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 2b4m_1_B DATA FIRST_RESID 9 DATA SEQUENCE SAAEQVNKTI IGIDPGSGIM SLTDKAMKDY DLNDWTLISA SSAAMTATLK DATA SEQUENCE KSYDRKKPII ITGWTPHWMF SRYKLKYLDD PKQSYGSAEE IHTITRKGFS DATA SEQUENCE KEQPNAAKLL SQFKWTQDEM GEIMIKVEEG EKPAKVAAEY VNKHKDQIAE DATA SEQUENCE WTKGVQKVKG DKINLAYVAW DSEIASTNVI GKVLEDLGYE VTLTQVEAGP DATA SEQUENCE MWTAIATGSA DASLSAWLPN THKAYAAKYK GKYDDIGTSM TGVKMGLVVP DATA SEQUENCE QYMKNVNSIE DLKK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.640 174.600 0.067 0.000 1.055 9 S CA 0.000 58.230 58.200 0.051 0.000 1.107 9 S CB 0.000 63.234 63.200 0.057 0.000 0.593 10 A N 1.264 124.147 122.820 0.104 0.000 1.930 10 A HA 0.370 4.691 4.320 0.001 0.000 0.217 10 A C 2.338 180.044 177.584 0.204 0.000 1.175 10 A CA 2.164 54.293 52.037 0.153 0.000 0.627 10 A CB -1.605 17.500 19.000 0.176 0.000 0.815 10 A HN 1.777 nan 8.150 nan 0.000 0.443 11 A N 0.108 123.059 122.820 0.218 0.000 1.858 11 A HA -0.206 4.115 4.320 0.001 0.000 0.216 11 A C 1.877 179.406 177.584 -0.092 0.000 1.190 11 A CA 1.708 53.768 52.037 0.038 0.000 0.617 11 A CB -0.704 18.347 19.000 0.085 0.000 0.827 11 A HN 0.627 nan 8.150 nan 0.000 0.443 12 E N -0.408 119.777 120.200 -0.024 0.000 2.065 12 E HA -0.312 4.039 4.350 0.001 0.000 0.201 12 E C 2.292 178.869 176.600 -0.038 0.000 1.016 12 E CA 1.832 58.211 56.400 -0.035 0.000 0.818 12 E CB -0.301 29.396 29.700 -0.006 0.000 0.749 12 E HN 0.757 nan 8.360 nan 0.000 0.453 13 Q N -0.070 119.726 119.800 -0.006 0.000 2.124 13 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 13 Q C 2.195 178.189 176.000 -0.011 0.000 0.977 13 Q CA 1.742 57.548 55.803 0.004 0.000 0.850 13 Q CB 0.168 28.926 28.738 0.034 0.000 0.901 13 Q HN 0.340 nan 8.270 nan 0.000 0.429 14 V N -3.439 116.454 119.914 -0.035 0.000 3.528 14 V HA 0.251 4.372 4.120 0.001 0.000 0.294 14 V C 0.238 176.244 176.094 -0.147 0.000 1.404 14 V CA 0.329 62.598 62.300 -0.052 0.000 1.065 14 V CB -0.430 31.406 31.823 0.022 0.000 0.904 14 V HN 0.523 nan 8.190 nan 0.000 0.435 15 N N 1.966 120.544 118.700 -0.203 0.000 2.780 15 N HA -0.241 4.500 4.740 0.001 0.000 0.248 15 N C 0.173 175.422 175.510 -0.435 0.000 1.102 15 N CA 0.762 53.664 53.050 -0.248 0.000 0.697 15 N CB -1.133 37.264 38.487 -0.150 0.000 1.028 15 N HN 0.747 nan 8.380 nan 0.000 0.554 16 K N -1.455 118.448 120.400 -0.828 0.000 3.150 16 K HA -0.193 4.128 4.320 0.001 0.000 0.267 16 K C -1.140 174.940 176.600 -0.868 0.000 1.028 16 K CA 1.414 56.714 56.287 -1.645 0.000 0.753 16 K CB -1.872 29.880 32.500 -1.247 0.000 1.288 16 K HN 0.407 nan 8.250 nan 0.000 0.473 17 T N 0.755 115.062 114.554 -0.412 0.000 2.841 17 T HA 0.599 4.949 4.350 0.001 0.000 0.285 17 T C 0.006 174.847 174.700 0.234 0.000 0.991 17 T CA -0.663 61.441 62.100 0.008 0.000 0.966 17 T CB 1.499 70.343 68.868 -0.040 0.000 0.962 17 T HN 0.140 nan 8.240 nan 0.000 0.438 18 I N 3.582 124.316 120.570 0.272 0.000 2.404 18 I HA 0.405 4.576 4.170 0.001 0.000 0.293 18 I C -0.302 175.886 176.117 0.119 0.000 0.992 18 I CA -1.060 60.364 61.300 0.207 0.000 1.149 18 I CB 1.449 39.570 38.000 0.202 0.000 1.315 18 I HN 0.397 nan 8.210 nan 0.000 0.446 19 I N 5.606 126.223 120.570 0.079 0.000 2.301 19 I HA 0.335 4.506 4.170 0.001 0.000 0.292 19 I C 0.824 176.978 176.117 0.061 0.000 1.046 19 I CA 0.225 61.559 61.300 0.056 0.000 1.282 19 I CB 0.288 38.305 38.000 0.028 0.000 1.409 19 I HN 0.657 nan 8.210 nan 0.000 0.484 20 G N 6.193 115.041 108.800 0.080 0.000 2.795 20 G HA2 0.775 4.736 3.960 0.001 0.000 0.267 20 G HA3 0.775 4.736 3.960 0.001 0.000 0.267 20 G C 0.060 175.030 174.900 0.117 0.000 1.362 20 G CA -0.592 44.568 45.100 0.100 0.000 1.048 20 G HN 0.579 nan 8.290 nan 0.000 0.547 21 I N -2.614 118.038 120.570 0.138 0.000 4.512 21 I HA 0.487 4.657 4.170 0.001 0.000 0.215 21 I C -0.562 175.639 176.117 0.141 0.000 1.360 21 I CA -1.123 60.278 61.300 0.168 0.000 1.370 21 I CB 0.605 38.738 38.000 0.221 0.000 1.496 21 I HN 0.353 nan 8.210 nan 0.000 0.536 22 D N 1.664 122.171 120.400 0.179 0.000 2.389 22 D HA 0.128 4.769 4.640 0.001 0.000 0.247 22 D C -1.991 174.378 176.300 0.115 0.000 1.128 22 D CA -1.568 52.519 54.000 0.144 0.000 0.884 22 D CB 0.767 41.655 40.800 0.147 0.000 1.194 22 D HN 0.306 nan 8.370 nan 0.000 0.441 23 P HA -0.120 nan 4.420 nan 0.000 0.218 23 P C 1.305 178.645 177.300 0.066 0.000 1.148 23 P CA 1.122 64.261 63.100 0.065 0.000 0.822 23 P CB -0.012 31.719 31.700 0.051 0.000 0.784 24 G N -0.232 108.619 108.800 0.085 0.000 3.124 24 G HA2 0.068 4.028 3.960 0.001 0.000 0.212 24 G HA3 0.068 4.028 3.960 0.001 0.000 0.212 24 G C 0.449 175.430 174.900 0.135 0.000 1.181 24 G CA 0.036 45.194 45.100 0.098 0.000 0.803 24 G HN 0.437 nan 8.290 nan 0.000 0.529 25 S N -1.430 114.340 115.700 0.118 0.000 2.654 25 S HA 0.581 5.052 4.470 0.001 0.000 0.283 25 S C 1.548 176.154 174.600 0.009 0.000 1.180 25 S CA 0.022 58.285 58.200 0.104 0.000 1.021 25 S CB 1.805 65.047 63.200 0.069 0.000 1.018 25 S HN 0.107 nan 8.310 nan 0.000 0.532 26 G N 0.652 109.427 108.800 -0.042 0.000 2.418 26 G HA2 -0.144 3.816 3.960 0.001 0.000 0.217 26 G HA3 -0.144 3.816 3.960 0.001 0.000 0.217 26 G C 1.130 175.989 174.900 -0.068 0.000 1.158 26 G CA 0.704 45.767 45.100 -0.063 0.000 0.771 26 G HN 0.797 nan 8.290 nan 0.000 0.545 27 I N 0.160 120.651 120.570 -0.132 0.000 2.454 27 I HA -0.117 4.053 4.170 0.001 0.000 0.254 27 I C 2.424 178.575 176.117 0.056 0.000 1.156 27 I CA 0.913 62.203 61.300 -0.017 0.000 1.433 27 I CB 0.105 38.036 38.000 -0.116 0.000 1.082 27 I HN 0.087 nan 8.210 nan 0.000 0.432 28 M N -0.652 118.952 119.600 0.006 0.000 2.236 28 M HA -0.076 4.404 4.480 0.001 0.000 0.266 28 M C 2.437 178.744 176.300 0.011 0.000 1.070 28 M CA 1.117 56.436 55.300 0.032 0.000 1.137 28 M CB -0.925 31.695 32.600 0.034 0.000 1.378 28 M HN 0.137 nan 8.290 nan 0.000 0.426 29 S N 1.198 116.890 115.700 -0.013 0.000 2.355 29 S HA -0.034 4.437 4.470 0.001 0.000 0.222 29 S C 2.045 176.604 174.600 -0.068 0.000 1.031 29 S CA 1.012 59.188 58.200 -0.040 0.000 0.993 29 S CB -0.382 62.784 63.200 -0.057 0.000 0.859 29 S HN 0.388 nan 8.310 nan 0.000 0.453 30 L N 1.070 122.252 121.223 -0.068 0.000 2.043 30 L HA -0.179 4.162 4.340 0.001 0.000 0.212 30 L C 2.645 179.322 176.870 -0.321 0.000 1.075 30 L CA 1.309 56.049 54.840 -0.166 0.000 0.752 30 L CB -1.111 40.927 42.059 -0.034 0.000 0.891 30 L HN 0.338 nan 8.230 nan 0.000 0.432 31 T N -1.491 113.001 114.554 -0.104 0.000 2.777 31 T HA -0.198 4.153 4.350 0.001 0.000 0.266 31 T C 1.598 176.256 174.700 -0.070 0.000 1.040 31 T CA 1.241 63.312 62.100 -0.049 0.000 1.141 31 T CB -0.229 68.713 68.868 0.124 0.000 0.868 31 T HN 0.324 nan 8.240 nan 0.000 0.444 32 D N 0.997 121.368 120.400 -0.048 0.000 2.116 32 D HA -0.124 4.517 4.640 0.001 0.000 0.193 32 D C 2.188 178.450 176.300 -0.064 0.000 0.998 32 D CA 1.152 55.130 54.000 -0.037 0.000 0.836 32 D CB -0.133 40.648 40.800 -0.030 0.000 0.951 32 D HN 0.348 nan 8.370 nan 0.000 0.449 33 K N 0.339 120.674 120.400 -0.108 0.000 2.057 33 K HA -0.142 4.178 4.320 0.001 0.000 0.207 33 K C 2.036 178.568 176.600 -0.113 0.000 1.049 33 K CA 1.235 57.451 56.287 -0.118 0.000 0.931 33 K CB -0.076 32.334 32.500 -0.149 0.000 0.714 33 K HN 0.024 nan 8.250 nan 0.000 0.440 34 A N 1.677 124.393 122.820 -0.174 0.000 1.851 34 A HA -0.213 4.108 4.320 0.001 0.000 0.216 34 A C 2.194 179.817 177.584 0.066 0.000 1.195 34 A CA 2.089 54.086 52.037 -0.067 0.000 0.622 34 A CB -0.635 18.231 19.000 -0.224 0.000 0.831 34 A HN 0.361 nan 8.150 nan 0.000 0.444 35 M N -0.722 118.871 119.600 -0.012 0.000 2.144 35 M HA -0.227 4.253 4.480 0.001 0.000 0.260 35 M C 2.071 178.383 176.300 0.019 0.000 1.067 35 M CA 1.959 57.253 55.300 -0.010 0.000 1.095 35 M CB -0.573 32.027 32.600 0.000 0.000 1.365 35 M HN 0.365 nan 8.290 nan 0.000 0.406 36 K N -0.008 120.393 120.400 0.001 0.000 2.155 36 K HA -0.107 4.214 4.320 0.001 0.000 0.203 36 K C 1.413 177.996 176.600 -0.029 0.000 1.052 36 K CA 0.959 57.239 56.287 -0.012 0.000 0.948 36 K CB -0.058 32.423 32.500 -0.030 0.000 0.728 36 K HN 0.280 nan 8.250 nan 0.000 0.448 37 D N -0.388 119.988 120.400 -0.038 0.000 2.234 37 D HA -0.085 4.556 4.640 0.001 0.000 0.205 37 D C 0.891 177.040 176.300 -0.251 0.000 0.962 37 D CA 1.138 55.042 54.000 -0.159 0.000 0.855 37 D CB 0.157 40.819 40.800 -0.229 0.000 0.951 37 D HN 0.232 nan 8.370 nan 0.000 0.500 38 Y N 0.520 120.771 120.300 -0.081 0.000 2.507 38 Y HA 0.112 4.662 4.550 0.001 0.000 0.254 38 Y C -0.268 175.590 175.900 -0.070 0.000 1.171 38 Y CA -0.462 57.589 58.100 -0.081 0.000 1.238 38 Y CB 0.387 38.779 38.460 -0.113 0.000 1.148 38 Y HN -0.252 nan 8.280 nan 0.000 0.525 39 D N 0.587 121.016 120.400 0.049 0.000 2.746 39 D HA -0.192 4.449 4.640 0.001 0.000 0.241 39 D C -0.284 176.050 176.300 0.057 0.000 1.140 39 D CA 0.764 54.788 54.000 0.040 0.000 0.707 39 D CB -1.254 39.565 40.800 0.032 0.000 1.034 39 D HN 0.387 nan 8.370 nan 0.000 0.423 40 L N -0.146 121.100 121.223 0.039 0.000 3.062 40 L HA 0.231 4.571 4.340 0.001 0.000 0.255 40 L C 1.300 178.271 176.870 0.168 0.000 1.274 40 L CA -0.232 54.627 54.840 0.032 0.000 1.047 40 L CB -0.058 41.853 42.059 -0.246 0.000 1.402 40 L HN 0.011 nan 8.230 nan 0.000 0.550 41 N N 0.426 119.207 118.700 0.135 0.000 2.571 41 N HA -0.126 4.614 4.740 