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 3nh1_1_C DATA FIRST_RESID 9 DATA SEQUENCE GLCDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSEYEALHE IFKVVRKGIK DATA SEQUENCE ASGCNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDST QAHSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAA 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 9 G C 0.000 174.926 174.900 0.044 0.000 0.946 9 G CA 0.000 45.122 45.100 0.037 0.000 0.502 10 L N 1.875 123.142 121.223 0.074 0.000 2.083 10 L HA 0.012 4.353 4.340 0.003 0.000 0.209 10 L C 3.032 179.978 176.870 0.126 0.000 1.083 10 L CA 3.001 57.906 54.840 0.109 0.000 0.752 10 L CB -0.815 41.353 42.059 0.182 0.000 0.899 10 L HN 0.751 nan 8.230 nan 0.000 0.433 11 C N -2.369 117.005 119.300 0.123 0.000 2.432 11 C HA -0.001 4.460 4.460 0.003 0.000 0.282 11 C C 1.944 176.989 174.990 0.092 0.000 1.388 11 C CA 0.300 59.394 59.018 0.128 0.000 1.777 11 C CB -1.251 26.547 27.740 0.097 0.000 1.882 11 C HN 0.527 nan 8.230 nan 0.000 0.520 12 D N 0.546 120.984 120.400 0.063 0.000 2.355 12 D HA 0.002 4.644 4.640 0.003 0.000 0.206 12 D C 2.283 178.599 176.300 0.026 0.000 1.010 12 D CA 0.476 54.518 54.000 0.070 0.000 0.875 12 D CB -0.331 40.528 40.800 0.098 0.000 0.966 12 D HN 0.368 nan 8.370 nan 0.000 0.512 13 R N 0.642 121.048 120.500 -0.156 0.000 2.081 13 R HA -0.049 4.293 4.340 0.003 0.000 0.235 13 R C 0.482 176.271 176.300 -0.853 0.000 1.131 13 R CA 1.099 56.798 56.100 -0.668 0.000 0.960 13 R CB -0.467 29.236 30.300 -0.993 0.000 0.856 13 R HN 0.071 nan 8.270 nan 0.000 0.436 14 F N 1.389 121.342 119.950 0.005 0.000 2.627 14 F HA 0.277 4.815 4.527 0.020 0.000 0.329 14 F C -0.073 175.678 175.800 -0.082 0.000 1.378 14 F CA -0.925 57.102 58.000 0.046 0.000 1.134 14 F CB 0.430 39.604 39.000 0.290 0.000 1.229 14 F HN -0.058 nan 8.300 nan 0.000 0.537 15 R N -0.605 119.900 120.500 0.009 0.000 3.358 15 R HA -0.212 4.129 4.340 0.003 0.000 0.248 15 R C 0.762 176.987 176.300 -0.125 0.000 0.981 15 R CA 0.714 56.762 56.100 -0.086 0.000 0.662 15 R CB -2.836 27.365 30.300 -0.165 0.000 1.037 15 R HN 1.026 nan 8.270 nan 0.000 0.460 16 G N -3.164 105.658 108.800 0.036 0.000 2.176 16 G HA2 -0.293 3.669 3.960 0.003 0.000 0.253 16 G HA3 -0.293 3.669 3.960 0.003 0.000 0.253 16 G C -0.039 175.046 174.900 0.309 0.000 0.979 16 G CA -0.019 45.156 45.100 0.125 0.000 0.641 16 G HN 0.355 nan 8.290 nan 0.000 0.530 17 F N 0.448 120.498 119.950 0.166 0.000 2.456 17 F HA 0.527 5.049 4.527 -0.008 0.000 0.358 17 F C 0.570 176.485 175.800 0.192 0.000 1.095 17 F CA -1.906 56.161 58.000 0.111 0.000 1.216 17 F CB 0.413 39.408 39.000 -0.008 0.000 1.125 17 F HN 0.128 nan 8.300 nan 0.000 0.549 18 Y N 6.400 126.785 120.300 0.142 0.000 2.518 18 Y HA 0.363 4.916 4.550 0.005 0.000 0.344 18 Y C -2.352 173.528 175.900 -0.033 0.000 0.982 18 Y CA -3.265 54.873 58.100 0.063 0.000 1.234 18 Y CB 0.485 38.929 38.460 -0.027 0.000 1.114 18 Y HN 0.283 nan 8.280 nan 0.000 0.515 19 P HA 0.146 nan 4.420 nan 0.000 0.282 19 P C -1.168 175.932 177.300 -0.332 0.000 1.262 19 P CA 0.093 63.032 63.100 -0.268 0.000 0.773 19 P CB 1.807 33.398 31.700 -0.182 0.000 0.879 20 V N 4.879 124.682 119.914 -0.186 0.000 2.483 20 V HA 0.182 4.304 4.120 0.003 0.000 0.297 20 V C 0.283 176.381 176.094 0.007 0.000 1.027 20 V CA -0.879 61.389 62.300 -0.054 0.000 0.855 20 V CB 2.321 34.223 31.823 0.131 0.000 0.995 20 V HN 0.252 nan 8.190 nan 0.000 0.424 21 V N 6.172 126.068 119.914 -0.031 0.000 2.488 21 V HA 0.419 4.540 4.120 0.003 0.000 0.277 21 V C -0.015 176.098 176.094 0.032 0.000 1.046 21 V CA -0.148 62.132 62.300 -0.034 0.000 0.986 21 V CB 1.121 32.923 31.823 -0.035 0.000 0.989 21 V HN 0.542 nan 8.190 nan 0.000 0.475 22 I N 3.882 124.467 120.570 0.026 0.000 2.608 22 I HA 0.556 4.728 4.170 0.003 0.000 0.295 22 I C -0.657 175.496 176.117 0.060 0.000 1.049 22 I CA -0.457 60.865 61.300 0.037 0.000 1.063 22 I CB 2.024 40.011 38.000 -0.022 0.000 1.248 22 I HN 0.730 nan 8.210 nan 0.000 0.424 23 D N 3.806 124.251 120.400 0.076 0.000 2.857 23 D HA 0.649 5.291 4.640 0.003 0.000 0.227 23 D C -1.677 174.685 176.300 0.104 0.000 1.192 23 D CA -0.239 53.824 54.000 0.104 0.000 0.857 23 D CB 2.421 43.285 40.800 0.106 0.000 1.645 23 D HN 0.160 nan 8.370 nan 0.000 0.482 24 V N 2.792 122.778 119.914 0.119 0.000 2.735 24 V HA 0.500 4.622 4.120 0.003 0.000 0.310 24 V C -0.738 175.409 176.094 0.089 0.000 1.061 24 V CA -0.728 61.618 62.300 0.076 0.000 0.913 24 V CB 2.004 33.833 31.823 0.011 0.000 1.005 24 V HN 0.548 nan 8.190 nan 0.000 0.428 25 E N 2.380 122.618 120.200 0.063 0.000 2.195 25 E HA 0.689 5.041 4.350 0.003 0.000 0.271 25 E C -0.286 176.303 176.600 -0.019 0.000 0.923 25 E CA -0.317 56.125 56.400 0.069 0.000 0.790 25 E CB 2.282 32.057 29.700 0.125 0.000 1.155 25 E HN 0.891 nan 8.360 nan 0.000 0.402 26 T N -2.610 111.913 114.554 -0.052 0.000 2.838 26 T HA 0.675 5.027 4.350 0.003 0.000 0.292 26 T C -0.010 174.678 174.700 -0.020 0.000 1.113 26 T CA -0.635 61.397 62.100 -0.115 0.000 1.008 26 T CB 1.566 70.165 68.868 -0.447 0.000 1.259 26 T HN 0.246 nan 8.240 nan 0.000 0.520 27 A N -0.203 122.635 122.820 0.030 0.000 2.507 27 A HA 0.799 5.120 4.320 0.003 0.000 0.270 27 A C 0.950 178.526 177.584 -0.014 0.000 1.318 27 A CA 0.292 52.336 52.037 0.011 0.000 0.924 27 A CB -1.052 17.962 19.000 0.023 0.000 1.061 27 A HN 1.788 nan 8.150 nan 0.000 0.516 28 G N -2.228 106.550 108.800 -0.036 0.000 2.324 28 G HA2 0.330 4.292 3.960 0.003 0.000 0.293 28 G HA3 0.330 4.292 3.960 0.003 0.000 0.293 28 G C -0.418 174.525 174.900 0.071 0.000 1.297 28 G CA -0.596 44.434 45.100 -0.116 0.000 0.853 28 G HN 0.022 nan 8.290 nan 0.000 0.535 29 F N 0.459 120.612 119.950 0.338 0.000 2.754 29 F HA 0.362 4.891 4.527 0.003 0.000 0.297 29 F C 1.320 177.334 175.800 0.357 0.000 1.122 29 F CA -0.442 57.839 58.000 0.468 0.000 1.400 29 F CB 0.432 39.603 39.000 0.286 0.000 1.117 29 F HN 0.288 nan 8.300 nan 0.000 0.587 30 N N 0.900 119.810 118.700 0.349 0.000 2.426 30 N HA 0.282 5.023 4.740 0.003 0.000 0.257 30 N C 0.912 176.250 175.510 -0.285 0.000 1.002 30 N CA 0.314 53.402 53.050 0.064 0.000 0.942 30 N CB 1.646 40.176 38.487 0.073 0.000 1.112 30 N HN 0.091 nan 8.380 nan 0.000 0.499 31 A N 4.317 126.703 122.820 -0.723 0.000 2.015 31 A HA -0.093 4.229 4.320 0.003 0.000 0.219 31 A C 1.804 179.007 177.584 -0.635 0.000 1.163 31 A CA 1.312 52.543 52.037 -1.344 0.000 0.646 31 A CB -0.013 18.315 19.000 -1.119 0.000 0.806 31 A HN 0.738 nan 8.150 nan 0.000 0.448 32 K N -0.945 119.253 120.400 -0.337 0.000 2.243 32 K HA -0.015 4.306 4.320 0.003 0.000 0.201 32 K C 1.776 178.349 176.600 -0.046 0.000 1.051 32 K CA 1.455 57.617 56.287 -0.208 0.000 0.970 32 K CB 0.084 32.502 32.500 -0.136 0.000 0.755 32 K HN 0.653 nan 8.250 nan 0.000 0.465 33 T N -2.335 112.250 114.554 0.052 0.000 2.959 33 T HA 0.117 4.469 4.350 0.003 0.000 0.254 33 T C 0.156 175.020 174.700 0.274 0.000 1.003 33 T CA -0.423 61.798 62.100 0.202 0.000 0.950 33 T CB 0.279 69.206 68.868 0.099 0.000 1.090 33 T HN -0.208 nan 8.240 nan 0.000 0.503 34 D N 2.018 122.569 120.400 0.250 0.000 2.198 34 D HA 