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 1tp0_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VWSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE WNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDWTMQF DATA SEQUENCE VSS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 P HA 0.035 nan 4.420 nan 0.000 0.202 2 P C 0.398 177.716 177.300 0.030 0.000 1.149 2 P CA 1.099 64.208 63.100 0.015 0.000 0.931 2 P CB 0.055 31.758 31.700 0.004 0.000 0.762 3 V N 0.187 120.125 119.914 0.040 0.000 2.472 3 V HA 0.297 4.410 4.120 -0.013 0.000 0.290 3 V C -0.115 176.042 176.094 0.105 0.000 1.037 3 V CA -0.827 61.516 62.300 0.072 0.000 0.908 3 V CB 1.070 32.930 31.823 0.061 0.000 0.985 3 V HN 0.064 nan 8.190 nan 0.000 0.454 4 R N 4.101 124.693 120.500 0.153 0.000 2.404 4 R HA 0.704 5.036 4.340 -0.013 0.000 0.291 4 R C -0.656 175.831 176.300 0.312 0.000 1.025 4 R CA -0.344 55.865 56.100 0.183 0.000 0.991 4 R CB 1.751 32.125 30.300 0.123 0.000 1.053 4 R HN 0.807 nan 8.270 nan 0.000 0.479 5 S N 1.840 117.698 115.700 0.265 0.000 2.618 5 S HA 0.650 5.112 4.470 -0.013 0.000 0.277 5 S C -1.481 173.286 174.600 0.278 0.000 1.138 5 S CA -0.917 57.456 58.200 0.288 0.000 0.844 5 S CB 1.778 65.088 63.200 0.184 0.000 1.127 5 S HN 0.459 nan 8.310 nan 0.000 0.474 6 L N -0.460 120.937 121.223 0.290 0.000 2.466 6 L HA 0.762 5.094 4.340 -0.013 0.000 0.258 6 L C -1.211 175.783 176.870 0.207 0.000 0.973 6 L CA -0.799 54.206 54.840 0.274 0.000 0.826 6 L CB 1.075 43.375 42.059 0.402 0.000 1.372 6 L HN 0.360 nan 8.230 nan 0.000 0.409 7 N N 1.105 119.915 118.700 0.182 0.000 2.498 7 N HA 0.786 5.518 4.740 -0.013 0.000 0.287 7 N C -0.568 175.014 175.510 0.120 0.000 1.097 7 N CA -0.127 53.002 53.050 0.132 0.000 0.973 7 N CB 1.649 40.196 38.487 0.101 0.000 1.153 7 N HN 1.081 nan 8.380 nan 0.000 0.472 8 C N -1.444 117.909 119.300 0.088 0.000 3.295 8 C HA 0.810 5.262 4.460 -0.013 0.000 0.341 8 C C -0.087 174.977 174.990 0.122 0.000 1.418 8 C CA -0.983 58.050 59.018 0.026 0.000 1.240 8 C CB 1.166 28.820 27.740 -0.143 0.000 1.562 8 C HN 0.762 nan 8.230 nan 0.000 0.457 9 T N -0.604 114.002 114.554 0.088 0.000 2.916 9 T HA 0.828 5.170 4.350 -0.013 0.000 0.292 9 T C -1.012 173.752 174.700 0.108 0.000 1.064 9 T CA -0.710 61.494 62.100 0.174 0.000 1.011 9 T CB 1.443 70.375 68.868 0.107 0.000 1.152 9 T HN 0.911 nan 8.240 nan 0.000 0.510 10 L N 0.568 121.885 121.223 0.157 0.000 2.401 10 L HA 0.694 5.026 4.340 -0.013 0.000 0.266 10 L C -0.106 176.935 176.870 0.284 0.000 0.991 10 L CA -1.001 53.917 54.840 0.131 0.000 0.818 10 L CB 2.456 44.432 42.059 -0.138 0.000 1.321 10 L HN 0.606 nan 8.230 nan 0.000 0.413 11 R N 0.799 121.503 120.500 0.340 0.000 2.686 11 R HA 0.344 4.677 4.340 -0.013 0.000 0.283 11 R C -1.409 174.980 176.300 0.149 0.000 0.978 11 R CA -0.921 55.317 56.100 0.229 0.000 0.897 11 R CB 2.584 32.939 30.300 0.092 0.000 1.192 11 R HN 0.716 nan 8.270 nan 0.000 0.457 12 D N 0.264 120.513 120.400 -0.250 0.000 2.398 12 D HA -0.026 4.606 4.640 -0.013 0.000 0.247 12 D C 0.853 176.926 176.300 -0.379 0.000 1.227 12 D CA -0.447 53.098 54.000 -0.758 0.000 0.980 12 D CB 0.661 40.825 40.800 -1.058 0.000 1.106 12 D HN 0.414 nan 8.370 nan 0.000 0.493 13 S N -1.030 114.436 115.700 -0.389 0.000 2.500 13 S HA -0.190 4.272 4.470 -0.013 0.000 0.239 13 S C 1.179 175.695 174.600 -0.141 0.000 0.989 13 S CA 0.568 58.645 58.200 -0.204 0.000 0.951 13 S CB -0.359 62.728 63.200 -0.188 0.000 0.759 13 S HN 0.454 nan 8.310 nan 0.000 0.523 14 Q N 0.409 120.108 119.800 -0.169 0.000 2.246 14 Q HA 0.233 4.565 4.340 -0.013 0.000 0.202 14 Q C 0.048 176.013 176.000 -0.059 0.000 0.883 14 Q CA 0.073 55.833 55.803 -0.072 0.000 0.952 14 Q CB -0.080 28.625 28.738 -0.054 0.000 1.078 14 Q HN 0.549 nan 8.270 nan 0.000 0.493 15 Q N -0.656 119.081 119.800 -0.105 0.000 2.503 15 Q HA -0.188 4.144 4.340 -0.013 0.000 0.267 15 Q C -0.610 175.274 176.000 -0.193 0.000 1.030 15 Q CA 0.893 56.650 55.803 -0.076 0.000 1.041 15 Q CB -1.680 27.076 28.738 0.029 0.000 1.406 15 Q HN 0.383 nan 8.270 nan 0.000 0.524 16 K N 0.506 120.712 120.400 -0.322 0.000 2.174 16 K HA 0.509 4.822 4.320 -0.013 0.000 0.275 16 K C 0.289 176.822 176.600 -0.111 0.000 1.015 16 K CA -0.194 55.871 56.287 -0.369 0.000 0.933 16 K CB 1.124 33.376 32.500 -0.412 0.000 1.025 16 K HN -0.034 nan 8.250 nan 0.000 0.463 17 S N 1.696 117.369 115.700 -0.046 0.000 2.713 17 S HA 0.488 4.951 4.470 -0.013 0.000 0.283 17 S C -0.135 174.518 174.600 0.089 0.000 1.161 17 S CA -0.839 57.392 58.200 0.051 0.000 0.999 17 S CB 0.738 63.963 63.200 0.042 0.000 1.039 17 S HN 0.332 nan 8.310 nan 0.000 0.548 18 L N 1.945 123.250 121.223 0.136 0.000 2.317 18 L HA 0.775 5.107 4.340 -0.013 0.000 0.281 18 L C -0.627 176.280 176.870 0.062 0.000 1.024 18 L CA -0.897 54.029 54.840 0.143 0.000 0.810 18 L CB 1.431 43.639 42.059 0.249 0.000 1.240 18 L HN 0.460 nan 8.230 nan 0.000 0.427 19 V N 0.255 120.192 119.914 0.037 0.000 2.925 19 V HA 0.488 4.600 4.120 -0.013 0.000 0.311 19 V C -0.327 175.752 176.094 -0.025 0.000 1.104 19 V CA -0.854 61.437 62.300 -0.014 0.000 0.954 19 V CB 2.200 34.019 31.823 -0.006 0.000 1.022 19 V HN 0.797 nan 8.190 nan 0.000 0.427 20 M N 3.067 122.624 119.600 -0.072 0.000 2.220 20 M HA 0.206 4.678 4.480 -0.013 0.000 0.343 