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 3ffu_1_B DATA FIRST_RESID 20 DATA SEQUENCE HWIPVVAGFL RKDGKILVGQ RPENNSLAGQ WEFPGGKIEN GETPEEALAR DATA SEQUENCE ELNEELGIEA EVGELKLACT HSYGDVGILI LFYEILYWKG EPRAKHHMML DATA SEQUENCE EWIHPEELKH RNIPEANRKI LHKIYKALGL EWR 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.216 175.328 -0.186 0.000 0.993 20 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 20 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 21 W N 3.728 125.076 121.300 0.080 0.000 2.438 21 W HA 0.532 5.138 4.660 -0.090 0.000 0.324 21 W C 0.267 176.825 176.519 0.065 0.000 1.119 21 W CA -0.510 56.867 57.345 0.053 0.000 1.221 21 W CB 0.935 30.404 29.460 0.014 0.000 1.253 21 W HN 0.307 nan 8.180 nan 0.000 0.555 22 I N 5.482 126.249 120.570 0.327 0.000 2.428 22 I HA 0.203 4.321 4.170 -0.087 0.000 0.279 22 I C -2.229 173.994 176.117 0.176 0.000 1.040 22 I CA -2.160 59.260 61.300 0.200 0.000 1.171 22 I CB 0.968 39.047 38.000 0.131 0.000 1.312 22 I HN -0.031 nan 8.210 nan 0.000 0.470 23 P HA 0.124 nan 4.420 nan 0.000 0.270 23 P C -0.485 176.833 177.300 0.030 0.000 1.242 23 P CA 0.012 63.151 63.100 0.064 0.000 0.768 23 P CB 0.761 32.481 31.700 0.034 0.000 0.820 24 V N 4.990 124.907 119.914 0.005 0.000 2.547 24 V HA 0.490 4.558 4.120 -0.087 0.000 0.299 24 V C 0.525 176.567 176.094 -0.087 0.000 1.040 24 V CA -0.768 61.512 62.300 -0.032 0.000 0.913 24 V CB 2.045 33.854 31.823 -0.024 0.000 0.992 24 V HN 0.377 nan 8.190 nan 0.000 0.449 25 V N 1.003 120.873 119.914 -0.073 0.000 2.715 25 V HA 1.087 5.155 4.120 -0.087 0.000 0.310 25 V C -0.181 175.857 176.094 -0.094 0.000 1.054 25 V CA -0.578 61.682 62.300 -0.066 0.000 0.928 25 V CB 1.381 33.205 31.823 0.001 0.000 1.007 25 V HN 1.363 nan 8.190 nan 0.000 0.437 26 A N 1.907 124.655 122.820 -0.120 0.000 2.610 26 A HA 1.003 5.270 4.320 -0.087 0.000 0.291 26 A C -0.291 177.263 177.584 -0.051 0.000 1.086 26 A CA -0.195 51.806 52.037 -0.059 0.000 0.677 26 A CB 1.523 20.500 19.000 -0.038 0.000 1.278 26 A HN 2.049 nan 8.150 nan 0.000 0.414 27 G N -0.538 108.270 108.800 0.013 0.000 2.563 27 G HA2 0.637 4.545 3.960 -0.087 0.000 0.302 27 G HA3 0.637 4.545 3.960 -0.087 0.000 0.302 27 G C -1.201 173.719 174.900 0.032 0.000 1.301 27 G CA -0.569 44.490 45.100 -0.068 0.000 0.965 27 G HN 0.520 nan 8.290 nan 0.000 0.480 28 F N 1.919 121.863 119.950 -0.010 0.000 2.361 28 F HA 0.414 4.890 4.527 -0.084 0.000 0.364 28 F C 0.221 176.032 175.800 0.018 0.000 1.120 28 F CA -1.002 56.953 58.000 -0.074 0.000 1.102 28 F CB 1.350 40.262 39.000 -0.146 0.000 1.183 28 F HN -0.154 nan 8.300 nan 0.000 0.476 29 L N 3.138 124.496 121.223 0.224 0.000 2.334 29 L HA 0.657 4.945 4.340 -0.087 0.000 0.270 29 L C -0.317 176.818 176.870 0.442 0.000 1.018 29 L CA -0.993 53.969 54.840 0.203 0.000 0.811 29 L CB 1.977 43.975 42.059 -0.102 0.000 1.271 29 L HN 0.571 nan 8.230 nan 0.000 0.443 30 R N 1.107 121.991 120.500 0.639 0.000 2.626 30 R HA 0.441 4.729 4.340 -0.087 0.000 0.274 30 R C -1.266 175.204 176.300 0.283 0.000 1.031 30 R CA -0.729 55.656 56.100 0.475 0.000 0.898 30 R CB 1.795 32.268 30.300 0.289 0.000 1.222 30 R HN 0.562 nan 8.270 nan 0.000 0.455 31 K N 2.591 123.010 120.400 0.032 0.000 2.790 31 K HA 0.214 4.482 4.320 -0.087 0.000 0.253 31 K C -1.220 175.283 176.600 -0.161 0.000 1.082 31 K CA -0.335 55.770 56.287 -0.302 0.000 1.067 31 K CB 0.555 32.401 32.500 -1.090 0.000 1.284 31 K HN 0.705 nan 8.250 nan 0.000 0.529 32 D N 3.522 123.872 120.400 -0.083 0.000 2.737 32 D HA -0.214 4.374 4.640 -0.087 0.000 0.238 32 D C 0.758 177.068 176.300 0.016 0.000 1.157 32 D CA 1.805 55.784 54.000 -0.034 0.000 0.694 32 D CB -1.160 39.608 40.800 -0.054 0.000 1.021 32 D HN 1.086 nan 8.370 nan 0.000 0.420 33 G N -0.345 108.483 108.800 0.047 0.000 2.396 33 G HA2 -0.397 3.511 3.960 -0.087 0.000 0.242 33 G HA3 -0.397 3.511 3.960 -0.087 0.000 0.242 33 G C 0.592 175.562 174.900 0.117 0.000 1.069 33 G CA 0.794 45.944 45.100 0.084 0.000 0.633 33 G HN 0.530 nan 8.290 nan 0.000 0.517 34 K N 0.238 120.693 120.400 0.093 0.000 2.286 34 K HA 0.538 4.806 4.320 -0.087 0.000 0.256 34 K C -0.004 176.753 176.600 0.262 0.000 0.999 34 K CA 0.471 56.833 56.287 0.125 0.000 0.908 34 K CB 1.025 33.562 32.500 0.061 0.000 0.981 34 K HN 0.440 nan 8.250 nan 0.000 0.500 35 I N 0.777 121.524 120.570 0.296 0.000 2.969 35 I HA 0.286 4.404 4.170 -0.087 0.000 0.307 35 I C -1.741 174.514 176.117 0.230 0.000 1.149 35 I CA -1.208 60.276 61.300 0.307 0.000 1.008 35 I CB 1.736 39.839 38.000 0.171 0.000 1.232 35 I HN 0.405 nan 8.210 nan 0.000 0.435 36 L N 7.836 129.081 121.223 0.037 0.000 2.282 36 L HA 