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 2zfr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.017 38.000 0.028 0.000 1.214 17 V N 5.128 125.077 119.914 0.058 0.000 2.547 17 V HA 0.685 4.776 4.120 -0.048 0.000 0.299 17 V C 0.727 176.854 176.094 0.054 0.000 1.040 17 V CA 0.121 62.451 62.300 0.050 0.000 0.913 17 V CB 1.751 33.602 31.823 0.046 0.000 0.992 17 V HN 0.842 nan 8.190 nan 0.000 0.449 18 E N 2.388 122.613 120.200 0.043 0.000 2.637 18 E HA -0.160 4.161 4.350 -0.048 0.000 0.265 18 E C 0.425 177.052 176.600 0.045 0.000 1.073 18 E CA 1.094 57.518 56.400 0.039 0.000 0.778 18 E CB -1.492 28.233 29.700 0.042 0.000 1.362 18 E HN 1.263 nan 8.360 nan 0.000 0.413 19 G N -0.654 108.169 108.800 0.039 0.000 2.568 19 G HA2 0.610 4.541 3.960 -0.048 0.000 0.293 19 G HA3 0.610 4.541 3.960 -0.048 0.000 0.293 19 G C -0.229 174.681 174.900 0.018 0.000 1.347 19 G CA 0.012 45.130 45.100 0.032 0.000 1.039 19 G HN 0.080 nan 8.290 nan 0.000 0.523 20 S N -0.927 114.777 115.700 0.008 0.000 2.599 20 S HA 0.432 4.873 4.470 -0.048 0.000 0.287 20 S C -1.271 173.325 174.600 -0.006 0.000 1.105 20 S CA -0.576 57.627 58.200 0.005 0.000 0.899 20 S CB 1.744 64.950 63.200 0.010 0.000 1.100 20 S HN 0.514 nan 8.310 nan 0.000 0.482 21 D N 2.284 122.686 120.400 0.003 0.000 2.488 21 D HA 0.365 4.976 4.640 -0.048 0.000 0.238 21 D C 0.338 176.652 176.300 0.024 0.000 1.138 21 D CA 0.312 54.318 54.000 0.009 0.000 0.873 21 D CB 0.515 41.338 40.800 0.039 0.000 1.183 21 D HN 0.626 nan 8.370 nan 0.000 0.458 22 A N 3.029 125.866 122.820 0.028 0.000 2.466 22 A HA 0.094 4.385 4.320 -0.048 0.000 0.238 22 A C 0.559 178.190 177.584 0.079 0.000 1.074 22 A CA -0.156 51.899 52.037 0.029 0.000 0.774 22 A CB 0.191 19.191 19.000 -0.000 0.000 1.015 22 A HN 0.556 nan 8.150 nan 0.000 0.498 23 E N 0.585 120.774 120.200 -0.018 0.000 2.374 23 E HA 0.230 4.551 4.350 -0.048 0.000 0.260 23 E C -0.235 176.277 176.600 -0.146 0.000 1.101 23 E CA -0.649 55.712 56.400 -0.065 0.000 0.907 23 E CB 0.538 30.196 29.700 -0.070 0.000 1.014 23 E HN 0.458 nan 8.360 nan 0.000 0.427 24 I N 1.935 122.375 120.570 -0.216 0.000 2.683 24 I HA -0.031 4.110 4.170 -0.048 0.000 0.286 24 I C 1.506 177.543 176.117 -0.133 0.000 1.175 24 I CA 0.978 62.130 61.300 -0.246 0.000 1.429 24 I CB -0.525 37.364 38.000 -0.184 0.000 1.371 24 I HN 0.920 nan 8.210 nan 0.000 0.569 25 G N 5.552 114.292 108.800 -0.100 0.000 2.168 25 G HA2 -0.351 3.580 3.960 -0.048 0.000 0.257 25 G HA3 -0.351 3.580 3.960 -0.048 0.000 0.257 25 G C 0.973 175.694 174.900 -0.298 0.000 0.997 25 G CA 0.676 45.680 45.100 -0.161 0.000 0.708 25 G HN 0.657 nan 8.290 nan 0.000 0.520 26 M N -0.125 119.296 119.600 -0.298 0.000 2.419 26 M HA 0.183 4.634 4.480 -0.048 0.000 0.264 26 M C 0.735 176.651 176.300 -0.640 0.000 1.082 26 M CA 1.740 56.816 55.300 -0.373 0.000 1.119 26 M CB 0.278 32.728 32.600 -0.249 0.000 1.398 26 M HN 0.157 nan 8.290 nan 0.000 0.453 27 S N 1.075 116.356 115.700 -0.698 0.000 2.235 27 S HA 0.296 4.737 4.470 -0.048 0.000 0.152 27 S C -2.094 171.855 174.600 -1.086 0.000 1.649 27 S CA -0.954 56.586 58.200 -1.101 0.000 1.277 27 S CB 0.911 63.739 63.200 -0.619 0.000 1.299 27 S HN 0.290 nan 8.310 nan 0.000 0.388 28 P HA 0.012 nan 4.420 nan 0.000 0.237 28 P C 0.587 177.701 177.300 -0.311 0.000 1.178 28 P CA 0.394 63.163 63.100 -0.551 0.000 0.766 28 P CB -0.283 31.163 31.700 -0.423 0.000 0.876 29 W N -0.743 120.533 121.300 -0.041 0.000 3.197 29 W HA 0.379 5.015 4.660 -0.040 0.000 0.274 29 W C 0.627 177.163 176.519 0.028 0.000 1.297 29 W CA -0.591 56.744 57.345 -0.017 0.000 1.662 29 W CB -1.427 28.016 29.460 -0.029 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.200 122.012 119.800 0.020 0.000 2.311 30 Q HA 0.312 4.623 4.340 -0.048 0.000 0.272 30 Q C -0.756 175.381 176.000 0.228 0.000 1.012 30 Q CA 0.193 56.062 55.803 0.110 0.000 0.891 30 Q CB 0.970 29.651 28.738 -0.095 0.000 1.201 30 Q HN 0.108 nan 8.270 nan 0.000 0.391 31 V N 5.674 125.764 119.914 0.292 0.000 2.628 31 V HA 0.449 4.540 4.120 -0.048 0.000 0.306 31 V C -0.357 175.991 176.094 0.422 0.000 1.045 31 V CA -0.871 61.614 62.300 0.308 0.000 0.905 31 V CB 1.839 33.804 31.823 0.236 0.000 0.997 31 V HN 0.954 nan 8.190 nan 0.000 0.436 32 M N 4.757 124.546 119.600 0.315 0.000 2.205 32 M HA 0.563 5.014 4.480 -0.048 0.000 0.344 32 M C -1.656 174.739 176.300 0.160 0.000 1.085 32 M CA -0.801 54.619 55.300 0.201 0.000 1.001 32 M CB 1.302 33.762 32.600 -0.233 0.000 1.626 32 M HN 0.555 nan 8.290 nan 0.000 0.442 33 L N 6.199 127.529 121.223 0.179 0.000 2.276 33 L HA 0.501 4.812 4.340 -0.048 0.000 0.286 33 L C -1.809 175.169 176.870 0.179 0.000 1.061 33 L CA 0.301 55.233 54.840 0.153 0.000 0.807 33 L CB 0.766 42.893 42.059 0.113 0.000 1.177 33 L HN 0.703 nan 8.230 nan 0.000 0.429 34 F N 4.956 124.902 119.950 -0.008 0.000 2.518 34 F HA 0.538 5.047 4.527 -0.031 0.000 0.323 34 F C 0.366 176.153 175.800 -0.022 0.000 1.129 34 F CA -0.701 57.281 58.000 -0.029 0.000 0.920 34 F CB 1.161 40.133 39.000 -0.048 0.000 1.160 34 F HN 0.546 nan 8.300 nan 0.000 0.440 35 R N 1.916 122.071 120.500 -0.574 0.000 2.611 35 R HA 0.351 4.662 4.340 -0.048 0.000 0.243 35 R C -0.283 175.750 176.300 -0.446 0.000 1.260 35 R CA -0.498 55.362 56.100 -0.399 0.000 1.095 35 R CB 0.841 30.939 30.300 -0.336 0.000 