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 1twe_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE YNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 P HA -0.198 nan 4.420 nan 0.000 0.218 2 P C 0.678 177.998 177.300 0.033 0.000 1.132 2 P CA 2.034 65.145 63.100 0.019 0.000 0.968 2 P CB 0.201 31.906 31.700 0.008 0.000 0.783 3 V N -0.088 119.852 119.914 0.044 0.000 2.370 3 V HA 0.283 4.396 4.120 -0.013 0.000 0.283 3 V C -0.010 176.148 176.094 0.106 0.000 1.023 3 V CA -0.836 61.508 62.300 0.073 0.000 0.857 3 V CB 0.874 32.733 31.823 0.059 0.000 0.985 3 V HN -0.044 nan 8.190 nan 0.000 0.443 4 R N 4.496 125.084 120.500 0.148 0.000 2.357 4 R HA 0.652 4.984 4.340 -0.013 0.000 0.296 4 R C -0.454 176.028 176.300 0.303 0.000 1.052 4 R CA -0.208 55.999 56.100 0.178 0.000 0.988 4 R CB 1.553 31.928 30.300 0.125 0.000 1.025 4 R HN 0.799 nan 8.270 nan 0.000 0.469 5 S N 2.042 117.894 115.700 0.254 0.000 2.627 5 S HA 0.662 5.124 4.470 -0.013 0.000 0.283 5 S C -1.454 173.304 174.600 0.262 0.000 1.127 5 S CA -0.909 57.456 58.200 0.274 0.000 0.863 5 S CB 1.758 65.057 63.200 0.166 0.000 1.121 5 S HN 0.450 nan 8.310 nan 0.000 0.479 6 L N -0.432 120.949 121.223 0.262 0.000 2.466 6 L HA 0.740 5.072 4.340 -0.013 0.000 0.258 6 L C -1.239 175.727 176.870 0.160 0.000 0.973 6 L CA -0.810 54.172 54.840 0.238 0.000 0.826 6 L CB 1.055 43.322 42.059 0.348 0.000 1.372 6 L HN 0.368 nan 8.230 nan 0.000 0.409 7 N N 1.327 120.109 118.700 0.138 0.000 2.498 7 N HA 0.764 5.496 4.740 -0.013 0.000 0.287 7 N C -0.562 174.992 175.510 0.072 0.000 1.097 7 N CA -0.129 52.974 53.050 0.089 0.000 0.973 7 N CB 1.706 40.233 38.487 0.068 0.000 1.153 7 N HN 1.076 nan 8.380 nan 0.000 0.472 8 C N -1.210 118.115 119.300 0.042 0.000 3.321 8 C HA 0.799 5.251 4.460 -0.013 0.000 0.329 8 C C -0.092 174.939 174.990 0.069 0.000 1.394 8 C CA -0.976 58.038 59.018 -0.007 0.000 1.291 8 C CB 1.188 28.842 27.740 -0.143 0.000 1.606 8 C HN 0.755 nan 8.230 nan 0.000 0.463 9 T N -0.341 114.242 114.554 0.048 0.000 2.924 9 T HA 0.817 5.159 4.350 -0.013 0.000 0.291 9 T C -0.921 173.835 174.700 0.093 0.000 1.045 9 T CA -0.686 61.479 62.100 0.108 0.000 1.015 9 T CB 1.387 70.287 68.868 0.054 0.000 1.103 9 T HN 0.891 nan 8.240 nan 0.000 0.496 10 L N 0.699 122.008 121.223 0.144 0.000 2.370 10 L HA 0.722 5.054 4.340 -0.013 0.000 0.266 10 L C 0.021 177.006 176.870 0.192 0.000 1.002 10 L CA -1.056 53.851 54.840 0.111 0.000 0.818 10 L CB 2.425 44.441 42.059 -0.072 0.000 1.325 10 L HN 0.595 nan 8.230 nan 0.000 0.418 11 R N 0.824 121.472 120.500 0.247 0.000 2.621 11 R HA 0.302 4.634 4.340 -0.013 0.000 0.284 11 R C -1.407 175.021 176.300 0.215 0.000 0.998 11 R CA -0.785 55.432 56.100 0.195 0.000 0.895 11 R CB 2.402 32.762 30.300 0.101 0.000 1.195 11 R HN 0.774 nan 8.270 nan 0.000 0.450 12 D N 0.684 121.109 120.400 0.042 0.000 2.384 12 D HA -0.050 4.582 4.640 -0.013 0.000 0.244 12 D C 0.888 177.060 176.300 -0.213 0.000 1.251 12 D CA -0.284 53.499 54.000 -0.361 0.000 0.961 12 D CB 0.616 41.104 40.800 -0.520 0.000 1.116 12 D HN 0.410 nan 8.370 nan 0.000 0.484 13 S N -1.397 114.139 115.700 -0.274 0.000 2.537 13 S HA -0.165 4.297 4.470 -0.013 0.000 0.240 13 S C 1.127 175.681 174.600 -0.076 0.000 0.981 13 S CA 0.475 58.591 58.200 -0.140 0.000 0.948 13 S CB -0.340 62.771 63.200 -0.148 0.000 0.759 13 S HN 0.451 nan 8.310 nan 0.000 0.531 14 Q N 0.398 120.151 119.800 -0.079 0.000 2.220 14 Q HA 0.235 4.568 4.340 -0.013 0.000 0.205 14 Q C -0.008 176.023 176.000 0.051 0.000 0.865 14 Q CA 0.044 55.853 55.803 0.010 0.000 0.960 14 Q CB 0.053 28.806 28.738 0.025 0.000 1.097 14 Q HN 0.557 nan 8.270 nan 0.000 0.493 15 Q N -0.650 119.147 119.800 -0.005 0.000 2.503 15 Q HA -0.188 4.144 4.340 -0.013 0.000 0.267 15 Q C -0.602 175.360 176.000 -0.063 0.000 1.030 15 Q CA 0.925 56.740 55.803 0.020 0.000 1.041 15 Q CB -1.710 27.087 28.738 0.098 0.000 1.406 15 Q HN 0.382 nan 8.270 nan 0.000 0.524 16 K N 0.636 120.916 120.400 -0.200 0.000 2.174 16 K HA 0.489 4.802 4.320 -0.013 0.000 0.275 16 K C 0.275 176.829 176.600 -0.077 0.000 1.015 16 K CA -0.184 55.928 56.287 -0.292 0.000 0.933 16 K CB 1.102 33.380 32.500 -0.370 0.000 1.025 16 K HN -0.039 nan 8.250 nan 0.000 0.463 17 S N 1.932 117.607 115.700 -0.043 0.000 2.687 17 S HA 0.443 4.905 4.470 -0.013 0.000 0.283 17 S C -0.051 174.570 174.600 0.035 0.000 1.170 17 S CA -0.831 57.382 58.200 0.021 0.000 1.008 17 S CB 0.699 63.910 63.200 0.018 0.000 1.026 17 S HN 0.332 nan 8.310 nan 0.000 0.541 18 L N 2.351 123.611 121.223 0.063 0.000 2.309 18 L HA 0.738 5.070 4.340 -0.013 0.000 0.282 18 L C -0.352 176.518 176.870 0.000 0.000 1.036 18 L CA -0.811 54.066 54.840 0.063 0.000 0.806 18 L CB 1.223 43.365 42.059 0.138 0.000 1.220 18 L HN 0.460 nan 8.230 nan 0.000 0.429 19 V N 0.218 120.127 119.914 -0.007 0.000 3.078 19 V HA 0.526 4.638 4.120 -0.013 0.000 0.311 19 V C -0.176 175.893 176.094 -0.041 0.000 1.138 19 V CA -1.027 61.249 62.300 -0.040 0.000 1.007 19 V CB 2.339 34.147 31.823 -0.025 0.000 1.045 19 V HN 0.651 nan 8.190 nan 0.000 0.432 20 M N 2.674 122.233 119.600 -0.068 0.000 2.227 20 M HA 0.251 4.724 4.480 -0.013 0.000 0.349 20 M C 1.201 177.477 176.300 -0.040 0.000 1.443 20 M CA 0.471 55.732 55.300 -0.066 0.000 1.110 20 M CB 1.068 33.609 