0.642 5.283 4.640 0.003 0.000 0.247 34 D C -0.234 176.323 176.300 0.428 0.000 1.010 34 D CA -0.464 53.694 54.000 0.263 0.000 0.880 34 D CB 1.752 42.715 40.800 0.272 0.000 1.209 34 D HN 0.443 nan 8.370 nan 0.000 0.451 35 A N 1.414 124.371 122.820 0.227 0.000 2.488 35 A HA 0.227 4.549 4.320 0.003 0.000 0.249 35 A C -0.090 177.679 177.584 0.308 0.000 1.083 35 A CA -0.258 51.911 52.037 0.220 0.000 0.768 35 A CB 0.025 19.038 19.000 0.022 0.000 1.017 35 A HN 0.466 nan 8.150 nan 0.000 0.496 36 L N 3.297 124.731 121.223 0.351 0.000 2.319 36 L HA 0.395 4.736 4.340 0.003 0.000 0.280 36 L C 0.352 177.302 176.870 0.134 0.000 1.099 36 L CA 0.341 55.314 54.840 0.222 0.000 0.828 36 L CB 0.389 42.590 42.059 0.237 0.000 1.150 36 L HN 0.714 nan 8.230 nan 0.000 0.442 37 L N 3.309 124.583 121.223 0.084 0.000 2.642 37 L HA 0.452 4.794 4.340 0.003 0.000 0.233 37 L C 0.360 177.298 176.870 0.113 0.000 1.077 37 L CA 0.005 54.901 54.840 0.094 0.000 0.879 37 L CB 0.322 42.431 42.059 0.084 0.000 1.151 37 L HN 0.703 nan 8.230 nan 0.000 0.495 38 E N 0.236 120.489 120.200 0.088 0.000 2.380 38 E HA 0.500 4.851 4.350 0.003 0.000 0.281 38 E C -1.809 174.823 176.600 0.055 0.000 0.999 38 E CA -0.480 55.966 56.400 0.077 0.000 0.800 38 E CB 3.134 32.922 29.700 0.146 0.000 1.228 38 E HN -0.004 nan 8.360 nan 0.000 0.436 39 I N 2.173 122.760 120.570 0.029 0.000 2.722 39 I HA 0.748 4.920 4.170 0.003 0.000 0.292 39 I C -1.928 174.251 176.117 0.103 0.000 1.267 39 I CA -0.439 60.902 61.300 0.068 0.000 1.036 39 I CB 1.683 39.714 38.000 0.051 0.000 1.281 39 I HN 0.644 nan 8.210 nan 0.000 0.423 40 A N 5.531 128.428 122.820 0.129 0.000 2.386 40 A HA 0.979 5.301 4.320 0.003 0.000 0.311 40 A C -1.317 176.332 177.584 0.107 0.000 1.068 40 A CA -0.310 51.811 52.037 0.140 0.000 0.743 40 A CB 1.759 20.845 19.000 0.143 0.000 1.258 40 A HN 0.994 nan 8.150 nan 0.000 0.429 41 A N 1.509 124.395 122.820 0.110 0.000 2.414 41 A HA 0.815 5.137 4.320 0.003 0.000 0.306 41 A C -1.053 176.586 177.584 0.091 0.000 1.054 41 A CA -0.347 51.761 52.037 0.119 0.000 0.724 41 A CB 0.873 19.981 19.000 0.181 0.000 1.267 41 A HN 0.792 nan 8.150 nan 0.000 0.418 42 I N 2.366 122.980 120.570 0.074 0.000 2.500 42 I HA 0.298 4.470 4.170 0.003 0.000 0.286 42 I C 0.495 176.631 176.117 0.032 0.000 1.063 42 I CA -0.412 60.918 61.300 0.049 0.000 1.062 42 I CB 2.458 40.475 38.000 0.028 0.000 1.223 42 I HN 0.825 nan 8.210 nan 0.000 0.435 43 T N 4.760 119.336 114.554 0.037 0.000 2.849 43 T HA 0.721 5.072 4.350 0.003 0.000 0.284 43 T C -0.250 174.429 174.700 -0.035 0.000 1.004 43 T CA -0.567 61.512 62.100 -0.035 0.000 1.021 43 T CB 1.300 70.206 68.868 0.063 0.000 1.013 43 T HN 0.348 nan 8.240 nan 0.000 0.527 44 L N 1.044 122.199 121.223 -0.114 0.000 2.323 44 L HA 0.711 5.053 4.340 0.003 0.000 0.265 44 L C 0.028 176.923 176.870 0.041 0.000 1.012 44 L CA -1.284 53.558 54.840 0.003 0.000 0.820 44 L CB 2.081 44.177 42.059 0.062 0.000 1.334 44 L HN 0.897 nan 8.230 nan 0.000 0.427 45 K N 1.165 121.624 120.400 0.099 0.000 2.480 45 K HA 0.731 5.053 4.320 0.003 0.000 0.258 45 K C -1.475 175.202 176.600 0.128 0.000 0.990 45 K CA -0.916 55.443 56.287 0.121 0.000 0.857 45 K CB 2.741 35.310 32.500 0.115 0.000 1.384 45 K HN 0.452 nan 8.250 nan 0.000 0.446 46 M N 2.678 122.349 119.600 0.118 0.000 2.294 46 M HA 0.174 4.656 4.480 0.003 0.000 0.335 46 M C -0.941 175.413 176.300 0.089 0.000 1.079 46 M CA -0.698 54.666 55.300 0.106 0.000 0.982 46 M CB 1.834 34.479 32.600 0.074 0.000 1.651 46 M HN 0.873 nan 8.290 nan 0.000 0.437 47 D N 1.207 121.671 120.400 0.106 0.000 2.398 47 D HA 0.014 4.656 4.640 0.003 0.000 0.264 47 D C 0.664 176.984 176.300 0.033 0.000 1.263 47 D CA -0.154 53.900 54.000 0.090 0.000 1.037 47 D CB 0.467 41.353 40.800 0.143 0.000 1.101 47 D HN 0.614 nan 8.370 nan 0.000 0.551 48 E N -1.303 118.915 120.200 0.031 0.000 2.153 48 E HA -0.181 4.171 4.350 0.003 0.000 0.194 48 E C 1.880 178.440 176.600 -0.067 0.000 0.988 48 E CA 1.246 57.643 56.400 -0.005 0.000 0.811 48 E CB -0.004 29.704 29.700 0.013 0.000 0.746 48 E HN 0.455 nan 8.360 nan 0.000 0.466 49 Q N -1.361 118.376 119.800 -0.104 0.000 2.451 49 Q HA 0.084 4.426 4.340 0.003 0.000 0.206 49 Q C 0.786 176.437 176.000 -0.582 0.000 0.947 49 Q CA 0.568 56.191 55.803 -0.301 0.000 0.937 49 Q CB 0.693 29.280 28.738 -0.251 0.000 1.025 49 Q HN 0.431 nan 8.270 nan 0.000 0.511 50 G N 0.492 109.063 108.800 -0.382 0.000 2.131 50 G HA2 -0.210 3.751 3.960 0.003 0.000 0.223 50 G HA3 -0.210 3.751 3.960 0.003 0.000 0.223 50 G C -0.603 174.111 174.900 -0.310 0.000 0.990 50 G CA -0.411 44.492 45.100 -0.328 0.000 0.671 50 G HN 0.293 nan 8.290 nan 0.000 0.521 51 W N -0.488 120.832 121.300 0.033 0.000 2.272 51 W HA 0.684 5.343 4.660 -0.001 0.000 0.318 51 W C 0.534 177.075 176.519 0.037 0.000 1.255 51 W CA -1.321 56.041 57.345 0.029 0.000 1.200 51 W CB 0.788 30.263 29.460 0.025 0.000 1.170 51 W HN 0.152 nan 8.180 nan 0.000 0.549 52 L N 5.641 127.045 121.223 0.300 0.000 2.350 52 L HA 0.562 4.904 4.340 0.003 0.000 0.275 52 L C 0.122 177.102 176.870 0.182 0.000 1.099 52 L CA -0.416 54.548 54.840 0.207 0.000 0.808 52 L CB 0.489 42.660 42.059 0.187 0.000 1.149 52 L HN 0.527 nan 8.230 nan 0.000 0.442 53 M N 2.657 122.350 119.600 0.155 0.000 2.732 53 M HA 0.601 5.082 4.480 0.003 0.000 0.272 53 M C -2.819 173.545 176.300 0.106 0.000 1.203 53 M CA -1.864 53.507 55.300 0.119 0.000 0.841 53 M CB 1.502 34.164 32.600 0.103 0.000 1.685 53 M HN 0.132 nan 8.290 nan 0.000 0.492 54 P HA 0.202 nan 4.420 nan 0.000 0.269 54 P C -1.039 176.298 177.300 0.062 0.000 1.215 54 P CA 0.293 63.431 63.100 0.065 0.000 0.780 54 P CB 0.725 32.451 31.700 0.044 0.000 0.898 55 D N 0.123 120.558 120.400 0.058 0.000 3.013 55 D HA 0.092 4.734 4.640 0.003 0.000 0.235 55 D C -0.266 176.069 176.300 0.059 0.000 1.540 55 D CA 0.820 54.860 54.000 0.067 0.000 1.303 55 D CB 0.051 40.903 40.800 0.087 0.000 0.980 55 D HN 0.174 nan 8.370 nan 0.000 0.250 56 T N 0.251 114.846 114.554 0.068 0.000 2.875 56 T HA 0.588 4.939 4.350 0.003 0.000 0.284 56 T C -0.552 174.180 174.700 0.053 0.000 0.995 56 T CA -0.229 61.909 62.100 0.062 0.000 1.060 56 T CB 1.573 70.490 68.868 0.081 0.000 0.967 56 T HN -0.015 nan 8.240 nan 0.000 0.476 57 T N 3.813 118.388 114.554 0.036 0.000 2.792 57 T HA 0.647 4.998 4.350 0.003 0.000 0.280 57 T C -0.609 174.100 174.700 0.015 0.000 0.990 57 T CA -0.495 61.620 62.100 0.025 0.000 0.960 57 T CB 0.590 69.459 68.868 0.003 0.000 0.939 57 T HN 0.257 nan 8.240 nan 0.000 0.439 58 L N 2.707 123.945 121.223 0.026 0.000 2.323 58 L HA 0.748 5.089 4.340 0.003 0.000 0.265 58 L C -0.601 176.253 176.870 -0.027 0.000 1.012 58 L CA -0.893 53.932 54.840 -0.025 0.000 0.820 58 L CB 2.033 44.127 42.059 0.057 0.000 1.334 58 L HN 0.742 nan 8.230 nan 0.000 0.427 59 H N 0.822 119.659 119.070 -0.388 0.000 3.086 59 H HA 0.653 5.210 4.556 0.001 0.000 0.353 59 H C -2.058 172.855 175.328 -0.691 0.000 1.134 59 H CA -0.729 55.102 56.048 -0.361 0.000 1.248 59 H CB 1.240 30.840 29.762 -0.271 0.000 1.878 59 H HN 0.335 nan 8.280 nan 0.000 0.527 60 F N 3.643 123.109 119.950 -0.807 0.000 2.588 