1.259 35 R HN 0.652 nan 8.270 nan 0.000 0.575 36 S N 1.646 117.287 115.700 -0.100 0.000 2.498 36 S HA 0.143 4.585 4.470 -0.048 0.000 0.281 36 S C -2.015 172.529 174.600 -0.094 0.000 1.265 36 S CA -1.200 56.950 58.200 -0.083 0.000 1.071 36 S CB 0.442 63.613 63.200 -0.048 0.000 0.894 36 S HN 0.313 nan 8.310 nan 0.000 0.491 37 P HA 0.095 nan 4.420 nan 0.000 0.276 37 P C -0.854 176.338 177.300 -0.181 0.000 1.235 37 P CA -0.387 62.653 63.100 -0.100 0.000 0.772 37 P CB 0.393 32.047 31.700 -0.077 0.000 0.871 38 Q N 2.581 122.284 119.800 -0.163 0.000 2.586 38 Q HA -0.064 4.247 4.340 -0.048 0.000 0.312 38 Q C 0.448 176.203 176.000 -0.407 0.000 1.165 38 Q CA 1.100 56.729 55.803 -0.291 0.000 1.065 38 Q CB -0.239 28.568 28.738 0.116 0.000 1.054 38 Q HN 0.560 nan 8.270 nan 0.000 0.408 39 E N 1.631 121.341 120.200 -0.817 0.000 2.413 39 E HA 0.442 4.763 4.350 -0.048 0.000 0.277 39 E C -1.179 175.141 176.600 -0.466 0.000 0.958 39 E CA -1.049 55.091 56.400 -0.434 0.000 0.779 39 E CB 0.966 30.536 29.700 -0.218 0.000 1.278 39 E HN 0.368 nan 8.360 nan 0.000 0.456 40 L N 2.155 123.331 121.223 -0.078 0.000 2.485 40 L HA 0.118 4.429 4.340 -0.048 0.000 0.275 40 L C -0.193 176.659 176.870 -0.031 0.000 1.207 40 L CA -0.046 54.810 54.840 0.028 0.000 0.855 40 L CB 0.339 42.443 42.059 0.074 0.000 1.114 40 L HN 0.765 nan 8.230 nan 0.000 0.485 41 L N 3.988 125.212 121.223 0.003 0.000 2.445 41 L HA 0.252 4.563 4.340 -0.048 0.000 0.207 41 L C 0.269 177.175 176.870 0.060 0.000 1.053 41 L CA 0.071 54.912 54.840 0.003 0.000 0.841 41 L CB 0.638 42.682 42.059 -0.026 0.000 1.074 41 L HN 0.651 nan 8.230 nan 0.000 0.479 42 c N -1.906 116.754 118.600 0.101 0.000 3.259 42 c HA 0.574 5.116 4.570 -0.048 0.000 0.344 42 c C 0.207 174.416 174.090 0.198 0.000 1.401 42 c CA -1.004 55.399 56.329 0.123 0.000 1.219 42 c CB 1.025 43.568 42.510 0.056 0.000 1.521 42 c HN 0.417 nan 8.230 nan 0.000 0.455 43 G N 0.173 109.099 108.800 0.210 0.000 2.522 43 G HA2 0.905 4.836 3.960 -0.048 0.000 0.304 43 G HA3 0.905 4.836 3.960 -0.048 0.000 0.304 43 G C -0.574 174.446 174.900 0.201 0.000 1.210 43 G CA 0.446 45.701 45.100 0.258 0.000 0.960 43 G HN 1.794 nan 8.290 nan 0.000 0.497 44 A N -1.026 121.928 122.820 0.224 0.000 2.456 44 A HA 0.824 5.116 4.320 -0.048 0.000 0.294 44 A C -0.502 177.219 177.584 0.229 0.000 1.057 44 A CA 0.205 52.365 52.037 0.205 0.000 0.623 44 A CB 0.841 19.954 19.000 0.189 0.000 1.338 44 A HN 2.268 nan 8.150 nan 0.000 0.464 45 S N -0.732 115.103 115.700 0.224 0.000 2.537 45 S HA 0.643 5.084 4.470 -0.048 0.000 0.270 45 S C -1.408 173.330 174.600 0.230 0.000 1.142 45 S CA -0.548 57.800 58.200 0.247 0.000 0.870 45 S CB 1.342 64.682 63.200 0.233 0.000 1.112 45 S HN 1.965 nan 8.310 nan 0.000 0.466 46 L N 3.418 124.789 121.223 0.248 0.000 2.281 46 L HA 0.571 4.882 4.340 -0.048 0.000 0.285 46 L C 0.569 177.542 176.870 0.172 0.000 1.074 46 L CA -0.292 54.677 54.840 0.214 0.000 0.817 46 L CB 0.477 42.651 42.059 0.193 0.000 1.168 46 L HN 0.862 nan 8.230 nan 0.000 0.434 47 I N 0.869 121.549 120.570 0.183 0.000 4.181 47 I HA 0.409 4.550 4.170 -0.048 0.000 0.331 47 I C 0.307 176.517 176.117 0.154 0.000 1.312 47 I CA 0.232 61.610 61.300 0.130 0.000 1.146 47 I CB 0.116 38.188 38.000 0.120 0.000 1.074 47 I HN 0.574 nan 8.210 nan 0.000 0.402 48 S N 0.328 116.177 115.700 0.247 0.000 2.757 48 S HA 0.240 4.681 4.470 -0.048 0.000 0.285 48 S C -0.140 174.698 174.600 0.397 0.000 1.196 48 S CA -0.004 58.383 58.200 0.312 0.000 0.856 48 S CB 0.899 64.297 63.200 0.329 0.000 1.212 48 S HN 0.234 nan 8.310 nan 0.000 0.516 49 D N -0.369 120.251 120.400 0.367 0.000 2.348 49 D HA 0.040 4.651 4.640 -0.048 0.000 0.216 49 D C 1.074 177.450 176.300 0.128 0.000 0.970 49 D CA 0.564 54.705 54.000 0.234 0.000 0.889 49 D CB -0.100 40.621 40.800 -0.131 0.000 0.912 49 D HN 0.501 nan 8.370 nan 0.000 0.524 50 R N -1.871 118.694 120.500 0.109 0.000 2.549 50 R HA 0.268 4.579 4.340 -0.048 0.000 0.361 50 R C -1.198 174.942 176.300 -0.267 0.000 0.969 50 R CA -0.450 55.590 56.100 -0.099 0.000 1.158 50 R CB 0.434 30.604 30.300 -0.216 0.000 1.456 50 R HN 0.005 nan 8.270 nan 0.000 0.540 51 W N -0.105 121.255 121.300 0.101 0.000 2.739 51 W HA 0.530 5.161 4.660 -0.048 0.000 0.331 51 W C -0.950 175.634 176.519 0.107 0.000 1.049 51 W CA -0.749 56.651 57.345 0.092 0.000 1.234 51 W CB 1.954 31.450 29.460 0.060 0.000 1.404 51 W HN -0.357 nan 8.180 nan 0.000 0.477 52 V N 4.640 124.770 119.914 0.359 0.000 2.604 52 V HA 0.458 4.549 4.120 -0.048 0.000 0.305 52 V C -0.885 175.381 176.094 0.286 0.000 1.043 52 V CA -1.066 61.397 62.300 0.272 0.000 0.888 52 V CB 1.674 33.617 31.823 0.201 0.000 0.995 52 V HN 0.360 nan 8.190 nan 0.000 0.429 53 L N 4.267 125.637 121.223 0.245 0.000 2.309 53 L HA 0.880 5.191 4.340 -0.048 0.000 0.282 53 L C -0.022 176.972 176.870 0.206 0.000 1.036 53 L CA 0.967 55.948 54.840 0.235 0.000 0.806 53 L CB 1.861 44.048 42.059 0.212 0.000 1.220 53 L HN 0.857 nan 8.230 nan 0.000 0.429 54 T N 2.736 117.405 114.554 0.192 0.000 2.647 54 T HA 0.816 5.137 4.350 -0.048 0.000 0.295 54 T C -1.319 173.436 174.700 0.092 0.000 1.126 54 T CA -0.042 62.139 62.100 0.134 0.000 1.040 54 T CB 1.085 70.015 68.868 0.103 0.000 1.472 54 T HN 0.880 nan 8.240 nan 0.000 0.500 55 A N 0.426 123.245 122.820 -0.002 0.000 2.304 55 A HA 