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 2ewr_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRPEYLRVLR KIYDRLKNEK VNWVVTGSLS FALQGVPVEV HDIDIQTDEE DATA SEQUENCE GAYEIERIFS EFVSKKVRFS STEKICSHFG ELIIDGIKVE IXGDIRKRLE DATA SEQUENCE DGTWEDPVDL NKYKRFVETH GXKIPVLSLE YEYQAYLKLG RVEKAETLRK DATA SEQUENCE WLNERK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.125 176.117 0.014 0.000 1.063 2 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 2 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 3 R N 3.141 123.659 120.500 0.030 0.000 2.590 3 R HA 0.255 4.595 4.340 -0.001 0.000 0.274 3 R C -1.745 174.615 176.300 0.098 0.000 1.061 3 R CA -1.135 55.014 56.100 0.081 0.000 1.081 3 R CB 0.321 30.701 30.300 0.133 0.000 0.984 3 R HN 0.474 nan 8.270 nan 0.000 0.448 4 P HA -0.244 nan 4.420 nan 0.000 0.216 4 P C 0.946 178.244 177.300 -0.003 0.000 1.150 4 P CA 1.302 64.406 63.100 0.007 0.000 0.837 4 P CB 0.089 31.789 31.700 0.000 0.000 0.786 5 E N -0.776 119.429 120.200 0.007 0.000 2.153 5 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 5 E C 1.687 178.175 176.600 -0.186 0.000 0.988 5 E CA 1.453 57.800 56.400 -0.089 0.000 0.811 5 E CB -1.344 28.283 29.700 -0.122 0.000 0.746 5 E HN 0.313 nan 8.360 nan 0.000 0.466 6 Y N 0.673 120.942 120.300 -0.052 0.000 2.263 6 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 6 Y C 2.455 178.314 175.900 -0.069 0.000 1.130 6 Y CA 0.975 59.039 58.100 -0.059 0.000 1.179 6 Y CB -0.281 38.144 38.460 -0.058 0.000 0.998 6 Y HN 0.060 nan 8.280 nan 0.000 0.532 7 L N 0.504 121.755 121.223 0.046 0.000 2.046 7 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 7 L C 2.217 179.044 176.870 -0.071 0.000 1.077 7 L CA 1.709 56.518 54.840 -0.051 0.000 0.747 7 L CB -0.462 41.502 42.059 -0.158 0.000 0.896 7 L HN 0.050 nan 8.230 nan 0.000 0.432 8 R N -1.385 119.069 120.500 -0.076 0.000 2.081 8 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 8 R C 2.128 178.385 176.300 -0.072 0.000 1.131 8 R CA 1.497 57.555 56.100 -0.070 0.000 0.960 8 R CB -0.603 29.656 30.300 -0.069 0.000 0.856 8 R HN 0.300 nan 8.270 nan 0.000 0.436 9 V N 1.432 121.278 119.914 -0.112 0.000 2.427 9 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 9 V C 2.197 178.246 176.094 -0.076 0.000 1.051 9 V CA 1.271 63.488 62.300 -0.139 0.000 1.048 9 V CB -0.419 31.270 31.823 -0.223 0.000 0.666 9 V HN 0.219 nan 8.190 nan 0.000 0.456 10 L N 0.751 121.960 121.223 -0.022 0.000 2.042 10 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 10 L C 2.548 179.474 176.870 0.092 0.000 1.076 10 L CA 2.239 57.105 54.840 0.043 0.000 0.749 10 L CB -0.750 41.343 42.059 0.056 0.000 0.893 10 L HN 0.276 nan 8.230 nan 0.000 0.432 11 R N 0.198 120.733 120.500 0.058 0.000 2.081 11 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 11 R C 2.191 178.574 176.300 0.138 0.000 1.131 11 R CA 1.902 58.070 56.100 0.114 0.000 0.960 11 R CB -0.429 29.904 30.300 0.055 0.000 0.856 11 R HN 0.417 nan 8.270 nan 0.000 0.436 12 K N -0.157 120.280 120.400 0.061 0.000 2.057 12 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 12 K C 2.147 178.830 176.600 0.138 0.000 1.049 12 K CA 1.841 58.165 56.287 0.061 0.000 0.931 12 K CB -0.268 32.213 32.500 -0.031 0.000 0.714 12 K HN 0.226 nan 8.250 nan 0.000 0.440 13 I N -0.023 120.603 120.570 0.094 0.000 2.142 13 I HA -0.314 3.856 4.170 -0.001 0.000 0.240 13 I C 2.407 178.615 176.117 0.151 0.000 1.078 13 I CA 1.305 62.672 61.300 0.111 0.000 1.343 13 I CB -0.358 37.557 38.000 -0.142 0.000 1.046 13 I HN 0.122 nan 8.210 nan 0.000 0.405 14 Y N 2.016 122.355 120.300 0.066 0.000 2.128 14 Y HA -0.338 4.211 4.550 -0.001 0.000 0.284 14 Y C 2.192 178.155 175.900 0.106 0.000 1.154 14 Y CA 1.911 60.102 58.100 0.152 0.000 1.149 14 Y CB -0.375 38.223 38.460 0.231 0.000 0.976 14 Y HN 0.202 nan 8.280 nan 0.000 0.505 15 D N -0.266 120.203 120.400 0.114 0.000 2.149 15 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 15 D C 2.158 178.396 176.300 -0.103 0.000 0.990 15 D CA 1.308 55.300 54.000 -0.014 0.000 0.839 15 D CB -0.192 40.647 40.800 0.064 0.000 0.948 15 D HN 0.426 nan 8.370 nan 0.000 0.460 16 R N -0.297 120.145 120.500 -0.096 0.000 2.193 16 R HA 0.124 4.464 4.340 -0.001 0.000 0.213 16 R C 2.037 178.188 176.300 -0.248 0.000 1.055 16 R CA 0.322 56.279 56.100 -0.239 0.000 0.995 16 R CB 0.159 30.135 30.300 -0.540 0.000 0.893 16 R HN 0.250 nan 8.270 nan 0.000 0.459 17 L N 0.800 121.893 121.223 -0.217 0.000 2.463 17 L HA 0.034 4.374 4.340 -0.001 0.000 0.219 17 L C 2.219 179.030 176.870 -0.098 0.000 1.088 17 L CA 0.296 54.991 54.840 -0.241 0.000 0.849 17 L CB -0.070 41.613 42.059 -0.627 0.000 1.012 17 L HN 0.108 nan 8.230 nan 0.000 0.468 18 K N -0.401 119.873 120.400 -0.210 0.000 2.209 18 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 18 K C 0.765 177.317 176.600 -0.079 0.000 1.048 18 K CA 1.331 57.475 56.287 -0.238 0.000 0.940 18 K CB -0.108 31.936 32.500 -0.760 0.000 0.729 18 K HN 0.240 nan 8.250 nan 0.000 0.451 19 N N 0.963 119.616 118.700 -0.078 0.000 2.282 19 N HA 0.100 4.840 4.740 -0.001 0.000 0.240 19 N C -0.852 174.646 175.510 -0.020 0.000 1.182 19 N CA 0.069 53.098 53.050 -0.035 0.000 0.874 19 N CB 0.796 39.256 38.487 -0.044 0.000 1.126 19 N HN 0.236 nan 8.380 nan 0.000 0.516 20 E N 0.523 120.717 120.200 -0.010 0.000 2.202 20 E HA 0.167 4.517 