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 2asf_1_A DATA FIRST_RESID 11 DATA SEQUENCE SDDALAFLSE RHLAXLTTLR ADNSPHVVAV GFTFDPKTHI ARVITTGGSQ DATA SEQUENCE KAVNADRSGL AVLSQVDGAR WLSLEGRAAV NSDIDAVRDA ELRYAQRYRT DATA SEQUENCE PRPNPRRVVI EVQIERVLGS ADLLD 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.624 174.600 0.040 0.000 1.055 11 S CA 0.000 58.214 58.200 0.023 0.000 1.107 11 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 12 D N 0.872 121.291 120.400 0.032 0.000 2.183 12 D HA -0.006 4.634 4.640 -0.000 0.000 0.203 12 D C 0.868 177.194 176.300 0.044 0.000 0.969 12 D CA 1.246 55.269 54.000 0.039 0.000 0.842 12 D CB -0.259 40.557 40.800 0.026 0.000 0.957 12 D HN 0.602 nan 8.370 nan 0.000 0.484 13 D N 0.726 121.143 120.400 0.028 0.000 2.178 13 D HA -0.044 4.595 4.640 -0.000 0.000 0.202 13 D C 2.039 178.379 176.300 0.066 0.000 0.974 13 D CA 0.876 54.895 54.000 0.031 0.000 0.841 13 D CB -0.199 40.596 40.800 -0.008 0.000 0.953 13 D HN 0.116 nan 8.370 nan 0.000 0.478 14 A N 0.754 123.605 122.820 0.052 0.000 1.873 14 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 14 A C 2.334 180.021 177.584 0.171 0.000 1.186 14 A CA 0.853 52.949 52.037 0.097 0.000 0.616 14 A CB -0.796 18.226 19.000 0.035 0.000 0.823 14 A HN 0.195 nan 8.150 nan 0.000 0.442 15 L N -0.732 120.571 121.223 0.133 0.000 2.042 15 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 15 L C 3.089 180.026 176.870 0.113 0.000 1.076 15 L CA 1.133 56.058 54.840 0.143 0.000 0.749 15 L CB -0.631 41.501 42.059 0.123 0.000 0.893 15 L HN 0.455 nan 8.230 nan 0.000 0.432 16 A N -0.147 122.736 122.820 0.105 0.000 1.902 16 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 16 A C 2.168 179.828 177.584 0.127 0.000 1.181 16 A CA 1.365 53.453 52.037 0.085 0.000 0.623 16 A CB -0.805 18.240 19.000 0.075 0.000 0.818 16 A HN 0.378 nan 8.150 nan 0.000 0.443 17 F N 0.768 120.734 119.950 0.026 0.000 2.120 17 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 17 F C 1.740 177.578 175.800 0.063 0.000 1.095 17 F CA 1.676 59.710 58.000 0.057 0.000 1.249 17 F CB -0.365 38.663 39.000 0.046 0.000 0.995 17 F HN 0.134 nan 8.300 nan 0.000 0.480 18 L N -0.722 120.510 121.223 0.014 0.000 2.551 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.228 18 L C 1.985 178.738 176.870 -0.195 0.000 1.153 18 L CA 0.787 55.566 54.840 -0.101 0.000 0.851 18 L CB -0.572 41.531 42.059 0.072 0.000 0.959 18 L HN 0.075 nan 8.230 nan 0.000 0.451 19 S N -1.599 114.008 115.700 -0.155 0.000 2.492 19 S HA 0.050 4.519 4.470 -0.000 0.000 0.218 19 S C 0.595 175.013 174.600 -0.302 0.000 1.016 19 S CA -0.161 57.913 58.200 -0.211 0.000 0.916 19 S CB 0.108 63.236 63.200 -0.121 0.000 0.791 19 S HN 0.389 nan 8.310 nan 0.000 0.513 20 E N 1.787 121.818 120.200 -0.282 0.000 2.415 20 E HA 0.050 4.400 4.350 -0.000 0.000 0.262 20 E C 0.150 176.392 176.600 -0.597 0.000 1.038 20 E CA 0.011 56.182 56.400 -0.382 0.000 0.921 20 E CB 0.436 29.970 29.700 -0.277 0.000 0.950 20 E HN 0.109 nan 8.360 nan 0.000 0.438 21 R N 2.924 123.034 120.500 -0.651 0.000 2.429 21 R HA 0.107 4.447 4.340 -0.000 0.000 0.302 21 R C -1.045 174.932 176.300 -0.538 0.000 1.268 21 R CA 0.221 55.977 56.100 -0.572 0.000 1.090 21 R CB -0.222 29.855 30.300 -0.372 0.000 1.102 21 R HN 0.501 nan 8.270 nan 0.000 0.522 22 H N 1.710 120.765 119.070 -0.026 0.000 2.895 22 H HA 0.298 4.853 4.556 -0.000 0.000 0.373 22 H C -0.321 175.134 175.328 0.212 0.000 1.174 22 H CA -0.975 55.118 56.048 0.075 0.000 1.144 22 H CB 1.617 31.373 29.762 -0.009 0.000 1.793 22 H HN 0.188 nan 8.280 nan 0.000 0.551 23 L N 1.090 122.499 121.223 0.310 0.000 2.475 23 L HA 0.592 4.932 4.340 -0.000 0.000 0.253 23 L C 0.460 177.492 176.870 0.271 0.000 1.198 23 L CA -0.297 54.690 54.840 0.246 0.000 0.814 23 L CB 0.519 42.662 42.059 0.140 0.000 1.134 23 L HN 0.721 nan 8.230 nan 0.000 0.478 27 T N 3.446 117.988 114.554 -0.020 0.000 2.749 27 T HA 0.756 5.106 4.350 -0.000 0.000 0.287 27 T C 0.056 174.775 174.700 0.033 0.000 0.970 27 T CA 0.173 62.273 62.100 -0.000 0.000 0.980 27 T CB 0.991 69.854 68.868 -0.010 0.000 0.924 27 T HN 0.791 nan 8.240 nan 0.000 0.456 28 T N 1.062 115.663 114.554 0.078 0.000 2.858 28 T HA 0.778 5.127 4.350 -0.000 0.000 0.285 28 T C -0.565 174.180 174.700 0.075 0.000 1.052 28 T CA -1.057 61.088 62.100 0.075 