32.600 -0.098 0.000 1.773 20 M HN 1.146 nan 8.290 nan 0.000 0.463 21 S N 3.319 119.007 115.700 -0.020 0.000 2.288 21 S HA 0.221 4.683 4.470 -0.013 0.000 0.198 21 S C 0.886 175.472 174.600 -0.023 0.000 1.021 21 S CA 0.844 59.039 58.200 -0.008 0.000 0.973 21 S CB 0.024 63.235 63.200 0.018 0.000 0.946 21 S HN 0.844 nan 8.310 nan 0.000 0.470 22 G N 0.292 109.080 108.800 -0.021 0.000 2.736 22 G HA2 0.454 4.407 3.960 -0.013 0.000 0.229 22 G HA3 0.454 4.407 3.960 -0.013 0.000 0.229 22 G C -1.945 172.885 174.900 -0.116 0.000 1.380 22 G CA -0.203 44.871 45.100 -0.043 0.000 1.040 22 G HN 0.433 nan 8.290 nan 0.000 0.568 23 P HA 0.046 nan 4.420 nan 0.000 0.227 23 P C -0.307 176.584 177.300 -0.682 0.000 1.161 23 P CA 1.014 63.825 63.100 -0.482 0.000 0.788 23 P CB 0.234 31.560 31.700 -0.623 0.000 0.822 24 Y N -0.461 119.844 120.300 0.008 0.000 2.715 24 Y HA 0.471 5.019 4.550 -0.003 0.000 0.255 24 Y C 0.494 176.412 175.900 0.030 0.000 1.139 24 Y CA -0.755 57.357 58.100 0.020 0.000 1.151 24 Y CB 0.502 38.977 38.460 0.026 0.000 1.201 24 Y HN -0.033 nan 8.280 nan 0.000 0.556 25 E N 0.605 120.861 120.200 0.094 0.000 2.356 25 E HA 0.642 4.984 4.350 -0.013 0.000 0.275 25 E C -1.727 174.905 176.600 0.053 0.000 0.904 25 E CA -0.637 55.817 56.400 0.090 0.000 0.757 25 E CB 1.790 31.541 29.700 0.084 0.000 1.232 25 E HN 0.115 nan 8.360 nan 0.000 0.442 26 L N 2.867 124.134 121.223 0.073 0.000 2.346 26 L HA 0.608 4.940 4.340 -0.013 0.000 0.274 26 L C -0.379 176.538 176.870 0.078 0.000 1.007 26 L CA -0.819 54.057 54.840 0.060 0.000 0.818 26 L CB 1.846 43.954 42.059 0.082 0.000 1.284 26 L HN 0.431 nan 8.230 nan 0.000 0.424 27 K N 1.362 121.798 120.400 0.060 0.000 2.395 27 K HA 0.854 5.166 4.320 -0.013 0.000 0.247 27 K C -1.120 175.519 176.600 0.064 0.000 0.973 27 K CA -0.777 55.551 56.287 0.069 0.000 0.828 27 K CB 2.571 35.100 32.500 0.047 0.000 1.272 27 K HN 0.620 nan 8.250 nan 0.000 0.439 28 A N 1.855 124.714 122.820 0.066 0.000 2.355 28 A HA 0.783 5.096 4.320 -0.013 0.000 0.317 28 A C -1.282 176.302 177.584 -0.001 0.000 1.094 28 A CA -0.667 51.394 52.037 0.040 0.000 0.764 28 A CB 0.335 19.369 19.000 0.057 0.000 1.230 28 A HN 0.575 nan 8.150 nan 0.000 0.448 29 L N -1.046 120.154 121.223 -0.038 0.000 2.622 29 L HA 0.597 4.929 4.340 -0.013 0.000 0.258 29 L C -0.833 175.978 176.870 -0.099 0.000 0.996 29 L CA -0.841 53.971 54.840 -0.047 0.000 0.858 29 L CB 0.878 42.949 42.059 0.020 0.000 1.449 29 L HN 0.577 nan 8.230 nan 0.000 0.411 30 H N 1.281 120.366 119.070 0.024 0.000 2.944 30 H HA 0.611 5.158 4.556 -0.015 0.000 0.278 30 H C -0.767 174.571 175.328 0.018 0.000 1.083 30 H CA 0.364 56.424 56.048 0.020 0.000 1.479 30 H CB 0.822 30.592 29.762 0.014 0.000 1.486 30 H HN 0.467 nan 8.280 nan 0.000 0.493 31 L N 3.007 124.287 121.223 0.095 0.000 2.333 31 L HA 0.473 4.805 4.340 -0.013 0.000 0.269 31 L C -0.757 176.150 176.870 0.062 0.000 1.010 31 L CA -0.463 54.415 54.840 0.063 0.000 0.818 31 L CB 1.826 43.905 42.059 0.033 0.000 1.306 31 L HN 0.707 nan 8.230 nan 0.000 0.430 32 Q N 1.486 121.314 119.800 0.046 0.000 2.527 32 Q HA 0.530 4.862 4.340 -0.013 0.000 0.280 32 Q C -0.130 175.886 176.000 0.027 0.000 0.977 32 Q CA 0.031 55.857 55.803 0.039 0.000 0.837 32 Q CB 1.865 30.628 28.738 0.041 0.000 1.454 32 Q HN 0.996 nan 8.270 nan 0.000 0.387 33 G N 2.162 110.976 108.800 0.023 0.000 2.527 33 G HA2 -0.389 3.563 3.960 -0.013 0.000 0.268 33 G HA3 -0.389 3.563 3.960 -0.013 0.000 0.268 33 G C 0.624 175.532 174.900 0.013 0.000 1.175 33 G CA 0.615 45.726 45.100 0.017 0.000 0.962 33 G HN 0.761 nan 8.290 nan 0.000 0.560 34 Q N 0.288 120.094 119.800 0.010 0.000 2.112 34 Q HA -0.141 4.191 4.340 -0.013 0.000 0.206 34 Q C 1.779 177.782 176.000 0.005 0.000 0.987 34 Q CA 2.700 58.507 55.803 0.006 0.000 0.858 34 Q CB -0.796 27.945 28.738 0.004 0.000 0.905 34 Q HN 0.679 nan 8.270 nan 0.000 0.420 35 D N 0.644 121.048 120.400 0.007 0.000 2.311 35 D HA -0.112 4.520 4.640 -0.013 0.000 0.212 35 D C 1.814 178.116 176.300 0.004 0.000 0.972 35 D CA 0.999 55.002 54.000 0.005 0.000 0.887 35 D CB -0.293 40.513 40.800 0.011 0.000 0.915 35 D HN 0.233 nan 8.370 nan 0.000 0.497 36 M N 0.580 120.184 119.600 0.008 0.000 2.192 36 M HA -0.197 4.275 4.480 -0.013 0.000 0.259 36 M C 1.246 177.545 176.300 -0.003 0.000 1.071 36 M CA 1.373 56.678 55.300 0.008 0.000 1.082 36 M CB 0.025 32.634 32.600 0.014 0.000 1.373 36 M HN -0.242 nan 8.290 nan 0.000 0.408 37 E N -0.330 119.866 120.200 -0.007 0.000 2.478 37 E HA -0.115 4.227 4.350 -0.013 0.000 0.198 37 E C 1.730 178.313 176.600 -0.029 0.000 1.046 37 E CA 0.653 57.043 56.400 -0.017 0.000 0.870 37 E CB -0.253 29.439 29.700 -0.014 0.000 0.818 37 E HN 0.651 nan 8.360 nan 0.000 0.527 38 Q N 0.245 120.030 119.800 -0.026 0.000 2.311 38 Q HA -0.038 4.294 4.340 -0.013 0.000 0.203 38 Q C 0.575 176.543 176.000 -0.053 0.000 0.954 38 Q CA 0.149 55.929 55.803 -0.037 0.000 0.885 38 Q CB -0.064 28.659 28.738 -0.025 0.000 0.963 38 Q HN 0.436 nan 8.270 nan 0.000 0.471 39 Q N 0.804 120.576 119.800 -0.047 0.000 2.349 39 Q HA 0.106 4.438 4.340 -0.013 0.000 0.287 39 Q C -0.449 175.478 176.000 -0.122 0.000 1.044 39 Q CA -0.176 55.589 55.803 -0.062 0.000 0.918 39 Q CB 0.651 29.370 28.738 -0.031 0.000 1.242 39 Q HN -0.125 nan 8.270 nan 0.000 