4.350 -0.001 0.000 0.272 20 E C -0.163 176.470 176.600 0.054 0.000 0.951 20 E CA -0.443 55.957 56.400 -0.001 0.000 0.813 20 E CB 2.215 31.890 29.700 -0.041 0.000 1.151 20 E HN -0.097 nan 8.360 nan 0.000 0.398 21 K N 2.012 122.441 120.400 0.048 0.000 2.278 21 K HA 0.215 4.534 4.320 -0.001 0.000 0.237 21 K C -1.047 175.609 176.600 0.094 0.000 1.229 21 K CA -0.046 56.283 56.287 0.071 0.000 1.155 21 K CB -0.222 32.306 32.500 0.047 0.000 1.590 21 K HN 0.121 nan 8.250 nan 0.000 0.290 22 V N 2.846 122.851 119.914 0.152 0.000 2.531 22 V HA 0.120 4.240 4.120 -0.001 0.000 0.301 22 V C -0.520 175.772 176.094 0.330 0.000 1.034 22 V CA -1.224 61.194 62.300 0.197 0.000 0.865 22 V CB 1.679 33.588 31.823 0.144 0.000 0.995 22 V HN 0.534 nan 8.190 nan 0.000 0.424 23 N N 6.449 125.300 118.700 0.250 0.000 2.469 23 N HA 0.286 5.025 4.740 -0.001 0.000 0.239 23 N C -0.865 174.817 175.510 0.288 0.000 1.053 23 N CA -0.549 52.632 53.050 0.219 0.000 0.937 23 N CB 0.477 39.043 38.487 0.130 0.000 1.163 23 N HN 0.728 nan 8.380 nan 0.000 0.509 24 W N 2.889 124.223 121.300 0.056 0.000 3.031 24 W HA 0.754 5.413 4.660 -0.001 0.000 0.337 24 W C -1.800 174.731 176.519 0.021 0.000 1.187 24 W CA -1.125 56.245 57.345 0.043 0.000 1.166 24 W CB 0.303 29.799 29.460 0.059 0.000 1.437 24 W HN 0.095 nan 8.180 nan 0.000 0.551 25 V N 2.329 122.286 119.914 0.073 0.000 2.932 25 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 25 V C -1.184 174.919 176.094 0.015 0.000 1.147 25 V CA -0.748 61.459 62.300 -0.154 0.000 0.951 25 V CB 2.158 33.879 31.823 -0.169 0.000 1.031 25 V HN 0.485 nan 8.190 nan 0.000 0.426 26 V N 5.667 125.550 119.914 -0.052 0.000 2.530 26 V HA 0.593 4.713 4.120 -0.001 0.000 0.282 26 V C 0.676 176.727 176.094 -0.071 0.000 1.048 26 V CA 0.654 62.960 62.300 0.011 0.000 0.997 26 V CB 1.270 33.102 31.823 0.015 0.000 0.987 26 V HN 1.108 nan 8.190 nan 0.000 0.477 27 T N 1.427 115.933 114.554 -0.079 0.000 2.888 27 T HA 0.857 5.207 4.350 -0.001 0.000 0.288 27 T C 0.296 174.813 174.700 -0.304 0.000 1.063 27 T CA 0.151 62.164 62.100 -0.145 0.000 1.010 27 T CB 1.685 70.527 68.868 -0.043 0.000 1.214 27 T HN 1.850 nan 8.240 nan 0.000 0.533 28 G N 1.008 109.482 108.800 -0.542 0.000 2.598 28 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 28 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 28 G C 0.940 175.122 174.900 -1.197 0.000 1.302 28 G CA 0.339 44.975 45.100 -0.772 0.000 0.903 28 G HN 1.307 nan 8.290 nan 0.000 0.575 29 S N -0.644 114.672 115.700 -0.640 0.000 2.374 29 S HA -0.164 4.305 4.470 -0.001 0.000 0.227 29 S C 2.451 176.847 174.600 -0.341 0.000 1.037 29 S CA 2.103 60.057 58.200 -0.410 0.000 1.024 29 S CB -0.324 62.751 63.200 -0.209 0.000 0.861 29 S HN 1.050 nan 8.310 nan 0.000 0.456 30 L N 1.542 122.588 121.223 -0.294 0.000 2.046 30 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 30 L C 2.423 179.188 176.870 -0.175 0.000 1.077 30 L CA 1.888 56.610 54.840 -0.197 0.000 0.747 30 L CB -1.025 40.970 42.059 -0.106 0.000 0.896 30 L HN 0.295 nan 8.230 nan 0.000 0.432 31 S N -1.055 114.498 115.700 -0.246 0.000 2.356 31 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 31 S C 2.017 176.581 174.600 -0.060 0.000 1.032 31 S CA 1.345 59.442 58.200 -0.171 0.000 1.005 31 S CB -0.467 62.607 63.200 -0.210 0.000 0.867 31 S HN 0.446 nan 8.310 nan 0.000 0.449 32 F N 2.229 122.084 119.950 -0.159 0.000 2.095 32 F HA 0.042 4.568 4.527 -0.001 0.000 0.298 32 F C 2.851 178.484 175.800 -0.279 0.000 1.104 32 F CA 0.403 58.258 58.000 -0.242 0.000 1.232 32 F CB -1.694 37.160 39.000 -0.243 0.000 0.987 32 F HN 0.310 nan 8.300 nan 0.000 0.475 33 A N 0.422 123.220 122.820 -0.037 0.000 1.877 33 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 33 A C 2.350 179.888 177.584 -0.078 0.000 1.186 33 A CA 1.519 53.498 52.037 -0.098 0.000 0.620 33 A CB -1.240 17.690 19.000 -0.115 0.000 0.822 33 A HN 0.392 nan 8.150 nan 0.000 0.443 34 L N -0.871 120.317 121.223 -0.059 0.000 2.127 34 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 34 L C 2.388 179.245 176.870 -0.022 0.000 1.089 34 L CA 1.355 56.176 54.840 -0.031 0.000 0.757 34 L CB -0.404 41.637 42.059 -0.030 0.000 0.899 34 L HN 0.512 nan 8.230 nan 0.000 0.434 35 Q N -0.724 119.049 119.800 -0.044 0.000 2.320 35 Q HA 0.126 4.466 4.340 -0.001 0.000 0.201 35 Q C 1.268 177.238 176.000 -0.051 0.000 0.910 35 Q CA 0.526 56.313 55.803 -0.027 0.000 0.946 35 Q CB 0.762 29.485 28.738 -0.025 0.000 1.062 35 Q HN 0.587 nan 8.270 nan 0.000 0.503 36 G N 0.260 108.997 108.800 -0.105 0.000 2.179 36 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 36 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 36 G C 0.123 174.833 174.900 -0.317 0.000 0.990 36 G CA -0.179 44.898 45.100 -0.040 0.000 0.646 36 G HN 0.190 nan 8.290 nan 0.000 0.517 37 V N 2.637 122.100 119.914 -0.751 0.000 2.455 37 V HA 0.413 4.533 4.120 -0.001 0.000 0.273 37 V C -1.292 174.555 176.094 -0.411 0.000 1.045 37 V CA -1.020 60.654 62.300 -1.044 0.000 0.976 37 V CB 1.203 32.401 31.823 -1.041 0.000 0.993 37 V HN 0.242 nan 8.190 nan 0.000 0.475 38 P HA 0.195 nan 4.420 nan 0.000 0.244 38 P C -0.497 176.747 177.300 -0.094 0.000 1.769 38 P CA 0.141 63.179 63.100 -0.103 0.000 1.102 38 P CB 0.432 32.124 31.700 -0.014 0.000 1.937 39 V N -0.927 118.923 119.914 -0.107 0.000 2.815 39 V HA 0.509 4.628 4.120 -0.001 0.000 0.314 39 V C 0.075 176.090 176.094 -0.131 0.000 1.064 39 V CA -1.243 61.009 62.300 -0.080 0.000 0.952 39 V CB 1.902 33.716 31.823 -0.016 0.000 1.020 39 V HN 0.189 nan 8.190 nan 0.000 0.439 40 E N 1.469 121.574 120.200 -0.158 0.000 2.373 40 E HA 0.442 4.792 4.350 -0.001 0.000 0.267 40 E C -0.616 175.682 176.600 -0.502 0.000 1.032 40 E CA -0.201 56.020 56.400 -0.298 0.000 0.889 40 E CB 1.270 30.809 29.700 -0.268 0.000 0.984 40 E HN 0.849 nan 8.360 nan 0.000 0.425 41 V N 5.587 125.133 119.914 -0.614 0.000 2.417 41 V HA 0.342 4.462 4.120 -0.001 0.000 0.291 41 V C 0.600 176.223 176.094 -0.785 0.000 1.024 41 V CA -0.554 61.326 62.300 -0.701 0.000 0.861 41 V CB 1.404 32.748 31.823 -0.799 0.000 0.985 41 V HN 0.910 nan 8.190 nan 0.000 0.436 42 H N 1.108 120.072 119.070 -0.177 0.000 2.695 42 H HA 0.349 4.906 4.556 0.000 0.000 0.267 42 H C -0.180 175.253 175.328 0.176 0.000 0.973 42 H CA 0.166 56.223 56.048 0.014 0.000 1.223 42 H CB 1.136 30.906 29.762 0.014 0.000 1.442 42 H HN 0.609 nan 8.280 nan 0.000 0.478 43 D N 0.262 120.791 120.400 0.215 0.000 2.781 43 D HA 0.415 5.055 4.640 -0.001 0.000 0.295 43 D C -0.194 176.206 176.300 0.166 0.000 1.143 43 D CA -0.535 53.592 54.000 0.212 0.000 1.076 43 D CB 2.176 43.046 40.800 0.118 0.000 1.444 43 D HN -0.097 nan 8.370 nan 0.000 0.567 44 I N 0.899 121.534 120.570 0.107 0.000 2.466 44 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 44 I C -1.089 175.038 176.117 0.017 0.000 1.026 44 I CA -0.714 60.618 61.300 0.055 0.000 1.078 44 I CB 1.925 39.955 38.000 0.049 0.000 1.249 44 I HN -0.009 nan 8.210 nan 0.000 0.429 45 D N 7.686 128.085 120.400 -0.001 0.000 2.344 45 D HA 0.541 5.180 4.640 -0.001 0.000 0.239 45 D C -0.418 175.900 176.300 0.029 0.000 1.064 45 D CA -0.060 53.944 54.000 0.007 0.000 0.829 45 D CB 2.502 43.291 40.800 -0.018 0.000 1.129 45 D HN 0.278 nan 8.370 nan 0.000 0.506 46 I N 1.849 122.451 120.570 0.053 0.000 2.389 46 I HA 0.186 4.356 4.170 -0.001 0.000 0.288 46 I C 0.077 176.256 176.117 0.103 0.000 0.999 46 I CA -0.672 60.693 61.300 0.109 0.000 1.129 46 I CB 1.968 40.032 38.000 0.107 0.000 1.288 46 I HN 0.081 nan 8.210 nan 0.000 0.444 47 Q N 4.795 124.663 119.800 0.113 0.000 2.245 47 Q HA 0.603 4.942 4.340 -0.001 0.000 0.256 47 Q C -0.822 175.258 176.000 0.132 0.000 0.942 47 Q CA -0.194 55.668 55.803 0.098 0.000 0.896 47 Q CB 2.200 30.976 28.738 0.064 0.000 1.272 47 Q HN 0.718 nan 8.270 nan 0.000 0.442 48 T N 1.130 115.755 114.554 0.119 0.000 2.645 48 T HA 0.315 4.664 4.350 -0.001 0.000 0.300 48 T C -1.617 173.146 174.700 0.105 0.000 1.210 48 T CA -0.497 61.683 62.100 0.134 0.000 1.034 48 T CB 0.972 69.929 68.868 0.149 0.000 1.537 48 T HN 0.824 nan 8.240 nan 0.000 0.492 49 D N 0.025 120.485 120.400 0.100 0.000 2.506 49 D HA 0.331 4.970 4.640 -0.001 0.000 0.272 49 D C 1.117 177.456 176.300 0.066 0.000 1.214 49 D CA -0.563 53.486 54.000 0.082 0.000 1.067 49 D CB 0.223 41.067 40.800 0.073 0.000 1.117 49 D HN 0.716 nan 8.370 nan 0.000 0.578 50 E N -0.654 119.564 120.200 0.031 0.000 2.038 50 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 50 E C 1.715 178.350 176.600 0.058 0.000 1.000 50 E CA 1.465 57.822 56.400 -0.072 0.000 0.803 50 E CB 0.062 29.637 29.700 -0.209 0.000 0.750 50 E HN 0.409 nan 8.360 nan 0.000 0.448 51 E N -0.685 119.555 120.200 0.067 0.000 2.118 51 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 51 E C 1.992 178.675 176.600 0.138 0.000 0.992 51 E CA 0.839 57.306 56.400 0.112 0.000 0.804 51 E CB -0.907 28.826 29.700 0.056 0.000 0.741 51 E HN 0.637 nan 8.360 nan 0.000 0.458 52 G N 0.488 109.348 108.800 0.100 0.000 2.422 52 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.218 52 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.218 52 G C 1.727 176.665 174.900 0.065 0.000 1.146 52 G CA 1.004 46.161 45.100 0.095 0.000 0.769 52 G HN 0.588 nan 8.290 nan 0.000 0.547 53 A N 0.176 123.006 122.820 0.018 0.000 1.898 53 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 53 A C 2.210 179.683 177.584 -0.185 0.000 1.181 53 A CA 1.449 53.420 52.037 -0.110 0.000 0.620 53 A CB -0.588 18.295 19.000 -0.195 0.000 0.819 53 A HN 0.407 nan 8.150 nan 0.000 0.442 54 Y N 0.094 120.413 120.300 0.031 0.000 2.293 54 Y HA -0.103 4.446 4.550 -0.001 0.000 0.291 54 Y C 2.575 178.491 175.900 0.026 0.000 1.137 54 Y CA 1.286 59.402 58.100 0.026 0.000 1.202 54 Y CB -0.083 38.383 38.460 0.009 0.000 0.990 54 Y HN 0.258 nan 8.280 nan 0.000 0.537 55 E N 0.304 120.592 120.200 0.147 0.000 2.072 55 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 55 E C 2.269 178.910 176.600 0.069 0.000 0.985 55 E CA 1.025 57.477 56.400 0.087 0.000 0.801 55 E CB -0.343 29.398 29.700 0.068 0.000 0.750 55 E HN 0.515 nan 8.360 nan 0.000 0.452 56 I N 1.146 121.761 120.570 0.075 0.000 2.226 56 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 56 I C 2.651 178.890 176.117 0.204 0.000 1.100 56 I CA 1.141 62.527 61.300 0.144 0.000 1.374 56 I CB -0.255 37.790 38.000 0.075 0.000 1.057 56 I HN 0.150 nan 8.210 nan 0.000 0.413 57 E N 1.363 121.619 120.200 0.094 0.000 2.070 57 E HA -0.313 4.037 4.350 -0.001 0.000 0.197 57 E C 2.404 179.067 176.600 0.105 0.000 1.004 57 E CA 1.484 57.937 56.400 0.088 0.000 0.805 57 E CB -0.075 29.643 29.700 0.029 0.000 0.744 57 E HN 0.327 nan 8.360 nan 0.000 0.451 58 R N 0.375 120.922 