20 M C 1.326 177.599 176.300 -0.045 0.000 1.470 20 M CA 0.269 55.524 55.300 -0.075 0.000 1.161 20 M CB 1.200 33.722 32.600 -0.130 0.000 1.737 20 M HN 1.168 nan 8.290 nan 0.000 0.464 21 S N 3.537 119.229 115.700 -0.014 0.000 2.355 21 S HA 0.066 4.528 4.470 -0.013 0.000 0.210 21 S C 0.893 175.481 174.600 -0.020 0.000 1.035 21 S CA 1.293 59.491 58.200 -0.003 0.000 1.011 21 S CB -0.037 63.178 63.200 0.025 0.000 1.000 21 S HN 0.859 nan 8.310 nan 0.000 0.423 22 G N 0.165 108.957 108.800 -0.014 0.000 2.606 22 G HA2 0.447 4.399 3.960 -0.013 0.000 0.262 22 G HA3 0.447 4.399 3.960 -0.013 0.000 0.262 22 G C -1.852 172.990 174.900 -0.097 0.000 1.394 22 G CA -0.193 44.888 45.100 -0.033 0.000 1.044 22 G HN 0.412 nan 8.290 nan 0.000 0.553 23 P HA 0.009 nan 4.420 nan 0.000 0.222 23 P C -0.293 176.643 177.300 -0.606 0.000 1.153 23 P CA 1.149 63.998 63.100 -0.418 0.000 0.798 23 P CB 0.213 31.610 31.700 -0.505 0.000 0.796 24 Y N -0.582 119.721 120.300 0.004 0.000 2.698 24 Y HA 0.471 5.019 4.550 -0.004 0.000 0.261 24 Y C 0.398 176.318 175.900 0.032 0.000 1.104 24 Y CA -0.740 57.370 58.100 0.018 0.000 1.145 24 Y CB 0.510 38.987 38.460 0.028 0.000 1.191 24 Y HN -0.033 nan 8.280 nan 0.000 0.564 25 E N 0.653 120.916 120.200 0.104 0.000 2.356 25 E HA 0.659 5.001 4.350 -0.013 0.000 0.275 25 E C -1.760 174.880 176.600 0.066 0.000 0.904 25 E CA -0.643 55.818 56.400 0.101 0.000 0.757 25 E CB 1.741 31.498 29.700 0.095 0.000 1.232 25 E HN 0.155 nan 8.360 nan 0.000 0.442 26 L N 2.881 124.161 121.223 0.094 0.000 2.342 26 L HA 0.615 4.947 4.340 -0.013 0.000 0.271 26 L C -0.311 176.624 176.870 0.109 0.000 1.008 26 L CA -0.806 54.089 54.840 0.091 0.000 0.818 26 L CB 1.799 43.937 42.059 0.131 0.000 1.296 26 L HN 0.392 nan 8.230 nan 0.000 0.427 27 K N 1.384 121.839 120.400 0.093 0.000 2.385 27 K HA 0.819 5.131 4.320 -0.013 0.000 0.248 27 K C -1.179 175.482 176.600 0.102 0.000 0.955 27 K CA -0.767 55.579 56.287 0.098 0.000 0.816 27 K CB 2.612 35.154 32.500 0.069 0.000 1.250 27 K HN 0.638 nan 8.250 nan 0.000 0.434 28 A N 2.452 125.334 122.820 0.103 0.000 2.330 28 A HA 0.779 5.091 4.320 -0.013 0.000 0.327 28 A C -1.255 176.348 177.584 0.031 0.000 1.155 28 A CA -0.610 51.473 52.037 0.076 0.000 0.803 28 A CB 0.303 19.353 19.000 0.083 0.000 1.208 28 A HN 0.480 nan 8.150 nan 0.000 0.477 29 L N -0.863 120.356 121.223 -0.006 0.000 2.775 29 L HA 0.539 4.871 4.340 -0.013 0.000 0.263 29 L C -0.854 175.982 176.870 -0.057 0.000 1.017 29 L CA -1.161 53.677 54.840 -0.003 0.000 0.891 29 L CB 0.282 42.372 42.059 0.051 0.000 1.482 29 L HN 0.591 nan 8.230 nan 0.000 0.410 30 H N 1.117 120.198 119.070 0.019 0.000 2.819 30 H HA 0.710 5.257 4.556 -0.016 0.000 0.303 30 H C -0.827 174.511 175.328 0.017 0.000 1.058 30 H CA 0.427 56.483 56.048 0.014 0.000 1.471 30 H CB 0.862 30.627 29.762 0.006 0.000 1.480 30 H HN 0.436 nan 8.280 nan 0.000 0.517 31 L N 2.847 124.130 121.223 0.100 0.000 2.370 31 L HA 0.475 4.808 4.340 -0.013 0.000 0.266 31 L C -0.657 176.250 176.870 0.062 0.000 1.002 31 L CA -0.476 54.405 54.840 0.068 0.000 0.818 31 L CB 2.097 44.181 42.059 0.042 0.000 1.325 31 L HN 0.695 nan 8.230 nan 0.000 0.418 32 Q N 0.610 120.438 119.800 0.048 0.000 2.522 32 Q HA 0.556 4.888 4.340 -0.013 0.000 0.285 32 Q C 0.035 176.052 176.000 0.028 0.000 0.982 32 Q CA 0.042 55.869 55.803 0.040 0.000 0.805 32 Q CB 2.119 30.882 28.738 0.041 0.000 1.457 32 Q HN 0.894 nan 8.270 nan 0.000 0.394 33 G N 1.506 110.321 108.800 0.025 0.000 2.556 33 G HA2 -0.417 3.535 3.960 -0.013 0.000 0.283 33 G HA3 -0.417 3.535 3.960 -0.013 0.000 0.283 33 G C 0.367 175.277 174.900 0.016 0.000 1.177 33 G CA 0.806 45.917 45.100 0.019 0.000 0.978 33 G HN 0.631 nan 8.290 nan 0.000 0.554 34 Q N 0.343 120.150 119.800 0.012 0.000 2.061 34 Q HA 0.057 4.389 4.340 -0.013 0.000 0.204 34 Q C 2.214 178.218 176.000 0.008 0.000 0.984 34 Q CA 2.443 58.252 55.803 0.008 0.000 0.846 34 Q CB -0.556 28.185 28.738 0.006 0.000 0.902 34 Q HN 0.731 nan 8.270 nan 0.000 0.421 35 D N -0.186 120.220 120.400 0.010 0.000 2.203 35 D HA -0.205 4.427 4.640 -0.013 0.000 0.199 35 D C 1.521 177.827 176.300 0.009 0.000 0.997 35 D CA 1.086 55.092 54.000 0.010 0.000 0.863 35 D CB -0.182 40.628 40.800 0.017 0.000 0.928 35 D HN 0.121 nan 8.370 nan 0.000 0.458 36 M N 0.706 120.314 119.600 0.014 0.000 2.116 36 M HA -0.242 4.230 4.480 -0.013 0.000 0.255 36 M C 1.532 177.835 176.300 0.005 0.000 1.075 36 M CA 1.460 56.770 55.300 0.015 0.000 1.087 36 M CB -0.067 32.545 32.600 0.020 0.000 1.340 36 M HN -0.090 nan 8.290 nan 0.000 0.402 37 E N -0.122 120.078 120.200 -0.000 0.000 2.171 37 E HA -0.259 4.083 4.350 -0.013 0.000 0.197 37 E C 1.956 178.542 176.600 -0.023 0.000 0.997 37 E CA 1.566 57.960 56.400 -0.011 0.000 0.810 37 E CB -0.593 29.100 29.700 -0.011 0.000 0.738 37 E HN 0.727 nan 8.360 nan 0.000 0.467 38 Q N 0.751 120.539 119.800 -0.020 0.000 2.224 38 Q HA -0.113 4.219 4.340 -0.013 0.000 0.203 38 Q C 1.077 177.051 176.000 -0.045 0.000 0.970 38 Q CA 0.440 56.224 55.803 -0.032 0.000 0.865 38 Q CB -0.268 28.458 28.738 -0.020 0.000 0.922 38 Q HN 0.439 nan 8.270 nan 0.000 0.445 39 Q N 0.944 120.727 119.800 -0.029 0.000 2.349 39 Q HA 0.085 4.417 4.340 -0.013 0.000 0.287 39 Q C -0.483 175.462 176.000 -0.092 0.000 1.044 39 Q CA -0.294 55.490 55.803 -0.032 