0.000 1.009 28 T CB 0.893 69.813 68.868 0.087 0.000 1.241 28 T HN 0.336 nan 8.240 nan 0.000 0.542 29 L N 1.099 122.349 121.223 0.045 0.000 2.317 29 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 29 L C 0.853 177.733 176.870 0.016 0.000 1.024 29 L CA -1.168 53.693 54.840 0.035 0.000 0.810 29 L CB 1.585 43.656 42.059 0.020 0.000 1.240 29 L HN 0.597 nan 8.230 nan 0.000 0.427 30 R N 1.179 121.689 120.500 0.017 0.000 2.738 30 R HA 0.247 4.587 4.340 -0.000 0.000 0.275 30 R C 1.172 177.466 176.300 -0.009 0.000 1.121 30 R CA 0.123 56.215 56.100 -0.012 0.000 1.207 30 R CB 0.396 30.694 30.300 -0.003 0.000 1.141 30 R HN 0.815 nan 8.270 nan 0.000 0.571 31 A N 1.285 124.095 122.820 -0.017 0.000 1.978 31 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 31 A C 1.266 178.847 177.584 -0.005 0.000 1.170 31 A CA 1.999 54.030 52.037 -0.011 0.000 0.636 31 A CB -0.505 18.486 19.000 -0.014 0.000 0.810 31 A HN 0.838 nan 8.150 nan 0.000 0.448 32 D N -2.217 118.181 120.400 -0.003 0.000 2.328 32 D HA 0.046 4.685 4.640 -0.000 0.000 0.221 32 D C 0.382 176.684 176.300 0.004 0.000 1.072 32 D CA 0.372 54.373 54.000 0.001 0.000 0.850 32 D CB -1.083 39.718 40.800 0.001 0.000 0.922 32 D HN 0.555 nan 8.370 nan 0.000 0.516 33 N N -1.058 117.646 118.700 0.006 0.000 2.965 33 N HA -0.199 4.541 4.740 -0.000 0.000 0.232 33 N C -0.713 174.805 175.510 0.014 0.000 0.913 33 N CA 0.840 53.895 53.050 0.009 0.000 0.981 33 N CB -1.253 37.237 38.487 0.006 0.000 1.077 33 N HN 0.395 nan 8.380 nan 0.000 0.589 34 S N 0.442 116.152 115.700 0.017 0.000 2.549 34 S HA 0.425 4.895 4.470 -0.000 0.000 0.279 34 S C -2.487 172.136 174.600 0.038 0.000 1.321 34 S CA -1.084 57.129 58.200 0.023 0.000 1.054 34 S CB 1.214 64.428 63.200 0.023 0.000 0.899 34 S HN -0.042 nan 8.310 nan 0.000 0.497 35 P HA 0.156 nan 4.420 nan 0.000 0.276 35 P C -0.645 176.704 177.300 0.082 0.000 1.230 35 P CA -0.019 63.109 63.100 0.047 0.000 0.776 35 P CB 0.237 31.946 31.700 0.016 0.000 0.888 36 H N 3.279 122.345 119.070 -0.007 0.000 2.541 36 H HA 0.389 4.945 4.556 -0.000 0.000 0.316 36 H C -1.404 173.919 175.328 -0.008 0.000 1.043 36 H CA -0.685 55.359 56.048 -0.007 0.000 1.232 36 H CB 0.731 30.490 29.762 -0.005 0.000 1.406 36 H HN 0.067 nan 8.280 nan 0.000 0.469 37 V N 7.136 126.856 119.914 -0.322 0.000 2.409 37 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 37 V C -0.115 175.808 176.094 -0.285 0.000 1.017 37 V CA -0.731 61.434 62.300 -0.225 0.000 0.841 37 V CB 1.163 32.917 31.823 -0.115 0.000 1.003 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 V N 1.721 121.491 119.914 -0.239 0.000 2.962 38 V HA 1.022 5.142 4.120 -0.000 0.000 0.313 38 V C 0.171 176.227 176.094 -0.064 0.000 1.099 38 V CA -1.007 61.193 62.300 -0.167 0.000 0.971 38 V CB 1.937 33.652 31.823 -0.180 0.000 1.028 38 V HN 1.020 nan 8.190 nan 0.000 0.430 39 A N 2.459 125.260 122.820 -0.032 0.000 2.401 39 A HA 0.808 5.128 4.320 -0.000 0.000 0.259 39 A C 0.075 177.674 177.584 0.025 0.000 1.103 39 A CA 0.258 52.299 52.037 0.007 0.000 0.789 39 A CB 0.420 19.429 19.000 0.016 0.000 1.035 39 A HN 2.316 nan 8.150 nan 0.000 0.491 40 V N -0.264 119.685 119.914 0.059 0.000 3.114 40 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 40 V C 0.280 176.449 176.094 0.124 0.000 1.168 40 V CA -0.287 62.060 62.300 0.077 0.000 1.015 40 V CB 1.245 33.127 31.823 0.098 0.000 1.050 40 V HN 1.412 nan 8.190 nan 0.000 0.433 41 G N 1.109 109.938 108.800 0.048 0.000 2.507 41 G HA2 0.719 4.679 3.960 -0.000 0.000 0.271 41 G HA3 0.719 4.679 3.960 -0.000 0.000 0.271 41 G C -1.010 174.110 174.900 0.366 0.000 1.189 41 G CA -0.114 44.972 45.100 -0.025 0.000 0.859 41 G HN 1.688 nan 8.290 nan 0.000 0.542 42 F N -0.840 119.293 119.950 0.305 0.000 2.685 42 F HA 0.820 5.347 4.527 -0.000 0.000 0.315 42 F C -0.336 175.660 175.800 0.328 0.000 1.126 42 F CA -1.100 57.072 58.000 0.287 0.000 0.950 42 F CB 1.494 40.609 39.000 0.192 0.000 1.360 42 F HN 0.722 nan 8.300 nan 0.000 0.469 43 T N -0.557 114.131 114.554 0.224 0.000 2.907 43 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 43 T C -1.643 173.233 174.700 0.295 0.000 1.043 43 T CA -0.587 61.543 62.100 0.051 0.000 1.003 43 T CB 1.987 70.911 68.868 0.094 0.000 1.084 43 T HN 0.929 nan 8.240 nan 0.000 0.483 44 F N 1.861 121.828 119.950 0.029 0.000 2.536 44 F