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 2qdl_1_B DATA FIRST_RESID 10 DATA SEQUENCE MPKKIVVFSL AEELYGLDIF DVHEVVKDVS ITKIPETPEF IEGIINLRGK DATA SEQUENCE IIPVIDLKKR FGIGKRGKSK DSRIIIVEIL GQKAGLIVDA VHEVIPIDEN DATA SEQUENCE SIEPPPPVTT IDTAFVEGIA KTDDKMIIII KLHFLFEVNG KEMLLN 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.296 176.300 -0.006 0.000 1.140 10 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 10 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 11 P HA 0.574 nan 4.420 nan 0.000 0.272 11 P C -0.822 176.482 177.300 0.007 0.000 1.240 11 P CA -0.193 62.909 63.100 0.003 0.000 0.791 11 P CB 0.711 32.414 31.700 0.007 0.000 0.978 12 K N 1.344 121.750 120.400 0.010 0.000 2.249 12 K HA 0.229 4.550 4.320 0.002 0.000 0.280 12 K C 0.127 176.747 176.600 0.033 0.000 1.033 12 K CA -0.136 56.164 56.287 0.021 0.000 0.946 12 K CB 0.673 33.188 32.500 0.024 0.000 1.005 12 K HN 0.378 nan 8.250 nan 0.000 0.469 13 K N 3.183 123.611 120.400 0.047 0.000 2.268 13 K HA 0.314 4.635 4.320 0.002 0.000 0.276 13 K C -0.266 176.378 176.600 0.073 0.000 1.080 13 K CA -0.459 55.860 56.287 0.054 0.000 0.910 13 K CB 0.670 33.202 32.500 0.053 0.000 1.163 13 K HN 0.280 nan 8.250 nan 0.000 0.465 14 I N 3.945 124.558 120.570 0.072 0.000 2.321 14 I HA 0.142 4.313 4.170 0.002 0.000 0.291 14 I C 0.192 176.375 176.117 0.110 0.000 0.998 14 I CA -0.944 60.411 61.300 0.092 0.000 1.227 14 I CB 1.354 39.397 38.000 0.072 0.000 1.368 14 I HN 0.224 nan 8.210 nan 0.000 0.466 15 V N 7.624 127.627 119.914 0.149 0.000 2.427 15 V HA 0.152 4.273 4.120 0.002 0.000 0.268 15 V C 0.476 176.726 176.094 0.261 0.000 1.046 15 V CA -0.462 61.950 62.300 0.186 0.000 0.970 15 V CB 1.148 33.083 31.823 0.186 0.000 1.001 15 V HN 0.404 nan 8.190 nan 0.000 0.476 16 V N 7.185 127.231 119.914 0.220 0.000 2.509 16 V HA 0.611 4.732 4.120 0.002 0.000 0.284 16 V C -0.202 176.099 176.094 0.346 0.000 1.047 16 V CA -0.269 62.150 62.300 0.198 0.000 0.952 16 V CB 0.999 32.909 31.823 0.145 0.000 0.988 16 V HN 0.808 nan 8.190 nan 0.000 0.469 17 F N 1.771 121.861 119.950 0.234 0.000 2.645 17 F HA 0.866 5.394 4.527 0.001 0.000 0.310 17 F C -0.245 175.756 175.800 0.336 0.000 1.102 17 F CA -0.941 57.178 58.000 0.198 0.000 0.952 17 F CB 1.636 40.685 39.000 0.081 0.000 1.326 17 F HN 0.410 nan 8.300 nan 0.000 0.456 18 S N 1.836 117.808 115.700 0.454 0.000 2.537 18 S HA 0.877 5.348 4.470 0.002 0.000 0.301 18 S C -1.282 173.529 174.600 0.352 0.000 1.092 18 S CA -0.789 57.652 58.200 0.403 0.000 1.048 18 S CB 1.752 65.222 63.200 0.451 0.000 1.053 18 S HN 0.809 nan 8.310 nan 0.000 0.501 19 L N 2.403 123.822 121.223 0.326 0.000 2.404 19 L HA 0.681 5.022 4.340 0.002 0.000 0.272 19 L C 0.771 177.768 176.870 0.211 0.000 0.980 19 L CA -0.356 54.597 54.840 0.189 0.000 0.836 19 L CB 0.982 43.048 42.059 0.012 0.000 1.238 19 L HN 1.198 nan 8.230 nan 0.000 0.408 20 A N 3.098 126.003 122.820 0.142 0.000 5.295 20 A HA -0.248 4.074 4.320 0.002 0.000 0.313 20 A C 1.022 178.686 177.584 0.132 0.000 1.912 20 A CA 1.386 53.495 52.037 0.120 0.000 0.714 20 A CB -0.828 18.239 19.000 0.112 0.000 1.319 20 A HN 0.735 nan 8.150 nan 0.000 0.375 21 E N 2.058 122.329 120.200 0.119 0.000 2.496 21 E HA 0.348 4.699 4.350 0.002 0.000 0.200 21 E C -0.217 176.424 176.600 0.069 0.000 1.016 21 E CA 0.419 56.869 56.400 0.083 0.000 0.962 21 E CB 0.301 30.032 29.700 0.052 0.000 1.071 21 E HN 0.613 nan 8.360 nan 0.000 0.457 22 E N 0.095 120.370 120.200 0.125 0.000 2.288 22 E HA 0.455 4.806 4.350 0.002 0.000 0.268 22 E C -0.513 176.100 176.600 0.022 0.000 0.885 22 E CA -0.696 55.722 56.400 0.030 0.000 0.767 22 E CB 2.266 31.971 29.700 0.009 0.000 1.220 22 E HN -0.033 nan 8.360 nan 0.000 0.427 23 L N 2.491 123.598 121.223 -0.192 0.000 2.334 23 L HA 0.498 4.840 4.340 0.002 0.000 0.277 23 L C -0.887 175.675 176.870 -0.513 0.000 1.075 23 L CA -0.493 54.230 54.840 -0.195 0.000 0.804 23 L CB 0.277 42.239 42.059 -0.161 0.000 1.174 23 L HN 0.512 nan 8.230 nan 0.000 0.438 24 Y N 0.144 120.176 120.300 -0.447 0.000 2.615 24 Y HA 0.766 5.317 4.550 0.002 0.000 0.341 24 Y C 0.405 175.835 175.900 -0.785 0.000 1.089 24 Y CA -0.809 56.908 58.100 -0.638 0.000 1.049 24 Y CB 2.488 40.414 38.460 -0.890 0.000 1.296 24 Y HN 0.547 nan 8.280 nan 0.000 0.470 25 G N 0.977 109.637 108.800 -0.233 0.000 2.690 25 G HA2 0.737 4.699 3.960 0.002 0.000 0.293 25 G HA3 0.737 4.699 3.960 0.002 0.000 0.293 25 G C -2.273 172.807 174.900 0.300 0.000 1.399 25 G CA -0.809 44.314 45.100 0.038 0.000 0.890 25 G HN 0.503 nan 8.290 nan 0.000 0.485 26 L N 0.521 121.955 121.223 0.351 0.000 2.388 26 L HA 0.407 4.748 4.340 0.002 0.000 0.264 26 L C -0.620 176.370 176.870 0.201 0.000 0.998 26 L CA -1.073 53.938 54.840 0.285 0.000 0.817 26 L CB 2.492 44.731 42.059 0.299 0.000 1.338 26 L HN 0.487 nan 8.230 nan 0.000 0.414 27 D N 1.916 122.422 120.400 0.177 0.000 2.450 27 D HA -0.007 4.635 4.640 0.002 0.000 0.247 27 D C 1.072 177.473 176.300 0.168 0.000 1.162 27 D CA 0.404 54.505 54.000 0.168 0.000 0.879 27 D CB 1.268 42.182 40.800 