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 1k8a_1_H DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.036 177.300 -0.440 0.000 1.155 1 P CA 0.000 62.769 63.100 -0.552 0.000 0.800 1 P CB 0.000 31.500 31.700 -0.333 0.000 0.726 2 V N -0.698 119.004 119.914 -0.353 0.000 2.951 2 V HA -0.002 4.118 4.120 0.000 0.000 0.255 2 V C 1.780 177.825 176.094 -0.083 0.000 1.088 2 V CA 1.738 63.951 62.300 -0.144 0.000 1.109 2 V CB -1.158 30.650 31.823 -0.025 0.000 0.724 2 V HN 0.465 nan 8.190 nan 0.000 0.471 3 Y N -0.525 119.714 120.300 -0.102 0.000 2.485 3 Y HA 0.738 5.288 4.550 0.000 0.000 0.260 3 Y C 0.381 176.216 175.900 -0.109 0.000 1.173 3 Y CA -1.105 56.952 58.100 -0.073 0.000 1.252 3 Y CB -0.624 37.798 38.460 -0.062 0.000 1.123 3 Y HN 0.010 nan 8.280 nan 0.000 0.524 4 V N 2.669 122.277 119.914 -0.511 0.000 2.328 4 V HA 0.198 4.318 4.120 0.000 0.000 0.278 4 V C -0.285 175.654 176.094 -0.258 0.000 1.021 4 V CA -0.512 61.397 62.300 -0.651 0.000 0.838 4 V CB 1.375 32.546 31.823 -1.087 0.000 0.999 4 V HN 0.295 nan 8.190 nan 0.000 0.447 5 D N 4.163 124.531 120.400 -0.054 0.000 2.398 5 D HA 0.205 4.845 4.640 0.000 0.000 0.210 5 D C -0.250 176.174 176.300 0.207 0.000 1.094 5 D CA 0.617 54.665 54.000 0.080 0.000 0.839 5 D CB 0.794 41.717 40.800 0.205 0.000 0.963 5 D HN 0.524 nan 8.370 nan 0.000 0.506 6 F N -0.597 119.476 119.950 0.205 0.000 2.650 6 F HA 0.466 4.993 4.527 -0.000 0.000 0.310 6 F C -1.483 174.419 175.800 0.170 0.000 1.112 6 F CA -1.575 56.517 58.000 0.152 0.000 0.986 6 F CB 0.947 40.026 39.000 0.132 0.000 1.285 6 F HN -0.413 nan 8.300 nan 0.000 0.440 7 D N 1.809 122.433 120.400 0.374 0.000 2.198 7 D HA 0.533 5.173 4.640 0.000 0.000 0.245 7 D C -1.098 175.387 176.300 0.308 0.000 1.079 7 D CA -0.285 53.870 54.000 0.258 0.000 0.854 7 D CB 2.043 42.915 40.800 0.120 0.000 1.148 7 D HN 0.552 nan 8.370 nan 0.000 0.456 8 V N 6.223 126.317 119.914 0.300 0.000 2.348 8 V HA 0.300 4.420 4.120 0.000 0.000 0.270 8 V C -1.833 174.343 176.094 0.136 0.000 1.037 8 V CA -1.518 60.923 62.300 0.234 0.000 0.872 8 V CB 0.877 32.865 31.823 0.275 0.000 1.002 8 V HN 0.625 nan 8.190 nan 0.000 0.464 9 P HA 0.018 nan 4.420 nan 0.000 0.264 9 P C 0.920 178.258 177.300 0.064 0.000 1.179 9 P CA 0.392 63.530 63.100 0.063 0.000 0.763 9 P CB 0.706 32.431 31.700 0.042 0.000 0.806 10 A N 3.616 126.469 122.820 0.055 0.000 1.896 10 A HA -0.296 4.024 4.320 0.000 0.000 0.220 10 A C 1.829 179.446 177.584 0.054 0.000 1.206 10 A CA 2.288 54.358 52.037 0.054 0.000 0.647 10 A CB -1.333 17.692 19.000 0.042 0.000 0.828 10 A HN 0.594 nan 8.150 nan 0.000 0.455 11 D N -0.437 119.988 120.400 0.043 0.000 2.123 11 D HA -0.150 4.490 4.640 0.000 0.000 0.196 11 D C 1.962 178.288 176.300 0.043 0.000 0.992 11 D CA 1.301 55.324 54.000 0.039 0.000 0.833 11 D CB -0.371 40.446 40.800 0.028 0.000 0.954 11 D HN 0.478 nan 8.370 nan 0.000 0.455 12 L N 0.968 122.216 121.223 0.042 0.000 2.046 12 L HA -0.187 4.153 4.340 0.000 0.000 0.208 12 L C 2.492 179.398 176.870 0.060 0.000 1.077 12 L CA 1.364 56.226 54.840 0.037 0.000 0.747 12 L CB -0.142 41.933 42.059 0.027 0.000 0.896 12 L HN -0.013 nan 8.230 nan 0.000 0.432 13 E N -0.272 119.977 120.200 0.081 0.000 2.110 13 E HA -0.262 4.088 4.350 0.000 0.000 0.193 13 E C 1.604 178.277 176.600 0.122 0.000 0.988 13 E CA 1.579 58.048 56.400 0.114 0.000 0.804 13 E CB 0.063 29.835 29.700 0.120 0.000 0.745 13 E HN 0.539 nan 8.360 nan 0.000 0.458 14 D N 0.812 121.268 120.400 0.092 0.000 2.097 14 D HA -0.155 4.485 4.640 0.000 0.000 0.197 14 D C 1.555 177.909 176.300 0.089 0.000 0.984 14 D CA 1.115 55.167 54.000 0.086 0.000 0.826 14 D CB -0.295 40.542 40.800 0.062 0.000 0.973 14 D HN 0.255 nan 8.370 nan 0.000 0.460 15 D N 0.983 121.429 120.400 0.076 0.000 2.149 15 D HA -0.126 4.514 4.640 0.000 0.000 0.198 15 D C 2.014 178.378 176.300 0.107 0.000 0.990 15 D CA 1.020 55.062 54.000 0.071 0.000 0.839 15 D CB -0.206 40.622 40.800 0.047 0.000 0.948 15 D HN 0.131 nan 8.370 nan 0.000 0.460 16 A N 0.907 123.813 122.820 0.143 0.000 1.845 16 A HA -0.124 4.196 4.320 0.000 0.000 0.215 16 A C 2.442 