HA 0.440 4.966 4.527 -0.001 0.000 0.322 44 F C -0.979 174.853 175.800 0.053 0.000 1.144 44 F CA -0.797 57.283 58.000 0.134 0.000 0.924 44 F CB 1.608 40.737 39.000 0.216 0.000 1.181 44 F HN 0.666 nan 8.300 nan 0.000 0.438 45 D N 8.279 128.305 120.400 -0.624 0.000 2.347 45 D HA 0.294 4.934 4.640 -0.000 0.000 0.235 45 D C -2.059 173.668 176.300 -0.954 0.000 1.149 45 D CA -2.322 51.338 54.000 -0.566 0.000 0.850 45 D CB 2.116 42.723 40.800 -0.323 0.000 1.061 45 D HN 0.267 nan 8.370 nan 0.000 0.487 46 P HA -0.091 nan 4.420 nan 0.000 0.221 46 P C 1.096 178.129 177.300 -0.445 0.000 1.150 46 P CA 0.848 63.688 63.100 -0.434 0.000 0.800 46 P CB 0.470 32.123 31.700 -0.078 0.000 0.787 47 K N 0.116 120.278 120.400 -0.397 0.000 2.031 47 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 47 K C 1.793 178.081 176.600 -0.520 0.000 1.049 47 K CA 2.155 58.226 56.287 -0.360 0.000 0.939 47 K CB -1.277 31.098 32.500 -0.207 0.000 0.717 47 K HN 0.161 nan 8.250 nan 0.000 0.438 48 T N -3.291 110.991 114.554 -0.453 0.000 3.065 48 T HA 0.080 4.430 4.350 -0.000 0.000 0.252 48 T C -0.048 174.497 174.700 -0.259 0.000 1.099 48 T CA 0.485 62.401 62.100 -0.306 0.000 1.063 48 T CB -0.526 68.248 68.868 -0.157 0.000 0.948 48 T HN 0.497 nan 8.240 nan 0.000 0.506 49 H N 0.089 119.042 119.070 -0.195 0.000 2.992 49 H HA -0.100 4.455 4.556 -0.001 0.000 0.266 49 H C -0.499 174.853 175.328 0.040 0.000 1.200 49 H CA 0.519 56.522 56.048 -0.074 0.000 1.135 49 H CB -2.530 27.306 29.762 0.124 0.000 1.282 49 H HN 0.493 nan 8.280 nan 0.000 0.351 50 I N 0.996 121.546 120.570 -0.033 0.000 2.325 50 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 50 I C 0.815 177.026 176.117 0.157 0.000 1.019 50 I CA -0.263 61.086 61.300 0.081 0.000 1.302 50 I CB 1.219 39.236 38.000 0.029 0.000 1.401 50 I HN 0.348 nan 8.210 nan 0.000 0.485 51 A N 7.491 130.502 122.820 0.319 0.000 2.303 51 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 51 A C -0.260 177.491 177.584 0.278 0.000 1.149 51 A CA -0.605 51.683 52.037 0.419 0.000 0.822 51 A CB 0.771 20.044 19.000 0.454 0.000 1.131 51 A HN 0.767 nan 8.150 nan 0.000 0.493 52 R N 0.615 121.300 120.500 0.309 0.000 2.628 52 R HA 0.600 4.939 4.340 -0.000 0.000 0.288 52 R C -1.726 174.734 176.300 0.266 0.000 0.980 52 R CA -0.624 55.611 56.100 0.226 0.000 0.891 52 R CB 2.471 32.874 30.300 0.172 0.000 1.188 52 R HN 0.446 nan 8.270 nan 0.000 0.450 53 V N 4.815 124.841 119.914 0.186 0.000 2.487 53 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 53 V C 0.110 176.253 176.094 0.081 0.000 1.028 53 V CA -0.860 61.538 62.300 0.163 0.000 0.860 53 V CB 1.689 33.590 31.823 0.130 0.000 0.991 53 V HN 0.633 nan 8.190 nan 0.000 0.427 54 I N 2.128 122.714 120.570 0.027 0.000 2.440 54 I HA 0.868 5.037 4.170 -0.000 0.000 0.294 54 I C -0.016 176.059 176.117 -0.071 0.000 0.995 54 I CA 0.217 61.485 61.300 -0.053 0.000 1.306 54 I CB 1.728 39.638 38.000 -0.150 0.000 1.407 54 I HN 0.635 nan 8.210 nan 0.000 0.501 55 T N 2.466 116.989 114.554 -0.052 0.000 2.792 55 T HA 0.366 4.716 4.350 -0.000 0.000 0.303 55 T C -0.582 174.096 174.700 -0.038 0.000 1.310 55 T CA -0.373 61.702 62.100 -0.041 0.000 1.007 55 T CB 1.881 70.743 68.868 -0.009 0.000 1.335 55 T HN 0.776 nan 8.240 nan 0.000 0.504 56 T N 1.973 116.508 114.554 -0.031 0.000 2.869 56 T HA 0.523 4.872 4.350 -0.000 0.000 0.295 56 T C 0.849 175.538 174.700 -0.017 0.000 0.987 56 T CA 0.066 62.151 62.100 -0.026 0.000 1.109 56 T CB 0.651 69.505 68.868 -0.023 0.000 0.932 56 T HN 0.892 nan 8.240 nan 0.000 0.518 57 G N 0.823 109.613 108.800 -0.016 0.000 2.287 57 G HA2 0.339 4.299 3.960 -0.000 0.000 0.235 57 G HA3 0.339 4.299 3.960 -0.000 0.000 0.235 57 G C 1.187 176.079 174.900 -0.013 0.000 1.258 57 G CA 0.019 45.111 45.100 -0.012 0.000 0.884 57 G HN 1.387 nan 8.290 nan 0.000 0.518 58 G N 0.583 109.375 108.800 -0.014 0.000 2.179 58 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.260 58 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.260 58 G C 0.874 175.761 174.900 -0.022 0.000 0.977 58 G CA 1.014 46.104 45.100 -0.018 0.000 0.641 58 G HN 2.070 nan 8.290 nan 0.000 0.533 59 S N -0.615 115.074 115.700 -0.018 0.000 2.576 59 S HA 0.347 4.817 4.470 -0.000 0.000 0.272 59 S C 1.299 175.873 174.600 -0.044 0.000 1.352 59 S CA 0.820 59.010 58.200 -0.018 0.000 1.021 59 