0.754 5.042 4.340 -0.087 0.000 0.288 36 L C -1.071 175.718 176.870 -0.135 0.000 1.033 36 L CA -0.289 54.312 54.840 -0.398 0.000 0.807 36 L CB 1.407 42.895 42.059 -0.952 0.000 1.209 36 L HN 0.444 nan 8.230 nan 0.000 0.423 37 V N 1.698 121.502 119.914 -0.183 0.000 3.040 37 V HA 1.042 5.110 4.120 -0.087 0.000 0.312 37 V C -0.055 175.986 176.094 -0.089 0.000 1.115 37 V CA -0.183 62.047 62.300 -0.116 0.000 0.998 37 V CB 1.382 33.141 31.823 -0.106 0.000 1.042 37 V HN 0.914 nan 8.190 nan 0.000 0.433 38 G N 0.776 109.441 108.800 -0.225 0.000 2.495 38 G HA2 0.547 4.455 3.960 -0.087 0.000 0.318 38 G HA3 0.547 4.455 3.960 -0.087 0.000 0.318 38 G C -1.105 173.541 174.900 -0.423 0.000 1.257 38 G CA -0.766 44.017 45.100 -0.527 0.000 0.962 38 G HN 0.910 nan 8.290 nan 0.000 0.483 39 Q N 1.476 120.854 119.800 -0.704 0.000 2.307 39 Q HA 0.143 4.431 4.340 -0.087 0.000 0.261 39 Q C 0.469 176.215 176.000 -0.424 0.000 1.051 39 Q CA -0.323 54.816 55.803 -1.106 0.000 0.911 39 Q CB 0.426 28.316 28.738 -1.415 0.000 1.227 39 Q HN 0.411 nan 8.270 nan 0.000 0.418 40 R N 4.914 125.222 120.500 -0.320 0.000 2.523 40 R HA -0.001 4.287 4.340 -0.087 0.000 0.281 40 R C -2.058 174.092 176.300 -0.249 0.000 0.969 40 R CA -0.677 55.319 56.100 -0.175 0.000 1.093 40 R CB -0.121 30.088 30.300 -0.152 0.000 0.917 40 R HN 0.521 nan 8.270 nan 0.000 0.408 41 P HA 0.032 nan 4.420 nan 0.000 0.276 41 P C -0.114 177.065 177.300 -0.202 0.000 1.252 41 P CA -0.193 62.737 63.100 -0.285 0.000 0.802 41 P CB 0.698 32.146 31.700 -0.421 0.000 1.035 42 E N 0.622 120.723 120.200 -0.165 0.000 2.208 42 E HA -0.180 4.118 4.350 -0.087 0.000 0.193 42 E C 1.599 178.138 176.600 -0.102 0.000 0.988 42 E CA 0.953 57.280 56.400 -0.121 0.000 0.828 42 E CB -0.026 29.615 29.700 -0.098 0.000 0.763 42 E HN 0.430 nan 8.360 nan 0.000 0.478 43 N N 0.213 118.850 118.700 -0.106 0.000 2.305 43 N HA -0.125 4.563 4.740 -0.087 0.000 0.179 43 N C 0.271 175.738 175.510 -0.071 0.000 1.019 43 N CA 0.599 53.601 53.050 -0.080 0.000 0.869 43 N CB -0.385 38.058 38.487 -0.073 0.000 1.000 43 N HN -0.089 nan 8.380 nan 0.000 0.431 44 N N 0.570 119.223 118.700 -0.077 0.000 2.439 44 N HA 0.170 4.858 4.740 -0.087 0.000 0.249 44 N C -1.414 174.051 175.510 -0.074 0.000 1.003 44 N CA -0.425 52.591 53.050 -0.056 0.000 0.942 44 N CB 0.744 39.223 38.487 -0.013 0.000 1.115 44 N HN 0.246 nan 8.380 nan 0.000 0.505 45 S N 3.176 118.829 115.700 -0.078 0.000 2.448 45 S HA 0.423 4.841 4.470 -0.087 0.000 0.320 45 S C -0.184 174.344 174.600 -0.120 0.000 1.071 45 S CA -0.836 57.307 58.200 -0.094 0.000 1.113 45 S CB 0.654 63.805 63.200 -0.081 0.000 0.972 45 S HN 0.502 nan 8.310 nan 0.000 0.465 46 L N 2.902 124.044 121.223 -0.135 0.000 2.732 46 L HA 0.457 4.745 4.340 -0.087 0.000 0.246 46 L C 0.611 177.404 176.870 -0.127 0.000 1.407 46 L CA -0.552 54.200 54.840 -0.147 0.000 0.861 46 L CB 0.425 42.363 42.059 -0.201 0.000 1.161 46 L HN 0.931 nan 8.230 nan 0.000 0.510 47 A N 0.076 122.827 122.820 -0.116 0.000 2.565 47 A HA 0.400 4.668 4.320 -0.087 0.000 0.237 47 A C 1.464 178.959 177.584 -0.148 0.000 1.053 47 A CA 0.986 52.945 52.037 -0.131 0.000 0.755 47 A CB 0.005 18.940 19.000 -0.107 0.000 0.980 47 A HN 0.994 nan 8.150 nan 0.000 0.506 48 G N 0.977 109.647 108.800 -0.216 0.000 2.184 48 G HA2 -0.247 3.661 3.960 -0.087 0.000 0.264 48 G HA3 -0.247 3.661 3.960 -0.087 0.000 0.264 48 G C 0.237 174.912 174.900 -0.375 0.000 0.975 48 G CA 0.748 45.684 45.100 -0.274 0.000 0.642 48 G HN 0.976 nan 8.290 nan 0.000 0.536 49 Q N -0.961 118.657 119.800 -0.304 0.000 2.259 49 Q HA 0.482 4.770 4.340 -0.087 0.000 0.249 49 Q C -0.476 175.322 176.000 -0.338 0.000 0.914 49 Q CA -0.649 55.021 55.803 -0.220 0.000 0.904 49 Q CB 0.802 29.483 28.738 -0.096 0.000 1.213 49 Q HN 0.403 nan 8.270 nan 0.000 0.428 50 W N 2.473 123.702 121.300 -0.117 0.000 2.351 50 W HA 0.255 4.856 4.660 -0.097 0.000 0.311 50 W C 0.404 176.761 176.519 -0.269 0.000 1.168 50 W CA -0.256 56.978 57.345 -0.186 0.000 1.200 50 W CB 0.788 30.127 29.460 -0.202 0.000 1.221 50 W HN 0.551 nan 8.180 nan 0.000 0.519 51 E N 1.236 121.367 120.200 -0.114 0.000 2.445 51 E HA 0.584 4.881 4.350 -0.087 0.000 0.273 51 E C -1.528 174.856 176.600 -0.360 0.000 0.961 51 E CA -1.076 55.178 56.400 -0.244 0.000 0.807 51 E CB 1.324 31.006 29.700 -0.030 0.000 1.362 51 E HN 0.224 nan 8.360 nan 0.000 0.453 52 F N 0.637 120.691 119.950 0.173 0.000 2.394 52 F HA 0.362 4.826 4.527 -0.104 0.000 0.340 52 F C -1.926 173.937 175.800 0.105 0.000 1.105 52 F CA -2.180 55.918 58.000 0.163 0.000 1.124 52 F CB 0.703 39.918 39.000 0.358 0.000 1.145 52 F HN 0.198 nan 8.300 nan 0.000 0.505 