120.500 0.077 0.000 2.073 58 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 58 R C 2.485 178.781 176.300 -0.008 0.000 1.134 58 R CA 1.644 57.765 56.100 0.036 0.000 0.952 58 R CB -0.329 29.989 30.300 0.029 0.000 0.850 58 R HN 0.259 nan 8.270 nan 0.000 0.433 59 I N -0.035 120.510 120.570 -0.041 0.000 2.286 59 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 59 I C 0.764 176.661 176.117 -0.368 0.000 1.115 59 I CA 1.237 62.393 61.300 -0.240 0.000 1.392 59 I CB 0.012 37.802 38.000 -0.351 0.000 1.065 59 I HN 0.104 nan 8.210 nan 0.000 0.418 60 F N 0.227 120.204 119.950 0.046 0.000 2.837 60 F HA 0.121 4.648 4.527 -0.001 0.000 0.298 60 F C 2.105 177.981 175.800 0.127 0.000 1.161 60 F CA -0.165 57.941 58.000 0.178 0.000 1.353 60 F CB -0.283 38.813 39.000 0.160 0.000 0.951 60 F HN -0.024 nan 8.300 nan 0.000 0.508 61 S N 0.009 115.771 115.700 0.104 0.000 2.383 61 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 61 S C 1.915 176.490 174.600 -0.042 0.000 1.030 61 S CA 1.606 59.826 58.200 0.033 0.000 1.002 61 S CB -0.414 62.778 63.200 -0.013 0.000 0.829 61 S HN 0.612 nan 8.310 nan 0.000 0.467 62 E N 0.545 120.628 120.200 -0.196 0.000 2.418 62 E HA -0.072 4.278 4.350 -0.001 0.000 0.197 62 E C 0.647 176.993 176.600 -0.423 0.000 1.026 62 E CA 0.559 56.736 56.400 -0.373 0.000 0.862 62 E CB -0.470 28.902 29.700 -0.548 0.000 0.799 62 E HN 0.695 nan 8.360 nan 0.000 0.518 63 F N 0.898 120.874 119.950 0.043 0.000 2.678 63 F HA 0.205 4.732 4.527 -0.001 0.000 0.305 63 F C 0.686 176.483 175.800 -0.005 0.000 1.090 63 F CA -0.537 57.478 58.000 0.026 0.000 1.272 63 F CB 0.521 39.553 39.000 0.052 0.000 1.060 63 F HN -0.260 nan 8.300 nan 0.000 0.576 64 V N 1.627 121.614 119.914 0.120 0.000 2.479 64 V HA 0.019 4.138 4.120 -0.001 0.000 0.281 64 V C 1.193 177.294 176.094 0.011 0.000 1.031 64 V CA 0.736 63.066 62.300 0.050 0.000 1.038 64 V CB 0.806 32.642 31.823 0.022 0.000 0.981 64 V HN 0.423 nan 8.190 nan 0.000 0.478 65 S N 3.240 118.932 115.700 -0.014 0.000 2.497 65 S HA 0.195 4.665 4.470 -0.001 0.000 0.221 65 S C 0.575 175.134 174.600 -0.069 0.000 1.037 65 S CA -0.142 58.039 58.200 -0.031 0.000 0.920 65 S CB 0.263 63.449 63.200 -0.024 0.000 0.800 65 S HN 0.648 nan 8.310 nan 0.000 0.505 66 K N 1.603 121.932 120.400 -0.118 0.000 2.578 66 K HA 0.341 4.660 4.320 -0.001 0.000 0.250 66 K C -1.455 175.037 176.600 -0.179 0.000 0.955 66 K CA -0.471 55.712 56.287 -0.173 0.000 0.825 66 K CB 1.322 33.640 32.500 -0.302 0.000 1.151 66 K HN 0.036 nan 8.250 nan 0.000 0.432 67 K N 1.874 122.206 120.400 -0.113 0.000 2.355 67 K HA 0.102 4.421 4.320 -0.001 0.000 0.270 67 K C -0.078 176.450 176.600 -0.121 0.000 1.003 67 K CA -0.470 55.771 56.287 -0.076 0.000 0.957 67 K CB 0.988 33.482 32.500 -0.010 0.000 0.939 67 K HN 0.280 nan 8.250 nan 0.000 0.482 68 V N 3.502 123.342 119.914 -0.123 0.000 2.599 68 V HA 0.047 4.166 4.120 -0.001 0.000 0.300 68 V C 0.458 176.554 176.094 0.005 0.000 1.034 68 V CA 0.411 62.591 62.300 -0.200 0.000 1.115 68 V CB 0.153 31.663 31.823 -0.522 0.000 0.934 68 V HN 0.731 nan 8.190 nan 0.000 0.485 69 R N 3.769 124.286 120.500 0.028 0.000 2.680 69 R HA 0.369 4.708 4.340 -0.001 0.000 0.269 69 R C -1.169 175.204 176.300 0.122 0.000 1.026 69 R CA -0.889 55.318 56.100 0.179 0.000 0.889 69 R CB 1.398 31.762 30.300 0.105 0.000 1.241 69 R HN 0.508 nan 8.270 nan 0.000 0.463 70 F N 2.415 122.360 119.950 -0.009 0.000 2.578 70 F HA 0.240 4.767 4.527 -0.000 0.000 0.381 70 F C -0.912 174.825 175.800 -0.106 0.000 1.069 70 F CA 1.048 58.890 58.000 -0.263 0.000 1.231 70 F CB 0.696 39.483 39.000 -0.355 0.000 1.086 70 F HN 0.326 nan 8.300 nan 0.000 0.564 71 S N 3.692 118.837 115.700 -0.924 0.000 2.575 71 S HA 0.592 5.062 4.470 -0.001 0.000 0.278 71 S C -0.978 173.152 174.600 -0.783 0.000 1.139 71 S CA -0.823 57.048 58.200 -0.547 0.000 0.954 71 S CB 1.656 64.780 63.200 -0.127 0.000 1.054 71 S HN 0.781 nan 8.310 nan 0.000 0.483 72 S N 0.976 116.400 115.700 -0.459 0.000 2.542 72 S HA 0.892 5.362 4.470 -0.001 0.000 0.293 72 S C -0.163 174.402 174.600 -0.058 0.000 1.089 72 S CA -0.646 57.391 58.200 -0.272 0.000 0.961 72 S CB 1.669 64.813 63.200 -0.093 0.000 1.062 72 S HN 0.814 nan 8.310 nan 0.000 0.483 73 T N -0.779 113.789 114.554 0.022 0.000 2.804 73 T HA 0.550 4.900 4.350 -0.001 0.000 0.272 73 T C 0.566 175.356 174.700 0.150 0.000 0.986 73 T CA -0.690 61.443 62.100 0.055 0.000 0.999 73 T CB 0.727 69.594 68.868 -0.002 0.000 1.307 73 T HN 0.469 nan 8.240 nan 0.000 0.586 74 E N 0.255 120.498 120.200 0.072 0.000 2.204 74 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 74 E C 1.653 178.264 176.600 0.020 0.000 0.990 74 E CA 1.122 57.541 56.400 0.033 0.000 0.821 74 E CB -0.038 29.654 29.700 -0.012 0.000 0.750 74 E HN 0.615 nan 8.360 nan 0.000 0.477 75 K N -0.124 120.317 120.400 0.069 0.000 2.335 75 K HA 0.221 4.540 4.320 -0.001 0.000 0.195 75 K C 1.076 177.806 176.600 0.217 0.000 1.058 75 K CA 0.230 56.557 56.287 0.066 0.000 0.988 75 K CB 0.830 33.336 32.500 0.010 0.000 0.880 75 K HN 0.098 nan 8.250 nan 0.000 0.513 76 I N -2.230 118.508 120.570 0.279 0.000 2.913 76 I HA 0.458 4.628 4.170 -0.001 0.000 0.302 76 I C -0.871 175.246 176.117 0.001 0.000 1.246 76 I CA -1.286 60.147 61.300 0.222 0.000 1.010 76 I CB 2.021 40.034 38.000 0.023 0.000 1.259 76 I HN -0.078 nan 8.210 nan 0.000 0.434 77 C N 