0.391 0.000 1.024 300 E CA 0.487 56.546 56.400 -0.568 0.000 0.861 300 E CB -0.156 29.214 29.700 -0.549 0.000 0.788 300 E HN 0.303 nan 8.360 nan 0.000 0.521 301 D N 0.903 121.044 120.400 -0.433 0.000 2.485 301 D HA 0.012 4.653 4.640 0.001 0.000 0.229 301 D C 0.977 176.979 176.300 -0.496 0.000 1.101 301 D CA -0.156 53.604 54.000 -0.400 0.000 0.906 301 D CB 0.755 41.346 40.800 -0.349 0.000 1.019 301 D HN -0.035 nan 8.370 nan 0.000 0.516 302 Q N 3.984 123.514 119.800 -0.451 0.000 2.077 302 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 302 Q C 1.788 177.355 176.000 -0.722 0.000 0.989 302 Q CA 1.304 56.837 55.803 -0.451 0.000 0.853 302 Q CB 0.016 28.597 28.738 -0.262 0.000 0.907 302 Q HN 0.495 nan 8.270 nan 0.000 0.418 303 M N 0.409 119.269 119.600 -1.234 0.000 2.082 303 M HA -0.201 4.279 4.480 0.001 0.000 0.258 303 M C 2.008 177.737 176.300 -0.952 0.000 1.069 303 M CA 2.320 56.550 55.300 -1.784 0.000 1.102 303 M CB -0.982 30.603 32.600 -1.692 0.000 1.336 303 M HN 0.354 nan 8.290 nan 0.000 0.404 304 A N -0.388 122.051 122.820 -0.635 0.000 1.902 304 A HA -0.090 4.231 4.320 0.001 0.000 0.217 304 A C 2.253 179.607 177.584 -0.383 0.000 1.181 304 A CA 1.925 53.725 52.037 -0.395 0.000 0.623 304 A CB -1.114 17.745 19.000 -0.235 0.000 0.818 304 A HN 0.419 nan 8.150 nan 0.000 0.443 305 V N 0.418 120.029 119.914 -0.504 0.000 2.295 305 V HA -0.281 3.839 4.120 0.001 0.000 0.246 305 V C 2.432 178.413 176.094 -0.188 0.000 1.049 305 V CA 2.372 64.488 62.300 -0.306 0.000 1.024 305 V CB -0.839 30.793 31.823 -0.320 0.000 0.648 305 V HN 0.665 nan 8.190 nan 0.000 0.447 306 E N -0.534 119.505 120.200 -0.268 0.000 2.107 306 E HA -0.148 4.202 4.350 0.001 0.000 0.191 306 E C 2.244 178.708 176.600 -0.228 0.000 0.982 306 E CA 0.627 56.926 56.400 -0.167 0.000 0.809 306 E CB -0.107 29.569 29.700 -0.041 0.000 0.756 306 E HN 0.392 nan 8.360 nan 0.000 0.459 307 K N 0.897 121.010 120.400 -0.479 0.000 2.116 307 K HA -0.060 4.260 4.320 0.001 0.000 0.203 307 K C 2.228 178.482 176.600 -0.576 0.000 1.052 307 K CA 0.391 56.245 56.287 -0.720 0.000 0.952 307 K CB -0.410 31.174 32.500 -1.525 0.000 0.729 307 K HN 0.103 nan 8.250 nan 0.000 0.446 308 L N 1.098 122.102 121.223 -0.365 0.000 2.017 308 L HA -0.121 4.220 4.340 0.001 0.000 0.208 308 L C 2.374 179.256 176.870 0.019 0.000 1.073 308 L CA 1.999 56.873 54.840 0.057 0.000 0.745 308 L CB -1.060 41.133 42.059 0.224 0.000 0.894 308 L HN 0.106 nan 8.230 nan 0.000 0.432 309 S N -0.950 114.758 115.700 0.013 0.000 2.359 309 S HA -0.263 4.207 4.470 0.001 0.000 0.224 309 S C 1.871 176.484 174.600 0.021 0.000 1.035 309 S CA 1.749 59.986 58.200 0.061 0.000 1.018 309 S CB -0.607 62.624 63.200 0.051 0.000 0.876 309 S HN 0.712 nan 8.310 nan 0.000 0.448 310 D N -0.160 120.216 120.400 -0.040 0.000 2.183 310 D HA 0.057 4.698 4.640 0.001 0.000 0.203 310 D C 2.004 178.257 176.300 -0.078 0.000 0.969 310 D CA 1.212 55.185 54.000 -0.044 0.000 0.842 310 D CB -0.734 40.032 40.800 -0.056 0.000 0.957 310 D HN 0.468 nan 8.370 nan 0.000 0.484 311 G N 0.350 109.080 108.800 -0.116 0.000 2.418 