0.737 5.028 4.320 -0.048 0.000 0.301 55 A C 1.440 178.913 177.584 -0.184 0.000 1.132 55 A CA 0.245 52.236 52.037 -0.075 0.000 0.819 55 A CB 0.366 19.282 19.000 -0.141 0.000 1.094 55 A HN 1.174 nan 8.150 nan 0.000 0.492 56 A N 0.944 123.605 122.820 -0.265 0.000 1.972 56 A HA -0.142 4.149 4.320 -0.048 0.000 0.219 56 A C 1.798 179.172 177.584 -0.350 0.000 1.169 56 A CA 1.763 53.516 52.037 -0.474 0.000 0.635 56 A CB -1.004 17.293 19.000 -1.171 0.000 0.810 56 A HN 1.085 nan 8.150 nan 0.000 0.446 57 H N -1.697 117.260 119.070 -0.189 0.000 2.491 57 H HA -0.096 4.432 4.556 -0.048 0.000 0.290 57 H C 1.872 177.222 175.328 0.036 0.000 1.050 57 H CA 1.416 57.497 56.048 0.054 0.000 1.309 57 H CB -0.821 29.038 29.762 0.163 0.000 1.392 57 H HN 0.408 nan 8.280 nan 0.000 0.554 58 c N 1.265 119.642 118.600 -0.372 0.000 2.419 58 c HA 0.095 4.636 4.570 -0.048 0.000 0.281 58 c C 1.518 175.568 174.090 -0.066 0.000 1.336 58 c CA 0.189 56.398 56.329 -0.200 0.000 1.770 58 c CB -0.874 41.517 42.510 -0.199 0.000 1.929 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N -0.901 120.287 121.223 -0.059 0.000 2.313 59 L HA 0.424 4.735 4.340 -0.048 0.000 0.268 59 L C 0.321 177.180 176.870 -0.018 0.000 1.010 59 L CA -0.086 54.736 54.840 -0.031 0.000 0.814 59 L CB 1.198 43.242 42.059 -0.024 0.000 1.304 59 L HN -0.119 nan 8.230 nan 0.000 0.441 60 T N -1.067 113.466 114.554 -0.035 0.000 2.902 60 T HA 0.153 4.474 4.350 -0.048 0.000 0.280 60 T C 0.874 175.553 174.700 -0.035 0.000 0.992 60 T CA -0.311 61.766 62.100 -0.037 0.000 1.015 60 T CB 1.218 70.064 68.868 -0.037 0.000 1.044 60 T HN 0.659 nan 8.240 nan 0.000 0.520 61 E N 1.667 121.842 120.200 -0.042 0.000 2.086 61 E HA -0.192 4.129 4.350 -0.048 0.000 0.205 61 E C 2.444 179.029 176.600 -0.026 0.000 1.027 61 E CA 2.465 58.842 56.400 -0.038 0.000 0.830 61 E CB -0.738 28.930 29.700 -0.054 0.000 0.751 61 E HN 0.792 nan 8.360 nan 0.000 0.456 62 N N 1.068 119.751 118.700 -0.028 0.000 2.519 62 N HA -0.137 4.574 4.740 -0.048 0.000 0.186 62 N C 1.041 176.540 175.510 -0.019 0.000 1.062 62 N CA 1.505 54.542 53.050 -0.022 0.000 0.910 62 N CB -0.578 37.895 38.487 -0.024 0.000 0.958 62 N HN 0.121 nan 8.380 nan 0.000 0.445 63 D N -0.714 119.672 120.400 -0.023 0.000 2.349 63 D HA 0.192 4.804 4.640 -0.048 0.000 0.215 63 D C 0.156 176.442 176.300 -0.025 0.000 1.016 63 D CA 0.264 54.247 54.000 -0.029 0.000 0.870 63 D CB 0.441 41.219 40.800 -0.037 0.000 0.917 63 D HN 0.530 nan 8.370 nan 0.000 0.524 64 L N 0.154 121.373 121.223 -0.006 0.000 2.354 64 L HA 0.528 4.839 4.340 -0.048 0.000 0.264 64 L C -0.587 176.312 176.870 0.050 0.000 1.008 64 L CA -0.898 53.952 54.840 0.017 0.000 0.819 64 L CB 2.393 44.463 42.059 0.017 0.000 1.339 64 L HN -0.324 nan 8.230 nan 0.000 0.420 65 L N 1.363 122.647 121.223 0.103 0.000 2.370 65 L HA 0.628 4.939 4.340 -0.048 0.000 0.266 65 L C -0.793 176.155 176.870 0.130 0.000 1.002 65 L CA -0.964 53.946 54.840 0.117 0.000 0.818 65 L CB 2.637 44.788 42.059 0.154 0.000 1.325 65 L HN 0.209 nan 8.230 nan 0.000 0.418 66 V N 2.550 122.519 119.914 0.092 0.000 2.370 66 V HA 0.419 4.510 4.120 -0.048 0.000 0.279 66 V C -0.169 175.966 176.094 0.068 0.000 1.029 66 V CA -0.456 61.901 62.300 0.095 0.000 0.870 66 V CB 1.456 33.333 31.823 0.090 0.000 0.984 66 V HN 0.641 nan 8.190 nan 0.000 0.451 67 R N 5.971 126.500 120.500 0.049 0.000 2.265 67 R HA 0.674 4.985 4.340 -0.048 0.000 0.328 67 R C -1.044 175.287 176.300 0.051 0.000 0.969 67 R CA -0.390 55.708 56.100 -0.003 0.000 0.832 67 R CB 1.489 31.708 30.300 -0.135 0.000 1.139 67 R HN 0.583 nan 8.270 nan 0.000 0.457 68 I N 0.336 120.948 120.570 0.070 0.000 2.562 68 I HA 0.457 4.598 4.170 -0.048 0.000 0.301 68 I C 1.049 177.222 176.117 0.094 0.000 1.003 68 I CA -0.639 60.728 61.300 0.112 0.000 1.127 68 I CB 2.081 40.157 38.000 0.128 0.000 1.304 68 I HN 0.833 nan 8.210 nan 0.000 0.446 69 G N 2.757 111.629 108.800 0.120 0.000 2.137 69 G HA2 -0.219 3.712 3.960 -0.048 0.000 0.237 69 G HA3 -0.219 3.712 3.960 -0.048 0.000 0.237 69 G C 0.079 175.030 174.900 0.085 0.000 1.002 69 G CA -0.316 44.851 45.100 0.112 0.000 0.702 69 G HN 0.592 nan 8.290 nan 0.000 0.515 70 K N -1.291 119.204 120.400 0.159 0.000 2.126 70 K HA 0.562 4.853 4.320 -0.048 0.000 0.257 70 K C 0.807 177.637 176.600 0.382 0.000 1.007 70 K CA -0.330 56.066 56.287 0.182 0.000 0.928 70 K CB 1.080 33.632 32.500 0.087 0.000 1.013 70 K HN 0.323 nan 8.250 nan 0.000 0.473 71 H N -0.470 118.711 119.070 0.186 0.000 2.067 71 H HA 0.141 4.657 4.556 -0.068 0.000 0.220 71 H C 0.040 175.557 175.328 0.314 0.000 0.883 71 H CA 0.268 56.441 56.048 0.209 0.000 1.042 71 H CB 0.361 30.147 29.762 0.040 0.000 1.305 71 H HN 0.450 nan 8.280 nan 0.000 0.430 72 S N 0.946 116.700 115.700 0.089 0.000 2.549 72 S HA 0.097 4.538 4.470 -0.048 0.000 0.279 72 S C 1.466 176.011 174.600 -0.091 0.000 1.321 72 S CA -0.166 58.027 58.200 -0.012 0.000 1.054 72 S CB 0.649 63.831 63.200 -0.031 0.000 0.899 72 S HN 0.521 nan 8.310 nan 0.000 0.497 73 R N 2.070 122.512 120.500 -0.096 0.000 2.070 73 R HA -0.103 4.208 4.340 -0.048 0.000 0.232 73 R C 2.080 178.208 176.300 -0.287 0.000 1.138 73 R CA 2.396 58.272 56.100 -0.374 0.000 0.936 73 R CB -0.768 29.491 30.300 -0.068 0.000 0.839 73 R HN 0.850 nan 8.270 nan 0.000 0.429 74 T N -2.436 112.041 114.554 -0.128 