0.000 0.918 39 Q CB 0.587 29.329 28.738 0.008 0.000 1.242 39 Q HN -0.117 nan 8.270 nan 0.000 0.405 40 V N 3.702 123.527 119.914 -0.149 0.000 2.655 40 V HA 0.066 4.178 4.120 -0.013 0.000 0.300 40 V C 0.180 176.048 176.094 -0.376 0.000 1.044 40 V CA -0.313 61.777 62.300 -0.351 0.000 1.095 40 V CB 1.076 32.543 31.823 -0.594 0.000 0.952 40 V HN 0.654 nan 8.190 nan 0.000 0.485 41 V N 4.380 124.050 119.914 -0.406 0.000 2.435 41 V HA 0.431 4.543 4.120 -0.013 0.000 0.290 41 V C -0.530 175.331 176.094 -0.388 0.000 1.030 41 V CA -0.656 61.493 62.300 -0.252 0.000 0.881 41 V CB 1.466 33.212 31.823 -0.129 0.000 0.983 41 V HN 0.897 nan 8.190 nan 0.000 0.445 42 W N 1.872 123.100 121.300 -0.120 0.000 2.578 42 W HA 0.636 5.293 4.660 -0.005 0.000 0.353 42 W C 0.450 176.904 176.519 -0.110 0.000 1.088 42 W CA -0.680 56.575 57.345 -0.151 0.000 1.235 42 W CB 1.458 30.792 29.460 -0.210 0.000 1.362 42 W HN 0.454 nan 8.180 nan 0.000 0.592 43 S N 3.609 119.401 115.700 0.153 0.000 2.601 43 S HA 0.449 4.911 4.470 -0.013 0.000 0.312 43 S C -0.682 173.979 174.600 0.101 0.000 1.107 43 S CA -0.732 57.527 58.200 0.100 0.000 1.129 43 S CB -0.212 63.020 63.200 0.053 0.000 0.982 43 S HN 0.531 nan 8.310 nan 0.000 0.469 44 M N 4.912 124.546 119.600 0.057 0.000 2.108 44 M HA 0.411 4.884 4.480 -0.013 0.000 0.354 44 M C -0.830 175.406 176.300 -0.108 0.000 1.229 44 M CA 0.047 55.302 55.300 -0.075 0.000 1.081 44 M CB 0.621 33.121 32.600 -0.166 0.000 1.606 44 M HN 0.542 nan 8.290 nan 0.000 0.467 45 S N 4.590 120.214 115.700 -0.126 0.000 2.509 45 S HA 0.567 5.029 4.470 -0.013 0.000 0.297 45 S C -1.020 173.427 174.600 -0.256 0.000 1.118 45 S CA -0.517 57.647 58.200 -0.061 0.000 1.074 45 S CB 0.842 64.091 63.200 0.082 0.000 1.038 45 S HN 0.581 nan 8.310 nan 0.000 0.498 46 F N 2.854 122.861 119.950 0.094 0.000 2.351 46 F HA 0.326 4.846 4.527 -0.012 0.000 0.362 46 F C 0.764 176.601 175.800 0.062 0.000 1.131 46 F CA -0.775 57.275 58.000 0.083 0.000 1.187 46 F CB 0.051 39.096 39.000 0.076 0.000 1.434 46 F HN 0.340 nan 8.300 nan 0.000 0.553 47 V N -0.122 119.867 119.914 0.126 0.000 3.513 47 V HA 0.480 4.592 4.120 -0.013 0.000 0.297 47 V C 0.166 176.309 176.094 0.083 0.000 1.058 47 V CA -1.053 61.298 62.300 0.085 0.000 1.003 47 V CB 0.771 32.621 31.823 0.045 0.000 1.236 47 V HN 0.427 nan 8.190 nan 0.000 0.436 48 Q N 0.779 120.607 119.800 0.047 0.000 2.293 48 Q HA 0.708 5.040 4.340 -0.013 0.000 0.251 48 Q C 0.210 176.225 176.000 0.025 0.000 0.930 48 Q CA 0.676 56.501 55.803 0.036 0.000 0.893 48 Q CB 1.117 29.865 28.738 0.016 0.000 1.215 48 Q HN 1.352 nan 8.270 nan 0.000 0.425 49 G N 0.812 109.626 108.800 0.024 0.000 2.327 49 G HA2 -0.022 3.930 3.960 -0.013 0.000 0.291 49 G HA3 -0.022 3.930 3.960 -0.013 0.000 0.291 49 G C -1.445 173.465 174.900 0.017 0.000 1.290 49 G CA -0.828 44.278 45.100 0.011 0.000 0.857 49 G HN 0.404 nan 8.290 nan 0.000 0.520 50 E N 0.707 120.912 120.200 0.008 0.000 2.328 50 E HA 0.211 4.553 4.350 -0.013 0.000 0.265 50 E C -0.156 176.460 176.600 0.027 0.000 1.057 50 E CA 0.277 56.684 56.400 0.012 0.000 0.916 50 E CB 0.738 30.440 29.700 0.002 0.000 0.993 50 E HN 0.499 nan 8.360 nan 0.000 0.446 51 E N 2.596 122.816 120.200 0.033 0.000 2.235 51 E HA 0.464 4.806 4.350 -0.013 0.000 0.265 51 E C -1.155 175.468 176.600 0.038 0.000 0.940 51 E CA -0.612 55.816 56.400 0.046 0.000 0.819 51 E CB 1.520 31.253 29.700 0.054 0.000 1.206 51 E HN 0.382 nan 8.360 nan 0.000 0.409 52 S N 0.377 116.104 115.700 0.044 0.000 2.688 52 S HA 0.150 4.612 4.470 -0.013 0.000 0.275 52 S C 0.374 174.998 174.600 0.040 0.000 1.175 52 S CA -0.334 57.888 58.200 0.037 0.000 0.818 52 S CB 0.751 63.971 63.200 0.033 0.000 1.157 52 S HN 0.761 nan 8.310 nan 0.000 0.482 53 N N 1.619 120.338 118.700 0.032 0.000 2.166 53 N HA -0.126 4.606 4.740 -0.013 0.000 0.186 53 N C 0.418 175.950 175.510 0.037 0.000 1.019 53 N CA 1.882 54.951 53.050 0.032 0.000 0.856 53 N CB -0.543 37.959 38.487 0.024 0.000 0.993 53 N HN 0.801 nan 8.380 nan 0.000 0.426 54 D N -1.057 119.364 120.400 0.035 0.000 2.501 54 D HA 0.113 4.745 4.640 -0.013 0.000 0.224 54 D C -0.321 176.001 176.300 0.037 0.000 1.202 54 D CA -0.285 53.736 54.000 0.034 0.000 0.829 54 D CB 0.091 40.906 40.800 0.025 0.000 1.023 54 D HN 0.262 nan 8.370 nan 0.000 0.499 55 K N 1.468 121.896 120.400 0.047 0.000 2.705 55 K HA 0.279 4.591 4.320 -0.013 0.000 0.238 55 K C -1.447 175.196 176.600 0.072 0.000 0.996 55 K CA -0.555 55.764 56.287 0.052 0.000 1.007 55 K CB 0.972 33.500 32.500 0.047 0.000 1.206 55 K HN -0.140 nan 8.250 nan 0.000 0.488 56 I N 5.811 126.438 120.570 0.095 0.000 2.355 56 I HA 0.334 4.497 4.170 -0.013 0.000 0.288 56 I C -2.217 173.981 176.117 0.136 0.000 0.999 56 I CA -2.833 58.551 61.300 0.141 0.000 1.163 56 I CB 1.060 39.193 38.000 0.221 0.000 1.316 56 I HN 0.487 nan 8.210 nan 0.000 0.454 57 P HA 0.239 nan 4.420 nan 0.000 0.276 57 P C -0.557 176.793 177.300 0.084 0.000 1.235 57 P CA 0.086 63.245 63.100 0.098 0.000 0.772 57 P CB 1.564 33.304 31.700 0.067 0.000 0.871 58 V N 0.029 119.993 119.914 0.083 0.000 3.181 58 V HA 0.966 5.078 4.120 -0.013 0.000 0.308 58 V C -1.109 175.054 176.094 0.114 0.000 1.214 58 V CA -1.484 60.808 62.300 -0.013 0.000 1.053 58 V CB 1.673 33.396 31.823 -0.166 0.000 1.069 58 V HN 0.647 nan 8.190 