0.001 0.000 0.189 41 N C 0.991 176.583 175.510 0.137 0.000 1.154 41 N CA 0.597 53.718 53.050 0.118 0.000 0.907 41 N CB 0.221 38.750 38.487 0.070 0.000 0.977 41 N HN 0.430 nan 8.380 nan 0.000 0.449 42 D N -1.344 119.175 120.400 0.198 0.000 2.369 42 D HA -0.038 4.602 4.640 0.001 0.000 0.211 42 D C -0.099 176.288 176.300 0.144 0.000 1.077 42 D CA -0.293 53.793 54.000 0.144 0.000 0.842 42 D CB -0.274 40.587 40.800 0.102 0.000 0.947 42 D HN 0.066 nan 8.370 nan 0.000 0.509 43 W N 1.335 122.644 121.300 0.015 0.000 2.215 43 W HA 0.439 5.098 4.660 -0.001 0.000 0.342 43 W C 0.463 176.990 176.519 0.014 0.000 1.237 43 W CA -0.125 57.228 57.345 0.014 0.000 1.283 43 W CB 0.940 30.409 29.460 0.016 0.000 1.131 43 W HN -0.359 nan 8.180 nan 0.000 0.606 44 T N 3.484 118.153 114.554 0.192 0.000 2.779 44 T HA 0.393 4.744 4.350 0.001 0.000 0.280 44 T C -1.225 173.575 174.700 0.166 0.000 0.987 44 T CA -0.613 61.562 62.100 0.126 0.000 0.966 44 T CB 0.672 69.564 68.868 0.041 0.000 0.933 44 T HN 0.200 nan 8.240 nan 0.000 0.442 45 L N 5.981 127.284 121.223 0.134 0.000 2.264 45 L HA 0.485 4.825 4.340 0.001 0.000 0.287 45 L C -0.592 176.329 176.870 0.086 0.000 1.039 45 L CA -0.552 54.359 54.840 0.119 0.000 0.829 45 L CB 0.084 42.206 42.059 0.105 0.000 1.211 45 L HN 0.492 nan 8.230 nan 0.000 0.427 46 I N 3.863 124.481 120.570 0.080 0.000 2.471 46 I HA 0.130 4.301 4.170 0.001 0.000 0.286 46 I C 0.711 176.869 176.117 0.068 0.000 1.079 46 I CA 0.310 61.648 61.300 0.064 0.000 1.398 46 I CB 0.692 38.725 38.000 0.055 0.000 1.403 46 I HN 0.627 nan 8.210 nan 0.000 0.530 47 S N 4.820 120.558 115.700 0.063 0.000 2.562 47 S HA 0.732 5.202 4.470 0.001 0.000 0.275 47 S C 0.497 175.139 174.600 0.069 0.000 1.281 47 S CA -0.131 58.110 58.200 0.068 0.000 1.045 47 S CB 1.859 65.095 63.200 0.060 0.000 0.962 47 S HN 0.851 nan 8.310 nan 0.000 0.503 48 A N 2.380 125.250 122.820 0.083 0.000 2.196 48 A HA 0.877 5.198 4.320 0.001 0.000 0.174 48 A C -0.421 177.225 177.584 0.103 0.000 1.272 48 A CA 0.110 52.197 52.037 0.084 0.000 2.185 48 A CB 0.019 19.068 19.000 0.083 0.000 2.596 48 A HN 1.168 nan 8.150 nan 0.000 1.043 49 S N -2.173 113.605 115.700 0.131 0.000 2.636 49 S HA 0.553 5.023 4.470 0.001 0.000 0.268 49 S C 0.577 175.318 174.600 0.234 0.000 1.159 49 S CA 0.472 58.774 58.200 0.170 0.000 0.815 49 S CB 0.826 64.098 63.200 0.120 0.000 1.130 49 S HN 0.807 nan 8.310 nan 0.000 0.471 50 S N 0.649 116.549 115.700 0.332 0.000 2.378 50 S HA -0.097 4.373 4.470 0.001 0.000 0.221 50 S C 2.330 177.102 174.600 0.287 0.000 1.037 50 S CA 1.946 60.390 58.200 0.406 0.000 1.069 50 S CB -1.251 62.292 63.200 0.572 0.000 1.006 50 S HN 1.111 nan 8.310 nan 0.000 0.423 51 A N 1.260 124.236 122.820 0.260 0.000 1.915 51 A HA -0.141 4.180 4.320 0.001 0.000 0.220 51 A C 2.321 180.010 177.584 0.174 0.000 1.198 51 A CA 2.353 54.524 52.037 0.224 0.000 0.647 51 A CB -1.251 17.852 19.000 0.172 0.000 0.825 51 A HN 0.641 nan 8.150 nan 0.000 0.456 52 A N -1.517 121.388 122.820 0.141 0.000 1.929 52 A HA -0.024 4.296 4.320 0.001 0.000 0.216 52 A C 2.211 179.850 177.584 0.093 0.000 1.176 52 A CA 1.845 53.945 52.037 0.106 0.000 0.628 52 A CB -0.437 18.617 19.000 0.090 0.000 0.816 52 A HN 0.553 nan 8.150 nan 0.000 0.444 53 M N 0.870 120.529 119.600 0.098 0.000 2.200 53 M HA -0.103 4.377 4.480 0.001 0.000 0.265 53 M C 2.195 178.501 176.300 0.011 0.000 1.066 53 M CA 2.429 57.761 55.300 0.053 0.000 1.127 53 M CB -1.068 31.571 32.600 0.066 0.000 1.379 53 M HN 0.584 nan 8.290 nan 0.000 0.420 54 T N -1.090 113.492 114.554 0.048 0.000 2.867 54 T HA 0.051 4.401 4.350 0.001 0.000 0.268 54 T C 1.887 176.660 174.700 0.121 0.000 1.057 54 T CA 1.220 63.356 62.100 0.060 0.000 1.136 54 T CB -0.712 68.280 68.868 0.207 0.000 0.874 54 T HN 0.381 nan 8.240 nan 0.000 0.466 55 A N 1.734 124.632 122.820 0.129 0.000 1.873 55 A HA 0.004 4.325 4.320 0.001 0.000 0.215 55 A C 2.633 180.258 177.584 0.068 0.000 1.186 55 A CA 1.952 54.057 52.037 0.113 0.000 0.616 55 A CB -1.416 17.647 19.000 0.106 0.000 0.823 55 A HN 0.526 nan 8.150 nan 0.000 0.442 56 T N 0.209 114.789 114.554 0.044 0.000 2.788 56 T HA -0.124 4.226 4.350 0.001 0.000 0.268 56 T C 1.819 176.515 174.700 -0.006 0.000 1.044 56 T CA 1.461 63.575 62.100 0.023 0.000 1.139 56 T CB -0.346 68.533 68.868 0.019 0.000 0.867 56 T HN 0.316 nan 8.240 nan 0.000 0.454 57 L N 1.545 122.733 121.223 -0.059 0.000 2.046 57 L HA 0.000 4.341 4.340 0.001 0.000 0.208 57 L C 2.307 179.088 176.870 -0.147 0.000 1.077 57 L CA 1.914 56.654 54.840 -0.166 0.000 0.747 57 L CB -0.600 41.258 42.059 -0.335 0.000 0.896 57 L HN 0.089 nan 8.230 nan 0.000 0.432 58 K N -0.360 120.009 120.400 -0.051 0.000 2.009 58 K HA -0.235 4.085 4.320 0.001 0.000 0.210 58 K C 2.222 178.902 176.600 0.134 0.000 1.049 58 K CA 1.869 58.220 56.287 0.106 0.000 0.929 58 K CB -0.182 32.443 32.500 0.208 0.000 0.714 58 K HN 0.257 nan 8.250 nan 0.000 0.440 59 K N 0.017 120.471 120.400 0.091 0.000 2.020 59 K HA -0.147 4.174 4.320 0.001 0.000 0.212 59 K C 2.244 178.894 176.600 0.083 0.000 1.050 59 K CA 2.120 58.455 56.287 0.079 0.000 0.929 59 K CB -0.190 32.343 32.500 0.054 0.000 0.714 59 K HN 0.132 nan 8.250 nan 0.000 0.443 60 S N -0.123 115.623 115.700 0.077 0.000 2.402 60 S HA -0.133 4.338 4.470 0.001 0.000 0.229 60 S C 1.654 176.340 174.600 0.144 0.000 1.021 60 S CA 0.845 59.096 58.200 0.085 0.000 0.974 60 S CB -0.316 62.925 63.200 0.069 0.000 0.800 60 S HN 0.303 nan 8.310 nan 0.000 0.484 61 Y N 2.744 123.076 120.300 0.054 0.000 2.089 61 Y HA -0.205 4.345 4.550 0.001 0.000 0.282 61 Y C 2.045 177.989 175.900 0.073 0.000 1.139 61 Y CA 1.880 60.062 58.100 0.136 0.000 1.123 61 Y CB -0.361 38.149 38.460 0.083 0.000 0.980 61 Y HN 0.175 nan 8.280 nan 0.000 0.493 62 D N -0.276 120.279 120.400 0.258 0.000 2.123 62 D HA -0.185 4.455 4.640 0.001 0.000 0.196 62 D C 2.079 178.378 176.300 -0.002 0.000 0.992 62 D CA 1.498 55.581 54.000 0.138 0.000 0.833 62 D CB -0.355 40.526 40.800 0.134 0.000 0.954 62 D HN 0.309 nan 8.370 nan 0.000 0.455 63 R N 0.249 120.738 120.500 -0.018 0.000 2.299 63 R HA 0.049 4.389 4.340 0.001 0.000 0.197 63 R C 0.176 176.377 176.300 -0.165 0.000 0.971 63 R CA 0.050 56.111 56.100 -0.064 0.000 1.030 63 R CB 0.210 30.495 30.300 -0.025 0.000 0.932 63 R HN -0.048 nan 8.270 nan 0.000 0.477 64 K N 0.843 121.055 120.400 -0.314 0.000 3.077 64 K HA -0.229 4.091 4.320 0.001 0.000 0.264 64 K C -0.620 175.787 176.600 -0.321 0.000 1.008 64 K CA 0.791 56.673 56.287 -0.674 0.000 0.740 64 K CB -1.300 30.797 32.500 -0.672 0.000 1.273 64 K HN 0.273 nan 8.250 nan 0.000 0.477 65 K N 1.693 122.048 120.400 -0.075 0.000 2.201 65 K HA 0.213 4.534 4.320 0.001 0.000 0.278 65 K C -2.232 174.476 176.600 0.181 0.000 1.027 65 K CA -1.857 54.454 56.287 0.039 0.000 0.909 65 K CB 0.978 33.495 32.500 0.027 0.000 1.062 65 K HN -0.171 nan 8.250 nan 0.000 0.465 66 P HA 0.074 nan 4.420 nan 0.000 0.271 66 P C -0.808 176.527 177.300 0.057 0.000 1.216 66 P CA 0.089 63.270 63.100 0.135 0.000 0.771 66 P CB 0.619 32.372 31.700 0.087 0.000 0.864 67 I N 2.779 123.351 120.570 0.003 0.000 2.752 67 I HA 0.430 4.600 4.170 0.001 0.000 0.295 67 I C -1.374 174.717 176.117 -0.043 0.000 1.219 67 I CA -1.382 59.911 61.300 -0.012 0.000 1.030 67 I CB 1.888 39.877 38.000 -0.019 0.000 1.259 67 I HN 0.140 nan 8.210 nan 0.000 0.423 68 I N 8.209 128.780 120.570 0.001 0.000 2.420 68 I HA 0.381 4.551 4.170 0.001 0.000 0.282 68 I C 0.005 176.113 176.117 -0.015 0.000 1.019 68 I CA -0.555 60.741 61.300 -0.007 0.000 1.130 68 I CB 1.285 39.330 38.000 0.075 0.000 1.262 68 I HN 0.444 nan 8.210 nan 0.000 0.454 69 I N 2.176 122.697 120.570 -0.081 0.000 3.062 69 I HA 0.589 4.759 4.170 0.001 0.000 0.318 69 I C 0.489 176.579 176.117 -0.045 0.000 1.026 69 I CA -0.479 60.776 61.300 -0.076 0.000 1.096 69 I CB 1.607 39.507 38.000 -0.166 0.000 1.348 69 I HN 0.487 nan 8.210 nan 0.000 0.543 70 T N 0.492 115.052 114.554 0.010 0.000 2.762 70 T HA 0.663 5.013 4.350 0.001 0.000 0.303 70 T C 0.068 174.812 174.700 0.073 0.000 0.977 70 T CA -0.553 61.592 62.100 0.075 0.000 0.961 70 T CB 0.215 69.179 68.868 0.161 0.000 0.944 70 T HN 0.984 nan 8.240 nan 0.000 0.481 71 G N 2.961 111.756 108.800 -0.008 0.000 2.417 71 G HA2 0.676 4.637 3.960 0.001 0.000 0.334 71 G HA3 0.676 4.637 3.960 0.001 0.000 0.334 71 G C -1.113 173.918 174.900 0.218 0.000 1.150 71 G CA -1.495 43.516 45.100 -0.148 0.000 0.923 71 G HN 0.911 nan 8.290 nan 0.000 0.485 72 W N 0.051 121.382 121.300 0.051 0.000 2.844 72 W HA 0.623 5.284 4.660 0.000 0.000 0.340 72 W C 0.529 177.177 176.519 0.215 0.000 1.093 72 W CA -0.888 56.548 57.345 0.152 0.000 1.212 72 W CB 0.893 30.400 29.460 0.077 0.000 1.422 72 W HN 0.452 nan 8.180 nan 0.000 0.515 73 T N 1.342 116.080 114.554 0.308 0.000 2.639 73 T HA -0.037 4.314 4.350 0.001 0.000 0.261 73 T C -1.645 173.112 174.700 0.094 0.000 1.053 73 T CA 1.192 63.302 62.100 0.017 0.000 1.158 73 T CB -1.390 67.435 68.868 -0.072 0.000 0.863 73 T HN 0.219 nan 8.240 nan 0.000 0.413 74 P HA 0.073 nan 4.420 nan 0.000 0.248 74 P C -0.423 177.096 177.300 0.365 0.000 1.550 74 P CA 0.996 64.245 63.100 0.248 0.000 1.252 74 P CB -0.509 31.360 31.700 0.280 0.000 1.869 75 H N 1.402 120.516 119.070 0.074 0.000 3.112 75 H HA 0.039 4.596 4.556 0.001 0.000 0.347 75 H C 0.393 175.688 