0.191 0.000 1.163 27 D HN 0.527 nan 8.370 nan 0.000 0.472 28 I N 4.516 125.170 120.570 0.140 0.000 2.315 28 I HA -0.299 3.872 4.170 0.002 0.000 0.251 28 I C 1.902 178.071 176.117 0.087 0.000 1.125 28 I CA 0.852 62.213 61.300 0.101 0.000 1.392 28 I CB -0.106 37.941 38.000 0.078 0.000 1.065 28 I HN 0.462 nan 8.210 nan 0.000 0.424 29 F N 1.621 121.570 119.950 -0.001 0.000 2.236 29 F HA -0.297 4.231 4.527 0.001 0.000 0.302 29 F C 1.811 177.602 175.800 -0.015 0.000 1.073 29 F CA 1.887 59.875 58.000 -0.020 0.000 1.336 29 F CB -0.251 38.749 39.000 -0.001 0.000 1.040 29 F HN 0.192 nan 8.300 nan 0.000 0.507 30 D N -0.412 119.963 120.400 -0.043 0.000 2.379 30 D HA 0.122 4.764 4.640 0.002 0.000 0.208 30 D C 0.068 176.390 176.300 0.037 0.000 1.065 30 D CA 0.352 54.322 54.000 -0.051 0.000 0.848 30 D CB 0.513 41.370 40.800 0.095 0.000 0.949 30 D HN -0.004 nan 8.370 nan 0.000 0.509 31 V N 1.567 121.473 119.914 -0.012 0.000 2.406 31 V HA 0.094 4.215 4.120 0.002 0.000 0.272 31 V C 0.718 176.766 176.094 -0.075 0.000 1.043 31 V CA -0.193 62.120 62.300 0.021 0.000 0.915 31 V CB 1.435 33.269 31.823 0.019 0.000 0.988 31 V HN 0.035 nan 8.190 nan 0.000 0.466 32 H N 2.107 121.131 119.070 -0.077 0.000 2.476 32 H HA 0.360 4.917 4.556 0.002 0.000 0.292 32 H C 0.689 175.985 175.328 -0.054 0.000 1.019 32 H CA 0.709 56.711 56.048 -0.076 0.000 1.330 32 H CB 0.696 30.407 29.762 -0.086 0.000 1.451 32 H HN 0.710 nan 8.280 nan 0.000 0.535 33 E N -0.234 120.003 120.200 0.061 0.000 2.388 33 E HA 0.405 4.757 4.350 0.002 0.000 0.280 33 E C -1.831 174.766 176.600 -0.005 0.000 1.019 33 E CA -0.582 55.829 56.400 0.018 0.000 0.806 33 E CB 1.929 31.641 29.700 0.020 0.000 1.246 33 E HN -0.135 nan 8.360 nan 0.000 0.443 34 V N 3.129 123.034 119.914 -0.015 0.000 2.448 34 V HA 0.522 4.643 4.120 0.002 0.000 0.295 34 V C -0.190 175.887 176.094 -0.027 0.000 1.025 34 V CA -0.640 61.642 62.300 -0.030 0.000 0.859 34 V CB 1.276 33.081 31.823 -0.029 0.000 0.988 34 V HN 0.506 nan 8.190 nan 0.000 0.431 35 V N 2.929 122.822 119.914 -0.035 0.000 2.864 35 V HA 0.878 4.999 4.120 0.002 0.000 0.314 35 V C -0.626 175.448 176.094 -0.034 0.000 1.073 35 V CA -0.807 61.475 62.300 -0.030 0.000 0.956 35 V CB 1.870 33.676 31.823 -0.028 0.000 1.023 35 V HN 0.980 nan 8.190 nan 0.000 0.435 36 K N 0.504 120.888 120.400 -0.027 0.000 2.433 36 K HA 0.584 4.905 4.320 0.002 0.000 0.252 36 K C -0.594 175.992 176.600 -0.022 0.000 1.015 36 K CA -0.153 56.118 56.287 -0.026 0.000 0.860 36 K CB 1.487 33.974 32.500 -0.023 0.000 1.359 36 K HN 0.972 nan 8.250 nan 0.000 0.452 37 D N -0.650 119.738 120.400 -0.020 0.000 2.813 37 D HA -0.180 4.461 4.640 0.002 0.000 0.218 37 D C -0.808 175.481 176.300 -0.018 0.000 1.240 37 D CA 0.581 54.571 54.000 -0.018 0.000 0.644 37 D CB -1.513 39.279 40.800 -0.014 0.000 0.966 37 D HN 0.268 nan 8.370 nan 0.000 0.398 38 V N -0.230 119.671 119.914 -0.020 0.000 2.513 38 V HA 0.473 4.594 4.120 0.002 0.000 0.299 38 V C 0.674 176.756 176.094 -0.020 0.000 1.035 38 V CA -0.996 61.292 62.300 -0.020 0.000 0.889 38 V CB 2.085 33.895 31.823 -0.022 0.000 0.988 38 V HN 0.327 nan 8.190 nan 0.000 0.440 39 S N 4.474 120.164 115.700 -0.018 0.000 2.489 39 S HA 0.538 5.009 4.470 0.002 0.000 0.277 39 S C -0.097 174.491 174.600 -0.020 0.000 1.230 39 S CA -0.274 57.915 58.200 -0.018 0.000 1.053 39 S CB 0.329 63.519 63.200 -0.016 0.000 0.955 39 S HN 0.489 nan 8.310 nan 0.000 0.488 40 I N 3.142 123.699 120.570 -0.021 0.000 2.441 40 I HA 0.128 4.299 4.170 0.002 0.000 0.287 40 I C 0.419 176.524 176.117 -0.021 0.000 1.049 40 I CA -0.131 61.157 61.300 -0.022 0.000 1.381 40 I CB 0.901 38.886 38.000 -0.025 0.000 1.409 40 I HN 0.429 nan 8.210 nan 0.000 0.523 41 T N 6.553 121.096 114.554 -0.020 0.000 2.727 41 T HA 0.210 4.561 4.350 0.002 0.000 0.298 41 T C 0.093 174.780 174.700 -0.022 0.000 0.942 41 T CA -0.772 61.316 62.100 -0.020 0.000 0.997 41 T CB 0.245 69.102 68.868 -0.018 0.000 0.917 41 T HN 0.412 nan 8.240 nan 0.000 0.487 42 K N 3.031 123.416 120.400 -0.025 0.000 2.448 42 K HA 0.224 4.545 4.320 0.002 0.000 0.278 42 K C -0.151 176.431 176.600 -0.029 0.000 1.009 42 K CA -0.225 56.044 56.287 -0.030 0.000 0.995 42 K CB 0.423 32.904 32.500 -0.031 0.000 0.917 42 K HN 0.404 nan 8.250 nan 0.000 0.481 43 I N 4.744 125.294 120.570 -0.035 0.000 2.433 43 I HA 0.275 4.446 4.170 0.002 0.000 0.292 43 I C -2.117 173.978 176.117 -0.038 0.000 1.001 43 I CA -3.071 58.210 61.300 -0.031 0.000 1.119 43 I CB 1.016 39.000 38.000 -0.027 0.000 1.289 43 I HN 0.353 nan 8.210 nan 0.000 0.438 44 P HA 0.133 nan 4.420 nan 0.000 0.269 44 P C -0.028 177.251 177.300 -0.036 0.000 1.215 44 P CA 0.182 63.263 63.100 -0.031 0.000 0.780 44 P CB 0.403 32.089 31.700 -0.023 0.000 0.898 45 E N -2.131 118.046 120.200 -0.039 0.000 2.694 45 E HA -0.136 4.215 4.350 0.002 0.000 0.272 45 E C -0.140 176.428 176.600 -0.054 0.000 1.040 45 E CA 1.091 57.468 56.400 -0.038 0.000 0.809 45 E CB -2.478 27.207 29.700 -0.024 0.000 1.389 45 E HN 0.709 nan 8.360 nan 0.000 0.413 46 T N -2.367 112.137 114.554 -0.082 