S CB 1.409 64.609 63.200 -0.000 0.000 0.887 59 S HN 0.579 nan 8.310 nan 0.000 0.542 60 Q N 1.281 121.037 119.800 -0.073 0.000 2.084 60 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 60 Q C 1.933 177.825 176.000 -0.180 0.000 0.978 60 Q CA 1.670 57.354 55.803 -0.198 0.000 0.844 60 Q CB -0.206 28.284 28.738 -0.414 0.000 0.898 60 Q HN 0.811 nan 8.270 nan 0.000 0.426 61 K N -0.157 120.220 120.400 -0.039 0.000 2.044 61 K HA -0.199 4.120 4.320 -0.000 0.000 0.210 61 K C 2.076 178.681 176.600 0.007 0.000 1.049 61 K CA 1.421 57.733 56.287 0.043 0.000 0.927 61 K CB -0.264 32.291 32.500 0.091 0.000 0.713 61 K HN 0.262 nan 8.250 nan 0.000 0.443 62 A N 0.944 123.762 122.820 -0.003 0.000 1.898 62 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 62 A C 2.410 179.984 177.584 -0.015 0.000 1.181 62 A CA 1.269 53.304 52.037 -0.003 0.000 0.620 62 A CB -0.596 18.401 19.000 -0.004 0.000 0.819 62 A HN 0.074 nan 8.150 nan 0.000 0.442 63 V N 0.957 120.850 119.914 -0.035 0.000 2.295 63 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 63 V C 2.193 178.264 176.094 -0.038 0.000 1.049 63 V CA 2.364 64.640 62.300 -0.039 0.000 1.024 63 V CB -1.175 30.615 31.823 -0.055 0.000 0.648 63 V HN 0.655 nan 8.190 nan 0.000 0.447 64 N N 0.211 118.878 118.700 -0.055 0.000 2.120 64 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 64 N C 1.943 177.448 175.510 -0.008 0.000 1.024 64 N CA 1.198 54.225 53.050 -0.038 0.000 0.852 64 N CB -0.293 38.166 38.487 -0.047 0.000 1.003 64 N HN 0.493 nan 8.380 nan 0.000 0.424 65 A N 1.149 123.970 122.820 0.002 0.000 1.877 65 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 65 A C 1.908 179.498 177.584 0.010 0.000 1.186 65 A CA 1.855 53.900 52.037 0.014 0.000 0.620 65 A CB -0.654 18.360 19.000 0.022 0.000 0.822 65 A HN 0.313 nan 8.150 nan 0.000 0.443 66 D N -1.068 119.334 120.400 0.004 0.000 2.117 66 D HA -0.175 4.464 4.640 -0.000 0.000 0.197 66 D C 2.178 178.479 176.300 0.001 0.000 0.987 66 D CA 1.457 55.459 54.000 0.003 0.000 0.829 66 D CB -0.118 40.681 40.800 -0.001 0.000 0.961 66 D HN 0.361 nan 8.370 nan 0.000 0.460 67 R N -0.431 120.067 120.500 -0.004 0.000 2.075 67 R HA 0.044 4.383 4.340 -0.000 0.000 0.226 67 R C 1.565 177.865 176.300 -0.001 0.000 1.114 67 R CA 1.295 57.392 56.100 -0.005 0.000 0.972 67 R CB -0.013 30.280 30.300 -0.012 0.000 0.869 67 R HN 0.123 nan 8.270 nan 0.000 0.437 68 S N -1.537 114.164 115.700 0.001 0.000 2.497 68 S HA 0.179 4.649 4.470 -0.000 0.000 0.218 68 S C 0.864 175.469 174.600 0.009 0.000 1.023 68 S CA 0.508 58.710 58.200 0.005 0.000 0.913 68 S CB 1.244 64.447 63.200 0.005 0.000 0.800 68 S HN 0.647 nan 8.310 nan 0.000 0.505 69 G N 1.453 110.260 108.800 0.012 0.000 2.143 69 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.249 69 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.249 69 G C -0.240 174.672 174.900 0.020 0.000 0.981 69 G CA 0.619 45.729 45.100 0.016 0.000 0.665 69 G HN 0.592 nan 8.290 nan 0.000 0.528 70 L N -3.418 117.817 121.223 0.020 0.000 2.359 70 L HA 1.102 5.441 4.340 -0.000 0.000 0.256 70 L C -0.225 176.659 176.870 0.024 0.000 1.026 70 L CA -1.043 53.810 54.840 0.022 0.000 0.828 70 L CB 1.625 43.695 42.059 0.019 0.000 1.406 70 L HN 1.550 nan 8.230 nan 0.000 0.413 71 A N 0.466 123.299 122.820 0.022 0.000 2.608 71 A HA 0.865 5.185 4.320 -0.000 0.000 0.292 71 A C -1.722 175.864 177.584 0.003 0.000 1.066 71 A CA -0.505 51.542 52.037 0.016 0.000 0.676 71 A CB 1.638 20.650 19.000 0.021 0.000 1.277 71 A HN 0.946 nan 8.150 nan 0.000 0.413 72 V N 0.937 120.843 119.914 -0.014 0.000 2.709 72 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 72 V C -0.750 175.293 176.094 -0.086 0.000 1.062 72 V CA -0.381 61.897 62.300 -0.036 0.000 0.901 72 V CB 1.708 33.522 31.823 -0.015 0.000 1.003 72 V HN 0.754 nan 8.190 nan 0.000 0.425 73 L N 3.070 124.196 121.223 -0.162 0.000 2.305 73 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 73 L C -0.155 176.564 176.870 -0.252 0.000 1.013 73 L CA 0.015 54.660 54.840 -0.325 0.000 0.819 73 L CB 2.017 43.659 42.059 -0.695 0.000 1.227 73 L HN 0.653 nan 8.230 nan 0.000 0.417 74 S N 3.135 118.745 115.700 -0.150 0.000 2.605 74 S HA 0.435 4.904 4.470 -0.000 0.000 0.308 74 S C -0.965 173.681 174.600 0.078 0.000 1.113 74 S CA -0.588 57.618 58.200 0.010 0.000 1.049 74 S CB 1.833 