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 1w0y_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAERTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 N N 0.375 119.106 118.700 0.052 0.000 2.407 2 N HA 0.662 5.401 4.740 -0.001 0.000 0.277 2 N C -0.241 175.299 175.510 0.050 0.000 0.995 2 N CA 0.236 53.309 53.050 0.038 0.000 0.903 2 N CB 1.961 40.464 38.487 0.028 0.000 1.218 2 N HN 1.054 nan 8.380 nan 0.000 0.487 3 A N 1.207 124.057 122.820 0.051 0.000 2.313 3 A HA 0.560 4.879 4.320 -0.001 0.000 0.323 3 A C -0.410 177.237 177.584 0.106 0.000 1.133 3 A CA -0.727 51.363 52.037 0.088 0.000 0.847 3 A CB 0.510 19.563 19.000 0.088 0.000 1.308 3 A HN 0.571 nan 8.150 nan 0.000 0.475 4 F N 1.732 121.687 119.950 0.008 0.000 2.548 4 F HA 0.241 4.767 4.527 -0.001 0.000 0.403 4 F C 0.570 176.372 175.800 0.003 0.000 1.004 4 F CA 0.897 58.900 58.000 0.005 0.000 1.177 4 F CB -0.898 38.105 39.000 0.005 0.000 0.974 4 F HN 0.619 nan 8.300 nan 0.000 0.541 9 R N 1.248 121.706 120.500 -0.071 0.000 2.441 9 R HA 0.538 4.877 4.340 -0.001 0.000 0.284 9 R C -1.990 174.270 176.300 -0.066 0.000 1.070 9 R CA -1.446 54.616 56.100 -0.062 0.000 1.047 9 R CB -0.020 30.246 30.300 -0.057 0.000 1.016 9 R HN -0.113 nan 8.270 nan 0.000 0.477 10 P HA 0.055 nan 4.420 nan 0.000 0.272 10 P C -0.166 177.079 177.300 -0.091 0.000 1.223 10 P CA -0.270 62.784 63.100 -0.076 0.000 0.784 10 P CB 0.541 32.198 31.700 -0.072 0.000 0.923 11 G N 0.678 109.411 108.800 -0.112 0.000 2.414 11 G HA2 0.351 4.310 3.960 -0.001 0.000 0.236 11 G HA3 0.351 4.310 3.960 -0.001 0.000 0.236 11 G C -0.381 174.424 174.900 -0.158 0.000 1.293 11 G CA -0.059 44.956 45.100 -0.142 0.000 0.869 11 G HN 0.504 nan 8.290 nan 0.000 0.556 12 S N 2.255 117.860 115.700 -0.157 0.000 2.776 12 S HA 0.390 4.859 4.470 -0.001 0.000 0.284 12 S C -0.209 174.288 174.600 -0.172 0.000 1.160 12 S CA -0.861 57.247 58.200 -0.153 0.000 1.051 12 S CB 0.933 64.075 63.200 -0.098 0.000 1.037 12 S HN 0.796 nan 8.310 nan 0.000 0.485 22 c N 0.563 119.434 118.600 0.452 0.000 2.376 22 c HA 0.914 5.483 4.570 -0.001 0.000 0.335 22 c C 1.171 175.577 174.090 0.527 0.000 1.229 22 c CA -0.425 56.115 56.329 0.351 0.000 1.867 22 c CB 0.829 43.461 42.510 0.202 0.000 2.319 22 c HN 0.880 nan 8.230 nan 0.000 0.515 23 S N 3.010 118.916 115.700 0.345 0.000 2.640 23 S HA 0.531 5.000 4.470 -0.001 0.000 0.262 23 S C -0.148 174.505 174.600 0.090 0.000 1.232 23 S CA -0.270 58.135 58.200 0.340 0.000 0.988 23 S CB 0.247 63.554 63.200 0.179 0.000 1.034 23 S HN 0.975 nan 8.310 nan 0.000 0.569 31 F N 2.246 122.060 119.950 -0.228 0.000 2.615 31 F HA 0.113 4.639 4.527 -0.001 0.000 0.297 31 F C 1.693 177.421 175.800 -0.120 0.000 1.124 31 F CA 0.535 58.433 58.000 -0.170 0.000 1.451 31 F CB 0.099 38.996 39.000 -0.171 0.000 1.103 31 F HN -0.077 nan 8.300 nan 0.000 0.569 32 K N -0.442 119.973 120.400 0.024 0.000 7.952 32 K HA -0.335 3.984 4.320 -0.001 0.000 0.482 32 K C 0.239 176.851 176.600 0.019 0.000 0.374 32 K CA 1.994 58.279 56.287 -0.003 0.000 1.938 32 K CB -1.895 30.596 32.500 -0.015 0.000 0.742 32 K HN 0.490 nan 8.250 nan 0.000 0.896 33 D N 0.046 120.474 120.400 0.047 0.000 2.382 33 D HA 0.411 5.050 4.640 -0.001 0.000 0.245 33 D C 1.164 177.485 176.300 0.035 0.000 1.120 33 D CA 0.802 54.825 54.000 0.038 0.000 0.890 33 D CB 1.261 42.087 40.800 0.042 0.000 1.201 33 D HN 0.296 nan 8.370 nan 0.000 0.433 34 A N 3.223 126.067 122.820 0.040 0.000 1.873 34 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 34 A C 1.942 179.567 177.584 0.068 0.000 1.186 34 A CA 1.241 53.317 52.037 0.065 0.000 0.616 34 A CB -0.676 18.367 19.000 0.071 0.000 0.823 34 A HN 0.677 nan 8.150 nan 0.000 0.442 35 E N 0.101 120.329 120.200 0.046 0.000 2.204 35 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 35 E C 2.130 178.738 176.600 0.014 0.000 0.989 35 E CA 1.023 57.446 56.400 0.039 0.000 0.824 35 E CB -0.199 29.519 29.700 0.030 0.000 0.756 35 E HN 0.612 nan 8.360 nan 0.000 0.477 36 R N -1.090 119.403 120.500 -0.013 0.000 2.075 36 R HA 0.039 4.378 4.340 -0.001 0.000 0.226 36 R C 2.228 178.381 176.300 -0.246 0.000 1.114 36 R CA 1.542 57.582 56.100 -0.100 0.000 0.972 36 R CB -0.261 30.014 30.300 -0.042 0.000 0.869 36 R HN 0.115 nan 8.270 