0.000 2.918 46 T HA 0.667 5.018 4.350 0.002 0.000 0.286 46 T C -2.360 172.225 174.700 -0.192 0.000 1.026 46 T CA -1.938 60.081 62.100 -0.135 0.000 1.031 46 T CB 2.442 71.223 68.868 -0.146 0.000 1.046 46 T HN -0.267 nan 8.240 nan 0.000 0.479 47 P HA 0.193 nan 4.420 nan 0.000 0.269 47 P C 0.892 177.950 177.300 -0.402 0.000 1.217 47 P CA -0.273 62.594 63.100 -0.389 0.000 0.783 47 P CB 0.473 31.718 31.700 -0.758 0.000 0.898 48 E N 0.276 120.350 120.200 -0.211 0.000 2.130 48 E HA -0.204 4.147 4.350 0.002 0.000 0.196 48 E C 1.562 178.084 176.600 -0.130 0.000 0.998 48 E CA 1.221 57.550 56.400 -0.118 0.000 0.806 48 E CB -0.367 29.324 29.700 -0.015 0.000 0.738 48 E HN 0.623 nan 8.360 nan 0.000 0.459 49 F N 0.044 119.941 119.950 -0.088 0.000 2.407 49 F HA 0.049 4.577 4.527 0.002 0.000 0.299 49 F C 0.923 176.620 175.800 -0.172 0.000 1.097 49 F CA 0.117 58.030 58.000 -0.145 0.000 1.422 49 F CB 0.002 38.894 39.000 -0.181 0.000 1.067 49 F HN -0.221 nan 8.300 nan 0.000 0.539 50 I N 2.975 123.204 120.570 -0.567 0.000 2.278 50 I HA 0.067 4.238 4.170 0.002 0.000 0.296 50 I C 0.837 176.847 176.117 -0.178 0.000 1.121 50 I CA -0.082 61.018 61.300 -0.333 0.000 1.267 50 I CB 0.342 38.121 38.000 -0.368 0.000 1.447 50 I HN 0.262 nan 8.210 nan 0.000 0.509 51 E N 4.237 124.377 120.200 -0.100 0.000 2.204 51 E HA 0.014 4.365 4.350 0.002 0.000 0.195 51 E C 1.246 177.815 176.600 -0.052 0.000 0.990 51 E CA 0.624 56.983 56.400 -0.069 0.000 0.821 51 E CB 0.421 30.089 29.700 -0.053 0.000 0.750 51 E HN 0.912 nan 8.360 nan 0.000 0.477 52 G N 0.400 109.179 108.800 -0.035 0.000 2.288 52 G HA2 0.131 4.092 3.960 0.002 0.000 0.227 52 G HA3 0.131 4.092 3.960 0.002 0.000 0.227 52 G C -1.246 173.655 174.900 0.002 0.000 1.339 52 G CA -0.368 44.719 45.100 -0.021 0.000 1.057 52 G HN 0.143 nan 8.290 nan 0.000 0.470 53 I N -0.666 119.900 120.570 -0.006 0.000 3.002 53 I HA 0.915 5.086 4.170 0.002 0.000 0.310 53 I C -0.120 175.989 176.117 -0.013 0.000 1.087 53 I CA -1.585 59.712 61.300 -0.004 0.000 1.017 53 I CB 2.025 40.019 38.000 -0.011 0.000 1.226 53 I HN 1.051 nan 8.210 nan 0.000 0.443 54 I N 0.346 120.906 120.570 -0.016 0.000 2.785 54 I HA 0.651 4.822 4.170 0.002 0.000 0.302 54 I C -1.159 174.944 176.117 -0.024 0.000 1.069 54 I CA -0.797 60.491 61.300 -0.020 0.000 1.045 54 I CB 2.046 40.033 38.000 -0.022 0.000 1.236 54 I HN 0.686 nan 8.210 nan 0.000 0.429 55 N N 4.692 123.378 118.700 -0.023 0.000 2.546 55 N HA 0.375 5.117 4.740 0.002 0.000 0.238 55 N C -1.769 173.726 175.510 -0.024 0.000 0.984 55 N CA -0.364 52.672 53.050 -0.024 0.000 0.935 55 N CB 1.141 39.615 38.487 -0.021 0.000 1.122 55 N HN 0.692 nan 8.380 nan 0.000 0.510 56 L N 4.501 125.707 121.223 -0.028 0.000 2.276 56 L HA 0.486 4.827 4.340 0.002 0.000 0.286 56 L C 0.497 177.351 176.870 -0.026 0.000 1.024 56 L CA 0.036 54.860 54.840 -0.027 0.000 0.826 56 L CB 0.283 42.324 42.059 -0.030 0.000 1.211 56 L HN 0.627 nan 8.230 nan 0.000 0.422 57 R N 3.667 124.154 120.500 -0.021 0.000 3.516 57 R HA -0.232 4.109 4.340 0.002 0.000 0.271 57 R C 0.984 177.272 176.300 -0.021 0.000 1.098 57 R CA 0.651 56.740 56.100 -0.019 0.000 0.732 57 R CB -2.273 28.016 30.300 -0.018 0.000 1.152 57 R HN 1.149 nan 8.270 nan 0.000 0.455 58 G N -0.872 107.915 108.800 -0.022 0.000 2.157 58 G HA2 -0.306 3.655 3.960 0.002 0.000 0.248 58 G HA3 -0.306 3.655 3.960 0.002 0.000 0.248 58 G C -0.183 174.701 174.900 -0.027 0.000 0.979 58 G CA 0.456 45.542 45.100 -0.022 0.000 0.650 58 G HN 0.179 nan 8.290 nan 0.000 0.529 59 K N 0.576 120.957 120.400 -0.032 0.000 2.244 59 K HA 0.570 4.891 4.320 0.002 0.000 0.260 59 K C 0.238 176.812 176.600 -0.043 0.000 0.951 59 K CA -1.160 55.103 56.287 -0.041 0.000 0.826 59 K CB 1.555 34.025 32.500 -0.050 0.000 1.108 59 K HN 0.087 nan 8.250 nan 0.000 0.433 60 I N 4.747 125.290 120.570 -0.044 0.000 2.421 60 I HA 0.198 4.369 4.170 0.002 0.000 0.291 60 I C 0.453 176.537 176.117 -0.056 0.000 1.089 60 I CA -0.314 60.961 61.300 -0.042 0.000 1.354 60 I CB -0.464 37.513 38.000 -0.038 0.000 1.413 60 I HN 0.398 nan 8.210 nan 0.000 0.513 61 I N 9.221 129.761 120.570 -0.050 0.000 2.382 61 I HA 0.274 4.445 4.170 0.002 0.000 0.285 61 I C -2.172 173.928 176.117 -0.030 0.000 1.007 61 I CA -1.898 59.366 61.300 -0.061 0.000 1.142 61 I CB 2.112 40.077 38.000 -0.058 0.000 1.289 61 I HN 0.271 nan 8.210 nan 0.000 0.453 62 P HA 0.147 nan 4.420 nan 0.000 0.275 62 P C -0.755 176.656 177.300 0.185 0.000 1.227 62 P CA -0.124 63.021 63.100 0.074 0.000 0.781 62 P CB 1.439 33.182 31.700 0.073 0.000 0.906 63 V N 4.798 124.816 119.914 0.174 0.000 2.487 63 V HA 0.419 4.540 4.120 0.002 0.000 0.298 63 V C 0.532 176.663 176.094 0.063 0.000 1.028 63 V CA -0.730 61.643 62.300 0.120 0.000 0.860 63 V CB 1.426 33.264 31.823 0.026 0.000 0.991 63 V HN 0.440 nan 8.190 nan 0.000 0.427 64 I N 0.263 120.828 120.570 -0.009 0.000 2.525 64 I HA 0.676 4.847 4.170 0.002 0.000 0.301 64 I C -0.396 175.626 176.117 -0.158 0.000 0.992 64 I CA -0.593 60.619 61.300 -0.146 0.000 1.162 64 I CB 1.745 39.519 38.000 -0.375 