180.253 177.584 0.378 0.000 1.195 16 A CA 0.959 53.153 52.037 0.262 0.000 0.616 16 A CB -0.896 18.238 19.000 0.224 0.000 0.832 16 A HN 0.187 nan 8.150 nan 0.000 0.443 17 L N -0.746 120.645 121.223 0.280 0.000 2.046 17 L HA -0.230 4.110 4.340 0.000 0.000 0.208 17 L C 2.651 179.560 176.870 0.066 0.000 1.077 17 L CA 1.736 56.664 54.840 0.147 0.000 0.747 17 L CB -0.672 41.461 42.059 0.124 0.000 0.896 17 L HN 0.496 nan 8.230 nan 0.000 0.432 18 E N 0.117 120.365 120.200 0.081 0.000 2.058 18 E HA -0.265 4.085 4.350 0.000 0.000 0.194 18 E C 2.309 178.934 176.600 0.041 0.000 0.997 18 E CA 1.305 57.735 56.400 0.050 0.000 0.801 18 E CB -0.213 29.518 29.700 0.052 0.000 0.746 18 E HN 0.513 nan 8.360 nan 0.000 0.450 19 A N 1.105 123.971 122.820 0.077 0.000 1.908 19 A HA -0.199 4.121 4.320 0.000 0.000 0.218 19 A C 2.159 179.768 177.584 0.041 0.000 1.181 19 A CA 1.207 53.291 52.037 0.078 0.000 0.627 19 A CB -0.580 18.500 19.000 0.134 0.000 0.818 19 A HN 0.234 nan 8.150 nan 0.000 0.445 20 L N 0.299 121.521 121.223 -0.002 0.000 2.017 20 L HA -0.180 4.160 4.340 0.000 0.000 0.208 20 L C 2.245 179.036 176.870 -0.132 0.000 1.073 20 L CA 2.481 57.216 54.840 -0.175 0.000 0.745 20 L CB -0.738 41.033 42.059 -0.479 0.000 0.894 20 L HN 0.553 nan 8.230 nan 0.000 0.432 21 E N -0.711 119.432 120.200 -0.094 0.000 2.077 21 E HA -0.209 4.141 4.350 0.000 0.000 0.193 21 E C 2.131 178.697 176.600 -0.057 0.000 0.989 21 E CA 1.802 58.151 56.400 -0.085 0.000 0.800 21 E CB -0.439 29.224 29.700 -0.062 0.000 0.746 21 E HN 0.588 nan 8.360 nan 0.000 0.452 22 V N -1.136 118.759 119.914 -0.031 0.000 2.809 22 V HA -0.005 4.115 4.120 0.000 0.000 0.256 22 V C 2.157 178.239 176.094 -0.020 0.000 1.080 22 V CA 1.375 63.664 62.300 -0.018 0.000 1.102 22 V CB -0.471 31.351 31.823 -0.002 0.000 0.705 22 V HN 0.188 nan 8.190 nan 0.000 0.475 23 A N 2.487 125.291 122.820 -0.028 0.000 1.897 23 A HA -0.122 4.198 4.320 0.000 0.000 0.215 23 A C 2.427 179.990 177.584 -0.035 0.000 1.181 23 A CA 1.704 53.727 52.037 -0.024 0.000 0.620 23 A CB -0.497 18.488 19.000 -0.026 0.000 0.821 23 A HN 0.750 nan 8.150 nan 0.000 0.443 24 R N -0.251 120.215 120.500 -0.057 0.000 2.115 24 R HA -0.075 4.265 4.340 0.000 0.000 0.230 24 R C 1.076 177.352 176.300 -0.041 0.000 1.111 24 R CA 1.643 57.709 56.100 -0.057 0.000 0.976 24 R CB -0.565 29.687 30.300 -0.080 0.000 0.870 24 R HN 0.391 nan 8.270 nan 0.000 0.445 25 D N 0.349 120.726 120.400 -0.037 0.000 2.149 25 D HA -0.033 4.607 4.640 0.000 0.000 0.206 25 D C 1.575 177.864 176.300 -0.018 0.000 0.967 25 D CA 1.660 55.644 54.000 -0.027 0.000 0.848 25 D CB -0.012 40.772 40.800 -0.026 0.000 0.998 25 D HN 0.270 nan 8.370 nan 0.000 0.474 26 T N -0.127 114.418 114.554 -0.015 0.000 2.976 26 T HA 0.171 4.521 4.350 0.000 0.000 0.257 26 T C 1.221 175.917 174.700 -0.006 0.000 1.051 26 T CA 0.806 62.901 62.100 -0.008 0.000 1.141 26 T CB 0.381 69.247 68.868 -0.004 0.000 0.881 26 T HN 0.141 nan 8.240 nan 0.000 0.461 27 G N 0.635 109.431 108.800 -0.007 0.000 3.175 27 G HA2 0.708 4.668 3.960 0.000 0.000 0.153 27 G HA3 0.708 4.668 3.960 0.000 0.000 0.153 27 G C -1.271 173.624 174.900 -0.008 0.000 1.216 27 G CA -0.191 44.906 45.100 -0.004 0.000 0.943 27 G HN 0.481 nan 8.290 nan 0.000 0.611 28 A N -0.921 121.897 122.820 -0.005 0.000 2.386 28 A HA 0.759 5.079 4.320 0.000 0.000 0.311 28 A C -0.707 176.872 177.584 -0.009 0.000 1.068 28 A CA -0.329 51.703 52.037 -0.008 0.000 0.743 28 A CB 1.698 20.697 19.000 -0.002 0.000 1.258 28 A HN 1.939 nan 8.150 nan 0.000 0.429 29 V N -0.850 119.052 119.914 -0.020 0.000 2.925 29 V HA 0.791 4.911 4.120 0.000 0.000 0.311 29 V C -1.230 174.851 176.094 -0.022 0.000 1.104 29 V CA -1.164 61.120 62.300 -0.027 0.000 0.954 29 V CB 2.111 33.894 31.823 -0.066 0.000 1.022 29 V HN 0.668 nan 8.190 nan 0.000 0.427 30 K N 2.909 123.302 120.400 -0.011 0.000 2.235 30 K HA 0.566 4.886 4.320 0.000 0.000 0.266 30 K C -0.779 175.814 176.600 -0.011 0.000 0.980 30 K CA -0.349 55.935 56.287 -0.005 0.000 0.849 30 K CB 1.871 34.378 32.500 0.011 0.000 1.098 30 K HN 0.867 nan 8.250 nan 0.000 0.445 31 K N 