nan 0.000 0.437 37 T N 1.297 115.768 114.554 -0.137 0.000 2.821 37 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 37 T C 1.612 176.377 174.700 0.110 0.000 1.046 37 T CA 1.185 63.206 62.100 -0.133 0.000 1.139 37 T CB 0.009 68.772 68.868 -0.175 0.000 0.871 37 T HN 0.235 nan 8.240 nan 0.000 0.454 38 K N 0.485 120.990 120.400 0.174 0.000 2.057 38 K HA 0.044 4.363 4.320 -0.001 0.000 0.206 38 K C 2.188 178.906 176.600 0.196 0.000 1.050 38 K CA 0.736 57.192 56.287 0.283 0.000 0.935 38 K CB -0.368 32.253 32.500 0.202 0.000 0.715 38 K HN 0.115 nan 8.250 nan 0.000 0.439 39 L N 0.852 122.123 121.223 0.079 0.000 2.042 39 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 39 L C 2.052 178.942 176.870 0.032 0.000 1.076 39 L CA 1.603 56.463 54.840 0.034 0.000 0.749 39 L CB -0.497 41.556 42.059 -0.011 0.000 0.893 39 L HN 0.130 nan 8.230 nan 0.000 0.432 40 F N -1.507 118.342 119.950 -0.168 0.000 2.128 40 F HA -0.216 4.311 4.527 -0.001 0.000 0.295 40 F C 2.256 178.110 175.800 0.090 0.000 1.100 40 F CA 1.636 59.541 58.000 -0.158 0.000 1.260 40 F CB -0.717 37.958 39.000 -0.542 0.000 1.009 40 F HN 0.239 nan 8.300 nan 0.000 0.476 41 W N 1.232 122.531 121.300 -0.000 0.000 2.374 41 W HA -0.211 4.448 4.660 -0.001 0.000 0.288 41 W C 2.234 178.756 176.519 0.004 0.000 1.218 41 W CA 1.560 58.934 57.345 0.048 0.000 1.245 41 W CB -0.418 29.278 29.460 0.394 0.000 1.126 41 W HN 0.195 nan 8.180 nan 0.000 0.545 42 I N 0.456 121.066 120.570 0.066 0.000 2.264 42 I HA -0.344 3.825 4.170 -0.001 0.000 0.248 42 I C 2.265 178.282 176.117 -0.167 0.000 1.111 42 I CA 1.874 63.157 61.300 -0.027 0.000 1.382 42 I CB -0.186 37.832 38.000 0.030 0.000 1.060 42 I HN -0.229 nan 8.210 nan 0.000 0.418 43 S N -0.510 115.064 115.700 -0.210 0.000 2.387 43 S HA -0.128 4.342 4.470 -0.001 0.000 0.221 43 S C 1.760 176.162 174.600 -0.330 0.000 1.041 43 S CA 0.559 58.627 58.200 -0.221 0.000 0.959 43 S CB -0.491 62.612 63.200 -0.162 0.000 0.843 43 S HN 0.545 nan 8.310 nan 0.000 0.488 44 Y N 3.217 123.119 120.300 -0.664 0.000 2.193 44 Y HA -0.231 4.318 4.550 -0.001 0.000 0.285 44 Y C 2.440 177.925 175.900 -0.690 0.000 1.166 44 Y CA 1.631 59.284 58.100 -0.744 0.000 1.181 44 Y CB -0.312 37.431 38.460 -1.195 0.000 0.976 44 Y HN 0.369 nan 8.280 nan 0.000 0.520 45 S N -1.922 113.279 115.700 -0.832 0.000 2.556 45 S HA 0.008 4.477 4.470 -0.001 0.000 0.216 45 S C 1.503 175.844 174.600 -0.432 0.000 0.970 45 S CA 0.433 58.149 58.200 -0.807 0.000 0.912 45 S CB -0.223 62.267 63.200 -1.183 0.000 0.790 45 S HN 0.531 nan 8.310 nan 0.000 0.504 46 D N 2.102 122.299 120.400 -0.339 0.000 2.116 46 D HA 0.175 4.814 4.640 -0.001 0.000 0.193 46 D C 1.032 177.235 176.300 -0.161 0.000 0.998 46 D CA 1.968 55.849 54.000 -0.198 0.000 0.836 46 D CB -0.449 40.258 40.800 -0.155 0.000 0.951 46 D HN 0.775 nan 8.370 nan 0.000 0.449 47 G N -0.440 108.246 108.800 -0.192 0.000 2.629 47 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.686 47 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.686 47 G C -1.172 173.666 174.900 -0.104 0.000 1.232 47 G CA -0.206 44.806 45.100 -0.146 0.000 0.803 47 G HN 0.279 nan 8.290 nan 0.000 0.638 48 D N 0.800 121.149 120.400 -0.085 0.000 2.443 48 D HA 0.470 5.109 4.640 -0.001 0.000 0.221 48 D C 1.574 177.854 176.300 -0.032 0.000 1.097 48 D CA -0.579 53.388 54.000 -0.056 0.000 0.865 48 D CB 1.249 42.013 40.800 -0.060 0.000 1.034 48 D HN 0.310 nan 8.370 nan 0.000 0.511 49 Q N 1.675 121.479 119.800 0.006 0.000 2.443 49 Q HA -0.065 4.274 4.340 -0.001 0.000 0.213 49 Q C 1.706 177.689 176.000 -0.028 0.000 0.982 49 Q CA 0.818 56.649 55.803 0.046 0.000 0.894 49 Q CB -0.297 28.544 28.738 0.173 0.000 0.947 49 Q HN 0.553 nan 8.270 nan 0.000 0.480 50 c N -0.675 117.892 118.600 -0.055 0.000 2.514 50 c HA 0.184 4.753 4.570 -0.001 0.000 0.271 50 c C 2.500 176.513 174.090 -0.127 0.000 1.399 50 c CA -0.023 56.225 56.329 -0.135 0.000 1.765 50 c CB -1.210 41.256 42.510 -0.073 0.000 1.893 50 c HN 0.623 nan 8.230 nan 0.000 0.531 51 A N 1.792 124.560 122.820 -0.087 0.000 1.915 51 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 51 A C 2.263 179.796 177.584 -0.084 0.000 1.198 51 A CA 2.622 54.614 52.037 -0.074 0.000 0.647 51 A CB -1.079 17.886 19.000 -0.059 0.000 