nan 0.000 0.441 59 A N 1.814 124.679 122.820 0.075 0.000 2.365 59 A HA 0.935 5.247 4.320 -0.013 0.000 0.318 59 A C -1.032 176.652 177.584 0.167 0.000 1.091 59 A CA -0.769 51.400 52.037 0.220 0.000 0.763 59 A CB 1.464 20.563 19.000 0.165 0.000 1.248 59 A HN 1.053 nan 8.150 nan 0.000 0.442 60 L N 2.178 123.538 121.223 0.228 0.000 2.343 60 L HA 0.698 5.030 4.340 -0.013 0.000 0.278 60 L C 0.448 177.475 176.870 0.261 0.000 0.996 60 L CA -0.370 54.497 54.840 0.045 0.000 0.831 60 L CB 2.034 43.787 42.059 -0.511 0.000 1.232 60 L HN 0.873 nan 8.230 nan 0.000 0.413 61 G N 2.506 111.389 108.800 0.138 0.000 2.605 61 G HA2 0.678 4.630 3.960 -0.013 0.000 0.296 61 G HA3 0.678 4.630 3.960 -0.013 0.000 0.296 61 G C -1.322 173.463 174.900 -0.191 0.000 1.304 61 G CA -0.749 44.129 45.100 -0.371 0.000 0.941 61 G HN 0.189 nan 8.290 nan 0.000 0.475 62 L N 0.902 121.878 121.223 -0.413 0.000 2.397 62 L HA 0.305 4.637 4.340 -0.013 0.000 0.271 62 L C 1.103 177.791 176.870 -0.302 0.000 1.148 62 L CA -0.159 54.399 54.840 -0.470 0.000 0.825 62 L CB 1.003 42.776 42.059 -0.477 0.000 1.117 62 L HN 0.506 nan 8.230 nan 0.000 0.456 63 K N 2.993 123.248 120.400 -0.241 0.000 2.447 63 K HA -0.006 4.306 4.320 -0.013 0.000 0.281 63 K C 0.318 176.844 176.600 -0.124 0.000 1.031 63 K CA 0.404 56.611 56.287 -0.134 0.000 1.019 63 K CB 0.120 32.563 32.500 -0.094 0.000 0.918 63 K HN 0.692 nan 8.250 nan 0.000 0.476 64 E N 0.807 120.959 120.200 -0.080 0.000 3.799 64 E HA -0.261 4.081 4.350 -0.013 0.000 0.320 64 E C -0.882 175.673 176.600 -0.075 0.000 0.760 64 E CA 1.216 57.581 56.400 -0.059 0.000 1.153 64 E CB -0.632 29.036 29.700 -0.053 0.000 1.589 64 E HN 0.595 nan 8.360 nan 0.000 0.448 65 K N 0.864 121.190 120.400 -0.123 0.000 2.270 65 K HA 0.278 4.590 4.320 -0.013 0.000 0.255 65 K C -0.086 176.427 176.600 -0.145 0.000 0.936 65 K CA -0.352 55.859 56.287 -0.127 0.000 0.809 65 K CB 0.851 33.252 32.500 -0.165 0.000 1.131 65 K HN 0.210 nan 8.250 nan 0.000 0.427 66 N N 3.944 122.603 118.700 -0.069 0.000 3.193 66 N HA 0.088 4.820 4.740 -0.013 0.000 0.312 66 N C -0.959 174.533 175.510 -0.030 0.000 1.261 66 N CA -0.140 52.900 53.050 -0.016 0.000 1.208 66 N CB -0.095 38.416 38.487 0.041 0.000 1.471 66 N HN 0.188 nan 8.380 nan 0.000 0.548 67 L N 1.662 122.777 121.223 -0.180 0.000 2.409 67 L HA 0.468 4.800 4.340 -0.013 0.000 0.272 67 L C -1.245 175.459 176.870 -0.276 0.000 0.980 67 L CA -0.982 53.803 54.840 -0.091 0.000 0.826 67 L CB 1.235 43.245 42.059 -0.082 0.000 1.268 67 L HN 0.255 nan 8.230 nan 0.000 0.407 68 Y N 2.401 122.766 120.300 0.109 0.000 2.536 68 Y HA 0.474 5.018 4.550 -0.009 0.000 0.347 68 Y C -0.108 176.000 175.900 0.346 0.000 1.000 68 Y CA -0.719 57.499 58.100 0.197 0.000 1.051 68 Y CB 2.232 40.724 38.460 0.054 0.000 1.259 68 Y HN 0.338 nan 8.280 nan 0.000 0.468 69 L N 2.434 123.962 121.223 0.509 0.000 2.361 69 L HA 0.289 4.621 4.340 -0.013 0.000 0.278 69 L C 0.185 177.449 176.870 0.658 0.000 1.113 69 L CA 0.271 55.371 54.840 0.432 0.000 0.849 69 L CB 0.720 42.832 42.059 0.089 0.000 1.155 69 L HN 0.592 nan 8.230 nan 0.000 0.452 70 S N 2.457 118.430 115.700 0.455 0.000 2.638 70 S HA 0.562 5.024 4.470 -0.013 0.000 0.302 70 S C -1.123 173.599 174.600 0.203 0.000 1.096 70 S CA -0.512 57.809 58.200 0.201 0.000 0.953 70 S CB 1.643 64.800 63.200 -0.071 0.000 1.107 70 S HN 0.640 nan 8.310 nan 0.000 0.503 71 C N 3.176 122.466 119.300 -0.017 0.000 2.340 71 C HA 0.845 5.297 4.460 -0.013 0.000 0.323 71 C C -0.439 174.586 174.990 0.058 0.000 1.260 71 C CA -0.395 58.658 59.018 0.058 0.000 1.464 71 C CB -0.176 27.538 27.740 -0.042 0.000 2.156 71 C HN 0.713 nan 8.230 nan 0.000 0.476 72 V N 2.950 122.910 119.914 0.076 0.000 3.130 72 V HA 0.672 4.784 4.120 -0.013 0.000 0.310 72 V C -0.821 175.245 176.094 -0.046 0.000 1.158 72 V CA -0.950 61.375 62.300 0.042 0.000 1.029 72 V CB 1.607 33.413 31.823 -0.029 0.000 1.057 72 V HN 0.638 nan 8.190 nan 0.000 0.436 73 L N 2.196 123.392 121.223 -0.045 0.000 2.331 73 L HA 0.624 4.956 4.340 -0.013 0.000 0.278 73 L C 0.038 176.838 176.870 -0.116 0.000 1.106 73 L CA -0.041 54.705 54.840 -0.158 0.000 0.824 73 L CB 1.156 43.159 42.059 -0.093 0.000 1.142 73 L HN 0.825 nan 8.230 nan 0.000 0.443 74 K N 2.745 123.063 120.400 -0.138 0.000 2.581 74 K HA 0.222 4.534 4.320 -0.013 0.000 0.249 74 K C -1.151 175.398 176.600 -0.084 0.000 0.966 74 K CA -0.561 55.675 56.287 -0.086 0.000 0.811 74 K CB 1.231 33.694 32.500 -0.062 0.000 1.223 74 K HN 0.564 nan 8.250 nan 0.000 0.438 75 D N 3.554 123.918 120.400 -0.061 0.000 2.723 75 D HA -0.166 4.466 4.640 -0.013 0.000 0.236 75 D C -0.925 175.336 176.300 -0.064 0.000 1.138 75 D CA 1.746 55.717 54.000 -0.049 0.000 0.676 75 D CB -0.757 40.021 40.800 -0.035 0.000 1.069 75 D HN 0.848 nan 8.370 nan 0.000 0.430 76 D N -1.460 118.891 120.400 -0.081 0.000 2.837 76 D HA -0.245 4.387 4.640 -0.013 0.000 0.230 76 D C 0.249 176.457 176.300 -0.153 0.000 1.152 76 D CA 1.535 55.478 54.000 -0.095 0.000 0.736 76 D CB -0.646 40.122 40.800 -0.054 0.000 1.084 76 D HN 0.617 nan 8.370 nan 0.000 0.429 77 K N 0.203 120.468 120.400 -0.224 0.000 2.535 77 K HA 0.418 4.730 4.320 -0.013 0.000 0.251 77 K C -3.088 173.174 176.600 -0.564 0.000 0.942 77 K CA -1.778 54.295 56.287 -0.358 0.000 0.798 77 K CB 2.393 34.785 32.500 -0.180 