0.794 121.185 120.400 -0.015 0.000 2.206 31 K HA 0.702 5.022 4.320 0.000 0.000 0.264 31 K C 0.043 176.642 176.600 -0.002 0.000 0.967 31 K CA -0.929 55.348 56.287 -0.016 0.000 0.844 31 K CB 1.563 34.048 32.500 -0.026 0.000 1.099 31 K HN 0.724 nan 8.250 nan 0.000 0.441 32 G N 1.113 109.916 108.800 0.005 0.000 2.770 32 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 32 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 32 G C 0.377 175.288 174.900 0.018 0.000 1.180 32 G CA -0.647 44.460 45.100 0.012 0.000 0.767 32 G HN 0.464 nan 8.290 nan 0.000 0.646 33 T N 1.120 115.687 114.554 0.022 0.000 2.833 33 T HA -0.166 4.184 4.350 0.000 0.000 0.269 33 T C 2.255 176.985 174.700 0.050 0.000 1.054 33 T CA 1.949 64.067 62.100 0.030 0.000 1.135 33 T CB -0.168 68.725 68.868 0.042 0.000 0.869 33 T HN 0.569 nan 8.240 nan 0.000 0.466 34 N N 1.017 119.740 118.700 0.038 0.000 2.109 34 N HA -0.057 4.683 4.740 0.000 0.000 0.188 34 N C 1.860 177.390 175.510 0.033 0.000 1.034 34 N CA 1.243 54.315 53.050 0.037 0.000 0.846 34 N CB -0.114 38.385 38.487 0.019 0.000 1.010 34 N HN 0.451 nan 8.380 nan 0.000 0.425 35 E N -0.936 119.278 120.200 0.023 0.000 2.153 35 E HA -0.120 4.230 4.350 0.000 0.000 0.194 35 E C 1.576 178.191 176.600 0.024 0.000 0.988 35 E CA 1.288 57.699 56.400 0.019 0.000 0.811 35 E CB -0.095 29.613 29.700 0.012 0.000 0.746 35 E HN 0.407 nan 8.360 nan 0.000 0.466 36 T N 0.478 115.048 114.554 0.027 0.000 2.737 36 T HA -0.124 4.226 4.350 0.000 0.000 0.265 36 T C 2.025 176.741 174.700 0.027 0.000 1.038 36 T CA 1.636 63.752 62.100 0.027 0.000 1.144 36 T CB -0.389 68.491 68.868 0.020 0.000 0.866 36 T HN 0.173 nan 8.240 nan 0.000 0.434 37 T N 2.322 116.902 114.554 0.043 0.000 2.759 37 T HA -0.105 4.245 4.350 0.000 0.000 0.269 37 T C 1.937 176.667 174.700 0.050 0.000 1.042 37 T CA 1.108 63.250 62.100 0.069 0.000 1.140 37 T CB -0.204 68.762 68.868 0.164 0.000 0.864 37 T HN 0.471 nan 8.240 nan 0.000 0.455 38 K N 1.027 121.451 120.400 0.039 0.000 2.211 38 K HA 0.027 4.347 4.320 0.000 0.000 0.203 38 K C 2.710 179.325 176.600 0.026 0.000 1.050 38 K CA 1.008 57.312 56.287 0.029 0.000 0.945 38 K CB -0.124 32.389 32.500 0.022 0.000 0.732 38 K HN 0.199 nan 8.250 nan 0.000 0.451 39 S N 1.706 117.422 115.700 0.027 0.000 2.345 39 S HA -0.076 4.394 4.470 0.000 0.000 0.220 39 S C 2.022 176.639 174.600 0.028 0.000 1.031 39 S CA 0.999 59.215 58.200 0.027 0.000 0.996 39 S CB -0.238 62.981 63.200 0.032 0.000 0.882 39 S HN 0.203 nan 8.310 nan 0.000 0.445 40 I N 1.734 122.321 120.570 0.029 0.000 2.194 40 I HA -0.253 3.917 4.170 0.000 0.000 0.246 40 I C 2.422 178.556 176.117 0.028 0.000 1.093 40 I CA 1.465 62.782 61.300 0.028 0.000 1.355 40 I CB -0.546 37.465 38.000 0.018 0.000 1.046 40 I HN 0.390 nan 8.210 nan 0.000 0.413 41 E N 0.594 120.812 120.200 0.029 0.000 2.107 41 E HA -0.129 4.221 4.350 0.000 0.000 0.191 41 E C 2.156 178.769 176.600 0.021 0.000 0.982 41 E CA 0.706 57.122 56.400 0.026 0.000 0.809 41 E CB -0.039 29.677 29.700 0.027 0.000 0.756 41 E HN 0.458 nan 8.360 nan 0.000 0.459 42 R N -0.326 120.186 120.500 0.020 0.000 2.299 42 R HA 0.066 4.406 4.340 0.000 0.000 0.197 42 R C 1.282 177.592 176.300 0.017 0.000 0.971 42 R CA 0.528 56.638 56.100 0.017 0.000 1.030 42 R CB 0.322 30.631 30.300 0.016 0.000 0.932 42 R HN 0.282 nan 8.270 nan 0.000 0.477 43 G N 0.729 109.541 108.800 0.020 0.000 2.184 43 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 43 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 43 G C 0.912 175.824 174.900 0.021 0.000 0.975 43 G CA 0.753 45.866 45.100 0.021 0.000 0.642 43 G HN 0.475 nan 8.290 nan 0.000 0.536 44 S N -0.483 115.229 115.700 0.021 0.000 2.660 44 S HA 0.617 5.087 4.470 0.000 0.000 0.223 44 S C 1.096 175.713 174.600 0.027 0.000 0.963 44 S CA 1.102 59.315 58.200 0.021 0.000 0.932 44 S CB 0.286 63.496 63.200 0.018 0.000 0.775 44 S HN 1.844 nan 8.310 nan 0.000 0.531 45 A N 0.719 123.558 122.820 0.033 0.000 2.301 45 A HA 0.651 4.971 4.320 0.000 0.000 0.312 45 A C 0.616 178.226 177.584 0.043 0.000 1.182 45 A CA -0.676 51.387 52.037 0.044 0.000 0.826 