0.825 51 A HN 0.731 nan 8.150 nan 0.000 0.456 52 S N -0.872 114.768 115.700 -0.099 0.000 2.595 52 S HA 0.078 4.547 4.470 -0.001 0.000 0.235 52 S C 0.647 175.174 174.600 -0.122 0.000 0.974 52 S CA 0.952 59.093 58.200 -0.097 0.000 0.942 52 S CB -0.929 62.217 63.200 -0.091 0.000 0.766 52 S HN 1.120 nan 8.310 nan 0.000 0.536 53 S N 2.041 117.653 115.700 -0.146 0.000 3.608 53 S HA -0.060 4.409 4.470 -0.001 0.000 0.382 53 S C -1.094 173.399 174.600 -0.179 0.000 0.945 53 S CA 0.653 58.766 58.200 -0.145 0.000 1.256 53 S CB -1.398 61.744 63.200 -0.097 0.000 0.913 53 S HN 0.708 nan 8.310 nan 0.000 0.518 54 P HA 0.086 nan 4.420 nan 0.000 0.222 54 P C 0.194 177.385 177.300 -0.181 0.000 1.153 54 P CA 0.339 63.265 63.100 -0.290 0.000 0.798 54 P CB -0.186 31.151 31.700 -0.606 0.000 0.796 55 c N 2.043 120.541 118.600 -0.170 0.000 2.627 55 c HA 0.258 4.828 4.570 -0.001 0.000 0.404 55 c C 0.962 174.992 174.090 -0.100 0.000 1.340 55 c CA -0.429 55.850 56.329 -0.084 0.000 1.758 55 c CB -1.156 41.330 42.510 -0.040 0.000 2.501 55 c HN 0.319 nan 8.230 nan 0.000 0.588 56 Q N 1.581 121.314 119.800 -0.112 0.000 2.166 56 Q HA 0.293 4.632 4.340 -0.001 0.000 0.226 56 Q C 0.338 176.152 176.000 -0.310 0.000 0.989 56 Q CA -0.685 55.018 55.803 -0.168 0.000 0.966 56 Q CB 0.440 29.096 28.738 -0.136 0.000 1.173 56 Q HN 0.714 nan 8.270 nan 0.000 0.509 57 N N -0.059 118.405 118.700 -0.394 0.000 2.716 57 N HA -0.230 4.509 4.740 -0.001 0.000 0.250 57 N C 0.218 175.429 175.510 -0.498 0.000 1.033 57 N CA 1.178 53.830 53.050 -0.663 0.000 0.727 57 N CB -1.339 36.147 38.487 -1.670 0.000 0.950 57 N HN 1.031 nan 8.380 nan 0.000 0.541 58 G N -2.034 106.613 108.800 -0.255 0.000 2.147 58 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 58 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 58 G C 0.615 175.456 174.900 -0.098 0.000 1.005 58 G CA 0.635 45.648 45.100 -0.144 0.000 0.713 58 G HN 0.865 nan 8.290 nan 0.000 0.515 59 G N -0.725 108.011 108.800 -0.107 0.000 2.599 59 G HA2 0.558 4.517 3.960 -0.001 0.000 0.264 59 G HA3 0.558 4.517 3.960 -0.001 0.000 0.264 59 G C 0.059 174.964 174.900 0.009 0.000 1.200 59 G CA 0.539 45.626 45.100 -0.023 0.000 0.896 59 G HN 0.860 nan 8.290 nan 0.000 0.536 60 S N -1.194 114.554 115.700 0.080 0.000 2.519 60 S HA 0.360 4.829 4.470 -0.001 0.000 0.309 60 S C -0.430 174.257 174.600 0.145 0.000 1.100 60 S CA -0.515 57.725 58.200 0.067 0.000 1.059 60 S CB 1.295 64.506 63.200 0.019 0.000 1.008 60 S HN 0.756 nan 8.310 nan 0.000 0.478 61 c N 3.829 122.474 118.600 0.074 0.000 2.401 61 c HA 0.783 5.352 4.570 -0.001 0.000 0.365 61 c C -0.290 173.873 174.090 0.121 0.000 1.250 61 c CA -0.394 55.994 56.329 0.099 0.000 2.131 61 c CB 0.140 42.634 42.510 -0.027 0.000 2.445 61 c HN 0.842 nan 8.230 nan 0.000 0.550 62 K N 4.061 124.582 120.400 0.203 0.000 2.507 62 K HA 0.408 4.727 4.320 -0.001 0.000 0.252 62 K C -0.879 175.817 176.600 0.160 0.000 0.943 62 K CA -0.226 56.163 56.287 0.170 0.000 0.808 62 K CB 0.998 33.664 32.500 0.276 0.000 1.142 62 K HN 0.803 nan 8.250 nan 0.000 0.426 63 D N 2.527 122.985 120.400 0.096 0.000 2.372 63 D HA 0.204 4.843 4.640 -0.001 0.000 0.243 63 D C -0.441 175.899 176.300 0.067 0.000 1.121 63 D CA 0.416 54.466 54.000 0.084 0.000 0.898 63 D CB 0.772 41.591 40.800 0.031 0.000 1.202 63 D HN 0.429 nan 8.370 nan 0.000 0.428 64 Q N 1.432 121.267 119.800 0.058 0.000 3.093 64 Q HA 0.371 4.710 4.340 -0.001 0.000 0.330 64 Q C -0.648 175.353 176.000 0.002 0.000 0.947 64 Q CA -0.924 54.894 55.803 0.025 0.000 0.801 64 Q CB 0.639 29.386 28.738 0.016 0.000 1.470 64 Q HN 0.475 nan 8.270 nan 0.000 0.498 65 L N 2.540 123.756 121.223 -0.012 0.000 2.433 65 L HA 0.107 4.446 4.340 -0.001 0.000 0.284 65 L C 0.019 176.875 176.870 -0.023 0.000 1.120 65 L CA 0.632 55.457 54.840 -0.025 0.000 0.879 65 L CB -0.192 41.852 42.059 -0.026 0.000 1.232 65 L HN 0.646 nan 8.230 nan 0.000 0.454 66 Q N 1.667 121.454 119.800 -0.020 0.000 2.468 66 Q HA -0.214 4.125 4.340 -0.001 0.000 0.289 66 Q C -0.272 175.721 176.000 -0.011 0.000 1.299 66 Q CA 0.745 56.541 55.803 -0.013 0.000 0.838 66 Q CB -1.316 27.410 28.738 -0.019 0.000 1.195 66 Q HN 0.843 nan 8.270 nan 0.000 0.456 67 S N -2.114 113.591 115.700 0.009 0.000 2.688 67 S HA 0.696 