0.405 40 V N 3.422 123.221 119.914 -0.191 0.000 2.637 40 V HA 0.115 4.227 4.120 -0.013 0.000 0.296 40 V C 0.081 175.912 176.094 -0.439 0.000 1.046 40 V CA -0.454 61.625 62.300 -0.368 0.000 1.066 40 V CB 1.281 32.766 31.823 -0.564 0.000 0.968 40 V HN 0.656 nan 8.190 nan 0.000 0.483 41 V N 5.657 125.318 119.914 -0.421 0.000 2.398 41 V HA 0.463 4.575 4.120 -0.013 0.000 0.286 41 V C -0.325 175.520 176.094 -0.415 0.000 1.026 41 V CA -0.425 61.697 62.300 -0.297 0.000 0.868 41 V CB 1.181 32.914 31.823 -0.149 0.000 0.982 41 V HN 0.609 nan 8.190 nan 0.000 0.443 42 F N 2.055 121.927 119.950 -0.130 0.000 2.403 42 F HA 0.541 5.064 4.527 -0.007 0.000 0.326 42 F C 0.813 176.535 175.800 -0.129 0.000 1.081 42 F CA -0.339 57.562 58.000 -0.164 0.000 1.041 42 F CB 1.775 40.645 39.000 -0.217 0.000 1.234 42 F HN 0.398 nan 8.300 nan 0.000 0.503 43 S N 3.635 119.380 115.700 0.076 0.000 2.601 43 S HA 0.405 4.867 4.470 -0.013 0.000 0.312 43 S C -0.649 173.967 174.600 0.026 0.000 1.107 43 S CA -0.734 57.488 58.200 0.036 0.000 1.129 43 S CB 0.061 63.260 63.200 -0.002 0.000 0.982 43 S HN 0.664 nan 8.310 nan 0.000 0.469 44 M N 5.012 124.611 119.600 -0.001 0.000 2.084 44 M HA 0.389 4.861 4.480 -0.013 0.000 0.351 44 M C -0.783 175.425 176.300 -0.153 0.000 1.240 44 M CA 0.015 55.240 55.300 -0.125 0.000 1.083 44 M CB 0.445 32.923 32.600 -0.203 0.000 1.593 44 M HN 0.506 nan 8.290 nan 0.000 0.463 45 S N 4.847 120.463 115.700 -0.139 0.000 2.489 45 S HA 0.535 4.997 4.470 -0.013 0.000 0.291 45 S C -0.938 173.514 174.600 -0.246 0.000 1.151 45 S CA -0.496 57.669 58.200 -0.058 0.000 1.082 45 S CB 0.669 63.918 63.200 0.080 0.000 1.019 45 S HN 0.568 nan 8.310 nan 0.000 0.492 46 F N 2.965 122.966 119.950 0.086 0.000 2.368 46 F HA 0.349 4.869 4.527 -0.012 0.000 0.362 46 F C 0.737 176.574 175.800 0.061 0.000 1.137 46 F CA -0.751 57.295 58.000 0.077 0.000 1.161 46 F CB 0.181 39.223 39.000 0.070 0.000 1.265 46 F HN 0.336 nan 8.300 nan 0.000 0.530 47 V N 0.065 120.055 119.914 0.126 0.000 3.336 47 V HA 0.534 4.646 4.120 -0.013 0.000 0.314 47 V C 0.033 176.178 176.094 0.086 0.000 1.088 47 V CA -1.100 61.254 62.300 0.090 0.000 1.033 47 V CB 0.931 32.786 31.823 0.053 0.000 1.181 47 V HN 0.428 nan 8.190 nan 0.000 0.449 48 Q N 0.885 120.717 119.800 0.053 0.000 2.327 48 Q HA 0.707 5.039 4.340 -0.013 0.000 0.254 48 Q C 0.226 176.245 176.000 0.032 0.000 0.952 48 Q CA 0.790 56.618 55.803 0.041 0.000 0.884 48 Q CB 0.937 29.688 28.738 0.022 0.000 1.224 48 Q HN 1.390 nan 8.270 nan 0.000 0.422 49 G N 0.813 109.632 108.800 0.030 0.000 2.320 49 G HA2 0.010 3.962 3.960 -0.013 0.000 0.297 49 G HA3 0.010 3.962 3.960 -0.013 0.000 0.297 49 G C -1.430 173.484 174.900 0.023 0.000 1.344 49 G CA -0.856 44.255 45.100 0.019 0.000 0.851 49 G HN 0.398 nan 8.290 nan 0.000 0.567 50 E N 0.553 120.761 120.200 0.014 0.000 2.406 50 E HA 0.163 4.505 4.350 -0.013 0.000 0.258 50 E C -0.113 176.505 176.600 0.029 0.000 1.043 50 E CA 0.371 56.781 56.400 0.017 0.000 0.929 50 E CB 0.709 30.414 29.700 0.008 0.000 0.969 50 E HN 0.515 nan 8.360 nan 0.000 0.462 51 E N 2.656 122.876 120.200 0.034 0.000 2.221 51 E HA 0.439 4.781 4.350 -0.013 0.000 0.268 51 E C -1.223 175.399 176.600 0.038 0.000 0.933 51 E CA -0.628 55.799 56.400 0.045 0.000 0.809 51 E CB 1.521 31.254 29.700 0.055 0.000 1.190 51 E HN 0.383 nan 8.360 nan 0.000 0.406 52 S N 0.724 116.449 115.700 0.043 0.000 2.685 52 S HA 0.180 4.642 4.470 -0.013 0.000 0.282 52 S C 0.106 174.729 174.600 0.038 0.000 1.159 52 S CA -0.350 57.871 58.200 0.035 0.000 0.833 52 S CB 0.857 64.077 63.200 0.032 0.000 1.151 52 S HN 0.697 nan 8.310 nan 0.000 0.485 53 N N 1.083 119.801 118.700 0.031 0.000 2.512 53 N HA -0.032 4.701 4.740 -0.013 0.000 0.183 53 N C 0.420 175.950 175.510 0.033 0.000 1.073 53 N CA 1.442 54.510 53.050 0.030 0.000 0.911 53 N CB -0.095 38.405 38.487 0.022 0.000 0.964 53 N HN 0.639 nan 8.380 nan 0.000 0.447 54 D N -1.796 118.624 120.400 0.033 0.000 2.525 54 D HA 0.082 4.714 4.640 -0.013 0.000 0.231 54 D C -0.386 175.933 176.300 0.032 0.000 1.216 54 D CA -0.189 53.829 54.000 0.030 0.000 0.813 54 D CB -0.069 40.744 40.800 0.022 0.000 1.108 54 D HN 0.276 nan 8.370 nan 0.000 0.524 55 K N 1.317 121.742 120.400 0.042 0.000 2.604 55 K HA 0.382 4.694 4.320 -0.013 0.000 0.247 55 K C -1.458 175.182 176.600 0.066 0.000 0.956 55 K CA -0.580 55.735 56.287 0.046 0.000 0.896 55 K CB 1.164 33.689 32.500 0.042 0.000 1.131 55 K HN -0.154 nan 8.250 nan 0.000 0.440 56 I N 6.112 126.734 120.570 0.086 0.000 2.418 56 I HA 0.358 4.520 4.170 -0.013 0.000 0.287 56 I C -2.330 173.862 176.117 0.125 0.000 1.008 56 I CA -2.785 58.595 61.300 0.132 0.000 1.104 56 I CB 1.392 39.520 38.000 0.213 0.000 1.264 56 I HN 0.531 nan 8.210 nan 0.000 0.438 57 P HA 0.264 nan 4.420 nan 0.000 0.276 57 P C -0.616 176.726 177.300 0.070 0.000 1.235 57 P CA 0.019 63.174 63.100 0.092 0.000 0.772 57 P CB 1.569 33.309 31.700 0.068 0.000 0.871 58 V N 0.111 120.063 119.914 0.064 0.000 3.160 58 V HA 0.971 5.083 4.120 -0.013 0.000 0.310 58 V C -1.059 175.088 176.094 0.087 0.000 1.181 58 V CA -1.496 60.780 62.300 -0.040 0.000 1.047 58 V CB 1.708 33.422 31.823 -0.182 0.000 1.068 58 V HN 0.647 nan 8.190 nan 0.000 0.441 59 A N 2.015 124.864 122.820 0.048 0.000 2.365 59 A HA 0.917 5.230 