0.000 1.332 64 I HN 0.559 nan 8.210 nan 0.000 0.458 65 D N 4.549 124.870 120.400 -0.131 0.000 2.365 65 D HA 0.282 4.923 4.640 0.002 0.000 0.237 65 D C 0.915 177.032 176.300 -0.306 0.000 1.190 65 D CA -0.285 53.614 54.000 -0.168 0.000 0.867 65 D CB 0.875 41.617 40.800 -0.096 0.000 1.050 65 D HN 0.634 nan 8.370 nan 0.000 0.491 66 L N 3.377 124.333 121.223 -0.446 0.000 2.042 66 L HA -0.177 4.164 4.340 0.002 0.000 0.210 66 L C 2.292 178.696 176.870 -0.776 0.000 1.076 66 L CA 1.056 55.388 54.840 -0.846 0.000 0.749 66 L CB -0.309 41.238 42.059 -0.854 0.000 0.893 66 L HN 0.492 nan 8.230 nan 0.000 0.432 67 K N 0.246 120.419 120.400 -0.378 0.000 2.063 67 K HA -0.207 4.114 4.320 0.002 0.000 0.208 67 K C 2.157 178.681 176.600 -0.126 0.000 1.048 67 K CA 1.466 57.644 56.287 -0.183 0.000 0.928 67 K CB -0.098 32.352 32.500 -0.082 0.000 0.713 67 K HN 0.276 nan 8.250 nan 0.000 0.442 68 K N 0.331 120.656 120.400 -0.125 0.000 2.057 68 K HA -0.150 4.172 4.320 0.002 0.000 0.207 68 K C 2.216 178.761 176.600 -0.091 0.000 1.049 68 K CA 1.044 57.303 56.287 -0.046 0.000 0.931 68 K CB -0.063 32.451 32.500 0.023 0.000 0.714 68 K HN -0.080 nan 8.250 nan 0.000 0.440 69 R N 0.557 120.878 120.500 -0.298 0.000 2.092 69 R HA -0.077 4.264 4.340 0.002 0.000 0.231 69 R C 1.423 177.600 176.300 -0.204 0.000 1.119 69 R CA 1.462 57.224 56.100 -0.563 0.000 0.970 69 R CB -0.271 29.461 30.300 -0.947 0.000 0.864 69 R HN 0.086 nan 8.270 nan 0.000 0.440 70 F N -0.410 119.390 119.950 -0.251 0.000 2.765 70 F HA 0.369 4.897 4.527 0.002 0.000 0.302 70 F C 1.523 177.320 175.800 -0.005 0.000 1.111 70 F CA 0.169 58.107 58.000 -0.102 0.000 1.359 70 F CB -0.389 38.544 39.000 -0.111 0.000 1.097 70 F HN 0.314 nan 8.300 nan 0.000 0.577 71 G N 1.089 109.975 108.800 0.144 0.000 2.179 71 G HA2 -0.286 3.675 3.960 0.002 0.000 0.257 71 G HA3 -0.286 3.675 3.960 0.002 0.000 0.257 71 G C 0.388 175.348 174.900 0.100 0.000 1.010 71 G CA 0.012 45.175 45.100 0.104 0.000 0.736 71 G HN 0.195 nan 8.290 nan 0.000 0.513 72 I N 0.527 121.161 120.570 0.106 0.000 2.638 72 I HA 0.409 4.580 4.170 0.002 0.000 0.286 72 I C 1.294 177.449 176.117 0.062 0.000 1.088 72 I CA 0.525 61.885 61.300 0.100 0.000 1.397 72 I CB 0.908 38.973 38.000 0.108 0.000 1.414 72 I HN 0.141 nan 8.210 nan 0.000 0.566 73 G N 4.684 113.521 108.800 0.062 0.000 3.161 73 G HA2 0.500 4.461 3.960 0.002 0.000 0.328 73 G HA3 0.500 4.461 3.960 0.002 0.000 0.328 73 G C 0.168 175.093 174.900 0.042 0.000 1.037 73 G CA -0.171 44.956 45.100 0.046 0.000 1.416 73 G HN 0.829 nan 8.290 nan 0.000 0.486 74 K N 0.039 120.459 120.400 0.033 0.000 1.950 74 K HA 0.977 5.298 4.320 0.002 0.000 0.259 74 K C 1.139 177.750 176.600 0.018 0.000 1.013 74 K CA 0.638 56.942 56.287 0.028 0.000 1.147 74 K CB -0.089 32.428 32.500 0.029 0.000 2.115 74 K HN 0.828 nan 8.250 nan 0.000 0.877 75 R N -1.406 119.102 120.500 0.013 0.000 2.076 75 R HA 0.650 4.991 4.340 0.002 0.000 0.125 75 R C 1.941 178.242 176.300 0.001 0.000 1.907 75 R CA 1.271 57.376 56.100 0.008 0.000 1.623 75 R CB -0.839 29.466 30.300 0.009 0.000 1.357 75 R HN 1.195 nan 8.270 nan 0.000 0.476 76 G N 0.507 109.307 108.800 -0.001 0.000 3.329 76 G HA2 0.416 4.377 3.960 0.002 0.000 0.180 76 G HA3 0.416 4.377 3.960 0.002 0.000 0.180 76 G C 0.213 175.108 174.900 -0.008 0.000 1.640 76 G CA 0.527 45.623 45.100 -0.007 0.000 1.018 76 G HN 0.792 nan 8.290 nan 0.000 0.581 77 K N -1.979 118.416 120.400 -0.008 0.000 2.296 77 K HA 0.746 5.068 4.320 0.002 0.000 0.243 77 K C -0.672 175.928 176.600 -0.001 0.000 1.082 77 K CA -0.593 55.688 56.287 -0.009 0.000 0.929 77 K CB 1.597 34.087 32.500 -0.017 0.000 1.353 77 K HN 0.458 nan 8.250 nan 0.000 0.536 78 S N -1.473 114.226 115.700 -0.002 0.000 2.697 78 S HA 0.189 4.660 4.470 0.002 0.000 0.289 78 S C 0.210 174.809 174.600 -0.002 0.000 1.149 78 S CA -0.875 57.327 58.200 0.003 0.000 0.850 78 S CB 1.536 64.743 63.200 0.013 0.000 1.151 78 S HN 0.765 nan 8.310 nan 0.000 0.491 79 K N 0.320 120.721 120.400 0.002 0.000 2.280 79 K HA -0.087 4.234 4.320 0.002 0.000 0.202 79 K C -0.115 176.482 176.600 -0.004 0.000 1.047 79 K CA 1.791 58.078 56.287 -0.001 0.000 0.942 79 K CB -0.300 32.201 32.500 0.003 0.000 0.739 79 K HN 0.503 nan 8.250 nan 0.000 0.457 80 D N 0.563 120.962 120.400 -0.001 0.000 2.339 80 D HA 0.002 4.643 4.640 0.002 0.000 0.217 80 D C 0.133 176.420 176.300 -0.022 0.000 1.050 80 D CA 0.204 54.199 54.000 -0.009 0.000 0.856 80 D CB 0.370 41.171 40.800 0.003 0.000 0.922 80 D HN 0.003 nan 8.370 nan 0.000 0.518 81 S N 0.834 116.522 115.700 -0.020 0.000 2.549 81 S HA 0.191 4.662 4.470 0.002 0.000 0.286 81 S C 0.140 174.714 174.600 -0.044 0.000 1.314 81 S CA -0.143 58.038 58.200 -0.032 0.000 1.062 81 S CB 0.358 63.541 63.200 -0.029 0.000 0.865 81 S HN -0.022 nan 8.310 nan 0.000 0.498 82 R N 3.067 123.530 120.500 -0.062 0.000 2.837 82 R HA 0.520 4.861 4.340 0.002 0.000 0.271 82 R C -0.981 175.262 176.300 -0.093 0.000 0.993 82 R CA -0.684 55.373 56.100 -0.071 0.000 0.931 82 R CB 1.159 31.414 30.300 -0.075 0.000 1.206 82 R HN 0.622 