5.165 4.470 -0.001 0.000 0.266 67 S C -1.301 173.329 174.600 0.050 0.000 1.061 67 S CA -0.693 57.486 58.200 -0.035 0.000 0.844 67 S CB 1.125 64.257 63.200 -0.113 0.000 1.103 67 S HN 0.660 nan 8.310 nan 0.000 0.471 68 Y N -0.977 119.315 120.300 -0.013 0.000 2.728 68 Y HA 0.914 5.463 4.550 -0.001 0.000 0.330 68 Y C -1.452 174.443 175.900 -0.008 0.000 1.234 68 Y CA -1.661 56.438 58.100 -0.002 0.000 1.070 68 Y CB 0.966 39.426 38.460 -0.001 0.000 1.300 68 Y HN 0.807 nan 8.280 nan 0.000 0.467 69 I N 1.800 122.518 120.570 0.247 0.000 2.548 69 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 69 I C -1.332 174.894 176.117 0.182 0.000 1.103 69 I CA -0.631 60.718 61.300 0.082 0.000 1.049 69 I CB 1.865 39.856 38.000 -0.014 0.000 1.232 69 I HN 0.697 nan 8.210 nan 0.000 0.429 70 c N 6.074 124.750 118.600 0.126 0.000 2.347 70 c HA 0.459 5.028 4.570 -0.001 0.000 0.353 70 c C -0.020 174.059 174.090 -0.018 0.000 1.273 70 c CA -0.386 56.021 56.329 0.131 0.000 1.861 70 c CB -0.578 42.016 42.510 0.139 0.000 2.420 70 c HN 0.428 nan 8.230 nan 0.000 0.542 71 F N 2.279 122.253 119.950 0.040 0.000 2.405 71 F HA 0.396 4.922 4.527 -0.001 0.000 0.355 71 F C 0.840 176.655 175.800 0.025 0.000 1.121 71 F CA -0.258 57.759 58.000 0.030 0.000 1.112 71 F CB 0.612 39.625 39.000 0.021 0.000 1.126 71 F HN 0.548 nan 8.300 nan 0.000 0.481 72 c N 3.686 122.382 118.600 0.160 0.000 2.345 72 c HA 0.604 5.173 4.570 -0.001 0.000 0.370 72 c C 0.347 174.531 174.090 0.156 0.000 1.209 72 c CA -1.188 55.221 56.329 0.133 0.000 2.133 72 c CB 1.177 43.767 42.510 0.134 0.000 2.293 72 c HN 0.631 nan 8.230 nan 0.000 0.544 73 L N 1.562 122.898 121.223 0.189 0.000 2.399 73 L HA 0.255 4.594 4.340 -0.001 0.000 0.266 73 L C -1.267 175.725 176.870 0.203 0.000 1.114 73 L CA -1.181 53.779 54.840 0.200 0.000 0.804 73 L CB 0.629 42.828 42.059 0.234 0.000 1.146 73 L HN 0.456 nan 8.230 nan 0.000 0.451 74 P HA -0.316 nan 4.420 nan 0.000 0.224 74 P C 0.792 178.064 177.300 -0.045 0.000 1.153 74 P CA 1.991 65.113 63.100 0.036 0.000 0.947 74 P CB 0.121 31.833 31.700 0.021 0.000 0.790 75 A N -2.945 119.782 122.820 -0.156 0.000 2.265 75 A HA 0.134 4.453 4.320 -0.001 0.000 0.213 75 A C 0.149 177.163 177.584 -0.950 0.000 1.255 75 A CA 0.499 52.228 52.037 -0.513 0.000 0.862 75 A CB -1.200 17.415 19.000 -0.642 0.000 0.852 75 A HN 0.091 nan 8.150 nan 0.000 0.484 76 F N -1.512 118.406 119.950 -0.054 0.000 2.588 76 F HA 0.607 5.133 4.527 -0.001 0.000 0.314 76 F C 0.298 176.073 175.800 -0.042 0.000 1.069 76 F CA -0.774 57.180 58.000 -0.078 0.000 0.931 76 F CB 1.715 40.648 39.000 -0.112 0.000 1.260 76 F HN 0.182 nan 8.300 nan 0.000 0.465 77 E N -0.194 120.093 120.200 0.145 0.000 2.421 77 E HA 0.738 5.087 4.350 -0.001 0.000 0.265 77 E C -0.963 175.684 176.600 0.077 0.000 0.990 77 E CA -1.258 55.188 56.400 0.076 0.000 0.874 77 E CB 2.427 32.148 29.700 0.035 0.000 1.646 77 E HN 0.925 nan 8.360 nan 0.000 0.451 78 G N 0.405 109.230 108.800 0.042 0.000 2.663 78 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.686 78 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.686 78 G C 0.100 175.017 174.900 0.028 0.000 1.246 78 G CA 0.053 45.176 45.100 0.038 0.000 0.795 78 G HN 0.539 nan 8.290 nan 0.000 0.627 79 R N 0.273 120.786 120.500 0.022 0.000 2.117 79 R HA -0.105 4.234 4.340 -0.001 0.000 0.243 79 R C 1.605 177.960 176.300 0.091 0.000 1.143 79 R CA 2.169 58.282 56.100 0.021 0.000 0.968 79 R CB -0.202 30.103 30.300 0.009 0.000 0.863 79 R HN 0.595 nan 8.270 nan 0.000 0.444 80 N N -1.479 117.275 118.700 0.090 0.000 2.282 80 N HA 0.147 4.886 4.740 -0.001 0.000 0.240 80 N C -0.631 174.898 175.510 0.032 0.000 1.182 80 N CA 0.041 53.145 53.050 0.092 0.000 0.874 80 N CB 0.905 39.442 38.487 0.083 0.000 1.126 80 N HN 0.164 nan 8.380 nan 0.000 0.516 81 c N 1.597 120.221 118.600 0.041 0.000 4.326 81 c HA -0.134 4.435 4.570 -0.001 0.000 0.284 81 c C 2.101 176.204 174.090 0.023 0.000 1.419 81 c CA 0.972 57.322 56.329 0.035 0.000 1.920 81 c CB -2.038 40.448 42.510 -0.040 0.000 1.306 81 c HN 0.647 nan 8.230 nan 0.000 0.786 82 E N 0.457 120.687 120.200 0.051 0.000 2.482 82 E HA -0.052 4.297 4.350 -0.001 0.000 0.196 82 E C 0.267 176.972 176.600 0.175 0.000 1.047 82 E CA 0.894 57.341 56.400 0.079 