0.000 1.267 77 K HN -0.358 nan 8.250 nan 0.000 0.434 78 P HA 0.036 nan 4.420 nan 0.000 0.262 78 P C -1.192 175.769 177.300 -0.564 0.000 1.182 78 P CA 0.196 62.524 63.100 -1.287 0.000 0.761 78 P CB 0.756 31.173 31.700 -2.139 0.000 0.795 79 T N 3.189 117.575 114.554 -0.280 0.000 2.909 79 T HA 0.460 4.803 4.350 -0.013 0.000 0.299 79 T C -0.800 173.949 174.700 0.081 0.000 1.073 79 T CA -0.494 61.584 62.100 -0.037 0.000 0.999 79 T CB 1.023 69.872 68.868 -0.031 0.000 1.098 79 T HN 0.098 nan 8.240 nan 0.000 0.477 80 L N 3.369 124.693 121.223 0.168 0.000 2.357 80 L HA 0.708 5.040 4.340 -0.013 0.000 0.273 80 L C -0.362 176.609 176.870 0.168 0.000 1.080 80 L CA 0.201 55.173 54.840 0.220 0.000 0.803 80 L CB 0.881 43.078 42.059 0.229 0.000 1.174 80 L HN 0.865 nan 8.230 nan 0.000 0.443 81 Q N 3.537 123.443 119.800 0.177 0.000 2.522 81 Q HA 0.457 4.789 4.340 -0.013 0.000 0.285 81 Q C -2.039 174.074 176.000 0.189 0.000 0.982 81 Q CA -1.045 54.847 55.803 0.148 0.000 0.805 81 Q CB 1.272 30.058 28.738 0.080 0.000 1.457 81 Q HN 0.413 nan 8.270 nan 0.000 0.394 82 L N 1.780 123.127 121.223 0.207 0.000 2.275 82 L HA 0.504 4.836 4.340 -0.013 0.000 0.288 82 L C -0.302 176.720 176.870 0.253 0.000 1.046 82 L CA 0.178 55.175 54.840 0.262 0.000 0.805 82 L CB 1.129 43.356 42.059 0.280 0.000 1.193 82 L HN 0.881 nan 8.230 nan 0.000 0.426 83 E N 1.529 121.894 120.200 0.275 0.000 2.199 83 E HA 0.376 4.718 4.350 -0.013 0.000 0.269 83 E C -0.888 175.857 176.600 0.241 0.000 0.899 83 E CA -0.484 56.044 56.400 0.213 0.000 0.772 83 E CB 1.693 31.547 29.700 0.257 0.000 1.155 83 E HN 0.560 nan 8.360 nan 0.000 0.408 84 S N 1.768 117.569 115.700 0.168 0.000 2.565 84 S HA 0.387 4.849 4.470 -0.013 0.000 0.274 84 S C -0.260 174.372 174.600 0.053 0.000 1.309 84 S CA -0.698 57.588 58.200 0.143 0.000 1.043 84 S CB 1.128 64.422 63.200 0.157 0.000 0.939 84 S HN 0.440 nan 8.310 nan 0.000 0.504 85 V N -0.290 119.608 119.914 -0.028 0.000 3.130 85 V HA 0.568 4.680 4.120 -0.013 0.000 0.310 85 V C -0.585 175.467 176.094 -0.070 0.000 1.158 85 V CA -1.267 60.912 62.300 -0.202 0.000 1.029 85 V CB 1.861 33.180 31.823 -0.841 0.000 1.057 85 V HN 0.719 nan 8.190 nan 0.000 0.436 86 D N 3.688 124.095 120.400 0.012 0.000 2.412 86 D HA 0.176 4.808 4.640 -0.013 0.000 0.257 86 D C -1.341 175.054 176.300 0.158 0.000 1.217 86 D CA -1.201 52.864 54.000 0.109 0.000 0.897 86 D CB 1.919 42.811 40.800 0.154 0.000 1.132 86 D HN 0.574 nan 8.370 nan 0.000 0.493 87 P HA -0.127 nan 4.420 nan 0.000 0.231 87 P C 0.730 178.101 177.300 0.119 0.000 1.158 87 P CA 0.649 63.818 63.100 0.114 0.000 0.763 87 P CB 0.487 32.228 31.700 0.068 0.000 0.805 88 K N -0.296 120.172 120.400 0.112 0.000 2.202 88 K HA 0.100 4.412 4.320 -0.013 0.000 0.201 88 K C 1.463 178.102 176.600 0.065 0.000 1.051 88 K CA 0.575 56.908 56.287 0.076 0.000 0.977 88 K CB -0.256 32.275 32.500 0.053 0.000 0.792 88 K HN 0.193 nan 8.250 nan 0.000 0.469 89 N N 0.108 118.868 118.700 0.100 0.000 2.398 89 N HA -0.002 4.730 4.740 -0.013 0.000 0.188 89 N C -0.358 174.981 175.510 -0.284 0.000 1.122 89 N CA 0.368 53.384 53.050 -0.058 0.000 0.866 89 N CB 0.308 38.749 38.487 -0.075 0.000 0.970 89 N HN 0.112 nan 8.380 nan 0.000 0.462 90 Y N 0.695 120.969 120.300 -0.043 0.000 2.499 90 Y HA 0.447 4.990 4.550 -0.011 0.000 0.347 90 Y C -1.885 174.029 175.900 0.023 0.000 0.987 90 Y CA -2.114 55.941 58.100 -0.075 0.000 1.044 90 Y CB 1.339 39.702 38.460 -0.161 0.000 1.245 90 Y HN -0.094 nan 8.280 nan 0.000 0.461 91 P HA 0.404 nan 4.420 nan 0.000 0.281 91 P C -1.634 175.602 177.300 -0.107 0.000 1.264 91 P CA -0.768 62.358 63.100 0.042 0.000 0.824 91 P CB 1.946 33.728 31.700 0.138 0.000 1.092 92 K N -0.371 119.908 120.400 -0.202 0.000 2.444 92 K HA 0.435 4.747 4.320 -0.013 0.000 0.252 92 K C 0.548 177.088 176.600 -0.100 0.000 0.993 92 K CA -1.053 55.125 56.287 -0.182 0.000 0.847 92 K CB 1.985 34.301 32.500 -0.307 0.000 1.340 92 K HN 0.031 nan 8.250 nan 0.000 0.446 93 K N 0.199 120.561 120.400 -0.062 0.000 2.148 93 K HA -0.106 4.206 4.320 -0.013 0.000 0.204 93 K C 0.411 176.996 176.600 -0.026 0.000 1.050 93 K CA 1.254 57.529 56.287 -0.019 0.000 0.942 93 K CB -0.027 32.469 32.500 -0.007 0.000 0.724 93 K HN 0.287 nan 8.250 nan 0.000 0.446 94 K N 1.654 122.020 120.400 -0.057 0.000 2.360 94 K HA 0.141 4.453 4.320 -0.013 0.000 0.235 94 K C -0.623 175.942 176.600 -0.059 0.000 1.077 94 K CA -0.049 56.210 56.287 -0.047 0.000 1.035 94 K CB 0.217 32.689 32.500 -0.047 0.000 1.623 94 K HN -0.139 nan 8.250 nan 0.000 0.462 95 M N 1.931 121.513 119.600 -0.031 0.000 2.241 95 M HA 0.198 4.671 4.480 -0.013 0.000 0.335 95 M C 0.192 176.550 176.300 0.095 0.000 1.122 95 M CA -0.411 54.896 55.300 0.013 0.000 1.164 95 M CB 0.678 33.294 32.600 0.027 0.000 1.459 95 M HN 0.389 nan 8.290 nan 0.000 0.461 96 E N 1.033 121.379 120.200 0.243 0.000 2.398 96 E HA -0.008 4.334 4.350 -0.013 0.000 0.263 96 E C 0.661 177.309 176.600 0.080 0.000 1.046 96 E CA 0.100 56.606 56.400 0.176 0.000 0.908 96 E CB 0.476 30.325 29.700 0.247 0.000 0.963 96 E HN 0.349 nan 8.360 nan 0.000 0.431 97 K N 2.803 123.168 120.400 -0.057 0.000 2.089 97 K HA -0.255 4.057 4.320 -0.013 0.000 0.210 97 K C 1.603 178.041 176.600 -0.269 0.000 1.048 97 K CA 2.026 58.218 56.287 -0.159 0.000 0.926 97 K CB -0.040 