311 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 311 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 311 G C 1.727 176.499 174.900 -0.212 0.000 1.158 311 G CA 0.580 45.546 45.100 -0.223 0.000 0.771 311 G HN 0.336 nan 8.290 nan 0.000 0.545 312 I N -0.075 120.474 120.570 -0.035 0.000 2.252 312 I HA -0.123 4.047 4.170 0.001 0.000 0.245 312 I C 3.055 179.232 176.117 0.100 0.000 1.102 312 I CA 0.849 62.191 61.300 0.070 0.000 1.385 312 I CB -0.179 37.871 38.000 0.084 0.000 1.064 312 I HN 0.078 nan 8.210 nan 0.000 0.414 313 R N 0.771 121.312 120.500 0.068 0.000 2.081 313 R HA -0.160 4.181 4.340 0.001 0.000 0.235 313 R C 2.335 178.675 176.300 0.067 0.000 1.131 313 R CA 1.333 57.478 56.100 0.074 0.000 0.960 313 R CB -0.227 30.104 30.300 0.051 0.000 0.856 313 R HN 0.333 nan 8.270 nan 0.000 0.436 314 K N -0.249 120.158 120.400 0.011 0.000 2.026 314 K HA -0.130 4.191 4.320 0.001 0.000 0.208 314 K C 1.978 178.661 176.600 0.137 0.000 1.048 314 K CA 1.398 57.694 56.287 0.015 0.000 0.929 314 K CB -0.176 32.272 32.500 -0.087 0.000 0.713 314 K HN 0.020 nan 8.250 nan 0.000 0.439 315 F N 1.065 121.056 119.950 0.068 0.000 2.102 315 F HA -0.154 4.374 4.527 0.003 0.000 0.298 315 F C 2.533 178.373 175.800 0.066 0.000 1.105 315 F CA 0.926 58.968 58.000 0.070 0.000 1.239 315 F CB -1.191 37.847 39.000 0.065 0.000 0.991 315 F HN 0.040 nan 8.300 nan 0.000 0.474 316 A N 0.022 123.002 122.820 0.267 0.000 1.917 316 A HA -0.148 4.172 4.320 0.001 0.000 0.219 316 A C 2.483 180.149 177.584 0.136 0.000 1.182 316 A CA 2.247 54.382 52.037 0.164 0.000 0.633 316 A CB -1.335 17.747 19.000 0.136 0.000 0.819 316 A HN 0.321 nan 8.150 nan 0.000 0.448 317 A N -0.122 122.778 122.820 0.132 0.000 1.902 317 A HA -0.187 4.133 4.320 0.001 0.000 0.217 317 A C 1.787 179.438 177.584 0.113 0.000 1.181 317 A CA 1.809 53.908 52.037 0.104 0.000 0.623 317 A CB -0.607 18.445 19.000 0.087 0.000 0.818 317 A HN 0.489 nan 8.150 nan 0.000 0.443 318 D N 0.169 120.658 120.400 0.149 0.000 2.149 318 D HA -0.091 4.549 4.640 0.001 0.000 0.198 318 D C 2.181 178.556 176.300 0.126 0.000 0.990 318 D CA 1.499 55.584 54.000 0.142 0.000 0.839 318 D CB -0.360 40.556 40.800 0.193 0.000 0.948 318 D HN 0.451 nan 8.370 nan 0.000 0.460 319 A N 0.625 123.524 122.820 0.132 0.000 1.898 319 A HA -0.098 4.222 4.320 0.001 0.000 0.216 319 A C 2.547 180.185 177.584 0.091 0.000 1.181 319 A CA 0.929 53.033 52.037 0.112 0.000 0.620 319 A CB -0.612 18.441 19.000 0.088 0.000 0.819 319 A HN 0.137 nan 8.150 nan 0.000 0.442 320 V N 0.268 120.233 119.914 0.085 0.000 2.358 320 V HA -0.245 3.875 4.120 0.001 0.000 0.246 320 V C 2.523 178.661 176.094 0.072 0.000 1.047 320 V CA 2.329 64.672 62.300 0.072 0.000 1.035 320 V CB -0.602 31.260 31.823 0.066 0.000 0.658 320 V HN 0.688 nan 8.190 nan 0.000 0.452 321 K N -0.194 120.252 120.400 0.075 0.000 2.097 321 K HA -0.179 4.141 4.320 0.001 0.000 0.205 321 K C 2.122 178.766 176.600 0.073 0.000 1.050 321 K CA 1.383 57.711 56.287 0.069 0.000 0.938 321 K CB -0.150 32.390 32.500 0.067 0.000 0.718 321 K HN 0.352 nan 8.250 nan 