0.000 0.869 82 E CB -0.214 29.529 29.700 0.072 0.000 0.836 82 E HN 0.688 nan 8.360 nan 0.000 0.520 83 T N 1.959 116.619 114.554 0.176 0.000 2.771 83 T HA 0.247 4.596 4.350 -0.001 0.000 0.291 83 T C -0.921 173.897 174.700 0.198 0.000 0.954 83 T CA -0.402 61.813 62.100 0.191 0.000 1.045 83 T CB 0.433 69.366 68.868 0.109 0.000 0.917 83 T HN 0.141 nan 8.240 nan 0.000 0.484 84 H N 2.208 121.348 119.070 0.117 0.000 2.723 84 H HA 0.233 4.788 4.556 -0.002 0.000 0.294 84 H C 1.268 176.524 175.328 -0.119 0.000 1.079 84 H CA -0.184 55.842 56.048 -0.037 0.000 1.411 84 H CB 0.893 30.670 29.762 0.025 0.000 1.439 84 H HN 0.560 nan 8.280 nan 0.000 0.474 85 K N 1.731 122.032 120.400 -0.165 0.000 2.148 85 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 85 K C 0.395 176.954 176.600 -0.069 0.000 1.050 85 K CA 1.147 57.367 56.287 -0.110 0.000 0.942 85 K CB 0.302 32.705 32.500 -0.161 0.000 0.724 85 K HN 0.611 nan 8.250 nan 0.000 0.446 86 D N 0.908 121.261 120.400 -0.078 0.000 2.352 86 D HA -0.050 4.589 4.640 -0.001 0.000 0.232 86 D C -0.068 176.229 176.300 -0.005 0.000 1.055 86 D CA 0.756 54.733 54.000 -0.038 0.000 0.891 86 D CB 0.160 40.936 40.800 -0.039 0.000 0.897 86 D HN 0.094 nan 8.370 nan 0.000 0.529 87 D N 0.277 120.686 120.400 0.014 0.000 2.696 87 D HA 0.073 4.712 4.640 -0.001 0.000 0.269 87 D C 0.823 177.127 176.300 0.007 0.000 1.319 87 D CA -0.048 53.956 54.000 0.006 0.000 0.826 87 D CB 0.532 41.329 40.800 -0.006 0.000 1.086 87 D HN 0.022 nan 8.370 nan 0.000 0.481 88 Q N 0.193 119.995 119.800 0.003 0.000 2.155 88 Q HA 0.133 4.473 4.340 -0.001 0.000 0.220 88 Q C 0.502 176.502 176.000 -0.001 0.000 0.819 88 Q CA -0.379 55.425 55.803 0.002 0.000 1.032 88 Q CB 1.118 29.857 28.738 0.001 0.000 1.151 88 Q HN 0.116 nan 8.270 nan 0.000 0.487 89 L N 2.910 124.133 121.223 -0.001 0.000 2.544 89 L HA 0.155 4.494 4.340 -0.001 0.000 0.240 89 L C -0.066 176.806 176.870 0.003 0.000 1.421 89 L CA 0.275 55.115 54.840 0.001 0.000 1.206 89 L CB -0.830 41.232 42.059 0.004 0.000 1.463 89 L HN 0.078 nan 8.230 nan 0.000 0.437 90 I N -3.647 116.922 120.570 -0.002 0.000 2.797 90 I HA 0.303 4.472 4.170 -0.001 0.000 0.307 90 I C 1.109 177.219 176.117 -0.012 0.000 1.033 90 I CA -1.045 60.250 61.300 -0.008 0.000 1.071 90 I CB 1.174 39.169 38.000 -0.009 0.000 1.255 90 I HN -0.072 nan 8.210 nan 0.000 0.445 91 c N 1.586 120.173 118.600 -0.022 0.000 2.422 91 c HA -0.119 4.450 4.570 -0.001 0.000 0.279 91 c C 2.651 176.731 174.090 -0.017 0.000 1.305 91 c CA 0.927 57.243 56.329 -0.022 0.000 1.757 91 c CB -0.677 41.809 42.510 -0.039 0.000 1.962 91 c HN 0.762 nan 8.230 nan 0.000 0.499 92 V N 1.901 121.804 119.914 -0.019 0.000 2.759 92 V HA -0.038 4.081 4.120 -0.001 0.000 0.256 92 V C 0.783 176.871 176.094 -0.010 0.000 1.080 92 V CA 1.546 63.837 62.300 -0.015 0.000 1.101 92 V CB -0.558 31.256 31.823 -0.015 0.000 0.698 92 V HN 0.625 nan 8.190 nan 0.000 0.477 93 N N 1.831 120.526 118.700 -0.008 0.000 2.521 93 N HA 0.104 4.843 4.740 -0.001 0.000 0.236 93 N C 0.102 175.609 175.510 -0.005 0.000 1.067 93 N CA 0.066 53.112 53.050 -0.006 0.000 0.939 93 N CB -0.168 38.316 38.487 -0.005 0.000 1.201 93 N HN 0.331 nan 8.380 nan 0.000 0.511 94 E N 1.920 122.117 120.200 -0.005 0.000 2.389 94 E HA -0.324 4.025 4.350 -0.001 0.000 0.243 94 E C -0.293 176.307 176.600 -0.001 0.000 1.154 94 E CA 0.524 56.922 56.400 -0.004 0.000 0.723 94 E CB -1.831 27.866 29.700 -0.005 0.000 1.261 94 E HN 0.861 nan 8.360 nan 0.000 0.390 95 N N -0.746 117.954 118.700 -0.000 0.000 2.725 95 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 95 N C 0.724 176.238 175.510 0.006 0.000 1.103 95 N CA 2.361 55.414 53.050 0.005 0.000 0.707 95 N CB -1.180 37.315 38.487 0.012 0.000 1.043 95 N HN 0.822 nan 8.380 nan 0.000 0.553 96 G N -1.500 107.301 108.800 0.001 0.000 2.212 96 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.267 96 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.267 96 G C 1.465 176.368 174.900 0.005 0.000 1.002 96 G CA 1.158 46.260 45.100 0.003 0.000 0.729 96 G HN 1.788 nan 8.290 nan 0.000 0.517 97 G N -2.529 106.273 108.800 0.003 0.000 2.155 97 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.257 97 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.257 