53 P HA 0.294 nan 4.420 nan 0.000 0.265 53 P C 0.162 177.531 177.300 0.116 0.000 1.187 53 P CA 0.284 63.469 63.100 0.142 0.000 0.766 53 P CB 0.663 32.398 31.700 0.058 0.000 0.820 54 G N -0.057 108.786 108.800 0.071 0.000 2.356 54 G HA2 0.521 4.429 3.960 -0.087 0.000 0.288 54 G HA3 0.521 4.429 3.960 -0.087 0.000 0.288 54 G C -0.945 173.941 174.900 -0.024 0.000 1.302 54 G CA 0.028 45.134 45.100 0.010 0.000 0.887 54 G HN 0.813 nan 8.290 nan 0.000 0.521 55 G N -1.245 107.529 108.800 -0.043 0.000 2.348 55 G HA2 0.564 4.472 3.960 -0.087 0.000 0.296 55 G HA3 0.564 4.472 3.960 -0.087 0.000 0.296 55 G C -1.338 173.535 174.900 -0.044 0.000 1.258 55 G CA -0.565 44.502 45.100 -0.054 0.000 0.868 55 G HN 0.666 nan 8.290 nan 0.000 0.488 56 K N 0.275 120.650 120.400 -0.040 0.000 2.350 56 K HA 0.390 4.658 4.320 -0.087 0.000 0.279 56 K C 0.195 176.780 176.600 -0.025 0.000 1.027 56 K CA 0.039 56.314 56.287 -0.021 0.000 0.969 56 K CB 1.068 33.559 32.500 -0.014 0.000 0.954 56 K HN 0.303 nan 8.250 nan 0.000 0.474 57 I N 3.620 124.182 120.570 -0.013 0.000 2.496 57 I HA -0.013 4.105 4.170 -0.087 0.000 0.285 57 I C 0.721 176.833 176.117 -0.009 0.000 1.080 57 I CA -0.065 61.225 61.300 -0.016 0.000 1.404 57 I CB 0.505 38.499 38.000 -0.009 0.000 1.403 57 I HN 0.460 nan 8.210 nan 0.000 0.539 58 E N 4.859 125.049 120.200 -0.016 0.000 2.283 58 E HA 0.144 4.442 4.350 -0.087 0.000 0.271 58 E C -0.431 176.166 176.600 -0.006 0.000 1.031 58 E CA -0.830 55.563 56.400 -0.011 0.000 0.868 58 E CB 0.800 30.489 29.700 -0.018 0.000 1.094 58 E HN 0.441 nan 8.360 nan 0.000 0.401 59 N N 0.214 118.914 118.700 0.000 0.000 2.217 59 N HA -0.083 4.605 4.740 -0.087 0.000 0.268 59 N C 1.023 176.531 175.510 -0.003 0.000 1.290 59 N CA 1.704 54.756 53.050 0.003 0.000 0.831 59 N CB 0.107 38.598 38.487 0.006 0.000 1.057 59 N HN 0.692 nan 8.380 nan 0.000 0.481 60 G N 2.100 110.899 108.800 -0.003 0.000 2.358 60 G HA2 -0.275 3.633 3.960 -0.087 0.000 0.224 60 G HA3 -0.275 3.633 3.960 -0.087 0.000 0.224 60 G C -0.213 174.681 174.900 -0.011 0.000 1.073 60 G CA 0.328 45.424 45.100 -0.006 0.000 0.635 60 G HN 0.738 nan 8.290 nan 0.000 0.509 61 E N 1.520 121.711 120.200 -0.015 0.000 2.349 61 E HA 0.530 4.828 4.350 -0.087 0.000 0.262 61 E C 0.602 177.187 176.600 -0.025 0.000 1.088 61 E CA -0.075 56.312 56.400 -0.023 0.000 0.899 61 E CB 0.736 30.418 29.700 -0.029 0.000 1.044 61 E HN 0.501 nan 8.360 nan 0.000 0.420 62 T N -1.804 112.730 114.554 -0.034 0.000 2.847 62 T HA 0.180 4.478 4.350 -0.087 0.000 0.279 62 T C -1.900 172.763 174.700 -0.062 0.000 0.984 62 T CA -1.760 60.317 62.100 -0.039 0.000 0.988 62 T CB 1.082 69.925 68.868 -0.042 0.000 1.040 62 T HN 0.144 nan 8.240 nan 0.000 0.528 63 P HA -0.083 nan 4.420 nan 0.000 0.214 63 P C 1.343 178.494 177.300 -0.248 0.000 1.163 63 P CA 1.188 64.232 63.100 -0.093 0.000 0.889 63 P CB 0.028 31.734 31.700 0.009 0.000 0.790 64 E N -0.176 119.839 120.200 -0.308 0.000 2.038 64 E HA -0.214 4.084 4.350 -0.087 0.000 0.195 64 E C 2.008 178.489 176.600 -0.198 0.000 1.000 64 E CA 1.387 57.581 56.400 -0.343 0.000 0.803 64 E CB -0.731 28.822 29.700 -0.245 0.000 0.750 64 E HN 0.385 nan 8.360 nan 0.000 0.448 65 E N 0.134 120.259 120.200 -0.125 0.000 2.097 65 E HA -0.260 4.038 4.350 -0.087 0.000 0.196 65 E C 2.036 178.586 176.600 -0.082 0.000 1.000 65 E CA 1.131 57.482 56.400 -0.082 0.000 0.804 65 E CB -0.208 29.458 29.700 -0.056 0.000 0.740 65 E HN 0.311 nan 8.360 nan 0.000 0.454 66 A N 0.866 123.631 122.820 -0.092 0.000 1.898 66 A HA -0.156 4.112 4.320 -0.087 0.000 0.216 66 A C 2.122 179.652 177.584 -0.089 0.000 1.181 66 A CA 0.980 52.970 52.037 -0.078 0.000 0.620 66 A CB -0.468 18.491 19.000 -0.067 0.000 0.819 66 A HN 0.207 nan 8.150 nan 0.000 0.442 67 L N -0.133 121.013 121.223 -0.129 0.000 2.005 67 L HA -0.025 4.263 4.340 -0.087 0.000 0.207 67 L C 2.745 179.562 176.870 -0.089 0.000 1.072 67 L CA 2.136 56.904 54.840 -0.120 0.000 0.744 67 L CB -1.148 40.797 42.059 -0.192 0.000 0.895 67 L HN 0.372 nan 8.230 nan 0.000 0.433 68 A N -0.225 122.540 122.820 -0.092 0.000 1.915 68 A HA -0.347 3.921 4.320 -0.087 0.000 0.220 68 A C 2.602 180.165 177.584 -0.035 0.000 1.198 68 A CA 2.480 54.488 52.037 -0.048 0.000 0.647 68 A CB -0.794 18.181 19.000 -0.041 0.000 0.825 68 A HN 0.542 nan 8.150 nan 0.000 0.456 69 R N -1.007 119.467 120.500 -0.044 0.000 2.073 69 R HA -0.110 4.178 4.340 -0.087 0.000 0.229 69 R C 2.023 178.298 176.300 -0.042 0.000 1.120 69 R CA 1.378 57.456 56.100 -0.036 0.000 0.967 69 R CB -0.235 30.042 30.300 -0.039 0.000 0.862 69 R HN 0.508 nan 8.270 nan 0.000 0.436 70 E N 0.628 120.796 120.200 -0.053 