4.320 -0.013 0.000 0.318 59 A C -0.995 176.659 177.584 0.116 0.000 1.091 59 A CA -0.760 51.389 52.037 0.186 0.000 0.763 59 A CB 1.496 20.594 19.000 0.165 0.000 1.248 59 A HN 1.045 nan 8.150 nan 0.000 0.442 60 L N 2.628 123.940 121.223 0.148 0.000 2.318 60 L HA 0.614 4.947 4.340 -0.013 0.000 0.277 60 L C 0.592 177.492 176.870 0.049 0.000 1.008 60 L CA -0.366 54.438 54.840 -0.060 0.000 0.846 60 L CB 1.676 43.455 42.059 -0.466 0.000 1.220 60 L HN 0.859 nan 8.230 nan 0.000 0.423 61 G N 2.633 111.367 108.800 -0.110 0.000 2.511 61 G HA2 0.685 4.637 3.960 -0.013 0.000 0.318 61 G HA3 0.685 4.637 3.960 -0.013 0.000 0.318 61 G C -1.102 173.638 174.900 -0.267 0.000 1.210 61 G CA -0.692 44.029 45.100 -0.631 0.000 0.969 61 G HN 0.181 nan 8.290 nan 0.000 0.484 62 L N 0.783 121.793 121.223 -0.354 0.000 2.326 62 L HA 0.338 4.670 4.340 -0.013 0.000 0.278 62 L C 0.984 177.705 176.870 -0.248 0.000 1.092 62 L CA -0.386 54.273 54.840 -0.302 0.000 0.810 62 L CB 1.324 43.209 42.059 -0.290 0.000 1.153 62 L HN 0.470 nan 8.230 nan 0.000 0.439 63 K N 3.118 123.396 120.400 -0.203 0.000 2.472 63 K HA -0.017 4.295 4.320 -0.013 0.000 0.280 63 K C 0.203 176.736 176.600 -0.112 0.000 1.028 63 K CA 0.431 56.642 56.287 -0.127 0.000 1.045 63 K CB 0.097 32.538 32.500 -0.097 0.000 0.902 63 K HN 0.663 nan 8.250 nan 0.000 0.478 64 E N 1.179 121.333 120.200 -0.077 0.000 3.170 64 E HA -0.259 4.083 4.350 -0.013 0.000 0.284 64 E C -0.989 175.571 176.600 -0.066 0.000 0.967 64 E CA 1.010 57.377 56.400 -0.055 0.000 0.919 64 E CB -0.641 29.031 29.700 -0.047 0.000 1.469 64 E HN 0.553 nan 8.360 nan 0.000 0.444 65 K N 0.471 120.811 120.400 -0.100 0.000 2.427 65 K HA 0.248 4.560 4.320 -0.013 0.000 0.252 65 K C -0.242 176.295 176.600 -0.104 0.000 0.931 65 K CA -0.526 55.704 56.287 -0.096 0.000 0.793 65 K CB 1.012 33.438 32.500 -0.124 0.000 1.211 65 K HN 0.188 nan 8.250 nan 0.000 0.426 66 N N 3.745 122.424 118.700 -0.034 0.000 3.193 66 N HA 0.129 4.861 4.740 -0.013 0.000 0.312 66 N C -0.934 174.589 175.510 0.021 0.000 1.261 66 N CA -0.163 52.901 53.050 0.023 0.000 1.208 66 N CB -0.041 38.483 38.487 0.061 0.000 1.471 66 N HN 0.185 nan 8.380 nan 0.000 0.548 67 L N 1.549 122.713 121.223 -0.098 0.000 2.438 67 L HA 0.481 4.814 4.340 -0.013 0.000 0.270 67 L C -1.260 175.482 176.870 -0.213 0.000 0.972 67 L CA -0.976 53.846 54.840 -0.031 0.000 0.831 67 L CB 1.399 43.442 42.059 -0.027 0.000 1.273 67 L HN 0.273 nan 8.230 nan 0.000 0.405 68 Y N 2.381 122.698 120.300 0.029 0.000 2.499 68 Y HA 0.486 5.030 4.550 -0.009 0.000 0.347 68 Y C -0.178 175.859 175.900 0.228 0.000 0.987 68 Y CA -0.760 57.383 58.100 0.071 0.000 1.044 68 Y CB 2.218 40.598 38.460 -0.133 0.000 1.245 68 Y HN 0.318 nan 8.280 nan 0.000 0.461 69 L N 2.385 123.830 121.223 0.369 0.000 2.410 69 L HA 0.343 4.675 4.340 -0.013 0.000 0.273 69 L C 0.164 177.337 176.870 0.504 0.000 1.152 69 L CA 0.211 55.247 54.840 0.327 0.000 0.855 69 L CB 0.880 43.010 42.059 0.119 0.000 1.129 69 L HN 0.569 nan 8.230 nan 0.000 0.463 70 S N 2.250 118.153 115.700 0.338 0.000 2.548 70 S HA 0.549 5.011 4.470 -0.013 0.000 0.286 70 S C -1.017 173.644 174.600 0.103 0.000 1.098 70 S CA -0.607 57.673 58.200 0.134 0.000 0.930 70 S CB 1.373 64.534 63.200 -0.065 0.000 1.070 70 S HN 0.625 nan 8.310 nan 0.000 0.480 71 C N 4.134 123.438 119.300 0.007 0.000 2.298 71 C HA 0.846 5.298 4.460 -0.013 0.000 0.323 71 C C -0.007 175.061 174.990 0.131 0.000 1.284 71 C CA -0.619 58.469 59.018 0.117 0.000 1.577 71 C CB -0.393 27.456 27.740 0.182 0.000 2.249 71 C HN 0.719 nan 8.230 nan 0.000 0.497 72 V N 1.974 121.957 119.914 0.115 0.000 3.078 72 V HA 0.653 4.765 4.120 -0.013 0.000 0.311 72 V C -0.819 175.267 176.094 -0.013 0.000 1.138 72 V CA -0.967 61.384 62.300 0.084 0.000 1.007 72 V CB 1.596 33.405 31.823 -0.023 0.000 1.045 72 V HN 0.660 nan 8.190 nan 0.000 0.432 73 L N 2.407 123.627 121.223 -0.005 0.000 2.313 73 L HA 0.533 4.865 4.340 -0.013 0.000 0.282 73 L C 0.182 176.990 176.870 -0.105 0.000 1.092 73 L CA 0.065 54.822 54.840 -0.138 0.000 0.831 73 L CB 0.927 42.942 42.059 -0.074 0.000 1.159 73 L HN 0.774 nan 8.230 nan 0.000 0.442 74 K N 3.535 123.859 120.400 -0.128 0.000 2.604 74 K HA 0.192 4.504 4.320 -0.013 0.000 0.247 74 K C -0.891 175.661 176.600 -0.079 0.000 0.956 74 K CA -0.469 55.769 56.287 -0.081 0.000 0.896 74 K CB 0.765 33.228 32.500 -0.061 0.000 1.131 74 K HN 0.548 nan 8.250 nan 0.000 0.440 75 D N 3.669 124.031 120.400 -0.062 0.000 2.809 75 D HA -0.137 4.495 4.640 -0.013 0.000 0.234 75 D C -0.959 175.303 176.300 -0.064 0.000 1.111 75 D CA 1.490 55.459 54.000 -0.051 0.000 0.726 75 D CB -0.720 40.056 40.800 -0.039 0.000 1.089 75 D HN 0.894 nan 8.370 nan 0.000 0.436 76 D N -1.481 118.871 120.400 -0.079 0.000 2.870 76 D HA -0.230 4.402 4.640 -0.013 0.000 0.228 76 D C -0.024 176.191 176.300 -0.143 0.000 1.147 76 D CA 1.109 55.054 54.000 -0.091 0.000 0.757 76 D CB -0.416 40.352 40.800 -0.054 0.000 1.091 76 D HN 0.395 nan 8.370 nan 0.000 0.429 77 K N 0.176 120.448 120.400 -0.214 0.000 2.550 77 K HA 0.364 4.677 4.320 -0.013 0.000 0.252 77 K C -2.989 173.288 176.600 -0.538 0.000 0.943 77 K CA -1.784 54.308 56.287 -0.325 0.000 0.806 77 K CB 2.215 34.621 32.500 -0.157 0.000 1.289 77 K HN -0.307 nan 8.250 nan 0.000 0.435 78 P HA 