60 F HA 0.295 4.822 4.527 0.000 0.000 0.314 60 F C -0.341 175.045 175.800 -0.690 0.000 1.134 60 F CA -0.848 56.773 58.000 -0.631 0.000 0.961 60 F CB 1.702 40.543 39.000 -0.265 0.000 1.239 60 F HN 0.538 nan 8.300 nan 0.000 0.448 61 H N 2.567 121.549 119.070 -0.146 0.000 2.582 61 H HA 0.529 5.087 4.556 0.004 0.000 0.345 61 H C -0.557 174.794 175.328 0.038 0.000 1.104 61 H CA -0.220 55.813 56.048 -0.025 0.000 1.390 61 H CB 1.872 31.639 29.762 0.009 0.000 1.461 61 H HN 0.264 nan 8.280 nan 0.000 0.551 62 V N 2.580 122.584 119.914 0.149 0.000 2.604 62 V HA 0.066 4.188 4.120 0.003 0.000 0.305 62 V C 0.223 176.370 176.094 0.089 0.000 1.043 62 V CA -0.916 61.438 62.300 0.091 0.000 0.888 62 V CB 2.130 33.992 31.823 0.066 0.000 0.995 62 V HN 0.672 nan 8.190 nan 0.000 0.429 63 E N 6.255 126.497 120.200 0.070 0.000 2.289 63 E HA 0.395 4.746 4.350 0.003 0.000 0.278 63 E C -2.592 174.046 176.600 0.064 0.000 1.032 63 E CA -1.919 54.515 56.400 0.056 0.000 0.854 63 E CB 1.230 30.956 29.700 0.044 0.000 1.046 63 E HN 0.384 nan 8.360 nan 0.000 0.409 64 P HA 0.001 nan 4.420 nan 0.000 0.262 64 P C -0.675 176.612 177.300 -0.021 0.000 1.182 64 P CA 0.212 63.301 63.100 -0.018 0.000 0.761 64 P CB -0.028 31.609 31.700 -0.106 0.000 0.795 65 F N 2.693 122.654 119.950 0.018 0.000 2.539 65 F HA 0.239 4.768 4.527 0.003 0.000 0.340 65 F C 0.540 176.342 175.800 0.004 0.000 1.185 65 F CA -1.449 56.556 58.000 0.007 0.000 1.333 65 F CB -0.297 38.705 39.000 0.003 0.000 1.152 65 F HN 0.181 nan 8.300 nan 0.000 0.602 66 V N 1.936 121.919 119.914 0.116 0.000 2.529 66 V HA 0.468 4.589 4.120 0.003 0.000 0.292 66 V C 0.845 176.911 176.094 -0.047 0.000 1.028 66 V CA 0.072 62.373 62.300 0.001 0.000 1.074 66 V CB 0.018 31.869 31.823 0.046 0.000 0.958 66 V HN 1.949 nan 8.190 nan 0.000 0.481 67 G N 2.908 111.618 108.800 -0.149 0.000 2.176 67 G HA2 -0.060 3.902 3.960 0.003 0.000 0.253 67 G HA3 -0.060 3.902 3.960 0.003 0.000 0.253 67 G C 0.577 175.297 174.900 -0.301 0.000 0.979 67 G CA 0.124 45.144 45.100 -0.133 0.000 0.641 67 G HN 2.288 nan 8.290 nan 0.000 0.530 68 A N -0.143 122.222 122.820 -0.757 0.000 2.498 68 A HA 0.528 4.849 4.320 0.003 0.000 0.239 68 A C 0.544 177.907 177.584 -0.368 0.000 1.068 68 A CA 0.802 52.236 52.037 -1.004 0.000 0.766 68 A CB 0.215 18.338 19.000 -1.462 0.000 1.003 68 A HN 0.935 nan 8.150 nan 0.000 0.497 69 N N 0.534 119.123 118.700 -0.185 0.000 2.530 69 N HA 0.465 5.207 4.740 0.003 0.000 0.277 69 N C -1.017 174.458 175.510 -0.058 0.000 1.168 69 N CA -0.068 52.937 53.050 -0.075 0.000 0.979 69 N CB 0.343 38.827 38.487 -0.005 0.000 1.141 69 N HN 0.479 nan 8.380 nan 0.000 0.459 70 L N 2.720 123.917 121.223 -0.043 0.000 2.388 70 L HA 0.348 4.689 4.340 0.003 0.000 0.267 70 L C -0.362 176.498 176.870 -0.017 0.000 0.995 70 L CA -0.882 53.941 54.840 -0.028 0.000 0.864 70 L CB 1.511 43.549 42.059 -0.036 0.000 1.216 70 L HN 0.357 nan 8.230 nan 0.000 0.430 71 Q N 3.378 123.169 119.800 -0.015 0.000 2.293 71 Q HA 0.170 4.512 4.340 0.003 0.000 0.263 71 Q C -1.728 174.260 176.000 -0.021 0.000 1.002 71 Q CA -1.666 54.126 55.803 -0.020 0.000 0.910 71 Q CB 1.594 30.308 28.738 -0.040 0.000 1.185 71 Q HN 0.295 nan 8.270 nan 0.000 0.401 72 P HA -0.207 nan 4.420 nan 0.000 0.218 72 P C 1.021 178.323 177.300 0.004 0.000 1.148 72 P CA 1.242 64.342 63.100 -0.001 0.000 0.822 72 P CB 0.364 32.066 31.700 0.003 0.000 0.784 73 E N 0.357 120.556 120.200 -0.001 0.000 2.058 73 E HA -0.209 4.142 4.350 0.003 0.000 0.194 73 E C 2.035 178.637 176.600 0.003 0.000 0.997 73 E CA 1.809 58.214 56.400 0.008 0.000 0.801 73 E CB -1.527 28.175 29.700 0.003 0.000 0.746 73 E HN 0.182 nan 8.360 nan 0.000 0.450 74 A N 1.549 124.328 122.820 -0.067 0.000 1.877 74 A HA -0.134 4.188 4.320 0.003 0.000 0.216 74 A C 2.346 179.955 177.584 0.042 0.000 1.186 74 A CA 1.423 53.409 52.037 -0.085 0.000 0.620 74 A CB -0.656 18.241 19.000 -0.171 0.000 0.822 74 A HN 0.181 nan 8.150 nan 0.000 0.443 75 L N -0.409 120.827 121.223 0.023 0.000 2.079 75 L HA -0.134 4.207 4.340 0.003 0.000 0.210 75 L C 2.919 179.815 176.870 0.044 0.000 1.081 75 L CA 1.858 56.719 54.840 0.035 0.000 0.752 75 L CB -0.941 41.126 42.059 0.014 0.000 0.896 75 L HN 0.416 nan 8.230 nan 0.000 0.433 76 A N -1.534 121.314 122.820 0.047 0.000 1.930 76 A HA -0.247 4.075 4.320 0.003 0.000 0.217 76 A C 2.273 179.886 177.584 0.048 0.000 1.175 76 A CA 1.483 53.544 52.037 0.039 0.000 0.627 76 A CB -0.905 18.119 19.000 0.040 0.000 0.815 76 A HN 0.408 nan 8.150 nan 0.000 0.443 77 F N 2.390 122.304 119.950 -0.060 0.000 2.075 77 F HA -0.191 4.339 4.527 0.005 0.000 0.297 77 F C 2.001 177.758 175.800 -0.072 0.000 1.113 77 F CA 2.054 59.999 58.000 -0.091 0.000 1.218 77 F CB -0.180 38.744 39.000 -0.128 0.000 0.984 77 F HN 0.503 nan 8.300 nan 0.000 0.472 78 N N -1.060 117.707 118.700 0.111 0.000 2.280 78 N HA 0.138 4.879 4.740 0.003 0.000 0.192 78 N C 1.410 176.929 175.510 0.015 0.000 1.109 78 N CA 0.658 53.742 53.050 0.055 0.000 0.855 78 N CB 0.352 38.969 38.487 0.217 0.000 0.974 78 N HN 0.393 nan 8.380 nan 0.000 0.482 79 G N 1.421 110.219 108.800 -0.003 0.000 2.166 79 G HA2 -0.287 3.675 3.960 0.003 0.000 0.260 79 G HA3 -0.287 3.675 3.960 0.003 0.000 0.260 79 G C -0.033 174.873 174.900 0.011 0.000 0.986 79 G CA 0.184 45.279 45.100 -0.007 0.000 0.683 79 G HN 0.430 nan 8.290 nan 0.000 0.527 80 I N 0.863 121.451 120.570 0.031 0.000 2.395 80 I HA 0.261 4.432 4.170 0.003 0.000 0.289 80 I C -0.186 175.939 176.117 0.014 0.000 1.023 80 I CA -0.490 60.829 61.300 0.032 0.000 1.350 80 I CB 1.233 39.270 38.000 0.061 0.000 1.409 80 I HN -0.016 nan 8.210 nan 0.000 0.507 81 D N 9.114 129.512 120.400 -0.002 0.000 2.473 81 D HA 0.262 4.904 4.640 0.003 0.000 0.226 81 D C -1.848 174.444 176.300 -0.012 0.000 1.089 81 D CA -2.221 51.774 54.000 -0.009 0.000 0.883 81 D CB 1.594 42.383 40.800 -0.018 0.000 1.029 81 D HN 0.173 nan 8.370 nan 0.000 0.517 82 P HA 0.023 nan 4.420 nan 0.000 0.228 82 P C 0.021 177.314 177.300 -0.012 0.000 1.151 82 P CA 0.831 63.928 63.100 -0.004 0.000 0.770 82 P CB 0.254 31.950 31.700 -0.007 0.000 0.786 83 N N -1.679 117.011 118.700 -0.016 0.000 2.177 83 N HA 0.008 4.750 4.740 0.003 0.000 0.218 83 N C -0.026 175.473 175.510 -0.018 0.000 1.182 83 N CA -0.279 52.761 53.050 -0.016 0.000 0.882 83 N CB 0.112 38.590 38.487 -0.016 0.000 1.052 83 N HN -0.032 nan 8.380 nan 0.000 0.519 84 D N 1.950 122.336 120.400 -0.024 0.000 2.434 84 D HA 0.008 4.650 4.640 0.003 0.000 0.252 84 D C -1.380 174.904 176.300 -0.027 0.000 1.185 84 D CA -1.584 52.398 54.000 -0.028 0.000 0.886 84 D CB 1.126 41.901 40.800 -0.041 0.000 1.148 84 D HN 0.038 nan 8.370 nan 0.000 0.483 85 P HA -0.142 nan 4.420 nan 0.000 0.218 85 P C 0.025 177.315 177.300 -0.016 0.000 1.154 85 P CA 1.244 64.336 63.100 -0.014 0.000 0.872 85 P CB 0.247 31.940 31.700 -0.012 0.000 0.790 86 D N -1.678 118.707 120.400 -0.024 0.000 2.408 86 D HA 0.126 4.767 4.640 0.003 0.000 0.261 86 D C 0.493 176.754 176.300 -0.066 0.000 1.190 86 D CA -0.292 53.690 54.000 -0.029 0.000 0.910 86 D CB 0.625 41.416 40.800 -0.015 0.000 1.097 86 D HN -0.032 nan 8.370 nan 0.000 