0.000 2.110 70 E HA -0.171 4.127 4.350 -0.087 0.000 0.193 70 E C 1.985 178.557 176.600 -0.047 0.000 0.988 70 E CA 0.831 57.194 56.400 -0.061 0.000 0.804 70 E CB -0.070 29.592 29.700 -0.064 0.000 0.745 70 E HN 0.218 nan 8.360 nan 0.000 0.458 71 L N 1.309 122.507 121.223 -0.041 0.000 2.093 71 L HA -0.147 4.141 4.340 -0.087 0.000 0.208 71 L C 2.086 178.940 176.870 -0.027 0.000 1.085 71 L CA 1.506 56.321 54.840 -0.040 0.000 0.755 71 L CB -1.156 40.870 42.059 -0.055 0.000 0.904 71 L HN 0.164 nan 8.230 nan 0.000 0.435 72 N N -0.057 118.634 118.700 -0.015 0.000 2.039 72 N HA -0.244 4.444 4.740 -0.087 0.000 0.193 72 N C 1.808 177.316 175.510 -0.004 0.000 1.044 72 N CA 1.545 54.595 53.050 0.001 0.000 0.847 72 N CB -0.050 38.440 38.487 0.005 0.000 1.030 72 N HN 0.533 nan 8.380 nan 0.000 0.422 73 E N -0.394 119.794 120.200 -0.020 0.000 2.274 73 E HA -0.165 4.133 4.350 -0.087 0.000 0.194 73 E C 1.352 177.934 176.600 -0.029 0.000 0.996 73 E CA 0.984 57.368 56.400 -0.027 0.000 0.840 73 E CB -0.073 29.600 29.700 -0.045 0.000 0.772 73 E HN 0.557 nan 8.360 nan 0.000 0.491 74 E N 0.203 120.387 120.200 -0.027 0.000 2.251 74 E HA 0.120 4.418 4.350 -0.087 0.000 0.194 74 E C 1.765 178.398 176.600 0.056 0.000 0.964 74 E CA 0.353 56.755 56.400 0.003 0.000 0.868 74 E CB 0.403 30.108 29.700 0.008 0.000 0.828 74 E HN 0.283 nan 8.360 nan 0.000 0.481 75 L N -1.467 119.771 121.223 0.025 0.000 2.817 75 L HA 0.359 4.647 4.340 -0.087 0.000 0.248 75 L C 1.395 178.281 176.870 0.027 0.000 1.133 75 L CA 0.329 55.178 54.840 0.015 0.000 0.935 75 L CB 0.759 42.786 42.059 -0.053 0.000 1.266 75 L HN 0.250 nan 8.230 nan 0.000 0.535 76 G N 1.994 110.812 108.800 0.029 0.000 2.212 76 G HA2 -0.323 3.585 3.960 -0.087 0.000 0.266 76 G HA3 -0.323 3.585 3.960 -0.087 0.000 0.266 76 G C 0.481 175.420 174.900 0.064 0.000 0.978 76 G CA 0.688 45.815 45.100 0.045 0.000 0.632 76 G HN 0.480 nan 8.290 nan 0.000 0.537 77 I N -2.200 118.402 120.570 0.055 0.000 2.886 77 I HA 0.761 4.879 4.170 -0.087 0.000 0.299 77 I C 0.153 176.334 176.117 0.106 0.000 1.044 77 I CA -0.799 60.565 61.300 0.108 0.000 1.310 77 I CB 1.242 39.275 38.000 0.055 0.000 1.441 77 I HN 0.024 nan 8.210 nan 0.000 0.578 78 E N 3.419 123.723 120.200 0.173 0.000 2.183 78 E HA 0.570 4.868 4.350 -0.087 0.000 0.250 78 E C -0.890 175.834 176.600 0.207 0.000 0.901 78 E CA -0.682 55.804 56.400 0.143 0.000 0.741 78 E CB 1.293 31.066 29.700 0.122 0.000 1.182 78 E HN 0.822 nan 8.360 nan 0.000 0.425 79 A N 3.777 126.699 122.820 0.170 0.000 2.282 79 A HA 0.427 4.695 4.320 -0.087 0.000 0.319 79 A C -0.308 177.383 177.584 0.179 0.000 1.121 79 A CA -0.551 51.623 52.037 0.228 0.000 0.836 79 A CB 1.030 20.108 19.000 0.130 0.000 1.146 79 A HN 0.641 nan 8.150 nan 0.000 0.494 80 E N 0.878 121.220 120.200 0.236 0.000 2.133 80 E HA 0.482 4.780 4.350 -0.087 0.000 0.274 80 E C -1.276 175.412 176.600 0.146 0.000 0.930 80 E CA -0.482 56.030 56.400 0.187 0.000 0.770 80 E CB 1.308 31.170 29.700 0.270 0.000 1.104 80 E HN 0.408 nan 8.360 nan 0.000 0.403 81 V N 4.358 124.305 119.914 0.056 0.000 2.488 81 V HA 0.333 4.401 4.120 -0.087 0.000 0.277 81 V C 0.981 177.096 176.094 0.035 0.000 1.046 81 V CA 0.101 62.396 62.300 -0.008 0.000 0.986 81 V CB 1.015 32.736 31.823 -0.170 0.000 0.989 81 V HN 0.815 nan 8.190 nan 0.000 0.475 82 G N 3.707 112.552 108.800 0.074 0.000 2.695 82 G HA2 0.332 4.239 3.960 -0.087 0.000 0.213 82 G HA3 0.332 4.239 3.960 -0.087 0.000 0.213 82 G C -0.141 174.857 174.900 0.163 0.000 1.406 82 G CA -0.601 44.556 45.100 0.095 0.000 1.049 82 G HN 0.639 nan 8.290 nan 0.000 0.573 83 E N -0.578 119.701 120.200 0.132 0.000 2.413 83 E HA 0.105 4.403 4.350 -0.087 0.000 0.263 83 E C -0.455 176.225 176.600 0.134 0.000 1.015 83 E CA -0.392 56.084 56.400 0.127 0.000 0.916 83 E CB 1.172 30.913 29.700 0.069 0.000 0.947 83 E HN 0.215 nan 8.360 nan 0.000 0.440 84 L N 4.160 125.418 121.223 0.059 0.000 2.410 84 L HA 0.016 4.304 4.340 -0.087 0.000 0.273 84 L C 0.524 177.273 176.870 -0.201 0.000 1.144 84 L CA 0.530 55.180 54.840 -0.316 0.000 0.863 84 L CB 0.486 42.367 42.059 -0.297 0.000 1.140 84 L HN 0.388 nan 8.230 nan 0.000 0.463 85 K N 4.896 125.156 120.400 -0.233 0.000 2.350 85 K HA 0.407 4.675 4.320 -0.087 0.000 0.196 85 K C -0.358 176.209 176.600 -0.055 0.000 1.084 85 K CA 0.368 56.609 56.287 -0.076 0.000 0.967 85 K CB 0.338 32.857 32.500 0.032 0.000 0.950 85 K HN 0.569 nan 8.250 nan 0.000 0.512 86 L N -0.447 120.730 121.223 -0.077 0.000 2.556 86 L HA 0.516 4.804 4.340 -0.087 0.000 0.257 86 L C -1.969 174.925 176.870 0.041 0.000 0.955 86 L CA -0.730 54.128 54.840 0.031 0.000 0.850 86 L CB 2.365 