0.077 nan 4.420 nan 0.000 0.261 78 P C -1.009 175.938 177.300 -0.589 0.000 1.183 78 P CA 0.401 62.713 63.100 -1.313 0.000 0.761 78 P CB 0.507 30.869 31.700 -2.229 0.000 0.785 79 T N 3.624 117.989 114.554 -0.315 0.000 2.893 79 T HA 0.439 4.781 4.350 -0.013 0.000 0.293 79 T C -0.746 173.976 174.700 0.037 0.000 1.027 79 T CA -0.522 61.538 62.100 -0.066 0.000 0.988 79 T CB 1.000 69.837 68.868 -0.051 0.000 1.043 79 T HN 0.103 nan 8.240 nan 0.000 0.461 80 L N 3.978 125.274 121.223 0.121 0.000 2.312 80 L HA 0.647 4.979 4.340 -0.013 0.000 0.281 80 L C -0.255 176.693 176.870 0.130 0.000 1.070 80 L CA 0.283 55.216 54.840 0.156 0.000 0.805 80 L CB 0.664 42.834 42.059 0.186 0.000 1.174 80 L HN 0.838 nan 8.230 nan 0.000 0.434 81 Q N 4.019 123.897 119.800 0.130 0.000 2.482 81 Q HA 0.515 4.847 4.340 -0.013 0.000 0.286 81 Q C -1.933 174.162 176.000 0.159 0.000 1.007 81 Q CA -1.064 54.811 55.803 0.120 0.000 0.801 81 Q CB 1.443 30.218 28.738 0.062 0.000 1.455 81 Q HN 0.423 nan 8.270 nan 0.000 0.398 82 L N 1.758 123.094 121.223 0.188 0.000 2.275 82 L HA 0.492 4.824 4.340 -0.013 0.000 0.288 82 L C -0.296 176.719 176.870 0.241 0.000 1.046 82 L CA 0.130 55.116 54.840 0.244 0.000 0.805 82 L CB 1.092 43.318 42.059 0.278 0.000 1.193 82 L HN 0.898 nan 8.230 nan 0.000 0.426 83 E N 1.643 121.993 120.200 0.251 0.000 2.222 83 E HA 0.362 4.704 4.350 -0.013 0.000 0.267 83 E C -0.939 175.788 176.600 0.213 0.000 0.884 83 E CA -0.485 56.028 56.400 0.188 0.000 0.764 83 E CB 1.703 31.546 29.700 0.237 0.000 1.169 83 E HN 0.554 nan 8.360 nan 0.000 0.413 84 S N 1.948 117.737 115.700 0.148 0.000 2.565 84 S HA 0.369 4.831 4.470 -0.013 0.000 0.274 84 S C -0.260 174.365 174.600 0.041 0.000 1.309 84 S CA -0.688 57.591 58.200 0.133 0.000 1.043 84 S CB 1.083 64.372 63.200 0.149 0.000 0.939 84 S HN 0.442 nan 8.310 nan 0.000 0.504 85 V N -0.100 119.798 119.914 -0.027 0.000 3.102 85 V HA 0.562 4.674 4.120 -0.013 0.000 0.312 85 V C -0.396 175.679 176.094 -0.032 0.000 1.135 85 V CA -1.272 60.919 62.300 -0.181 0.000 1.022 85 V CB 1.802 33.147 31.823 -0.798 0.000 1.056 85 V HN 0.719 nan 8.190 nan 0.000 0.436 86 D N 3.876 124.309 120.400 0.056 0.000 2.412 86 D HA 0.143 4.775 4.640 -0.013 0.000 0.257 86 D C -1.288 175.114 176.300 0.169 0.000 1.217 86 D CA -1.054 53.022 54.000 0.127 0.000 0.897 86 D CB 1.908 42.805 40.800 0.161 0.000 1.132 86 D HN 0.566 nan 8.370 nan 0.000 0.493 87 P HA -0.141 nan 4.420 nan 0.000 0.223 87 P C 0.730 178.098 177.300 0.114 0.000 1.144 87 P CA 0.789 63.957 63.100 0.114 0.000 0.783 87 P CB 0.454 32.197 31.700 0.071 0.000 0.771 88 K N -0.698 119.762 120.400 0.100 0.000 2.356 88 K HA 0.114 4.427 4.320 -0.013 0.000 0.195 88 K C 1.137 177.766 176.600 0.047 0.000 1.037 88 K CA 0.389 56.715 56.287 0.065 0.000 1.014 88 K CB -0.033 32.493 32.500 0.044 0.000 0.815 88 K HN 0.185 nan 8.250 nan 0.000 0.507 89 N N -0.136 118.610 118.700 0.077 0.000 2.236 89 N HA 0.034 4.766 4.740 -0.013 0.000 0.196 89 N C -0.459 174.871 175.510 -0.300 0.000 1.114 89 N CA 0.209 53.214 53.050 -0.076 0.000 0.859 89 N CB 0.417 38.855 38.487 -0.080 0.000 0.982 89 N HN 0.089 nan 8.380 nan 0.000 0.493 90 Y N 0.656 120.930 120.300 -0.043 0.000 2.545 90 Y HA 0.467 5.010 4.550 -0.011 0.000 0.348 90 Y C -1.900 174.015 175.900 0.025 0.000 1.002 90 Y CA -1.942 56.113 58.100 -0.074 0.000 1.039 90 Y CB 1.512 39.868 38.460 -0.173 0.000 1.271 90 Y HN -0.114 nan 8.280 nan 0.000 0.467 91 P HA 0.410 nan 4.420 nan 0.000 0.279 91 P C -1.674 175.574 177.300 -0.087 0.000 1.276 91 P CA -0.705 62.451 63.100 0.093 0.000 0.801 91 P CB 1.695 33.507 31.700 0.186 0.000 1.127 92 K N -1.180 119.127 120.400 -0.155 0.000 2.536 92 K HA 0.390 4.703 4.320 -0.013 0.000 0.269 92 K C 0.510 177.062 176.600 -0.080 0.000 0.965 92 K CA -1.050 55.142 56.287 -0.158 0.000 0.860 92 K CB 1.909 34.233 32.500 -0.294 0.000 1.423 92 K HN 0.028 nan 8.250 nan 0.000 0.438 93 K N 0.289 120.662 120.400 -0.046 0.000 2.097 93 K HA -0.113 4.199 4.320 -0.013 0.000 0.206 93 K C 0.396 176.989 176.600 -0.011 0.000 1.049 93 K CA 1.308 57.592 56.287 -0.006 0.000 0.933 93 K CB -0.073 32.428 32.500 0.003 0.000 0.717 93 K HN 0.226 nan 8.250 nan 0.000 0.442 94 K N 1.548 121.924 120.400 -0.040 0.000 2.357 94 K HA 0.175 4.487 4.320 -0.013 0.000 0.251 94 K C -0.765 175.815 176.600 -0.034 0.000 1.069 94 K CA -0.042 56.228 56.287 -0.029 0.000 0.994 94 K CB 0.325 32.807 32.500 -0.031 0.000 1.411 94 K HN -0.090 nan 8.250 nan 0.000 0.450 95 M N 2.039 121.641 119.600 0.002 0.000 2.288 95 M HA 0.235 4.707 4.480 -0.013 0.000 0.334 95 M C 0.207 176.586 176.300 0.131 0.000 1.150 95 M CA -0.677 54.663 55.300 0.067 0.000 1.118 95 M CB 0.802 33.449 32.600 0.078 0.000 1.501 95 M HN 0.375 nan 8.290 nan 0.000 0.462 96 E N 1.107 121.467 120.200 0.268 0.000 2.415 96 E HA -0.031 4.312 4.350 -0.013 0.000 0.262 96 E C 0.664 177.296 176.600 0.054 0.000 1.038 96 E CA 0.229 56.721 56.400 0.153 0.000 0.921 96 E CB 0.430 30.233 29.700 0.170 0.000 0.950 96 E HN 0.380 nan 8.360 nan 0.000 0.438 97 K N 2.608 122.966 120.400 -0.070 0.000 2.113 97 K HA -0.245 4.067 4.320 -0.013 0.000 0.208 97 K C 1.639 178.086 176.600 -0.256 0.000 1.047 97 K CA 1.854 58.050 56.287 -0.151 0.000 0.928 97 K CB 0.021 32.410 32.500 -0.185 0.000 0.716 97 K HN 0.538 nan 