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 3lef_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASYAELFDIG EDFAAFVGHG LATEQGAVAR FRQKLESNGL PSALTERLQR DATA SEQUENCE IERRYRLLVA GEMWCPDCQI NLAALDFAQR LQPNIELAII SKGRAEDDLR DATA SEQUENCE QRLALERIAI PLVLVLDEEF NLLGRFVERP QAVLDGGWFD ITAYLWGGHL DATA SEQUENCE EHAIGDVLAI IEGAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.514 177.584 -0.117 0.000 1.274 2 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 3 S N 0.898 116.520 115.700 -0.131 0.000 2.580 3 S HA 0.326 4.793 4.470 -0.005 0.000 0.266 3 S C 0.861 175.370 174.600 -0.151 0.000 1.354 3 S CA 0.517 58.602 58.200 -0.192 0.000 1.008 3 S CB -0.092 63.017 63.200 -0.153 0.000 0.898 3 S HN 0.712 nan 8.310 nan 0.000 0.555 4 Y N 0.695 120.949 120.300 -0.075 0.000 2.274 4 Y HA -0.097 4.450 4.550 -0.005 0.000 0.290 4 Y C 2.762 178.518 175.900 -0.241 0.000 1.145 4 Y CA 0.780 58.851 58.100 -0.049 0.000 1.203 4 Y CB -0.556 37.946 38.460 0.070 0.000 0.984 4 Y HN 0.843 nan 8.280 nan 0.000 0.533 5 A N 0.282 122.815 122.820 -0.479 0.000 1.930 5 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 5 A C 1.931 179.339 177.584 -0.293 0.000 1.175 5 A CA 1.666 53.142 52.037 -0.935 0.000 0.627 5 A CB -0.429 17.983 19.000 -0.980 0.000 0.815 5 A HN 0.479 nan 8.150 nan 0.000 0.443 6 E N -0.250 119.855 120.200 -0.158 0.000 2.107 6 E HA -0.040 4.307 4.350 -0.005 0.000 0.191 6 E C 1.916 178.519 176.600 0.004 0.000 0.982 6 E CA 0.764 57.128 56.400 -0.060 0.000 0.809 6 E CB -0.190 29.476 29.700 -0.057 0.000 0.756 6 E HN 0.583 nan 8.360 nan 0.000 0.459 7 L N -0.009 121.238 121.223 0.040 0.000 2.056 7 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 7 L C 2.339 179.284 176.870 0.124 0.000 1.078 7 L CA 0.853 55.746 54.840 0.089 0.000 0.749 7 L CB -0.260 41.884 42.059 0.142 0.000 0.901 7 L HN 0.157 nan 8.230 nan 0.000 0.433 8 F N 1.146 121.114 119.950 0.030 0.000 2.293 8 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 8 F C 2.116 177.948 175.800 0.054 0.000 1.086 8 F CA 1.725 59.769 58.000 0.072 0.000 1.375 8 F CB -0.024 39.078 39.000 0.170 0.000 1.045 8 F HN 0.138 nan 8.300 nan 0.000 0.516 9 D N 0.580 121.067 120.400 0.144 0.000 2.117 9 D HA -0.192 4.445 4.640 -0.005 0.000 0.198 9 D C 2.010 178.303 176.300 -0.011 0.000 0.982 9 D CA 1.894 55.939 54.000 0.074 0.000 0.828 9 D CB -0.339 40.502 40.800 0.067 0.000 0.967 9 D HN 0.489 nan 8.370 nan 0.000 0.464 10 I N -2.148 118.416 120.570 -0.010 0.000 3.428 10 I HA 0.323 4.490 4.170 -0.005 0.000 0.286 10 I C 1.229 177.323 176.117 -0.038 0.000 1.287 10 I CA -0.147 61.145 61.300 -0.014 0.000 1.396 10 I CB -0.495 37.507 38.000 0.002 0.000 1.062 10 I HN -0.094 nan 8.210 nan 0.000 0.471 11 G N 2.057 110.801 108.800 -0.093 0.000 2.491 11 G HA2 0.157 4.114 3.960 -0.005 0.000 0.238 11 G HA3 0.157 4.114 3.960 -0.005 0.000 0.238 11 G C -0.330 174.494 174.900 -0.127 0.000 1.277 11 G CA -0.310 44.712 45.100 -0.130 0.000 0.851 11 G HN 0.385 nan 8.290 nan 0.000 0.573 12 E N 0.510 120.677 120.200 -0.055 0.000 2.283 12 E HA 0.155 4.502 4.350 -0.005 0.000 0.271 12 E C -0.241 176.341 176.600 -0.031 0.000 1.031 12 E CA -0.542 55.857 56.400 -0.001 0.000 0.868 12 E CB 1.223 30.994 29.700 0.118 0.000 1.094 12 E HN 0.704 nan 8.360 nan 0.000 0.401 13 D N 0.403 120.803 120.400 0.001 0.000 2.358 13 D HA -0.084 4.553 4.640 -0.005 0.000 0.244 13 D C 0.626 176.998 176.300 0.120 0.000 1.163 13 D CA -0.346 53.675 54.000 0.035 0.000 0.945 13 D CB 0.453 41.278 40.800 0.042 0.000 1.152 13 D HN 0.373 nan 8.370 nan 0.000 0.451 14 F N 0.955 120.913 119.950 0.013 0.000 2.134 14 F HA -0.102 4.423 4.527 -0.004 0.000 0.299 14 F C 2.352 178.230 175.800 0.131 0.000 1.097 14 F CA 2.143 60.190 58.000 0.078 0.000 1.264 14 F CB -0.504 38.518 39.000 0.037 0.000 1.001 14 F HN 0.453 nan 8.300 nan 0.000 0.479 15 A N 0.308 123.215 122.820 0.145 0.000 1.908 15 A HA -0.130 4.187 4.320 -0.005 0.000 0.218 15 A C 2.395 179.922 177.584 -0.094 0.000 1.181 15 A CA 2.018 54.066 52.037 0.019 0.000 0.627 15 A CB -1.557 17.481 19.000 0.064 0.000 0.818 15 A HN 0.516 nan 8.150 nan 0.000 0.445 16 A N -1.244 121.542 122.820 -0.056 0.000 1.872 16 A HA 0.056 4.373 4.320 -0.005 0.000 0.214 16 A C 2.035 179.522 177.584 -0.163 0.000 1.187 16 A CA 1.444 53.398 52.037 -0.137 0.000 0.614 16 A CB -0.759 18.223 19.000 -0.031 0.000 0.826 16 A HN 0.701 nan 8.150 nan 0.000 0.442 17 F N 1.126 120.980 119.950 -0.160 0.000 2.065 17 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 17 F C 2.190 177.856 175.800 -0.223 0.000 1.112 17 F CA 2.352 60.275 58.000 -0.128 0.000 1.212 17 F CB -0.481 38.422 39.000 -0.162 0.000 0.975 17 F HN 0.030 nan 8.300 nan 0.000 0.476 18 V N 0.553 120.228 119.914 -0.398 0.000 2.407 18 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 18 V C 2.743 178.645 176.094 -0.320 0.000 1.055 18 V CA 1.887 63.913 62.300 -0.458 0.000 1.049 18 V CB -1.724 29.812 31.823 -0.478 0.000 0.662 18 V HN 0.588 nan 8.190 nan 0.000 0.455 19 G N -1.333 107.286 108.800 -0.302 0.000 2.498 19 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.219 19 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.219 19 G C 1.240 175.963 174.900 -0.294 0.000 1.119 19 G CA 0.517 45.446 45.100 -0.285 0.000 0.766 19 G HN 0.603 nan 8.290 nan 0.000 0.552 20 H N 0.215 119.187 119.070 -0.164 0.000 2.539 20 H HA 0.183 4.735 4.556 -0.005 0.000 0.269 20 H C 1.711 176.945 175.328 -0.157 0.000 0.980 20 H CA 0.151 56.116 56.048 -0.140 0.000 1.152 20 H CB 0.178 29.859 29.762 -0.135 0.000 1.407 20 H HN 0.273 nan 8.280 nan 0.000 0.564 21 G N 0.494 109.225 108.800 -0.115 0.000 2.537 21 G HA2 0.394 4.351 3.960 -0.005 0.000 0.273 21 G HA3 0.394 4.351 3.960 -0.005 0.000 0.273 21 G C 0.146 175.016 174.900 -0.051 0.000 1.189 21 G CA -0.649 44.381 45.100 -0.117 0.000 0.881 21 G HN 0.123 nan 