44.506 42.059 0.137 0.000 1.398 86 L HN -0.020 nan 8.230 nan 0.000 0.412 87 A N 1.846 124.689 122.820 0.039 0.000 2.455 87 A HA 0.880 5.148 4.320 -0.087 0.000 0.300 87 A C -1.051 176.560 177.584 0.046 0.000 1.040 87 A CA -0.391 51.651 52.037 0.009 0.000 0.697 87 A CB 1.500 20.461 19.000 -0.064 0.000 1.265 87 A HN 1.000 nan 8.150 nan 0.000 0.407 88 C N 0.253 119.592 119.300 0.065 0.000 3.288 88 C HA 0.970 5.378 4.460 -0.087 0.000 0.318 88 C C -0.126 174.917 174.990 0.088 0.000 1.356 88 C CA 0.034 59.099 59.018 0.078 0.000 1.359 88 C CB 1.108 28.922 27.740 0.124 0.000 1.688 88 C HN 1.530 nan 8.230 nan 0.000 0.467 89 T N -0.673 113.949 114.554 0.113 0.000 2.888 89 T HA 0.789 5.087 4.350 -0.087 0.000 0.284 89 T C -1.007 173.817 174.700 0.208 0.000 1.017 89 T CA -0.124 62.094 62.100 0.196 0.000 1.022 89 T CB 1.416 70.427 68.868 0.237 0.000 1.013 89 T HN 1.239 nan 8.240 nan 0.000 0.465 90 H N -0.183 118.924 119.070 0.061 0.000 3.012 90 H HA 0.591 5.096 4.556 -0.086 0.000 0.367 90 H C -1.319 173.893 175.328 -0.194 0.000 1.211 90 H CA -0.502 55.472 56.048 -0.122 0.000 1.139 90 H CB 2.203 31.791 29.762 -0.290 0.000 1.838 90 H HN 0.686 nan 8.280 nan 0.000 0.550 91 S N 3.301 118.526 115.700 -0.791 0.000 2.438 91 S HA 0.201 4.619 4.470 -0.087 0.000 0.316 91 S C -0.936 173.365 174.600 -0.498 0.000 1.084 91 S CA -0.525 57.372 58.200 -0.505 0.000 1.107 91 S CB -0.039 62.942 63.200 -0.366 0.000 0.981 91 S HN 0.495 nan 8.310 nan 0.000 0.466 92 Y N 3.063 123.361 120.300 -0.003 0.000 2.832 92 Y HA 0.439 4.935 4.550 -0.089 0.000 0.372 92 Y C 1.492 177.386 175.900 -0.011 0.000 1.238 92 Y CA 0.180 58.314 58.100 0.057 0.000 1.713 92 Y CB -0.247 38.273 38.460 0.100 0.000 1.809 92 Y HN 1.065 nan 8.280 nan 0.000 0.472 93 G N 0.611 109.435 108.800 0.041 0.000 2.742 93 G HA2 -0.336 3.572 3.960 -0.087 0.000 0.255 93 G HA3 -0.336 3.572 3.960 -0.087 0.000 0.255 93 G C 0.708 175.579 174.900 -0.047 0.000 1.322 93 G CA 0.306 45.408 45.100 0.003 0.000 0.967 93 G HN 0.397 nan 8.290 nan 0.000 0.556 94 D N 0.647 121.024 120.400 -0.038 0.000 2.354 94 D HA 0.209 4.797 4.640 -0.087 0.000 0.209 94 D C 1.213 177.455 176.300 -0.096 0.000 1.015 94 D CA 0.705 54.662 54.000 -0.072 0.000 0.867 94 D CB 0.216 40.987 40.800 -0.048 0.000 0.933 94 D HN 0.276 nan 8.370 nan 0.000 0.520 95 V N 1.377 121.263 119.914 -0.047 0.000 2.372 95 V HA 0.403 4.471 4.120 -0.087 0.000 0.261 95 V C 0.942 176.991 176.094 -0.075 0.000 1.055 95 V CA -0.586 61.698 62.300 -0.028 0.000 0.930 95 V CB 0.888 32.749 31.823 0.064 0.000 1.031 95 V HN 0.026 nan 8.190 nan 0.000 0.479 96 G N 6.066 114.728 108.800 -0.229 0.000 2.329 96 G HA2 0.640 4.548 3.960 -0.087 0.000 0.309 96 G HA3 0.640 4.548 3.960 -0.087 0.000 0.309 96 G C -0.446 174.446 174.900 -0.013 0.000 1.110 96 G CA -0.453 44.408 45.100 -0.397 0.000 0.923 96 G HN 0.872 nan 8.290 nan 0.000 0.430 97 I N 0.434 121.118 120.570 0.191 0.000 2.493 97 I HA 0.690 4.808 4.170 -0.087 0.000 0.298 97 I C -0.915 175.422 176.117 0.367 0.000 0.998 97 I CA -1.270 60.212 61.300 0.305 0.000 1.137 97 I CB 2.373 40.530 38.000 0.261 0.000 1.310 97 I HN 0.273 nan 8.210 nan 0.000 0.445 98 L N 7.120 128.507 121.223 0.274 0.000 2.316 98 L HA 0.568 4.856 4.340 -0.087 0.000 0.280 98 L C -0.775 176.101 176.870 0.010 0.000 1.006 98 L CA -0.596 54.312 54.840 0.112 0.000 0.836 98 L CB 1.114 43.165 42.059 -0.013 0.000 1.221 98 L HN 0.656 nan 8.230 nan 0.000 0.418 99 I N 5.503 126.046 120.570 -0.046 0.000 2.385 99 I HA 0.304 4.422 4.170 -0.087 0.000 0.294 99 I C -0.346 175.572 176.117 -0.333 0.000 0.988 99 I CA -0.600 60.550 61.300 -0.250 0.000 1.265 99 I CB 1.660 39.393 38.000 -0.445 0.000 1.388 99 I HN 0.481 nan 8.210 nan 0.000 0.480 100 L N 6.189 127.179 121.223 -0.388 0.000 2.329 100 L HA 0.505 4.793 4.340 -0.087 0.000 0.279 100 L C -0.991 175.517 176.870 -0.603 0.000 1.014 100 L CA -0.531 54.076 54.840 -0.388 0.000 0.814 100 L CB 1.317 43.251 42.059 -0.209 0.000 1.257 100 L HN 0.358 nan 8.230 nan 0.000 0.424 101 F N 1.615 121.281 119.950 -0.474 0.000 2.458 101 F HA 0.523 4.992 4.527 -0.098 0.000 0.336 101 F C -0.417 174.894 175.800 -0.815 0.000 1.114 101 F CA -0.502 57.105 58.000 -0.655 0.000 0.987 101 F CB 1.367 39.880 39.000 -0.812 0.000 1.130 101 F HN 0.205 nan 8.300 nan 0.000 0.458 102 Y N 0.749 120.819 120.300 -0.384 0.000 2.446 102 Y HA 0.299 4.798 4.550 -0.084 0.000 0.345 102 Y C -0.008 175.737 175.900 -0.258 0.000 0.984 102 Y CA -1.197 56.756 58.100 -0.245 0.000 1.058 102 Y CB 1.601 39.972 38.460 -0.148 0.000 1.220 102 Y HN 0.511 nan 8.280 nan 0.000 0.455 103 E N 3.293 123.528 120.200 0.059 0.000 2.316 103 E