0.000 3.039 74 T HA 0.242 4.563 4.350 -0.048 0.000 0.250 74 T C 1.188 175.845 174.700 -0.072 0.000 1.052 74 T CA 0.330 62.383 62.100 -0.078 0.000 1.125 74 T CB -0.303 68.551 68.868 -0.023 0.000 0.908 74 T HN 0.324 nan 8.240 nan 0.000 0.473 75 R N 0.499 120.958 120.500 -0.068 0.000 2.594 75 R HA 0.547 4.858 4.340 -0.048 0.000 0.272 75 R C -0.013 176.258 176.300 -0.047 0.000 1.074 75 R CA -0.479 55.597 56.100 -0.040 0.000 1.105 75 R CB -0.674 29.603 30.300 -0.039 0.000 1.008 75 R HN 0.587 nan 8.270 nan 0.000 0.472 76 Y N 0.741 120.968 120.300 -0.122 0.000 2.488 76 Y HA 0.660 5.187 4.550 -0.038 0.000 0.385 76 Y C 0.530 176.366 175.900 -0.106 0.000 1.371 76 Y CA -0.766 57.251 58.100 -0.139 0.000 1.712 76 Y CB 1.021 39.404 38.460 -0.127 0.000 1.715 76 Y HN 0.808 nan 8.280 nan 0.000 0.607 77 R N 1.247 121.341 120.500 -0.678 0.000 2.633 77 R HA 0.187 4.498 4.340 -0.048 0.000 0.256 77 R C -1.053 175.097 176.300 -0.249 0.000 1.131 77 R CA -0.182 55.662 56.100 -0.427 0.000 0.994 77 R CB 0.481 30.698 30.300 -0.138 0.000 1.261 77 R HN 0.865 nan 8.270 nan 0.000 0.446 78 N N 1.686 120.285 118.700 -0.168 0.000 2.965 78 N HA -0.200 4.511 4.740 -0.048 0.000 0.232 78 N C 0.057 175.497 175.510 -0.116 0.000 0.913 78 N CA 2.049 55.042 53.050 -0.094 0.000 0.981 78 N CB -0.986 37.461 38.487 -0.068 0.000 1.077 78 N HN 0.624 nan 8.380 nan 0.000 0.589 79 I N -0.301 120.146 120.570 -0.204 0.000 3.669 79 I HA 0.035 4.176 4.170 -0.048 0.000 0.255 79 I C 0.883 176.911 176.117 -0.148 0.000 1.144 79 I CA -0.216 60.940 61.300 -0.242 0.000 1.447 79 I CB -0.011 37.723 38.000 -0.443 0.000 1.622 79 I HN 0.116 nan 8.210 nan 0.000 0.435 80 E N 3.552 123.628 120.200 -0.207 0.000 2.390 80 E HA 0.187 4.508 4.350 -0.048 0.000 0.261 80 E C -0.813 175.755 176.600 -0.055 0.000 1.076 80 E CA -0.271 56.057 56.400 -0.120 0.000 0.905 80 E CB 0.722 30.319 29.700 -0.172 0.000 0.984 80 E HN 0.003 nan 8.360 nan 0.000 0.427 81 K N 2.552 122.959 120.400 0.013 0.000 2.316 81 K HA 0.472 4.764 4.320 -0.048 0.000 0.251 81 K C -0.551 176.078 176.600 0.049 0.000 0.934 81 K CA -0.697 55.618 56.287 0.047 0.000 0.802 81 K CB 1.743 34.284 32.500 0.068 0.000 1.171 81 K HN 0.563 nan 8.250 nan 0.000 0.426 82 I N 1.856 122.460 120.570 0.057 0.000 2.362 82 I HA 0.235 4.377 4.170 -0.048 0.000 0.289 82 I C -0.256 175.884 176.117 0.037 0.000 0.994 82 I CA -0.489 60.835 61.300 0.040 0.000 1.158 82 I CB 1.755 39.776 38.000 0.034 0.000 1.315 82 I HN 0.365 nan 8.210 nan 0.000 0.451 83 S N 6.670 122.393 115.700 0.039 0.000 2.566 83 S HA 0.643 5.084 4.470 -0.048 0.000 0.298 83 S C -0.318 174.298 174.600 0.026 0.000 1.083 83 S CA -0.850 57.368 58.200 0.030 0.000 0.978 83 S CB 2.266 65.485 63.200 0.032 0.000 1.073 83 S HN 0.467 nan 8.310 nan 0.000 0.491 84 M N 2.065 121.671 119.600 0.009 0.000 2.314 84 M HA 0.389 4.840 4.480 -0.048 0.000 0.342 84 M C -1.164 175.127 176.300 -0.016 0.000 1.171 84 M CA -0.735 54.565 55.300 0.001 0.000 1.098 84 M CB 0.549 33.145 32.600 -0.007 0.000 1.559 84 M HN 0.346 nan 8.290 nan 0.000 0.459 85 L N 1.847 123.059 121.223 -0.018 0.000 2.292 85 L HA 0.169 4.480 4.340 -0.048 0.000 0.284 85 L C 1.164 178.000 176.870 -0.058 0.000 1.065 85 L CA 0.549 55.366 54.840 -0.038 0.000 0.806 85 L CB 0.871 42.915 42.059 -0.024 0.000 1.175 85 L HN 0.756 nan 8.230 nan 0.000 0.431 86 E N 2.429 122.578 120.200 -0.085 0.000 2.060 86 E HA -0.026 4.296 4.350 -0.048 0.000 0.189 86 E C 0.002 176.536 176.600 -0.110 0.000 0.974 86 E CA 0.642 56.988 56.400 -0.090 0.000 0.808 86 E CB 0.530 30.166 29.700 -0.106 0.000 0.768 86 E HN 0.481 nan 8.360 nan 0.000 0.453 87 K N -0.121 120.196 120.400 -0.138 0.000 2.572 87 K HA 0.362 4.653 4.320 -0.048 0.000 0.263 87 K C -1.852 174.603 176.600 -0.241 0.000 0.932 87 K CA -0.356 55.788 56.287 -0.238 0.000 0.838 87 K CB 1.323 33.614 32.500 -0.348 0.000 1.366 87 K HN -0.014 nan 8.250 nan 0.000 0.425 88 I N 3.781 124.173 120.570 -0.297 0.000 2.437 88 I HA 0.407 4.548 4.170 -0.048 0.000 0.298 88 I C -1.016 174.917 176.117 -0.307 0.000 0.984 88 I CA -0.818 60.392 61.300 -0.150 0.000 1.214 88 I CB 1.118 39.081 38.000 -0.063 0.000 1.365 88 I HN 0.552 nan 8.210 nan 0.000 0.469 89 Y N 6.042 126.431 120.300 0.148 0.000 2.327 89 Y HA 0.524 5.045 4.550 -0.049 0.000 0.325 89 Y C -0.245 175.884 175.900 0.383 0.000 0.999 89 Y CA -0.554 57.678 58.100 0.221 0.000 1.195 89 Y CB 1.253 39.828 38.460 0.191 0.000 1.132 89 Y HN 0.259 nan 8.280 nan 0.000 0.455 90 I N 3.181 123.991 120.570 0.400 0.000 2.412 90 I HA 0.193 4.334 4.170 -0.048 0.000 0.296 90 I C 0.239 176.431 176.117 0.124 0.000 0.987 90 I CA -1.023 60.418 61.300 0.235 0.000 1.180 90 I CB 1.072 39.153 38.000 0.134 0.000 1.340 90 I HN 0.605 nan 8.210 nan 0.000 0.455 91 H N 8.286 127.096 119.070 -0.433 0.000 3.157 91 H HA 0.001 4.528 4.556 -0.049 0.000 0.299 91 H C -1.533 173.662 175.328 -0.222 0.000 0.961 91 H CA -0.792 54.759 56.048 -0.828 0.000 1.428 91 H CB 1.095 30.347 29.762 -0.849 0.000 1.459 91 H HN 0.343 nan 8.280 nan 0.000 0.566 92 P HA -0.081 nan 4.420 nan 0.000 0.225 92 P C 0.481 177.868 177.300 0.144 0.000 1.148 92 P CA 1.119 64.298 63.100 0.132 0.000 0.779 92 P CB 0.320 32.096 31.700 0.126 0.000 0.780 93 R N -1.530 119.071 120.500 0.168 0.000 2.586 93 R HA 0.131 4.442 4.340 -0.048 0.000 0.336 93 R C 0.112 176.407 