8.290 nan 0.000 0.535 22 L N 0.528 121.740 121.223 -0.018 0.000 2.482 22 L HA 0.149 4.486 4.340 -0.005 0.000 0.273 22 L C 2.222 179.085 176.870 -0.013 0.000 1.228 22 L CA -0.059 54.779 54.840 -0.003 0.000 0.827 22 L CB 0.611 42.681 42.059 0.018 0.000 1.099 22 L HN 0.679 nan 8.230 nan 0.000 0.494 23 A N 1.004 123.818 122.820 -0.009 0.000 1.948 23 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 23 A C 2.227 179.807 177.584 -0.006 0.000 1.177 23 A CA 2.364 54.394 52.037 -0.012 0.000 0.636 23 A CB -1.066 17.929 19.000 -0.009 0.000 0.815 23 A HN 0.962 nan 8.150 nan 0.000 0.449 24 T N -1.742 112.814 114.554 0.003 0.000 2.746 24 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 24 T C 1.566 176.278 174.700 0.019 0.000 1.039 24 T CA 1.590 63.696 62.100 0.011 0.000 1.142 24 T CB -0.444 68.436 68.868 0.020 0.000 0.866 24 T HN 0.667 nan 8.240 nan 0.000 0.444 25 E N 1.133 121.346 120.200 0.021 0.000 2.158 25 E HA -0.058 4.289 4.350 -0.005 0.000 0.191 25 E C 2.598 179.204 176.600 0.011 0.000 0.982 25 E CA 0.754 57.172 56.400 0.029 0.000 0.823 25 E CB -0.158 29.552 29.700 0.017 0.000 0.766 25 E HN 0.625 nan 8.360 nan 0.000 0.468 26 Q N 0.095 119.884 119.800 -0.018 0.000 2.224 26 Q HA -0.077 4.260 4.340 -0.005 0.000 0.203 26 Q C 2.274 178.277 176.000 0.005 0.000 0.970 26 Q CA 1.134 56.923 55.803 -0.023 0.000 0.865 26 Q CB -0.059 28.653 28.738 -0.043 0.000 0.922 26 Q HN 0.331 nan 8.270 nan 0.000 0.445 27 G N 0.623 109.423 108.800 -0.000 0.000 2.421 27 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.217 27 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.217 27 G C 1.474 176.359 174.900 -0.025 0.000 1.143 27 G CA 0.712 45.804 45.100 -0.013 0.000 0.784 27 G HN 0.386 nan 8.290 nan 0.000 0.541 28 A N 0.414 123.240 122.820 0.010 0.000 1.877 28 A HA 0.061 4.378 4.320 -0.005 0.000 0.216 28 A C 2.586 180.240 177.584 0.116 0.000 1.186 28 A CA 1.793 53.845 52.037 0.026 0.000 0.620 28 A CB -0.754 18.338 19.000 0.153 0.000 0.822 28 A HN 0.228 nan 8.150 nan 0.000 0.443 29 V N 0.032 120.067 119.914 0.202 0.000 2.332 29 V HA -0.285 3.832 4.120 -0.005 0.000 0.248 29 V C 3.052 179.266 176.094 0.200 0.000 1.055 29 V CA 1.995 64.468 62.300 0.288 0.000 1.038 29 V CB -1.270 30.692 31.823 0.233 0.000 0.651 29 V HN 0.625 nan 8.190 nan 0.000 0.450 30 A N -0.149 122.726 122.820 0.092 0.000 1.978 30 A HA -0.278 4.039 4.320 -0.005 0.000 0.220 30 A C 2.401 179.973 177.584 -0.020 0.000 1.170 30 A CA 2.173 54.238 52.037 0.047 0.000 0.636 30 A CB -0.552 18.457 19.000 0.015 0.000 0.810 30 A HN 0.532 nan 8.150 nan 0.000 0.448 31 R N -1.527 118.897 120.500 -0.127 0.000 2.073 31 R HA -0.040 4.297 4.340 -0.005 0.000 0.229 31 R C 1.741 177.852 176.300 -0.316 0.000 1.120 31 R CA 1.575 57.504 56.100 -0.284 0.000 0.967 31 R CB -0.359 29.651 30.300 -0.483 0.000 0.862 31 R HN 0.498 nan 8.270 nan 0.000 0.436 32 F N 0.281 120.219 119.950 -0.020 0.000 2.259 32 F HA -0.012 4.512 4.527 -0.005 0.000 0.298 32 F C 2.727 178.487 175.800 -0.066 0.000 1.088 32 F CA 0.900 58.871 58.000 -0.048 0.000 1.358 32 F CB -0.192 38.787 39.000 -0.036 0.000 1.040 32 F HN -0.010 nan 8.300 nan 0.000 0.505 33 R N 0.416 120.994 120.500 0.130 0.000 2.070 33 R HA -0.177 4.160 4.340 -0.005 0.000 0.233 33 R C 2.316 178.615 176.300 -0.002 0.000 1.137 33 R CA 1.437 57.579 56.100 0.071 0.000 0.945 33 R CB -0.358 30.023 30.300 0.134 0.000 0.845 33 R HN 0.231 nan 8.270 nan 0.000 0.430 34 Q N 0.532 120.328 119.800 -0.007 0.000 2.152 34 Q HA -0.227 4.110 4.340 -0.005 0.000 0.206 34 Q C 1.943 177.906 176.000 -0.062 0.000 0.985 34 Q CA 1.562 57.349 55.803 -0.028 0.000 0.863 34 Q CB -0.110 28.604 28.738 -0.041 0.000 0.904 34 Q HN 0.291 nan 8.270 nan 0.000 0.422 35 K N -0.176 120.175 120.400 -0.081 0.000 2.057 35 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 35 K C 1.974 178.481 176.600 -0.155 0.000 1.050 35 K CA 0.618 56.850 56.287 -0.091 0.000 0.935 35 K CB 0.067 32.533 32.500 -0.057 0.000 0.715 35 K HN 0.033 nan 8.250 nan 0.000 0.439 36 L N 1.671 122.731 121.223 -0.272 0.000 2.093 36 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 36 L C 2.122 178.719 176.870 -0.455 0.000 1.085 36 L CA 1.686 56.172 54.840 -0.590 0.000 0.755 36 L CB -0.797 40.550 42.059 -1.188 0.000 0.904 36 L HN 0.227 nan 8.230 nan 0.000 0.435 37 E N -0.798 119.293 120.200 -0.181 0.000 2.150 37 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 37 E C 2.182 178.805 176.600 0.038 0.000 0.985 37 E CA 1.282 57.728 56.400 0.078 0.000 0.814 37 E CB 0.020 29.788 29.700 0.112 0.000 0.752 37 E HN 0.439 nan 8.360 nan 0.000 0.466 38 S N 1.354 117.042 115.700 -0.019 0.000 2.356 38 S HA -0.014 4.453 4.470 -0.005 0.000 0.219 38 S C 1.679 176.267 174.600 -0.020 0.000 1.036 38 S CA 0.530 58.722 58.200 -0.014 0.000 0.965 38 S CB -0.079 63.105 63.200 -0.026 0.000 0.864 38 S HN 0.205 nan 8.310 nan 0.000 0.471 39 N N 1.036 119.706 118.700 -0.051 0.000 2.354 39 N HA 0.161 4.898 4.740 -0.005 0.000 0.179 39 N C 1.311 176.799 175.510 -0.037 0.000 1.021 39 N CA 0.944 53.966 53.050 -0.047 0.000 0.887 39 N CB -0.571 37.877 38.487 -0.066 0.000 0.974 39 N HN 0.475 nan 8.380 nan 0.000 0.437 40 G N 0.607 109.378 108.800 -0.049 0.000 2.539 40 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.256 40 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.256 40 G C -0.789 174.097 174.900 -0.025 0.000 1.233 40 G CA -0.064 45.044 45.100 0.013 0.000 0.936 40 G HN 0.210 nan 8.290 nan 0.000 0.571 41 L N 0.222 121.463 121.223 0.030 0.000 2.415 41 L HA 0.539 4.876 4.340 -0.005 0.000 0.256 41 L C -2.305 174.565 176.870 0.001 0.000 1.010 41 L CA -1.990 52.855 54.840 0.009 0.000 0.826 41 L CB 2.279 44.374 42.059 0.060 0.000 1.405 41 L HN 0.472 nan 8.230 nan 0.000 0.410 42 P HA 0.065 nan 4.420 nan 0.000 0.268 42 P C 0.465 177.759 177.300 -0.009 0.000 1.208 42 P