HA 0.246 4.544 4.350 -0.087 0.000 0.275 103 E C -1.085 175.578 176.600 0.105 0.000 1.029 103 E CA -0.223 56.244 56.400 0.111 0.000 0.871 103 E CB 0.457 30.222 29.700 0.108 0.000 1.022 103 E HN 0.401 nan 8.360 nan 0.000 0.418 104 I N 7.448 128.093 120.570 0.125 0.000 2.428 104 I HA 0.070 4.188 4.170 -0.087 0.000 0.279 104 I C 0.739 176.983 176.117 0.212 0.000 1.040 104 I CA -0.115 61.270 61.300 0.141 0.000 1.171 104 I CB 0.733 38.798 38.000 0.107 0.000 1.312 104 I HN 0.760 nan 8.210 nan 0.000 0.470 105 L N 5.336 126.545 121.223 -0.024 0.000 2.209 105 L HA 0.072 4.360 4.340 -0.087 0.000 0.207 105 L C -0.048 176.709 176.870 -0.188 0.000 1.094 105 L CA 1.050 55.698 54.840 -0.320 0.000 0.790 105 L CB 0.010 41.413 42.059 -1.092 0.000 0.932 105 L HN 0.406 nan 8.230 nan 0.000 0.447 106 Y N -1.276 119.222 120.300 0.330 0.000 2.373 106 Y HA 0.397 4.893 4.550 -0.091 0.000 0.336 106 Y C -0.657 175.464 175.900 0.369 0.000 0.979 106 Y CA -1.289 56.907 58.100 0.161 0.000 1.080 106 Y CB 1.427 39.932 38.460 0.076 0.000 1.190 106 Y HN 0.045 nan 8.280 nan 0.000 0.446 107 W N 1.073 122.508 121.300 0.224 0.000 3.066 107 W HA 0.711 5.399 4.660 0.048 0.000 0.330 107 W C -2.349 174.239 176.519 0.114 0.000 1.253 107 W CA -1.492 55.941 57.345 0.147 0.000 1.187 107 W CB 0.962 30.503 29.460 0.134 0.000 1.434 107 W HN 0.159 nan 8.180 nan 0.000 0.572 108 K N 2.050 122.630 120.400 0.300 0.000 2.159 108 K HA 0.644 4.912 4.320 -0.087 0.000 0.266 108 K C 0.244 177.025 176.600 0.302 0.000 0.975 108 K CA -0.127 56.269 56.287 0.181 0.000 0.865 108 K CB 1.388 33.962 32.500 0.123 0.000 1.087 108 K HN 1.111 nan 8.250 nan 0.000 0.446 109 G N 1.728 110.662 108.800 0.224 0.000 2.756 109 G HA2 -0.167 3.741 3.960 -0.087 0.000 0.678 109 G HA3 -0.167 3.741 3.960 -0.087 0.000 0.678 109 G C -1.135 173.992 174.900 0.380 0.000 1.349 109 G CA -0.825 44.422 45.100 0.245 0.000 0.847 109 G HN 0.457 nan 8.290 nan 0.000 0.548 110 E N 0.648 121.025 120.200 0.295 0.000 2.191 110 E HA 0.590 4.888 4.350 -0.087 0.000 0.274 110 E C -2.038 174.712 176.600 0.250 0.000 0.948 110 E CA -1.594 55.013 56.400 0.344 0.000 0.802 110 E CB 1.441 31.302 29.700 0.268 0.000 1.137 110 E HN 0.358 nan 8.360 nan 0.000 0.397 111 P HA 0.256 nan 4.420 nan 0.000 0.275 111 P C -0.558 176.798 177.300 0.093 0.000 1.228 111 P CA -0.209 62.946 63.100 0.091 0.000 0.786 111 P CB 0.623 32.309 31.700 -0.024 0.000 0.927 112 R N 0.386 120.924 120.500 0.064 0.000 2.774 112 R HA 0.796 5.084 4.340 -0.087 0.000 0.272 112 R C -1.121 175.216 176.300 0.063 0.000 1.000 112 R CA -1.285 54.854 56.100 0.066 0.000 0.906 112 R CB 1.250 31.592 30.300 0.071 0.000 1.227 112 R HN 0.286 nan 8.270 nan 0.000 0.468 113 A N 2.077 124.935 122.820 0.063 0.000 2.990 113 A HA 0.167 4.435 4.320 -0.087 0.000 0.282 113 A C 0.406 178.027 177.584 0.062 0.000 1.688 113 A CA -0.432 51.654 52.037 0.082 0.000 1.391 113 A CB -0.215 18.822 19.000 0.062 0.000 1.112 113 A HN 0.797 nan 8.150 nan 0.000 0.588 114 K N -0.460 119.983 120.400 0.072 0.000 2.366 114 K HA -0.055 4.213 4.320 -0.087 0.000 0.198 114 K C 1.248 177.876 176.600 0.047 0.000 1.044 114 K CA 1.490 57.806 56.287 0.047 0.000 0.973 114 K CB 0.096 32.622 32.500 0.043 0.000 0.767 114 K HN 0.921 nan 8.250 nan 0.000 0.475 115 H N -1.521 117.484 119.070 -0.109 0.000 2.602 115 H HA 0.144 4.650 4.556 -0.084 0.000 0.222 115 H C -0.234 174.925 175.328 -0.281 0.000 0.886 115 H CA -0.088 55.816 56.048 -0.239 0.000 1.008 115 H CB 0.445 29.983 29.762 -0.373 0.000 1.380 115 H HN 0.009 nan 8.280 nan 0.000 0.417 116 H N 0.091 119.080 119.070 -0.134 0.000 2.547 116 H HA 0.149 4.642 4.556 -0.104 0.000 0.362 116 H C 1.252 176.456 175.328 -0.207 0.000 1.181 116 H CA 0.294 56.209 56.048 -0.223 0.000 1.376 116 H CB 1.081 30.762 29.762 -0.133 0.000 1.488 116 H HN 0.203 nan 8.280 nan 0.000 0.583 117 M N 0.555 120.082 119.600 -0.122 0.000 2.086 117 M HA -0.068 4.360 4.480 -0.087 0.000 0.261 117 M C 0.121 176.388 176.300 -0.055 0.000 1.067 117 M CA 2.038 57.268 55.300 -0.117 0.000 1.116 117 M CB 0.288 32.788 32.600 -0.167 0.000 1.348 117 M HN 0.537 nan 8.290 nan 0.000 0.407 118 M N -0.712 118.848 119.600 -0.067 0.000 2.550 118 M HA 0.449 4.877 4.480 -0.087 0.000 0.292 118 M C -1.559 174.774 176.300 0.056 0.000 1.221 118 M CA -0.593 54.732 55.300 0.041 0.000 0.873 118 M CB 3.037 35.736 32.600 0.165 0.000 1.727 118 M HN -0.004 nan 8.290 nan 0.000 0.459 119 L N 1.224 122.485 121.223 0.064 0.000 2.334 119 L HA 0.620 4.908 4.340 -0.087 0.000 0.273 119 L C -0.784 176.094 176.870 0.014 0.000 1.013 119 L CA -0.398 54.434 54.840 -0.014 0.000 0.816 119 L CB 2.062 44.059 42.059 -0.104 0.000 1.278 119 L HN 0.680 nan 8.230 nan 0.000 0.431 120 E N 1.325 121.476 120.200 -0.080 0.000 2.321 120 E HA 0.291 4.589 4.350 -0.087 0.000 0.278 120 E C -1.998 174.462 176.600 -0.233 0.000 0.902 120 E CA -0.642 55.693 56.400 -0.108 0.000 0.758 120 E CB 1.663 31.277 29.700 -0.143 0.000 1.213 120 E HN 0.360 nan 8.360 nan 0.000 0.426 121 W N 5.947 127.221 121.300 -0.043 0.000 2.308 121 W HA 0.418 5.027 4.660 -0.086 0.000 0.311 121 W C -0.062 176.383 176.519 -0.123 0.000 1.088 121 W CA -0.492 56.821 57.345 -0.054 0.000 1.309 121 W CB 0.471 29.911 29.460 -0.032 0.000 1.229 121 W HN 0.337 nan 8.180 nan 0.000 0.427 122 I N -1.124 119.481 120.570 0.058 0.000 2.740 122 I HA 0.520 4.638 4.170 -0.087 0.000 0.303 122 I C -0.175 175.934 176.117 -0.014 0.000 1.044 122 I CA -1.556 59.712 61.300 -0.053 0.000 1.064 122 I CB 1.429 39.340 38.000 -0.149 0.000 1.249 122 I HN 0.267 nan 8.210 nan 0.000 0.433 123 H N 4.242 123.335 119.070 0.039 0.000 3.001 123 H HA 0.078 4.583 4.556 -0.085 0.000 0.334 123 H C -1.725 173.635 175.328 0.053 0.000 1.034 123 H CA -0.442 55.635 56.048 0.048 0.000 1.420 123 H CB 0.529 30.310 29.762 0.032 0.000 1.405 123 H HN 0.485 nan 8.280 nan 0.000 0.593 124 P HA -0.182 nan 4.420 nan 0.000 0.217 124 P C 1.350 178.851 177.300 0.335 0.000 1.150 124 P CA 1.025 64.280 63.100 0.257 0.000 0.832 124 P CB 0.326 32.206 31.700 0.300 0.000 0.787 125 E N 0.360 120.681 120.200 0.202 0.000 2.147 125 E HA -0.259 4.039 4.350 -0.087 0.000 0.199 125 E C 1.955 178.639 176.600 0.139 0.000 1.005 125 E CA 1.506 57.974 56.400 0.113 0.000 0.810 125 E CB -0.704 28.998 29.700 0.002 0.000 0.736 125 E HN 0.293 nan 8.360 nan 0.000 0.460 126 E N -0.547 119.689 120.200 0.059 0.000 2.204 126 E HA -0.143 4.155 4.350 -0.087 0.000 0.194 126 E C 1.925 178.304 176.600 -0.368 0.000 0.989 126 E CA 0.701 56.973 56.400 -0.213 0.000 0.824 126 E CB -0.140 29.449 29.700 -0.184 0.000 0.756 126 E HN 0.319 nan 8.360 nan 0.000 0.477 127 L N 0.623 121.778 121.223 -0.113 0.000 2.137 127 L HA -0.256 4.032 4.340 -0.087 0.000 0.213 127 L C 2.363 179.205 176.870 -0.047 0.000 1.085 127 L CA 1.392 56.167 54.840 -0.108 0.000 0.760 127 L CB -0.350 41.669 42.059 -0.067 0.000 0.893 127 L HN 0.085 nan 8.230 nan 0.000 0.434 128 K N -0.424 120.023 120.400 0.078 0.000 2.211 128 K HA -0.194 4.074 4.320 -0.087 0.000 0.204 128 K C 0.815 177.499 176.600 0.139 0.000 1.047 128 K CA 1.571 57.954 56.287 0.160 0.000 0.935 128 K CB -0.155 32.483 32.500 0.230 0.000 0.728 128 K HN 0.647 nan 8.250 nan 0.000 0.452 129 H N -1.875 117.225 119.070 0.049 0.000 2.562 129 H HA 0.358 4.863 4.556 -0.084 0.000 0.249 129 H C -0.541 174.790 175.328 0.005 0.000 1.195 129 H CA -0.867 55.199 56.048 0.029 0.000 0.938 129 H CB 0.277 30.050 29.762 0.018 0.000 1.891 129 H HN -0.223 nan 8.280 nan 0.000 0.595 130 R N 0.933 121.350 120.500 -0.137 0.000 2.670 130 R HA 0.269 4.557 4.340 -0.087 0.000 0.289 130 R C -0.636 175.690 176.300 0.043 0.000 0.965 130 R CA -1.012 55.022 56.100 -0.111 0.000 0.899 130 R CB 1.360 31.477 30.300 -0.304 0.000 1.173 130 R HN 0.331 nan 8.270 nan 0.000 0.456 131 N N 3.479 122.273 118.700 0.157 0.000 2.427 131 N HA 0.084 4.772 4.740 -0.087 0.000 0.269 131 N C -0.349 175.266 175.510 0.175 0.000 1.235 131 N CA 0.183 53.331 53.050 0.162 0.000 0.934 131 N CB 0.000 38.584 38.487 0.161 0.000 1.121 131 N HN 0.524 nan 8.380 nan 0.000 0.480 132 I N 0.261 120.885 120.570 0.091 0.000 2.934 132 I HA 0.658 4.776 4.170 -0.087 0.000 0.306 132 I C -2.613 173.528 176.117 0.041 0.000 1.110 132 I CA -2.753 58.578 61.300 0.052 0.000 1.019 132 I CB 2.222 40.221 38.000 -0.003 0.000 1.227 132 I HN 0.155 nan 8.210 nan 0.000 0.434 133 P HA -0.015 nan 4.420 nan 0.000 0.261 133 P C 0.192 177.527 177.300 0.058 0.000 1.173 133 P CA 0.364 63.516 63.100 0.086 0.000 0.760 133 P CB 0.559 32.338 31.700 0.132 0.000 0.783 134 E N 3.914 124.142 120.200 0.047 0.000 2.267 134 E HA -0.217 4.081 4.350 -0.087 0.000 0.197 134 E C 1.802 178.210 176.600 -0.321 0.000 0.998 134 E CA 1.769 58.109 56.400 -0.100 0.000 0.830 134 E CB -0.635 29.033 29.700 -0.054 0.000 0.751 134 E HN 0.480 nan 8.360 nan 0.000 0.491 135 A N 0.245 122.809 122.820 -0.426 0.000 2.015 135 A HA -0.153 4.115 4.320 -0.087 0.000 0.219 135 A C 1.789 179.363 177.584 -0.017 0.000 1.163 135 A CA 1.578 53.422 52.037 -0.322 0.000 0.646 135 A CB -0.352 18.583 19.000 -0.108 0.000 0.806 135 A HN 0.243 nan 8.150 nan 0.000 0.448 136 N N -0.806 117.919 118.700 0.041 0.000 2.368 136 N HA -0.042 4.646 4.740 -0.087 0.000 0.178 136 N C 1.718 177.210 175.510 -0.031 0.000 1.021 136 N CA 1.191 54.280 53.050 0.065 0.000 