176.300 -0.008 0.000 1.060 93 R CA -0.711 55.417 56.100 0.045 0.000 1.079 93 R CB -0.289 30.018 30.300 0.010 0.000 1.317 93 R HN 0.103 nan 8.270 nan 0.000 0.568 94 Y N 2.220 122.483 120.300 -0.061 0.000 2.729 94 Y HA -0.028 4.493 4.550 -0.047 0.000 0.331 94 Y C 0.013 175.895 175.900 -0.030 0.000 1.208 94 Y CA -0.576 57.496 58.100 -0.047 0.000 1.521 94 Y CB 0.078 38.573 38.460 0.059 0.000 1.233 94 Y HN -0.090 nan 8.280 nan 0.000 0.539 95 N N 8.633 127.127 118.700 -0.344 0.000 3.083 95 N HA 0.026 4.737 4.740 -0.048 0.000 0.260 95 N C -0.299 174.837 175.510 -0.623 0.000 1.163 95 N CA -0.500 52.244 53.050 -0.510 0.000 1.060 95 N CB -0.233 38.069 38.487 -0.308 0.000 1.345 95 N HN 0.814 nan 8.380 nan 0.000 0.515 96 W N 3.221 124.004 121.300 -0.862 0.000 2.423 96 W HA 0.184 4.815 4.660 -0.048 0.000 0.447 96 W C 0.880 177.203 176.519 -0.327 0.000 0.711 96 W CA -0.599 56.374 57.345 -0.620 0.000 2.283 96 W CB -0.757 28.360 29.460 -0.572 0.000 0.914 96 W HN 0.487 nan 8.180 nan 0.000 0.641 97 E N 3.130 123.128 120.200 -0.337 0.000 2.240 97 E HA -0.365 3.956 4.350 -0.048 0.000 0.236 97 E C 1.106 177.526 176.600 -0.300 0.000 1.085 97 E CA 3.091 59.327 56.400 -0.273 0.000 0.979 97 E CB -0.182 29.367 29.700 -0.251 0.000 0.845 97 E HN 0.457 nan 8.360 nan 0.000 0.483 98 N N -1.120 117.392 118.700 -0.313 0.000 2.167 98 N HA 0.036 4.747 4.740 -0.048 0.000 0.234 98 N C 0.100 175.380 175.510 -0.382 0.000 1.312 98 N CA 0.106 52.908 53.050 -0.414 0.000 0.861 98 N CB 0.564 38.852 38.487 -0.330 0.000 1.217 98 N HN 0.219 nan 8.380 nan 0.000 0.504 99 L N 0.426 121.514 121.223 -0.226 0.000 4.291 99 L HA -0.198 4.113 4.340 -0.048 0.000 0.413 99 L C -0.554 176.376 176.870 0.101 0.000 1.162 99 L CA 0.301 55.143 54.840 0.004 0.000 0.961 99 L CB -2.153 39.896 42.059 -0.016 0.000 2.095 99 L HN 0.353 nan 8.230 nan 0.000 0.838 100 D N 1.247 121.643 120.400 -0.007 0.000 2.525 100 D HA 0.169 4.780 4.640 -0.048 0.000 0.235 100 D C 0.884 177.211 176.300 0.044 0.000 1.137 100 D CA 0.592 54.602 54.000 0.017 0.000 0.868 100 D CB 0.326 41.090 40.800 -0.060 0.000 1.180 100 D HN 0.281 nan 8.370 nan 0.000 0.465 101 R N 1.573 122.073 120.500 -0.000 0.000 3.336 101 R HA -0.211 4.100 4.340 -0.048 0.000 0.260 101 R C -0.739 175.572 176.300 0.018 0.000 1.032 101 R CA 0.407 56.424 56.100 -0.138 0.000 0.693 101 R CB -1.637 28.367 30.300 -0.493 0.000 1.134 101 R HN 0.418 nan 8.270 nan 0.000 0.433 102 D N 1.442 121.920 120.400 0.130 0.000 2.508 102 D HA 0.350 4.961 4.640 -0.048 0.000 0.224 102 D C -0.190 176.127 176.300 0.027 0.000 1.171 102 D CA 0.172 54.243 54.000 0.118 0.000 1.006 102 D CB 0.123 41.091 40.800 0.280 0.000 1.073 102 D HN 0.399 nan 8.370 nan 0.000 0.513 103 I N 1.072 121.597 120.570 -0.076 0.000 2.787 103 I HA 0.635 4.776 4.170 -0.048 0.000 0.294 103 I C -1.870 174.265 176.117 0.029 0.000 1.365 103 I CA -0.521 60.805 61.300 0.044 0.000 1.029 103 I CB 1.676 39.770 38.000 0.158 0.000 1.313 103 I HN 0.271 nan 8.210 nan 0.000 0.431 104 A N 6.967 129.905 122.820 0.197 0.000 2.587 104 A HA 0.855 5.146 4.320 -0.048 0.000 0.293 104 A C -2.139 175.704 177.584 0.432 0.000 1.087 104 A CA -0.547 51.687 52.037 0.327 0.000 0.692 104 A CB 1.814 20.902 19.000 0.147 0.000 1.291 104 A HN 0.623 nan 8.150 nan 0.000 0.407 105 L N 0.944 122.481 121.223 0.524 0.000 2.342 105 L HA 0.704 5.015 4.340 -0.048 0.000 0.271 105 L C -0.538 176.627 176.870 0.491 0.000 1.008 105 L CA -0.352 54.765 54.840 0.462 0.000 0.818 105 L CB 2.082 44.349 42.059 0.347 0.000 1.296 105 L HN 0.750 nan 8.230 nan 0.000 0.427 106 M N 3.233 123.094 119.600 0.435 0.000 2.197 106 M HA 0.389 4.840 4.480 -0.048 0.000 0.301 106 M C -0.834 175.538 176.300 0.120 0.000 0.987 106 M CA -0.527 54.928 55.300 0.259 0.000 0.921 106 M CB 2.281 34.974 32.600 0.155 0.000 1.569 106 M HN 0.353 nan 8.290 nan 0.000 0.431 107 K N 4.577 124.896 120.400 -0.136 0.000 2.211 107 K HA 0.626 4.917 4.320 -0.048 0.000 0.275 107 K C -1.236 175.164 176.600 -0.334 0.000 1.024 107 K CA -0.496 55.400 56.287 -0.652 0.000 0.887 107 K CB 0.948 32.903 32.500 -0.909 0.000 1.084 107 K HN 0.734 nan 8.250 nan 0.000 0.463 108 L N 4.348 125.385 121.223 -0.310 0.000 2.418 108 L HA 0.207 4.518 4.340 -0.048 0.000 0.265 108 L C 1.496 178.277 176.870 -0.148 0.000 1.143 108 L CA -0.497 54.250 54.840 -0.155 0.000 0.809 108 L CB 0.732 42.738 42.059 -0.089 0.000 1.124 108 L HN 0.784 nan 8.230 nan 0.000 0.456 109 K N 0.598 120.945 120.400 -0.089 0.000 2.057 109 K HA -0.026 4.265 4.320 -0.048 0.000 0.207 109 K C 0.411 176.974 176.600 -0.061 0.000 1.049 109 K CA 1.460 57.706 56.287 -0.068 0.000 0.931 109 K CB 0.228 32.703 32.500 -0.043 0.000 0.714 109 K HN 0.398 nan 8.250 nan 0.000 0.440 110 K N 0.290 120.658 120.400 -0.052 0.000 2.469 110 K HA 0.289 4.580 4.320 -0.048 0.000 0.254 110 K C -2.790 173.785 176.600 -0.042 0.000 0.939 110 K CA -2.329 53.932 56.287 -0.043 0.000 0.812 110 K CB 2.057 34.541 32.500 -0.026 0.000 1.301 110 K HN -0.154 nan 8.250 nan 0.000 0.433 111 P HA -0.045 nan 4.420 nan 0.000 0.266 111 P C -0.290 176.994 177.300 -0.027 0.000 1.195 111 P CA -0.219 62.854 63.100 -0.046 0.000 0.768 111 P CB 0.729 32.386 31.700 -0.072 0.000 0.838 112 V N 2.590 122.510 119.914 0.011 0.000 2.644 112 V HA 0.522 4.613 4.120 -0.048 0.000 0.295 112 V C 0.038 176.145 