65.055 63.200 0.037 0.000 1.001 74 S HN 0.555 nan 8.310 nan 0.000 0.480 75 Q N 2.434 122.357 119.800 0.205 0.000 2.353 75 Q HA 0.776 5.116 4.340 -0.000 0.000 0.268 75 Q C -1.758 174.492 176.000 0.416 0.000 1.045 75 Q CA -0.587 55.371 55.803 0.259 0.000 0.811 75 Q CB 1.889 30.766 28.738 0.233 0.000 1.305 75 Q HN 0.511 nan 8.270 nan 0.000 0.447 76 V N 3.108 123.204 119.914 0.302 0.000 2.686 76 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 76 V C -2.095 174.106 176.094 0.180 0.000 1.065 76 V CA -0.379 62.120 62.300 0.332 0.000 0.894 76 V CB 2.285 34.216 31.823 0.179 0.000 1.004 76 V HN 0.975 nan 8.190 nan 0.000 0.424 77 D N 4.504 125.041 120.400 0.228 0.000 2.686 77 D HA 0.676 5.315 4.640 -0.000 0.000 0.249 77 D C 0.519 176.864 176.300 0.076 0.000 1.260 77 D CA 1.094 55.124 54.000 0.051 0.000 0.910 77 D CB 1.768 42.532 40.800 -0.060 0.000 1.323 77 D HN 1.179 nan 8.370 nan 0.000 0.561 78 G N 3.129 111.954 108.800 0.043 0.000 2.596 78 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.304 78 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.304 78 G C 1.039 175.968 174.900 0.049 0.000 1.189 78 G CA 0.611 45.734 45.100 0.039 0.000 0.986 78 G HN 1.192 nan 8.290 nan 0.000 0.548 79 A N 0.270 123.118 122.820 0.046 0.000 2.308 79 A HA 0.506 4.826 4.320 -0.000 0.000 0.217 79 A C 1.332 178.980 177.584 0.107 0.000 1.216 79 A CA 0.853 52.933 52.037 0.072 0.000 0.864 79 A CB 0.057 19.084 19.000 0.046 0.000 0.902 79 A HN 0.570 nan 8.150 nan 0.000 0.499 80 R N 0.931 121.438 120.500 0.012 0.000 2.308 80 R HA 0.443 4.782 4.340 -0.000 0.000 0.305 80 R C -0.706 175.556 176.300 -0.063 0.000 1.053 80 R CA -0.174 55.806 56.100 -0.198 0.000 0.957 80 R CB 0.752 30.752 30.300 -0.500 0.000 1.022 80 R HN 0.682 nan 8.270 nan 0.000 0.461 81 W N 2.960 124.070 121.300 -0.317 0.000 3.137 81 W HA 0.550 5.210 4.660 0.001 0.000 0.324 81 W C -2.450 174.058 176.519 -0.018 0.000 1.253 81 W CA -1.029 56.279 57.345 -0.062 0.000 1.183 81 W CB 0.723 30.187 29.460 0.007 0.000 1.424 81 W HN 0.368 nan 8.180 nan 0.000 0.566 82 L N 2.242 123.670 121.223 0.340 0.000 2.445 82 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 82 L C -0.298 176.745 176.870 0.287 0.000 0.974 82 L CA -0.678 54.226 54.840 0.108 0.000 0.822 82 L CB 2.517 44.670 42.059 0.158 0.000 1.339 82 L HN 0.408 nan 8.230 nan 0.000 0.409 83 S N 3.062 118.881 115.700 0.198 0.000 2.502 83 S HA 0.682 5.152 4.470 -0.000 0.000 0.304 83 S C -0.687 173.923 174.600 0.015 0.000 1.097 83 S CA -0.558 57.730 58.200 0.146 0.000 1.045 83 S CB 1.464 64.802 63.200 0.230 0.000 1.019 83 S HN 0.337 nan 8.310 nan 0.000 0.481 84 L N 3.337 124.526 121.223 -0.056 0.000 2.294 84 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 84 L C -0.085 176.759 176.870 -0.043 0.000 1.015 84 L CA -0.470 54.320 54.840 -0.083 0.000 0.831 84 L CB 1.134 43.093 42.059 -0.168 0.000 1.217 84 L HN 0.559 nan 8.230 nan 0.000 0.420 85 E N 2.116 122.311 120.200 -0.009 0.000 2.204 85 E HA 0.779 5.129 4.350 -0.000 0.000 0.276 85 E C 0.041 176.654 176.600 0.023 0.000 0.974 85 E CA -0.555 55.849 56.400 0.006 0.000 0.815 85 E CB 2.536 32.244 29.700 0.013 0.000 1.119 85 E HN 0.743 nan 8.360 nan 0.000 0.393 86 G N 1.313 110.130 108.800 0.029 0.000 2.490 86 G HA2 0.249 4.209 3.960 -0.000 0.000 0.308 86 G HA3 0.249 4.209 3.960 -0.000 0.000 0.308 86 G C -1.343 173.580 174.900 0.039 0.000 1.286 86 G CA -0.927 44.197 45.100 0.041 0.000 0.825 86 G HN 0.187 nan 8.290 nan 0.000 0.479 87 R N 0.098 120.625 120.500 0.045 0.000 2.312 87 R HA 0.760 5.100 4.340 -0.000 0.000 0.311 87 R C -0.083 176.243 176.300 0.044 0.000 1.004 87 R CA -0.323 55.800 56.100 0.038 0.000 0.902 87 R CB 1.044 31.365 30.300 0.035 0.000 1.073 87 R HN 0.846 nan 8.270 nan 0.000 0.457 88 A N 1.362 124.204 122.820 0.037 0.000 2.340 88 A HA 0.871 5.191 4.320 -0.000 0.000 0.331 88 A C -0.865 176.739 177.584 0.033 0.000 1.140 88 A CA -0.426 51.635 52.037 0.039 0.000 0.801 88 A CB 1.594 20.616 19.000 0.036 0.000 1.234 88 A HN 0.760 nan 8.150 nan 0.000 0.469 89 A N 0.722 123.563 122.820 0.035 0.000 2.587 89 A HA 0.704 5.023 4.320 -0.000 0.000 0.293 89 A C -1.256 176.344 177.584 0.027 0.000 1.087 89 A CA -0.447 51.606 52.037 0.027 0.000 0.692 89 A CB 1.196 20.212 19.000 0.026 0.000 1.291 89 A HN 1.236 nan 8.150 nan 0.000 0.407 90 V