175.328 -0.056 0.000 1.188 75 H CA -0.685 55.314 56.048 -0.082 0.000 1.240 75 H CB 0.960 30.427 29.762 -0.491 0.000 1.920 75 H HN 0.284 nan 8.280 nan 0.000 0.535 76 W N 4.934 126.210 121.300 -0.040 0.000 2.611 76 W HA -0.085 4.576 4.660 0.002 0.000 0.251 76 W C 1.343 177.963 176.519 0.167 0.000 1.265 76 W CA 0.872 58.247 57.345 0.051 0.000 1.295 76 W CB -0.743 28.690 29.460 -0.045 0.000 1.129 76 W HN 0.519 nan 8.180 nan 0.000 0.630 77 M N -0.686 118.979 119.600 0.109 0.000 2.213 77 M HA -0.057 4.423 4.480 0.001 0.000 0.263 77 M C 1.578 177.885 176.300 0.012 0.000 1.062 77 M CA 1.857 57.145 55.300 -0.020 0.000 1.105 77 M CB -1.467 30.810 32.600 -0.538 0.000 1.385 77 M HN -0.194 nan 8.290 nan 0.000 0.417 78 F N 1.308 121.243 119.950 -0.024 0.000 2.604 78 F HA 0.019 4.546 4.527 0.000 0.000 0.298 78 F C 2.184 178.001 175.800 0.028 0.000 1.131 78 F CA 0.842 58.831 58.000 -0.019 0.000 1.457 78 F CB -0.114 38.851 39.000 -0.058 0.000 1.095 78 F HN 0.234 nan 8.300 nan 0.000 0.574 79 S N -0.458 115.364 115.700 0.203 0.000 2.398 79 S HA -0.059 4.411 4.470 0.001 0.000 0.220 79 S C 1.902 176.506 174.600 0.007 0.000 1.046 79 S CA 0.310 58.582 58.200 0.119 0.000 0.953 79 S CB -0.173 63.110 63.200 0.137 0.000 0.856 79 S HN 0.203 nan 8.310 nan 0.000 0.506 80 R N 0.379 120.851 120.500 -0.046 0.000 2.189 80 R HA 0.041 4.382 4.340 0.001 0.000 0.223 80 R C -0.758 175.108 176.300 -0.723 0.000 1.092 80 R CA 1.002 56.869 56.100 -0.388 0.000 0.989 80 R CB -0.034 29.983 30.300 -0.471 0.000 0.876 80 R HN 0.360 nan 8.270 nan 0.000 0.457 81 Y N -0.709 119.482 120.300 -0.180 0.000 2.512 81 Y HA 0.375 4.926 4.550 0.001 0.000 0.348 81 Y C -0.495 175.312 175.900 -0.156 0.000 0.990 81 Y CA -1.378 56.498 58.100 -0.372 0.000 1.033 81 Y CB 1.672 39.727 38.460 -0.676 0.000 1.259 81 Y HN -0.305 nan 8.280 nan 0.000 0.461 82 K N 3.892 124.415 120.400 0.204 0.000 2.167 82 K HA 0.335 4.656 4.320 0.001 0.000 0.275 82 K C -0.955 175.710 176.600 0.109 0.000 1.103 82 K CA 0.137 56.539 56.287 0.192 0.000 0.963 82 K CB -0.206 32.444 32.500 0.250 0.000 1.243 82 K HN 0.514 nan 8.250 nan 0.000 0.407 83 L N 2.451 123.620 121.223 -0.090 0.000 2.286 83 L HA 0.548 4.888 4.340 0.001 0.000 0.265 83 L C -0.227 176.579 176.870 -0.106 0.000 1.012 83 L CA -1.012 53.643 54.840 -0.309 0.000 0.818 83 L CB 1.634 43.126 42.059 -0.945 0.000 1.337 83 L HN 0.442 nan 8.230 nan 0.000 0.438 84 K N -0.557 119.765 120.400 -0.131 0.000 2.551 84 K HA 0.470 4.790 4.320 0.001 0.000 0.269 84 K C -1.835 174.717 176.600 -0.081 0.000 0.949 84 K CA -0.947 55.355 56.287 0.026 0.000 0.849 84 K CB 1.343 33.854 32.500 0.018 0.000 1.411 84 K HN 0.155 nan 8.250 nan 0.000 0.432 85 Y N 1.301 121.666 120.300 0.108 0.000 2.319 85 Y HA 0.223 4.773 4.550 0.001 0.000 0.328 85 Y C 0.096 175.980 175.900 -0.026 0.000 1.133 85 Y CA -0.496 57.616 58.100 0.020 0.000 1.265 85 Y CB 0.721 39.169 38.460 -0.021 0.000 1.218 85 Y HN 0.362 nan 8.280 nan 0.000 0.508 86 L N 4.288 125.570 121.223 0.099 0.000 2.410 86 L HA 0.087 4.428 4.340 0.001 0.000 0.273 86 L C 0.132 177.025 176.870 0.037 0.000 1.152 86 L CA 0.025 54.879 54.840 0.023 0.000 0.855 86 L CB -0.078 41.950 42.059 -0.053 0.000 1.129 86 L HN 0.526 nan 8.230 nan 0.000 0.463 87 D N 1.621 122.032 120.400 0.019 0.000 2.443 87 D HA 0.002 4.642 4.640 0.001 0.000 0.239 87 D C -0.189 176.125 176.300 0.023 0.000 1.136 87 D CA 0.281 54.296 54.000 0.024 0.000 0.879 87 D CB 0.773 41.590 40.800 0.028 0.000 1.195 87 D HN 0.387 nan 8.370 nan 0.000 0.443 88 D N 1.905 122.342 120.400 0.062 0.000 2.483 88 D HA 0.185 4.825 4.640 0.001 0.000 0.281 88 D C -1.660 174.744 176.300 0.174 0.000 1.174 88 D CA -1.876 52.218 54.000 0.157 0.000 0.938 88 D CB 0.985 41.900 40.800 0.191 0.000 1.002 88 D HN 0.026 nan 8.370 nan 0.000 0.501 89 P HA -0.116 nan 4.420 nan 0.000 0.218 89 P C 0.783 178.130 177.300 0.079 0.000 1.149 89 P CA 0.760 63.929 63.100 0.116 0.000 0.817 89 P CB 0.395 32.161 31.700 0.109 0.000 0.785 90 K N -0.340 120.119 120.400 0.099 0.000 2.487 90 K HA 0.024 4.345 4.320 0.001 0.000 0.192 90 K C 0.516 177.119 176.600 0.004 0.000 1.027 90 K CA 0.014 56.266 56.287 -0.059 0.000 1.054 90 K CB -0.200 32.073 32.500 -0.379 0.000 0.824 90 K HN 0.153 nan 8.250 nan 0.000 0.510 91 Q N 0.301 120.156 119.800 0.092 0.000 2.411 91 Q HA -0.218 4.122 4.340 0.001 0.000 0.305 91 Q C 0.431 176.467 176.000 0.060 0.000 1.273 91 Q CA 0.192 56.046 55.803 0.085 0.000 0.895 91 Q CB -1.541 27.220 28.738 0.038 0.000 1.198 91 Q HN 0.221 nan 8.270 nan 0.000 0.470 92 S N -0.978 114.765 115.700 0.071 0.000 2.400 92 S HA -0.167 4.304 4.470 0.001 0.000 0.232 92 S C 0.850 175.345 174.600 -0.175 0.000 1.025 92 S CA 1.380 59.533 58.200 -0.079 0.000 0.993 92 S CB -0.085 63.046 63.200 -0.115 0.000 0.808 92 S HN 0.528 nan 8.310 nan 0.000 0.478 93 Y N 1.907 122.223 120.300 0.026 0.000 2.462 93 Y HA 0.337 4.888 4.550 0.001 0.000 0.293 93 Y C 1.722 177.616 175.900 -0.011 0.000 1.195 93 Y CA -0.071 58.032 58.100 0.005 0.000 1.276 93 Y CB -0.714 37.748 38.460 0.003 0.000 1.082 93 Y HN 0.347 nan 8.280 nan 0.000 0.514 94 G N 0.711 109.560 108.800 0.081 0.000 2.641 94 G HA2 -0.134 3.826 3.960 0.001 0.000 0.254 94 G HA3 -0.134 3.826 3.960 0.001 0.000 0.254 94 G C 0.013 174.936 174.900 0.038 0.000 1.315 94 G CA -0.031 45.094 45.100 0.040 0.000 0.907 94 G HN 0.716 nan 8.290 nan 0.000 0.572 95 S N -2.641 113.065 115.700 0.011 0.000 2.790 95 S HA 0.839 5.309 4.470 0.001 0.000 0.292 95 S C 0.956 175.544 174.600 -0.020 0.000 1.197 95 S CA 0.723 58.916 58.200 -0.011 0.000 0.851 95 S CB 0.996 64.187 63.200 -0.015 0.000 1.217 95 S HN 2.899 nan 8.310 nan 0.000 0.526 96 A N -0.354 122.447 122.820 -0.033 0.000 2.624 96 A HA -0.161 4.160 4.320 0.001 0.000 0.302 96 A C 0.187 177.748 177.584 -0.038 0.000 1.504 96 A CA 1.539 53.556 52.037 -0.032 0.000 0.804 96 A CB -2.328 16.664 19.000 -0.013 0.000 1.020 96 A HN 1.004 nan 8.150 nan 0.000 0.444 97 E N 0.362 120.525 120.200 -0.061 0.000 2.392 97 E HA 0.472 4.822 4.350 0.001 0.000 0.264 97 E C 0.280 176.791 176.600 -0.147 0.000 1.024 97 E CA 0.526 56.872 56.400 -0.090 0.000 0.903 97 E CB 0.318 29.971 29.700 -0.078 0.000 0.963 97 E HN 0.592 nan 8.360 nan 0.000 0.432 98 E N 2.547 122.649 120.200 -0.164 0.000 2.383 98 E HA 0.383 4.734 4.350 0.001 0.000 0.275 98 E C -0.750 175.727 176.600 -0.204 0.000 0.918 98 E CA -0.754 55.573 56.400 -0.121 0.000 0.764 98 E CB 1.587 31.367 29.700 0.133 0.000 1.252 98 E HN 0.444 nan 8.360 nan 0.000 0.449 99 I N 2.346 122.796 120.570 -0.201 0.000 2.342 99 I HA 0.259 4.430 4.170 0.001 0.000 0.291 99 I C 0.065 176.305 176.117 0.206 0.000 1.010 99 I CA -0.259 60.963 61.300 -0.131 0.000 1.308 99 I CB 0.512 38.393 38.000 -0.199 0.000 1.400 99 I HN 0.317 nan 8.210 nan 0.000 0.488 100 H N 3.608 122.699 119.070 0.035 0.000 2.573 100 H HA 0.386 4.943 4.556 0.001 0.000 0.351 100 H C -0.621 174.738 175.328 0.051 0.000 1.163 100 H CA -0.862 55.220 56.048 0.057 0.000 1.205 100 H CB 2.312 32.141 29.762 0.112 0.000 1.605 100 H HN 0.418 nan 8.280 nan 0.000 0.525 101 T N 3.985 118.600 114.554 0.102 0.000 2.753 101 T HA 0.312 4.663 4.350 0.001 0.000 0.297 101 T C 0.272 174.984 174.700 0.021 0.000 0.981 101 T CA -0.577 61.543 62.100 0.033 0.000 0.956 101 T CB -0.349 68.524 68.868 0.008 0.000 0.936 101 T HN 0.376 nan 8.240 nan 0.000 0.463 102 I N 1.194 121.732 120.570 -0.054 0.000 2.603 102 I HA 0.871 5.041 4.170 0.001 0.000 0.300 102 I C 0.163 176.193 176.117 -0.144 0.000 1.017 102 I CA -0.792 60.470 61.300 -0.063 0.000 1.098 102 I CB 2.277 40.146 38.000 -0.219 0.000 1.279 102 I HN 0.530 nan 8.210 nan 0.000 0.437 103 T N 1.290 115.809 114.554 -0.059 0.000 2.888 103 T HA 0.572 4.923 4.350 0.001 0.000 0.288 103 T C -0.165 174.511 174.700 -0.041 0.000 1.063 103 T CA -1.179 60.828 62.100 -0.156 0.000 1.010 103 T CB 1.324 70.100 68.868 -0.152 0.000 1.214 103 T HN 0.915 nan 8.240 nan 0.000 0.533 104 R N 0.316 120.770 120.500 -0.078 0.000 2.594 104 R HA 0.443 4.784 4.340 0.001 0.000 0.272 104 R C -0.310 176.054 176.300 0.106 0.000 1.074 104 R CA -0.938 55.172 56.100 0.017 0.000 1.105 104 R CB 0.165 30.461 30.300 -0.007 0.000 1.008 104 R HN 0.468 nan 8.270 nan 0.000 0.472 105 K N 1.741 122.203 120.400 0.103 0.000 2.473 105 K HA -0.024 4.297 4.320 0.001 0.000 0.277 105 K C 0.830 177.490 176.600 0.101 0.000 1.052 105 K CA 1.713 58.057 56.287 0.096 0.000 1.114 105 K CB -0.251 32.293 32.500 0.074 0.000 0.869 105 K HN 0.894 nan 8.250 nan 0.000 0.481 106 G N 3.855 112.717 108.800 0.103 0.000 2.132 106 G HA2 -0.304 3.657 3.960 0.001 0.000 0.234 106 G HA3 -0.304 3.657 3.960 0.001 0.000 0.234 106 G C 0.470 175.435 174.900 0.108 0.000 0.989 106 G CA 0.185 45.336 45.100 0.084 0.000 0.676 106 G HN 0.626 nan 8.290 nan 0.000 0.522 107 F N 1.717 121.672 119.950 0.007 0.000 2.206 107 F HA 0.112 4.640 4.527 0.001 0.000 0.298 107 F C 2.431 178.232 175.800 0.002 0.000 1.090 107 F CA 2.054 60.054 58.000 -0.000 0.000 1.323 107 F CB -0.125 38.868 39.000 -0.011 0.000 1.028 107 F HN 0.163 nan 8.300 nan 0.000 0.492 108 S N 0.757 116.486 115.700 0.048 0.000 2.400 108 S HA -0.201 4.269 4.470 0.001 0.000 0.232 108 S C 1.848 176.383 174.600 -0.109 0.000 1.025 108 S CA 1.686 59.867 58.200 -0.032 0.000 0.993 108 S CB -0.345 62.883 63.200 0.046 0.000 0.808 108 