176.094 0.022 0.000 1.053 112 V CA -0.683 61.652 62.300 0.058 0.000 0.987 112 V CB 1.187 33.096 31.823 0.143 0.000 1.006 112 V HN 0.747 nan 8.190 nan 0.000 0.472 113 A N 6.272 129.124 122.820 0.053 0.000 2.309 113 A HA 0.633 4.924 4.320 -0.048 0.000 0.290 113 A C -0.427 177.286 177.584 0.215 0.000 1.206 113 A CA -0.375 51.681 52.037 0.033 0.000 0.850 113 A CB -0.130 18.891 19.000 0.035 0.000 1.118 113 A HN 0.639 nan 8.150 nan 0.000 0.523 114 F N 1.782 121.766 119.950 0.058 0.000 2.450 114 F HA 0.500 4.996 4.527 -0.051 0.000 0.339 114 F C 1.310 177.156 175.800 0.076 0.000 1.146 114 F CA -0.053 57.997 58.000 0.083 0.000 1.267 114 F CB 0.887 39.948 39.000 0.101 0.000 1.178 114 F HN 0.764 nan 8.300 nan 0.000 0.585 115 S N -0.212 115.646 115.700 0.264 0.000 2.757 115 S HA 0.335 4.777 4.470 -0.048 0.000 0.285 115 S C -0.039 174.525 174.600 -0.059 0.000 1.196 115 S CA -0.760 57.505 58.200 0.107 0.000 0.856 115 S CB 1.255 64.546 63.200 0.152 0.000 1.212 115 S HN 0.342 nan 8.310 nan 0.000 0.516 116 D N -0.068 120.141 120.400 -0.317 0.000 2.350 116 D HA 0.091 4.702 4.640 -0.048 0.000 0.216 116 D C 0.552 176.447 176.300 -0.676 0.000 0.968 116 D CA 1.298 54.945 54.000 -0.589 0.000 0.894 116 D CB -0.255 40.018 40.800 -0.878 0.000 0.909 116 D HN 0.589 nan 8.370 nan 0.000 0.520 117 Y N -0.695 119.578 120.300 -0.045 0.000 2.445 117 Y HA 0.364 4.904 4.550 -0.017 0.000 0.247 117 Y C 0.744 176.608 175.900 -0.060 0.000 1.129 117 Y CA -0.243 57.813 58.100 -0.074 0.000 1.251 117 Y CB 0.937 39.365 38.460 -0.054 0.000 1.176 117 Y HN -0.197 nan 8.280 nan 0.000 0.522 118 I N 0.660 121.283 120.570 0.090 0.000 2.476 118 I HA 0.333 4.474 4.170 -0.048 0.000 0.281 118 I C -1.313 174.815 176.117 0.019 0.000 1.040 118 I CA -0.449 60.906 61.300 0.092 0.000 1.094 118 I CB 1.376 39.486 38.000 0.184 0.000 1.219 118 I HN 0.053 nan 8.210 nan 0.000 0.450 119 H N 7.134 126.067 119.070 -0.228 0.000 3.086 119 H HA 0.407 4.933 4.556 -0.050 0.000 0.353 119 H C -2.907 172.306 175.328 -0.193 0.000 1.134 119 H CA -0.988 54.803 56.048 -0.429 0.000 1.248 119 H CB 3.122 32.750 29.762 -0.224 0.000 1.878 119 H HN 0.204 nan 8.280 nan 0.000 0.527 120 P HA 0.108 nan 4.420 nan 0.000 0.274 120 P C -0.573 176.745 177.300 0.030 0.000 1.231 120 P CA -0.293 62.698 63.100 -0.182 0.000 0.790 120 P CB 1.798 33.331 31.700 -0.278 0.000 0.951 121 V N 2.747 122.629 119.914 -0.054 0.000 2.863 121 V HA 0.253 4.345 4.120 -0.048 0.000 0.307 121 V C -0.031 175.879 176.094 -0.307 0.000 1.061 121 V CA -0.424 61.589 62.300 -0.478 0.000 1.024 121 V CB 1.246 32.459 31.823 -1.017 0.000 1.049 121 V HN 0.701 nan 8.190 nan 0.000 0.471 122 C N 5.110 124.166 119.300 -0.407 0.000 2.459 122 C HA 0.510 4.941 4.460 -0.048 0.000 0.374 122 C C 0.139 175.076 174.990 -0.089 0.000 1.241 122 C CA -0.870 57.964 59.018 -0.306 0.000 2.352 122 C CB 0.057 27.372 27.740 -0.708 0.000 2.490 122 C HN 0.713 nan 8.230 nan 0.000 0.583 123 L N 4.108 125.379 121.223 0.080 0.000 2.309 123 L HA 0.421 4.732 4.340 -0.048 0.000 0.282 123 L C -1.923 175.162 176.870 0.359 0.000 1.036 123 L CA -1.398 53.566 54.840 0.207 0.000 0.806 123 L CB 1.200 43.346 42.059 0.145 0.000 1.220 123 L HN 0.458 nan 8.230 nan 0.000 0.429 124 P HA 0.099 nan 4.420 nan 0.000 0.275 124 P C -1.416 175.981 177.300 0.162 0.000 1.227 124 P CA -0.443 62.742 63.100 0.142 0.000 0.781 124 P CB 0.817 32.536 31.700 0.030 0.000 0.906 125 D N 1.058 121.448 120.400 -0.017 0.000 2.387 125 D HA 0.158 4.769 4.640 -0.048 0.000 0.251 125 D C 1.309 177.367 176.300 -0.405 0.000 1.141 125 D CA -0.784 53.202 54.000 -0.022 0.000 0.987 125 D CB 0.720 41.508 40.800 -0.020 0.000 1.116 125 D HN 0.265 nan 8.370 nan 0.000 0.491 126 R N -0.230 119.992 120.500 -0.464 0.000 2.120 126 R HA -0.185 4.127 4.340 -0.048 0.000 0.234 126 R C 1.158 177.119 176.300 -0.566 0.000 1.123 126 R CA 1.535 57.063 56.100 -0.955 0.000 0.975 126 R CB -0.071 30.026 30.300 -0.338 0.000 0.866 126 R HN 0.470 nan 8.270 nan 0.000 0.446 127 E N -0.089 119.914 120.200 -0.328 0.000 2.107 127 E HA -0.010 4.311 4.350 -0.048 0.000 0.191 127 E C 0.173 176.604 176.600 -0.281 0.000 0.982 127 E CA 1.056 57.309 56.400 -0.246 0.000 0.809 127 E CB -0.036 29.570 29.700 -0.158 0.000 0.756 127 E HN 0.139 nan 8.360 nan 0.000 0.459 128 T N 1.717 116.063 114.554 -0.346 0.000 2.784 128 T HA 0.137 4.458 4.350 -0.048 0.000 0.291 128 T C 0.912 175.389 174.700 -0.372 0.000 0.942 128 T CA 0.418 62.278 62.100 -0.400 0.000 1.161 128 T CB 0.173 68.644 68.868 -0.662 0.000 0.885 128 T HN 0.194 nan 8.240 nan 0.000 0.534 129 L N 1.676 122.803 121.223 -0.161 0.000 2.299 129 L HA -0.141 4.170 4.340 -0.048 0.000 0.474 129 L C 0.400 177.141 176.870 -0.214 0.000 0.727 129 L CA 0.479 55.272 54.840 -0.079 0.000 2.891 129 L CB -0.950 41.071 42.059 -0.064 0.000 0.888 129 L HN 0.538 nan 8.230 nan 0.000 0.680 130 L N 2.804 123.846 121.223 -0.302 0.000 2.387 130 L HA 0.221 4.532 4.340 -0.048 0.000 0.267 130 L C 0.286 176.920 176.870 -0.394 0.000 1.197 130 L CA 0.524 55.133 54.840 -0.385 0.000 1.070 130 L CB 0.324 42.114 42.059 -0.449 0.000 1.349 130 L HN 0.177 nan 8.230 nan 0.000 0.422 131 Q N 1.835 121.335 119.800 -0.499 0.000 2.356 131 Q HA 0.549 4.860 4.340 -0.048 0.000 0.270 131 Q C -0.249 175.536 176.000 -0.358 0.000 1.058 131 Q CA -0.893 54.578 55.803 -0.555 0.000 0.802 131 Q CB 2.768 30.858 28.738 -1.079 0.000 1.303 131 Q HN 0.556 nan 8.270 nan 0.000 0.444 132 A N 1.013 123.701 122.820 -0.220 0.000 2.584 132 A HA 0.327 4.619 4.320 -0.048 0.000 0.239 132 A C 1.277 178.850 177.584 -0.018 0.000 1.043 132 A CA 1.392 53.362 52.037 -0.112 0.000 0.756 132 A CB -0.688 18.257 19.000 -0.092 0.000 0.963 132 A HN 1.113 nan 8.150 nan 0.000 0.511 133 G N 0.938 109.762 108.800 0.040 0.000 2.268 133 G HA2 -0.237 3.694 3.960 -0.048 0.000 0.240 133 G HA3 -0.237 3.694 3.960 -0.048 0.000 0.240 133 G C 0.095 175.135 174.900 0.234 0.000 1.010 133 G CA 0.407 45.581 45.100 0.122 0.000 0.618 133 G HN 0.830 nan 8.290 nan 0.000 0.516 134 Y N 2.024 122.296 120.300 -0.048 0.000 2.359 134 Y HA 0.550 5.071 4.550 -0.049 0.000 0.330 134 Y C 1.153 177.043 175.900 -0.017 0.000 1.143 134 Y CA -0.683 57.392 58.100 -0.042 0.000 1.318 134 Y CB 0.694 39.117 38.460 -0.062 0.000 1.234 134 Y HN 0.110 nan 8.280 nan 0.000 0.522 135 K N 1.751 122.198 120.400 0.079 0.000 2.143 135 K HA 0.638 4.929 4.320 -0.048 0.000 0.272 135 K C 0.324 176.916 176.600 -0.013 0.000 1.001 135 K CA -0.544 55.765 56.287 0.037 0.000 0.915 135 K CB 1.349 33.847 32.500 -0.003 0.000 1.047 135 K HN 0.869 nan 8.250 nan 0.000 0.458 136 G N 1.041 109.753 108.800 -0.147 0.000 2.735 136 G HA2 0.515 4.446 3.960 -0.048 0.000 0.301 136 G HA3 0.515 4.446 3.960 -0.048 0.000 0.301 136 G C -1.340 173.205 174.900 -0.593 0.000 1.279 136 G CA -0.632 44.058 45.100 -0.684 0.000 1.019 136 G HN 0.516 nan 8.290 nan 0.000 0.497 137 R N -0.502 119.648 120.500 -0.584 0.000 2.534 137 R HA 0.634 4.946 4.340 -0.048 0.000 0.301 137 R C -1.555 174.601 176.300 -0.240 0.000 0.961 137 R CA -0.423 55.525 56.100 -0.254 0.000 0.871 137 R CB 2.049 32.335 30.300 -0.024 0.000 1.170 137 R HN 0.325 nan 8.270 nan 0.000 0.446 138 V N 2.896 122.760 119.914 -0.083 0.000 2.680 138 V HA 0.542 4.633 4.120 -0.048 0.000 0.309 138 V C -0.390 175.718 176.094 0.022 0.000 1.052 138 V CA -0.692 61.635 62.300 0.045 0.000 0.908 138 V CB 2.069 34.011 31.823 0.198 0.000 1.001 138 V HN 0.998 nan 8.190 nan 0.000 0.431 139 T N 0.305 114.869 114.554 0.017 0.000 2.900 139 T HA 0.940 5.261 4.350 -0.048 0.000 0.295 139 T C -0.241 174.380 174.700 -0.132 0.000 1.044 139 T CA -0.390 61.653 62.100 -0.094 0.000 0.995 139 T CB 2.058 70.832 68.868 -0.157 0.000 1.072 139 T HN 1.394 nan 8.240 nan 0.000 0.473 140 G N 0.118 108.764 108.800 -0.258 0.000 2.489 140 G HA2 0.448 4.379 3.960 -0.048 0.000 0.291 140 G HA3 0.448 4.379 3.960 -0.048 0.000 0.291 140 G C -1.161 173.570 174.900 -0.282 0.000 1.487 140 G CA -0.845 44.116 45.100 -0.232 0.000 0.795 140 G HN 0.661 nan 8.290 nan 0.000 0.513 141 W N 1.240 122.567 121.300 0.044 0.000 3.102 141 W HA 0.369 5.001 4.660 -0.047 0.000 0.401 141 W C 1.047 177.590 176.519 0.040 0.000 1.070 141 W CA -0.226 57.136 57.345 0.029 0.000 1.921 141 W CB 0.817 30.295 29.460 0.030 0.000 1.118 141 W HN 0.785 nan 8.180 nan 0.000 0.647 142 G N 1.396 110.320 108.800 0.207 0.000 2.653 142 G HA2 0.027 3.959 3.960 -0.048 0.000 0.265 142 G HA3 0.027 3.959 3.960 -0.048 0.000 0.265 142 G C 0.310 175.280 174.900 0.118 0.000 1.237 142 G CA -0.505 44.689 45.100 0.157 0.000 0.946 142 G HN -0.098 nan 8.290 nan 0.000 0.522 143 N N -0.637 118.121 118.700 0.097 0.000 2.395 143 N HA -0.018 4.693 4.740 -0.048 0.000 0.246 143 N C 1.377 176.927 175.510 0.065 0.000 1.246 143 N CA -0.109 52.986 53.050 0.076 0.000 0.879 143 N CB 1.058 39.584 38.487 0.065 0.000 1.098 143 N HN 0.331 nan 8.380 nan 0.000 0.444 144 L N 0.273 121.529 121.223 0.055 0.000 2.492 144 L HA 0.040 4.351 4.340 -0.048 0.000 0.223 144 L C 0.393 177.287 176.870 0.041 0.000 1.132 144 L CA 0.916 55.783 54.840 0.046 0.000 0.850 144 L CB -0.161 41.922 42.059 0.040 0.000 0.966 144 L HN 0.463 nan 8.230 nan 0.000 0.454 145 K N -0.806 119.619 120.400 0.040 0.000 2.556 145 K HA 0.327 4.618 4.320 -0.048 0.000 0.274 145 K C -0.904 175.718 176.600 0.036 0.000 0.966 145 K CA -0.849 55.459 56.287 0.035 0.000 0.865 145 K CB 1.951 34.468 32.500 0.029 0.000 1.444 145 K HN -0.209 nan 8.250 nan 0.000 0.433 151 Q N 0.836 120.665 119.800 0.049 0.000 2.248 151 Q HA 0.566 4.877 4.340 -0.048 0.000 0.263 151 Q C -2.543 173.496 176.000 0.065 0.000 1.007 151 Q CA -1.940 53.903 55.803 0.066 0.000 0.877 151 Q CB 2.495 31.276 28.738 0.072 0.000 1.315 151 Q HN 0.127 nan 8.270 nan 0.000 0.454 152 P HA 0.109 nan 4.420 nan 0.000 0.281 152 P C -0.297 177.046 177.300 0.073 0.000 1.264 152 P CA -0.448 62.694 63.100 0.069 0.000 0.824 152 P CB 1.152 32.894 31.700 0.070 0.000 1.092 153 S N -0.494 115.230 115.700 0.041 0.000 2.425 153 S HA 0.119 4.560 4.470 -0.048 0.000 0.225 153 S C 1.085 175.693 174.600 0.013 0.000 1.024 153 S CA 0.612 58.828 58.200 0.025 0.000 0.951 153 S CB -0.814 62.393 63.200 0.011 0.000 0.796 153 S HN 0.533 nan 8.310 nan 0.000 0.498 154 V N -1.563 118.338 119.914 -0.023 0.000 3.141 154 V HA 0.705 4.797 4.120 -0.048 0.000 0.312 154 V C -0.293 175.741 176.094 -0.100 0.000 1.157 154 V CA -1.701 60.506 62.300 -0.155 0.000 1.041 154 V CB 1.160 32.665 31.823 -0.529 0.000 1.071 154 V HN 0.216 nan 8.190 nan 0.000 0.441 155 L N 2.789 123.885 121.223 -0.213 0.000 2.653 155 L HA 0.166 4.478 4.340 -0.048 0.000 0.288 155 L C 0.254 176.940 176.870 -0.308 0.000 1.243 155 L