8.250 nan 0.000 0.446 98 R N -1.070 119.225 120.500 -0.342 0.000 2.241 98 R HA -0.102 4.230 4.340 -0.013 0.000 0.224 98 R C 1.140 177.164 176.300 -0.460 0.000 1.101 98 R CA 1.392 57.221 56.100 -0.452 0.000 0.995 98 R CB -0.420 29.566 30.300 -0.524 0.000 0.870 98 R HN 0.126 nan 8.270 nan 0.000 0.463 99 F N 0.926 120.782 119.950 -0.156 0.000 2.776 99 F HA 0.238 4.756 4.527 -0.015 0.000 0.300 99 F C 0.507 176.203 175.800 -0.173 0.000 1.116 99 F CA -0.433 57.513 58.000 -0.089 0.000 1.375 99 F CB 0.518 39.493 39.000 -0.042 0.000 1.109 99 F HN -0.233 nan 8.300 nan 0.000 0.585 100 V N 0.352 120.166 119.914 -0.166 0.000 2.509 100 V HA 0.208 4.320 4.120 -0.013 0.000 0.284 100 V C -0.715 175.091 176.094 -0.480 0.000 1.047 100 V CA -0.816 61.374 62.300 -0.182 0.000 0.952 100 V CB 0.672 32.442 31.823 -0.089 0.000 0.988 100 V HN -0.004 nan 8.190 nan 0.000 0.469 101 Y N 1.895 122.224 120.300 0.049 0.000 2.485 101 Y HA 0.420 4.963 4.550 -0.011 0.000 0.345 101 Y C 0.345 176.293 175.900 0.081 0.000 0.998 101 Y CA -0.957 57.187 58.100 0.073 0.000 1.059 101 Y CB 1.554 40.088 38.460 0.123 0.000 1.234 101 Y HN 0.561 nan 8.280 nan 0.000 0.461 102 N N 2.216 121.038 118.700 0.202 0.000 2.437 102 N HA 0.168 4.900 4.740 -0.013 0.000 0.243 102 N C -0.906 174.674 175.510 0.117 0.000 1.041 102 N CA -0.707 52.417 53.050 0.123 0.000 0.940 102 N CB 0.738 39.262 38.487 0.062 0.000 1.133 102 N HN 0.384 nan 8.380 nan 0.000 0.506 103 K N 4.218 124.666 120.400 0.080 0.000 2.316 103 K HA 0.246 4.558 4.320 -0.013 0.000 0.289 103 K C -0.858 175.678 176.600 -0.107 0.000 1.070 103 K CA -0.147 56.068 56.287 -0.120 0.000 0.928 103 K CB 0.356 32.841 32.500 -0.025 0.000 1.039 103 K HN 0.491 nan 8.250 nan 0.000 0.480 104 I N 4.250 124.718 120.570 -0.170 0.000 2.362 104 I HA 0.161 4.324 4.170 -0.013 0.000 0.289 104 I C -0.211 175.848 176.117 -0.097 0.000 0.994 104 I CA -0.678 60.580 61.300 -0.071 0.000 1.158 104 I CB 1.752 39.755 38.000 0.006 0.000 1.315 104 I HN 0.528 nan 8.210 nan 0.000 0.451 105 E N 7.017 127.189 120.200 -0.046 0.000 2.044 105 E HA 0.300 4.642 4.350 -0.013 0.000 0.282 105 E C 0.161 176.750 176.600 -0.019 0.000 1.031 105 E CA -0.249 56.132 56.400 -0.032 0.000 0.824 105 E CB 1.158 30.857 29.700 -0.000 0.000 1.076 105 E HN 0.547 nan 8.360 nan 0.000 0.395 106 I N 0.333 120.886 120.570 -0.028 0.000 6.424 106 I HA 0.190 4.352 4.170 -0.013 0.000 0.182 106 I C 1.806 177.914 176.117 -0.015 0.000 0.947 106 I CA -0.749 60.538 61.300 -0.023 0.000 1.981 106 I CB -0.443 37.534 38.000 -0.038 0.000 1.368 106 I HN 0.312 nan 8.210 nan 0.000 0.516 107 N N 2.553 121.242 118.700 -0.019 0.000 2.049 107 N HA -0.297 4.435 4.740 -0.013 0.000 0.186 107 N C 0.794 176.303 175.510 -0.001 0.000 1.009 107 N CA 3.113 56.156 53.050 -0.011 0.000 0.895 107 N CB -0.679 37.797 38.487 -0.017 0.000 1.056 107 N HN 0.891 nan 8.380 nan 0.000 0.677 108 N N -1.606 117.096 118.700 0.003 0.000 2.142 108 N HA 0.157 4.889 4.740 -0.013 0.000 0.233 108 N C -0.929 174.592 175.510 0.019 0.000 1.335 108 N CA -0.360 52.700 53.050 0.017 0.000 0.837 108 N CB 0.547 39.048 38.487 0.023 0.000 1.238 108 N HN 0.060 nan 8.380 nan 0.000 0.501 109 K N 0.570 120.972 120.400 0.003 0.000 2.168 109 K HA 0.516 4.828 4.320 -0.013 0.000 0.239 109 K C -0.467 176.123 176.600 -0.017 0.000 0.999 109 K CA -0.570 55.719 56.287 0.004 0.000 0.900 109 K CB 1.659 34.150 32.500 -0.016 0.000 1.111 109 K HN 0.059 nan 8.250 nan 0.000 0.452 110 L N 1.023 122.240 121.223 -0.010 0.000 2.354 110 L HA 0.452 4.784 4.340 -0.013 0.000 0.269 110 L C -0.100 176.688 176.870 -0.137 0.000 1.005 110 L CA -0.646 54.105 54.840 -0.148 0.000 0.819 110 L CB 1.962 43.875 42.059 -0.243 0.000 1.311 110 L HN 0.475 nan 8.230 nan 0.000 0.423 111 E N 1.614 121.634 120.200 -0.300 0.000 2.317 111 E HA 0.500 4.842 4.350 -0.013 0.000 0.270 111 E C -1.730 174.665 176.600 -0.342 0.000 0.885 111 E CA -0.617 55.719 56.400 -0.106 0.000 0.760 111 E CB 2.789 32.493 29.700 0.006 0.000 1.227 111 E HN 0.245 nan 8.360 nan 0.000 0.434 112 F N 1.555 121.641 119.950 0.227 0.000 2.430 112 F HA 0.214 4.734 4.527 -0.010 0.000 0.362 112 F C 0.342 176.283 175.800 0.234 0.000 1.103 112 F CA -0.630 57.449 58.000 0.131 0.000 1.045 112 F CB 1.363 40.276 39.000 -0.145 0.000 1.276 112 F HN 0.307 nan 8.300 nan 0.000 0.444 113 E N 2.025 122.372 120.200 0.246 0.000 2.249 113 E HA 0.237 4.579 4.350 -0.013 0.000 0.280 113 E C -0.261 176.393 176.600 0.090 0.000 1.016 113 E CA -0.399 55.939 56.400 -0.103 0.000 0.830 113 E CB 1.403 30.917 29.700 -0.310 0.000 1.081 113 E HN 0.484 nan 8.360 nan 0.000 0.395 114 S N 3.081 118.822 115.700 0.069 0.000 2.516 114 S HA 0.143 4.605 4.470 -0.013 0.000 0.282 114 S C 0.941 175.472 174.600 -0.115 0.000 1.286 114 S CA 0.297 58.484 58.200 -0.021 0.000 1.066 114 S CB 0.986 64.263 63.200 0.128 0.000 0.884 114 S HN 0.603 nan 8.310 nan 0.000 0.491 115 A N 4.312 127.001 122.820 -0.219 0.000 1.930 115 A HA -0.047 4.265 4.320 -0.013 0.000 0.217 115 A C 2.097 179.539 177.584 -0.238 0.000 1.175 115 A CA 1.592 53.523 52.037 -0.177 0.000 0.627 115 A CB -0.836 18.061 19.000 -0.172 0.000 0.815 115 A HN 0.865 nan 8.150 nan 0.000 0.443 116 Q N -1.065 118.508 119.800 -0.378 0.000 2.046 116 Q HA -0.035 4.297 4.340 -0.013 0.000 0.200 116 Q C -0.586 174.954 176.000 -0.765 0.000 0.975 116 Q CA 1.209 56.625 55.803 -0.646 0.000 0.836 116 Q CB -0.127 28.057 28.738 -0.925 0.000 0.896 116 Q HN 0.522 nan 8.270 nan 0.000 0.428 117 F N 1.003 120.879 119.950 -0.123 0.000 2.359 117 F HA 0.422 4.941 4.527 -0.014 0.000 0.370 117 F C -2.131 173.704 175.800 0.059 0.000 1.077 117 F CA -3.141 54.805 58.000 -0.090 0.000 1.136 117 F CB 1.074 39.904 39.000 -0.283 0.000 1.387 117 F HN -0.080 nan 8.300 nan 0.000 0.468 118 P HA -0.023 nan 4.420 nan 0.000 0.261 118 P C -0.115 177.313 177.300 0.213 0.000 1.173 118 P CA 0.801 63.978 63.100 0.129 0.000 0.760 118 P CB 0.208 31.965 31.700 0.096 0.000 0.783 119 N N -1.216 117.499 118.700 0.024 0.000 2.800 119 N HA -0.201 4.531 4.740 -0.013 0.000 0.250 119 N C -1.096 174.352 175.510 -0.103 0.000 1.078 119 N CA 0.453 53.492 53.050 -0.018 0.000 0.804 119 N CB -1.480 37.069 38.487 0.103 0.000 1.135 119 N HN 0.449 nan 8.380 nan 0.000 0.565 120 W N 0.742 121.914 121.300 -0.215 0.000 2.475 120 W HA 0.589 5.240 4.660 -0.015 0.000 0.317 120 W C -0.249 176.141 176.519 -0.215 0.000 1.046 120 W CA -0.337 56.981 57.345 -0.045 0.000 1.215 120 W CB 0.564 30.058 29.460 0.057 0.000 1.335 120 W HN -0.053 nan 8.180 nan 0.000 0.471 121 Y N 2.741 123.176 120.300 0.224 0.000 2.524 121 Y HA 0.513 5.054 4.550 -0.014 0.000 0.344 121 Y C 0.528 176.513 175.900 0.142 0.000 1.012 121 Y CA -1.448 56.766 58.100 0.190 0.000 1.068 121 Y CB 1.191 39.711 38.460 0.100 0.000 1.249 121 Y HN 0.043 nan 8.280 nan 0.000 0.468 122 I N 2.464 123.222 120.570 0.313 0.000 2.598 122 I HA 0.095 4.257 4.170 -0.013 0.000 0.284 122 I C -0.248 175.958 176.117 0.148 0.000 1.140 122 I CA 0.768 62.142 61.300 0.124 0.000 1.420 122 I CB 0.245 38.205 38.000 -0.068 0.000 1.387 122 I HN 0.587 nan 8.210 nan 0.000 0.553 123 S N 3.409 119.010 115.700 -0.166 0.000 2.627 123 S HA 0.697 5.160 4.470 -0.013 0.000 0.283 123 S C -0.324 174.026 174.600 -0.418 0.000 1.127 123 S CA -0.857 57.134 58.200 -0.349 0.000 0.863 123 S CB 2.265 65.025 63.200 -0.733 0.000 1.121 123 S HN 0.730 nan 8.310 nan 0.000 0.479 124 T N -1.765 112.691 114.554 -0.163 0.000 2.916 124 T HA 0.767 5.109 4.350 -0.013 0.000 0.292 124 T C -0.178 174.656 174.700 0.225 0.000 1.064 124 T CA -0.752 61.401 62.100 0.087 0.000 1.011 124 T CB 1.674 70.569 68.868 0.046 0.000 1.152 124 T HN 0.492 nan 8.240 nan 0.000 0.510 125 S N -0.121 115.763 115.700 0.307 0.000 2.672 125 S HA 0.234 4.696 4.470 -0.013 0.000 0.276 125 S C 1.151 175.812 174.600 0.102 0.000 1.207 125 S CA -0.602 57.734 58.200 0.226 0.000 1.002 125 S CB 1.014 64.315 63.200 0.169 0.000 0.998 125 S HN 0.711 nan 8.310 nan 0.000 0.542 126 Q N 1.103 120.949 119.800 0.076 0.000 2.119 126 Q HA 0.100 4.432 4.340 -0.013 0.000 0.201 126 Q C 1.066 177.108 176.000 0.069 0.000 0.972 126 Q CA 1.020 56.856 55.803 0.056 0.000 0.847 126 Q CB -0.880 27.884 28.738 0.044 0.000 0.903 126 Q HN 0.776 nan 8.270 nan 0.000 0.433 127 A N 1.519 124.377 122.820 0.063 0.000 2.448 127 A HA 0.097 4.409 4.320 -0.013 0.000 0.239 127 A C 0.086 177.712 177.584 0.070 0.000 1.080 127 A CA -0.219 51.855 52.037 0.061 0.000 0.779 127 A CB 0.166 19.191 19.000 0.041 0.000 1.026 127 A HN 0.109 nan 8.150 nan 0.000 0.499 128 E N 0.214 120.460 120.200 0.076 0.000 2.343 128 E HA 0.260 4.602 4.350 -0.013 0.000 0.269 128 E C 0.365 176.998 176.600 0.055 0.000 1.047 128 E CA 0.412 56.861 56.400 0.081 0.000 0.874 128 E CB 0.324 30.084 29.700 0.100 0.000 1.033 128 E HN 0.686 nan 8.360 nan 0.000 0.409 129 N N 2.017 120.746 118.700 0.048 0.000 2.725 129 N HA -0.165 4.567 4.740 -0.013 0.000 0.249 129 N C -1.180 174.357 175.510 0.045 0.000 1.103 129 N CA 0.713 53.788 53.050 0.041 0.000 0.707 129 N CB -0.495 38.014 38.487 0.035 0.000 1.043 129 N HN 0.347 nan 8.380 nan 0.000 0.553 130 M N -0.248 119.387 119.600 0.058 0.000 2.528 130 M HA 0.485 4.957 4.480 -0.013 0.000 0.318 130 M C -1.938 174.424 176.300 0.103 0.000 1.195 130 M CA -2.163 53.176 55.300 0.066 0.000 1.000 130 M CB 0.445 33.084 32.600 0.064 0.000 1.615 130 M HN -0.174 nan 8.290 nan 0.000 0.469 131 P HA 0.128 nan 4.420 nan 0.000 0.269 131 P C -0.498 176.969 177.300 0.279 0.000 1.215 131 P CA -0.379 62.814 63.100 0.155 0.000 0.780 131 P CB 0.383 32.158 31.700 0.126 0.000 0.898 132 V N 3.626 123.686 119.914 0.243 0.000 2.649 132 V HA 0.387 4.499 4.120 -0.013 0.000 0.292 132 V C 0.231 176.530 176.094 0.341 0.000 1.055 132 V CA 0.562 63.013 62.300 0.252 0.000 1.023 132 V CB -0.430 31.479 31.823 0.144 0.000 0.992 132 V HN 0.536 nan 8.190 nan 0.000 0.480 133 F N 3.297 123.324 119.950 0.128 0.000 2.754 133 F HA 0.772 5.288 4.527 -0.017 0.000 0.320 133 F C -1.331 174.583 175.800 0.190 0.000 1.156 133 F CA -1.766 56.318 58.000 0.139 0.000 0.950 133 F CB 1.392 40.467 39.000 0.124 0.000 1.388 133 F HN 0.275 nan 8.300 nan 0.000 0.485 134 L N 1.964 123.381 121.223 0.324 0.000 2.257 134 L HA 0.800 5.132 4.340 -0.013 0.000 0.290 134 L C -0.057 177.124 176.870 0.517 0.000 1.044 134 L CA -0.143 54.893 54.840 0.327 0.000 0.810 134 L CB 0.690 42.967 42.059 0.363 0.000 1.193 134 L HN 0.946 nan 8.230 nan 0.000 0.425 135 G N 2.273 111.226 108.800 0.256 0.000 2.420 135 G HA2 0.494 4.446 3.960 -0.013 0.000 0.331 135 G HA3 0.494 4.446 3.960 -0.013 0.000 0.331 135 G C 