CA -0.254 62.835 63.100 -0.019 0.000 0.777 42 P CB 0.726 32.405 31.700 -0.035 0.000 0.875 43 S N 1.209 116.905 115.700 -0.007 0.000 2.402 43 S HA -0.158 4.309 4.470 -0.005 0.000 0.229 43 S C 1.854 176.449 174.600 -0.008 0.000 1.021 43 S CA 0.860 59.058 58.200 -0.004 0.000 0.974 43 S CB -1.184 62.014 63.200 -0.003 0.000 0.800 43 S HN 0.488 nan 8.310 nan 0.000 0.484 44 A N 1.986 124.799 122.820 -0.012 0.000 1.902 44 A HA 0.112 4.429 4.320 -0.005 0.000 0.217 44 A C 2.262 179.836 177.584 -0.018 0.000 1.181 44 A CA 1.365 53.394 52.037 -0.014 0.000 0.623 44 A CB -0.819 18.173 19.000 -0.013 0.000 0.818 44 A HN 0.530 nan 8.150 nan 0.000 0.443 45 L N -0.705 120.505 121.223 -0.022 0.000 2.044 45 L HA -0.132 4.205 4.340 -0.005 0.000 0.205 45 L C 2.630 179.490 176.870 -0.017 0.000 1.075 45 L CA 2.106 56.930 54.840 -0.026 0.000 0.747 45 L CB -0.688 41.349 42.059 -0.037 0.000 0.903 45 L HN 0.404 nan 8.230 nan 0.000 0.435 46 T N -0.614 113.936 114.554 -0.006 0.000 2.699 46 T HA -0.297 4.050 4.350 -0.005 0.000 0.268 46 T C 1.633 176.326 174.700 -0.013 0.000 1.036 46 T CA 1.900 63.999 62.100 -0.002 0.000 1.147 46 T CB -0.182 68.691 68.868 0.008 0.000 0.862 46 T HN 0.440 nan 8.240 nan 0.000 0.446 47 E N 0.812 121.004 120.200 -0.013 0.000 2.077 47 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 47 E C 2.375 178.962 176.600 -0.021 0.000 0.989 47 E CA 0.900 57.291 56.400 -0.016 0.000 0.800 47 E CB 0.005 29.697 29.700 -0.013 0.000 0.746 47 E HN 0.406 nan 8.360 nan 0.000 0.452 48 R N -0.061 120.424 120.500 -0.024 0.000 2.120 48 R HA -0.123 4.214 4.340 -0.005 0.000 0.234 48 R C 2.423 178.699 176.300 -0.041 0.000 1.123 48 R CA 0.929 57.010 56.100 -0.032 0.000 0.975 48 R CB -0.240 30.039 30.300 -0.036 0.000 0.866 48 R HN 0.215 nan 8.270 nan 0.000 0.446 49 L N 1.028 122.229 121.223 -0.037 0.000 2.072 49 L HA -0.138 4.199 4.340 -0.005 0.000 0.205 49 L C 1.992 178.839 176.870 -0.038 0.000 1.079 49 L CA 1.751 56.565 54.840 -0.043 0.000 0.752 49 L CB -0.286 41.751 42.059 -0.038 0.000 0.906 49 L HN 0.103 nan 8.230 nan 0.000 0.436 50 Q N -0.192 119.590 119.800 -0.031 0.000 2.224 50 Q HA -0.149 4.188 4.340 -0.005 0.000 0.203 50 Q C 2.278 178.266 176.000 -0.020 0.000 0.970 50 Q CA 1.689 57.476 55.803 -0.027 0.000 0.865 50 Q CB -0.493 28.231 28.738 -0.023 0.000 0.922 50 Q HN 0.670 nan 8.270 nan 0.000 0.445 51 R N 0.987 121.475 120.500 -0.020 0.000 2.313 51 R HA 0.071 4.408 4.340 -0.005 0.000 0.199 51 R C 1.041 177.338 176.300 -0.005 0.000 0.958 51 R CA 0.303 56.395 56.100 -0.013 0.000 1.047 51 R CB -0.539 29.752 30.300 -0.015 0.000 0.955 51 R HN 0.070 nan 8.270 nan 0.000 0.481 52 I N 2.644 123.209 120.570 -0.009 0.000 2.471 52 I HA 0.052 4.219 4.170 -0.005 0.000 0.294 52 I C 0.154 176.302 176.117 0.052 0.000 1.123 52 I CA 0.239 61.550 61.300 0.018 0.000 1.336 52 I CB 0.375 38.370 38.000 -0.010 0.000 1.430 52 I HN 0.234 nan 8.210 nan 0.000 0.533 53 E N 4.978 125.219 120.200 0.068 0.000 2.489 53 E HA 0.192 4.539 4.350 -0.005 0.000 0.204 53 E C 0.761 177.379 176.600 0.031 0.000 1.006 53 E CA -0.129 56.293 56.400 0.038 0.000 0.936 53 E CB 0.711 30.421 29.700 0.016 0.000 1.002 53 E HN 0.563 nan 8.360 nan 0.000 0.488 54 R N 0.415 120.963 120.500 0.079 0.000 2.607 54 R HA 0.535 4.872 4.340 -0.005 0.000 0.261 54 R C 0.214 176.427 176.300 -0.145 0.000 1.051 54 R CA -0.712 55.345 56.100 -0.071 0.000 1.110 54 R CB 1.038 31.230 30.300 -0.180 0.000 1.158 54 R HN 0.030 nan 8.270 nan 0.000 0.543 55 R N 1.387 121.681 120.500 -0.343 0.000 2.254 55 R HA 0.261 4.598 4.340 -0.005 0.000 0.318 55 R C -1.033 174.904 176.300 -0.604 0.000 1.031 55 R CA -0.147 55.769 56.100 -0.305 0.000 0.905 55 R CB 0.761 30.919 30.300 -0.236 0.000 1.050 55 R HN 0.465 nan 8.270 nan 0.000 0.456 56 Y N 1.099 121.308 120.300 -0.152 0.000 2.462 56 Y HA 0.414 4.956 4.550 -0.014 0.000 0.346 56 Y C 0.031 175.815 175.900 -0.192 0.000 0.976 56 Y CA -1.001 56.993 58.100 -0.177 0.000 1.044 56 Y CB 2.034 40.421 38.460 -0.121 0.000 1.230 56 Y HN 0.289 nan 8.280 nan 0.000 0.455 57 R N 2.600 123.011 120.500 -0.148 0.000 2.437 57 R HA 0.576 4.913 4.340 -0.005 0.000 0.310 57 R C -1.606 174.684 176.300 -0.017 0.000 0.955 57 R CA -0.438 55.525 56.100 -0.227 0.000 0.851 57 R CB 0.975 30.800 30.300 -0.792 0.000 1.161 57 R HN 0.592 nan 8.270 nan 0.000 0.446 58 L N 4.777 126.104 121.223 0.172 0.000 2.264 58 L HA 0.405 4.742 4.340 -0.005 0.000 0.287 58 L C -0.699 176.336 176.870 0.276 0.000 1.039 58 L CA -1.003 53.925 54.840 0.148 0.000 0.829 58 L CB 1.037 43.133 42.059 0.062 0.000 1.211 58 L HN 0.316 nan 8.230 nan 0.000 0.427 59 L N 5.699 127.060 121.223 0.230 0.000 2.283 59 L HA 0.407 4.744 4.340 -0.005 0.000 0.287 59 L C -0.276 176.648 176.870 0.089 0.000 1.073 59 L CA 0.102 55.084 54.840 0.235 0.000 0.822 59 L CB 1.166 43.363 42.059 0.231 0.000 1.186 59 L HN 0.249 nan 8.230 nan 0.000 0.436 60 V N 4.634 124.564 119.914 0.027 0.000 2.547 60 V HA 0.788 4.905 4.120 -0.005 0.000 0.299 60 V C 0.304 176.379 176.094 -0.033 0.000 1.040 60 V CA -0.570 61.714 62.300 -0.026 0.000 0.913 60 V CB 1.425 33.183 31.823 -0.109 0.000 0.992 60 V HN 0.909 nan 8.190 nan 0.000 0.449 61 A N 2.998 125.812 122.820 -0.011 0.000 2.258 61 A HA 0.926 5.243 4.320 -0.005 0.000 0.316 61 A C 0.225 177.789 177.584 -0.034 0.000 1.279 61 A CA 0.176 52.211 52.037 -0.005 0.000 0.876 61 A CB 0.793 19.813 19.000 0.034 0.000 1.170 61 A HN 1.291 nan 8.150 nan 0.000 0.520 62 G N 1.072 109.840 108.800 -0.054 0.000 2.608 62 G HA2 0.655 4.612 3.960 -0.005 0.000 0.291 62 G HA3 0.655 4.612 3.960 -0.005 0.000 0.291 62 G C -1.726 173.218 174.900 0.073 0.000 1.425 62 G CA -0.589 44.475 45.100 -0.059 0.000 0.787 62 G HN 0.575 nan 8.290 nan 0.000 0.484 63 E N 0.511 120.711 120.200 0.001 0.000 2.335 63 E HA 0.209 4.556 4.350 -0.005 0.000 0.280 63 E C 0.304 176.661 176.600 -0.405 0.000 0.918 63 E CA -0.951 55.312 56.400 -0.228 0.000 0.765 63 E CB 2.070 31.294 29.700 -0.795 0.000 1.218 63 E HN 0.348 nan 8.360 nan 0.000 0.425 64 M N 0.998 120.326 119.600 -0.453 0.000 2.549 64 M HA -0.017 4.460 4.480 -0.005 0.000 0.260 64 M C 1.424 177.632 176.300 -0.154 0.000 1.076 64 M CA 1.078 56.139 55.300 -0.399 0.000 1.090 64 M CB -0.431 31.847 32.600 -0.537 0.000 1.418 64 M HN 0.636 nan 8.290 nan 0.000 0.486 65 W N -1.635 119.663 121.300 -0.003 0.000 3.077 65 W HA 0.177 4.835 4.660 -0.004 0.000 0.266 65 W C 0.506 177.054 176.519 0.049 0.000 1.300 65 W CA -0.502 56.852 57.345 0.016 0.000 1.586 65 W CB -0.980 28.486 29.460 0.009 0.000 1.103 65 W HN 0.123 nan 8.180 nan 0.000 0.652 66 C N 5.556 124.702 119.300 -0.256 0.000 2.555 66 C HA 0.194 4.651 4.460 -0.005 0.000 0.385 66 C C -0.366 174.628 174.990 0.007 0.000 1.296 66 C CA -1.528 57.401 59.018 -0.149 0.000 1.757 66 C CB 0.346 27.774 27.740 -0.520 0.000 2.445 66 C HN -0.033 nan 8.230 nan 0.000 0.571 67 P HA -0.101 nan 4.420 nan 0.000 0.218 67 P C 1.050 178.341 177.300 -0.015 0.000 1.148 67 P CA 1.554 64.690 63.100 0.061 0.000 0.822 67 P CB 0.073 31.826 31.700 0.088 0.000 0.784 68 D N -1.489 118.936 120.400 0.042 0.000 2.183 68 D HA -0.080 4.557 4.640 -0.005 0.000 0.203 68 D C 1.858 178.190 176.300 0.054 0.000 0.969 68 D CA 0.846 54.903 54.000 0.095 0.000 0.842 68 D CB -0.539 40.356 40.800 0.158 0.000 0.957 68 D HN 0.182 nan 8.370 nan 0.000 0.484 69 C N 0.784 120.095 119.300 0.019 0.000 2.476 69 C HA -0.053 4.404 4.460 -0.005 0.000 0.278 69 C C 2.764 177.803 174.990 0.081 0.000 1.274 69 C CA 0.213 59.257 59.018 0.043 0.000 1.713 69 C CB -0.702 27.059 27.740 0.036 0.000 2.039 69 C HN 0.378 nan 8.230 nan 0.000 0.484 70 Q N 0.612 120.450 119.800 0.063 0.000 2.062 70 Q HA -0.231 4.106 4.340 -0.005 0.000 0.209 70 Q C 2.007 177.948 176.000 -0.097 0.000 0.996 70 Q CA 1.947 57.803 55.803 0.088 0.000 0.859 70 Q CB -0.271 28.540 28.738 0.122 0.000 0.920 70 Q HN 0.671 nan 8.270 nan 0.000 0.415 71 I N 0.786 121.103 120.570 -0.422 0.000 2.090 71 I HA -0.305 3.862 4.170 -0.005 0.000 0.236 71 I C 1.978 177.910 176.117 -0.309 0.000 1.064 71 I CA 1.152 61.984 61.300 -0.781 0.000 1.324 71 I CB -0.362 37.121 38.000 -0.862 0.000 1.044 71 I HN 0.239 nan 8.210 nan 0.000 0.399 72 N N 0.531 119.164 118.700 -0.112 0.000 2.270 72 N HA -0.036 4.701 4.740 -0.005 0.000 0.181 72 N C 1.906 177.352 175.510 -0.108 0.000 1.016 72 N CA 1.102 54.123 53.050 -0.048 0.000 0.870 72 N CB -0.062 38.474 38.487 0.082 0.000 0.979 72 N HN 0.346 nan 8.380 nan 0.000 0.431 73 L N 0.570 121.771 121.223 -0.036 0.000 2.240 73 L HA 0.070 4.407 4.340 -0.005 0.000 0.211 73 L C 2.442 179.263 176.870 -0.082 0.000 1.106 73 L CA 0.346 55.176 54.840 -0.018 0.000 0.793 73 L CB -0.392 41.756 42.059 0.149 0.000 0.927 73 L HN 0.052 nan 8.230 nan 0.000 0.446 74 A N 0.575 123.418 122.820 0.038 0.000 1.902 74 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 74 A C 2.568 180.089 177.584 -0.104 0.000 1.181 74 A CA 1.764 53.804 52.037 0.004 0.000 0.623 74 A CB -0.548 18.562 19.000 0.183 0.000 0.818 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 A N -0.118 122.647 122.820 -0.091 0.000 1.845 75 A HA -0.048 4.269 4.320 -0.005 0.000 0.215 75 A C 2.157 179.698 177.584 -0.072 0.000 1.195 75 A CA 1.530 53.520 52.037 -0.077 0.000 0.616 75 A CB -0.726 18.224 19.000 -0.084 0.000 0.832 75 A HN 0.461 nan 8.150 nan 0.000 0.443 76 L N -0.561 120.568 121.223 -0.157 0.000 2.131 76 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 76 L C 2.357 179.107 176.870 -0.200 0.000 1.092 76 L CA 1.637 56.374 54.840 -0.173 0.000 0.759 76 L CB -0.629 41.299 42.059 -0.219 0.000 0.903 76 L HN 0.518 nan 8.230 nan 0.000 0.435 77 D N 0.136 120.319 120.400 -0.361 0.000 2.084 77 D HA -0.279 4.358 4.640 -0.005 0.000 0.194 77 D C 2.039 178.213 176.300 -0.210 0.000 0.990 77 D CA 1.224 54.939 54.000 -0.475 0.000 0.826 77 D CB -0.102 39.963 40.800 -1.225 0.000 0.971 77 D HN 0.163 nan 8.370 nan 0.000 0.453 78 F N 1.168 120.963 119.950 -0.260 0.000 2.043 78 F HA -0.288 4.236 4.527 -0.005 0.000 0.297 78 F C 2.243 177.973 175.800 -0.118 0.000 1.118 78 F CA 2.298 60.210 58.000 -0.146 0.000 1.202 78 F CB -0.864 38.072 39.000 -0.107 0.000 0.965 78 F HN 0.062 nan 8.300 nan 0.000 0.482 79 A N 0.146 122.978 122.820 0.020 0.000 1.873 79 A HA -0.333 3.984 4.320 -0.005 0.000 0.218 79 A C 2.192 179.699 177.584 -0.129 0.000 1.193 79 A CA 2.228 54.228 52.037 -0.061 0.000 0.629 79 A CB -1.323 17.658 19.000 -0.031 0.000 0.826 79 A HN 0.718 nan 8.150 nan 0.000 0.447 80 Q N -0.788 118.942 119.800 -0.117 0.000 2.124 80 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 80 Q C 2.089 178.022 176.000 -0.112 0.000 0.977 80 Q CA 1.593 57.338 55.803 -0.096 0.000 0.850 80 Q CB -0.304 28.387 28.738 -0.077 0.000 0.901 80 Q HN 0.647 nan 8.270 nan 0.000 0.429 81 R N -0.270 120.134 120.500 -0.159 0.000 2.115 81 R HA -0.043 4.294 4.340 -0.005 0.000 0.226 81 R C 2.174 178.353 176.300 -0.201 0.000 1.100 81 R CA 0.916 56.919 56.100 -0.161 0.000 0.980 81 R CB -0.121 30.074 30.300 -0.174 0.000 0.875 81 R HN 0.256 nan 8.270 nan 0.000 0.445 82 L N 0.488 121.539 121.223 -0.286 0.000 2.095 82 L HA -0.063 4.274 4.340 -0.005 0.000 0.204 82 L C 0.671 177.451 176.870 -0.150 0.000 1.080 82 L CA 1.650 56.333 54.840 -0.262 0.000 0.759 82 L CB -0.044 41.800 42.059 -0.358 0.000 0.914 82 L HN -0.021 nan 8.230 nan 0.000 0.439 83 Q N -0.298 119.428 119.800 -0.123 0.000 2.700 83 Q HA 0.297 4.634 4.340 -0.005 0.000 0.249 83 Q C -2.185 173.786 176.000 -0.048 0.000 1.033 83 Q CA -2.138 53.621 55.803 -0.073 0.000 0.804 83 Q CB 1.026 29.727 28.738 -0.061 0.000 1.164 83 Q HN 0.052 nan 8.270 nan 0.000 0.500 84 P HA -0.018 nan 4.420 nan 0.000 0.244 84 P C 0.086 177.384 177.300 -0.005 0.000 1.211 84 P CA 0.515 