nan 8.270 nan 0.000 0.474 83 I N 2.942 123.462 120.570 -0.084 0.000 2.339 83 I HA 0.389 4.560 4.170 0.002 0.000 0.290 83 I C 0.245 176.302 176.117 -0.100 0.000 0.994 83 I CA -0.512 60.731 61.300 -0.095 0.000 1.191 83 I CB 1.210 39.171 38.000 -0.065 0.000 1.343 83 I HN 0.274 nan 8.210 nan 0.000 0.458 84 I N 6.658 127.142 120.570 -0.143 0.000 2.325 84 I HA 0.252 4.423 4.170 0.002 0.000 0.291 84 I C -0.072 175.995 176.117 -0.083 0.000 1.019 84 I CA -0.629 60.594 61.300 -0.129 0.000 1.302 84 I CB 0.843 38.712 38.000 -0.219 0.000 1.401 84 I HN 0.309 nan 8.210 nan 0.000 0.485 85 I N 7.813 128.357 120.570 -0.043 0.000 2.337 85 I HA 0.244 4.415 4.170 0.002 0.000 0.291 85 I C 0.402 176.520 176.117 0.001 0.000 1.046 85 I CA -0.182 61.100 61.300 -0.030 0.000 1.324 85 I CB 0.691 38.677 38.000 -0.022 0.000 1.409 85 I HN 0.317 nan 8.210 nan 0.000 0.494 86 V N 3.256 123.150 119.914 -0.034 0.000 3.158 86 V HA 0.682 4.803 4.120 0.002 0.000 0.315 86 V C -0.463 175.538 176.094 -0.155 0.000 1.148 86 V CA -0.924 61.372 62.300 -0.007 0.000 1.042 86 V CB 2.263 34.099 31.823 0.021 0.000 1.101 86 V HN 0.744 nan 8.190 nan 0.000 0.448 87 E N 0.465 120.579 120.200 -0.144 0.000 2.145 87 E HA 0.687 5.038 4.350 0.002 0.000 0.270 87 E C -1.376 175.161 176.600 -0.105 0.000 0.906 87 E CA -0.582 55.690 56.400 -0.213 0.000 0.761 87 E CB 1.486 31.038 29.700 -0.247 0.000 1.116 87 E HN 0.736 nan 8.360 nan 0.000 0.408 88 I N 6.103 126.601 120.570 -0.120 0.000 2.447 88 I HA 0.214 4.385 4.170 0.002 0.000 0.287 88 I C -0.064 175.996 176.117 -0.095 0.000 1.023 88 I CA -0.851 60.402 61.300 -0.078 0.000 1.083 88 I CB 1.317 39.288 38.000 -0.048 0.000 1.245 88 I HN 0.743 nan 8.210 nan 0.000 0.434 89 L N 6.351 127.524 121.223 -0.083 0.000 3.678 89 L HA -0.277 4.064 4.340 0.002 0.000 0.425 89 L C 1.153 177.981 176.870 -0.071 0.000 1.240 89 L CA 0.717 55.515 54.840 -0.070 0.000 0.876 89 L CB -2.108 39.935 42.059 -0.026 0.000 1.766 89 L HN 1.174 nan 8.230 nan 0.000 0.917 90 G N -1.727 107.024 108.800 -0.081 0.000 2.168 90 G HA2 -0.268 3.694 3.960 0.002 0.000 0.263 90 G HA3 -0.268 3.694 3.960 0.002 0.000 0.263 90 G C 0.240 175.073 174.900 -0.112 0.000 0.977 90 G CA 0.679 45.729 45.100 -0.083 0.000 0.659 90 G HN 0.472 nan 8.290 nan 0.000 0.533 91 Q N -0.156 119.560 119.800 -0.140 0.000 2.345 91 Q HA 0.473 4.814 4.340 0.002 0.000 0.268 91 Q C 0.141 176.010 176.000 -0.218 0.000 1.054 91 Q CA -0.634 55.067 55.803 -0.170 0.000 0.835 91 Q CB 1.480 30.110 28.738 -0.180 0.000 1.339 91 Q HN 0.414 nan 8.270 nan 0.000 0.447 92 K N 0.781 121.048 120.400 -0.221 0.000 2.298 92 K HA 0.622 4.944 4.320 0.002 0.000 0.280 92 K C -0.597 175.871 176.600 -0.221 0.000 1.032 92 K CA -0.133 56.014 56.287 -0.233 0.000 0.958 92 K CB 0.913 33.291 32.500 -0.202 0.000 0.978 92 K HN 0.636 nan 8.250 nan 0.000 0.472 93 A N 1.527 124.237 122.820 -0.183 0.000 2.539 93 A HA 0.720 5.041 4.320 0.002 0.000 0.296 93 A C -0.647 176.931 177.584 -0.009 0.000 1.073 93 A CA -0.702 51.256 52.037 -0.132 0.000 0.700 93 A CB 1.919 20.802 19.000 -0.194 0.000 1.296 93 A HN 0.705 nan 8.150 nan 0.000 0.405 94 G N 0.180 109.023 108.800 0.071 0.000 2.415 94 G HA2 0.598 4.559 3.960 0.002 0.000 0.327 94 G HA3 0.598 4.559 3.960 0.002 0.000 0.327 94 G C -0.980 173.940 174.900 0.033 0.000 1.182 94 G CA -0.525 44.591 45.100 0.027 0.000 0.924 94 G HN 0.671 nan 8.290 nan 0.000 0.470 95 L N 2.770 123.955 121.223 -0.064 0.000 2.343 95 L HA 0.447 4.788 4.340 0.002 0.000 0.278 95 L C -0.263 176.488 176.870 -0.199 0.000 0.996 95 L CA -0.723 54.026 54.840 -0.150 0.000 0.831 95 L CB 1.974 43.903 42.059 -0.217 0.000 1.232 95 L HN 0.340 nan 8.230 nan 0.000 0.413 96 I N 4.393 124.853 120.570 -0.184 0.000 2.416 96 I HA 0.284 4.455 4.170 0.002 0.000 0.288 96 I C 0.204 176.204 176.117 -0.196 0.000 1.051 96 I CA -0.464 60.738 61.300 -0.163 0.000 1.375 96 I CB 1.279 39.207 38.000 -0.121 0.000 1.407 96 I HN 0.381 nan 8.210 nan 0.000 0.516 97 V N 2.010 121.824 119.914 -0.167 0.000 2.914 97 V HA 0.451 4.572 4.120 0.002 0.000 0.314 97 V C 0.247 176.323 176.094 -0.029 0.000 1.084 97 V CA -0.711 61.529 62.300 -0.100 0.000 0.963 97 V CB 1.977 33.702 31.823 -0.162 0.000 1.025 97 V HN 0.582 nan 8.190 nan 0.000 0.432 98 D N 2.125 122.546 120.400 0.035 0.000 2.178 98 D HA 0.226 4.867 4.640 0.002 0.000 0.201 98 D C 0.753 177.061 176.300 0.014 0.000 0.980 98 D CA 2.314 56.336 54.000 0.036 0.000 0.842 98 D CB 0.355 41.203 40.800 0.079 0.000 0.948 98 D HN 1.212 nan 8.370 nan 0.000 0.472 99 A N -0.642 122.175 122.820 -0.005 0.000 2.573 99 A HA 0.435 4.756 4.320 0.002 0.000 0.299 99 A C -1.220 176.211 177.584 -0.255 0.000 1.060 99 A CA -0.699 51.252 52.037 -0.144 0.000 0.736 99 A CB 1.032 19.925 19.000 -0.178 0.000 1.280 99 A HN -0.129 nan 8.150 nan 0.000 0.401 100 V N 4.471 124.241 119.914 -0.240 0.000 2.439 100 V HA 0.413 4.534 4.120 0.002 0.000 0.282 100 V C 0.532 176.452 176.094 -0.290 0.000 1.039 100 V CA -0.341 61.864 62.300 -0.159 0.000 0.913 100 V CB 0.918 32.715 31.823 -0.043 0.000 0.983 100 V HN 1.010 nan 