45 A CB 0.818 19.848 19.000 0.050 0.000 1.134 45 A HN 0.367 nan 8.150 nan 0.000 0.501 46 E N 0.437 120.668 120.200 0.052 0.000 2.256 46 E HA 0.251 4.601 4.350 0.000 0.000 0.198 46 E C -0.714 175.912 176.600 0.045 0.000 0.908 46 E CA 0.280 56.705 56.400 0.042 0.000 0.915 46 E CB 0.529 30.253 29.700 0.040 0.000 0.890 46 E HN 0.502 nan 8.360 nan 0.000 0.484 47 L N 0.941 122.214 121.223 0.083 0.000 2.516 47 L HA 0.336 4.676 4.340 0.000 0.000 0.267 47 L C -1.438 175.534 176.870 0.170 0.000 0.957 47 L CA -1.032 53.853 54.840 0.075 0.000 0.860 47 L CB 1.979 44.081 42.059 0.071 0.000 1.265 47 L HN -0.124 nan 8.230 nan 0.000 0.403 48 V N 1.118 121.097 119.914 0.107 0.000 2.459 48 V HA 0.666 4.786 4.120 0.000 0.000 0.295 48 V C -0.611 175.556 176.094 0.123 0.000 1.029 48 V CA -0.464 61.952 62.300 0.193 0.000 0.874 48 V CB 1.345 33.236 31.823 0.112 0.000 0.985 48 V HN 0.536 nan 8.190 nan 0.000 0.438 49 F N 3.220 123.203 119.950 0.055 0.000 2.421 49 F HA 0.784 5.311 4.527 -0.000 0.000 0.337 49 F C 0.229 176.075 175.800 0.077 0.000 1.105 49 F CA -0.887 57.160 58.000 0.077 0.000 1.049 49 F CB 2.000 41.042 39.000 0.070 0.000 1.139 49 F HN 0.380 nan 8.300 nan 0.000 0.479 50 V N 2.953 123.036 119.914 0.282 0.000 2.569 50 V HA 0.664 4.784 4.120 0.000 0.000 0.301 50 V C -0.025 176.287 176.094 0.364 0.000 1.044 50 V CA -1.161 61.300 62.300 0.268 0.000 0.874 50 V CB 1.481 33.460 31.823 0.260 0.000 1.002 50 V HN 0.985 nan 8.190 nan 0.000 0.424 51 A N 3.480 126.445 122.820 0.242 0.000 2.386 51 A HA 0.488 4.808 4.320 0.000 0.000 0.246 51 A C 0.725 178.437 177.584 0.214 0.000 1.089 51 A CA 0.052 52.212 52.037 0.205 0.000 0.790 51 A CB 0.311 19.392 19.000 0.135 0.000 1.042 51 A HN 0.923 nan 8.150 nan 0.000 0.497 52 E N -0.656 119.611 120.200 0.111 0.000 2.511 52 E HA -0.009 4.341 4.350 0.000 0.000 0.209 52 E C -0.564 176.032 176.600 -0.006 0.000 0.986 52 E CA 0.281 56.673 56.400 -0.012 0.000 0.974 52 E CB 0.372 29.981 29.700 -0.151 0.000 1.030 52 E HN 0.803 nan 8.360 nan 0.000 0.490 53 D N 0.876 121.301 120.400 0.042 0.000 2.738 53 D HA 0.043 4.683 4.640 0.000 0.000 0.246 53 D C -0.102 176.231 176.300 0.055 0.000 1.270 53 D CA -0.300 53.718 54.000 0.029 0.000 0.833 53 D CB 0.071 40.886 40.800 0.025 0.000 1.040 53 D HN -0.205 nan 8.370 nan 0.000 0.487 54 V N 0.927 120.899 119.914 0.097 0.000 2.406 54 V HA 0.305 4.425 4.120 0.000 0.000 0.272 54 V C 0.089 176.232 176.094 0.082 0.000 1.043 54 V CA -0.382 61.972 62.300 0.090 0.000 0.915 54 V CB 1.344 33.225 31.823 0.096 0.000 0.988 54 V HN 0.250 nan 8.190 nan 0.000 0.466 55 Q N 5.317 125.147 119.800 0.050 0.000 2.292 55 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 55 Q C -2.680 173.337 176.000 0.028 0.000 1.024 55 Q CA -1.494 54.333 55.803 0.039 0.000 0.768 55 Q CB 2.625 31.378 28.738 0.026 0.000 1.250 55 Q HN 0.631 nan 8.270 nan 0.000 0.447 56 P HA 0.225 nan 4.420 nan 0.000 0.274 56 P C 0.066 177.395 177.300 0.049 0.000 1.231 56 P CA -0.197 62.922 63.100 0.032 0.000 0.790 56 P CB 0.814 32.526 31.700 0.021 0.000 0.951 57 E N 0.269 120.516 120.200 0.078 0.000 2.338 57 E HA -0.169 4.181 4.350 0.000 0.000 0.197 57 E C 1.239 177.864 176.600 0.042 0.000 1.007 57 E CA 0.702 57.181 56.400 0.133 0.000 0.849 57 E CB 0.001 29.844 29.700 0.239 0.000 0.774 57 E HN 0.530 nan 8.360 nan 0.000 0.506 58 E N 0.898 121.117 120.200 0.031 0.000 2.130 58 E HA -0.193 4.157 4.350 0.000 0.000 0.196 58 E C 1.791 178.395 176.600 0.006 0.000 0.998 58 E CA 0.932 57.340 56.400 0.013 0.000 0.806 58 E CB -0.143 29.559 29.700 0.004 0.000 0.738 58 E HN 0.309 nan 8.360 nan 0.000 0.459 59 I N -0.211 120.359 120.570 -0.001 0.000 2.502 59 I HA -0.236 3.934 4.170 0.000 0.000 0.258 59 I C 1.415 177.554 176.117 0.036 0.000 1.172 59 I CA 0.770 62.080 61.300 0.016 0.000 1.430 59 I CB 0.012 38.015 38.000 0.005 0.000 1.086 59 I HN 0.033 nan 8.210 nan 0.000 0.440 60 V N -0.941 118.902 119.914 -0.118 0.000 3.539 60 V HA 0.042 4.162 4.120 0.000 0.000 0.262 60 V C 1.998 177.833 176.094 -0.432 0.000 1.381 60 V CA 0.128 62.225 62.300 -0.338 0.000 1.060 60 V CB 0.414 31.906 31.823 -0.552 0.000 0.842 60 V HN 0.223 nan 8.190 nan 0.000 0.445 61 M N 1.289 120.712 119.600 -0.294 0.000 2.186 61 M HA -0.337 4.143 4.480 0.000 0.000 0.249 61 M C 2.261 178.521 176.300 -0.067 0.000 1.081 61 M CA 2.805 58.026 55.300 -0.131 0.000 1.072 61 M CB -1.010 31.609 32.600 0.031 0.000 1.318 61 M HN 0.706 nan 8.290 nan 0.000 0.405 62 H N 0.080 119.065 119.070 -0.143 0.000 2.423 62 H HA -0.039 4.517 4.556 0.000 0.000 0.297 62 H C 1.929 177.172 175.328 -0.142 0.000 1.075 62 H CA 1.136 57.119 56.048 -0.108 0.000 1.342 62 H CB -0.844 28.869 29.762 -0.081 0.000 1.395 62 H HN 0.303 nan 8.280 nan 0.000 0.530 63 I N 2.321 122.438 120.570 -0.753 0.000 2.094 63 I HA -0.255 3.915 4.170 0.000 0.000 0.236 63 I C -0.292 175.529 176.117 -0.493 0.000 1.016 63 I CA 1.573 62.509 61.300 -0.606 0.000 1.294 63 I CB -2.397 35.262 38.000 -0.568 0.000 1.006 63 I HN 0.257 nan 8.210 nan 0.000 0.397 64 P HA -0.242 nan 4.420 nan 0.000 0.205 64 P C 1.737 178.898 177.300 -0.232 0.000 1.046 64 P CA 1.934 64.626 63.100 -0.679 0.000 0.968 64 P CB -0.193 31.313 31.700 -0.324 0.000 0.753 65 E N -0.907 119.252 120.200 -0.067 0.000 2.147 65 E HA -0.256 4.094 4.350 0.000 0.000 0.199 65 E C 1.902 178.512 176.600 0.017 0.000 1.005 65 E CA 1.041 57.453 56.400 0.021 0.000 0.810 65 E CB -0.612 29.110 29.700 0.036 0.000 0.736 65 E HN -0.026 nan 8.360 nan 0.000 0.460 66 L N 0.751 121.963 121.223 -0.020 0.000 2.012 66 L HA -0.155 4.185 4.340 0.000 0.000 0.210 66 L C 2.293 179.171 176.870 0.013 0.000 1.073 66 L CA 2.357 57.199 54.840 0.004 0.000 0.748 66 L CB -0.750 41.310 42.059 0.002 0.000 0.891 66 L HN 0.182 nan 8.230 nan 0.000 0.431 67 A N -1.001 121.812 122.820 -0.012 0.000 1.933 67 A HA -0.202 4.118 4.320 0.000 0.000 0.218 67 A C 2.004 179.677 177.584 0.147 0.000 1.175 67 A CA 1.770 53.856 52.037 0.080 0.000 0.628 67 A CB -0.793 18.296 19.000 0.148 0.000 0.814 67 A HN 0.556 nan 8.150 nan 0.000 0.444 68 D N 0.204 120.708 120.400 0.172 0.000 2.097 68 D HA -0.163 4.477 4.640 0.000 0.000 0.195 68 D C 1.746 178.098 176.300 0.088 0.000 0.989 68 D CA 1.622 55.717 54.000 0.158 0.000 0.827 68 D CB -0.446 40.457 40.800 0.172 0.000 0.966 68 D HN 0.868 nan 8.370 nan 0.000 0.456 69 E N 0.100 120.341 120.200 0.068 0.000 2.485 69 E HA -0.032 4.318 4.350 0.000 0.000 0.194 69 E C 0.832 177.456 176.600 0.041 0.000 1.098 69 E CA 0.395 56.823 56.400 0.048 0.000 0.878 69 E CB 0.166 29.890 29.700 0.040 0.000 0.939 69 E HN -0.021 nan 8.360 nan 0.000 0.503 70 K N -0.228 120.200 120.400 0.047 0.000 2.483 70 K HA 0.146 4.466 4.320 0.000 0.000 0.206 70 K C 0.998 177.621 176.600 0.038 0.000 1.086 70 K CA 0.378 56.688 56.287 0.039 0.000 1.052 70 K CB 1.268 33.791 32.500 0.038 0.000 0.904 70 K HN 0.297 nan 8.250 nan 0.000 0.557 71 G N 1.489 110.314 108.800 0.042 0.000 2.270 71 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 71 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 71 G C 0.454 175.372 174.900 0.030 0.000 0.982 71 G CA 0.737 45.855 45.100 0.029 0.000 0.628 71 G HN 0.153 nan 8.290 nan 0.000 0.544 72 V N 2.659 122.603 119.914 0.051 0.000 2.599 72 V HA 0.314 4.434 4.120 0.000 0.000 0.300 72 V C -1.235 174.904 176.094 0.074 0.000 1.034 72 V CA -0.412 61.922 62.300 0.057 0.000 1.115 72 V CB 1.046 32.910 31.823 0.069 0.000 0.934 72 V HN 0.201 nan 8.190 nan 0.000 0.485 73 P HA 0.502 nan 4.420 nan 0.000 0.282 73 P C -1.070 176.227 177.300 -0.006 0.000 1.249 73 P CA -0.276 62.778 63.100 -0.075 0.000 0.806 73 P CB 0.672 32.302 31.700 -0.117 0.000 0.984 74 F N 1.088 120.950 119.950 -0.147 0.000 2.591 74 F HA 0.766 5.293 4.527 0.000 0.000 0.309 74 F C -1.516 174.117 175.800 -0.278 0.000 1.098 74 F CA -1.364 56.504 58.000 -0.220 0.000 0.937 74 F CB 1.178 40.053 39.000 -0.209 0.000 1.250 74 F HN 0.187 nan 8.300 nan 0.000 0.447 75 I N 3.075 123.544 120.570 -0.169 0.000 2.689 75 I HA 0.576 4.746 4.170 0.000 0.000 0.299 75 I C -1.633 174.423 176.117 -0.102 0.000 1.059 75 I CA -1.078 60.107 61.300 -0.191 0.000 1.055 75 I CB 2.113 39.914 38.000 -0.332 0.000 1.243 75 I HN 0.720 nan 8.210 nan 0.000 0.425 76 F N 5.568 125.627 