S HN 0.533 nan 8.310 nan 0.000 0.478 109 K N 0.754 121.100 120.400 -0.090 0.000 2.335 109 K HA 0.208 4.528 4.320 0.001 0.000 0.195 109 K C 1.405 177.938 176.600 -0.112 0.000 1.058 109 K CA 0.297 56.537 56.287 -0.079 0.000 0.988 109 K CB -0.086 32.394 32.500 -0.035 0.000 0.880 109 K HN 0.312 nan 8.250 nan 0.000 0.513 110 E N 1.593 121.701 120.200 -0.154 0.000 2.072 110 E HA -0.105 4.245 4.350 0.001 0.000 0.191 110 E C 0.289 176.736 176.600 -0.255 0.000 0.985 110 E CA 0.966 57.264 56.400 -0.169 0.000 0.801 110 E CB 0.148 29.767 29.700 -0.134 0.000 0.750 110 E HN 0.305 nan 8.360 nan 0.000 0.452 111 Q N -0.464 119.057 119.800 -0.463 0.000 3.021 111 Q HA 0.139 4.480 4.340 0.001 0.000 0.234 111 Q C -2.275 173.510 176.000 -0.358 0.000 0.930 111 Q CA -1.377 54.159 55.803 -0.445 0.000 0.714 111 Q CB 1.845 30.185 28.738 -0.663 0.000 1.325 111 Q HN 0.022 nan 8.270 nan 0.000 0.473 112 P HA -0.188 nan 4.420 nan 0.000 0.217 112 P C 0.995 178.273 177.300 -0.038 0.000 1.151 112 P CA 1.040 64.085 63.100 -0.092 0.000 0.828 112 P CB 0.298 31.967 31.700 -0.052 0.000 0.788 113 N N 0.004 118.700 118.700 -0.007 0.000 2.069 113 N HA -0.183 4.557 4.740 0.001 0.000 0.191 113 N C 1.602 177.165 175.510 0.089 0.000 1.031 113 N CA 1.718 54.806 53.050 0.062 0.000 0.852 113 N CB -0.295 38.255 38.487 0.106 0.000 1.018 113 N HN -0.016 nan 8.380 nan 0.000 0.423 114 A N 0.736 123.601 122.820 0.075 0.000 1.929 114 A HA 0.119 4.439 4.320 0.001 0.000 0.216 114 A C 2.361 180.001 177.584 0.094 0.000 1.176 114 A CA 1.531 53.584 52.037 0.026 0.000 0.628 114 A CB -0.728 18.277 19.000 0.008 0.000 0.816 114 A HN 0.469 nan 8.150 nan 0.000 0.444 115 A N 0.113 123.005 122.820 0.121 0.000 1.930 115 A HA -0.133 4.188 4.320 0.001 0.000 0.217 115 A C 2.043 179.672 177.584 0.076 0.000 1.175 115 A CA 2.194 54.328 52.037 0.163 0.000 0.627 115 A CB -0.425 18.652 19.000 0.128 0.000 0.815 115 A HN 0.513 nan 8.150 nan 0.000 0.443 116 K N -0.246 120.184 120.400 0.051 0.000 2.020 116 K HA -0.177 4.144 4.320 0.001 0.000 0.212 116 K C 1.809 178.439 176.600 0.050 0.000 1.050 116 K CA 1.863 58.179 56.287 0.048 0.000 0.929 116 K CB -0.522 32.008 32.500 0.050 0.000 0.714 116 K HN 0.349 nan 8.250 nan 0.000 0.443 117 L N 0.692 121.942 121.223 0.046 0.000 1.994 117 L HA -0.089 4.252 4.340 0.001 0.000 0.208 117 L C 2.020 178.873 176.870 -0.028 0.000 1.071 117 L CA 1.620 56.480 54.840 0.033 0.000 0.745 117 L CB -0.431 41.638 42.059 0.016 0.000 0.892 117 L HN 0.301 nan 8.230 nan 0.000 0.431 118 L N -0.376 120.814 121.223 -0.055 0.000 2.079 118 L HA -0.226 4.115 4.340 0.001 0.000 0.210 118 L C 2.686 179.532 176.870 -0.040 0.000 1.081 118 L CA 1.631 56.414 54.840 -0.095 0.000 0.752 118 L CB -0.852 41.161 42.059 -0.077 0.000 0.896 118 L HN 0.589 nan 8.230 nan 0.000 0.433 119 S N -1.348 114.350 115.700 -0.004 0.000 2.453 119 S HA -0.166 4.304 4.470 0.001 0.000 0.231 119 S C 1.727 176.322 174.600 -0.007 0.000 1.005 119 S CA 0.558 58.758 58.200 -0.000 0.000 0.949 119 S CB -0.101 63.111 63.200 0.020 0.000 0.774 119 S HN 0.496 nan 8.310 nan 0.000 0.510 120 Q N -0.234 119.570 119.800 0.007 0.000 2.356 120 Q HA 0.326 4.667 4.340 0.001 0.000 0.205 120 Q C -0.395 175.580 176.000 -0.042 0.000 0.901 120 Q CA -0.363 55.465 55.803 0.042 0.000 0.938 120 Q CB 0.127 28.939 28.738 0.124 0.000 1.081 120 Q HN 0.648 nan 8.270 nan 0.000 0.517 121 F N 2.536 122.229 119.950 -0.428 0.000 2.533 121 F HA 0.139 4.666 4.527 0.001 0.000 0.378 121 F C -0.334 175.138 175.800 -0.547 0.000 1.070 121 F CA 0.303 57.742 58.000 -0.936 0.000 1.172 121 F CB 0.133 38.567 39.000 -0.943 0.000 1.085 121 F HN -0.308 nan 8.300 nan 0.000 0.552 122 K N 6.470 126.381 120.400 -0.815 0.000 2.508 122 K HA 0.474 4.794 4.320 0.001 0.000 0.260 122 K C -1.581 174.994 176.600 -0.043 0.000 0.949 122 K CA -0.742 55.289 56.287 -0.427 0.000 0.834 122 K CB 2.774 35.258 32.500 -0.027 0.000 1.365 122 K HN 0.689 nan 8.250 nan 0.000 0.437 123 W N -0.666 120.497 121.300 -0.228 0.000 2.926 123 W HA 0.345 5.006 4.660 0.001 0.000 0.361 123 W C -1.081 175.418 176.519 -0.033 0.000 1.195 123 W CA -0.783 56.566 57.345 0.008 0.000 1.177 123 W CB -0.792 28.765 29.460 0.162 0.000 1.453 123 W HN 0.584 nan 8.180 nan 0.000 0.571 124 T N -1.428 113.161 114.554 0.058 0.000 2.897 124 T HA 0.300 4.650 4.350 0.001 0.000 0.278 124 T C 0.753 175.265 174.700 -0.313 0.000 0.981 124 T CA -0.251 61.791 62.100 -0.097 0.000 0.973 124 T CB 1.898 70.749 68.868 -0.028 0.000 1.092 124 T HN 0.556 nan 8.240 nan 0.000 0.543 125 Q N 0.368 120.043 119.800 -0.208 0.000 2.124 125 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 125 Q C 1.963 177.844 176.000 -0.198 0.000 0.977 125 Q CA 1.870 57.548 55.803 -0.207 0.000 0.850 125 Q CB -0.106 28.562 28.738 -0.116 0.000 0.901 125 Q HN 0.832 nan 8.270 nan 0.000 0.429 126 D N -0.211 120.110 120.400 -0.132 0.000 2.234 126 D HA -0.138 4.503 4.640 0.001 0.000 0.205 126 D C 1.160 177.406 176.300 -0.089 0.000 0.962 126 D CA 0.589 54.545 54.000 -0.073 0.000 0.855 126 D CB -0.107 40.683 40.800 -0.017 0.000 0.951 126 D HN 0.282 nan 8.370 nan 0.000 0.500 127 E N 0.394 120.498 120.200 -0.160 0.000 2.072 127 E HA -0.112 4.238 4.350 0.001 0.000 0.191 127 E C 2.221 178.532 176.600 -0.482 0.000 0.985 127 E CA 0.615 56.930 56.400 -0.142 0.000 0.801 127 E CB -0.119 29.560 29.700 -0.036 0.000 0.750 127 E HN 0.234 nan 8.360 nan 0.000 0.452 128 M N 0.132 119.134 119.600 -0.997 0.000 2.117 128 M HA -0.093 4.388 4.480 0.001 0.000 0.262 128 M C 2.158 178.275 176.300 -0.305 0.000 1.065 128 M CA 1.926 56.611 55.300 -1.025 0.000 1.114 128 M CB -0.168 31.914 32.600 -0.863 0.000 1.361 128 M HN 0.156 nan 8.290 nan 0.000 0.408 129 G N -0.064 108.638 108.800 -0.164 0.000 2.422 129 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 129 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 129 G C 1.241 176.166 174.900 0.042 0.000 1.146 129 G CA 1.076 46.174 45.100 -0.003 0.000 0.769 129 G HN 0.675 nan 8.290 nan 0.000 0.547 130 E N -0.069 120.164 120.200 0.055 0.000 2.136 130 E HA -0.200 4.150 4.350 0.001 0.000 0.202 130 E C 2.339 179.039 176.600 0.167 0.000 1.019 130 E CA 1.305 57.797 56.400 0.154 0.000 0.819 130 E CB -0.166 29.711 29.700 0.295 0.000 0.739 130 E HN 0.587 nan 8.360 nan 0.000 0.458 131 I N -0.273 120.376 120.570 0.132 0.000 2.270 131 I HA -0.212 3.959 4.170 0.001 0.000 0.239 131 I C 2.620 178.795 176.117 0.095 0.000 1.080 131 I CA 0.535 61.913 61.300 0.130 0.000 1.383 131 I CB -0.259 37.818 38.000 0.128 0.000 1.097 131 I HN 0.157 nan 8.210 nan 0.000 0.420 132 M N 0.569 120.229 119.600 0.100 0.000 2.108 132 M HA -0.275 4.205 4.480 0.001 0.000 0.257 132 M C 2.360 178.691 176.300 0.053 0.000 1.071 132 M CA 2.134 57.520 55.300 0.144 0.000 1.093 132 M CB -0.594 32.141 32.600 0.226 0.000 1.345 132 M HN 0.238 nan 8.290 nan 0.000 0.403 133 I N -0.346 120.242 120.570 0.030 0.000 2.202 133 I HA -0.257 3.913 4.170 0.001 0.000 0.242 133 I C 2.397 178.449 176.117 -0.108 0.000 1.091 133 I CA 1.278 62.534 61.300 -0.074 0.000 1.368 133 I CB -0.339 37.654 38.000 -0.011 0.000 1.058 133 I HN 0.167 nan 8.210 nan 0.000 0.410 134 K N 0.376 120.759 120.400 -0.028 0.000 2.152 134 K HA -0.125 4.195 4.320 0.001 0.000 0.206 134 K C 1.936 178.514 176.600 -0.038 0.000 1.048 134 K CA 1.072 57.347 56.287 -0.020 0.000 0.933 134 K CB -0.130 32.390 32.500 0.033 0.000 0.721 134 K HN 0.109 nan 8.250 nan 0.000 0.447 135 V N 0.398 120.295 119.914 -0.028 0.000 2.379 135 V HA -0.176 3.944 4.120 0.001 0.000 0.245 135 V C 2.103 178.147 176.094 -0.084 0.000 1.044 135 V CA 1.806 64.092 62.300 -0.023 0.000 1.036 135 V CB -0.313 31.527 31.823 0.028 0.000 0.664 135 V HN 0.328 nan 8.190 nan 0.000 0.453 136 E N 0.737 120.816 120.200 -0.202 0.000 2.204 136 E HA -0.208 4.143 4.350 0.001 0.000 0.195 136 E C 1.992 178.426 176.600 -0.277 0.000 0.990 136 E CA 1.151 57.340 56.400 -0.351 0.000 0.821 136 E CB -0.218 28.939 29.700 -0.904 0.000 0.750 136 E HN 0.663 nan 8.360 nan 0.000 0.477 137 E N -1.169 118.901 120.200 -0.216 0.000 2.472 137 E HA -0.017 4.333 4.350 0.001 0.000 0.200 137 E C 1.029 177.575 176.600 -0.091 0.000 1.046 137 E CA 0.464 56.777 56.400 -0.145 0.000 0.871 137 E CB -0.022 29.612 29.700 -0.110 0.000 0.806 137 E HN 0.443 nan 8.360 nan 0.000 0.533 138 G N 1.428 110.182 108.800 -0.077 0.000 2.176 138 G HA2 -0.248 3.713 3.960 0.001 0.000 0.232 138 G HA3 -0.248 3.713 3.960 0.001 0.000 0.232 138 G C -0.056 174.831 174.900 -0.022 0.000 0.986 138 G CA -0.240 44.835 45.100 -0.041 0.000 0.643 138 G HN 0.232 nan 8.290 nan 0.000 0.522 139 E N 1.214 121.402 120.200 -0.021 0.000 2.413 139 E HA 0.196 4.547 4.350 0.001 0.000 0.263 139 E C 0.200 176.804 176.600 0.007 0.000 1.015 139 E CA 0.040 56.438 56.400 -0.002 0.000 0.916 139 E CB 0.599 30.302 29.700 0.005 0.000 0.947 139 E HN 0.122 nan 8.360 nan 0.000 0.440 140 K N 3.731 124.138 120.400 0.012 0.000 2.379 140 K HA 0.075 4.396 4.320 0.001 0.000 0.284 140 K C -1.764 174.848 176.600 0.020 0.000 1.044 140 K CA -1.675 54.621 56.287 0.014 0.000 0.974 140 K CB 0.496 33.004 32.500 0.013 0.000 0.962 140 K HN 0.235 nan 8.250 nan 0.000 0.474 141 P HA -0.242 nan 4.420 nan 0.000 0.216 141 P C 1.038 178.345 177.300 0.012 0.000 1.154 141 P CA 1.615 64.723 63.100 0.014 0.000 0.865 141 P CB 0.233 31.927 