0.522 87 R N 1.288 121.729 120.500 -0.098 0.000 2.290 87 R HA 0.302 4.644 4.340 0.003 0.000 0.197 87 R C 1.427 177.611 176.300 -0.193 0.000 0.913 87 R CA 0.291 56.247 56.100 -0.240 0.000 1.040 87 R CB 0.561 30.691 30.300 -0.284 0.000 0.992 87 R HN 0.406 nan 8.270 nan 0.000 0.500 88 G N 1.139 109.920 108.800 -0.032 0.000 2.171 88 G HA2 -0.261 3.700 3.960 0.003 0.000 0.238 88 G HA3 -0.261 3.700 3.960 0.003 0.000 0.238 88 G C 0.159 175.135 174.900 0.128 0.000 1.039 88 G CA -0.086 45.053 45.100 0.065 0.000 0.759 88 G HN 0.543 nan 8.290 nan 0.000 0.501 89 A N -0.873 122.003 122.820 0.094 0.000 2.445 89 A HA 0.780 5.102 4.320 0.003 0.000 0.242 89 A C 0.954 178.599 177.584 0.103 0.000 1.075 89 A CA 0.573 52.687 52.037 0.129 0.000 0.777 89 A CB 0.802 19.853 19.000 0.086 0.000 1.013 89 A HN 2.012 nan 8.150 nan 0.000 0.493 90 V N 0.070 120.043 119.914 0.098 0.000 3.155 90 V HA 0.857 4.979 4.120 0.003 0.000 0.313 90 V C 0.305 176.408 176.094 0.015 0.000 1.162 90 V CA -0.217 62.112 62.300 0.049 0.000 1.048 90 V CB 1.211 33.050 31.823 0.027 0.000 1.092 90 V HN 1.455 nan 8.190 nan 0.000 0.447 91 S N -0.042 115.663 115.700 0.008 0.000 2.584 91 S HA 0.226 4.698 4.470 0.003 0.000 0.270 91 S C 0.789 175.374 174.600 -0.026 0.000 1.346 91 S CA 0.484 58.697 58.200 0.022 0.000 1.018 91 S CB 0.500 63.736 63.200 0.060 0.000 0.899 91 S HN 0.862 nan 8.310 nan 0.000 0.542 92 E N 0.349 120.551 120.200 0.005 0.000 2.097 92 E HA -0.231 4.121 4.350 0.003 0.000 0.196 92 E C 1.606 178.143 176.600 -0.104 0.000 1.000 92 E CA 1.798 58.171 56.400 -0.046 0.000 0.804 92 E CB -0.420 29.281 29.700 0.001 0.000 0.740 92 E HN 0.854 nan 8.360 nan 0.000 0.454 93 Y N 2.029 122.251 120.300 -0.130 0.000 2.081 93 Y HA -0.296 4.257 4.550 0.004 0.000 0.280 93 Y C 2.324 178.115 175.900 -0.181 0.000 1.163 93 Y CA 1.836 59.848 58.100 -0.147 0.000 1.135 93 Y CB -0.025 38.362 38.460 -0.121 0.000 0.970 93 Y HN -0.078 nan 8.280 nan 0.000 0.498 94 E N 0.558 120.634 120.200 -0.206 0.000 2.038 94 E HA -0.241 4.110 4.350 0.003 0.000 0.195 94 E C 2.405 178.625 176.600 -0.634 0.000 1.000 94 E CA 1.347 57.542 56.400 -0.340 0.000 0.803 94 E CB -0.764 28.827 29.700 -0.182 0.000 0.750 94 E HN 0.586 nan 8.360 nan 0.000 0.448 95 A N 1.053 123.448 122.820 -0.709 0.000 1.851 95 A HA -0.165 4.157 4.320 0.003 0.000 0.216 95 A C 2.508 179.663 177.584 -0.715 0.000 1.195 95 A CA 1.572 52.979 52.037 -1.050 0.000 0.622 95 A CB -0.891 17.750 19.000 -0.599 0.000 0.831 95 A HN 0.258 nan 8.150 nan 0.000 0.444 96 L N -1.517 119.344 121.223 -0.603 0.000 2.093 96 L HA -0.185 4.156 4.340 0.003 0.000 0.208 96 L C 2.714 179.011 176.870 -0.955 0.000 1.085 96 L CA 1.541 55.883 54.840 -0.829 0.000 0.755 96 L CB -0.792 40.727 42.059 -0.901 0.000 0.904 96 L HN 0.635 nan 8.230 nan 0.000 0.435 97 H N 0.485 119.064 119.070 -0.819 0.000 2.321 97 H HA -0.161 4.397 4.556 0.003 0.000 0.300 97 H C 2.026 177.157 175.328 -0.328 0.000 1.087 97 H CA 1.581 57.263 56.048 -0.609 0.000 1.319 97 H CB 0.424 29.645 29.762 -0.903 0.000 1.379 97 H HN 0.299 nan 8.280 nan 0.000 0.501 98 E N 0.761 120.737 120.200 -0.374 0.000 2.051 98 E HA -0.132 4.219 4.350 0.003 0.000 0.192 98 E C 2.615 179.187 176.600 -0.047 0.000 0.991 98 E CA 0.758 57.046 56.400 -0.186 0.000 0.799 98 E CB -0.232 29.426 29.700 -0.070 0.000 0.748 98 E HN 0.587 nan 8.360 nan 0.000 0.449 99 I N 0.403 120.954 120.570 -0.032 0.000 2.179 99 I HA -0.262 3.909 4.170 0.003 0.000 0.242 99 I C 2.430 178.712 176.117 0.275 0.000 1.088 99 I CA 1.223 62.612 61.300 0.150 0.000 1.357 99 I CB -0.404 37.700 38.000 0.174 0.000 1.051 99 I HN 0.034 nan 8.210 nan 0.000 0.409 100 F N 0.991 120.936 119.950 -0.009 0.000 2.161 100 F HA -0.281 4.246 4.527 0.001 0.000 0.300 100 F C 2.727 178.461 175.800 -0.110 0.000 1.089 100 F CA 0.942 58.923 58.000 -0.032 0.000 1.282 100 F CB -0.304 38.669 39.000 -0.046 0.000 1.010 100 F HN 0.067 nan 8.300 nan 0.000 0.485 101 K N 0.932 121.335 120.400 0.005 0.000 2.009 101 K HA -0.173 4.148 4.320 0.003 0.000 0.210 101 K C 1.874 178.461 176.600 -0.022 0.000 1.049 101 K CA 1.652 57.889 56.287 -0.083 0.000 0.929 101 K CB -0.333 32.050 32.500 -0.194 0.000 0.714 101 K HN 0.047 nan 8.250 nan 0.000 0.440 102 V N 0.802 120.731 119.914 0.025 0.000 2.343 102 V HA -0.213 3.909 4.120 0.003 0.000 0.247 102 V C 2.341 178.462 176.094 0.044 0.000 1.051 102 V CA 1.502 63.830 62.300 0.047 0.000 1.036 102 V CB -0.084 31.794 31.823 0.091 0.000 0.654 102 V HN 0.202 nan 8.190 nan 0.000 0.451 103 V N -0.223 119.731 119.914 0.066 0.000 2.307 103 V HA -0.239 3.883 4.120 0.003 0.000 0.245 103 V C 2.570 178.567 176.094 -0.161 0.000 1.045 103 V CA 1.972 64.284 62.300 0.020 0.000 1.024 103 V CB -0.769 31.027 31.823 -0.045 0.000 0.651 103 V HN 0.452 nan 8.190 nan 0.000 0.449 104 R N -0.210 120.204 120.500 -0.143 0.000 2.127 104 R HA -0.187 4.154 4.340 0.003 0.000 0.238 104 R C 2.397 178.588 176.300 -0.182 0.000 1.134 104 R CA 1.272 57.265 56.100 -0.178 0.000 0.975 104 R CB -0.256 29.973 30.300 -0.118 0.000 0.865 104 R HN 0.274 nan 8.270 nan 0.000 0.447 105 K N -0.076 120.244 120.400 -0.133 0.000 2.062 105 K HA -0.024 4.298 4.320 0.003 0.000 0.205 105 K C 1.877 178.371 176.600 -0.176 0.000 1.051 105 K CA 1.435 57.654 56.287 -0.114 0.000 0.941 105 K CB -0.688 31.780 32.500 -0.053 0.000 0.719 105 K HN 0.242 nan 8.250 nan 0.000 0.440 106 G N 0.016 108.672 108.800 -0.241 0.000 2.471 106 G HA2 -0.146 3.815 3.960 0.003 0.000 0.219 106 G HA3 -0.146 3.815 3.960 0.003 0.000 0.219 106 G C 1.551 175.899 174.900 -0.920 0.000 1.125 106 G CA 0.551 45.415 45.100 -0.393 0.000 0.775 106 G HN 0.267 nan 8.290 nan 0.000 0.548 107 I N 0.851 120.914 120.570 -0.846 0.000 2.277 107 I HA -0.078 4.094 4.170 0.003 0.000 0.243 107 I C 2.900 178.820 176.117 -0.328 0.000 1.094 107 I CA 1.404 62.283 61.300 -0.701 0.000 1.393 107 I CB -0.025 37.699 38.000 -0.460 0.000 1.078 107 I HN 0.233 nan 8.210 nan 0.000 0.417 108 K N 1.598 121.859 120.400 -0.232 0.000 2.097 108 K HA -0.047 4.275 4.320 0.003 0.000 0.205 108 K C 2.110 178.649 176.600 -0.101 0.000 1.050 108 K CA 1.321 57.531 56.287 -0.130 0.000 0.938 108 K CB -0.434 32.007 32.500 -0.098 0.000 0.718 108 K HN 0.195 nan 8.250 nan 0.000 0.442 109 A N 2.341 125.090 122.820 -0.117 0.000 1.858 109 A HA -0.188 4.134 4.320 0.003 0.000 0.216 109 A C 2.356 179.919 177.584 -0.034 0.000 1.190 109 A CA 2.291 54.291 52.037 -0.063 0.000 0.617 109 A CB -0.907 18.063 19.000 -0.050 0.000 0.827 109 A HN 0.581 nan 8.150 nan 0.000 0.443 110 S N -1.737 113.936 115.700 -0.044 0.000 2.561 110 S HA 0.336 4.808 4.470 0.003 0.000 0.225 110 S C 1.437 176.057 174.600 0.033 0.000 0.977 110 S CA 1.207 59.429 58.200 0.037 0.000 0.926 110 S CB -0.357 62.929 63.200 0.143 0.000 0.769 110 S HN 2.071 nan 8.310 nan 0.000 0.533 111 G N 0.044 108.839 108.800 -0.009 0.000 2.143 111 G HA2 -0.258 3.703 3.960 0.003 0.000 0.249 111 G HA3 -0.258 3.703 3.960 0.003 0.000 0.249 111 G C 0.276 175.191 174.900 0.024 0.000 0.981 111 G CA -0.094 45.010 45.100 0.005 0.000 0.665 111 G HN 0.658 nan 8.290 nan 0.000 0.528 112 C N -0.452 118.864 119.300 0.026 0.000 