0.000 0.442 322 L N 1.762 123.036 121.223 0.084 0.000 2.093 322 L HA -0.093 4.248 4.340 0.001 0.000 0.208 322 L C 1.740 178.667 176.870 0.095 0.000 1.085 322 L CA 1.701 56.596 54.840 0.093 0.000 0.755 322 L CB -0.287 41.843 42.059 0.118 0.000 0.904 322 L HN 0.195 nan 8.230 nan 0.000 0.435 323 E N -0.407 119.847 120.200 0.091 0.000 2.031 323 E HA -0.283 4.068 4.350 0.001 0.000 0.193 323 E C 2.255 178.909 176.600 0.091 0.000 0.994 323 E CA 1.323 57.777 56.400 0.090 0.000 0.800 323 E CB -0.294 29.452 29.700 0.076 0.000 0.752 323 E HN 0.454 nan 8.360 nan 0.000 0.447 324 R N 0.932 121.479 120.500 0.079 0.000 2.115 324 R HA -0.208 4.133 4.340 0.001 0.000 0.239 324 R C 2.363 178.709 176.300 0.078 0.000 1.133 324 R CA 2.094 58.239 56.100 0.075 0.000 0.935 324 R CB -0.266 30.071 30.300 0.063 0.000 0.853 324 R HN 0.156 nan 8.270 nan 0.000 0.433 325 M N 0.501 120.143 119.600 0.071 0.000 2.149 325 M HA -0.198 4.283 4.480 0.001 0.000 0.261 325 M C 2.370 178.709 176.300 0.066 0.000 1.064 325 M CA 1.538 56.877 55.300 0.064 0.000 1.102 325 M CB -0.244 32.392 32.600 0.061 0.000 1.369 325 M HN 0.271 nan 8.290 nan 0.000 0.408 326 L N -0.260 121.009 121.223 0.076 0.000 2.072 326 L HA -0.165 4.176 4.340 0.001 0.000 0.205 326 L C 2.945 179.858 176.870 0.071 0.000 1.079 326 L CA 1.804 56.685 54.840 0.069 0.000 0.752 326 L CB -0.827 41.283 42.059 0.085 0.000 0.906 326 L HN 0.467 nan 8.230 nan 0.000 0.436 327 T N -3.282 111.352 114.554 0.134 0.000 2.788 327 T HA -0.179 4.171 4.350 0.001 0.000 0.268 327 T C 1.705 176.518 174.700 0.188 0.000 1.044 327 T CA 0.967 63.216 62.100 0.249 0.000 1.139 327 T CB -0.217 68.805 68.868 0.256 0.000 0.867 327 T HN 0.181 nan 8.240 nan 0.000 0.454 328 E N 0.902 121.172 120.200 0.117 0.000 2.265 328 E HA -0.047 4.304 4.350 0.001 0.000 0.196 328 E C 2.239 178.870 176.600 0.052 0.000 0.996 328 E CA 0.726 57.178 56.400 0.087 0.000 0.832 328 E CB -0.232 29.507 29.700 0.066 0.000 0.756 328 E HN 0.626 nan 8.360 nan 0.000 0.491 329 R N 0.279 120.794 120.500 0.025 0.000 2.189 329 R HA 0.085 4.425 4.340 0.001 0.000 0.203 329 R C 2.095 178.343 176.300 -0.085 0.000 1.012 329 R CA 0.568 56.660 56.100 -0.013 0.000 1.015 329 R CB 0.201 30.500 30.300 -0.002 0.000 0.938 329 R HN 0.130 nan 8.270 nan 0.000 0.472 330 M N -2.754 116.735 119.600 -0.184 0.000 2.306 330 M HA 0.357 4.837 4.480 0.001 0.000 0.292 330 M C -0.548 175.302 176.300 -0.750 0.000 1.018 330 M CA 0.272 55.295 55.300 -0.461 0.000 1.007 330 M CB 0.984 33.221 32.600 -0.605 0.000 1.510 330 M HN -0.096 nan 8.290 nan 0.000 0.537 331 F N 0.681 120.643 119.950 0.020 0.000 2.936 331 F HA 0.360 4.887 4.527 -0.000 0.000 0.334 331 F C 0.102 175.911 175.800 0.015 0.000 1.170 331 F CA -1.280 56.729 58.000 0.015 0.000 1.104 331 F CB -0.257 38.751 39.000 0.014 0.000 1.216 331 F HN 0.086 nan 8.300 nan 0.000 0.518 332 N N 0.000 118.775 118.700 0.126 0.000 1.763 332 N HA 0.000 4.740 4.740 0.001 0.000 0.220 332 N CA 0.000 53.102 53.050 0.086 0.000 0.885 332 N CB 0.000 38.521 38.487 0.057 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667