N 2.153 122.079 119.914 0.020 0.000 2.427 90 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 90 V C -0.369 175.735 176.094 0.016 0.000 1.034 90 V CA -0.714 61.597 62.300 0.018 0.000 0.893 90 V CB 1.500 33.330 31.823 0.011 0.000 0.982 90 V HN 0.793 nan 8.190 nan 0.000 0.452 91 N N 2.489 121.200 118.700 0.017 0.000 2.443 91 N HA 0.269 5.009 4.740 -0.000 0.000 0.269 91 N C 0.454 175.970 175.510 0.010 0.000 0.985 91 N CA -0.144 52.915 53.050 0.015 0.000 0.921 91 N CB 2.121 40.619 38.487 0.019 0.000 1.195 91 N HN 0.663 nan 8.380 nan 0.000 0.492 92 S N 1.185 116.889 115.700 0.006 0.000 2.554 92 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 92 S C 0.258 174.859 174.600 0.002 0.000 0.980 92 S CA -0.536 57.666 58.200 0.003 0.000 0.939 92 S CB -0.216 62.984 63.200 0.000 0.000 0.832 92 S HN 0.607 nan 8.310 nan 0.000 0.486 93 D N 2.114 122.517 120.400 0.005 0.000 2.458 93 D HA 0.083 4.722 4.640 -0.000 0.000 0.243 93 D C 1.598 177.900 176.300 0.003 0.000 1.146 93 D CA 0.161 54.163 54.000 0.004 0.000 0.877 93 D CB 0.496 41.299 40.800 0.006 0.000 1.176 93 D HN 0.407 nan 8.370 nan 0.000 0.461 94 I N 0.870 121.441 120.570 0.002 0.000 2.264 94 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 94 I C 0.931 177.050 176.117 0.003 0.000 1.111 94 I CA 1.061 62.361 61.300 0.001 0.000 1.382 94 I CB -0.232 37.768 38.000 0.000 0.000 1.060 94 I HN 0.294 nan 8.210 nan 0.000 0.418 95 D N 2.025 122.427 120.400 0.004 0.000 2.117 95 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 95 D C 2.442 178.746 176.300 0.007 0.000 0.982 95 D CA 1.772 55.775 54.000 0.005 0.000 0.828 95 D CB -0.129 40.674 40.800 0.004 0.000 0.967 95 D HN 0.551 nan 8.370 nan 0.000 0.464 96 A N 0.969 123.794 122.820 0.008 0.000 1.902 96 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 96 A C 2.576 180.168 177.584 0.015 0.000 1.181 96 A CA 1.161 53.205 52.037 0.012 0.000 0.623 96 A CB -0.747 18.261 19.000 0.013 0.000 0.818 96 A HN 0.135 nan 8.150 nan 0.000 0.443 97 V N 0.203 120.123 119.914 0.010 0.000 2.295 97 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 97 V C 2.662 178.761 176.094 0.009 0.000 1.049 97 V CA 2.272 64.576 62.300 0.006 0.000 1.024 97 V CB -0.836 30.986 31.823 -0.002 0.000 0.648 97 V HN 0.703 nan 8.190 nan 0.000 0.447 98 R N 0.339 120.845 120.500 0.009 0.000 2.083 98 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 98 R C 2.120 178.432 176.300 0.021 0.000 1.137 98 R CA 2.484 58.592 56.100 0.013 0.000 0.951 98 R CB -0.536 29.770 30.300 0.010 0.000 0.851 98 R HN 0.621 nan 8.270 nan 0.000 0.434 99 D N -0.223 120.189 120.400 0.020 0.000 2.117 99 D HA -0.115 4.524 4.640 -0.000 0.000 0.197 99 D C 1.768 178.091 176.300 0.039 0.000 0.987 99 D CA 1.681 55.694 54.000 0.023 0.000 0.829 99 D CB -0.056 40.753 40.800 0.015 0.000 0.961 99 D HN 0.387 nan 8.370 nan 0.000 0.460 100 A N 0.234 123.080 122.820 0.044 0.000 1.933 100 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 100 A C 2.105 179.748 177.584 0.099 0.000 1.175 100 A CA 1.558 53.638 52.037 0.070 0.000 0.628 100 A CB -0.637 18.398 19.000 0.059 0.000 0.814 100 A HN 0.331 nan 8.150 nan 0.000 0.444 101 E N -0.161 120.078 120.200 0.064 0.000 2.077 101 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 101 E C 1.915 178.597 176.600 0.137 0.000 0.989 101 E CA 1.213 57.659 56.400 0.077 0.000 0.800 101 E CB -0.265 29.453 29.700 0.030 0.000 0.746 101 E HN 0.639 nan 8.360 nan 0.000 0.452 102 L N 0.289 121.566 121.223 0.089 0.000 2.109 102 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 102 L C 2.514 179.430 176.870 0.077 0.000 1.086 102 L CA 0.958 55.842 54.840 0.074 0.000 0.760 102 L CB -0.337 41.746 42.059 0.040 0.000 0.910 102 L HN 0.050 nan 8.230 nan 0.000 0.437 103 R N -0.851 119.698 120.500 0.081 0.000 2.081 103 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 103 R C 2.302 178.662 176.300 0.100 0.000 1.131 103 R CA 1.799 57.937 56.100 0.064 0.000 0.960 103 R CB -0.596 29.742 30.300 0.063 0.000 0.856 103 R HN 0.267 nan 8.270 nan 0.000 0.436 104 Y N 1.271 121.609 120.300 0.063 0.000 2.145 104 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 104 Y C 2.336 178.319 175.900 0.138 0.000 1.145 104 Y CA 1.510 59.693 58.100 0.139 0.000 1.148 104 Y CB -0.321 38.209 38.460 0.116 0.000 0.981 104 Y HN 0.062 nan 8.280 nan 0.000 