2.553 112 C HA 0.550 5.011 4.460 0.003 0.000 0.345 112 C C 1.843 176.853 174.990 0.034 0.000 1.369 112 C CA 0.502 59.567 59.018 0.079 0.000 2.447 112 C CB 1.294 29.138 27.740 0.173 0.000 2.358 112 C HN 0.586 nan 8.230 nan 0.000 0.676 113 N N -0.157 118.597 118.700 0.090 0.000 2.332 113 N HA 0.159 4.900 4.740 0.003 0.000 0.190 113 N C 0.188 175.717 175.510 0.031 0.000 1.117 113 N CA 0.521 53.608 53.050 0.063 0.000 0.883 113 N CB 0.353 38.903 38.487 0.104 0.000 1.089 113 N HN 0.620 nan 8.380 nan 0.000 0.480 114 R N -0.582 119.950 120.500 0.052 0.000 2.709 114 R HA 0.506 4.847 4.340 0.003 0.000 0.270 114 R C -1.652 174.554 176.300 -0.155 0.000 1.038 114 R CA -0.588 55.457 56.100 -0.092 0.000 0.872 114 R CB 1.398 31.631 30.300 -0.110 0.000 1.259 114 R HN 0.050 nan 8.270 nan 0.000 0.473 115 A N 2.273 124.886 122.820 -0.345 0.000 2.302 115 A HA 0.682 5.004 4.320 0.003 0.000 0.285 115 A C -0.538 176.764 177.584 -0.470 0.000 1.105 115 A CA -0.444 51.337 52.037 -0.427 0.000 0.816 115 A CB 0.670 19.104 19.000 -0.942 0.000 1.067 115 A HN 0.610 nan 8.150 nan 0.000 0.489 116 I N 1.649 121.993 120.570 -0.378 0.000 2.533 116 I HA 0.383 4.554 4.170 0.003 0.000 0.290 116 I C -0.284 175.747 176.117 -0.144 0.000 1.056 116 I CA -0.807 60.251 61.300 -0.403 0.000 1.057 116 I CB 1.548 39.042 38.000 -0.844 0.000 1.240 116 I HN 0.852 nan 8.210 nan 0.000 0.423 117 M N 8.065 127.694 119.600 0.048 0.000 2.217 117 M HA 0.316 4.798 4.480 0.003 0.000 0.352 117 M C -1.517 174.714 176.300 -0.115 0.000 1.376 117 M CA -0.101 55.231 55.300 0.053 0.000 1.107 117 M CB 0.668 33.279 32.600 0.018 0.000 1.723 117 M HN 0.391 nan 8.290 nan 0.000 0.461 118 V N 5.749 125.580 119.914 -0.139 0.000 2.370 118 V HA 0.853 4.974 4.120 0.003 0.000 0.279 118 V C -0.030 176.014 176.094 -0.083 0.000 1.029 118 V CA -0.384 61.792 62.300 -0.207 0.000 0.870 118 V CB 0.552 32.053 31.823 -0.537 0.000 0.984 118 V HN 0.982 nan 8.190 nan 0.000 0.451 119 A N 3.369 126.184 122.820 -0.009 0.000 2.612 119 A HA 0.693 5.015 4.320 0.003 0.000 0.293 119 A C -1.454 176.198 177.584 0.114 0.000 1.075 119 A CA -0.707 51.371 52.037 0.068 0.000 0.680 119 A CB 1.284 20.335 19.000 0.085 0.000 1.279 119 A HN 0.878 nan 8.150 nan 0.000 0.411 120 H N 0.944 120.053 119.070 0.064 0.000 2.652 120 H HA 0.457 5.036 4.556 0.038 0.000 0.298 120 H C 0.087 175.453 175.328 0.064 0.000 1.076 120 H CA 0.993 57.077 56.048 0.060 0.000 1.360 120 H CB -0.117 29.679 29.762 0.057 0.000 1.421 120 H HN 0.742 nan 8.280 nan 0.000 0.464 121 N N 2.920 121.471 118.700 -0.249 0.000 2.671 121 N HA -0.241 4.501 4.740 0.003 0.000 0.261 121 N C 0.680 176.228 175.510 0.064 0.000 1.053 121 N CA 0.370 53.367 53.050 -0.088 0.000 0.732 121 N CB -0.594 37.857 38.487 -0.060 0.000 0.887 121 N HN 0.750 nan 8.380 nan 0.000 0.546 122 A N 0.822 123.670 122.820 0.047 0.000 2.024 122 A HA -0.226 4.095 4.320 0.003 0.000 0.220 122 A C 1.823 179.494 177.584 0.145 0.000 1.164 122 A CA 1.917 54.010 52.037 0.093 0.000 0.643 122 A CB -0.385 18.636 19.000 0.035 0.000 0.806 122 A HN 0.751 nan 8.150 nan 0.000 0.451 123 N N -0.909 117.865 118.700 0.125 0.000 2.149 123 N HA -0.191 4.551 4.740 0.003 0.000 0.188 123 N C 1.394 177.045 175.510 0.234 0.000 1.019 123 N CA 1.575 54.713 53.050 0.147 0.000 0.857 123 N CB -0.483 38.068 38.487 0.106 0.000 0.997 123 N HN 0.560 nan 8.380 nan 0.000 0.426 124 F N 1.843 121.878 119.950 0.141 0.000 2.010 124 F HA -0.216 4.302 4.527 -0.015 0.000 0.296 124 F C 1.556 177.524 175.800 0.280 0.000 1.146 124 F CA 1.814 59.948 58.000 0.223 0.000 1.181 124 F CB -0.386 38.720 39.000 0.177 0.000 0.965 124 F HN -0.065 nan 8.300 nan 0.000 0.480 125 D N -1.352 119.279 120.400 0.386 0.000 2.149 125 D HA -0.251 4.391 4.640 0.003 0.000 0.198 125 D C 2.244 178.611 176.300 0.111 0.000 0.990 125 D CA 1.639 55.766 54.000 0.211 0.000 0.839 125 D CB -0.514 40.405 40.800 0.199 0.000 0.948 125 D HN 0.428 nan 8.370 nan 0.000 0.460 126 H N 0.451 119.538 119.070 0.028 0.000 2.321 126 H HA -0.119 4.458 4.556 0.036 0.000 0.300 126 H C 2.068 177.378 175.328 -0.031 0.000 1.087 126 H CA 1.896 57.924 56.048 -0.034 0.000 1.319 126 H CB 0.137 29.887 29.762 -0.020 0.000 1.379 126 H HN 0.224 nan 8.280 nan 0.000 0.501 127 S N -0.167 115.567 115.700 0.056 0.000 2.382 127 S HA -0.141 4.331 4.470 0.003 0.000 0.228 127 S C 2.154 176.630 174.600 -0.207 0.000 1.027 127 S CA 1.057 59.211 58.200 -0.077 0.000 0.991 127 S CB -0.992 62.155 63.200 -0.088 0.000 0.823 127 S HN 0.275 nan 8.310 nan 0.000 0.469 128 F N 1.337 121.138 119.950 -0.248 0.000 2.146 128 F HA 0.177 4.700 4.527 -0.007 0.000 0.298 128 F C 2.665 178.350 175.800 -0.191 0.000 1.096 128 F CA 1.441 59.300 58.000 -0.234 0.000 1.275 128 F CB -0.359 38.474 39.000 -0.277 0.000 1.008 128 F HN 0.194 nan 8.300 nan 0.000 0.480 129 M N -0.780 118.804 119.600 -0.027 0.000 2.132 129 M HA -0.216 4.265 4.480 0.003 0.000 0.263 129 M C 1.974 178.189 176.300 -0.142 0.000 1.065 129 M CA 1.458 56.693 55.300 -0.108 0.000 1.122 129 M CB -0.016 32.461 32.600 -0.205 0.000 1.365 129 M HN 0.067 nan 8.290 nan 0.000 0.411 130 M N -0.209 119.254 119.600 -0.227 0.000 2.254 130 M HA -0.029 4.452 4.480 0.003 0.000 0.265 130 M C 2.357 178.569 176.300 -0.146 0.000 1.066 130 M CA 1.457 56.640 55.300 -0.195 0.000 1.123 130 M CB -1.493 30.954 32.600 -0.255 0.000 1.388 130 M HN 0.415 nan 8.290 nan 0.000 0.425 131 A N 0.361 123.069 122.820 -0.188 0.000 1.873 131 A HA 0.048 4.369 4.320 0.003 0.000 0.215 131 A C 2.440 179.896 177.584 -0.214 0.000 1.186 131 A CA 1.942 53.843 52.037 -0.226 0.000 0.616 131 A CB -0.887 17.916 19.000 -0.328 0.000 0.823 131 A HN 0.439 nan 8.150 nan 0.000 0.442 132 A N -0.074 122.645 122.820 -0.169 0.000 1.902 132 A HA 0.137 4.459 4.320 0.003 0.000 0.217 132 A C 2.486 180.008 177.584 -0.103 0.000 1.181 132 A CA 2.168 54.122 52.037 -0.137 0.000 0.623 132 A CB -1.001 17.955 19.000 -0.074 0.000 0.818 132 A HN 1.074 nan 8.150 nan 0.000 0.443 133 A N -0.931 121.851 122.820 -0.064 0.000 1.969 133 A HA -0.129 4.193 4.320 0.003 0.000 0.218 133 A C 2.062 179.647 177.584 0.002 0.000 1.169 133 A CA 1.700 53.739 52.037 0.004 0.000 0.635 133 A CB -0.360 18.722 19.000 0.136 0.000 0.810 133 A HN 0.498 nan 8.150 nan 0.000 0.445 134 E N 0.394 120.568 120.200 -0.044 0.000 2.107 134 E HA -0.131 4.221 4.350 0.003 0.000 0.191 134 E C 2.214 178.774 176.600 -0.067 0.000 0.982 134 E CA 0.749 57.120 56.400 -0.049 0.000 0.809 134 E CB -0.212 29.445 29.700 -0.072 0.000 0.756 134 E HN 0.629 nan 8.360 nan 0.000 0.459 135 R N 0.011 120.442 120.500 -0.115 0.000 2.081 135 R HA -0.058 4.284 4.340 0.003 0.000 0.235 135 R C 2.187 178.455 176.300 -0.053 0.000 1.131 135 R CA 1.283 57.310 56.100 -0.123 0.000 0.960 135 R CB -0.296 29.867 30.300 -0.228 0.000 0.856 135 R HN 0.057 nan 8.270 nan 0.000 0.436 136 A N 0.585 123.392 122.820 -0.022 0.000 2.235 136 A HA 0.036 4.357 4.320 0.003 0.000 0.208 136 A C 0.571 178.192 177.584 0.062 0.000 1.172 136 A CA 0.287 52.350 52.037 0.044 0.000 0.786 136 A CB 0.010 19.066 19.000 0.093 0.000 0.804 136 A HN 0.244 nan 8.150 nan 0.000 0.479 137 S N -1.477 