63.601 63.100 -0.022 0.000 0.760 84 P CB 0.343 32.029 31.700 -0.022 0.000 0.961 85 N N -0.291 118.409 118.700 0.001 0.000 2.459 85 N HA -0.020 4.717 4.740 -0.005 0.000 0.181 85 N C 0.664 176.202 175.510 0.046 0.000 1.046 85 N CA 0.629 53.690 53.050 0.018 0.000 0.904 85 N CB -0.177 38.333 38.487 0.039 0.000 0.964 85 N HN 0.294 nan 8.380 nan 0.000 0.444 86 I N 0.553 121.146 120.570 0.039 0.000 2.385 86 I HA 0.182 4.349 4.170 -0.005 0.000 0.294 86 I C 0.285 176.430 176.117 0.048 0.000 0.988 86 I CA -0.317 61.012 61.300 0.048 0.000 1.265 86 I CB 1.423 39.428 38.000 0.010 0.000 1.388 86 I HN -0.130 nan 8.210 nan 0.000 0.480 87 E N 5.829 126.085 120.200 0.093 0.000 2.278 87 E HA 0.454 4.801 4.350 -0.005 0.000 0.272 87 E C -1.759 174.995 176.600 0.257 0.000 0.890 87 E CA -0.788 55.710 56.400 0.163 0.000 0.770 87 E CB 1.900 31.742 29.700 0.236 0.000 1.212 87 E HN 0.321 nan 8.360 nan 0.000 0.415 88 L N 2.348 123.661 121.223 0.150 0.000 2.343 88 L HA 0.711 5.048 4.340 -0.005 0.000 0.275 88 L C -0.297 176.546 176.870 -0.045 0.000 1.056 88 L CA -0.272 54.625 54.840 0.096 0.000 0.804 88 L CB 1.702 43.764 42.059 0.004 0.000 1.203 88 L HN 0.595 nan 8.230 nan 0.000 0.440 89 A N 4.109 126.813 122.820 -0.193 0.000 2.398 89 A HA 0.837 5.154 4.320 -0.005 0.000 0.301 89 A C -0.975 176.468 177.584 -0.234 0.000 1.041 89 A CA -0.368 51.404 52.037 -0.443 0.000 0.711 89 A CB 0.816 19.080 19.000 -1.226 0.000 1.240 89 A HN 0.572 nan 8.150 nan 0.000 0.420 90 I N 4.174 124.626 120.570 -0.196 0.000 2.362 90 I HA 0.464 4.631 4.170 -0.005 0.000 0.289 90 I C 0.051 176.121 176.117 -0.078 0.000 0.994 90 I CA -0.490 60.695 61.300 -0.192 0.000 1.158 90 I CB 1.378 39.104 38.000 -0.456 0.000 1.315 90 I HN 0.730 nan 8.210 nan 0.000 0.451 91 I N 2.133 122.679 120.570 -0.039 0.000 3.076 91 I HA 0.667 4.834 4.170 -0.005 0.000 0.313 91 I C 0.432 176.573 176.117 0.040 0.000 1.053 91 I CA -0.640 60.669 61.300 0.015 0.000 1.048 91 I CB 1.882 39.899 38.000 0.028 0.000 1.264 91 I HN 0.578 nan 8.210 nan 0.000 0.498 92 S N 1.152 116.889 115.700 0.062 0.000 2.617 92 S HA 0.207 4.674 4.470 -0.005 0.000 0.269 92 S C 0.850 175.495 174.600 0.074 0.000 1.292 92 S CA -0.501 57.748 58.200 0.082 0.000 1.010 92 S CB 1.606 64.858 63.200 0.087 0.000 0.944 92 S HN 0.897 nan 8.310 nan 0.000 0.536 93 K N 1.756 122.209 120.400 0.089 0.000 2.020 93 K HA -0.140 4.177 4.320 -0.005 0.000 0.212 93 K C 2.154 178.810 176.600 0.094 0.000 1.050 93 K CA 1.774 58.117 56.287 0.094 0.000 0.929 93 K CB -1.348 31.236 32.500 0.139 0.000 0.714 93 K HN 0.854 nan 8.250 nan 0.000 0.443 94 G N 1.198 110.061 108.800 0.103 0.000 2.469 94 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.219 94 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.219 94 G C 1.605 176.543 174.900 0.063 0.000 1.150 94 G CA 1.162 46.310 45.100 0.081 0.000 0.763 94 G HN 0.413 nan 8.290 nan 0.000 0.561 95 R N 0.520 121.056 120.500 0.060 0.000 2.115 95 R HA 0.129 4.466 4.340 -0.005 0.000 0.230 95 R C 2.794 179.127 176.300 0.054 0.000 1.111 95 R CA 1.294 57.424 56.100 0.050 0.000 0.976 95 R CB -0.292 30.036 30.300 0.047 0.000 0.870 95 R HN 0.309 nan 8.270 nan 0.000 0.445 96 A N 0.907 123.763 122.820 0.061 0.000 1.897 96 A HA -0.133 4.184 4.320 -0.005 0.000 0.215 96 A C 1.822 179.442 177.584 0.060 0.000 1.181 96 A CA 1.333 53.410 52.037 0.066 0.000 0.620 96 A CB -0.325 18.715 19.000 0.067 0.000 0.821 96 A HN 0.465 nan 8.150 nan 0.000 0.443 97 E N -0.603 119.632 120.200 0.058 0.000 2.118 97 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 97 E C 1.552 178.177 176.600 0.042 0.000 0.992 97 E CA 1.404 57.835 56.400 0.051 0.000 0.804 97 E CB -0.129 29.604 29.700 0.055 0.000 0.741 97 E HN 0.739 nan 8.360 nan 0.000 0.458 98 D N -0.439 119.985 120.400 0.040 0.000 2.213 98 D HA -0.101 4.536 4.640 -0.005 0.000 0.205 98 D C 1.333 177.648 176.300 0.025 0.000 0.961 98 D CA 0.928 54.946 54.000 0.030 0.000 0.853 98 D CB 0.317 41.134 40.800 0.028 0.000 0.967 98 D HN -0.037 nan 8.370 nan 0.000 0.496 99 D N -1.734 118.685 120.400 0.031 0.000 2.480 99 D HA 0.181 4.818 4.640 -0.005 0.000 0.243 99 D C 1.270 177.588 176.300 0.029 0.000 1.120 99 D CA 0.123 54.136 54.000 0.022 0.000 0.835 99 D CB 0.502 41.312 40.800 0.017 0.000 1.204 99 D HN 0.142 nan 8.370 nan 0.000 0.513 100 L N -0.249 121.007 121.223 0.054 0.000 2.664 100 L HA 0.339 4.676 4.340 -0.005 0.000 0.233 100 L C 2.089 179.001 176.870 0.069 0.000 1.113 100 L CA -0.035 54.854 54.840 0.081 0.000 0.896 100 L CB 0.318 42.448 42.059 0.120 0.000 1.163 100 L HN -0.122 nan 8.230 nan 0.000 0.497 101 R N -0.027 120.503 120.500 0.050 0.000 2.090 101 R HA -0.117 4.220 4.340 -0.005 0.000 0.228 101 R C 2.039 178.361 176.300 0.037 0.000 1.110 101 R CA 1.255 57.381 56.100 0.043 0.000 0.973 101 R CB -0.001 30.321 30.300 0.036 0.000 0.869 101 R HN 0.452 nan 8.270 nan 0.000 0.440 102 Q N 0.182 120.000 119.800 0.029 0.000 1.994 102 Q HA -0.152 4.185 4.340 -0.005 0.000 0.198 102 Q C 2.156 178.172 176.000 0.027 0.000 0.976 102 Q CA 1.576 57.392 55.803 0.022 0.000 0.828 102 Q CB -0.123 28.621 28.738 0.011 0.000 0.894 102 Q HN 0.337 nan 8.270 nan 0.000 0.432 103 R N 0.602 121.118 120.500 0.027 0.000 2.127 103 R HA -0.126 4.211 4.340 -0.005 0.000 0.238 103 R C 1.720 178.062 176.300 0.070 0.000 1.134 103 R CA 1.381 57.503 56.100 0.037 0.000 0.975 103 R CB -0.447 29.862 30.300 0.015 0.000 0.865 103 R HN 0.217 nan 8.270 nan 0.000 0.447 104 L N 0.524 121.795 121.223 0.079 0.000 2.558 104 L HA 0.283 4.620 4.340 -0.005 0.000 0.225 104 L C 0.768 177.669 176.870 0.051 0.000 1.128 104 L CA 0.276 55.164 54.840 0.080 0.000 0.868 104 L CB 0.022 42.134 42.059 0.088 0.000 1.006 104 L HN 0.415 nan 8.230 nan 0.000 0.454 105 A N 0.902 123.747 122.820 0.041 0.000 2.734 105 A HA -0.186 4.131 4.320 -0.005 0.000 0.296 105 A C -0.183 177.416 