119.950 0.182 0.000 2.399 76 F HA 0.536 5.063 4.527 -0.000 0.000 0.334 76 F C -0.130 175.742 175.800 0.120 0.000 1.097 76 F CA -0.809 57.266 58.000 0.125 0.000 1.076 76 F CB 1.819 40.841 39.000 0.037 0.000 1.162 76 F HN 0.043 nan 8.300 nan 0.000 0.495 77 V N 3.377 123.508 119.914 0.360 0.000 2.628 77 V HA 0.202 4.322 4.120 0.000 0.000 0.306 77 V C 0.374 176.575 176.094 0.178 0.000 1.045 77 V CA -0.751 61.701 62.300 0.253 0.000 0.905 77 V CB 1.716 33.703 31.823 0.273 0.000 0.997 77 V HN 0.707 nan 8.190 nan 0.000 0.436 78 E N 1.386 121.661 120.200 0.125 0.000 2.016 78 E HA -0.042 4.308 4.350 0.000 0.000 0.190 78 E C 0.473 177.113 176.600 0.067 0.000 0.985 78 E CA 0.816 57.259 56.400 0.071 0.000 0.802 78 E CB -0.017 29.714 29.700 0.052 0.000 0.762 78 E HN 0.626 nan 8.360 nan 0.000 0.448 79 Q N 1.292 121.137 119.800 0.075 0.000 2.288 79 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 79 Q C 0.979 177.026 176.000 0.079 0.000 0.932 79 Q CA 0.050 55.891 55.803 0.065 0.000 0.902 79 Q CB 1.708 30.480 28.738 0.056 0.000 1.203 79 Q HN 0.284 nan 8.270 nan 0.000 0.415 80 Q N 2.295 122.135 119.800 0.066 0.000 2.123 80 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 80 Q C 0.352 176.390 176.000 0.064 0.000 0.966 80 Q CA 1.224 57.068 55.803 0.069 0.000 0.845 80 Q CB 0.485 29.256 28.738 0.055 0.000 0.907 80 Q HN 0.584 nan 8.270 nan 0.000 0.439 81 D N 0.448 120.881 120.400 0.056 0.000 2.277 81 D HA -0.104 4.536 4.640 0.000 0.000 0.208 81 D C 1.023 177.374 176.300 0.084 0.000 0.962 81 D CA 0.671 54.706 54.000 0.058 0.000 0.865 81 D CB 0.096 40.919 40.800 0.038 0.000 0.939 81 D HN 0.304 nan 8.370 nan 0.000 0.510 82 D N 0.565 121.014 120.400 0.083 0.000 2.103 82 D HA -0.093 4.547 4.640 0.000 0.000 0.199 82 D C 2.150 178.514 176.300 0.107 0.000 0.978 82 D CA 0.195 54.259 54.000 0.106 0.000 0.829 82 D CB -0.249 40.605 40.800 0.091 0.000 0.981 82 D HN 0.122 nan 8.370 nan 0.000 0.464 83 L N 1.136 122.411 121.223 0.087 0.000 2.046 83 L HA 0.002 4.342 4.340 0.000 0.000 0.208 83 L C 2.126 179.001 176.870 0.008 0.000 1.077 83 L CA 2.032 56.902 54.840 0.049 0.000 0.747 83 L CB -1.041 41.072 42.059 0.090 0.000 0.896 83 L HN 0.058 nan 8.230 nan 0.000 0.432 84 G N -1.860 106.964 108.800 0.039 0.000 2.433 84 G HA2 -0.385 3.575 3.960 0.000 0.000 0.216 84 G HA3 -0.385 3.575 3.960 0.000 0.000 0.216 84 G C 1.584 176.495 174.900 0.019 0.000 1.186 84 G CA 1.035 46.150 45.100 0.025 0.000 0.779 84 G HN 0.611 nan 8.290 nan 0.000 0.543 85 H N 1.188 120.249 119.070 -0.014 0.000 2.352 85 H HA 0.095 4.651 4.556 0.000 0.000 0.299 85 H C 2.664 177.974 175.328 -0.030 0.000 1.097 85 H CA 1.942 57.980 56.048 -0.016 0.000 1.311 85 H CB -0.318 29.441 29.762 -0.005 0.000 1.377 85 H HN 0.290 nan 8.280 nan 0.000 0.504 86 A N 0.625 123.383 122.820 -0.103 0.000 1.933 86 A HA -0.038 4.282 4.320 0.000 0.000 0.218 86 A C 2.459 179.919 177.584 -0.206 0.000 1.175 86 A CA 1.542 53.485 52.037 -0.156 0.000 0.628 86 A CB -1.169 17.777 19.000 -0.090 0.000 0.814 86 A HN 0.594 nan 8.150 nan 0.000 0.444 87 A N -1.851 120.862 122.820 -0.178 0.000 2.239 87 A HA 0.387 4.707 4.320 0.000 0.000 0.209 87 A C 1.770 179.268 177.584 -0.144 0.000 1.171 87 A CA 1.278 53.215 52.037 -0.166 0.000 0.768 87 A CB -0.977 17.944 19.000 -0.131 0.000 0.790 87 A HN 1.929 nan 8.150 nan 0.000 0.478 88 G N -1.711 106.978 108.800 -0.185 0.000 2.141 88 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 88 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 88 G C -0.009 174.830 174.900 -0.101 0.000 0.984 88 G CA 0.221 45.224 45.100 -0.162 0.000 0.660 88 G HN 0.406 nan 8.290 nan 0.000 0.525 89 L N -0.219 120.959 121.223 -0.075 0.000 2.343 89 L HA 0.509 4.849 4.340 0.000 0.000 0.275 89 L C 1.528 178.412 176.870 0.024 0.000 1.056 89 L CA -0.492 54.336 54.840 -0.021 0.000 0.804 89 L CB 1.516 43.569 42.059 -0.010 0.000 1.203 89 L HN 0.258 nan 8.230 nan 0.000 0.440 90 E N 0.830 121.049 120.200 0.031 0.000 2.299 90 E HA 0.007 4.357 4.350 0.000 0.000 0.193 90 E C 0.113 176.743 176.600 0.050 0.000 0.998 90 E CA 0.259 56.691 56.400 0.054 0.000 0.851 