8.190 nan 0.000 0.460 101 H N 2.873 122.020 119.070 0.129 0.000 3.979 101 H HA 0.437 4.994 4.556 0.001 0.000 0.141 101 H C 0.202 175.574 175.328 0.074 0.000 1.545 101 H CA -0.331 55.769 56.048 0.086 0.000 1.404 101 H CB 0.280 30.087 29.762 0.075 0.000 0.943 101 H HN 0.705 nan 8.280 nan 0.000 0.596 102 E N 1.464 121.794 120.200 0.216 0.000 2.284 102 E HA 0.386 4.737 4.350 0.002 0.000 0.255 102 E C -0.596 176.070 176.600 0.110 0.000 1.052 102 E CA -0.932 55.543 56.400 0.125 0.000 0.904 102 E CB 1.431 31.187 29.700 0.092 0.000 1.217 102 E HN 0.050 nan 8.360 nan 0.000 0.438 103 V N 1.594 121.556 119.914 0.081 0.000 2.328 103 V HA 0.346 4.467 4.120 0.002 0.000 0.278 103 V C 0.013 176.142 176.094 0.057 0.000 1.021 103 V CA -0.558 61.786 62.300 0.073 0.000 0.838 103 V CB 0.425 32.285 31.823 0.062 0.000 0.999 103 V HN 0.473 nan 8.190 nan 0.000 0.447 104 I N 7.391 127.994 120.570 0.055 0.000 2.406 104 I HA 0.430 4.601 4.170 0.002 0.000 0.290 104 I C -2.405 173.732 176.117 0.034 0.000 0.999 104 I CA -2.206 59.117 61.300 0.038 0.000 1.124 104 I CB 2.694 40.712 38.000 0.031 0.000 1.289 104 I HN 0.383 nan 8.210 nan 0.000 0.441 105 P HA 0.362 nan 4.420 nan 0.000 0.282 105 P C -0.862 176.448 177.300 0.016 0.000 1.262 105 P CA 0.042 63.155 63.100 0.022 0.000 0.773 105 P CB 0.903 32.614 31.700 0.017 0.000 0.879 106 I N 2.886 123.466 120.570 0.016 0.000 2.478 106 I HA 0.210 4.381 4.170 0.002 0.000 0.287 106 I C 0.265 176.386 176.117 0.007 0.000 1.042 106 I CA -1.047 60.259 61.300 0.009 0.000 1.067 106 I CB 1.871 39.877 38.000 0.009 0.000 1.233 106 I HN 0.287 nan 8.210 nan 0.000 0.431 107 D N 3.991 124.393 120.400 0.002 0.000 2.382 107 D HA -0.021 4.621 4.640 0.002 0.000 0.245 107 D C 1.027 177.326 176.300 -0.001 0.000 1.120 107 D CA -0.200 53.800 54.000 0.000 0.000 0.890 107 D CB 1.221 42.020 40.800 -0.002 0.000 1.201 107 D HN 0.594 nan 8.370 nan 0.000 0.433 108 E N 1.687 121.885 120.200 -0.003 0.000 2.236 108 E HA -0.316 4.035 4.350 0.002 0.000 0.205 108 E C 0.908 177.506 176.600 -0.004 0.000 1.028 108 E CA 1.802 58.200 56.400 -0.004 0.000 0.827 108 E CB -0.080 29.615 29.700 -0.008 0.000 0.735 108 E HN 0.527 nan 8.360 nan 0.000 0.470 109 N N -0.801 117.897 118.700 -0.004 0.000 2.457 109 N HA -0.013 4.728 4.740 0.002 0.000 0.180 109 N C 1.008 176.515 175.510 -0.005 0.000 1.050 109 N CA 0.666 53.714 53.050 -0.005 0.000 0.906 109 N CB 0.094 38.578 38.487 -0.005 0.000 0.968 109 N HN -0.014 nan 8.380 nan 0.000 0.445 110 S N 0.283 115.980 115.700 -0.005 0.000 2.593 110 S HA 0.283 4.754 4.470 0.002 0.000 0.217 110 S C 0.586 175.182 174.600 -0.008 0.000 0.966 110 S CA -0.116 58.080 58.200 -0.007 0.000 0.914 110 S CB 0.169 63.365 63.200 -0.007 0.000 0.776 110 S HN 0.182 nan 8.310 nan 0.000 0.523 111 I N 3.046 123.614 120.570 -0.005 0.000 2.382 111 I HA 0.274 4.445 4.170 0.002 0.000 0.285 111 I C 0.044 176.160 176.117 -0.002 0.000 1.007 111 I CA -0.501 60.797 61.300 -0.003 0.000 1.142 111 I CB 1.168 39.171 38.000 0.004 0.000 1.289 111 I HN 0.190 nan 8.210 nan 0.000 0.453 112 E N 7.206 127.403 120.200 -0.005 0.000 2.227 112 E HA 0.579 4.930 4.350 0.002 0.000 0.268 112 E C -2.751 173.849 176.600 -0.000 0.000 0.990 112 E CA -2.277 54.120 56.400 -0.004 0.000 0.856 112 E CB 1.036 30.731 29.700 -0.008 0.000 1.159 112 E HN 0.145 nan 8.360 nan 0.000 0.401 113 P HA 0.125 nan 4.420 nan 0.000 0.268 113 P C -2.457 174.844 177.300 0.002 0.000 1.208 113 P CA -0.742 62.362 63.100 0.006 0.000 0.777 113 P CB -0.309 31.395 31.700 0.007 0.000 0.875 114 P HA 0.206 nan 4.420 nan 0.000 0.274 114 P C -2.192 175.104 177.300 -0.007 0.000 1.231 114 P CA -1.294 61.805 63.100 -0.003 0.000 0.790 114 P CB -0.925 30.777 31.700 0.003 0.000 0.951 115 P HA 0.128 nan 4.420 nan 0.000 0.271 115 P C -1.968 175.322 177.300 -0.016 0.000 1.233 115 P CA -1.211 61.880 63.100 -0.015 0.000 0.789 115 P CB -0.517 31.172 31.700 -0.018 0.000 0.951 116 P HA -0.091 nan 4.420 nan 0.000 0.216 116 P C -0.007 177.277 177.300 -0.026 0.000 1.150 116 P CA 1.248 64.337 63.100 -0.019 0.000 0.843 116 P CB 0.099 31.788 31.700 -0.018 0.000 0.787 117 V N -0.296 119.603 119.914 -0.025 0.000 2.444 117 V HA 0.286 4.408 4.120 0.002 0.000 0.294 117 V C 0.429 176.507 176.094 -0.027 0.000 1.022 117 V CA -0.581 61.702 62.300 -0.028 0.000 0.850 117 V CB 1.379 33.187 31.823 -0.025 0.000 0.992 117 V HN 0.060 nan 8.190 nan 0.000 0.426 118 T N 0.181 114.716 114.554 -0.032 0.000 2.910 118 T HA 0.304 4.655 4.350 0.002 0.000 0.279 118 T C 1.451 176.136 174.700 -0.024 0.000 0.989 118 T CA 0.216 62.298 62.100 -0.031 0.000 0.968 118 T CB 1.379 70.226 68.868 -0.034 0.000 1.135 118 T HN 0.730 nan 8.240 nan 0.000 0.562 119 T N -1.026 113.515 114.554 -0.023 0.000 2.821 119 T HA 0.058 4.410 4.350 0.002 0.000 0.267 119 T C 1.272 175.981 174.700 0.014 0.000 1.046 119 T CA 0.809 62.906 62.100 -0.005 0.000 1.139 119 T CB -0.910 67.952 68.868 -0.010 0.000 0.871 119 T HN 0.757 nan 8.240 nan 0.000 0.454 120 I N -1.497 119.070 120.570 -0.004 0.000 3.474 120 I HA 0.508 4.679 4.170 0.002 