31.700 -0.010 0.000 0.789 142 A N -0.634 122.187 122.820 0.002 0.000 1.972 142 A HA -0.210 4.110 4.320 0.001 0.000 0.219 142 A C 2.160 179.761 177.584 0.029 0.000 1.169 142 A CA 1.607 53.647 52.037 0.005 0.000 0.635 142 A CB -0.939 18.060 19.000 -0.001 0.000 0.810 142 A HN 0.136 nan 8.150 nan 0.000 0.446 143 K N -0.450 119.970 120.400 0.033 0.000 2.025 143 K HA -0.058 4.262 4.320 0.001 0.000 0.207 143 K C 1.902 178.544 176.600 0.070 0.000 1.049 143 K CA 1.434 57.748 56.287 0.045 0.000 0.933 143 K CB -0.344 32.177 32.500 0.035 0.000 0.714 143 K HN 0.315 nan 8.250 nan 0.000 0.438 144 V N 1.476 121.435 119.914 0.076 0.000 2.407 144 V HA -0.267 3.853 4.120 0.001 0.000 0.248 144 V C 2.364 178.559 176.094 0.169 0.000 1.055 144 V CA 2.005 64.375 62.300 0.117 0.000 1.049 144 V CB -0.800 31.086 31.823 0.105 0.000 0.662 144 V HN 0.347 nan 8.190 nan 0.000 0.455 145 A N 0.231 123.125 122.820 0.123 0.000 1.883 145 A HA -0.143 4.178 4.320 0.001 0.000 0.217 145 A C 2.467 180.157 177.584 0.177 0.000 1.186 145 A CA 2.279 54.396 52.037 0.133 0.000 0.624 145 A CB -0.884 18.145 19.000 0.048 0.000 0.822 145 A HN 0.578 nan 8.150 nan 0.000 0.444 146 A N -0.327 122.567 122.820 0.124 0.000 1.865 146 A HA -0.179 4.142 4.320 0.001 0.000 0.217 146 A C 1.908 179.574 177.584 0.137 0.000 1.191 146 A CA 1.784 53.889 52.037 0.114 0.000 0.623 146 A CB -0.559 18.485 19.000 0.073 0.000 0.826 146 A HN 0.471 nan 8.150 nan 0.000 0.444 147 E N -1.098 119.184 120.200 0.136 0.000 2.097 147 E HA -0.248 4.103 4.350 0.001 0.000 0.196 147 E C 1.790 178.498 176.600 0.179 0.000 1.000 147 E CA 1.675 58.153 56.400 0.130 0.000 0.804 147 E CB -0.602 29.169 29.700 0.119 0.000 0.740 147 E HN 0.834 nan 8.360 nan 0.000 0.454 148 Y N 1.425 121.813 120.300 0.147 0.000 2.145 148 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 148 Y C 2.405 178.439 175.900 0.223 0.000 1.145 148 Y CA 1.882 60.122 58.100 0.233 0.000 1.148 148 Y CB 0.005 38.608 38.460 0.239 0.000 0.981 148 Y HN -0.017 nan 8.280 nan 0.000 0.507 149 V N -1.669 118.453 119.914 0.348 0.000 2.667 149 V HA -0.145 3.976 4.120 0.001 0.000 0.252 149 V C 1.260 177.409 176.094 0.091 0.000 1.065 149 V CA 1.993 64.428 62.300 0.226 0.000 1.083 149 V CB -0.649 31.299 31.823 0.208 0.000 0.692 149 V HN 0.413 nan 8.190 nan 0.000 0.468 150 N N 0.718 119.463 118.700 0.075 0.000 2.383 150 N HA 0.063 4.804 4.740 0.001 0.000 0.192 150 N C 1.318 176.816 175.510 -0.020 0.000 1.141 150 N CA 0.850 53.915 53.050 0.026 0.000 0.851 150 N CB 0.693 39.200 38.487 0.032 0.000 0.976 150 N HN 0.720 nan 8.380 nan 0.000 0.465 151 K N -0.057 120.312 120.400 -0.051 0.000 2.363 151 K HA 0.095 4.416 4.320 0.001 0.000 0.215 151 K C 0.367 176.809 176.600 -0.264 0.000 1.179 151 K CA -0.026 56.164 56.287 -0.160 0.000 0.856 151 K CB 0.265 32.651 32.500 -0.190 0.000 1.371 151 K HN 0.102 nan 8.250 nan 0.000 0.455 152 H N 2.573 121.465 119.070 -0.298 0.000 3.319 152 H HA 0.081 4.638 4.556 0.001 0.000 0.213 152 H C 0.473 175.676 175.328 -0.210 0.000 1.782 152 H CA 0.078 55.949 56.048 -0.295 0.000 1.339 152 H CB 0.477 29.958 29.762 -0.469 0.000 1.651 152 H HN 0.206 nan 8.280 nan 0.000 0.622 153 K N 0.479 120.828 120.400 -0.086 0.000 2.113 153 K HA -0.158 4.163 4.320 0.001 0.000 0.208 153 K C 0.894 177.443 176.600 -0.085 0.000 1.047 153 K CA 1.274 57.519 56.287 -0.070 0.000 0.928 153 K CB 0.197 32.661 32.500 -0.060 0.000 0.716 153 K HN 0.394 nan 8.250 nan 0.000 0.446 154 D N 0.404 120.750 120.400 -0.089 0.000 2.194 154 D HA -0.104 4.536 4.640 0.001 0.000 0.204 154 D C 1.955 178.164 176.300 -0.151 0.000 0.964 154 D CA 0.730 54.677 54.000 -0.089 0.000 0.846 154 D CB 0.015 40.778 40.800 -0.062 0.000 0.962 154 D HN 0.242 nan 8.370 nan 0.000 0.490 155 Q N -0.182 119.487 119.800 -0.218 0.000 2.119 155 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 155 Q C 1.819 177.321 176.000 -0.831 0.000 0.972 155 Q CA 0.845 56.375 55.803 -0.456 0.000 0.847 155 Q CB 0.030 28.514 28.738 -0.424 0.000 0.903 155 Q HN 0.157 nan 8.270 nan 0.000 0.433 156 I N 0.811 121.034 120.570 -0.579 0.000 2.226 156 I HA -0.250 3.920 4.170 0.001 0.000 0.245 156 I C 2.284 178.325 176.117 -0.126 0.000 1.100 156 I CA 1.380 62.462 61.300 -0.364 0.000 1.374 156 I CB -0.732 37.201 38.000 -0.111 0.000 1.057 156 I HN 0.249 nan 8.210 nan 0.000 0.413 157 A N -0.160 122.598 122.820 -0.104 0.000 1.892 157 A HA -0.292 4.029 4.320 0.001 0.000 0.218 157 A C 2.272 179.860 177.584 0.007 0.000 1.188 157 A CA 2.047 54.068 52.037 -0.027 0.000 0.631 157 A CB -0.764 18.216 19.000 -0.032 0.000 0.822 157 A HN 0.489 nan 8.150 nan 0.000 0.447 158 E N -1.170 119.007 120.200 -0.039 0.000 2.048 158 E HA -0.260 4.091 4.350 0.001 0.000 0.202 158 E C 1.913 178.642 176.600 0.215 0.000 1.021 158 E CA 1.686 58.119 56.400 0.055 0.000 0.825 158 E CB -0.313 29.400 29.700 0.021 0.000 0.756 158 E HN 0.872 nan 8.360 nan 0.000 0.454 159 W N 0.329 121.670 121.300 0.068 0.000 2.338 159 W HA -0.111 4.550 4.660 0.001 0.000 0.304 159 W C 2.416 178.968 176.519 0.054 0.000 1.212 159 W CA 1.713 59.101 57.345 0.071 0.000 1.264 159 W CB -1.394 28.122 29.460 0.094 0.000 1.142 159 W HN 0.165 nan 8.180 nan 0.000 0.512 160 T N -1.503 113.210 114.554 0.265 0.000 3.188 160 T HA 0.135 4.486 4.350 0.001 0.000 0.250 160 T C 0.522 175.293 174.700 0.118 0.000 1.077 160 T CA -0.325 61.877 62.100 0.170 0.000 0.967 160 T CB -0.105 68.847 68.868 0.140 0.000 1.006 160 T HN -0.162 nan 8.240 nan 0.000 0.552 161 K N 2.023 122.493 120.400 0.117 0.000 2.436 161 K HA 0.374 4.694 4.320 0.001 0.000 0.282 161 K C 1.340 177.984 176.600 0.072 0.000 1.044 161 K CA 0.986 57.322 56.287 0.082 0.000 1.028 161 K CB -0.662 31.886 32.500 0.080 0.000 0.919 161 K HN 0.339 nan 8.250 nan 0.000 0.474 162 G N 2.573 111.407 108.800 0.056 0.000 2.283 162 G HA2 -0.216 3.745 3.960 0.001 0.000 0.280 162 G HA3 -0.216 3.745 3.960 0.001 0.000 0.280 162 G C -0.394 174.539 174.900 0.054 0.000 1.029 162 G CA 0.316 45.445 45.100 0.048 0.000 0.840 162 G HN 0.493 nan 8.290 nan 0.000 0.505 163 V N 1.541 121.494 119.914 0.066 0.000 2.334 163 V HA 0.373 4.493 4.120 0.001 0.000 0.281 163 V C 0.481 176.618 176.094 0.072 0.000 1.016 163 V CA -1.130 61.217 62.300 0.078 0.000 0.832 163 V CB 1.585 33.470 31.823 0.104 0.000 0.999 163 V HN 0.388 nan 8.190 nan 0.000 0.439 164 Q N 3.093 122.928 119.800 0.059 0.000 2.471 164 Q HA 0.353 4.694 4.340 0.001 0.000 0.223 164 Q C -0.119 175.904 176.000 0.039 0.000 1.045 164 Q CA -0.064 55.762 55.803 0.038 0.000 0.956 164 Q CB 1.085 29.834 28.738 0.018 0.000 1.249 164 Q HN 0.570 nan 8.270 nan 0.000 0.549 165 K N 0.356 120.758 120.400 0.004 0.000 2.098 165 K HA 0.475 4.796 4.320 0.001 0.000 0.261 165 K C -0.148 176.389 176.600 -0.106 0.000 0.987 165 K CA -0.548 55.719 56.287 -0.033 0.000 0.916 165 K CB 1.302 33.788 32.500 -0.025 0.000 1.039 165 K HN 0.467 nan 8.250 nan 0.000 0.455 166 V N -1.192 118.588 119.914 -0.223 0.000 3.046 166 V HA 0.480 4.601 4.120 0.001 0.000 0.316 166 V C -0.623 175.327 176.094 -0.241 0.000 1.104 166 V CA -1.059 61.058 62.300 -0.306 0.000 1.006 166 V CB 1.853 33.294 31.823 -0.637 0.000 1.058 166 V HN 0.517 nan 8.190 nan 0.000 0.440 167 K N 2.209 122.499 120.400 -0.183 0.000 2.535 167 K HA 0.457 4.777 4.320 0.001 0.000 0.242 167 K C 0.914 177.445 176.600 -0.115 0.000 1.210 167 K CA 0.324 56.539 56.287 -0.121 0.000 1.178 167 K CB 0.014 32.467 32.500 -0.078 0.000 1.778 167 K HN 1.627 nan 8.250 nan 0.000 0.372 168 G N 1.793 110.511 108.800 -0.136 0.000 2.147 168 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 168 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 168 G C -0.285 174.581 174.900 -0.056 0.000 1.005 168 G CA -0.208 44.846 45.100 -0.077 0.000 0.713 168 G HN 0.483 nan 8.290 nan 0.000 0.515 169 D N 0.620 120.947 120.400 -0.122 0.000 2.506 169 D HA 0.341 4.982 4.640 0.001 0.000 0.234 169 D C 0.972 177.361 176.300 0.148 0.000 1.143 169 D CA 0.693 54.684 54.000 -0.015 0.000 0.871 169 D CB 0.539 41.296 40.800 -0.072 0.000 1.190 169 D HN 0.394 nan 8.370 nan 0.000 0.459 170 K N 1.687 122.170 120.400 0.137 0.000 2.205 170 K HA 0.552 4.872 4.320 0.001 0.000 0.279 170 K C -0.333 176.372 176.600 0.176 0.000 1.027 170 K CA -0.502 55.867 56.287 0.137 0.000 0.932 170 K CB 1.314 33.861 32.500 0.079 0.000 1.032 170 K HN 0.411 nan 8.250 nan 0.000 0.466 171 I N 1.654 122.301 120.570 0.129 0.000 2.607 171 I HA 0.163 4.334 4.170 0.001 0.000 0.290 171 I C -1.565 174.549 176.117 -0.004 0.000 1.129 171 I CA -0.516 60.826 61.300 0.070 0.000 1.042 171 I CB 1.833 39.835 38.000 0.004 0.000 1.242 171 I HN 0.630 nan 8.210 nan 0.000 0.421 172 N N 7.697 126.372 118.700 -0.041 0.000 2.511 172 N HA 0.484 5.225 4.740 0.001 0.000 0.249 172 N C -1.573 173.861 175.510 -0.127 0.000 0.971 172 N CA -0.609 52.401 53.050 -0.067 0.000 0.938 172 N CB 0.872 39.325 38.487 -0.056 0.000 1.131 172 N HN 0.515 nan 8.380 nan 0.000 0.505 173 L N 2.980 124.139 121.223 -0.107 0.000 2.257 173 L HA 0.517 4.857 4.340 0.001 0.000 0.290 173 L C 0.321 177.163 176.870 -0.046 0.000 1.044 173 L CA -0.751 54.013 54.840 -0.125 0.000 0.810 173 L CB 1.347 43.321 42.059 -0.142 0.000 1.193 173 L HN 0.494 nan 8.230 nan 0.000 0.425 174 A N 4.546 127.304 122.820 -0.103 0.000 2.328 174 A HA 0.587 4.908 4.320 0.001 0.000 0.284 174 A C -0.901 176.669 177.584 -0.022 0.000 1.160 174 A CA -0.241 51.735 52.037 -0.101 0.000 0.818 174 A CB 0.209 19.088 19.000 -0.202 0.000 1.087 174 A HN 0.677 nan 8.150 nan 0.000 0.504 175 Y N 0.314 120.529 120.300 -0.142 0.000 2.512 175 Y HA 0.691 5.241 4.550 0.001 0.000 0.348 175 Y C -0.819 175.018 175.900 -0.105 0.000 0.990 175 Y CA -1.515 56.522 58.100 -0.105 0.000 1.033 175 Y CB 1.058 39.476 38.460 -0.069 0.000 1.259 175 Y HN 0.340 nan 8.280 nan 0.000 0.461 176 V N 2.828 122.727 119.914 -0.025 0.000 2.509 176 V HA 0.493 4.614 4.120 0.001 0.000 0.284 176 V C 0.735 176.798 176.094 -0.052 0.000 1.047 176 V CA -0.228 61.988 62.300 -0.141 0.000 0.952 176 V CB 1.225 33.030 31.823 -0.030 0.000 0.988 176 V HN 1.034 nan 8.190 nan 0.000 0.469 177 A N 4.747 127.409 122.820 -0.264 0.000 2.604 177 A HA 0.178 4.498 4.320 0.001 0.000 0.248 177 A C -0.044 177.445 177.584 -0.159 0.000 1.466 177 A CA -0.395 51.586 52.037 -0.093 0.000 1.222 177 A CB -0.721 18.201 19.000 -0.130 0.000 0.945 177 A HN 0.795 nan 8.150 nan 0.000 0.600 178 W N -0.376 120.991 121.300 0.112 0.000 2.251 178 W HA 0.292 4.953 4.660 0.001 0.000 0.329 178 W C 0.535 177.175 176.519 0.202 0.000 1.234 178 W CA -0.914 56.505 57.345 0.124 0.000 1.228 178 W CB 0.564 30.019 29.460 -0.008 0.000 1.135 178 W HN 0.321 nan 8.180 nan 0.000 0.576 179 D N 0.457 121.157 120.400 0.500 0.000 2.182 179 D HA -0.200 4.441 4.640 0.001 0.000 0.201 179 D C 2.187 178.687 176.300 0.333 0.000 0.986 179 D CA 2.011 56.231 54.000 0.368 0.000 0.847 179 D CB -0.425 40.589 40.800 0.356 0.000 0.942 179 D HN 0.362 nan 8.370 nan 0.000 0.467 180 S N 0.756 116.697 115.700 0.401 0.000 2.356 180 S HA -0.168 4.302 4.470 0.001 0.000 0.223 180 S C 1.824 176.668 174.600 0.408 0.000 1.032 180 S CA 0.918 59.364 58.200 0.410 0.000 1.005 180 S CB -0.267 63.262 63.200 0.549 0.000 0.867 180 S HN 0.068 nan 8.310 nan 0.000 0.449 181 E N 1.106 121.552 120.200 0.410 0.000 2.371 181 E HA 0.289 4.640 4.350 0.001 0.000 0.194 181 E C 1.790 178.508 176.600 0.196 0.000 1.012 181 E CA 0.236 56.840 56.400 0.340 0.000 0.860 181 E CB -0.409 29.519 29.700 0.380 0.000 0.811 181 E HN 0.611 nan 8.360 nan 0.000 0.502 182 I N 0.315 120.996 120.570 0.185 0.000 2.315 182 I HA -0.233 3.937 4.170 0.001 0.000 0.248 182 I C 2.176 178.317 176.117 0.040 0.000 1.117 182 I CA 0.844 62.165 61.300 0.034 0.000 1.404 182 I CB -0.319 37.736 38.000 0.092 0.000 1.071 182 I HN 0.102 nan 8.210 nan 0.000 0.419 183 A N 1.380 124.300 122.820 0.166 0.000 1.835 183 A HA -0.236 4.085 4.320 0.001 0.000 0.215 183 A C 2.563 180.274 177.584 0.212 0.000 1.199 183 A CA 2.527 54.702 52.037 0.229 0.000 0.615 183 A CB -1.061 18.137 19.000 0.330 0.000 0.838 183 A HN 0.491 nan 8.150 nan 0.000 0.444 184 S N -0.694 115.177 115.700 0.285 0.000 2.356 184 S HA -0.165 4.306 4.470 0.001 0.000 0.223 184 S C 1.858 176.292 174.600 -0.275 0.000 1.032 184 S CA 2.010 60.233 58.200 0.038 0.000 1.005 184 S CB -1.414 61.942 63.200 0.261 0.000 0.867 184 S HN 0.529 nan 8.310 nan 0.000 0.449 185 T N 2.639 117.084 114.554 -0.181 0.000 2.788 185 T HA -0.027 4.324 4.350 0.001 0.000 0.268 185 T C 1.649 176.165 174.700 -0.306 0.000 1.044 185 T CA 1.698 63.630 62.100 -0.280 0.000 1.139 185 T CB -0.635 68.065 68.868 -0.281 0.000 0.867 185 T HN 0.487 nan 8.240 nan 0.000 0.454 186 N N 0.568 119.120 118.700 -0.248 0.000 2.171 186 N HA -0.015 4.726 4.740 0.001 0.000 0.184 186 N C 1.852 177.265 175.510 -0.162 0.000 1.021 186 N CA 0.523 53.459 53.050 -0.190 0.000 0.854 186 N CB -0.628 37.782 38.487 -0.127 0.000 0.994 186 N HN 0.137 nan 8.380 nan 0.000 0.426 187 V N 0.838 120.638 119.914 -0.189 0.000 2.295 187 V HA -0.159 3.962 4.120 0.001 0.000 0.246 187 V C 1.844 177.808 176.094 -0.217 0.000 1.049 187 V CA 1.349 63.549 62.300 -0.166 0.000 1.024 187 V CB -0.359 31.313 31.823 -0.251 0.000 0.648 187 V HN 0.207 nan 8.190 nan 0.000 0.447 188 I N 1.021 121.306 120.570 -0.474 0.000 2.252 188 I HA -0.106 4.064 4.170 0.001 0.000 0.245 188 I C 2.697 178.633 176.117 -0.302 0.000 1.102 188 I CA 1.756 62.738 61.300 -0.529 0.000 1.385 188 I CB -1.994 35.461 38.000 -0.908 0.000 1.064 188 I HN 0.428 nan 8.210 nan 0.000 0.414 189 G N 0.673 109.315 108.800 -0.265 0.000 2.469 189 G HA2 -0.300 3.660 3.960 0.001 0.000 0.219 189 G HA3 -0.300 3.660 3.960 0.001 0.000 0.219 189 G C 1.855 176.699 174.900 -0.093 0.000 1.150 189 G CA 0.653 45.650 45.100 -0.172 0.000 0.763 189 G HN 0.209 nan 8.290 nan 0.000 0.561 190 K N 0.257 120.616 120.400 -0.068 0.000 2.057 190 K HA 0.009 4.330 4.320 0.001 0.000 0.206 190 K C 2.750 179.366 176.600 0.027 0.000 1.050 190 K CA 0.889 57.173 56.287 -0.004 0.000 0.935 190 K CB -0.651 31.865 32.500 0.026 0.000 0.715 190 K HN 0.256 nan 8.250 nan 0.000 0.439 191 V N 1.812 121.741 119.914 0.024 0.000 2.332 191 V HA -0.258 3.862 4.120 0.001 0.000 0.248 191 V C 2.496 178.629 176.094 0.066 0.000 1.055 191 V CA 1.530 63.873 62.300 0.072 0.000 1.038 191 V CB -0.418 31.474 31.823 0.114 0.000 0.651 191 V HN 0.212 nan 8.190 nan 0.000 0.450 192 L N -0.483 120.745 121.223 0.007 0.000 2.083 192 L HA -0.183 4.158 4.340 0.001 0.000 0.209 192 L C 2.572 179.551 176.870 0.181 0.000 1.083 192 L CA 1.622 56.492 54.840 0.050 0.000 0.752 192 L CB -0.544 41.424 42.059 -0.151 0.000 0.899 192 L HN 0.371 nan 8.230 nan 0.000 0.433 193 E N -0.203 120.054 120.200 0.095 0.000 2.106 193 E HA -0.209 4.141 4.350 0.001 0.000 0.192 193 E C 1.600 178.251 176.600 0.086 0.000 0.984 193 E CA 1.100 57.555 56.400 0.092 0.000 0.806 193 E CB -0.007 29.722 29.700 0.049 0.000 0.750 193 E HN 0.431 nan 8.360 nan 0.000 0.458 194 D N 0.292 120.741 120.400 0.081 0.000 2.263 194 D HA -0.109 4.532 4.640 0.001 0.000 0.208 194 D C 1.408 177.756 176.300 0.081 0.000 0.971 194 D CA 0.569 54.613 54.000 0.072 0.000 0.867 194 D CB 0.112 40.956 40.800 0.073 0.000 0.929 194 D HN 0.066 nan 8.370 nan 0.000 0.492 195 L N -0.701 120.597 121.223 0.126 0.000 2.558 195 L HA 0.246 4.587 4.340 0.001 0.000 0.225 195 L C 1.436 178.337 176.870 0.051 0.000 1.128 195 L CA 0.631 55.554 54.840 0.137 0.000 0.868 195 L CB -0.214 42.008 42.059 0.272 0.000 1.006 195 L HN 0.174 nan 8.230 nan 0.000 0.454 196 G N -1.960 106.867 108.800 0.044 0.000 2.130 196 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 196 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 196 G C -0.040 174.797 174.900 -0.104 0.000 0.999 196 G CA -0.271 44.803 45.100 -0.044 0.000 0.686 196 G HN 0.241 nan 8.290 nan 0.000 0.515 197 Y N 0.283 120.587 120.300 0.007 0.000 2.320 197 Y HA 0.508 5.059 4.550 0.001 0.000 0.324 197 Y C 0.880 176.782 175.900 0.004 0.000 1.190 197 Y CA -0.489 57.616 58.100 0.008 0.000 1.215 197 Y CB 1.144 39.610 38.460 0.010 0.000 1.221 197 Y HN 0.175 nan 8.280 nan 0.000 0.486 198 E N 3.058 123.361 120.200 0.171 0.000 2.001 198 E HA 0.308 4.658 4.350 0.001 0.000 0.279 198 E C -1.540 175.121 176.600 0.101 0.000 1.045 198 E CA -0.326 56.135 56.400 0.102 0.000 0.833 198 E CB 0.394 30.132 29.700 0.064 0.000 1.077 198 E HN 0.404 nan 8.360 nan 0.000 0.397 199 V N 4.299 124.254 119.914 0.068 0.000 2.394 199 V HA 0.258 4.379 4.120 0.001 0.000 0.282 199 V C 0.264 176.363 176.094 0.009 0.000 1.031 199 V CA -0.601 61.715 62.300 0.027 0.000 0.881 199 V CB 1.585 33.406 31.823 -0.004 0.000 0.982 199 V HN 0.601 nan 8.190 nan 0.000 0.451 200 T N 6.517 121.071 114.554 0.000 0.000 2.824 200 T HA 0.667 5.018 4.350 0.001 0.000 0.280 200 T C -0.369 174.330 174.700 -0.002 0.000 0.995 200 T CA -0.327 61.774 62.100 0.002 0.000 1.009 200 T CB 1.036 69.906 68.868 0.002 0.000 0.955 200 T HN 0.394 nan 8.240 nan 0.000 0.452 201 L N 3.147 124.388 121.223 0.030 0.000 2.280 201 L HA 0.451 4.791 4.340 0.001 0.000 0.287 201 L C 0.254 177.230 176.870 0.178 0.000 1.023 201 L CA -0.710 54.196 54.840 0.110 0.000 0.819 201 L CB 1.256 43.357 42.059 0.070 0.000 1.212 201 L HN 0.559 nan 8.230 nan 0.000 0.420 202 T N 2.661 117.275 114.554 0.099 0.000 2.743 202 T HA 0.210 4.560 4.350 0.001 0.000 0.292 202 T C -0.225 174.306 174.700 -0.282 0.000 0.972 202 T CA -0.331 61.740 62.100 -0.048 0.000 0.967 202 T CB 1.229 70.047 68.868 -0.084 0.000 0.926 202 T HN 0.491 nan 8.240 nan 0.000 0.459 203 Q N 3.136 122.666 119.800 -0.450 0.000 2.288 203 Q HA 0.566 4.907 4.340 0.001 0.000 0.254 203 Q C -0.674 175.039 176.000 -0.478 0.000 0.932 203 Q CA -0.454 54.832 55.803 -0.861 0.000 0.902 203 Q CB 0.606 28.933 28.738 -0.684 0.000 1.203 203 Q HN 0.639 nan 8.270 nan 0.000 0.415 204 V N -0.180 119.449 119.914 -0.474 0.000 3.242 204 V HA 0.454 4.574 4.120 0.001 0.000 0.298 204 V C -0.853 175.069 176.094 -0.286 0.000 1.352 204 V CA -1.252 60.865 62.300 -0.305 0.000 1.052 204 V CB 1.653 33.327 31.823 -0.249 0.000 1.101 204 V HN 0.829 nan 8.190 nan 0.000 0.446 205 E N 1.050 121.122 120.200 -0.214 0.000 2.392 205 E HA 0.573 4.924 4.350 0.001 0.000 0.256 205 E C 0.282 176.783 176.600 -0.166 0.000 1.145 205 E CA -0.113 56.179 56.400 -0.180 0.000 0.929 205 E CB 1.054 30.683 29.700 -0.118 0.000 0.998 205 E HN 1.120 nan 8.360 nan 0.000 0.442 206 A N 1.093 123.850 122.820 -0.104 0.000 2.488 206 A HA 0.432 4.752 4.320 0.001 0.000 0.249 206 A C 0.989 178.349 177.584 -0.374 0.000 1.083 206 A CA 0.736 52.670 52.037 -0.172 0.000 0.768 206 A CB -0.337 18.677 19.000 0.025 0.000 1.017 206 A HN 