2.155 121.268 119.300 -0.313 0.000 2.994 77 C HA 1.021 5.481 4.460 -0.001 0.000 0.304 77 C C -0.129 174.620 174.990 -0.403 0.000 1.273 77 C CA 0.005 58.672 59.018 -0.585 0.000 1.537 77 C CB 1.009 28.154 27.740 -0.993 0.000 2.001 77 C HN 1.406 nan 8.230 nan 0.000 0.471 78 S N -0.420 114.992 115.700 -0.480 0.000 2.627 78 S HA 0.458 4.927 4.470 -0.001 0.000 0.268 78 S C -1.696 172.762 174.600 -0.237 0.000 1.130 78 S CA -0.691 57.400 58.200 -0.183 0.000 0.819 78 S CB 0.507 63.663 63.200 -0.074 0.000 1.100 78 S HN 0.993 nan 8.310 nan 0.000 0.465 79 H N 1.012 120.128 119.070 0.077 0.000 2.846 79 H HA 0.441 4.997 4.556 -0.001 0.000 0.278 79 H C -1.303 174.041 175.328 0.027 0.000 1.117 79 H CA 0.050 56.147 56.048 0.081 0.000 1.406 79 H CB 0.432 30.254 29.762 0.100 0.000 1.445 79 H HN 0.478 nan 8.280 nan 0.000 0.469 80 F N 3.005 122.896 119.950 -0.098 0.000 2.449 80 F HA 0.567 5.093 4.527 -0.002 0.000 0.342 80 F C -0.329 175.412 175.800 -0.099 0.000 1.127 80 F CA -0.814 57.121 58.000 -0.108 0.000 0.975 80 F CB 1.412 40.330 39.000 -0.136 0.000 1.146 80 F HN 0.503 nan 8.300 nan 0.000 0.444 81 G N 4.229 112.750 108.800 -0.465 0.000 2.798 81 G HA2 0.647 4.607 3.960 -0.001 0.000 0.286 81 G HA3 0.647 4.607 3.960 -0.001 0.000 0.286 81 G C -1.871 172.726 174.900 -0.506 0.000 1.389 81 G CA -0.865 43.885 45.100 -0.584 0.000 0.894 81 G HN 0.556 nan 8.290 nan 0.000 0.488 82 E N -0.636 119.352 120.200 -0.353 0.000 2.331 82 E HA 0.463 4.812 4.350 -0.001 0.000 0.275 82 E C -1.058 175.473 176.600 -0.114 0.000 0.895 82 E CA -0.593 55.689 56.400 -0.197 0.000 0.753 82 E CB 2.803 32.391 29.700 -0.187 0.000 1.216 82 E HN 0.336 nan 8.360 nan 0.000 0.434 83 L N 2.384 123.554 121.223 -0.089 0.000 2.322 83 L HA 0.658 4.998 4.340 -0.001 0.000 0.269 83 L C -0.368 176.475 176.870 -0.046 0.000 1.012 83 L CA -1.048 53.761 54.840 -0.051 0.000 0.815 83 L CB 1.253 43.238 42.059 -0.124 0.000 1.295 83 L HN 0.414 nan 8.230 nan 0.000 0.438 84 I N 2.742 123.319 120.570 0.012 0.000 2.439 84 I HA 0.432 4.601 4.170 -0.001 0.000 0.285 84 I C -0.834 175.285 176.117 0.003 0.000 1.021 84 I CA -0.223 61.074 61.300 -0.006 0.000 1.091 84 I CB 2.019 40.030 38.000 0.019 0.000 1.242 84 I HN 0.405 nan 8.210 nan 0.000 0.439 85 I N 5.477 125.961 120.570 -0.143 0.000 2.410 85 I HA 0.276 4.445 4.170 -0.001 0.000 0.286 85 I C -0.460 175.558 176.117 -0.164 0.000 1.009 85 I CA -0.541 60.602 61.300 -0.262 0.000 1.111 85 I CB 1.453 39.123 38.000 -0.551 0.000 1.262 85 I HN 0.575 nan 8.210 nan 0.000 0.443 86 D N 5.478 125.838 120.400 -0.066 0.000 2.686 86 D HA -0.206 4.433 4.640 -0.001 0.000 0.235 86 D C 1.196 177.446 176.300 -0.083 0.000 1.160 86 D CA 1.569 55.533 54.000 -0.061 0.000 0.645 86 D CB -0.817 39.931 40.800 -0.087 0.000 1.039 86 D HN 1.175 nan 8.370 nan 0.000 0.423 87 G N -0.816 107.951 108.800 -0.054 0.000 2.184 87 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.264 87 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.264 87 G C 0.413 175.267 174.900 -0.076 0.000 0.975 87 G CA 0.382 45.451 45.100 -0.051 0.000 0.642 87 G HN 0.554 nan 8.290 nan 0.000 0.536 88 I N 1.071 121.563 120.570 -0.130 0.000 2.336 88 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 88 I C 0.547 176.608 176.117 -0.093 0.000 0.991 88 I CA -0.713 60.496 61.300 -0.152 0.000 1.227 88 I CB 1.365 39.166 38.000 -0.332 0.000 1.366 88 I HN -0.065 nan 8.210 nan 0.000 0.466 89 K N 5.211 125.594 120.400 -0.028 0.000 2.322 89 K HA 0.400 4.720 4.320 -0.001 0.000 0.283 89 K C -0.925 175.662 176.600 -0.022 0.000 1.042 89 K CA -0.332 55.946 56.287 -0.015 0.000 0.958 89 K CB 1.305 33.820 32.500 0.025 0.000 0.984 89 K HN 0.312 nan 8.250 nan 0.000 0.473 90 V N 4.116 123.994 119.914 -0.060 0.000 2.378 90 V HA 0.128 4.248 4.120 -0.001 0.000 0.288 90 V C -0.376 175.695 176.094 -0.038 0.000 1.016 90 V CA -0.921 61.330 62.300 -0.081 0.000 0.840 90 V CB 1.369 33.072 31.823 -0.199 0.000 0.994 90 V HN 0.653 nan 8.190 nan 0.000 0.431 91 E N 5.285 125.501 120.200 0.027 0.000 2.167 91 E HA 0.555 4.904 4.350 -0.001 0.000 0.284 91 E C -0.384 176.274 176.600 0.096 0.000 1.016 91 E CA -0.124 56.351 56.400 0.125 0.000 0.817 91 E CB 2.298 32.099 29.700 0.169 0.000 1.080 91 E HN 0.547 nan 8.360 nan 0.000 0.397 95 D N 0.101 120.593 120.400 0.154 0.000 2.697 95 D HA -0.189 4.450 4.640 -0.001 0.000 0.238 95 D C 0.691 177.074 176.300 0.139 0.000 1.152 95 D CA 0.847 54.944 54.000 0.161 0.000 0.666 95 D CB -1.174 39.749 40.800 0.204 0.000 1.037 95 D HN 0.642 nan 8.370 nan 0.000 0.423 96 I N 1.324 121.953 120.570 0.098 0.000 2.618 96 I HA 0.064 4.233 4.170 -0.001 0.000 0.284 96 I C 1.118 177.280 176.117 0.075 0.000 1.146 96 I CA 0.208 61.543 61.300 0.058 0.000 1.425 96 I CB 0.396 38.432 38.000 0.059 0.000 1.383 96 I HN -0.027 nan 8.210 nan 0.000 0.562 97 R N 6.009 126.531 120.500 0.037 0.000 2.621 97 R HA 0.497 4.837 4.340 -0.001 0.000 0.292 97 R C -0.826 175.615 176.300 0.236 0.000 0.969 97 R CA -1.065 55.112 56.100 0.128 0.000 0.887 97 R CB 1.681 32.045 30.300 0.107 0.000 1.180 97 R HN 0.507 nan 8.270 nan 0.000 0.450 98 K N 1.806 122.374 120.400 0.279 0.000 2.174 98 K HA 0.300 4.619 4.320 -0.001 0.000 0.275 98 K C 0.241 177.068 176.600 0.378 0.000 1.015 98 K CA -0.780 55.681 56.287 0.290 0.000 0.933 98 K CB 1.307 33.890 32.500 0.139 0.000 1.025 98 K HN 0.210 nan 8.250 