0.000 0.294 120 I C -0.235 175.868 176.117 -0.023 0.000 1.185 120 I CA -1.298 59.996 61.300 -0.011 0.000 1.003 120 I CB 0.695 38.603 38.000 -0.155 0.000 1.327 120 I HN -0.157 nan 8.210 nan 0.000 0.541 121 D N 1.759 122.164 120.400 0.008 0.000 2.488 121 D HA -0.044 4.597 4.640 0.002 0.000 0.238 121 D C 1.289 177.478 176.300 -0.184 0.000 1.138 121 D CA 0.607 54.536 54.000 -0.118 0.000 0.873 121 D CB 1.494 42.150 40.800 -0.240 0.000 1.183 121 D HN 0.789 nan 8.370 nan 0.000 0.458 122 T N 1.488 115.944 114.554 -0.164 0.000 2.849 122 T HA -0.168 4.183 4.350 0.002 0.000 0.270 122 T C 1.792 176.408 174.700 -0.140 0.000 1.066 122 T CA 1.120 63.149 62.100 -0.119 0.000 1.130 122 T CB -0.124 68.690 68.868 -0.089 0.000 0.864 122 T HN 0.406 nan 8.240 nan 0.000 0.481 123 A N 0.659 123.287 122.820 -0.319 0.000 2.070 123 A HA 0.206 4.527 4.320 0.002 0.000 0.220 123 A C 1.497 179.034 177.584 -0.078 0.000 1.159 123 A CA 0.776 52.640 52.037 -0.288 0.000 0.656 123 A CB -0.751 17.876 19.000 -0.623 0.000 0.800 123 A HN 0.578 nan 8.150 nan 0.000 0.453 124 F N -1.188 118.800 119.950 0.062 0.000 2.653 124 F HA 0.309 4.838 4.527 0.002 0.000 0.304 124 F C 0.120 175.905 175.800 -0.025 0.000 1.092 124 F CA -0.850 57.164 58.000 0.023 0.000 1.279 124 F CB 0.119 39.028 39.000 -0.151 0.000 1.044 124 F HN -0.144 nan 8.300 nan 0.000 0.564 125 V N 0.346 120.337 119.914 0.128 0.000 2.409 125 V HA 0.282 4.404 4.120 0.002 0.000 0.291 125 V C 0.757 176.906 176.094 0.091 0.000 1.020 125 V CA -0.573 61.778 62.300 0.084 0.000 0.848 125 V CB 1.941 33.778 31.823 0.023 0.000 0.990 125 V HN 0.005 nan 8.190 nan 0.000 0.430 126 E N 3.712 123.972 120.200 0.100 0.000 2.102 126 E HA 0.340 4.691 4.350 0.002 0.000 0.190 126 E C 0.762 177.397 176.600 0.058 0.000 0.971 126 E CA 1.218 57.672 56.400 0.089 0.000 0.821 126 E CB 0.496 30.259 29.700 0.104 0.000 0.777 126 E HN 0.876 nan 8.360 nan 0.000 0.460 127 G N -0.674 108.154 108.800 0.046 0.000 2.576 127 G HA2 0.475 4.437 3.960 0.002 0.000 0.290 127 G HA3 0.475 4.437 3.960 0.002 0.000 0.290 127 G C -1.627 173.277 174.900 0.005 0.000 1.442 127 G CA -0.729 44.386 45.100 0.024 0.000 0.792 127 G HN 0.029 nan 8.290 nan 0.000 0.491 128 I N 1.356 121.920 120.570 -0.009 0.000 2.411 128 I HA 0.550 4.721 4.170 0.002 0.000 0.284 128 I C 0.384 176.484 176.117 -0.029 0.000 1.012 128 I CA -0.879 60.403 61.300 -0.031 0.000 1.119 128 I CB 0.880 38.858 38.000 -0.036 0.000 1.261 128 I HN 0.677 nan 8.210 nan 0.000 0.448 129 A N 7.095 129.894 122.820 -0.036 0.000 2.290 129 A HA 0.698 5.019 4.320 0.002 0.000 0.310 129 A C -0.170 177.391 177.584 -0.040 0.000 1.202 129 A CA -0.581 51.438 52.037 -0.028 0.000 0.837 129 A CB 0.823 19.812 19.000 -0.019 0.000 1.139 129 A HN 0.666 nan 8.150 nan 0.000 0.509 130 K N 1.105 121.487 120.400 -0.031 0.000 2.463 130 K HA 0.656 4.977 4.320 0.002 0.000 0.255 130 K C -1.014 175.571 176.600 -0.025 0.000 0.942 130 K CA -0.234 56.033 56.287 -0.033 0.000 0.814 130 K CB 2.126 34.607 32.500 -0.032 0.000 1.122 130 K HN 0.716 nan 8.250 nan 0.000 0.425 131 T N 1.402 115.940 114.554 -0.027 0.000 2.886 131 T HA 0.106 4.457 4.350 0.002 0.000 0.330 131 T C -1.600 173.086 174.700 -0.023 0.000 1.488 131 T CA -0.601 61.487 62.100 -0.020 0.000 1.054 131 T CB 0.731 69.590 68.868 -0.014 0.000 1.348 131 T HN 0.763 nan 8.240 nan 0.000 0.489 132 D N 2.699 123.089 120.400 -0.018 0.000 2.692 132 D HA -0.200 4.441 4.640 0.002 0.000 0.233 132 D C 0.465 176.750 176.300 -0.025 0.000 1.172 132 D CA 1.733 55.722 54.000 -0.019 0.000 0.636 132 D CB -1.342 39.448 40.800 -0.017 0.000 1.028 132 D HN 1.051 nan 8.370 nan 0.000 0.419 133 D N -1.352 119.033 120.400 -0.025 0.000 3.059 133 D HA -0.246 4.395 4.640 0.002 0.000 0.222 133 D C -0.386 175.891 176.300 -0.039 0.000 1.185 133 D CA 1.630 55.612 54.000 -0.029 0.000 0.904 133 D CB -0.115 40.669 40.800 -0.026 0.000 1.122 133 D HN 0.518 nan 8.370 nan 0.000 0.410 134 K N -0.002 120.372 120.400 -0.043 0.000 2.110 134 K HA 0.445 4.766 4.320 0.002 0.000 0.263 134 K C -0.029 176.533 176.600 -0.064 0.000 0.975 134 K CA -0.770 55.482 56.287 -0.058 0.000 0.895 134 K CB 1.504 33.967 32.500 -0.062 0.000 1.060 134 K HN 0.094 nan 8.250 nan 0.000 0.448 135 M N 4.137 123.687 119.600 -0.083 0.000 2.243 135 M HA 0.415 4.896 4.480 0.002 0.000 0.324 135 M C -1.609 174.607 176.300 -0.140 0.000 1.031 135 M CA -0.666 54.576 55.300 -0.096 0.000 0.949 135 M CB 0.795 33.339 32.600 -0.093 0.000 1.615 135 M HN 0.605 nan 8.290 nan 0.000 0.430 136 I N 5.795 126.284 120.570 -0.134 0.000 2.436 136 I HA 0.395 4.566 4.170 0.002 0.000 0.289 136 I C -0.515 175.497 176.117 -0.175 0.000 1.010 136 I CA -0.572 60.622 61.300 -0.177 0.000 1.098 136 I CB 2.075 40.006 38.000 -0.116 0.000 1.266 136 I HN 0.587 nan 8.210 nan 0.000 0.434 137 I N 6.542 126.944 120.570 -0.279 0.000 2.322 137 I HA 0.196 4.367 4.170 0.002 0.000 0.292 137 I C -0.043 176.057 176.117 -0.028 0.000 1.060 137 I CA -0.355 60.839 61.300 -0.177 0.000 1.309 137 I CB 0.295 38.124 38.000 -0.285 0.000 1.415 137 I HN 0.288 nan 8.210 