0.766 nan 8.150 nan 0.000 0.496 207 G N 2.917 111.366 108.800 -0.584 0.000 3.700 207 G HA2 -0.189 3.772 3.960 0.001 0.000 0.211 207 G HA3 -0.189 3.772 3.960 0.001 0.000 0.211 207 G C -1.049 173.771 174.900 -0.132 0.000 1.777 207 G CA 0.183 44.997 45.100 -0.476 0.000 1.460 207 G HN 0.545 nan 8.290 nan 0.000 0.615 208 P HA -0.124 nan 4.420 nan 0.000 0.217 208 P C 2.068 179.274 177.300 -0.156 0.000 1.151 208 P CA 2.226 65.267 63.100 -0.100 0.000 0.849 208 P CB -0.120 31.516 31.700 -0.107 0.000 0.787 209 M N -2.076 117.396 119.600 -0.214 0.000 2.067 209 M HA -0.158 4.322 4.480 0.001 0.000 0.260 209 M C 1.771 177.848 176.300 -0.373 0.000 1.069 209 M CA 2.007 57.123 55.300 -0.307 0.000 1.117 209 M CB -1.203 31.180 32.600 -0.362 0.000 1.334 209 M HN -0.040 nan 8.290 nan 0.000 0.407 210 W N 0.712 121.785 121.300 -0.378 0.000 2.358 210 W HA -0.144 4.517 4.660 0.001 0.000 0.303 210 W C 2.353 178.522 176.519 -0.584 0.000 1.208 210 W CA 1.994 59.102 57.345 -0.393 0.000 1.274 210 W CB -0.983 28.335 29.460 -0.238 0.000 1.138 210 W HN 0.243 nan 8.180 nan 0.000 0.515 211 T N 0.100 114.533 114.554 -0.203 0.000 2.708 211 T HA -0.229 4.122 4.350 0.001 0.000 0.266 211 T C 1.995 176.538 174.700 -0.261 0.000 1.037 211 T CA 1.895 63.831 62.100 -0.272 0.000 1.146 211 T CB -0.974 67.890 68.868 -0.007 0.000 0.865 211 T HN 0.184 nan 8.240 nan 0.000 0.435 212 A N 1.657 124.354 122.820 -0.205 0.000 1.917 212 A HA -0.103 4.217 4.320 0.001 0.000 0.219 212 A C 2.286 179.748 177.584 -0.202 0.000 1.182 212 A CA 1.343 53.272 52.037 -0.181 0.000 0.633 212 A CB -0.741 18.151 19.000 -0.180 0.000 0.819 212 A HN 0.412 nan 8.150 nan 0.000 0.448 213 I N -0.335 120.072 120.570 -0.271 0.000 2.202 213 I HA -0.209 3.962 4.170 0.001 0.000 0.242 213 I C 2.935 178.945 176.117 -0.179 0.000 1.091 213 I CA 1.534 62.684 61.300 -0.251 0.000 1.368 213 I CB -1.580 36.206 38.000 -0.357 0.000 1.058 213 I HN 0.370 nan 8.210 nan 0.000 0.410 214 A N 0.558 123.213 122.820 -0.274 0.000 2.015 214 A HA -0.142 4.179 4.320 0.001 0.000 0.219 214 A C 1.938 179.461 177.584 -0.102 0.000 1.163 214 A CA 1.941 53.852 52.037 -0.211 0.000 0.646 214 A CB -0.925 17.694 19.000 -0.636 0.000 0.806 214 A HN 0.549 nan 8.150 nan 0.000 0.448 215 T N -4.708 109.772 114.554 -0.122 0.000 3.243 215 T HA 0.444 4.795 4.350 0.001 0.000 0.264 215 T C 1.242 175.919 174.700 -0.039 0.000 1.000 215 T CA 0.846 62.917 62.100 -0.048 0.000 0.901 215 T CB -0.083 68.763 68.868 -0.036 0.000 1.083 215 T HN 1.520 nan 8.240 nan 0.000 0.559 216 G N 2.033 110.807 108.800 -0.044 0.000 2.205 216 G HA2 -0.388 3.572 3.960 0.001 0.000 0.269 216 G HA3 -0.388 3.572 3.960 0.001 0.000 0.269 216 G C 1.170 176.048 174.900 -0.037 0.000 0.977 216 G CA 0.974 46.059 45.100 -0.025 0.000 0.652 216 G HN 1.212 nan 8.290 nan 0.000 0.539 217 S N -0.966 114.699 115.700 -0.058 0.000 2.607 217 S HA 0.651 5.121 4.470 0.001 0.000 0.224 217 S C 0.927 175.480 174.600 -0.078 0.000 0.969 217 S CA 1.222 59.388 58.200 -0.057 0.000 0.927 217 S CB 0.277 63.443 63.200 -0.057 0.000 0.772 217 S HN 1.942 nan 8.310 nan 0.000 0.533 218 A N 0.343 123.098 122.820 -0.108 0.000 2.475 218 A HA 0.646 4.967 4.320 0.001 0.000 0.301 218 A C -0.097 177.381 177.584 -0.175 0.000 1.059 218 A CA -0.646 51.309 52.037 -0.138 0.000 0.710 218 A CB 1.018 19.915 19.000 -0.173 0.000 1.288 218 A HN 0.089 nan 8.150 nan 0.000 0.408 219 D N 0.622 120.890 120.400 -0.220 0.000 2.110 219 D HA 0.316 4.956 4.640 0.001 0.000 0.202 219 D C 0.890 176.813 176.300 -0.628 0.000 0.975 219 D CA 2.097 55.855 54.000 -0.403 0.000 0.839 219 D CB 0.156 40.721 40.800 -0.391 0.000 0.996 219 D HN 0.833 nan 8.370 nan 0.000 0.464 220 A N -0.670 121.851 122.820 -0.500 0.000 2.587 220 A HA 0.601 4.921 4.320 0.001 0.000 0.293 220 A C -1.094 176.297 177.584 -0.323 0.000 1.087 220 A CA -0.449 51.312 52.037 -0.461 0.000 0.692 220 A CB 2.238 20.915 19.000 -0.538 0.000 1.291 220 A HN -0.040 nan 8.150 nan 0.000 0.407 221 S N -0.388 115.136 115.700 -0.294 0.000 2.536 221 S HA 0.619 5.090 4.470 0.001 0.000 0.271 221 S C -0.952 173.548 174.600 -0.167 0.000 1.134 221 S CA -0.509 57.548 58.200 -0.238 0.000 0.897 221 S CB 0.969 63.974 63.200 -0.326 0.000 1.094 221 S HN 0.765 nan 8.310 nan 0.000 0.473 222 L N 3.331 124.504 121.223 -0.083 0.000 3.141 222 L HA 0.409 4.749 4.340 0.001 0.000 0.267 222 L C 0.676 177.636 176.870 0.151 0.000 1.281 222 L CA -0.135 54.715 54.840 0.016 0.000 1.037 222 L CB 0.663 42.702 42.059 -0.034 0.000 1.407 222 L HN 0.522 nan 8.230 nan 0.000 0.566 223 S N 0.169 115.942 115.700 0.121 0.000 2.629 223 S HA 0.316 4.787 4.470 0.001 0.000 0.236 223 S C 0.917 175.767 174.600 0.416 0.000 1.010 223 S CA -0.274 58.092 58.200 0.276 0.000 0.981 223 S CB 0.727 64.025 63.200 0.164 0.000 0.919 223 S HN 0.326 nan 8.310 nan 0.000 0.514 224 A N 1.559 124.555 122.820 0.294 0.000 2.395 224 A HA 0.411 4.731 4.320 0.001 0.000 0.286 224 A C -0.983 176.932 177.584 0.551 0.000 1.193 224 A CA -0.040 52.277 52.037 0.467 0.000 0.852 224 A CB -0.209 18.918 19.000 0.211 0.000 1.118 224 A HN 0.490 nan 8.150 nan 0.000 0.524 225 W N 3.405 124.828 121.300 0.204 0.000 2.278 225 W HA 0.579 5.239 4.660 0.000 0.000 0.317 225 W C -0.863 175.586 176.519 -0.117 0.000 1.030 225 W CA -0.407 56.893 57.345 -0.075 0.000 1.334 225 W CB 1.201 30.501 29.460 -0.267 0.000 1.215 225 W HN 0.327 nan 8.180 nan 0.000 0.405 226 L N 6.274 127.475 121.223 -0.037 0.000 2.371 226 L HA 0.533 4.873 4.340 0.001 0.000 0.262 226 L C -1.427 175.357 176.870 -0.143 0.000 1.006 226 L CA -2.806 51.962 54.840 -0.119 0.000 0.818 226 L CB 2.293 44.160 42.059 -0.320 0.000 1.354 226 L HN 0.095 nan 8.230 nan 0.000 0.415 227 P HA 0.074 nan 4.420 nan 0.000 0.239 227 P C 0.424 177.722 177.300 -0.004 0.000 1.188 227 P CA 0.631 63.716 63.100 -0.024 0.000 0.794 227 P CB 0.601 32.298 31.700 -0.006 0.000 0.937 228 N N -0.228 118.473 118.700 0.001 0.000 2.250 228 N HA -0.039 4.702 4.740 0.001 0.000 0.181 228 N C 1.557 177.066 175.510 -0.003 0.000 1.017 228 N CA 1.470 54.524 53.050 0.006 0.000 0.866 228 N CB -0.841 37.664 38.487 0.030 0.000 0.985 228 N HN 0.125 nan 8.380 nan 0.000 0.429 229 T N 0.048 114.596 114.554 -0.009 0.000 2.812 229 T HA -0.048 4.303 4.350 0.001 0.000 0.264 229 T C 0.779 175.432 174.700 -0.078 0.000 1.042 229 T CA 1.118 63.156 62.100 -0.104 0.000 1.140 229 T CB -0.202 68.535 68.868 -0.218 0.000 0.870 229 T HN 0.454 nan 8.240 nan 0.000 0.445 230 H N 0.189 119.318 119.070 0.099 0.000 2.481 230 H HA 0.368 4.925 4.556 0.001 0.000 0.273 230 H C 1.595 176.837 175.328 -0.143 0.000 1.145 230 H CA -0.473 55.597 56.048 0.037 0.000 0.964 230 H CB 0.482 30.378 29.762 0.224 0.000 1.722 230 H HN 0.072 nan 8.280 nan 0.000 0.573 231 K N 1.380 121.760 120.400 -0.034 0.000 2.015 231 K HA -0.239 4.081 4.320 0.001 0.000 0.216 231 K C 2.177 178.682 176.600 -0.159 0.000 1.052 231 K CA 1.670 57.908 56.287 -0.081 0.000 0.937 231 K CB -0.103 32.348 32.500 -0.081 0.000 0.719 231 K HN 0.419 nan 8.250 nan 0.000 0.446 232 A N 0.189 122.858 122.820 -0.251 0.000 1.873 232 A HA -0.161 4.159 4.320 0.001 0.000 0.215 232 A C 2.022 179.377 177.584 -0.382 0.000 1.186 232 A CA 1.402 53.243 52.037 -0.328 0.000 0.616 232 A CB -0.835 17.913 19.000 -0.420 0.000 0.823 232 A HN 0.379 nan 8.150 nan 0.000 0.442 233 Y N 0.059 120.103 120.300 -0.426 0.000 2.145 233 Y HA -0.114 4.437 4.550 0.001 0.000 0.286 233 Y C 2.966 178.352 175.900 -0.856 0.000 1.145 233 Y CA 0.580 58.228 58.100 -0.754 0.000 1.148 233 Y CB -1.040 36.608 38.460 -1.352 0.000 0.981 233 Y HN 0.319 nan 8.280 nan 0.000 0.507 234 A N 0.045 122.455 122.820 -0.684 0.000 1.902 234 A HA -0.112 4.208 4.320 0.001 0.000 0.217 234 A C 2.506 180.100 177.584 0.018 0.000 1.181 234 A CA 1.919 53.776 52.037 -0.299 0.000 0.623 234 A CB -1.264 17.700 19.000 -0.060 0.000 0.818 234 A HN 0.399 nan 8.150 nan 0.000 0.443 235 A N -0.078 122.696 122.820 -0.078 0.000 1.865 235 A HA -0.219 4.101 4.320 0.001 0.000 0.217 235 A C 2.145 179.684 177.584 -0.075 0.000 1.191 235 A CA 2.133 54.137 52.037 -0.055 0.000 0.623 235 A CB -0.600 18.344 19.000 -0.094 0.000 0.826 235 A HN 0.542 nan 8.150 nan 0.000 0.444 236 K N -1.817 118.469 120.400 -0.189 0.000 2.113 236 K HA -0.192 4.129 4.320 0.001 0.000 0.208 236 K C -0.032 176.352 176.600 -0.361 0.000 1.047 236 K CA 1.638 57.719 56.287 -0.343 0.000 0.928 236 K CB -0.221 31.952 32.500 -0.544 0.000 0.716 236 K HN 0.574 nan 8.250 nan 0.000 0.446 237 Y N 0.565 120.941 120.300 0.127 0.000 2.722 237 Y HA 0.205 4.756 4.550 0.001 0.000 0.314 237 Y C 1.062 177.128 175.900 0.277 0.000 1.008 237 Y CA -0.658 57.589 58.100 0.244 0.000 1.294 237 Y CB 0.512 39.206 38.460 0.389 0.000 1.231 237 Y HN -0.073 nan 8.280 nan 0.000 0.558 238 K N 0.801 121.332 120.400 0.218 0.000 2.020 238 K HA -0.135 4.186 4.320 0.001 0.000 0.212 238 K C 1.597 178.188 176.600 -0.014 0.000 1.050 238 K CA 1.702 58.049 56.287 0.100 0.000 0.929 238 K CB -0.441 32.084 32.500 0.043 0.000 0.714 238 K HN 0.609 nan 8.250 nan 0.000 0.443 239 G N 0.246 109.062 108.800 0.028 0.000 3.605 239 G HA2 0.093 4.054 3.960 0.001 0.000 0.277 239 G HA3 0.093 4.054 3.960 0.001 0.000 0.277 239 G C 0.577 175.487 174.900 0.017 0.000 1.093 239 G CA -0.310 44.781 45.100 -0.015 0.000 0.821 239 G HN 0.233 nan 8.290 nan 0.000 0.532 240 