32.343 32.500 -0.196 0.000 0.714 97 K HN 0.562 nan 8.250 nan 0.000 0.448 98 R N -1.118 119.185 120.500 -0.328 0.000 2.241 98 R HA -0.098 4.234 4.340 -0.013 0.000 0.224 98 R C 1.235 177.240 176.300 -0.491 0.000 1.101 98 R CA 1.450 57.273 56.100 -0.462 0.000 0.995 98 R CB -0.485 29.513 30.300 -0.504 0.000 0.870 98 R HN 0.144 nan 8.270 nan 0.000 0.463 99 F N 0.910 120.760 119.950 -0.168 0.000 2.749 99 F HA 0.236 4.754 4.527 -0.015 0.000 0.300 99 F C 0.424 176.123 175.800 -0.168 0.000 1.103 99 F CA -0.408 57.551 58.000 -0.068 0.000 1.342 99 F CB 0.612 39.609 39.000 -0.006 0.000 1.098 99 F HN -0.234 nan 8.300 nan 0.000 0.586 100 V N -0.048 119.742 119.914 -0.207 0.000 2.432 100 V HA 0.111 4.223 4.120 -0.013 0.000 0.275 100 V C -0.842 174.941 176.094 -0.518 0.000 1.043 100 V CA -0.740 61.430 62.300 -0.215 0.000 0.925 100 V CB 0.300 32.046 31.823 -0.128 0.000 0.985 100 V HN 0.126 nan 8.190 nan 0.000 0.466 101 W N 2.675 123.993 121.300 0.030 0.000 2.656 101 W HA 0.489 5.144 4.660 -0.009 0.000 0.327 101 W C 0.091 176.655 176.519 0.076 0.000 1.041 101 W CA -0.582 56.794 57.345 0.051 0.000 1.229 101 W CB 0.997 30.488 29.460 0.053 0.000 1.397 101 W HN 0.446 nan 8.180 nan 0.000 0.479 102 N N 2.853 121.705 118.700 0.252 0.000 2.401 102 N HA 0.116 4.848 4.740 -0.013 0.000 0.255 102 N C -0.367 175.240 175.510 0.162 0.000 1.110 102 N CA -0.459 52.688 53.050 0.160 0.000 0.949 102 N CB 0.785 39.322 38.487 0.083 0.000 1.110 102 N HN 0.256 nan 8.380 nan 0.000 0.490 103 K N 4.156 124.623 120.400 0.112 0.000 2.285 103 K HA 0.265 4.578 4.320 -0.013 0.000 0.286 103 K C -0.906 175.639 176.600 -0.092 0.000 1.072 103 K CA -0.224 56.005 56.287 -0.096 0.000 0.913 103 K CB 0.386 32.891 32.500 0.008 0.000 1.067 103 K HN 0.490 nan 8.250 nan 0.000 0.479 104 I N 4.383 124.857 120.570 -0.160 0.000 2.362 104 I HA 0.137 4.300 4.170 -0.013 0.000 0.289 104 I C -0.231 175.835 176.117 -0.086 0.000 0.994 104 I CA -0.631 60.633 61.300 -0.060 0.000 1.158 104 I CB 1.747 39.759 38.000 0.020 0.000 1.315 104 I HN 0.535 nan 8.210 nan 0.000 0.451 105 E N 7.138 127.316 120.200 -0.037 0.000 1.963 105 E HA 0.229 4.571 4.350 -0.013 0.000 0.274 105 E C 0.389 176.982 176.600 -0.013 0.000 1.061 105 E CA -0.255 56.130 56.400 -0.025 0.000 0.847 105 E CB 0.912 30.616 29.700 0.006 0.000 1.083 105 E HN 0.548 nan 8.360 nan 0.000 0.402 106 I N 0.419 120.975 120.570 -0.022 0.000 6.460 106 I HA 0.089 4.251 4.170 -0.013 0.000 0.171 106 I C 1.686 177.796 176.117 -0.011 0.000 0.892 106 I CA -0.344 60.945 61.300 -0.018 0.000 1.533 106 I CB -0.254 37.726 38.000 -0.033 0.000 1.307 106 I HN 0.229 nan 8.210 nan 0.000 0.472 107 N N 1.712 120.403 118.700 -0.015 0.000 2.024 107 N HA -0.220 4.512 4.740 -0.013 0.000 0.189 107 N C 1.010 176.520 175.510 -0.001 0.000 1.095 107 N CA 2.384 55.429 53.050 -0.009 0.000 0.890 107 N CB -0.304 38.174 38.487 -0.015 0.000 1.050 107 N HN 0.817 nan 8.380 nan 0.000 0.429 108 N N -1.094 117.607 118.700 0.000 0.000 2.200 108 N HA 0.084 4.816 4.740 -0.013 0.000 0.224 108 N C -0.756 174.762 175.510 0.014 0.000 1.179 108 N CA -0.087 52.971 53.050 0.012 0.000 0.877 108 N CB 0.609 39.105 38.487 0.015 0.000 1.072 108 N HN 0.133 nan 8.380 nan 0.000 0.519 109 K N 0.669 121.069 120.400 0.001 0.000 2.303 109 K HA 0.559 4.871 4.320 -0.013 0.000 0.233 109 K C -0.287 176.305 176.600 -0.013 0.000 1.046 109 K CA -0.624 55.665 56.287 0.003 0.000 0.895 109 K CB 1.836 34.328 32.500 -0.014 0.000 1.220 109 K HN -0.011 nan 8.250 nan 0.000 0.470 110 L N 0.934 122.154 121.223 -0.006 0.000 2.341 110 L HA 0.463 4.795 4.340 -0.013 0.000 0.267 110 L C -0.212 176.593 176.870 -0.108 0.000 1.009 110 L CA -0.635 54.126 54.840 -0.131 0.000 0.819 110 L CB 2.008 43.926 42.059 -0.234 0.000 1.323 110 L HN 0.472 nan 8.230 nan 0.000 0.425 111 E N 1.432 121.471 120.200 -0.268 0.000 2.293 111 E HA 0.479 4.822 4.350 -0.013 0.000 0.270 111 E C -1.740 174.673 176.600 -0.311 0.000 0.879 111 E CA -0.618 55.742 56.400 -0.066 0.000 0.756 111 E CB 2.796 32.535 29.700 0.064 0.000 1.208 111 E HN 0.231 nan 8.360 nan 0.000 0.428 112 F N 1.665 121.744 119.950 0.215 0.000 2.366 112 F HA 0.210 4.731 4.527 -0.011 0.000 0.366 112 F C 0.341 176.313 175.800 0.287 0.000 1.096 112 F CA -0.595 57.479 58.000 0.123 0.000 1.060 112 F CB 1.323 40.183 39.000 -0.233 0.000 1.282 112 F HN 0.302 nan 8.300 nan 0.000 0.450 113 E N 2.157 122.551 120.200 0.324 0.000 2.197 113 E HA 0.249 4.591 4.350 -0.013 0.000 0.281 113 E C -0.247 176.463 176.600 0.183 0.000 0.995 113 E CA -0.398 55.999 56.400 -0.005 0.000 0.808 113 E CB 1.431 30.987 29.700 -0.241 0.000 1.093 113 E HN 0.489 nan 8.360 nan 0.000 0.394 114 S N 3.097 118.872 115.700 0.125 0.000 2.537 114 S HA 0.129 4.591 4.470 -0.013 0.000 0.286 114 S C 0.947 175.405 174.600 -0.238 0.000 1.299 114 S CA 0.340 58.404 58.200 -0.227 0.000 1.067 114 S CB 1.077 64.220 63.200 -0.095 0.000 0.864 114 S HN 0.604 nan 8.310 nan 0.000 0.494 115 A N 4.088 126.682 122.820 -0.377 0.000 1.929 115 A HA -0.021 4.291 4.320 -0.013 0.000 0.216 115 A C 2.108 179.498 177.584 -0.323 0.000 1.176 115 A CA 1.531 53.407 52.037 -0.268 0.000 0.628 115 A CB -0.894 17.952 19.000 -0.257 0.000 0.816 115 A HN 0.882 nan 8.150 nan 0.000 0.444 116 Q N -0.866 118.638 119.800 -0.493 0.000 2.020 116 Q HA -0.045 4.287 