nan 0.000 0.463 99 R N 2.682 123.327 120.500 0.242 0.000 2.489 99 R HA 0.130 4.470 4.340 -0.001 0.000 0.287 99 R C -0.417 175.815 176.300 -0.114 0.000 1.053 99 R CA 0.167 56.148 56.100 -0.199 0.000 1.036 99 R CB 0.164 30.205 30.300 -0.432 0.000 0.966 99 R HN 0.485 nan 8.270 nan 0.000 0.432 100 L N 3.354 124.489 121.223 -0.148 0.000 2.431 100 L HA 0.260 4.599 4.340 -0.001 0.000 0.260 100 L C 1.426 178.227 176.870 -0.116 0.000 1.098 100 L CA -0.570 54.217 54.840 -0.089 0.000 0.800 100 L CB 1.046 43.075 42.059 -0.050 0.000 1.210 100 L HN 0.754 nan 8.230 nan 0.000 0.465 101 E N 0.527 120.681 120.200 -0.078 0.000 2.153 101 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 101 E C 0.715 177.266 176.600 -0.082 0.000 0.988 101 E CA 1.431 57.787 56.400 -0.074 0.000 0.811 101 E CB -0.004 29.666 29.700 -0.051 0.000 0.746 101 E HN 0.683 nan 8.360 nan 0.000 0.466 102 D N -0.977 119.375 120.400 -0.080 0.000 2.328 102 D HA 0.027 4.667 4.640 -0.001 0.000 0.226 102 D C 1.223 177.456 176.300 -0.111 0.000 1.066 102 D CA 0.700 54.654 54.000 -0.076 0.000 0.861 102 D CB 0.335 41.104 40.800 -0.053 0.000 0.912 102 D HN 0.211 nan 8.370 nan 0.000 0.521 103 G N 0.077 108.775 108.800 -0.169 0.000 2.175 103 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 103 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 103 G C 0.567 175.255 174.900 -0.353 0.000 0.982 103 G CA 0.503 45.453 45.100 -0.251 0.000 0.641 103 G HN 0.778 nan 8.290 nan 0.000 0.527 104 T N -2.063 112.340 114.554 -0.252 0.000 2.788 104 T HA 0.502 4.852 4.350 -0.001 0.000 0.287 104 T C 0.211 174.718 174.700 -0.321 0.000 1.007 104 T CA -0.171 61.794 62.100 -0.225 0.000 1.005 104 T CB 1.183 70.020 68.868 -0.051 0.000 1.012 104 T HN 0.403 nan 8.240 nan 0.000 0.530 105 W N 1.107 122.433 121.300 0.044 0.000 2.417 105 W HA 0.400 5.059 4.660 -0.002 0.000 0.317 105 W C 0.770 177.321 176.519 0.054 0.000 1.121 105 W CA -1.038 56.340 57.345 0.055 0.000 1.208 105 W CB 0.794 30.300 29.460 0.078 0.000 1.253 105 W HN 0.904 nan 8.180 nan 0.000 0.533 106 E N 1.475 121.871 120.200 0.327 0.000 2.422 106 E HA -0.010 4.340 4.350 -0.001 0.000 0.260 106 E C -0.332 176.392 176.600 0.206 0.000 1.108 106 E CA -0.536 55.990 56.400 0.210 0.000 0.943 106 E CB 0.667 30.472 29.700 0.174 0.000 0.961 106 E HN 0.266 nan 8.360 nan 0.000 0.443 107 D N 1.962 122.456 120.400 0.156 0.000 2.362 107 D HA 0.093 4.733 4.640 -0.001 0.000 0.238 107 D C -2.074 174.308 176.300 0.137 0.000 1.212 107 D CA -1.292 52.789 54.000 0.136 0.000 0.902 107 D CB 0.026 40.894 40.800 0.114 0.000 1.180 107 D HN 0.341 nan 8.370 nan 0.000 0.445 108 P HA -0.013 nan 4.420 nan 0.000 0.265 108 P C -0.430 176.944 177.300 0.123 0.000 1.193 108 P CA -0.100 63.067 63.100 0.112 0.000 0.765 108 P CB 0.382 32.136 31.700 0.091 0.000 0.823 109 V N 3.545 123.537 119.914 0.130 0.000 2.461 109 V HA 0.062 4.182 4.120 -0.001 0.000 0.275 109 V C 0.809 176.975 176.094 0.118 0.000 1.047 109 V CA -0.094 62.295 62.300 0.148 0.000 0.955 109 V CB 0.742 32.648 31.823 0.138 0.000 0.988 109 V HN 0.503 nan 8.190 nan 0.000 0.471 110 D N 4.463 124.945 120.400 0.136 0.000 2.402 110 D HA 0.158 4.798 4.640 -0.001 0.000 0.235 110 D C 0.995 177.326 176.300 0.052 0.000 1.226 110 D CA 0.094 54.136 54.000 0.070 0.000 0.918 110 D CB 0.793 41.611 40.800 0.030 0.000 1.043 110 D HN 0.468 nan 8.370 nan 0.000 0.506 111 L N 3.145 124.387 121.223 0.032 0.000 2.083 111 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 111 L C 1.922 178.770 176.870 -0.038 0.000 1.083 111 L CA 0.570 55.411 54.840 0.001 0.000 0.752 111 L CB -0.292 41.766 42.059 -0.003 0.000 0.899 111 L HN 0.369 nan 8.230 nan 0.000 0.433 112 N N 0.425 119.104 118.700 -0.035 0.000 2.289 112 N HA -0.210 4.529 4.740 -0.001 0.000 0.184 112 N C 1.745 177.186 175.510 -0.115 0.000 1.016 112 N CA 1.045 54.066 53.050 -0.047 0.000 0.872 112 N CB -0.130 38.352 38.487 -0.009 0.000 0.973 112 N HN 0.378 nan 8.380 nan 0.000 0.433 113 K N -0.025 120.245 120.400 -0.216 0.000 2.147 113 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 113 K C 0.574 176.817 176.600 -0.596 0.000 1.049 113 K CA 1.193 57.207 56.287 -0.456 0.000 0.936 113 K CB 0.029 32.126 32.500 -0.672 0.000 0.722 113 K HN 0.167 nan 8.250 nan 0.000 0.446 114 Y N 0.348 120.571 120.300 -0.128 0.000 2.531 114 Y HA 0.272 4.821 4.550 -0.001 0.000 0.249 114 Y C 0.069 175.862 175.900 -0.178 0.000 1.168 114 Y CA -0.415 57.587 58.100 -0.163 0.000 1.226 114 Y CB 0.479 38.723 38.460 -0.360 0.000 1.177 114 Y HN -0.149 nan 8.280 nan 0.000 0.527 115 K N 1.750 122.086 120.400 -0.106 0.000 2.270 115 K HA 0.310 4.630 4.320 -0.001 0.000 0.276 115 K C -0.096 176.323 176.600 -0.301 0.000 1.023 115 K CA -0.325 55.808 56.287 -0.257 0.000 0.955 115 K CB 0.590 32.908 32.500 -0.304 0.000 0.975 115 K HN 0.000 nan 8.250 nan 0.000 0.471 116 R N 2.345 122.577 120.500 -0.446 0.000 2.930 116 R HA 0.485 4.825 4.340 -0.001 0.000 0.257 116 R C -1.007 174.840 176.300 -0.755 0.000 1.107 116 R CA -0.742 55.142 56.100 -0.360 0.000 0.999 116 R CB 0.783 31.012 30.300 -0.120 0.000 1.209 116 R HN 0.466 nan 8.270 nan 0.000 0.486 117 F N 0.018 119.943 119.950 -0.041 0.000 2.556 117 F HA 0.486 5.012 4.527 -0.001 0.000 0.314 117 F C -0.021 175.759 175.800 -0.033 0.000 1.106 117 F CA -0.997 56.972 58.000 -0.053 0.000 0.911 117 F CB 2.178 41.152 