97 G C 0.614 175.515 174.900 0.002 0.000 0.983 97 G CA 0.749 45.850 45.100 0.001 0.000 0.676 97 G HN 1.523 nan 8.290 nan 0.000 0.528 98 c N -0.021 118.583 118.600 0.007 0.000 2.466 98 c HA 0.492 5.061 4.570 -0.001 0.000 0.379 98 c C 1.900 175.987 174.090 -0.006 0.000 1.251 98 c CA 0.206 56.539 56.329 0.007 0.000 2.263 98 c CB 1.347 43.873 42.510 0.026 0.000 2.511 98 c HN 0.633 nan 8.230 nan 0.000 0.573 99 E N 0.413 120.597 120.200 -0.027 0.000 2.152 99 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 99 E C 1.373 177.925 176.600 -0.079 0.000 0.983 99 E CA 1.418 57.786 56.400 -0.054 0.000 0.818 99 E CB 0.272 29.929 29.700 -0.072 0.000 0.758 99 E HN 0.769 nan 8.360 nan 0.000 0.467 100 Q N -1.518 118.228 119.800 -0.090 0.000 2.061 100 Q HA 0.186 4.525 4.340 -0.001 0.000 0.159 100 Q C -0.003 176.087 176.000 0.151 0.000 0.530 100 Q CA -0.270 55.465 55.803 -0.114 0.000 0.728 100 Q CB 0.489 28.959 28.738 -0.446 0.000 1.004 100 Q HN 0.140 nan 8.270 nan 0.000 0.426 101 Y N 0.032 120.315 120.300 -0.027 0.000 2.320 101 Y HA 0.441 4.990 4.550 -0.002 0.000 0.324 101 Y C -0.255 175.635 175.900 -0.018 0.000 1.190 101 Y CA -1.188 56.902 58.100 -0.017 0.000 1.215 101 Y CB 1.629 40.086 38.460 -0.005 0.000 1.221 101 Y HN 0.246 nan 8.280 nan 0.000 0.486 102 c N 2.002 120.681 118.600 0.133 0.000 2.481 102 c HA 0.614 5.184 4.570 -0.001 0.000 0.324 102 c C -0.936 173.143 174.090 -0.019 0.000 1.170 102 c CA -0.335 56.022 56.329 0.046 0.000 1.361 102 c CB 0.159 42.682 42.510 0.023 0.000 1.977 102 c HN 0.813 nan 8.230 nan 0.000 0.459 103 S N 5.067 120.731 115.700 -0.059 0.000 2.530 103 S HA 0.416 4.885 4.470 -0.001 0.000 0.322 103 S C -0.720 173.661 174.600 -0.366 0.000 1.085 103 S CA -0.495 57.582 58.200 -0.205 0.000 1.096 103 S CB 0.931 64.003 63.200 -0.213 0.000 0.988 103 S HN 0.807 nan 8.310 nan 0.000 0.466 104 D N 2.039 122.249 120.400 -0.316 0.000 2.358 104 D HA 0.230 4.869 4.640 -0.001 0.000 0.244 104 D C -0.288 175.724 176.300 -0.480 0.000 1.163 104 D CA 0.248 54.094 54.000 -0.257 0.000 0.945 104 D CB 0.470 41.194 40.800 -0.127 0.000 1.152 104 D HN 0.509 nan 8.370 nan 0.000 0.451 105 H N -0.161 118.909 119.070 0.000 0.000 3.017 105 H HA 0.142 4.698 4.556 -0.001 0.000 0.340 105 H C -0.411 174.916 175.328 -0.002 0.000 1.014 105 H CA -0.494 55.554 56.048 -0.000 0.000 1.341 105 H CB 1.389 31.152 29.762 0.002 0.000 1.739 105 H HN 0.219 nan 8.280 nan 0.000 0.506 106 T N 0.139 114.757 114.554 0.106 0.000 2.793 106 T HA 0.346 4.695 4.350 -0.001 0.000 0.289 106 T C 1.382 176.114 174.700 0.053 0.000 0.956 106 T CA 0.591 62.725 62.100 0.057 0.000 1.177 106 T CB 0.746 69.637 68.868 0.038 0.000 0.897 106 T HN 0.914 nan 8.240 nan 0.000 0.533 107 G N 2.447 111.270 108.800 0.037 0.000 3.079 107 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.214 107 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.214 107 G C 0.512 175.428 174.900 0.025 0.000 1.335 107 G CA 0.357 45.472 45.100 0.025 0.000 0.822 107 G HN 1.134 nan 8.290 nan 0.000 0.545 108 T N 1.309 115.886 114.554 0.038 0.000 2.865 108 T HA 0.555 4.904 4.350 -0.001 0.000 0.302 108 T C 0.785 175.518 174.700 0.056 0.000 1.078 108 T CA 0.791 62.909 62.100 0.031 0.000 0.942 108 T CB 0.503 69.374 68.868 0.005 0.000 1.387 108 T HN 0.880 nan 8.240 nan 0.000 0.557 109 K N 0.149 120.582 120.400 0.053 0.000 2.090 109 K HA 0.550 4.869 4.320 -0.001 0.000 0.249 109 K C -0.153 176.525 176.600 0.130 0.000 0.995 109 K CA -1.045 55.282 56.287 0.066 0.000 0.914 109 K CB 0.678 33.203 32.500 0.040 0.000 1.057 109 K HN 0.591 nan 8.250 nan 0.000 0.462 110 R N 0.040 120.601 120.500 0.102 0.000 2.641 110 R HA 0.179 4.518 4.340 -0.001 0.000 0.269 110 R C -0.705 175.684 176.300 0.148 0.000 1.074 110 R CA -0.245 55.925 56.100 0.116 0.000 1.133 110 R CB 0.675 30.994 30.300 0.032 0.000 1.029 110 R HN 0.760 nan 8.270 nan 0.000 0.488 111 S N 0.803 116.618 115.700 0.192 0.000 2.578 111 S HA 0.643 5.112 4.470 -0.001 0.000 0.301 111 S C -0.471 174.187 174.600 0.097 0.000 1.091 111 S CA -0.980 57.316 58.200 0.160 0.000 1.032 111 S CB 1.129 64.484 63.200 0.258 0.000 1.064 111 S HN 0.665 nan 8.310 nan 0.000 0.508 112 c N 1.657 120.303 118.600 0.078 0.000 2.411 112 c HA 0.787 5.356 4.570 -0.001 