177.584 0.026 0.000 1.474 105 A CA 0.542 52.596 52.037 0.029 0.000 0.735 105 A CB -2.230 16.785 19.000 0.025 0.000 1.062 105 A HN 0.318 nan 8.150 nan 0.000 0.463 106 L N -0.316 120.925 121.223 0.029 0.000 2.341 106 L HA 0.435 4.772 4.340 -0.005 0.000 0.278 106 L C 1.372 178.257 176.870 0.024 0.000 1.005 106 L CA -0.836 54.019 54.840 0.025 0.000 0.818 106 L CB 1.483 43.560 42.059 0.031 0.000 1.259 106 L HN 0.439 nan 8.230 nan 0.000 0.418 107 E N 1.078 121.290 120.200 0.020 0.000 2.170 107 E HA 0.014 4.361 4.350 -0.005 0.000 0.191 107 E C 0.074 176.688 176.600 0.024 0.000 0.981 107 E CA 0.462 56.874 56.400 0.020 0.000 0.830 107 E CB 0.486 30.195 29.700 0.016 0.000 0.775 107 E HN 0.356 nan 8.360 nan 0.000 0.470 108 R N 0.034 120.550 120.500 0.026 0.000 2.836 108 R HA 0.481 4.818 4.340 -0.005 0.000 0.269 108 R C -0.495 175.827 176.300 0.036 0.000 1.010 108 R CA -0.670 55.450 56.100 0.033 0.000 0.930 108 R CB 1.304 31.623 30.300 0.031 0.000 1.218 108 R HN 0.008 nan 8.270 nan 0.000 0.473 109 I N 1.632 122.230 120.570 0.046 0.000 2.354 109 I HA 0.503 4.670 4.170 -0.005 0.000 0.286 109 I C 0.278 176.426 176.117 0.052 0.000 1.007 109 I CA -0.717 60.613 61.300 0.049 0.000 1.167 109 I CB 1.034 39.069 38.000 0.059 0.000 1.320 109 I HN 0.841 nan 8.210 nan 0.000 0.458 110 A N 8.446 131.288 122.820 0.036 0.000 2.289 110 A HA 0.708 5.025 4.320 -0.005 0.000 0.298 110 A C 0.021 177.624 177.584 0.030 0.000 1.208 110 A CA -0.511 51.546 52.037 0.032 0.000 0.845 110 A CB 0.419 19.422 19.000 0.005 0.000 1.125 110 A HN 0.730 nan 8.150 nan 0.000 0.517 111 I N 0.719 121.310 120.570 0.035 0.000 2.577 111 I HA 0.651 4.818 4.170 -0.005 0.000 0.305 111 I C -2.500 173.637 176.117 0.033 0.000 0.986 111 I CA -2.818 58.494 61.300 0.021 0.000 1.189 111 I CB 2.107 40.091 38.000 -0.027 0.000 1.355 111 I HN 0.314 nan 8.210 nan 0.000 0.476 112 P HA 0.185 nan 4.420 nan 0.000 0.280 112 P C -0.953 176.423 177.300 0.126 0.000 1.244 112 P CA -0.323 62.824 63.100 0.079 0.000 0.784 112 P CB 1.624 33.379 31.700 0.092 0.000 0.913 113 L N 5.103 126.375 121.223 0.082 0.000 2.265 113 L HA 0.356 4.693 4.340 -0.005 0.000 0.289 113 L C -0.938 175.989 176.870 0.095 0.000 1.033 113 L CA -0.389 54.508 54.840 0.094 0.000 0.814 113 L CB 0.991 43.088 42.059 0.062 0.000 1.203 113 L HN 0.064 nan 8.230 nan 0.000 0.423 114 V N 6.928 126.929 119.914 0.145 0.000 2.350 114 V HA 0.406 4.523 4.120 -0.005 0.000 0.285 114 V C -0.024 176.110 176.094 0.067 0.000 1.014 114 V CA -0.537 61.813 62.300 0.083 0.000 0.831 114 V CB 1.353 33.202 31.823 0.042 0.000 1.000 114 V HN 0.600 nan 8.190 nan 0.000 0.433 115 L N 5.416 126.652 121.223 0.022 0.000 2.282 115 L HA 0.574 4.911 4.340 -0.005 0.000 0.288 115 L C -0.386 176.460 176.870 -0.039 0.000 1.033 115 L CA -0.757 54.064 54.840 -0.032 0.000 0.807 115 L CB 1.822 43.810 42.059 -0.119 0.000 1.209 115 L HN 0.351 nan 8.230 nan 0.000 0.423 116 V N 5.412 125.302 119.914 -0.040 0.000 2.383 116 V HA 0.429 4.546 4.120 -0.005 0.000 0.275 116 V C 0.137 176.205 176.094 -0.043 0.000 1.036 116 V CA -0.312 61.971 62.300 -0.028 0.000 0.889 116 V CB 1.289 33.096 31.823 -0.026 0.000 0.985 116 V HN 0.514 nan 8.190 nan 0.000 0.459 117 L N 4.175 125.374 121.223 -0.040 0.000 2.333 117 L HA 0.676 5.013 4.340 -0.005 0.000 0.263 117 L C -0.046 176.784 176.870 -0.068 0.000 1.014 117 L CA -0.863 53.930 54.840 -0.079 0.000 0.820 117 L CB 1.992 43.975 42.059 -0.127 0.000 1.352 117 L HN 0.695 nan 8.230 nan 0.000 0.421 118 D N -0.646 119.675 120.400 -0.132 0.000 2.496 118 D HA 0.040 4.677 4.640 -0.005 0.000 0.283 118 D C 0.647 176.641 176.300 -0.511 0.000 1.214 118 D CA -0.345 53.479 54.000 -0.293 0.000 1.089 118 D CB 0.498 41.176 40.800 -0.203 0.000 1.141 118 D HN 0.651 nan 8.370 nan 0.000 0.580 119 E N -1.393 118.494 120.200 -0.521 0.000 2.216 119 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 119 E C 1.469 177.754 176.600 -0.525 0.000 0.988 119 E CA 1.116 57.182 56.400 -0.558 0.000 0.834 119 E CB -0.064 29.396 29.700 -0.399 0.000 0.772 119 E HN 0.580 nan 8.360 nan 0.000 0.479 120 E N 0.019 120.037 120.200 -0.304 0.000 2.403 120 E HA 0.074 4.421 4.350 -0.005 0.000 0.188 120 E C 0.160 176.797 176.600 0.061 0.000 1.056 120 E CA 0.035 56.380 56.400 -0.091 0.000 0.892 120 E CB -1.317 28.365 29.700 -0.031 0.000 1.049 120 E HN 0.437 nan 8.360 nan 0.000 0.465 121 F N 0.258 120.169 119.950 -0.066 0.000 3.027 121 F HA -0.225 4.302 4.527 0.001 0.000 0.276 121 F C 0.264 176.095 175.800 0.051 0.000 0.967 121 F CA 0.479 58.466 58.000 -0.022 0.000 0.929 121 F CB -2.116 36.905 39.000 0.035 0.000 0.873 121 F HN 0.294 nan 8.300 nan 0.000 0.787 122 N N 1.280 120.038 118.700 0.097 0.000 2.479 122 N HA 0.415 5.152 4.740 -0.005 0.000 0.285 122 N C -0.299 175.238 175.510 0.045 0.000 1.075 122 N CA -0.744 52.365 53.050 0.098 0.000 0.967 122 N CB 1.626 40.143 38.487 0.050 0.000 1.137 122 N HN 0.176 nan 8.380 nan 0.000 0.472 123 L N 2.857 124.114 121.223 0.057 0.000 2.369 123 L HA 0.162 4.499 4.340 -0.005 0.000 0.279 123 L C 0.849 177.721 176.870 0.004 0.000 1.108 123 L CA 0.274 55.097 54.840 -0.029 0.000 0.852 123 L CB 0.053 42.099 42.059 -0.021 0.000 1.169 123 L HN 0.541 nan 8.230 nan 0.000 0.452 124 L N 4.848 126.067 121.223 -0.006 0.000 2.307 124 L HA 0.441 4.778 4.340 -0.005 0.000 0.211 124 L C 1.085 177.957 176.870 0.003 0.000 1.099 124 L CA 0.489 55.336 54.840 0.011 0.000 0.816 124 L CB -0.532 41.542 42.059 0.025 0.000 0.952 124 L HN 0.855 nan 8.230 nan 0.000 0.455 125 G N 0.484 109.280 108.800 -0.006 0.000 2.343 125 G HA2 0.277 4.234 3.960 -0.005 0.000 0.289 125 G HA3 0.277 4.234 3.960 -0.005 0.000 0.289 125 G C -1.699 173.206 174.900 0.008 0.000 1.295 125 G CA -0.816 44.286 45.100 0.003 0.000 0.869 125 G HN 0.129 nan 8.290 nan 0.000 0.522 126 R N -1.442 119.075 120.500 0.029 0.000 2.739 126 R