90 E CB 0.584 30.304 29.700 0.034 0.000 0.795 90 E HN 0.421 nan 8.360 nan 0.000 0.492 91 V N -0.311 119.624 119.914 0.036 0.000 3.302 91 V HA 0.474 4.594 4.120 0.000 0.000 0.316 91 V C 0.956 177.072 176.094 0.037 0.000 1.111 91 V CA -0.460 61.859 62.300 0.031 0.000 1.029 91 V CB 1.397 33.232 31.823 0.020 0.000 1.170 91 V HN 0.240 nan 8.190 nan 0.000 0.452 92 G N -0.045 108.775 108.800 0.033 0.000 2.588 92 G HA2 0.513 4.473 3.960 0.000 0.000 0.281 92 G HA3 0.513 4.473 3.960 0.000 0.000 0.281 92 G C -0.514 174.405 174.900 0.031 0.000 1.236 92 G CA -0.076 45.047 45.100 0.038 0.000 0.969 92 G HN 0.803 nan 8.290 nan 0.000 0.504 93 S N -2.026 113.695 115.700 0.036 0.000 2.566 93 S HA 0.511 4.981 4.470 0.000 0.000 0.273 93 S C 0.753 175.380 174.600 0.046 0.000 1.157 93 S CA 0.347 58.566 58.200 0.031 0.000 0.938 93 S CB 1.369 64.580 63.200 0.018 0.000 1.087 93 S HN 1.254 nan 8.310 nan 0.000 0.474 94 A N 3.282 126.126 122.820 0.039 0.000 1.968 94 A HA 0.679 4.999 4.320 0.000 0.000 0.217 94 A C 0.995 178.611 177.584 0.052 0.000 1.169 94 A CA 1.125 53.187 52.037 0.043 0.000 0.638 94 A CB -0.354 18.658 19.000 0.021 0.000 0.812 94 A HN 1.646 nan 8.150 nan 0.000 0.446 95 A N -2.304 120.545 122.820 0.047 0.000 2.604 95 A HA 0.742 5.062 4.320 0.000 0.000 0.295 95 A C -0.570 177.051 177.584 0.062 0.000 1.067 95 A CA 0.079 52.154 52.037 0.064 0.000 0.683 95 A CB 0.586 19.591 19.000 0.010 0.000 1.281 95 A HN 1.616 nan 8.150 nan 0.000 0.407 96 A N -0.122 122.760 122.820 0.104 0.000 2.569 96 A HA 1.050 5.371 4.320 0.000 0.000 0.290 96 A C -0.521 177.145 177.584 0.137 0.000 1.136 96 A CA -0.165 51.908 52.037 0.061 0.000 0.710 96 A CB 1.497 20.467 19.000 -0.051 0.000 1.303 96 A HN 2.636 nan 8.150 nan 0.000 0.413 97 A N 0.186 123.060 122.820 0.090 0.000 2.442 97 A HA 0.588 4.908 4.320 0.000 0.000 0.284 97 A C -1.073 176.566 177.584 0.091 0.000 1.058 97 A CA -0.346 51.770 52.037 0.132 0.000 0.738 97 A CB 0.996 20.046 19.000 0.083 0.000 1.242 97 A HN 1.360 nan 8.150 nan 0.000 0.421 98 V N 2.656 122.661 119.914 0.151 0.000 2.397 98 V HA 0.239 4.359 4.120 0.000 0.000 0.262 98 V C 0.999 177.137 176.094 0.073 0.000 1.047 98 V CA 0.445 62.802 62.300 0.095 0.000 1.003 98 V CB 0.822 32.741 31.823 0.160 0.000 1.037 98 V HN 0.867 nan 8.190 nan 0.000 0.480 99 T N 4.458 119.037 114.554 0.040 0.000 3.151 99 T HA 0.308 4.658 4.350 0.000 0.000 0.332 99 T C -0.467 174.247 174.700 0.024 0.000 1.245 99 T CA -0.223 61.896 62.100 0.031 0.000 1.019 99 T CB -1.079 67.802 68.868 0.022 0.000 1.109 99 T HN 0.924 nan 8.240 nan 0.000 0.621 100 D N 2.314 122.731 120.400 0.028 0.000 4.520 100 D HA -0.061 4.579 4.640 0.000 0.000 0.245 100 D C 0.534 176.847 176.300 0.021 0.000 1.068 100 D CA 0.756 54.769 54.000 0.022 0.000 1.211 100 D CB -1.057 39.751 40.800 0.014 0.000 0.818 100 D HN 0.840 nan 8.370 nan 0.000 0.392 101 A N 1.544 124.381 122.820 0.028 0.000 2.411 101 A HA 0.529 4.849 4.320 0.000 0.000 0.310 101 A C 1.189 178.781 177.584 0.014 0.000 1.226 101 A CA 0.745 52.798 52.037 0.027 0.000 0.982 101 A CB 0.201 19.221 19.000 0.034 0.000 1.131 101 A HN 1.250 nan 8.150 nan 0.000 0.534 102 G N -3.885 104.922 108.800 0.012 0.000 2.505 102 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 102 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 102 G C 0.194 175.098 174.900 0.006 0.000 1.332 102 G CA 0.721 45.825 45.100 0.006 0.000 1.286 102 G HN 2.372 nan 8.290 nan 0.000 0.606 103 A N 0.090 122.914 122.820 0.006 0.000 2.798 103 A HA 0.137 4.457 4.320 0.000 0.000 0.282 103 A C 1.521 179.111 177.584 0.010 0.000 1.464 103 A CA 2.532 54.572 52.037 0.006 0.000 0.844 103 A CB -1.257 17.745 19.000 0.004 0.000 1.006 103 A HN 2.644 nan 8.150 nan 0.000 0.577 104 A N -2.687 120.142 122.820 0.014 0.000 2.736 104 A HA 0.708 5.028 4.320 0.000 0.000 0.222 104 A C 1.687 179.284 177.584 0.023 0.000 1.267 104 A CA 1.237 53.287 52.037 0.021 0.000 1.026 104 A CB -0.798 18.219 19.000 0.028 0.000 1.281 104 A HN 2.049 nan 8.150 nan 0.000 0.577 105 A N 0.153 122.984 122.820 0.018 0.000 2.139 105 A HA -0.038 4.282 4.320 0.000 0.000 