39.000 -0.045 0.000 1.190 117 F HN 0.166 nan 8.300 nan 0.000 0.448 118 V N -0.527 119.445 119.914 0.097 0.000 2.656 118 V HA 0.590 4.710 4.120 -0.001 0.000 0.307 118 V C -0.737 175.385 176.094 0.048 0.000 1.051 118 V CA -0.816 61.520 62.300 0.059 0.000 0.893 118 V CB 1.755 33.590 31.823 0.020 0.000 0.999 118 V HN 0.858 nan 8.190 nan 0.000 0.426 119 E N 2.116 122.337 120.200 0.036 0.000 2.200 119 E HA 0.565 4.914 4.350 -0.001 0.000 0.283 119 E C -0.786 175.812 176.600 -0.003 0.000 1.015 119 E CA -0.173 56.233 56.400 0.010 0.000 0.819 119 E CB 1.318 31.023 29.700 0.008 0.000 1.081 119 E HN 0.988 nan 8.360 nan 0.000 0.397 120 T N 3.296 117.844 114.554 -0.009 0.000 3.071 120 T HA 0.207 4.556 4.350 -0.001 0.000 0.311 120 T C -0.941 173.811 174.700 0.087 0.000 1.042 120 T CA -0.418 61.705 62.100 0.039 0.000 1.028 120 T CB 0.364 69.304 68.868 0.120 0.000 1.068 120 T HN 0.782 nan 8.240 nan 0.000 0.451 121 H N 1.999 121.051 119.070 -0.031 0.000 2.690 121 H HA -0.062 4.494 4.556 -0.001 0.000 0.309 121 H C 0.963 176.275 175.328 -0.027 0.000 1.138 121 H CA 2.173 58.207 56.048 -0.022 0.000 1.142 121 H CB -1.431 28.320 29.762 -0.019 0.000 1.410 121 H HN 1.560 nan 8.280 nan 0.000 0.409 125 I N 5.473 126.069 120.570 0.044 0.000 2.331 125 I HA 0.327 4.496 4.170 -0.001 0.000 0.292 125 I C -2.069 173.970 176.117 -0.129 0.000 0.998 125 I CA -2.602 58.686 61.300 -0.020 0.000 1.267 125 I CB 0.905 38.879 38.000 -0.043 0.000 1.386 125 I HN 0.417 nan 8.210 nan 0.000 0.476 126 P HA 0.245 nan 4.420 nan 0.000 0.282 126 P C -0.648 176.350 177.300 -0.503 0.000 1.262 126 P CA -0.049 62.651 63.100 -0.667 0.000 0.773 126 P CB 1.350 32.562 31.700 -0.814 0.000 0.879 127 V N 1.865 121.516 119.914 -0.439 0.000 3.040 127 V HA 0.584 4.704 4.120 -0.001 0.000 0.312 127 V C -0.703 175.258 176.094 -0.222 0.000 1.115 127 V CA -1.395 60.752 62.300 -0.255 0.000 0.998 127 V CB 2.008 33.735 31.823 -0.159 0.000 1.042 127 V HN 0.281 nan 8.190 nan 0.000 0.433 128 L N 2.438 123.587 121.223 -0.122 0.000 2.334 128 L HA 0.613 4.953 4.340 -0.001 0.000 0.277 128 L C 0.860 177.740 176.870 0.016 0.000 1.075 128 L CA 0.526 55.326 54.840 -0.067 0.000 0.804 128 L CB 1.530 43.568 42.059 -0.036 0.000 1.174 128 L HN 1.142 nan 8.230 nan 0.000 0.438 129 S N 3.887 119.620 115.700 0.055 0.000 2.702 129 S HA -0.025 4.445 4.470 -0.001 0.000 0.314 129 S C 1.447 176.136 174.600 0.148 0.000 1.244 129 S CA 0.007 58.282 58.200 0.125 0.000 1.058 129 S CB -0.011 63.327 63.200 0.231 0.000 0.783 129 S HN 0.655 nan 8.310 nan 0.000 0.503 130 L N 4.170 125.460 121.223 0.112 0.000 2.093 130 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 130 L C 2.586 179.495 176.870 0.065 0.000 1.085 130 L CA 1.058 55.938 54.840 0.067 0.000 0.755 130 L CB -0.465 41.610 42.059 0.028 0.000 0.904 130 L HN 0.636 nan 8.230 nan 0.000 0.435 131 E N -0.424 119.838 120.200 0.103 0.000 2.106 131 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 131 E C 1.959 178.634 176.600 0.124 0.000 0.984 131 E CA 1.242 57.714 56.400 0.119 0.000 0.806 131 E CB -0.307 29.462 29.700 0.115 0.000 0.750 131 E HN 0.501 nan 8.360 nan 0.000 0.458 132 Y N 2.306 122.607 120.300 0.003 0.000 2.145 132 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 132 Y C 2.159 177.994 175.900 -0.109 0.000 1.145 132 Y CA 1.850 59.870 58.100 -0.133 0.000 1.148 132 Y CB 0.061 38.344 38.460 -0.295 0.000 0.981 132 Y HN -0.017 nan 8.280 nan 0.000 0.507 133 E N -0.909 119.318 120.200 0.045 0.000 2.110 133 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 133 E C 1.974 178.391 176.600 -0.304 0.000 0.988 133 E CA 1.509 57.826 56.400 -0.137 0.000 0.804 133 E CB -0.676 28.977 29.700 -0.080 0.000 0.745 133 E HN 0.658 nan 8.360 nan 0.000 0.458 134 Y N 2.326 122.460 120.300 -0.277 0.000 2.097 134 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 134 Y C 2.328 178.150 175.900 -0.130 0.000 1.152 134 Y CA 1.797 59.773 58.100 -0.208 0.000 1.136 134 Y CB -0.188 38.186 38.460 -0.143 0.000 0.975 134 Y HN -0.064 nan 8.280 nan 0.000 0.498 135 Q N 0.208 119.824 119.800 -0.308 0.000 2.124 135 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 135 Q C 2.568 178.362 176.000 -0.343 0.000 0.977 135 Q CA 1.452 57.024 55.803 -0.385 0.000 0.850 135 Q CB -0.858 27.736 28.738 -0.240 0.000 0.901 135 Q HN 0.643 nan 8.270 nan 0.000 0.429 136 A N 0.104 122.710 122.820 -0.356 0.000 1.898 136 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 136 A C 1.843 179.436 177.584 0.016 0.000 1.181 136 A CA 1.073 52.981 52.037 -0.215 0.000 0.620 136 A CB -0.704 18.149 19.000 -0.245 0.000 0.819 136 A HN 0.262 nan 8.150 nan 0.000 0.442 137 Y N 0.185 120.370 120.300 -0.193 0.000 2.181 137 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 137 Y C 2.231 178.025 175.900 -0.178 0.000 1.146 137 Y CA 0.649 58.669 58.100 -0.132 0.000 1.164 137 Y CB -0.836 37.580 38.460 -0.073 0.000 0.982 137 Y HN 0.191 nan 8.280 nan 0.000 0.515 138 L N -0.230 120.910 121.223 -0.137 0.000 2.012 138 L HA -0.299 4.040 4.340 -0.001 0.000 0.210 138 L C 2.332 179.127 176.870 -0.124 0.000 1.073 138 L CA 1.728 56.454 54.840 -0.191 0.000 0.748 138 L CB -0.565 41.291 42.059 -0.338 0.000 0.891 138 L HN 0.142 nan 8.230 nan 0.000 0.431 139 K N 0.041 120.368 120.400 -0.122 0.000 2.103 139 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 139 K C 1.922 