4.340 -0.013 0.000 0.202 116 Q C -0.580 174.917 176.000 -0.838 0.000 0.982 116 Q CA 1.279 56.635 55.803 -0.745 0.000 0.838 116 Q CB -0.162 27.953 28.738 -1.038 0.000 0.899 116 Q HN 0.515 nan 8.270 nan 0.000 0.423 117 F N 1.029 120.874 119.950 -0.175 0.000 2.325 117 F HA 0.428 4.947 4.527 -0.014 0.000 0.369 117 F C -2.117 173.725 175.800 0.070 0.000 1.095 117 F CA -3.073 54.870 58.000 -0.095 0.000 1.082 117 F CB 1.135 39.964 39.000 -0.284 0.000 1.289 117 F HN -0.057 nan 8.300 nan 0.000 0.462 118 P HA 0.040 nan 4.420 nan 0.000 0.265 118 P C -0.155 177.270 177.300 0.209 0.000 1.193 118 P CA 0.631 63.810 63.100 0.133 0.000 0.765 118 P CB 0.240 31.995 31.700 0.093 0.000 0.823 119 N N -1.177 117.521 118.700 -0.003 0.000 2.850 119 N HA -0.192 4.540 4.740 -0.013 0.000 0.249 119 N C -1.087 174.296 175.510 -0.212 0.000 1.060 119 N CA 0.303 53.313 53.050 -0.066 0.000 0.825 119 N CB -1.417 37.115 38.487 0.075 0.000 1.132 119 N HN 0.441 nan 8.380 nan 0.000 0.564 120 W N 1.014 122.178 121.300 -0.226 0.000 2.376 120 W HA 0.561 5.212 4.660 -0.015 0.000 0.312 120 W C -0.249 176.173 176.519 -0.162 0.000 1.060 120 W CA -0.300 57.027 57.345 -0.030 0.000 1.221 120 W CB 0.452 29.959 29.460 0.079 0.000 1.281 120 W HN -0.036 nan 8.180 nan 0.000 0.456 121 Y N 2.997 123.460 120.300 0.272 0.000 2.468 121 Y HA 0.482 5.023 4.550 -0.014 0.000 0.342 121 Y C 0.567 176.579 175.900 0.186 0.000 1.021 121 Y CA -1.469 56.781 58.100 0.250 0.000 1.079 121 Y CB 1.138 39.685 38.460 0.145 0.000 1.226 121 Y HN 0.058 nan 8.280 nan 0.000 0.460 122 I N 3.030 123.783 120.570 0.306 0.000 2.664 122 I HA 0.029 4.192 4.170 -0.013 0.000 0.284 122 I C -0.182 176.056 176.117 0.203 0.000 1.154 122 I CA 0.847 62.186 61.300 0.065 0.000 1.402 122 I CB -0.064 37.766 38.000 -0.283 0.000 1.395 122 I HN 0.590 nan 8.210 nan 0.000 0.545 123 S N 3.802 119.429 115.700 -0.122 0.000 2.671 123 S HA 0.747 5.209 4.470 -0.013 0.000 0.299 123 S C -0.182 174.206 174.600 -0.353 0.000 1.116 123 S CA -0.839 57.200 58.200 -0.268 0.000 0.912 123 S CB 2.266 65.112 63.200 -0.589 0.000 1.130 123 S HN 0.719 nan 8.310 nan 0.000 0.501 124 T N -1.827 112.630 114.554 -0.163 0.000 2.901 124 T HA 0.734 5.076 4.350 -0.013 0.000 0.293 124 T C -0.231 174.592 174.700 0.205 0.000 1.084 124 T CA -0.765 61.370 62.100 0.059 0.000 1.008 124 T CB 1.617 70.450 68.868 -0.059 0.000 1.170 124 T HN 0.480 nan 8.240 nan 0.000 0.509 125 S N -0.089 115.779 115.700 0.281 0.000 2.632 125 S HA 0.207 4.669 4.470 -0.013 0.000 0.271 125 S C 1.215 175.867 174.600 0.087 0.000 1.260 125 S CA -0.586 57.737 58.200 0.205 0.000 1.010 125 S CB 0.921 64.217 63.200 0.159 0.000 0.965 125 S HN 0.711 nan 8.310 nan 0.000 0.534 126 Q N 1.318 121.156 119.800 0.064 0.000 2.119 126 Q HA 0.034 4.366 4.340 -0.013 0.000 0.201 126 Q C 1.141 177.178 176.000 0.062 0.000 0.972 126 Q CA 1.096 56.925 55.803 0.043 0.000 0.847 126 Q CB -0.787 27.970 28.738 0.032 0.000 0.903 126 Q HN 0.813 nan 8.270 nan 0.000 0.433 127 A N 1.573 124.428 122.820 0.058 0.000 2.492 127 A HA 0.044 4.356 4.320 -0.013 0.000 0.236 127 A C 0.124 177.754 177.584 0.077 0.000 1.078 127 A CA -0.110 51.962 52.037 0.059 0.000 0.773 127 A CB 0.142 19.167 19.000 0.042 0.000 1.023 127 A HN 0.120 nan 8.150 nan 0.000 0.504 128 E N 0.035 120.283 120.200 0.080 0.000 2.313 128 E HA 0.277 4.619 4.350 -0.013 0.000 0.272 128 E C 0.434 177.076 176.600 0.069 0.000 1.038 128 E CA 0.357 56.814 56.400 0.096 0.000 0.863 128 E CB 0.447 30.206 29.700 0.100 0.000 1.060 128 E HN 0.704 nan 8.360 nan 0.000 0.402 129 N N 2.255 120.996 118.700 0.068 0.000 2.721 129 N HA -0.181 4.551 4.740 -0.013 0.000 0.249 129 N C -1.080 174.466 175.510 0.060 0.000 1.072 129 N CA 0.670 53.754 53.050 0.058 0.000 0.710 129 N CB -0.502 38.013 38.487 0.047 0.000 0.993 129 N HN 0.343 nan 8.380 nan 0.000 0.547 130 M N -0.266 119.379 119.600 0.074 0.000 2.528 130 M HA 0.482 4.954 4.480 -0.013 0.000 0.318 130 M C -1.915 174.458 176.300 0.121 0.000 1.195 130 M CA -2.119 53.231 55.300 0.083 0.000 1.000 130 M CB 0.430 33.079 32.600 0.082 0.000 1.615 130 M HN -0.141 nan 8.290 nan 0.000 0.469 131 P HA 0.157 nan 4.420 nan 0.000 0.272 131 P C -0.578 176.905 177.300 0.305 0.000 1.223 131 P CA -0.389 62.817 63.100 0.176 0.000 0.784 131 P CB 0.451 32.238 31.700 0.144 0.000 0.923 132 V N 3.869 123.949 119.914 0.277 0.000 2.649 132 V HA 0.404 4.516 4.120 -0.013 0.000 0.292 132 V C 0.182 176.488 176.094 0.352 0.000 1.055 132 V CA 0.473 62.947 62.300 0.289 0.000 1.023 132 V CB -0.360 31.577 31.823 0.190 0.000 0.992 132 V HN 0.509 nan 8.190 nan 0.000 0.480 133 F N 3.568 123.610 119.950 0.153 0.000 2.726 133 F HA 0.784 5.301 4.527 -0.017 0.000 0.324 133 F C -1.266 174.661 175.800 0.212 0.000 1.140 133 F CA -1.846 56.250 58.000 0.159 0.000 0.964 133 F CB 1.289 40.376 39.000 0.144 0.000 1.399 133 F HN 0.271 nan 8.300 nan 0.000 0.491 134 L N 1.809 123.227 121.223 0.326 0.000 2.264 134 L HA 0.804 5.136 4.340 -0.013 0.000 0.289 134 L C -0.106 177.087 176.870 0.538 0.000 1.044 134 L CA -0.197 54.857 54.840 0.356 0.000 0.807 134 L CB 0.669 42.970 42.059 0.404 0.000 1.192 134 L HN 0.948 nan 8.230 nan 0.000 0.425 135 G N 2.256 111.258 108.800 0.337 0.000 2.495 135 G HA2 0.507 4.459 3.960 -0.013 0.000 0.318 135 G HA3 0.507 4.459 3.960 -0.013 0.000 