0.875 136 N CB -0.450 38.118 38.487 0.135 0.000 1.020 136 N HN 0.468 nan 8.380 nan 0.000 0.433 137 R N 1.870 122.360 120.500 -0.016 0.000 2.103 137 R HA -0.013 4.275 4.340 -0.087 0.000 0.242 137 R C 1.590 177.889 176.300 -0.001 0.000 1.142 137 R CA 1.637 57.739 56.100 0.004 0.000 0.960 137 R CB -0.262 30.058 30.300 0.034 0.000 0.858 137 R HN 0.094 nan 8.270 nan 0.000 0.439 138 K N -0.251 120.139 120.400 -0.017 0.000 2.283 138 K HA -0.023 4.245 4.320 -0.087 0.000 0.202 138 K C 1.034 177.550 176.600 -0.140 0.000 1.048 138 K CA 1.492 57.783 56.287 0.007 0.000 0.948 138 K CB 0.001 32.530 32.500 0.050 0.000 0.742 138 K HN 0.527 nan 8.250 nan 0.000 0.458 139 I N -2.695 117.701 120.570 -0.290 0.000 3.833 139 I HA 0.131 4.249 4.170 -0.087 0.000 0.328 139 I C 0.917 176.599 176.117 -0.725 0.000 1.554 139 I CA -0.355 60.591 61.300 -0.590 0.000 1.116 139 I CB 0.366 38.203 38.000 -0.271 0.000 1.182 139 I HN -0.167 nan 8.210 nan 0.000 0.459 140 L N 2.490 123.375 121.223 -0.564 0.000 2.129 140 L HA -0.213 4.075 4.340 -0.087 0.000 0.212 140 L C 2.841 179.489 176.870 -0.369 0.000 1.087 140 L CA 2.146 56.759 54.840 -0.378 0.000 0.757 140 L CB -0.853 41.155 42.059 -0.085 0.000 0.896 140 L HN 0.521 nan 8.230 nan 0.000 0.434 141 H N -0.851 118.048 119.070 -0.285 0.000 2.299 141 H HA -0.142 4.363 4.556 -0.084 0.000 0.302 141 H C 2.048 177.278 175.328 -0.164 0.000 1.078 141 H CA 1.602 57.427 56.048 -0.372 0.000 1.323 141 H CB -0.784 28.255 29.762 -1.205 0.000 1.381 141 H HN 0.321 nan 8.280 nan 0.000 0.498 142 K N 0.565 120.770 120.400 -0.325 0.000 2.103 142 K HA -0.068 4.200 4.320 -0.087 0.000 0.207 142 K C 2.503 178.993 176.600 -0.182 0.000 1.048 142 K CA 1.399 57.575 56.287 -0.184 0.000 0.930 142 K CB -0.060 32.322 32.500 -0.197 0.000 0.716 142 K HN 0.196 nan 8.250 nan 0.000 0.444 143 I N -0.152 120.235 120.570 -0.305 0.000 2.142 143 I HA -0.319 3.799 4.170 -0.087 0.000 0.240 143 I C 1.947 177.894 176.117 -0.285 0.000 1.078 143 I CA 1.509 62.573 61.300 -0.393 0.000 1.343 143 I CB -0.332 37.340 38.000 -0.547 0.000 1.046 143 I HN 0.183 nan 8.210 nan 0.000 0.405 144 Y N 0.769 120.990 120.300 -0.131 0.000 2.151 144 Y HA -0.346 4.153 4.550 -0.085 0.000 0.284 144 Y C 2.757 178.628 175.900 -0.049 0.000 1.166 144 Y CA 1.291 59.356 58.100 -0.058 0.000 1.163 144 Y CB -0.207 38.300 38.460 0.078 0.000 0.974 144 Y HN 0.092 nan 8.280 nan 0.000 0.511 145 K N 0.431 120.908 120.400 0.128 0.000 1.985 145 K HA -0.220 4.048 4.320 -0.087 0.000 0.210 145 K C 2.301 178.918 176.600 0.027 0.000 1.047 145 K CA 1.226 57.557 56.287 0.074 0.000 0.932 145 K CB -0.421 32.113 32.500 0.057 0.000 0.716 145 K HN 0.273 nan 8.250 nan 0.000 0.439 146 A N 1.093 123.907 122.820 -0.010 0.000 2.084 146 A HA -0.132 4.136 4.320 -0.087 0.000 0.221 146 A C 1.921 179.499 177.584 -0.010 0.000 1.161 146 A CA 1.264 53.305 52.037 0.007 0.000 0.653 146 A CB -0.426 18.601 19.000 0.044 0.000 0.802 146 A HN 0.339 nan 8.150 nan 0.000 0.457 147 L N -1.734 119.445 121.223 -0.074 0.000 2.567 147 L HA 0.244 4.532 4.340 -0.087 0.000 0.225 147 L C 1.439 178.311 176.870 0.004 0.000 1.119 147 L CA 0.474 55.266 54.840 -0.079 0.000 0.871 147 L CB -0.087 41.875 42.059 -0.162 0.000 1.036 147 L HN 0.551 nan 8.230 nan 0.000 0.459 148 G N 0.970 109.785 108.800 0.025 0.000 2.203 148 G HA2 -0.210 3.698 3.960 -0.087 0.000 0.231 148 G HA3 -0.210 3.698 3.960 -0.087 0.000 0.231 148 G C -0.365 174.556 174.900 0.034 0.000 1.058 148 G CA -0.221 44.898 45.100 0.032 0.000 0.781 148 G HN 0.210 nan 8.290 nan 0.000 0.496 149 L N -0.460 120.793 121.223 0.051 0.000 2.376 149 L HA 0.747 5.035 4.340 -0.087 0.000 0.258 149 L C 0.096 177.001 176.870 0.058 0.000 1.013 149 L CA -1.421 53.438 54.840 0.033 0.000 0.822 149 L CB 1.746 43.812 42.059 0.013 0.000 1.388 149 L HN 0.261 nan 8.230 nan 0.000 0.413 150 E N 0.049 120.260 120.200 0.019 0.000 2.248 150 E HA 0.039 4.337 4.350 -0.087 0.000 0.272 150 E C -0.057 176.592 176.600 0.083 0.000 1.008 150 E CA -0.657 55.788 56.400 0.075 0.000 0.856 150 E CB 1.705 31.437 29.700 0.053 0.000 1.120 150 E HN 0.736 nan 8.360 nan 0.000 0.397 151 W N 3.603 124.911 121.300 0.013 0.000 2.379 151 W HA 0.011 4.619 4.660 -0.088 0.000 0.307 151 W C 0.761 177.267 176.519 -0.022 0.000 1.200 151 W CA 1.450 58.828 57.345 0.055 0.000 1.297 151 W CB 0.330 29.883 29.460 0.155 0.000 1.140 151 W HN 0.549 nan 8.180 nan 0.000 0.507 152 R N 0.000 120.457 120.500 -0.072 0.000 2.786 152 R HA 0.000 4.288 4.340 -0.087 0.000 0.208 152 R CA 0.000 55.941 56.100 -0.265 0.000 0.921 152 R CB 0.000 29.938 30.300 -0.603 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535