nan 0.000 0.492 138 I N 7.666 128.252 120.570 0.026 0.000 2.379 138 I HA 0.198 4.370 4.170 0.002 0.000 0.290 138 I C 0.465 176.674 176.117 0.153 0.000 1.063 138 I CA -0.234 61.125 61.300 0.099 0.000 1.351 138 I CB 0.133 38.182 38.000 0.082 0.000 1.410 138 I HN 0.526 nan 8.210 nan 0.000 0.505 139 I N 3.675 124.392 120.570 0.245 0.000 2.581 139 I HA 0.354 4.525 4.170 0.002 0.000 0.288 139 I C 0.297 176.561 176.117 0.245 0.000 1.047 139 I CA -0.540 60.928 61.300 0.280 0.000 1.374 139 I CB 0.926 39.191 38.000 0.441 0.000 1.423 139 I HN 0.533 nan 8.210 nan 0.000 0.549 140 K N 5.422 125.967 120.400 0.242 0.000 2.201 140 K HA 0.351 4.672 4.320 0.002 0.000 0.278 140 K C 0.258 177.003 176.600 0.242 0.000 1.027 140 K CA -0.575 55.839 56.287 0.211 0.000 0.909 140 K CB 1.427 34.041 32.500 0.191 0.000 1.062 140 K HN 0.856 nan 8.250 nan 0.000 0.465 141 L N 3.063 124.392 121.223 0.176 0.000 2.270 141 L HA -0.072 4.269 4.340 0.002 0.000 0.210 141 L C 2.215 179.189 176.870 0.173 0.000 1.104 141 L CA 0.618 55.566 54.840 0.179 0.000 0.804 141 L CB -0.478 41.658 42.059 0.128 0.000 0.937 141 L HN 0.859 nan 8.230 nan 0.000 0.450 142 H N 0.396 119.392 119.070 -0.123 0.000 2.321 142 H HA -0.239 4.318 4.556 0.002 0.000 0.295 142 H C 1.421 176.562 175.328 -0.312 0.000 1.102 142 H CA 1.930 57.746 56.048 -0.387 0.000 1.266 142 H CB 0.154 29.391 29.762 -0.875 0.000 1.363 142 H HN 0.236 nan 8.280 nan 0.000 0.492 143 F N -0.254 119.885 119.950 0.315 0.000 2.664 143 F HA 0.142 4.670 4.527 0.002 0.000 0.303 143 F C 1.659 177.694 175.800 0.392 0.000 1.092 143 F CA -0.126 58.025 58.000 0.250 0.000 1.305 143 F CB -0.105 38.961 39.000 0.109 0.000 1.054 143 F HN 0.099 nan 8.300 nan 0.000 0.565 144 L N -1.149 120.354 121.223 0.467 0.000 2.127 144 L HA -0.201 4.140 4.340 0.002 0.000 0.211 144 L C 1.551 178.449 176.870 0.047 0.000 1.089 144 L CA 1.669 56.614 54.840 0.175 0.000 0.757 144 L CB -0.516 41.568 42.059 0.042 0.000 0.899 144 L HN 0.117 nan 8.230 nan 0.000 0.434 145 F N -0.916 119.169 119.950 0.225 0.000 2.695 145 F HA 0.135 4.663 4.527 0.002 0.000 0.303 145 F C 1.129 177.087 175.800 0.263 0.000 1.091 145 F CA -0.243 57.907 58.000 0.250 0.000 1.300 145 F CB 0.281 39.379 39.000 0.163 0.000 1.071 145 F HN -0.031 nan 8.300 nan 0.000 0.578 146 E N 1.670 122.115 120.200 0.409 0.000 2.089 146 E HA 0.310 4.661 4.350 0.002 0.000 0.284 146 E C -1.002 175.753 176.600 0.257 0.000 1.023 146 E CA -0.271 56.318 56.400 0.315 0.000 0.819 146 E CB 0.825 30.711 29.700 0.310 0.000 1.076 146 E HN -0.105 nan 8.360 nan 0.000 0.396 147 V N 5.938 125.991 119.914 0.231 0.000 2.294 147 V HA 0.110 4.231 4.120 0.002 0.000 0.272 147 V C 0.131 176.300 176.094 0.125 0.000 1.027 147 V CA -0.780 61.645 62.300 0.208 0.000 0.823 147 V CB 0.558 32.517 31.823 0.227 0.000 1.030 147 V HN 0.928 nan 8.190 nan 0.000 0.457 148 N N 4.542 123.295 118.700 0.089 0.000 2.688 148 N HA -0.209 4.532 4.740 0.002 0.000 0.258 148 N C 1.078 176.611 175.510 0.038 0.000 1.016 148 N CA 1.731 54.808 53.050 0.046 0.000 0.747 148 N CB -0.984 37.531 38.487 0.046 0.000 0.895 148 N HN 1.441 nan 8.380 nan 0.000 0.543 149 G N -0.829 107.989 108.800 0.031 0.000 2.284 149 G HA2 -0.331 3.630 3.960 0.002 0.000 0.247 149 G HA3 -0.331 3.630 3.960 0.002 0.000 0.247 149 G C -0.097 174.842 174.900 0.065 0.000 1.012 149 G CA 0.710 45.828 45.100 0.030 0.000 0.618 149 G HN 0.631 nan 8.290 nan 0.000 0.521 150 K N 1.225 121.676 120.400 0.085 0.000 2.206 150 K HA 0.422 4.743 4.320 0.002 0.000 0.264 150 K C -0.492 176.193 176.600 0.141 0.000 0.967 150 K CA -0.804 55.541 56.287 0.097 0.000 0.844 150 K CB 1.535 34.081 32.500 0.077 0.000 1.099 150 K HN 0.122 nan 8.250 nan 0.000 0.441 151 E N 2.791 123.079 120.200 0.146 0.000 2.292 151 E HA -0.043 4.308 4.350 0.002 0.000 0.265 151 E C -0.258 176.442 176.600 0.167 0.000 1.093 151 E CA 0.077 56.587 56.400 0.183 0.000 0.922 151 E CB 0.332 30.116 29.700 0.140 0.000 1.001 151 E HN 0.344 nan 8.360 nan 0.000 0.444 152 M N 4.733 124.475 119.600 0.236 0.000 2.120 152 M HA 0.089 4.570 4.480 0.002 0.000 0.354 152 M C 0.668 177.100 176.300 0.220 0.000 1.287 152 M CA 0.367 55.782 55.300 0.192 0.000 1.103 152 M CB 0.002 32.704 32.600 0.170 0.000 1.623 152 M HN 0.656 nan 8.290 nan 0.000 0.471 153 L N 1.368 122.655 121.223 0.105 0.000 5.121 153 L HA -0.294 4.048 4.340 0.002 0.000 0.402 153 L C 0.057 176.910 176.870 -0.027 0.000 0.826 153 L CA 0.550 55.422 54.840 0.053 0.000 2.021 153 L CB -1.691 40.419 42.059 0.086 0.000 1.272 153 L HN 0.635 nan 8.230 nan 0.000 0.617 154 L N 1.446 122.631 121.223 -0.063 0.000 2.371 154 L HA 0.383 4.724 4.340 0.002 0.000 0.272 154 L C 0.675 177.492 176.870 -0.088 0.000 1.124 154 L CA 0.536 55.250 54.840 -0.211 0.000 0.816 154 L CB 0.777 42.600 42.059 -0.394 0.000 1.129 154 L HN 0.077 nan 8.230 nan 0.000 0.448 155 N N 0.000 118.641 118.700 -0.099 0.000 1.763 155 N HA 0.000 4.741 4.740 0.002 0.000 0.220 155 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 155 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667