0.318 135 G C 0.199 175.043 174.900 -0.094 0.000 1.257 135 G CA -0.235 45.025 45.100 0.267 0.000 0.962 135 G HN 0.773 nan 8.290 nan 0.000 0.483 136 G N -0.127 108.218 108.800 -0.758 0.000 3.393 136 G HA2 0.389 4.341 3.960 -0.013 0.000 0.255 136 G HA3 0.389 4.341 3.960 -0.013 0.000 0.255 136 G C 0.596 175.184 174.900 -0.520 0.000 1.097 136 G CA 0.560 44.885 45.100 -1.291 0.000 0.780 136 G HN 0.938 nan 8.290 nan 0.000 0.540 137 T N -1.901 112.511 114.554 -0.237 0.000 2.823 137 T HA 0.698 5.041 4.350 -0.013 0.000 0.279 137 T C -0.685 173.955 174.700 -0.100 0.000 0.998 137 T CA -0.851 61.172 62.100 -0.128 0.000 0.994 137 T CB 2.918 71.743 68.868 -0.072 0.000 0.960 137 T HN -0.202 nan 8.240 nan 0.000 0.448 138 K N 1.181 121.516 120.400 -0.109 0.000 2.207 138 K HA 0.613 4.925 4.320 -0.013 0.000 0.255 138 K C 1.230 177.764 176.600 -0.110 0.000 0.941 138 K CA -0.078 56.115 56.287 -0.156 0.000 0.825 138 K CB 1.260 33.652 32.500 -0.181 0.000 1.119 138 K HN 1.145 nan 8.250 nan 0.000 0.430 139 G N 1.753 110.481 108.800 -0.119 0.000 2.186 139 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.266 139 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.266 139 G C 0.660 175.525 174.900 -0.059 0.000 0.982 139 G CA 0.954 46.003 45.100 -0.085 0.000 0.670 139 G HN 0.785 nan 8.290 nan 0.000 0.533 140 G N -0.895 107.874 108.800 -0.052 0.000 2.679 140 G HA2 0.380 4.332 3.960 -0.013 0.000 0.202 140 G HA3 0.380 4.332 3.960 -0.013 0.000 0.202 140 G C 0.969 175.858 174.900 -0.019 0.000 1.566 140 G CA 0.909 45.992 45.100 -0.028 0.000 1.074 140 G HN 0.377 nan 8.290 nan 0.000 0.564 141 Q N 0.014 119.815 119.800 0.001 0.000 2.331 141 Q HA 0.162 4.494 4.340 -0.013 0.000 0.203 141 Q C 0.016 176.030 176.000 0.024 0.000 0.944 141 Q CA 0.541 56.349 55.803 0.009 0.000 0.892 141 Q CB 0.300 29.048 28.738 0.016 0.000 0.983 141 Q HN 0.405 nan 8.270 nan 0.000 0.482 142 D N -0.097 120.332 120.400 0.048 0.000 2.225 142 D HA 0.253 4.886 4.640 -0.013 0.000 0.249 142 D C -0.112 176.178 176.300 -0.016 0.000 1.052 142 D CA -0.380 53.668 54.000 0.080 0.000 0.909 142 D CB 1.378 42.318 40.800 0.234 0.000 1.186 142 D HN 0.038 nan 8.370 nan 0.000 0.431 143 I N 0.851 121.383 120.570 -0.064 0.000 2.371 143 I HA 0.081 4.243 4.170 -0.013 0.000 0.290 143 I C 1.355 177.340 176.117 -0.220 0.000 1.028 143 I CA -0.009 61.183 61.300 -0.180 0.000 1.345 143 I CB 0.853 38.693 38.000 -0.267 0.000 1.407 143 I HN 0.395 nan 8.210 nan 0.000 0.501 144 T N -0.805 113.624 114.554 -0.208 0.000 3.111 144 T HA 0.286 4.628 4.350 -0.013 0.000 0.284 144 T C -0.112 174.542 174.700 -0.077 0.000 0.983 144 T CA -0.537 61.509 62.100 -0.090 0.000 0.900 144 T CB -0.370 68.414 68.868 -0.141 0.000 1.132 144 T HN 0.469 nan 8.240 nan 0.000 0.531 145 D N 0.576 120.796 120.400 -0.300 0.000 2.185 145 D HA 0.636 5.268 4.640 -0.013 0.000 0.247 145 D C -1.086 174.967 176.300 -0.412 0.000 1.027 145 D CA -0.441 53.441 54.000 -0.196 0.000 0.861 145 D CB 1.044 41.751 40.800 -0.156 0.000 1.202 145 D HN 0.337 nan 8.370 nan 0.000 0.453 146 W N 0.213 121.487 121.300 -0.043 0.000 3.040 146 W HA 0.613 5.261 4.660 -0.020 0.000 0.344 146 W C -0.520 175.987 176.519 -0.021 0.000 1.201 146 W CA -0.834 56.505 57.345 -0.010 0.000 1.119 146 W CB 1.156 30.659 29.460 0.071 0.000 1.478 146 W HN 0.276 nan 8.180 nan 0.000 0.586 147 T N -0.605 114.107 114.554 0.263 0.000 2.909 147 T HA 0.793 5.135 4.350 -0.013 0.000 0.299 147 T C -0.765 174.013 174.700 0.131 0.000 1.073 147 T CA -1.029 61.154 62.100 0.139 0.000 0.999 147 T CB 1.616 70.535 68.868 0.085 0.000 1.098 147 T HN 0.601 nan 8.240 nan 0.000 0.477 148 M N 1.144 120.768 119.600 0.040 0.000 2.602 148 M HA 0.820 5.292 4.480 -0.013 0.000 0.312 148 M C -1.756 174.469 176.300 -0.126 0.000 1.181 148 M CA -0.753 54.510 55.300 -0.062 0.000 0.910 148 M CB 2.289 34.788 32.600 -0.168 0.000 1.723 148 M HN 0.475 nan 8.290 nan 0.000 0.459 149 Q N 2.263 121.986 119.800 -0.129 0.000 2.330 149 Q HA 0.583 4.915 4.340 -0.013 0.000 0.269 149 Q C -1.794 174.142 176.000 -0.107 0.000 1.022 149 Q CA -0.130 55.643 55.803 -0.049 0.000 0.796 149 Q CB 1.972 30.737 28.738 0.046 0.000 1.271 149 Q HN 0.652 nan 8.270 nan 0.000 0.450 150 F N 1.365 121.364 119.950 0.080 0.000 2.412 150 F HA 0.437 4.957 4.527 -0.011 0.000 0.348 150 F C 0.529 176.368 175.800 0.065 0.000 1.102 150 F CA -0.871 57.176 58.000 0.079 0.000 1.196 150 F CB 0.718 39.763 39.000 0.074 0.000 1.144 150 F HN 0.292 nan 8.300 nan 0.000 0.541 151 V N 0.072 120.117 119.914 0.218 0.000 2.581 151 V HA 0.377 4.489 4.120 -0.013 0.000 0.303 151 V C 0.776 176.949 176.094 0.131 0.000 1.041 151 V CA -0.438 61.946 62.300 0.141 0.000 0.907 151 V CB 1.309 33.186 31.823 0.089 0.000 0.994 151 V HN 0.886 nan 8.190 nan 0.000 0.442 152 S N 2.236 117.993 115.700 0.095 0.000 2.461 152 S HA -0.189 4.273 4.470 -0.013 0.000 0.249 152 S C 1.097 175.737 174.600 0.068 0.000 1.012 152 S CA 1.255 59.498 58.200 0.072 0.000 0.982 152 S CB -0.948 62.283 63.200 0.050 0.000 0.764 152 S HN 2.533 nan 8.310 nan 0.000 0.506 153 S N 0.000 115.743 115.700 0.071 0.000 2.498 153 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 153 S CA 0.000 58.237 58.200 0.062 0.000 1.107 153 S CB 0.000 63.245 63.200 0.075 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517