0.000 0.330 112 c C 0.607 174.739 174.090 0.070 0.000 1.224 112 c CA -0.706 55.662 56.329 0.065 0.000 1.770 112 c CB 0.975 43.507 42.510 0.037 0.000 2.297 112 c HN 0.981 nan 8.230 nan 0.000 0.507 113 R N 0.391 120.945 120.500 0.091 0.000 2.950 113 R HA 0.838 5.177 4.340 -0.001 0.000 0.253 113 R C -1.346 174.906 176.300 -0.080 0.000 1.168 113 R CA -0.411 55.731 56.100 0.070 0.000 1.014 113 R CB 1.417 31.820 30.300 0.171 0.000 1.228 113 R HN 0.728 nan 8.270 nan 0.000 0.487 114 c N -0.354 118.164 118.600 -0.136 0.000 2.889 114 c HA 0.422 4.991 4.570 -0.001 0.000 0.307 114 c C -0.267 173.646 174.090 -0.296 0.000 1.251 114 c CA -0.873 55.274 56.329 -0.302 0.000 1.593 114 c CB 1.503 43.957 42.510 -0.093 0.000 2.104 114 c HN 0.702 nan 8.230 nan 0.000 0.476 115 H N 1.366 120.141 119.070 -0.492 0.000 2.607 115 H HA 0.163 4.718 4.556 -0.001 0.000 0.367 115 H C 0.215 175.604 175.328 0.102 0.000 1.181 115 H CA 0.498 56.441 56.048 -0.175 0.000 1.402 115 H CB 0.752 30.406 29.762 -0.180 0.000 1.474 115 H HN 0.819 nan 8.280 nan 0.000 0.596 116 E N 0.602 120.806 120.200 0.006 0.000 2.481 116 E HA 0.035 4.384 4.350 -0.001 0.000 0.263 116 E C 0.551 177.343 176.600 0.319 0.000 0.992 116 E CA 1.107 57.577 56.400 0.117 0.000 0.938 116 E CB -0.004 29.695 29.700 -0.003 0.000 0.933 116 E HN 0.901 nan 8.360 nan 0.000 0.453 117 G N 2.749 111.630 108.800 0.135 0.000 2.175 117 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 117 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 117 G C -0.553 174.214 174.900 -0.223 0.000 0.982 117 G CA 0.381 45.462 45.100 -0.032 0.000 0.641 117 G HN 0.522 nan 8.290 nan 0.000 0.527 118 Y N -0.198 120.119 120.300 0.027 0.000 2.605 118 Y HA 0.784 5.333 4.550 -0.002 0.000 0.343 118 Y C 0.293 176.184 175.900 -0.014 0.000 1.036 118 Y CA -0.410 57.687 58.100 -0.005 0.000 1.065 118 Y CB 2.299 40.744 38.460 -0.026 0.000 1.288 118 Y HN 0.214 nan 8.280 nan 0.000 0.481 119 S N 1.029 116.824 115.700 0.158 0.000 2.540 119 S HA 0.498 4.967 4.470 -0.001 0.000 0.275 119 S C -1.900 172.737 174.600 0.061 0.000 1.123 119 S CA -0.598 57.648 58.200 0.078 0.000 0.907 119 S CB 0.969 64.195 63.200 0.043 0.000 1.081 119 S HN 0.559 nan 8.310 nan 0.000 0.476 120 L N 5.413 126.658 121.223 0.036 0.000 2.360 120 L HA 0.457 4.796 4.340 -0.001 0.000 0.276 120 L C -0.305 176.577 176.870 0.020 0.000 1.121 120 L CA 0.204 55.057 54.840 0.021 0.000 0.845 120 L CB 0.063 42.133 42.059 0.017 0.000 1.143 120 L HN 0.673 nan 8.230 nan 0.000 0.452 121 L N 4.552 125.785 121.223 0.017 0.000 2.475 121 L HA 0.217 4.556 4.340 -0.001 0.000 0.250 121 L C 1.660 178.537 176.870 0.011 0.000 1.224 121 L CA 0.105 54.953 54.840 0.014 0.000 0.821 121 L CB 0.330 42.396 42.059 0.012 0.000 1.141 121 L HN 0.838 nan 8.230 nan 0.000 0.494 122 A N 0.309 123.134 122.820 0.008 0.000 2.172 122 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 122 A C 1.466 179.054 177.584 0.007 0.000 1.154 122 A CA 1.279 53.320 52.037 0.007 0.000 0.701 122 A CB -0.693 18.311 19.000 0.005 0.000 0.789 122 A HN 0.899 nan 8.150 nan 0.000 0.465 123 D N -1.804 118.600 120.400 0.006 0.000 2.363 123 D HA 0.189 4.828 4.640 -0.001 0.000 0.226 123 D C 1.275 177.580 176.300 0.008 0.000 1.020 123 D CA 0.897 54.900 54.000 0.006 0.000 0.892 123 D CB -0.769 40.034 40.800 0.004 0.000 0.900 123 D HN 0.663 nan 8.370 nan 0.000 0.531 124 G N -0.100 108.706 108.800 0.010 0.000 2.189 124 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 124 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 124 G C 1.024 175.932 174.900 0.013 0.000 0.975 124 G CA 1.296 46.404 45.100 0.013 0.000 0.644 124 G HN 0.890 nan 8.290 nan 0.000 0.537 125 V N -3.904 116.014 119.914 0.007 0.000 3.371 125 V HA 0.539 4.658 4.120 -0.001 0.000 0.246 125 V C 1.175 177.263 176.094 -0.010 0.000 1.303 125 V CA 1.084 63.385 62.300 0.002 0.000 1.156 125 V CB 0.421 32.245 31.823 0.001 0.000 0.929 125 V HN 0.332 nan 8.190 nan 0.000 0.459 126 S N 0.271 115.966 115.700 -0.007 0.000 2.616 126 S HA 0.613 5.082 4.470 -0.001 0.000 0.277 126 S C -0.280 174.315 174.600 -0.009 0.000 1.234 126 S CA -0.189 58.004 58.200 -0.012 0.000 1.028 126 S CB 1.418 64.618 63.200 -0.001 0.000 0.988 126 S HN 0.621 nan 8.310 nan 0.000 0.522 127 