0.507 105 A N 0.046 122.994 122.820 0.214 0.000 1.972 105 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 105 A C 2.233 179.798 177.584 -0.031 0.000 1.169 105 A CA 1.786 53.885 52.037 0.103 0.000 0.635 105 A CB -0.908 18.163 19.000 0.119 0.000 0.810 105 A HN 0.689 nan 8.150 nan 0.000 0.446 106 Q N -0.862 118.910 119.800 -0.047 0.000 2.124 106 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 106 Q C 2.280 178.163 176.000 -0.195 0.000 0.977 106 Q CA 1.828 57.574 55.803 -0.096 0.000 0.850 106 Q CB -0.057 28.637 28.738 -0.073 0.000 0.901 106 Q HN 0.712 nan 8.270 nan 0.000 0.429 107 R N -1.865 118.448 120.500 -0.311 0.000 2.146 107 R HA 0.016 4.356 4.340 -0.000 0.000 0.206 107 R C 0.638 176.475 176.300 -0.772 0.000 1.049 107 R CA 0.520 56.268 56.100 -0.586 0.000 1.029 107 R CB 0.269 30.087 30.300 -0.804 0.000 0.949 107 R HN 0.199 nan 8.270 nan 0.000 0.471 108 Y N -0.377 119.663 120.300 -0.434 0.000 2.901 108 Y HA 0.353 4.903 4.550 0.000 0.000 0.160 108 Y C 0.297 176.055 175.900 -0.238 0.000 0.910 108 Y CA -0.296 57.546 58.100 -0.430 0.000 1.697 108 Y CB 0.294 38.253 38.460 -0.835 0.000 1.198 108 Y HN -0.153 nan 8.280 nan 0.000 0.416 109 R N -1.114 119.404 120.500 0.030 0.000 2.733 109 R HA 0.369 4.709 4.340 -0.000 0.000 0.272 109 R C -1.478 174.935 176.300 0.188 0.000 1.029 109 R CA -0.857 55.293 56.100 0.084 0.000 0.888 109 R CB 0.701 31.050 30.300 0.082 0.000 1.251 109 R HN 0.055 nan 8.270 nan 0.000 0.464 110 T N 3.804 118.438 114.554 0.133 0.000 2.822 110 T HA 0.103 4.453 4.350 -0.000 0.000 0.288 110 T C -1.899 172.895 174.700 0.157 0.000 0.991 110 T CA -0.199 61.984 62.100 0.137 0.000 1.176 110 T CB 0.049 68.962 68.868 0.075 0.000 0.951 110 T HN 0.364 nan 8.240 nan 0.000 0.526 111 P HA 0.177 nan 4.420 nan 0.000 0.274 111 P C 0.076 177.381 177.300 0.008 0.000 1.231 111 P CA -0.732 62.391 63.100 0.038 0.000 0.790 111 P CB 0.673 32.291 31.700 -0.137 0.000 0.951 112 R N 2.740 123.234 120.500 -0.011 0.000 2.585 112 R HA 0.106 4.446 4.340 -0.000 0.000 0.275 112 R C -1.900 174.386 176.300 -0.022 0.000 1.018 112 R CA -0.939 55.155 56.100 -0.011 0.000 1.072 112 R CB -0.657 29.634 30.300 -0.015 0.000 0.953 112 R HN 0.358 nan 8.270 nan 0.000 0.419 113 P HA 0.030 nan 4.420 nan 0.000 0.266 113 P C -1.162 176.125 177.300 -0.020 0.000 1.195 113 P CA 0.261 63.353 63.100 -0.014 0.000 0.768 113 P CB 0.473 32.169 31.700 -0.006 0.000 0.838 114 N N 3.193 121.878 118.700 -0.024 0.000 2.875 114 N HA 0.183 4.923 4.740 -0.000 0.000 0.253 114 N C -2.484 173.013 175.510 -0.022 0.000 1.296 114 N CA -1.601 51.433 53.050 -0.026 0.000 0.816 114 N CB 0.661 39.125 38.487 -0.039 0.000 1.504 114 N HN -0.008 nan 8.380 nan 0.000 0.582 115 P HA 0.070 nan 4.420 nan 0.000 0.228 115 P C 0.649 177.941 177.300 -0.014 0.000 1.151 115 P CA 0.817 63.909 63.100 -0.013 0.000 0.770 115 P CB 0.330 32.024 31.700 -0.009 0.000 0.786 116 R N -1.070 119.420 120.500 -0.016 0.000 2.317 116 R HA 0.123 4.462 4.340 -0.000 0.000 0.208 116 R C 1.024 177.312 176.300 -0.020 0.000 0.914 116 R CA -0.313 55.778 56.100 -0.016 0.000 1.060 116 R CB -0.029 30.262 30.300 -0.016 0.000 1.015 116 R HN 0.144 nan 8.270 nan 0.000 0.498 117 R N 1.628 122.112 120.500 -0.026 0.000 2.570 117 R HA 0.060 4.400 4.340 -0.000 0.000 0.277 117 R C -0.186 176.101 176.300 -0.022 0.000 1.039 117 R CA 0.069 56.150 56.100 -0.033 0.000 1.065 117 R CB 0.582 30.853 30.300 -0.047 0.000 0.964 117 R HN -0.054 nan 8.270 nan 0.000 0.428 118 V N 1.143 121.045 119.914 -0.020 0.000 3.126 118 V HA 0.707 4.826 4.120 -0.000 0.000 0.314 118 V C -0.858 175.234 176.094 -0.004 0.000 1.138 118 V CA -0.940 61.355 62.300 -0.008 0.000 1.034 118 V CB 2.222 34.043 31.823 -0.004 0.000 1.075 118 V HN 0.453 nan 8.190 nan 0.000 0.442 119 V N 2.258 122.178 119.914 0.010 0.000 2.448 119 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 119 V C -0.116 175.999 176.094 0.034 0.000 1.025 119 V CA -0.397 61.918 62.300 0.025 0.000 0.859 119 V CB 1.350 33.193 31.823 0.033 0.000 0.988 119 V HN 0.773 nan 8.190 nan 0.000 0.431 120 I N 4.179 124.777 120.570 0.046 0.000 2.322 120 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 120 I C 0.373 176.534 176.117 0.072 0.000 1.060 120 I CA 0.111 61.443 61.300 0.053 0.000 1.309 120 I CB 0.608 38.641 38.000 0.054 0.000 1.415 120 I HN 0.667 