178.481 176.600 -0.068 0.000 1.048 139 K CA 1.148 57.382 56.287 -0.088 0.000 0.930 139 K CB -0.168 32.281 32.500 -0.084 0.000 0.716 139 K HN 0.284 nan 8.250 nan 0.000 0.444 140 L N -0.390 120.793 121.223 -0.067 0.000 2.554 140 L HA 0.054 4.394 4.340 -0.001 0.000 0.226 140 L C 1.103 177.921 176.870 -0.088 0.000 1.137 140 L CA 0.434 55.228 54.840 -0.077 0.000 0.863 140 L CB -0.115 41.881 42.059 -0.105 0.000 0.985 140 L HN 0.485 nan 8.230 nan 0.000 0.451 141 G N 0.775 109.527 108.800 -0.080 0.000 2.136 141 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.242 141 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.242 141 G C 0.398 175.251 174.900 -0.077 0.000 0.989 141 G CA -0.245 44.813 45.100 -0.070 0.000 0.682 141 G HN 0.403 nan 8.290 nan 0.000 0.522 142 R N 0.447 120.884 120.500 -0.104 0.000 4.138 142 R HA 0.393 4.733 4.340 -0.001 0.000 0.206 142 R C 1.674 177.969 176.300 -0.009 0.000 1.667 142 R CA -0.106 55.926 56.100 -0.113 0.000 1.481 142 R CB 0.363 30.466 30.300 -0.327 0.000 1.388 142 R HN 0.246 nan 8.270 nan 0.000 0.776 143 V N 0.648 120.558 119.914 -0.006 0.000 2.379 143 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 143 V C 2.536 178.662 176.094 0.053 0.000 1.044 143 V CA 1.696 64.006 62.300 0.018 0.000 1.036 143 V CB -0.276 31.549 31.823 0.003 0.000 0.664 143 V HN 0.585 nan 8.190 nan 0.000 0.453 144 E N 1.009 121.236 120.200 0.044 0.000 2.077 144 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 144 E C 2.193 178.844 176.600 0.086 0.000 0.989 144 E CA 1.563 57.997 56.400 0.056 0.000 0.800 144 E CB -0.075 29.649 29.700 0.039 0.000 0.746 144 E HN 0.584 nan 8.360 nan 0.000 0.452 145 K N 0.239 120.711 120.400 0.119 0.000 2.057 145 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 145 K C 2.271 178.988 176.600 0.195 0.000 1.049 145 K CA 1.165 57.569 56.287 0.195 0.000 0.931 145 K CB -0.197 32.508 32.500 0.341 0.000 0.714 145 K HN 0.135 nan 8.250 nan 0.000 0.440 146 A N 1.756 124.720 122.820 0.241 0.000 1.908 146 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 146 A C 1.909 179.657 177.584 0.273 0.000 1.181 146 A CA 1.645 53.827 52.037 0.241 0.000 0.627 146 A CB -0.416 18.645 19.000 0.101 0.000 0.818 146 A HN 0.310 nan 8.150 nan 0.000 0.445 147 E N -0.992 119.314 120.200 0.177 0.000 2.106 147 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 147 E C 2.065 178.706 176.600 0.068 0.000 0.984 147 E CA 1.456 57.934 56.400 0.130 0.000 0.806 147 E CB -0.304 29.449 29.700 0.088 0.000 0.750 147 E HN 0.594 nan 8.360 nan 0.000 0.458 148 T N 1.647 116.230 114.554 0.049 0.000 2.684 148 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 148 T C 1.942 176.631 174.700 -0.017 0.000 1.036 148 T CA 0.876 62.985 62.100 0.015 0.000 1.148 148 T CB -0.180 68.688 68.868 -0.001 0.000 0.863 148 T HN 0.091 nan 8.240 nan 0.000 0.436 149 L N 0.347 121.513 121.223 -0.093 0.000 2.046 149 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 149 L C 2.842 179.672 176.870 -0.066 0.000 1.077 149 L CA 1.263 56.001 54.840 -0.171 0.000 0.747 149 L CB -0.439 41.430 42.059 -0.317 0.000 0.896 149 L HN 0.124 nan 8.230 nan 0.000 0.432 150 R N 0.910 121.335 120.500 -0.124 0.000 2.073 150 R HA -0.205 4.135 4.340 -0.001 0.000 0.234 150 R C 2.279 178.511 176.300 -0.113 0.000 1.134 150 R CA 1.770 57.707 56.100 -0.271 0.000 0.952 150 R CB -0.299 29.819 30.300 -0.303 0.000 0.850 150 R HN 0.180 nan 8.270 nan 0.000 0.433 151 K N -1.187 119.198 120.400 -0.025 0.000 2.026 151 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 151 K C 1.990 178.608 176.600 0.031 0.000 1.048 151 K CA 1.707 57.994 56.287 -0.000 0.000 0.929 151 K CB -0.470 32.046 32.500 0.026 0.000 0.713 151 K HN 0.329 nan 8.250 nan 0.000 0.439 152 W N 1.533 122.768 121.300 -0.108 0.000 2.355 152 W HA -0.182 4.477 4.660 -0.001 0.000 0.309 152 W C 1.539 177.994 176.519 -0.107 0.000 1.206 152 W CA 1.530 58.816 57.345 -0.099 0.000 1.284 152 W CB -0.199 29.197 29.460 -0.107 0.000 1.145 152 W HN 0.033 nan 8.180 nan 0.000 0.502 153 L N 0.635 121.911 121.223 0.089 0.000 2.056 153 L HA -0.261 4.078 4.340 -0.001 0.000 0.207 153 L C 2.239 178.992 176.870 -0.196 0.000 1.078 153 L CA 1.436 56.220 54.840 -0.093 0.000 0.749 153 L CB -1.116 40.922 42.059 -0.035 0.000 0.901 153 L HN -0.006 nan 8.230 nan 0.000 0.433 154 N N 0.212 118.818 118.700 -0.155 0.000 2.166 154 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 154 N C 1.687 177.098 175.510 -0.165 0.000 1.019 154 N CA 1.164 54.128 53.050 -0.144 0.000 0.856 154 N CB -0.162 38.259 38.487 -0.110 0.000 0.993 154 N HN 0.421 nan 8.380 nan 0.000 0.426 155 E N 0.046 120.123 120.200 -0.205 0.000 2.347 155 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 155 E C 1.039 177.469 176.600 -0.284 0.000 1.008 155 E CA 0.465 56.734 56.400 -0.219 0.000 0.852 155 E CB 0.188 29.759 29.700 -0.215 0.000 0.783 155 E HN 0.330 nan 8.360 nan 0.000 0.505 156 R N 0.710 120.982 120.500 -0.380 0.000 2.432 156 R HA 0.158 4.498 4.340 -0.001 0.000 0.260 156 R C 0.712 176.866 176.300 -0.244 0.000 0.935 156 R CA -0.102 55.770 56.100 -0.379 0.000 1.080 156 R CB 0.306 30.234 30.300 -0.620 0.000 1.155 156 R HN -0.049 nan 8.270 nan 0.000 0.531 157 K N 0.000 120.286 120.400 -0.190 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 157 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543