0.221 105 A C 1.992 179.583 177.584 0.010 0.000 1.159 105 A CA 2.581 54.627 52.037 0.016 0.000 0.662 105 A CB -0.723 18.284 19.000 0.011 0.000 0.796 105 A HN 0.412 nan 8.150 nan 0.000 0.463 106 T N -0.759 113.801 114.554 0.009 0.000 2.739 106 T HA -0.041 4.309 4.350 0.000 0.000 0.246 106 T C 1.916 176.619 174.700 0.005 0.000 1.058 106 T CA 1.276 63.378 62.100 0.004 0.000 1.184 106 T CB -0.687 68.183 68.868 0.003 0.000 0.887 106 T HN 0.125 nan 8.240 nan 0.000 0.408 107 V N 2.597 122.517 119.914 0.010 0.000 2.317 107 V HA -0.195 3.925 4.120 0.000 0.000 0.251 107 V C 2.465 178.568 176.094 0.015 0.000 1.065 107 V CA 1.798 64.106 62.300 0.013 0.000 1.049 107 V CB -1.037 30.799 31.823 0.022 0.000 0.651 107 V HN 0.321 nan 8.190 nan 0.000 0.450 108 L N 0.777 122.015 121.223 0.025 0.000 1.943 108 L HA -0.226 4.114 4.340 0.000 0.000 0.215 108 L C 2.534 179.404 176.870 -0.000 0.000 1.074 108 L CA 2.720 57.578 54.840 0.030 0.000 0.759 108 L CB -1.198 40.888 42.059 0.046 0.000 0.888 108 L HN 0.501 nan 8.230 nan 0.000 0.433 109 E N -0.584 119.614 120.200 -0.003 0.000 2.197 109 E HA -0.332 4.018 4.350 0.000 0.000 0.205 109 E C 1.891 178.471 176.600 -0.033 0.000 1.029 109 E CA 2.173 58.562 56.400 -0.018 0.000 0.828 109 E CB -0.220 29.472 29.700 -0.013 0.000 0.737 109 E HN 0.781 nan 8.360 nan 0.000 0.464 110 E N -0.074 120.110 120.200 -0.027 0.000 2.152 110 E HA -0.106 4.244 4.350 0.000 0.000 0.192 110 E C 2.229 178.799 176.600 -0.050 0.000 0.983 110 E CA 0.872 57.251 56.400 -0.035 0.000 0.818 110 E CB -0.026 29.660 29.700 -0.022 0.000 0.758 110 E HN 0.431 nan 8.360 nan 0.000 0.467 111 I N 1.266 121.808 120.570 -0.046 0.000 2.315 111 I HA -0.213 3.957 4.170 0.000 0.000 0.248 111 I C 2.524 178.574 176.117 -0.112 0.000 1.117 111 I CA 0.721 61.982 61.300 -0.065 0.000 1.404 111 I CB -0.254 37.717 38.000 -0.048 0.000 1.071 111 I HN 0.071 nan 8.210 nan 0.000 0.419 112 A N 0.612 123.367 122.820 -0.108 0.000 1.933 112 A HA -0.208 4.112 4.320 0.000 0.000 0.218 112 A C 1.951 179.445 177.584 -0.150 0.000 1.175 112 A CA 1.817 53.769 52.037 -0.141 0.000 0.628 112 A CB -0.457 18.480 19.000 -0.104 0.000 0.814 112 A HN 0.349 nan 8.150 nan 0.000 0.444 113 D N 0.024 120.357 120.400 -0.112 0.000 2.084 113 D HA -0.113 4.527 4.640 0.000 0.000 0.196 113 D C 1.864 178.088 176.300 -0.127 0.000 0.985 113 D CA 1.337 55.272 54.000 -0.108 0.000 0.826 113 D CB -0.352 40.403 40.800 -0.076 0.000 0.978 113 D HN 0.461 nan 8.370 nan 0.000 0.456 114 K N 0.656 120.986 120.400 -0.116 0.000 2.074 114 K HA -0.114 4.206 4.320 0.000 0.000 0.209 114 K C 2.249 178.743 176.600 -0.178 0.000 1.048 114 K CA 0.847 57.063 56.287 -0.119 0.000 0.926 114 K CB -0.157 32.289 32.500 -0.090 0.000 0.713 114 K HN 0.019 nan 8.250 nan 0.000 0.444 115 V N 1.721 121.496 119.914 -0.232 0.000 2.323 115 V HA -0.179 3.941 4.120 0.000 0.000 0.244 115 V C 2.201 178.035 176.094 -0.433 0.000 1.041 115 V CA 1.559 63.634 62.300 -0.375 0.000 1.025 115 V CB -0.374 31.205 31.823 -0.407 0.000 0.656 115 V HN 0.276 nan 8.190 nan 0.000 0.451 116 E N 0.303 120.307 120.200 -0.326 0.000 2.130 116 E HA -0.262 4.088 4.350 0.000 0.000 0.196 116 E C 2.175 178.633 176.600 -0.237 0.000 0.998 116 E CA 1.549 57.781 56.400 -0.281 0.000 0.806 116 E CB -0.131 29.452 29.700 -0.194 0.000 0.738 116 E HN 0.718 nan 8.360 nan 0.000 0.459 117 E N 0.150 120.228 120.200 -0.203 0.000 2.216 117 E HA -0.105 4.245 4.350 0.000 0.000 0.192 117 E C 1.739 178.234 176.600 -0.176 0.000 0.988 117 E CA 0.074 56.381 56.400 -0.155 0.000 0.834 117 E CB -0.002 29.628 29.700 -0.117 0.000 0.772 117 E HN 0.022 nan 8.360 nan 0.000 0.479 118 L N 1.106 122.178 121.223 -0.252 0.000 2.675 118 L HA -0.007 4.333 4.340 0.000 0.000 0.238 118 L C 0.749 177.427 176.870 -0.320 0.000 1.155 118 L CA 0.632 55.311 54.840 -0.269 0.000 0.881 118 L CB -0.780 41.069 42.059 -0.349 0.000 1.008 118 L HN 0.065 nan 8.230 nan 0.000 0.443 119 R N 0.000 120.325 120.500 -0.292 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.971 56.100 -0.214 0.000 0.921 119 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535