HA 0.754 5.091 4.340 -0.005 0.000 0.271 126 R C -1.963 174.403 176.300 0.111 0.000 1.010 126 R CA -1.066 55.069 56.100 0.060 0.000 0.897 126 R CB 1.874 32.198 30.300 0.040 0.000 1.236 126 R HN 0.947 nan 8.270 nan 0.000 0.466 127 F N 1.761 121.694 119.950 -0.028 0.000 2.482 127 F HA 0.607 5.131 4.527 -0.005 0.000 0.331 127 F C -1.434 174.349 175.800 -0.028 0.000 1.115 127 F CA -0.784 57.199 58.000 -0.030 0.000 0.955 127 F CB 2.016 40.999 39.000 -0.028 0.000 1.136 127 F HN 0.229 nan 8.300 nan 0.000 0.452 128 V N 6.714 126.378 119.914 -0.417 0.000 2.447 128 V HA 0.288 4.405 4.120 -0.005 0.000 0.292 128 V C 0.399 176.254 176.094 -0.400 0.000 1.021 128 V CA -0.180 61.972 62.300 -0.247 0.000 0.850 128 V CB 0.771 32.507 31.823 -0.145 0.000 1.005 128 V HN 1.079 nan 8.190 nan 0.000 0.426 129 E N 3.369 123.452 120.200 -0.196 0.000 4.540 129 E HA -0.281 4.066 4.350 -0.005 0.000 0.175 129 E C 0.503 176.995 176.600 -0.179 0.000 1.236 129 E CA 2.082 58.411 56.400 -0.118 0.000 2.396 129 E CB -0.241 29.387 29.700 -0.121 0.000 1.797 129 E HN 0.756 nan 8.360 nan 0.000 0.437 130 R N 0.005 120.199 120.500 -0.509 0.000 2.799 130 R HA 0.478 4.815 4.340 -0.005 0.000 0.270 130 R C -2.789 173.102 176.300 -0.682 0.000 1.010 130 R CA -1.790 54.007 56.100 -0.505 0.000 0.916 130 R CB 1.763 31.708 30.300 -0.592 0.000 1.228 130 R HN -0.054 nan 8.270 nan 0.000 0.469 131 P HA -0.022 nan 4.420 nan 0.000 0.269 131 P C -0.150 177.005 177.300 -0.242 0.000 1.209 131 P CA -0.015 63.035 63.100 -0.083 0.000 0.776 131 P CB 0.805 32.571 31.700 0.109 0.000 0.876 132 Q N 3.189 122.898 119.800 -0.151 0.000 2.170 132 Q HA -0.172 4.165 4.340 -0.005 0.000 0.203 132 Q C 1.904 177.804 176.000 -0.165 0.000 0.976 132 Q CA 2.233 57.943 55.803 -0.155 0.000 0.858 132 Q CB -1.053 27.637 28.738 -0.081 0.000 0.907 132 Q HN 0.537 nan 8.270 nan 0.000 0.433 133 A N -1.054 121.661 122.820 -0.175 0.000 2.067 133 A HA -0.054 4.263 4.320 -0.005 0.000 0.219 133 A C 2.090 179.472 177.584 -0.337 0.000 1.158 133 A CA 1.307 53.208 52.037 -0.226 0.000 0.661 133 A CB -0.278 18.551 19.000 -0.286 0.000 0.801 133 A HN 0.261 nan 8.150 nan 0.000 0.452 134 V N -0.274 119.369 119.914 -0.452 0.000 2.446 134 V HA -0.120 3.997 4.120 -0.005 0.000 0.244 134 V C 2.380 178.262 176.094 -0.353 0.000 1.039 134 V CA 1.393 63.379 62.300 -0.524 0.000 1.045 134 V CB -0.569 30.807 31.823 -0.746 0.000 0.681 134 V HN 0.559 nan 8.190 nan 0.000 0.459 135 L N 0.004 121.039 121.223 -0.313 0.000 2.275 135 L HA -0.117 4.220 4.340 -0.005 0.000 0.215 135 L C 1.712 178.489 176.870 -0.155 0.000 1.119 135 L CA 1.081 55.783 54.840 -0.230 0.000 0.790 135 L CB -0.469 41.453 42.059 -0.227 0.000 0.919 135 L HN 0.353 nan 8.230 nan 0.000 0.443 136 D N -0.134 120.179 120.400 -0.145 0.000 2.340 136 D HA 0.076 4.713 4.640 -0.005 0.000 0.220 136 D C 1.043 177.300 176.300 -0.071 0.000 1.039 136 D CA 0.342 54.286 54.000 -0.093 0.000 0.866 136 D CB 0.228 40.981 40.800 -0.078 0.000 0.913 136 D HN 0.246 nan 8.370 nan 0.000 0.523 137 G N -0.757 107.989 108.800 -0.090 0.000 2.642 137 G HA2 0.572 4.529 3.960 -0.005 0.000 0.291 137 G HA3 0.572 4.529 3.960 -0.005 0.000 0.291 137 G C 0.360 175.259 174.900 -0.003 0.000 1.345 137 G CA -0.242 44.833 45.100 -0.041 0.000 1.043 137 G HN 0.161 nan 8.290 nan 0.000 0.528 138 G N -2.061 106.777 108.800 0.063 0.000 3.122 138 G HA2 0.357 4.314 3.960 -0.005 0.000 0.180 138 G HA3 0.357 4.314 3.960 -0.005 0.000 0.180 138 G C 0.402 175.403 174.900 0.168 0.000 1.279 138 G CA -0.338 44.835 45.100 0.121 0.000 0.987 138 G HN 0.576 nan 8.290 nan 0.000 0.589 139 W N -0.238 121.111 121.300 0.080 0.000 2.325 139 W HA -0.123 4.535 4.660 -0.004 0.000 0.299 139 W C 2.016 178.610 176.519 0.125 0.000 1.215 139 W CA 1.795 59.192 57.345 0.086 0.000 1.244 139 W CB -0.192 29.317 29.460 0.082 0.000 1.140 139 W HN 0.305 nan 8.180 nan 0.000 0.523 140 F N 1.096 121.131 119.950 0.142 0.000 2.128 140 F HA -0.188 4.336 4.527 -0.005 0.000 0.295 140 F C 2.239 177.991 175.800 -0.080 0.000 1.100 140 F CA 2.380 60.404 58.000 0.040 0.000 1.260 140 F CB -0.549 38.549 39.000 0.165 0.000 1.009 140 F HN -0.231 nan 8.300 nan 0.000 0.476 141 D N 0.757 121.287 120.400 0.217 0.000 2.097 141 D HA -0.162 4.475 4.640 -0.005 0.000 0.197 141 D C 2.416 178.676 176.300 -0.067 0.000 0.984 141 D CA 1.821 55.892 54.000 0.118 0.000 0.826 141 D CB -0.339 40.487 40.800 0.044 0.000 0.973 141 D HN 0.369 nan 8.370 nan 0.000 0.460 142 I N 1.284 121.765 120.570 -0.148 0.000 2.264 142 I HA -0.244 3.923 4.170 -0.005 0.000 0.248 142 I C 2.430 178.454 176.117 -0.154 0.000 1.111 142 I CA 1.031 62.246 61.300 -0.141 0.000 1.382 142 I CB -0.393 37.505 38.000 -0.170 0.000 1.060 142 I HN -0.041 nan 8.210 nan 0.000 0.418 143 T N 0.656 114.939 114.554 -0.452 0.000 2.737 143 T HA -0.098 4.249 4.350 -0.005 0.000 0.265 143 T C 2.121 176.636 174.700 -0.309 0.000 1.038 143 T CA 1.387 63.159 62.100 -0.547 0.000 1.144 143 T CB -0.312 67.921 68.868 -1.059 0.000 0.866 143 T HN 0.474 nan 8.240 nan 0.000 0.434 144 A N 0.796 123.440 122.820 -0.293 0.000 1.940 144 A HA -0.129 4.188 4.320 -0.005 0.000 0.219 144 A C 2.084 179.717 177.584 0.081 0.000 1.176 144 A CA 1.784 53.743 52.037 -0.130 0.000 0.631 144 A CB -1.075 17.850 19.000 -0.124 0.000 0.814 144 A HN 0.635 nan 8.150 nan 0.000 0.446 145 Y N 0.089 120.449 120.300 0.101 0.000 2.128 145 Y HA -0.192 4.355 4.550 -0.005 0.000 0.284 145 Y C 1.807 177.715 175.900 0.012 0.000 1.154 145 Y CA 1.854 60.023 58.100 0.116 0.000 1.149 145 Y CB -0.398 38.033 38.460 -0.048 0.000 0.976 145 Y HN 0.178 nan 8.280 nan 0.000 0.505 146 L N -0.372 120.738 121.223 -0.189 0.000 2.265 146 L HA -0.137 4.200 4.340 -0.005 0.000 0.215 146 L C 2.707 179.532 176.870 -0.074 0.000 1.117 146 L CA 2.004 56.696 54.840 -0.246 0.000 0.782 146 L CB -1.878 40.133 42.059 -0.080 0.000 0.914 