114.239 115.700 0.028 0.000 3.614 137 S HA -0.152 4.319 4.470 0.003 0.000 0.360 137 S C -0.010 174.637 174.600 0.079 0.000 1.023 137 S CA 0.650 58.869 58.200 0.032 0.000 1.114 137 S CB -1.924 61.279 63.200 0.005 0.000 0.907 137 S HN 0.549 nan 8.310 nan 0.000 0.470 138 L N 0.557 121.849 121.223 0.115 0.000 2.313 138 L HA 0.256 4.598 4.340 0.003 0.000 0.282 138 L C 1.206 178.160 176.870 0.141 0.000 1.092 138 L CA -0.244 54.699 54.840 0.172 0.000 0.831 138 L CB 0.710 42.909 42.059 0.234 0.000 1.159 138 L HN 0.070 nan 8.230 nan 0.000 0.442 139 K N 1.870 122.341 120.400 0.118 0.000 2.323 139 K HA 0.139 4.460 4.320 0.003 0.000 0.197 139 K C 0.211 176.849 176.600 0.063 0.000 1.043 139 K CA 0.621 56.953 56.287 0.073 0.000 0.997 139 K CB 0.281 32.812 32.500 0.052 0.000 0.807 139 K HN 0.345 nan 8.250 nan 0.000 0.497 140 R N 1.624 122.183 120.500 0.099 0.000 2.666 140 R HA 0.175 4.517 4.340 0.003 0.000 0.275 140 R C -0.954 175.344 176.300 -0.004 0.000 1.266 140 R CA -0.181 55.947 56.100 0.046 0.000 1.401 140 R CB 0.092 30.430 30.300 0.063 0.000 1.145 140 R HN 0.156 nan 8.270 nan 0.000 0.581 141 N N 3.119 121.751 118.700 -0.115 0.000 2.457 141 N HA 0.192 4.933 4.740 0.003 0.000 0.250 141 N C -1.453 173.806 175.510 -0.418 0.000 0.982 141 N CA -1.773 51.038 53.050 -0.399 0.000 0.941 141 N CB 1.219 39.597 38.487 -0.181 0.000 1.120 141 N HN 0.163 nan 8.380 nan 0.000 0.505 142 P HA -0.026 nan 4.420 nan 0.000 0.233 142 P C -0.446 176.557 177.300 -0.495 0.000 1.167 142 P CA 0.476 63.288 63.100 -0.481 0.000 0.770 142 P CB 0.083 31.463 31.700 -0.534 0.000 0.837 143 F N 0.453 120.162 119.950 -0.400 0.000 2.399 143 F HA 0.177 4.704 4.527 -0.001 0.000 0.342 143 F C 1.670 177.336 175.800 -0.224 0.000 1.106 143 F CA -0.576 57.262 58.000 -0.270 0.000 1.196 143 F CB 0.056 38.933 39.000 -0.205 0.000 1.163 143 F HN -0.042 nan 8.300 nan 0.000 0.547 144 H N 5.882 124.842 119.070 -0.183 0.000 3.034 144 H HA 0.009 4.577 4.556 0.020 0.000 0.324 144 H C -1.646 173.626 175.328 -0.094 0.000 1.015 144 H CA -1.182 54.681 56.048 -0.308 0.000 1.429 144 H CB 1.347 30.750 29.762 -0.599 0.000 1.429 144 H HN 0.326 nan 8.280 nan 0.000 0.585 145 P HA -0.057 nan 4.420 nan 0.000 0.241 145 P C 0.406 177.966 177.300 0.434 0.000 1.191 145 P CA 0.838 64.029 63.100 0.151 0.000 0.771 145 P CB -0.031 31.703 31.700 0.057 0.000 0.929 146 F N -2.730 117.477 119.950 0.428 0.000 2.839 146 F HA 0.588 5.103 4.527 -0.021 0.000 0.355 146 F C 0.526 176.224 175.800 -0.170 0.000 0.904 146 F CA -0.738 57.340 58.000 0.129 0.000 1.098 146 F CB -0.686 38.393 39.000 0.131 0.000 0.982 146 F HN -0.215 nan 8.300 nan 0.000 0.600 147 A N 2.259 124.704 122.820 -0.625 0.000 2.401 147 A HA 0.625 4.946 4.320 0.003 0.000 0.259 147 A C 0.297 177.552 177.584 -0.549 0.000 1.103 147 A CA 0.629 52.241 52.037 -0.708 0.000 0.789 147 A CB -0.265 17.988 19.000 -1.245 0.000 1.035 147 A HN 0.541 nan 8.150 nan 0.000 0.491 148 T N -1.193 113.152 114.554 -0.348 0.000 2.887 148 T HA 0.677 5.029 4.350 0.003 0.000 0.292 148 T C -0.619 174.045 174.700 -0.060 0.000 1.087 148 T CA -0.551 61.383 62.100 -0.277 0.000 1.009 148 T CB 1.083 69.833 68.868 -0.197 0.000 1.203 148 T HN 0.353 nan 8.240 nan 0.000 0.518 149 F N 1.400 121.253 119.950 -0.161 0.000 2.293 149 F HA 0.282 4.781 4.527 -0.048 0.000 0.370 149 F C 0.324 176.061 175.800 -0.106 0.000 1.090 149 F CA -1.125 56.791 58.000 -0.140 0.000 1.133 149 F CB 0.897 39.749 39.000 -0.247 0.000 1.360 149 F HN 0.648 nan 8.300 nan 0.000 0.489 150 D N 2.469 122.939 120.400 0.117 0.000 2.338 150 D HA -0.002 4.640 4.640 0.003 0.000 0.255 150 D C 1.354 177.672 176.300 0.030 0.000 1.237 150 D CA -0.043 53.976 54.000 0.032 0.000 0.883 150 D CB 1.331 42.126 40.800 -0.009 0.000 1.087 150 D HN 0.552 nan 8.370 nan 0.000 0.485 151 T N 1.199 115.789 114.554 0.060 0.000 3.035 151 T HA -0.034 4.318 4.350 0.003 0.000 0.268 151 T C 1.753 176.483 174.700 0.050 0.000 1.109 151 T CA 0.678 62.867 62.100 0.148 0.000 1.119 151 T CB -0.076 68.978 68.868 0.309 0.000 0.900 151 T HN 0.315 nan 8.240 nan 0.000 0.503 152 A N 1.842 124.496 122.820 -0.276 0.000 1.873 152 A HA 0.408 4.730 4.320 0.003 0.000 0.215 152 A C 2.831 180.354 177.584 -0.101 0.000 1.186 152 A CA 1.571 53.404 52.037 -0.340 0.000 0.616 152 A CB -1.406 17.271 19.000 -0.538 0.000 0.823 152 A HN 0.706 nan 8.150 nan 0.000 0.442 153 A N -0.235 122.533 122.820 -0.086 0.000 1.902 153 A HA -0.019 4.303 4.320 0.003 0.000 0.217 153 A C 2.170 179.729 177.584 -0.043 0.000 1.181 153 A CA 1.466 53.472 52.037 -0.052 0.000 0.623 153 A CB -0.627 18.348 19.000 -0.043 0.000 0.818 153 A HN 0.464 nan 8.150 nan 0.000 0.443 154 L N -0.848 120.358 121.223 -0.028 0.000 2.083 154 L HA -0.183 4.158 4.340 0.003 0.000 0.209 154 L C 3.048 179.901 176.870 -0.027 0.000 1.083 154 L CA 1.050 55.867 54.840 -0.039 0.000 0.752 154 L CB -0.536 41.521 42.059 -0.003 0.000 0.899 154 L HN 0.442 nan 8.230 nan 0.000 0.433 155 A N 0.231 123.062 122.820 0.019 0.000 1.969 155 A HA -0.064 4.257 4.320 0.003 0.000 0.218 155 A C 2.391 179.975 177.584 0.001 0.000 1.169 155 A CA 1.461 53.515 52.037 0.027 0.000 0.635 155 A CB -1.027 18.024 19.000 0.086 0.000 0.810 155 A HN 0.435 nan 8.150 nan 0.000 0.445 156 G N 0.012 108.806 108.800 -0.010 0.000 2.418 156 G HA2 -0.131 3.830 3.960 0.003 0.000 0.217 156 G HA3 -0.131 3.830 3.960 0.003 0.000 0.217 156 G C 1.493 176.373 174.900 -0.033 0.000 1.158 156 G CA 1.224 46.313 45.100 -0.019 0.000 0.771 156 G HN 0.508 nan 8.290 nan 0.000 0.545 157 L N 1.198 122.389 121.223 -0.053 0.000 2.005 157 L HA 0.241 4.583 4.340 0.003 0.000 0.207 157 L C 2.955 179.782 176.870 -0.071 0.000 1.072 157 L CA 2.427 57.221 54.840 -0.077 0.000 0.744 157 L CB -0.690 41.295 42.059 -0.124 0.000 0.895 157 L HN 0.197 nan 8.230 nan 0.000 0.433 158 A N -1.307 121.472 122.820 -0.069 0.000 1.970 158 A HA 0.076 4.398 4.320 0.003 0.000 0.216 158 A C 1.966 179.540 177.584 -0.018 0.000 1.170 158 A CA 1.664 53.671 52.037 -0.051 0.000 0.645 158 A CB -0.367 18.601 19.000 -0.053 0.000 0.816 158 A HN 0.498 nan 8.150 nan 0.000 0.447 159 L N -2.444 118.770 121.223 -0.014 0.000 3.086 159 L HA 0.321 4.663 4.340 0.003 0.000 0.274 159 L C 1.372 178.238 176.870 -0.006 0.000 1.184 159 L CA 0.376 55.213 54.840 -0.005 0.000 1.002 159 L CB 0.518 42.575 42.059 -0.003 0.000 1.383 159 L HN 0.458 nan 8.230 nan 0.000 0.582 160 G N 0.535 109.329 108.800 -0.010 0.000 2.179 160 G HA2 -0.228 3.734 3.960 0.003 0.000 0.257 160 G HA3 -0.228 3.734 3.960 0.003 0.000 0.257 160 G C 0.061 174.958 174.900 -0.006 0.000 1.010 160 G CA 0.233 45.328 45.100 -0.008 0.000 0.736 160 G HN 0.327 nan 8.290 nan 0.000 0.513 161 Q N -1.169 118.630 119.800 -0.002 0.000 2.359 161 Q HA 0.622 4.964 4.340 0.003 0.000 0.274 161 Q C 0.816 176.830 176.000 0.022 0.000 1.074 161 Q CA 0.069 55.874 55.803 0.002 0.000 0.810 161 Q CB 1.665 30.398 28.738 -0.008 0.000 1.342 161 Q HN 0.543 nan 8.270 nan 0.000 0.427 162 T N -3.641 110.932 114.554 0.032 0.000 2.975 162 T HA 0.228 4.580 4.350 0.003 0.000 0.257 162 T C 0.723 175.520 174.700 0.162 0.000 1.003 162 T CA 0.053 62.190 62.100 0.061 