0.340 175.081 174.900 -0.265 0.000 1.168 135 G CA -0.232 44.966 45.100 0.164 0.000 0.936 135 G HN 0.775 nan 8.290 nan 0.000 0.479 136 G N -0.390 107.843 108.800 -0.945 0.000 3.337 136 G HA2 0.393 4.345 3.960 -0.013 0.000 0.246 136 G HA3 0.393 4.345 3.960 -0.013 0.000 0.246 136 G C 0.503 175.040 174.900 -0.606 0.000 1.131 136 G CA 0.628 44.805 45.100 -1.538 0.000 0.773 136 G HN 0.976 nan 8.290 nan 0.000 0.544 137 T N -2.251 112.127 114.554 -0.294 0.000 2.881 137 T HA 0.646 4.989 4.350 -0.013 0.000 0.290 137 T C -0.757 173.872 174.700 -0.119 0.000 1.000 137 T CA -0.805 61.200 62.100 -0.158 0.000 0.978 137 T CB 2.916 71.717 68.868 -0.112 0.000 0.997 137 T HN -0.035 nan 8.240 nan 0.000 0.443 138 K N 1.157 121.478 120.400 -0.131 0.000 2.123 138 K HA 0.638 4.950 4.320 -0.013 0.000 0.248 138 K C 0.801 177.321 176.600 -0.134 0.000 0.969 138 K CA -0.378 55.790 56.287 -0.198 0.000 0.882 138 K CB 1.065 33.387 32.500 -0.297 0.000 1.080 138 K HN 1.162 nan 8.250 nan 0.000 0.441 139 G N 0.957 109.675 108.800 -0.138 0.000 2.370 139 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.293 139 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.293 139 G C 0.095 174.954 174.900 -0.068 0.000 0.992 139 G CA 0.405 45.448 45.100 -0.095 0.000 1.247 139 G HN 0.852 nan 8.290 nan 0.000 0.505 140 G N -0.724 108.040 108.800 -0.061 0.000 3.003 140 G HA2 0.570 4.522 3.960 -0.013 0.000 0.243 140 G HA3 0.570 4.522 3.960 -0.013 0.000 0.243 140 G C 0.643 175.529 174.900 -0.023 0.000 1.176 140 G CA 0.593 45.671 45.100 -0.037 0.000 0.812 140 G HN 0.310 nan 8.290 nan 0.000 0.584 141 Q N 0.370 120.168 119.800 -0.004 0.000 2.123 141 Q HA 0.144 4.476 4.340 -0.013 0.000 0.199 141 Q C 0.179 176.195 176.000 0.027 0.000 0.966 141 Q CA 0.955 56.764 55.803 0.010 0.000 0.845 141 Q CB 0.070 28.819 28.738 0.019 0.000 0.907 141 Q HN 0.423 nan 8.270 nan 0.000 0.439 142 D N 0.032 120.461 120.400 0.048 0.000 2.283 142 D HA 0.245 4.877 4.640 -0.013 0.000 0.248 142 D C -0.103 176.185 176.300 -0.020 0.000 1.072 142 D CA -0.292 53.756 54.000 0.080 0.000 0.929 142 D CB 1.180 42.109 40.800 0.215 0.000 1.182 142 D HN 0.053 nan 8.370 nan 0.000 0.433 143 I N 0.690 121.227 120.570 -0.057 0.000 2.365 143 I HA 0.091 4.254 4.170 -0.013 0.000 0.291 143 I C 1.323 177.305 176.117 -0.225 0.000 1.004 143 I CA -0.106 61.096 61.300 -0.164 0.000 1.311 143 I CB 1.201 39.076 38.000 -0.209 0.000 1.401 143 I HN 0.405 nan 8.210 nan 0.000 0.491 144 T N -0.824 113.588 114.554 -0.236 0.000 3.058 144 T HA 0.239 4.581 4.350 -0.013 0.000 0.278 144 T C -0.197 174.437 174.700 -0.112 0.000 0.974 144 T CA -0.531 61.481 62.100 -0.146 0.000 0.893 144 T CB -0.359 68.388 68.868 -0.202 0.000 1.138 144 T HN 0.583 nan 8.240 nan 0.000 0.529 145 D N 0.764 120.982 120.400 -0.302 0.000 2.252 145 D HA 0.676 5.309 4.640 -0.013 0.000 0.245 145 D C -0.878 175.172 176.300 -0.416 0.000 1.009 145 D CA -0.736 53.163 54.000 -0.168 0.000 0.870 145 D CB 0.983 41.710 40.800 -0.121 0.000 1.251 145 D HN 0.154 nan 8.370 nan 0.000 0.460 146 F N -0.888 119.059 119.950 -0.006 0.000 2.675 146 F HA 0.702 5.219 4.527 -0.017 0.000 0.324 146 F C 0.231 176.040 175.800 0.014 0.000 1.106 146 F CA -0.912 57.104 58.000 0.027 0.000 0.970 146 F CB 1.984 41.045 39.000 0.101 0.000 1.385 146 F HN 0.403 nan 8.300 nan 0.000 0.489 147 T N -0.743 113.953 114.554 0.236 0.000 2.916 147 T HA 0.712 5.054 4.350 -0.013 0.000 0.292 147 T C -0.867 173.910 174.700 0.129 0.000 1.055 147 T CA -0.786 61.395 62.100 0.135 0.000 1.009 147 T CB 2.038 70.960 68.868 0.089 0.000 1.118 147 T HN 0.774 nan 8.240 nan 0.000 0.497 148 M N 1.605 121.240 119.600 0.058 0.000 2.456 148 M HA 0.615 5.087 4.480 -0.013 0.000 0.324 148 M C -1.843 174.410 176.300 -0.079 0.000 1.124 148 M CA -0.556 54.722 55.300 -0.035 0.000 0.959 148 M CB 2.024 34.551 32.600 -0.122 0.000 1.692 148 M HN 0.679 nan 8.290 nan 0.000 0.444 149 Q N 3.100 122.844 119.800 -0.093 0.000 2.340 149 Q HA 0.543 4.876 4.340 -0.013 0.000 0.268 149 Q C -1.699 174.254 176.000 -0.078 0.000 1.031 149 Q CA -0.209 55.590 55.803 -0.007 0.000 0.804 149 Q CB 2.011 30.785 28.738 0.061 0.000 1.286 149 Q HN 0.604 nan 8.270 nan 0.000 0.448 150 F N 1.021 121.013 119.950 0.070 0.000 2.389 150 F HA 0.541 5.061 4.527 -0.012 0.000 0.337 150 F C 0.463 176.295 175.800 0.053 0.000 1.112 150 F CA -0.822 57.218 58.000 0.067 0.000 1.192 150 F CB 0.855 39.893 39.000 0.063 0.000 1.185 150 F HN 0.293 nan 8.300 nan 0.000 0.552 151 V N -0.865 119.180 119.914 0.219 0.000 2.735 151 V HA 0.402 4.514 4.120 -0.013 0.000 0.310 151 V C 0.508 176.676 176.094 0.122 0.000 1.061 151 V CA -0.596 61.784 62.300 0.133 0.000 0.913 151 V CB 1.253 33.121 31.823 0.076 0.000 1.005 151 V HN 0.838 nan 8.190 nan 0.000 0.428 152 S N 1.770 117.521 115.700 0.086 0.000 2.520 152 S HA -0.092 4.370 4.470 -0.013 0.000 0.249 152 S C 1.015 175.649 174.600 0.057 0.000 0.983 152 S CA 0.978 59.217 58.200 0.065 0.000 0.958 152 S CB -0.860 62.367 63.200 0.044 0.000 0.750 152 S HN 2.500 nan 8.310 nan 0.000 0.527 153 S N 0.000 115.734 115.700 0.057 0.000 2.498 153 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 153 S CA 0.000 58.227 58.200 0.046 0.000 1.107 153 S CB 0.000 63.234 63.200 0.056 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517