nan 8.210 nan 0.000 0.492 121 E N 5.882 126.121 120.200 0.065 0.000 2.156 121 E HA 0.458 4.808 4.350 -0.000 0.000 0.279 121 E C -1.139 175.509 176.600 0.080 0.000 0.965 121 E CA -0.625 55.822 56.400 0.078 0.000 0.789 121 E CB 2.277 32.014 29.700 0.061 0.000 1.098 121 E HN 0.277 nan 8.360 nan 0.000 0.397 122 V N 3.297 123.274 119.914 0.106 0.000 2.409 122 V HA 0.153 4.272 4.120 -0.000 0.000 0.291 122 V C -0.334 175.837 176.094 0.129 0.000 1.020 122 V CA -0.936 61.426 62.300 0.103 0.000 0.848 122 V CB 1.443 33.323 31.823 0.096 0.000 0.990 122 V HN 0.592 nan 8.190 nan 0.000 0.430 123 Q N 4.671 124.534 119.800 0.106 0.000 2.389 123 Q HA 0.352 4.692 4.340 -0.000 0.000 0.244 123 Q C -0.497 175.579 176.000 0.128 0.000 1.056 123 Q CA -0.203 55.672 55.803 0.121 0.000 0.908 123 Q CB 0.445 29.235 28.738 0.087 0.000 1.273 123 Q HN 0.568 nan 8.270 nan 0.000 0.471 124 I N 3.993 124.679 120.570 0.194 0.000 2.533 124 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 124 I C 0.951 177.120 176.117 0.086 0.000 1.109 124 I CA 0.694 62.092 61.300 0.164 0.000 1.412 124 I CB 0.746 38.909 38.000 0.272 0.000 1.396 124 I HN 0.816 nan 8.210 nan 0.000 0.543 125 E N 4.657 124.881 120.200 0.040 0.000 2.364 125 E HA 0.164 4.513 4.350 -0.000 0.000 0.203 125 E C 0.617 177.210 176.600 -0.011 0.000 0.888 125 E CA 0.042 56.444 56.400 0.004 0.000 0.989 125 E CB 0.975 30.681 29.700 0.009 0.000 0.985 125 E HN 0.435 nan 8.360 nan 0.000 0.499 126 R N 0.910 121.409 120.500 -0.002 0.000 2.621 126 R HA 0.445 4.785 4.340 -0.000 0.000 0.284 126 R C -1.761 174.529 176.300 -0.017 0.000 0.998 126 R CA -0.397 55.697 56.100 -0.010 0.000 0.895 126 R CB 2.097 32.397 30.300 0.000 0.000 1.195 126 R HN -0.149 nan 8.270 nan 0.000 0.450 127 V N 5.810 125.705 119.914 -0.032 0.000 2.531 127 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 127 V C -0.269 175.786 176.094 -0.066 0.000 1.034 127 V CA -0.745 61.522 62.300 -0.055 0.000 0.865 127 V CB 1.751 33.526 31.823 -0.079 0.000 0.995 127 V HN 0.615 nan 8.190 nan 0.000 0.424 128 L N 3.823 125.011 121.223 -0.060 0.000 2.334 128 L HA 1.056 5.396 4.340 -0.000 0.000 0.270 128 L C 0.621 177.228 176.870 -0.439 0.000 1.018 128 L CA -0.321 54.454 54.840 -0.108 0.000 0.811 128 L CB 2.043 44.177 42.059 0.125 0.000 1.271 128 L HN 0.840 nan 8.230 nan 0.000 0.443 129 G N -0.259 108.009 108.800 -0.887 0.000 2.342 129 G HA2 0.303 4.263 3.960 -0.000 0.000 0.297 129 G HA3 0.303 4.263 3.960 -0.000 0.000 0.297 129 G C -1.248 172.754 174.900 -1.497 0.000 1.313 129 G CA -0.380 43.669 45.100 -1.752 0.000 0.830 129 G HN 0.633 nan 8.290 nan 0.000 0.506 130 S N -0.273 114.487 115.700 -1.567 0.000 2.573 130 S HA 0.481 4.950 4.470 -0.000 0.000 0.277 130 S C 1.712 176.076 174.600 -0.394 0.000 1.346 130 S CA 0.688 58.481 58.200 -0.677 0.000 1.034 130 S CB 1.564 64.499 63.200 -0.443 0.000 0.879 130 S HN 2.003 nan 8.310 nan 0.000 0.528 131 A N 1.848 124.546 122.820 -0.204 0.000 1.972 131 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 131 A C 1.911 179.411 177.584 -0.139 0.000 1.169 131 A CA 1.459 53.410 52.037 -0.143 0.000 0.635 131 A CB -0.940 18.015 19.000 -0.075 0.000 0.810 131 A HN 0.996 nan 8.150 nan 0.000 0.446 132 D N 0.084 120.397 120.400 -0.146 0.000 2.309 132 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 132 D C 1.460 177.669 176.300 -0.153 0.000 0.968 132 D CA 0.911 54.834 54.000 -0.129 0.000 0.882 132 D CB -0.317 40.411 40.800 -0.119 0.000 0.918 132 D HN 0.520 nan 8.370 nan 0.000 0.503 133 L N -0.722 120.373 121.223 -0.213 0.000 2.609 133 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 133 L C 0.576 177.351 176.870 -0.158 0.000 1.087 133 L CA -0.235 54.481 54.840 -0.205 0.000 0.874 133 L CB 0.486 42.358 42.059 -0.311 0.000 1.114 133 L HN -0.034 nan 8.230 nan 0.000 0.488 134 L N 1.408 122.531 121.223 -0.166 0.000 2.289 134 L HA 0.362 4.702 4.340 -0.000 0.000 0.285 134 L C -0.467 176.355 176.870 -0.080 0.000 1.049 134 L CA 0.547 55.312 54.840 -0.124 0.000 0.804 134 L CB 0.739 42.710 42.059 -0.146 0.000 1.195 134 L HN 0.178 nan 8.230 nan 0.000 0.428 135 D N 0.000 120.368 120.400 -0.053 0.000 6.856 135 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 135 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 135 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683