146 L HN 0.622 nan 8.230 nan 0.000 0.441 147 W N -1.566 119.709 121.300 -0.042 0.000 3.139 147 W HA 0.480 5.137 4.660 -0.005 0.000 0.260 147 W C 1.692 178.284 176.519 0.122 0.000 1.312 147 W CA 0.315 57.676 57.345 0.027 0.000 1.606 147 W CB -0.778 28.658 29.460 -0.040 0.000 1.118 147 W HN 0.416 nan 8.180 nan 0.000 0.675 148 G N -1.015 107.844 108.800 0.099 0.000 2.130 148 G HA2 0.037 3.994 3.960 -0.005 0.000 0.216 148 G HA3 0.037 3.994 3.960 -0.005 0.000 0.216 148 G C 0.950 175.887 174.900 0.063 0.000 0.999 148 G CA 0.313 45.499 45.100 0.143 0.000 0.686 148 G HN 1.588 nan 8.290 nan 0.000 0.515 149 G N -1.120 107.700 108.800 0.032 0.000 3.141 149 G HA2 0.382 4.339 3.960 -0.005 0.000 0.218 149 G HA3 0.382 4.339 3.960 -0.005 0.000 0.218 149 G C 0.660 175.478 174.900 -0.137 0.000 1.170 149 G CA 0.497 45.565 45.100 -0.054 0.000 0.769 149 G HN 0.599 nan 8.290 nan 0.000 0.546 150 H N -0.194 118.974 119.070 0.163 0.000 2.767 150 H HA 0.242 4.795 4.556 -0.006 0.000 0.260 150 H C 1.769 177.257 175.328 0.266 0.000 1.172 150 H CA -0.344 55.901 56.048 0.329 0.000 1.048 150 H CB 0.578 30.521 29.762 0.303 0.000 1.697 150 H HN 0.220 nan 8.280 nan 0.000 0.606 151 L N 1.192 122.521 121.223 0.177 0.000 2.079 151 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 151 L C 2.676 179.571 176.870 0.042 0.000 1.081 151 L CA 1.522 56.402 54.840 0.067 0.000 0.752 151 L CB -0.100 41.944 42.059 -0.025 0.000 0.896 151 L HN 0.312 nan 8.230 nan 0.000 0.433 152 E N -0.335 119.865 120.200 0.001 0.000 2.204 152 E HA -0.253 4.094 4.350 -0.005 0.000 0.195 152 E C 1.722 178.265 176.600 -0.095 0.000 0.990 152 E CA 1.574 57.920 56.400 -0.089 0.000 0.821 152 E CB -0.639 28.953 29.700 -0.180 0.000 0.750 152 E HN 0.584 nan 8.360 nan 0.000 0.477 153 H N 1.197 120.331 119.070 0.107 0.000 2.462 153 H HA 0.187 4.740 4.556 -0.005 0.000 0.292 153 H C 2.147 177.555 175.328 0.133 0.000 1.049 153 H CA 1.517 57.646 56.048 0.134 0.000 1.334 153 H CB 0.008 29.892 29.762 0.203 0.000 1.404 153 H HN 0.381 nan 8.280 nan 0.000 0.544 154 A N 0.881 123.827 122.820 0.211 0.000 1.898 154 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 154 A C 2.256 179.784 177.584 -0.093 0.000 1.181 154 A CA 1.294 53.359 52.037 0.046 0.000 0.620 154 A CB -0.563 18.369 19.000 -0.113 0.000 0.819 154 A HN 0.333 nan 8.150 nan 0.000 0.442 155 I N -0.341 120.195 120.570 -0.058 0.000 2.142 155 I HA -0.199 3.968 4.170 -0.005 0.000 0.240 155 I C 2.776 178.868 176.117 -0.042 0.000 1.078 155 I CA 1.266 62.526 61.300 -0.066 0.000 1.343 155 I CB -1.056 36.924 38.000 -0.033 0.000 1.046 155 I HN 0.387 nan 8.210 nan 0.000 0.405 156 G N 0.791 109.582 108.800 -0.016 0.000 2.446 156 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.217 156 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.217 156 G C 1.200 176.114 174.900 0.024 0.000 1.168 156 G CA 1.218 46.314 45.100 -0.006 0.000 0.771 156 G HN 0.296 nan 8.290 nan 0.000 0.551 157 D N -0.100 120.350 120.400 0.082 0.000 2.123 157 D HA -0.095 4.542 4.640 -0.005 0.000 0.196 157 D C 2.715 179.052 176.300 0.061 0.000 0.992 157 D CA 0.750 54.822 54.000 0.119 0.000 0.833 157 D CB -0.391 40.581 40.800 0.287 0.000 0.954 157 D HN 0.205 nan 8.370 nan 0.000 0.455 158 V N 0.514 120.427 119.914 -0.000 0.000 2.379 158 V HA -0.164 3.953 4.120 -0.005 0.000 0.245 158 V C 2.530 178.567 176.094 -0.095 0.000 1.044 158 V CA 0.972 63.236 62.300 -0.060 0.000 1.036 158 V CB -0.354 31.391 31.823 -0.129 0.000 0.664 158 V HN 0.234 nan 8.190 nan 0.000 0.453 159 L N 0.094 121.260 121.223 -0.095 0.000 2.042 159 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 159 L C 2.758 179.567 176.870 -0.103 0.000 1.076 159 L CA 1.619 56.387 54.840 -0.121 0.000 0.749 159 L CB -0.869 41.136 42.059 -0.089 0.000 0.893 159 L HN 0.385 nan 8.230 nan 0.000 0.432 160 A N 0.425 123.212 122.820 -0.054 0.000 1.908 160 A HA -0.216 4.101 4.320 -0.005 0.000 0.218 160 A C 2.174 179.731 177.584 -0.046 0.000 1.181 160 A CA 1.755 53.771 52.037 -0.036 0.000 0.627 160 A CB -0.657 18.342 19.000 -0.002 0.000 0.818 160 A HN 0.376 nan 8.150 nan 0.000 0.445 161 I N -0.488 120.052 120.570 -0.050 0.000 2.202 161 I HA -0.230 3.937 4.170 -0.005 0.000 0.242 161 I C 2.290 178.351 176.117 -0.094 0.000 1.091 161 I CA 1.190 62.459 61.300 -0.051 0.000 1.368 161 I CB -0.305 37.676 38.000 -0.032 0.000 1.058 161 I HN 0.294 nan 8.210 nan 0.000 0.410 162 I N 0.624 121.083 120.570 -0.185 0.000 2.163 162 I HA -0.303 3.864 4.170 -0.005 0.000 0.243 162 I C 2.452 178.453 176.117 -0.194 0.000 1.085 162 I CA 1.654 62.758 61.300 -0.327 0.000 1.347 162 I CB -0.417 37.198 38.000 -0.641 0.000 1.044 162 I HN 0.250 nan 8.210 nan 0.000 0.408 163 E N 0.668 120.782 120.200 -0.143 0.000 2.077 163 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 163 E C 2.234 178.808 176.600 -0.044 0.000 0.989 163 E CA 1.169 57.521 56.400 -0.080 0.000 0.800 163 E CB -0.376 29.285 29.700 -0.064 0.000 0.746 163 E HN 0.580 nan 8.360 nan 0.000 0.452 164 G N 0.598 109.375 108.800 -0.040 0.000 2.586 164 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.215 164 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.215 164 G C 0.386 175.281 174.900 -0.009 0.000 1.128 164 G CA 0.630 45.718 45.100 -0.020 0.000 0.774 164 G HN 0.297 nan 8.290 nan 0.000 0.543 165 A N -1.097 121.719 122.820 -0.007 0.000 2.299 165 A HA 0.987 5.304 4.320 -0.005 0.000 0.332 165 A C 0.012 177.613 177.584 0.028 0.000 1.131 165 A CA 0.177 52.224 52.037 0.016 0.000 0.844 165 A CB 1.646 20.666 19.000 0.035 0.000 1.251 165 A HN 1.471 nan 8.150 nan 0.000 0.486 166 A N 0.000 122.839 122.820 0.032 0.000 2.254 166 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 166 A CA 0.000 52.054 52.037 0.028 0.000 0.836 166 A CB 0.000 19.011 19.000 0.018 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486