0.000 0.932 162 T CB 0.345 69.219 68.868 0.009 0.000 1.087 162 T HN 0.215 nan 8.240 nan 0.000 0.512 163 V N 3.247 123.218 119.914 0.096 0.000 2.583 163 V HA 0.276 4.398 4.120 0.003 0.000 0.287 163 V C 1.597 177.661 176.094 -0.051 0.000 1.051 163 V CA -0.600 61.750 62.300 0.083 0.000 1.010 163 V CB 1.155 32.980 31.823 0.002 0.000 0.988 163 V HN 0.295 nan 8.190 nan 0.000 0.478 164 L N 5.201 126.287 121.223 -0.228 0.000 1.989 164 L HA -0.148 4.194 4.340 0.003 0.000 0.211 164 L C 2.633 179.122 176.870 -0.635 0.000 1.071 164 L CA 2.642 57.123 54.840 -0.598 0.000 0.749 164 L CB -0.618 41.028 42.059 -0.688 0.000 0.890 164 L HN 0.916 nan 8.230 nan 0.000 0.431 165 S N -0.836 114.394 115.700 -0.785 0.000 2.365 165 S HA -0.285 4.187 4.470 0.003 0.000 0.225 165 S C 2.006 176.219 174.600 -0.644 0.000 1.039 165 S CA 1.608 59.041 58.200 -1.278 0.000 1.033 165 S CB -0.751 62.016 63.200 -0.721 0.000 0.887 165 S HN 0.544 nan 8.310 nan 0.000 0.447 166 K N 1.765 121.964 120.400 -0.334 0.000 2.057 166 K HA 0.105 4.426 4.320 0.003 0.000 0.206 166 K C 2.662 179.177 176.600 -0.142 0.000 1.050 166 K CA 1.108 57.289 56.287 -0.177 0.000 0.935 166 K CB -0.601 31.841 32.500 -0.096 0.000 0.715 166 K HN 0.487 nan 8.250 nan 0.000 0.439 167 A N 1.329 124.065 122.820 -0.140 0.000 1.877 167 A HA -0.205 4.116 4.320 0.003 0.000 0.216 167 A C 2.476 180.013 177.584 -0.078 0.000 1.186 167 A CA 1.637 53.629 52.037 -0.076 0.000 0.620 167 A CB -1.122 17.862 19.000 -0.027 0.000 0.822 167 A HN 0.424 nan 8.150 nan 0.000 0.443 168 C N -0.874 118.346 119.300 -0.132 0.000 2.413 168 C HA -0.172 4.290 4.460 0.003 0.000 0.276 168 C C 2.938 177.920 174.990 -0.014 0.000 1.236 168 C CA 1.312 60.303 59.018 -0.045 0.000 1.735 168 C CB -1.537 26.218 27.740 0.025 0.000 2.031 168 C HN 0.684 nan 8.230 nan 0.000 0.474 169 Q N -0.143 119.626 119.800 -0.052 0.000 2.084 169 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 169 Q C 2.220 178.214 176.000 -0.010 0.000 0.978 169 Q CA 1.991 57.788 55.803 -0.009 0.000 0.844 169 Q CB -0.430 28.292 28.738 -0.026 0.000 0.898 169 Q HN 0.660 nan 8.270 nan 0.000 0.426 170 T N 0.826 115.365 114.554 -0.025 0.000 2.833 170 T HA -0.127 4.224 4.350 0.003 0.000 0.269 170 T C 1.713 176.410 174.700 -0.006 0.000 1.054 170 T CA 1.185 63.276 62.100 -0.014 0.000 1.135 170 T CB -0.167 68.691 68.868 -0.018 0.000 0.869 170 T HN 0.362 nan 8.240 nan 0.000 0.466 171 A N 0.310 123.126 122.820 -0.006 0.000 2.235 171 A HA 0.483 4.805 4.320 0.003 0.000 0.208 171 A C 1.922 179.506 177.584 -0.000 0.000 1.172 171 A CA 0.871 52.907 52.037 -0.001 0.000 0.786 171 A CB -0.756 18.245 19.000 0.001 0.000 0.804 171 A HN 0.742 nan 8.150 nan 0.000 0.479 172 G N -1.682 107.121 108.800 0.004 0.000 2.132 172 G HA2 -0.246 3.716 3.960 0.003 0.000 0.234 172 G HA3 -0.246 3.716 3.960 0.003 0.000 0.234 172 G C 0.101 175.010 174.900 0.015 0.000 0.989 172 G CA 0.407 45.511 45.100 0.006 0.000 0.676 172 G HN 0.417 nan 8.290 nan 0.000 0.522 173 M N 0.992 120.610 119.600 0.029 0.000 2.288 173 M HA 0.363 4.845 4.480 0.003 0.000 0.334 173 M C -0.021 176.326 176.300 0.078 0.000 1.150 173 M CA -0.707 54.620 55.300 0.046 0.000 1.118 173 M CB 0.554 33.189 32.600 0.059 0.000 1.501 173 M HN 0.027 nan 8.290 nan 0.000 0.462 174 D N 1.415 121.859 120.400 0.074 0.000 2.414 174 D HA 0.256 4.897 4.640 0.003 0.000 0.242 174 D C -1.357 175.054 176.300 0.186 0.000 1.129 174 D CA 0.631 54.689 54.000 0.097 0.000 0.885 174 D CB 0.792 41.625 40.800 0.054 0.000 1.198 174 D HN 0.314 nan 8.370 nan 0.000 0.437 175 F N 1.065 121.042 119.950 0.045 0.000 2.574 175 F HA 0.166 4.694 4.527 0.003 0.000 0.313 175 F C -1.184 174.662 175.800 0.077 0.000 1.130 175 F CA -0.909 57.142 58.000 0.085 0.000 0.936 175 F CB 1.995 41.018 39.000 0.038 0.000 1.219 175 F HN 0.013 nan 8.300 nan 0.000 0.445 176 D N 2.534 122.778 120.400 -0.259 0.000 2.454 176 D HA 0.208 4.850 4.640 0.003 0.000 0.247 176 D C 0.623 176.739 176.300 -0.306 0.000 1.129 176 D CA -0.160 53.711 54.000 -0.215 0.000 0.877 176 D CB 1.489 42.112 40.800 -0.294 0.000 1.082 176 D HN 0.453 nan 8.370 nan 0.000 0.537 177 S N 1.408 117.097 115.700 -0.018 0.000 2.440 177 S HA -0.199 4.273 4.470 0.003 0.000 0.240 177 S C 1.640 176.154 174.600 -0.142 0.000 1.014 177 S CA 1.202 59.407 58.200 0.008 0.000 0.980 177 S CB -0.400 62.856 63.200 0.092 0.000 0.775 177 S HN 0.491 nan 8.310 nan 0.000 0.499 178 T N 2.265 116.702 114.554 -0.196 0.000 2.867 178 T HA -0.044 4.308 4.350 0.003 0.000 0.268 178 T C 1.728 176.240 174.700 -0.313 0.000 1.057 178 T CA 1.353 63.330 62.100 -0.206 0.000 1.136 178 T CB -0.230 68.532 68.868 -0.177 0.000 0.874 178 T HN 0.613 nan 8.240 nan 0.000 0.466 179 Q N 0.249 119.715 119.800 -0.557 0.000 2.384 179 Q HA 0.439 4.781 4.340 0.003 0.000 0.207 179 Q C 1.014 176.612 176.000 -0.670 0.000 0.904 179 Q CA -0.319 55.028 55.803 -0.761 0.000 0.933 179 Q CB 0.244 28.178 28.738 -1.340 0.000 1.077 179 Q HN 0.448 nan 8.270 nan 0.000 0.522 180 A N 0.957 123.451 122.820 -0.544 0.000 2.492 180 A HA -0.035 4.287 4.320 0.003 0.000 0.236 180 A C -0.127 177.246 177.584 -0.351 0.000 1.078 180 A CA 0.266 52.076 52.037 -0.379 0.000 0.773 180 A CB -0.124 18.568 19.000 -0.513 0.000 1.023 180 A HN 0.587 nan 8.150 nan 0.000 0.504 181 H N -1.487 117.644 119.070 0.102 0.000 3.109 181 H HA -0.139 4.417 4.556 -0.000 0.000 0.245 181 H C 0.311 175.672 175.328 0.056 0.000 1.187 181 H CA 1.036 57.126 56.048 0.071 0.000 1.136 181 H CB -1.953 27.697 29.762 -0.185 0.000 1.243 181 H HN 0.928 nan 8.280 nan 0.000 0.328 182 S N -0.489 115.284 115.700 0.120 0.000 2.472 182 S HA 0.719 5.191 4.470 0.003 0.000 0.303 182 S C 1.340 176.014 174.600 0.125 0.000 1.099 182 S CA 0.110 58.374 58.200 0.106 0.000 1.077 182 S CB 2.028 65.252 63.200 0.040 0.000 1.031 182 S HN 0.391 nan 8.310 nan 0.000 0.487 183 A N 4.515 127.411 122.820 0.127 0.000 1.865 183 A HA -0.042 4.280 4.320 0.003 0.000 0.217 183 A C 1.998 179.620 177.584 0.063 0.000 1.191 183 A CA 1.710 53.821 52.037 0.123 0.000 0.623 183 A CB -1.106 17.999 19.000 0.175 0.000 0.826 183 A HN 0.866 nan 8.150 nan 0.000 0.444 184 L N -1.656 119.548 121.223 -0.032 0.000 1.989 184 L HA -0.178 4.164 4.340 0.003 0.000 0.211 184 L C 2.341 179.191 176.870 -0.034 0.000 1.071 184 L CA 2.517 57.289 54.840 -0.113 0.000 0.749 184 L CB -1.270 40.600 42.059 -0.316 0.000 0.890 184 L HN 0.556 nan 8.230 nan 0.000 0.431 185 Y N 0.303 120.532 120.300 -0.118 0.000 2.145 185 Y HA -0.255 4.298 4.550 0.004 0.000 0.286 185 Y C 2.336 178.177 175.900 -0.099 0.000 1.145 185 Y CA 2.122 60.144 58.100 -0.130 0.000 1.148 185 Y CB -0.279 38.076 38.460 -0.175 0.000 0.981 185 Y HN 0.323 nan 8.280 nan 0.000 0.507 186 D N -0.897 119.499 120.400 -0.007 0.000 2.117 186 D HA -0.148 4.494 4.640 0.003 0.000 0.197 186 D C 2.147 178.413 176.300 -0.057 0.000 0.987 186 D CA 1.973 55.957 54.000 -0.027 0.000 0.829 186 D CB -0.506 40.358 40.800 0.107 0.000 0.961 186 D HN 0.376 nan 8.370 nan 0.000 0.460 187 T N 0.848 115.387 114.554 -0.024 0.000 2.684 187 T HA -0.168 4.184 4.350 0.003 0.000 0.267 187 T C 1.720 176.387 174.700 -0.055 0.000 