c N 1.432 120.023 118.600 -0.015 0.000 2.507 127 c HA 0.842 5.412 4.570 -0.001 0.000 0.319 127 c C 0.540 174.701 174.090 0.118 0.000 1.208 127 c CA -0.651 55.691 56.329 0.022 0.000 1.619 127 c CB 1.352 43.806 42.510 -0.093 0.000 2.230 127 c HN 0.827 nan 8.230 nan 0.000 0.492 128 T N 2.776 117.434 114.554 0.173 0.000 2.893 128 T HA 0.569 4.918 4.350 -0.001 0.000 0.293 128 T C -2.929 171.843 174.700 0.120 0.000 1.027 128 T CA -1.290 60.899 62.100 0.149 0.000 0.988 128 T CB 1.515 70.417 68.868 0.056 0.000 1.043 128 T HN 0.389 nan 8.240 nan 0.000 0.461 129 P HA 0.178 nan 4.420 nan 0.000 0.268 129 P C 0.549 177.733 177.300 -0.193 0.000 1.204 129 P CA -0.037 62.863 63.100 -0.333 0.000 0.768 129 P CB 0.550 32.057 31.700 -0.322 0.000 0.842 130 T N -1.353 113.077 114.554 -0.207 0.000 3.010 130 T HA 0.253 4.602 4.350 -0.001 0.000 0.257 130 T C 0.592 175.222 174.700 -0.118 0.000 1.020 130 T CA -0.017 62.015 62.100 -0.113 0.000 0.938 130 T CB -0.443 68.387 68.868 -0.064 0.000 1.049 130 T HN 0.237 nan 8.240 nan 0.000 0.522 131 V N -1.199 118.617 119.914 -0.164 0.000 3.234 131 V HA 0.605 4.724 4.120 -0.001 0.000 0.317 131 V C 1.313 177.299 176.094 -0.180 0.000 1.147 131 V CA -0.822 61.399 62.300 -0.131 0.000 1.037 131 V CB 1.821 33.588 31.823 -0.093 0.000 1.148 131 V HN 0.193 nan 8.190 nan 0.000 0.455 132 E N -0.382 119.698 120.200 -0.200 0.000 2.170 132 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 132 E C -0.227 176.030 176.600 -0.571 0.000 0.981 132 E CA 0.681 56.843 56.400 -0.396 0.000 0.830 132 E CB 0.145 29.571 29.700 -0.456 0.000 0.775 132 E HN 0.763 nan 8.360 nan 0.000 0.470 133 Y N 1.813 122.072 120.300 -0.069 0.000 2.658 133 Y HA 0.335 4.885 4.550 -0.000 0.000 0.362 133 Y C -2.215 173.635 175.900 -0.082 0.000 1.017 133 Y CA -2.870 55.194 58.100 -0.060 0.000 1.134 133 Y CB 0.813 39.252 38.460 -0.035 0.000 1.144 133 Y HN 0.073 nan 8.280 nan 0.000 0.655 134 P HA 0.106 nan 4.420 nan 0.000 0.272 134 P C 0.240 177.545 177.300 0.009 0.000 1.223 134 P CA -0.241 62.765 63.100 -0.158 0.000 0.784 134 P CB 1.158 32.521 31.700 -0.560 0.000 0.923 135 C N -0.284 119.052 119.300 0.059 0.000 2.703 135 C HA 0.553 5.012 4.460 -0.001 0.000 0.411 135 C C 1.738 176.782 174.990 0.090 0.000 1.290 135 C CA 0.613 59.666 59.018 0.060 0.000 2.054 135 C CB -0.981 26.753 27.740 -0.010 0.000 2.732 135 C HN 1.002 nan 8.230 nan 0.000 0.650 136 G N 1.423 110.247 108.800 0.041 0.000 2.184 136 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.264 136 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.264 136 G C -0.083 174.852 174.900 0.059 0.000 0.975 136 G CA 0.634 45.754 45.100 0.033 0.000 0.642 136 G HN 0.867 nan 8.290 nan 0.000 0.536 137 K N 0.122 120.572 120.400 0.084 0.000 2.164 137 K HA 0.650 4.969 4.320 -0.001 0.000 0.258 137 K C 0.077 176.717 176.600 0.066 0.000 0.951 137 K CA -0.894 55.440 56.287 0.077 0.000 0.844 137 K CB 1.788 34.340 32.500 0.088 0.000 1.099 137 K HN 0.216 nan 8.250 nan 0.000 0.435 138 I N 5.049 125.651 120.570 0.052 0.000 2.313 138 I HA 0.105 4.275 4.170 -0.001 0.000 0.286 138 I C -1.477 174.674 176.117 0.057 0.000 1.091 138 I CA -2.075 59.253 61.300 0.046 0.000 1.216 138 I CB 1.004 39.021 38.000 0.029 0.000 1.434 138 I HN 0.281 nan 8.210 nan 0.000 0.487 139 P HA -0.282 nan 4.420 nan 0.000 0.219 139 P C 1.710 179.052 177.300 0.069 0.000 1.161 139 P CA 1.833 65.000 63.100 0.111 0.000 0.909 139 P CB -0.011 31.809 31.700 0.199 0.000 0.793 140 I N -4.695 115.907 120.570 0.052 0.000 2.916 140 I HA -0.104 4.065 4.170 -0.001 0.000 0.267 140 I C 1.640 177.772 176.117 0.026 0.000 1.263 140 I CA 1.471 62.792 61.300 0.036 0.000 1.471 140 I CB -0.723 37.292 38.000 0.025 0.000 1.089 140 I HN -0.075 nan 8.210 nan 0.000 0.468 141 L N 0.264 121.503 121.223 0.027 0.000 2.513 141 L HA 0.254 4.593 4.340 -0.001 0.000 0.222 141 L C 1.341 178.223 176.870 0.019 0.000 1.096 141 L CA 0.046 54.898 54.840 0.020 0.000 0.857 141 L CB -0.283 41.788 42.059 0.019 0.000 1.026 141 L HN 0.209 nan 8.230 nan 0.000 0.469 142 E N 0.000 120.214 120.200 0.024 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.411 56.400 0.018 0.000 0.976 142 E CB 0.000 29.712 29.700 0.019 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440