K N -0.189 120.262 120.400 0.086 0.000 2.447 240 K HA 0.245 4.566 4.320 0.001 0.000 0.205 240 K C -0.427 176.297 176.600 0.207 0.000 1.059 240 K CA -0.370 56.012 56.287 0.158 0.000 1.065 240 K CB 0.818 33.466 32.500 0.247 0.000 0.885 240 K HN 0.526 nan 8.250 nan 0.000 0.545 241 Y N -1.995 118.384 120.300 0.132 0.000 2.669 241 Y HA 0.590 5.140 4.550 0.001 0.000 0.335 241 Y C -1.461 174.498 175.900 0.098 0.000 1.116 241 Y CA -1.554 56.605 58.100 0.098 0.000 1.081 241 Y CB 1.105 39.641 38.460 0.126 0.000 1.297 241 Y HN -0.276 nan 8.280 nan 0.000 0.484 242 D N 1.152 121.734 120.400 0.303 0.000 2.375 242 D HA 0.172 4.812 4.640 0.001 0.000 0.247 242 D C -1.627 174.886 176.300 0.355 0.000 1.061 242 D CA -0.200 53.917 54.000 0.195 0.000 0.834 242 D CB 1.944 42.829 40.800 0.142 0.000 1.247 242 D HN 0.617 nan 8.370 nan 0.000 0.489 243 D N 2.415 122.989 120.400 0.290 0.000 2.467 243 D HA 0.170 4.811 4.640 0.001 0.000 0.220 243 D C 0.844 177.230 176.300 0.143 0.000 1.103 243 D CA -0.454 53.732 54.000 0.311 0.000 0.886 243 D CB 0.411 41.468 40.800 0.428 0.000 1.025 243 D HN 0.440 nan 8.370 nan 0.000 0.514 244 I N 0.846 121.472 120.570 0.093 0.000 4.018 244 I HA 0.558 4.729 4.170 0.001 0.000 0.337 244 I C 0.603 176.720 176.117 -0.000 0.000 1.327 244 I CA -0.409 60.920 61.300 0.048 0.000 1.100 244 I CB 0.733 38.772 38.000 0.065 0.000 1.025 244 I HN 0.264 nan 8.210 nan 0.000 0.396 245 G N 0.068 108.841 108.800 -0.044 0.000 2.519 245 G HA2 0.413 4.374 3.960 0.001 0.000 0.292 245 G HA3 0.413 4.374 3.960 0.001 0.000 0.292 245 G C -1.349 173.419 174.900 -0.220 0.000 1.507 245 G CA -0.504 44.533 45.100 -0.104 0.000 0.806 245 G HN -0.107 nan 8.290 nan 0.000 0.523 246 T N 1.001 115.400 114.554 -0.258 0.000 2.756 246 T HA 0.466 4.816 4.350 0.001 0.000 0.290 246 T C 1.428 176.020 174.700 -0.180 0.000 0.985 246 T CA 0.233 62.159 62.100 -0.290 0.000 0.955 246 T CB 1.311 70.003 68.868 -0.294 0.000 0.930 246 T HN 0.907 nan 8.240 nan 0.000 0.451 247 S N 3.365 118.975 115.700 -0.151 0.000 2.501 247 S HA 0.333 4.803 4.470 0.001 0.000 0.220 247 S C 0.439 174.947 174.600 -0.152 0.000 0.997 247 S CA -0.279 57.743 58.200 -0.296 0.000 0.919 247 S CB 0.128 63.118 63.200 -0.351 0.000 0.778 247 S HN 0.690 nan 8.310 nan 0.000 0.523 248 M N 1.444 121.002 119.600 -0.069 0.000 2.449 248 M HA 0.324 4.805 4.480 0.001 0.000 0.291 248 M C -1.414 174.835 176.300 -0.085 0.000 1.148 248 M CA -0.176 55.093 55.300 -0.052 0.000 0.925 248 M CB 1.986 34.568 32.600 -0.030 0.000 1.767 248 M HN 0.294 nan 8.290 nan 0.000 0.503 249 T N -0.387 114.120 114.554 -0.078 0.000 2.905 249 T HA 0.791 5.142 4.350 0.001 0.000 0.283 249 T C 0.825 175.461 174.700 -0.107 0.000 1.031 249 T CA 0.362 62.413 62.100 -0.081 0.000 1.002 249 T CB 1.659 70.499 68.868 -0.047 0.000 1.200 249 T HN 1.550 nan 8.240 nan 0.000 0.560 250 G N -0.041 108.699 108.800 -0.101 0.000 2.187 250 G HA2 -0.205 3.755 3.960 0.001 0.000 0.261 250 G HA3 -0.205 3.755 3.960 0.001 0.000 0.261 250 G C 0.325 175.141 174.900 -0.140 0.000 1.000 250 G CA 0.373 45.408 45.100 -0.108 0.000 0.718 250 G HN 1.920 nan 8.290 nan 0.000 0.519 251 V N -1.426 118.377 119.914 -0.185 0.000 2.572 251 V HA 0.705 4.826 4.120 0.001 0.000 0.291 251 V C 0.298 176.304 176.094 -0.145 0.000 1.039 251 V CA -0.184 61.991 62.300 -0.208 0.000 1.055 251 V CB 0.953 32.498 31.823 -0.464 0.000 0.969 251 V HN 0.352 nan 8.190 nan 0.000 0.482 252 K N 7.162 127.496 120.400 -0.111 0.000 2.281 252 K HA 0.859 5.179 4.320 0.001 0.000 0.242 252 K C -0.463 176.099 176.600 -0.064 0.000 0.971 252 K CA -0.733 55.431 56.287 -0.205 0.000 0.834 252 K CB 2.048 34.254 32.500 -0.490 0.000 1.181 252 K HN 0.950 nan 8.250 nan 0.000 0.435 253 M N -0.966 118.534 119.600 -0.167 0.000 2.520 253 M HA 0.774 5.255 4.480 0.001 0.000 0.280 253 M C -0.667 175.370 176.300 -0.439 0.000 1.232 253 M CA -0.662 54.621 55.300 -0.029 0.000 0.892 253 M CB 2.156 34.831 32.600 0.125 0.000 1.728 253 M HN 0.760 nan 8.290 nan 0.000 0.475 254 G N 1.410 109.986 108.800 -0.374 0.000 2.404 254 G HA2 0.329 4.290 3.960 0.001 0.000 0.253 254 G HA3 0.329 4.290 3.960 0.001 0.000 0.253 254 G C -2.045 172.700 174.900 -0.259 0.000 1.253 254 G CA -1.165 43.335 45.100 -1.000 0.000 0.917 254 G HN 0.798 nan 8.290 nan 0.000 0.480 255 L N 0.968 122.104 121.223 -0.144 0.000 2.319 255 L HA 0.582 4.922 4.340 0.001 0.000 0.280 255 L C -0.195 176.641 176.870 -0.056 0.000 1.099 255 L CA -0.687 54.125 54.840 -0.047 0.000 0.828 255 L CB 1.164 43.195 42.059 -0.047 0.000 1.150 255 L HN 0.238 nan 8.230 nan 0.000 0.442 256 V N 4.458 124.289 119.914 -0.139 0.000 2.540 256 V HA 0.519 4.639 4.120 0.001 0.000 0.302 256 V C 0.012 175.964 176.094 -0.236 0.000 1.035 256 V CA -0.624 61.520 62.300 -0.260 0.000 0.873 256 V CB 2.281 33.858 31.823 -0.410 0.000 0.992 256 V HN 0.560 nan 8.190 nan 0.000 0.428 257 V N 3.360 123.133 119.914 -0.235 0.000 2.960 257 V HA 0.800 4.921 4.120 0.001 0.000 0.315 257 V C -2.840 173.068 176.094 -0.310 0.000 1.087 257 V CA -2.935 59.219 62.300 -0.243 0.000 0.982 257 V CB 2.024 33.736 31.823 -0.186 0.000 1.039 257 V HN 0.658 nan 8.190 nan 0.000 0.437 258 P HA 0.319 nan 4.420 nan 0.000 0.274 258 P C 0.171 177.192 177.300 -0.464 0.000 1.231 258 P CA -0.150 62.678 63.100 -0.453 0.000 0.790 258 P CB 0.551 31.728 31.700 -0.871 0.000 0.951 259 Q N 0.521 120.174 119.800 -0.244 0.000 2.291 259 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 259 Q C 1.569 177.505 176.000 -0.108 0.000 0.976 259 Q CA 1.431 57.161 55.803 -0.121 0.000 0.875 259 Q CB -0.561 28.179 28.738 0.004 0.000 0.927 259 Q HN 0.632 nan 8.270 nan 0.000 0.450 260 Y N -1.912 118.342 120.300 -0.077 0.000 2.352 260 Y HA 0.002 4.553 4.550 0.001 0.000 0.292 260 Y C 1.000 176.864 175.900 -0.061 0.000 1.136 260 Y CA 0.202 58.251 58.100 -0.086 0.000 1.227 260 Y CB -0.489 37.884 38.460 -0.145 0.000 0.991 260 Y HN -0.065 nan 8.280 nan 0.000 0.545 261 M N 1.987 121.481 119.600 -0.176 0.000 3.593 261 M HA 0.038 4.519 4.480 0.001 0.000 0.204 261 M C 0.789 177.063 176.300 -0.042 0.000 1.569 261 M CA 0.387 55.640 55.300 -0.078 0.000 1.694 261 M CB 0.035 32.539 32.600 -0.159 0.000 1.149 261 M HN 0.181 nan 8.290 nan 0.000 0.552 262 K N 0.884 121.285 120.400 0.003 0.000 2.103 262 K HA -0.144 4.176 4.320 0.001 0.000 0.207 262 K C 0.998 177.601 176.600 0.005 0.000 1.048 262 K CA 1.602 57.893 56.287 0.006 0.000 0.930 262 K CB -0.044 32.469 32.500 0.021 0.000 0.716 262 K HN 0.578 nan 8.250 nan 0.000 0.444 263 N N -0.419 118.287 118.700 0.010 0.000 2.461 263 N HA 0.008 4.749 4.740 0.001 0.000 0.188 263 N C -0.997 174.518 175.510 0.010 0.000 1.134 263 N CA -0.085 52.973 53.050 0.013 0.000 0.878 263 N CB 0.659 39.158 38.487 0.020 0.000 0.972 263 N HN -0.135 nan 8.380 nan 0.000 0.456 264 V N 1.332 121.245 119.914 -0.002 0.000 2.350 264 V HA 0.276 4.397 4.120 0.001 0.000 0.285 264 V C -0.038 176.045 176.094 -0.019 0.000 1.014 264 V CA -0.574 61.722 62.300 -0.008 0.000 0.831 264 V CB 1.392 33.209 31.823 -0.009 0.000 1.000 264 V HN 0.223 nan 8.190 nan 0.000 0.433 265 N N 1.696 120.388 118.700 -0.013 0.000 2.272 265 N HA 0.100 4.841 4.740 0.001 0.000 0.228 265 N C 0.492 175.995 175.510 -0.011 0.000 1.206 265 N CA 0.117 53.163 53.050 -0.008 0.000 0.855 265 N CB 1.391 39.881 38.487 0.004 0.000 1.248 265 N HN 0.548 nan 8.380 nan 0.000 0.476 266 S N -0.017 115.668 115.700 -0.024 0.000 2.607 266 S HA 0.517 4.987 4.470 0.001 0.000 0.303 266 S C 1.338 175.869 174.600 -0.115 0.000 1.086 266 S CA -0.612 57.562 58.200 -0.043 0.000 0.995 266 S CB 1.042 64.236 63.200 -0.010 0.000 1.084 266 S HN 0.029 nan 8.310 nan 0.000 0.507 267 I N 2.175 122.616 120.570 -0.216 0.000 2.454 267 I HA -0.102 4.068 4.170 0.001 0.000 0.254 267 I C 2.050 177.958 176.117 -0.349 0.000 1.156 267 I CA 0.881 61.923 61.300 -0.428 0.000 1.433 267 I CB -0.196 37.280 38.000 -0.873 0.000 1.082 267 I HN 0.672 nan 8.210 nan 0.000 0.432 268 E N 0.872 120.984 120.200 -0.147 0.000 2.204 268 E HA -0.224 4.127 4.350 0.001 0.000 0.195 268 E C 1.345 177.940 176.600 -0.008 0.000 0.990 268 E CA 1.090 57.499 56.400 0.014 0.000 0.821 268 E CB -0.268 29.482 29.700 0.082 0.000 0.750 268 E HN 0.518 nan 8.360 nan 0.000 0.477 269 D N 0.414 120.794 120.400 -0.034 0.000 2.350 269 D HA -0.067 4.573 4.640 0.001 0.000 0.216 269 D C 1.904 178.213 176.300 0.015 0.000 0.968 269 D CA 0.395 54.394 54.000 -0.002 0.000 0.894 269 D CB -0.045 40.754 40.800 -0.002 0.000 0.909 269 D HN 0.227 nan 8.370 nan 0.000 0.520 270 L N 0.064 121.253 121.223 -0.056 0.000 2.313 270 L HA 0.007 4.347 4.340 0.001 0.000 0.214 270 L C 2.074 178.997 176.870 0.088 0.000 1.119 270 L CA 0.617 55.433 54.840 -0.040 0.000 0.809 270 L CB -0.208 41.535 42.059 -0.527 0.000 0.933 270 L HN -0.076 nan 8.230 nan 0.000 0.449 271 K N 0.751 121.174 120.400 0.038 0.000 2.211 271 K HA -0.068 4.253 4.320 0.001 0.000 0.203 271 K C 0.788 177.460 176.600 0.119 0.000 1.050 271 K CA 0.731 57.073 56.287 0.092 0.000 0.945 271 K CB 0.020 32.563 32.500 0.071 0.000 0.732 271 K HN 0.345 nan 8.250 nan 0.000 0.451 272 K N 0.000 120.463 120.400 0.104 0.000 2.780 272 K HA 0.000 4.321 4.320 0.001 0.000 0.191 272 K CA 0.000 56.341 56.287 0.091 0.000 0.838 272 K CB 0.000 32.543 32.500 0.071 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543