1.036 187 T CA 1.105 63.199 62.100 -0.010 0.000 1.148 187 T CB -0.078 68.799 68.868 0.016 0.000 0.863 187 T HN 0.161 nan 8.240 nan 0.000 0.436 188 E N 1.091 121.218 120.200 -0.121 0.000 2.077 188 E HA -0.148 4.204 4.350 0.003 0.000 0.193 188 E C 2.458 178.956 176.600 -0.169 0.000 0.989 188 E CA 0.857 57.173 56.400 -0.140 0.000 0.800 188 E CB -0.019 29.576 29.700 -0.174 0.000 0.746 188 E HN 0.219 nan 8.360 nan 0.000 0.452 189 R N -0.123 120.200 120.500 -0.296 0.000 2.096 189 R HA -0.052 4.290 4.340 0.003 0.000 0.235 189 R C 2.355 178.631 176.300 -0.039 0.000 1.127 189 R CA 1.393 57.371 56.100 -0.202 0.000 0.968 189 R CB -1.051 29.089 30.300 -0.268 0.000 0.861 189 R HN 0.211 nan 8.270 nan 0.000 0.440 190 T N 1.140 115.681 114.554 -0.022 0.000 2.821 190 T HA -0.042 4.310 4.350 0.003 0.000 0.267 190 T C 1.911 176.663 174.700 0.087 0.000 1.046 190 T CA 1.318 63.445 62.100 0.045 0.000 1.139 190 T CB -0.157 68.746 68.868 0.057 0.000 0.871 190 T HN 0.339 nan 8.240 nan 0.000 0.454 191 A N 1.076 123.929 122.820 0.054 0.000 1.877 191 A HA -0.060 4.261 4.320 0.003 0.000 0.216 191 A C 2.564 180.228 177.584 0.133 0.000 1.186 191 A CA 1.415 53.508 52.037 0.094 0.000 0.620 191 A CB -1.028 18.001 19.000 0.048 0.000 0.822 191 A HN 0.353 nan 8.150 nan 0.000 0.443 192 V N -0.286 119.667 119.914 0.066 0.000 2.358 192 V HA -0.214 3.907 4.120 0.003 0.000 0.246 192 V C 2.482 178.617 176.094 0.068 0.000 1.047 192 V CA 1.847 64.178 62.300 0.053 0.000 1.035 192 V CB -0.814 31.013 31.823 0.007 0.000 0.658 192 V HN 0.589 nan 8.190 nan 0.000 0.452 193 L N -0.184 121.087 121.223 0.080 0.000 2.012 193 L HA -0.188 4.154 4.340 0.003 0.000 0.210 193 L C 2.199 179.138 176.870 0.115 0.000 1.073 193 L CA 2.181 57.070 54.840 0.083 0.000 0.748 193 L CB -0.862 41.247 42.059 0.084 0.000 0.891 193 L HN 0.336 nan 8.230 nan 0.000 0.431 194 F N -0.264 119.704 119.950 0.029 0.000 2.095 194 F HA -0.284 4.239 4.527 -0.006 0.000 0.298 194 F C 2.510 178.338 175.800 0.047 0.000 1.104 194 F CA 1.977 59.995 58.000 0.030 0.000 1.232 194 F CB -0.842 38.178 39.000 0.033 0.000 0.987 194 F HN 0.211 nan 8.300 nan 0.000 0.475 195 C N 0.295 119.644 119.300 0.082 0.000 2.413 195 C HA -0.176 4.286 4.460 0.003 0.000 0.276 195 C C 2.704 177.671 174.990 -0.038 0.000 1.248 195 C CA 1.419 60.443 59.018 0.011 0.000 1.742 195 C CB -1.163 26.640 27.740 0.106 0.000 2.017 195 C HN 0.614 nan 8.230 nan 0.000 0.481 196 E N 1.369 121.557 120.200 -0.021 0.000 2.077 196 E HA -0.143 4.209 4.350 0.003 0.000 0.193 196 E C 1.756 178.335 176.600 -0.035 0.000 0.989 196 E CA 1.496 57.880 56.400 -0.027 0.000 0.800 196 E CB -0.499 29.192 29.700 -0.015 0.000 0.746 196 E HN 0.633 nan 8.360 nan 0.000 0.452 197 I N -0.340 120.184 120.570 -0.076 0.000 2.179 197 I HA -0.241 3.930 4.170 0.003 0.000 0.242 197 I C 2.279 178.342 176.117 -0.091 0.000 1.088 197 I CA 0.871 62.118 61.300 -0.088 0.000 1.357 197 I CB -0.261 37.664 38.000 -0.126 0.000 1.051 197 I HN 0.033 nan 8.210 nan 0.000 0.409 198 V N 1.207 120.987 119.914 -0.224 0.000 2.261 198 V HA -0.300 3.821 4.120 0.003 0.000 0.246 198 V C 1.953 178.098 176.094 0.085 0.000 1.047 198 V CA 2.462 64.684 62.300 -0.131 0.000 1.015 198 V CB -1.033 30.632 31.823 -0.265 0.000 0.642 198 V HN 0.477 nan 8.190 nan 0.000 0.446 199 N N -0.315 118.449 118.700 0.107 0.000 2.166 199 N HA -0.204 4.538 4.740 0.003 0.000 0.186 199 N C 2.053 177.707 175.510 0.239 0.000 1.019 199 N CA 1.104 54.314 53.050 0.266 0.000 0.856 199 N CB -0.209 38.373 38.487 0.159 0.000 0.993 199 N HN 0.381 nan 8.380 nan 0.000 0.426 200 R N 0.524 121.108 120.500 0.139 0.000 2.073 200 R HA -0.158 4.183 4.340 0.003 0.000 0.234 200 R C 2.101 178.559 176.300 0.264 0.000 1.134 200 R CA 1.242 57.432 56.100 0.150 0.000 0.952 200 R CB -0.318 30.045 30.300 0.105 0.000 0.850 200 R HN 0.462 nan 8.270 nan 0.000 0.433 201 W N 1.809 123.136 121.300 0.045 0.000 2.321 201 W HA -0.292 4.379 4.660 0.019 0.000 0.306 201 W C 1.961 178.556 176.519 0.127 0.000 1.217 201 W CA 1.568 58.951 57.345 0.063 0.000 1.257 201 W CB -0.042 29.436 29.460 0.029 0.000 1.145 201 W HN 0.159 nan 8.180 nan 0.000 0.509 202 K N 0.544 121.055 120.400 0.184 0.000 2.002 202 K HA -0.208 4.114 4.320 0.003 0.000 0.209 202 K C 2.211 178.869 176.600 0.096 0.000 1.048 202 K CA 1.530 57.880 56.287 0.104 0.000 0.930 202 K CB -0.381 32.248 32.500 0.216 0.000 0.714 202 K HN 0.042 nan 8.250 nan 0.000 0.438 203 R N 0.419 121.070 120.500 0.252 0.000 2.119 203 R HA -0.159 4.183 4.340 0.003 0.000 0.246 203 R C 2.243 178.578 176.300 0.058 0.000 1.146 203 R CA 1.652 57.877 56.100 0.208 0.000 0.962 203 R CB -0.442 29.947 30.300 0.149 0.000 0.863 203 R HN 0.283 nan 8.270 nan 0.000 0.442 204 L N -0.546 120.673 121.223 -0.006 0.000 2.552 204 L HA 0.100 4.442 4.340 0.003 0.000 0.227 204 L C 1.135 177.891 176.870 -0.190 0.000 1.146 204 L CA 0.532 55.331 54.840 -0.068 0.000 0.858 204 L CB 0.072 42.116 42.059 -0.024 0.000 0.969 204 L HN 0.503 nan 8.230 nan 0.000 0.451 205 G N -0.385 108.264 108.800 -0.251 0.000 2.132 205 G HA2 -0.237 3.724 3.960 0.003 0.000 0.228 205 G HA3 -0.237 3.724 3.960 0.003 0.000 0.228 205 G C 0.815 175.408 174.900 -0.512 0.000 1.000 205 G CA 0.092 45.015 45.100 -0.294 0.000 0.693 205 G HN 0.443 nan 8.290 nan 0.000 0.515 206 G N -1.199 107.002 108.800 -0.999 0.000 2.511 206 G HA2 0.241 4.202 3.960 0.003 0.000 0.217 206 G HA3 0.241 4.202 3.960 0.003 0.000 0.217 206 G C 0.630 175.058 174.900 -0.786 0.000 1.133 206 G CA 0.887 44.966 45.100 -1.701 0.000 0.792 206 G HN 0.671 nan 8.290 nan 0.000 0.539 207 W N 0.672 121.547 121.300 -0.707 0.000 3.022 207 W HA 0.456 5.122 4.660 0.011 0.000 0.335 207 W C -2.698 173.673 176.519 -0.246 0.000 1.133 207 W CA -2.134 55.024 57.345 -0.312 0.000 1.219 207 W CB 1.960 31.324 29.460 -0.159 0.000 1.409 207 W HN -0.112 nan 8.180 nan 0.000 0.507 208 P HA 0.046 nan 4.420 nan 0.000 0.272 208 P C 1.165 177.987 177.300 -0.796 0.000 1.254 208 P CA 0.083 62.287 63.100 -1.494 0.000 0.795 208 P CB 0.926 32.037 31.700 -0.980 0.000 1.022 209 L N -0.055 120.719 121.223 -0.749 0.000 2.201 209 L HA -0.135 4.206 4.340 0.003 0.000 0.212 209 L C 2.089 178.802 176.870 -0.261 0.000 1.105 209 L CA 1.890 56.522 54.840 -0.346 0.000 0.775 209 L CB -0.947 40.971 42.059 -0.235 0.000 0.913 209 L HN 0.431 nan 8.230 nan 0.000 0.440 210 S N -0.273 115.248 115.700 -0.297 0.000 2.522 210 S HA 0.054 4.525 4.470 0.003 0.000 0.227 210 S C 2.083 176.566 174.600 -0.194 0.000 0.986 210 S CA 0.432 58.507 58.200 -0.209 0.000 0.929 210 S CB 0.027 63.109 63.200 -0.197 0.000 0.769 210 S HN 0.309 nan 8.310 nan 0.000 0.529 211 A N 2.502 125.178 122.820 -0.241 0.000 1.883 211 A HA 0.374 4.696 4.320 0.003 0.000 0.217 211 A C 1.726 179.216 177.584 -0.156 0.000 1.186 211 A CA 1.147 53.062 52.037 -0.203 0.000 0.624 211 A CB -1.530 17.326 19.000 -0.240 0.000 0.822 211 A HN 0.924 nan 8.150 nan 0.000 0.444 212 A N 0.000 122.725 122.820 -0.158 0.000 2.254 212 A HA 0.000 4.322 4.320 0.003 0.000 0.244 212 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 212 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486