CA 1.365 55.883 54.840 -0.535 0.000 0.906 155 L CB -0.249 41.494 42.059 -0.526 0.000 1.154 155 L HN 0.849 nan 8.230 nan 0.000 0.498 156 Q N 4.185 123.810 119.800 -0.291 0.000 2.257 156 Q HA 0.695 5.006 4.340 -0.048 0.000 0.262 156 Q C -0.905 175.011 176.000 -0.139 0.000 0.997 156 Q CA -0.598 55.117 55.803 -0.146 0.000 0.873 156 Q CB 2.232 30.923 28.738 -0.078 0.000 1.312 156 Q HN 0.583 nan 8.270 nan 0.000 0.450 157 V N -1.579 118.290 119.914 -0.075 0.000 2.709 157 V HA 0.884 4.975 4.120 -0.048 0.000 0.308 157 V C -0.902 175.187 176.094 -0.009 0.000 1.062 157 V CA -0.796 61.470 62.300 -0.056 0.000 0.901 157 V CB 1.991 33.775 31.823 -0.064 0.000 1.003 157 V HN 0.465 nan 8.190 nan 0.000 0.425 158 V N 3.635 123.556 119.914 0.010 0.000 2.851 158 V HA 0.627 4.718 4.120 -0.048 0.000 0.307 158 V C -1.325 174.794 176.094 0.042 0.000 1.129 158 V CA -0.431 61.898 62.300 0.049 0.000 0.932 158 V CB 2.433 34.304 31.823 0.080 0.000 1.024 158 V HN 1.069 nan 8.190 nan 0.000 0.426 159 N N 6.183 124.922 118.700 0.065 0.000 2.426 159 N HA 0.703 5.414 4.740 -0.048 0.000 0.275 159 N C -1.120 174.429 175.510 0.064 0.000 1.019 159 N CA -0.096 52.980 53.050 0.043 0.000 0.941 159 N CB 1.593 40.121 38.487 0.070 0.000 1.123 159 N HN 0.600 nan 8.380 nan 0.000 0.486 160 L N 2.890 124.102 121.223 -0.019 0.000 2.431 160 L HA 0.536 4.847 4.340 -0.048 0.000 0.266 160 L C -2.434 174.389 176.870 -0.077 0.000 0.978 160 L CA -1.905 52.874 54.840 -0.102 0.000 0.822 160 L CB 3.173 45.257 42.059 0.043 0.000 1.310 160 L HN 0.268 nan 8.230 nan 0.000 0.409 161 P HA 0.255 nan 4.420 nan 0.000 0.285 161 P C -0.368 176.909 177.300 -0.038 0.000 1.259 161 P CA -0.242 62.789 63.100 -0.115 0.000 0.794 161 P CB 1.229 32.802 31.700 -0.211 0.000 0.940 162 I N 2.346 122.934 120.570 0.031 0.000 2.692 162 I HA 0.053 4.194 4.170 -0.048 0.000 0.284 162 I C 0.553 176.613 176.117 -0.094 0.000 1.159 162 I CA 0.046 61.328 61.300 -0.029 0.000 1.423 162 I CB 0.559 38.509 38.000 -0.082 0.000 1.380 162 I HN 0.070 nan 8.210 nan 0.000 0.580 163 V N 5.279 125.103 119.914 -0.151 0.000 2.555 163 V HA 0.179 4.270 4.120 -0.048 0.000 0.302 163 V C -0.363 175.614 176.094 -0.196 0.000 1.038 163 V CA -0.930 61.229 62.300 -0.235 0.000 0.887 163 V CB 1.817 33.350 31.823 -0.483 0.000 0.991 163 V HN 0.678 nan 8.190 nan 0.000 0.434 164 E N 2.689 122.791 120.200 -0.163 0.000 2.502 164 E HA -0.011 4.310 4.350 -0.048 0.000 0.261 164 E C 1.070 177.604 176.600 -0.109 0.000 0.974 164 E CA 0.157 56.488 56.400 -0.115 0.000 0.936 164 E CB 0.357 30.006 29.700 -0.086 0.000 0.926 164 E HN 0.520 nan 8.360 nan 0.000 0.459 165 R N 4.101 124.568 120.500 -0.056 0.000 2.096 165 R HA -0.161 4.150 4.340 -0.048 0.000 0.240 165 R C -0.809 175.490 176.300 -0.001 0.000 1.139 165 R CA 1.730 57.824 56.100 -0.010 0.000 0.952 165 R CB -0.877 29.436 30.300 0.022 0.000 0.854 165 R HN 0.484 nan 8.270 nan 0.000 0.436 166 P HA -0.122 nan 4.420 nan 0.000 0.215 166 P C 1.211 178.511 177.300 -0.000 0.000 1.153 166 P CA 1.095 64.198 63.100 0.005 0.000 0.853 166 P CB 0.051 31.750 31.700 -0.001 0.000 0.788 167 V N -0.712 119.173 119.914 -0.049 0.000 2.427 167 V HA -0.258 3.834 4.120 -0.048 0.000 0.248 167 V C 2.554 178.596 176.094 -0.085 0.000 1.051 167 V CA 1.799 64.055 62.300 -0.074 0.000 1.048 167 V CB -1.554 30.175 31.823 -0.158 0.000 0.666 167 V HN 0.198 nan 8.190 nan 0.000 0.456 168 c N 0.214 118.734 118.600 -0.133 0.000 2.393 168 c HA -0.198 4.343 4.570 -0.048 0.000 0.276 168 c C 2.783 176.995 174.090 0.204 0.000 1.215 168 c CA 1.211 57.517 56.329 -0.038 0.000 1.743 168 c CB -1.039 41.450 42.510 -0.036 0.000 2.044 168 c HN 0.547 nan 8.230 nan 0.000 0.464 169 K N 0.473 120.965 120.400 0.154 0.000 2.057 169 K HA -0.134 4.157 4.320 -0.048 0.000 0.207 169 K C 1.312 178.000 176.600 0.147 0.000 1.049 169 K CA 1.458 57.843 56.287 0.165 0.000 0.931 169 K CB -0.388 32.177 32.500 0.108 0.000 0.714 169 K HN 0.447 nan 8.250 nan 0.000 0.440 170 D N 0.423 120.894 120.400 0.117 0.000 2.371 170 D HA -0.069 4.543 4.640 -0.048 0.000 0.221 170 D C 1.685 178.072 176.300 0.146 0.000 0.986 170 D CA 0.769 54.834 54.000 0.108 0.000 0.899 170 D CB 0.092 40.941 40.800 0.081 0.000 0.902 170 D HN 0.190 nan 8.370 nan 0.000 0.530 171 S N -1.737 114.090 115.700 0.210 0.000 2.524 171 S HA 0.056 4.498 4.470 -0.048 0.000 0.216 171 S C 0.926 175.666 174.600 0.234 0.000 0.987 171 S CA -0.033 58.323 58.200 0.259 0.000 0.909 171 S CB 0.523 63.978 63.200 0.425 0.000 0.781 171 S HN 0.075 nan 8.310 nan 0.000 0.521 172 T N -0.046 114.639 114.554 0.219 0.000 2.864 172 T HA 0.501 4.822 4.350 -0.048 0.000 0.299 172 T C -0.079 174.691 174.700 0.116 0.000 1.166 172 T CA -0.833 61.381 62.100 0.189 0.000 1.007 172 T CB 1.631 70.656 68.868 0.260 0.000 1.219 172 T HN 0.151 nan 8.240 nan 0.000 0.506 173 R N 1.039 121.583 120.500 0.073 0.000 2.280 173 R HA 0.291 4.602 4.340 -0.048 0.000 0.195 173 R C 0.635 176.928 176.300 -0.011 0.000 0.935 173 R CA -0.131 55.985 56.100 0.027 0.000 1.033 173 R CB 0.142 30.447 30.300 0.009 0.000 0.964 173 R HN 0.446 nan 8.270 nan 0.000 0.489 174 I N 1.789 122.345 120.570 -0.023 0.000 2.779 174 I HA 0.023 4.164 4.170 -0.048 0.000 0.285 174 I C 0.821 176.899 176.117 -0.065 0.000 1.134 174 I CA -0.196 61.032 61.300 -0.119 0.000 1.398 174 I CB 0.407 38.226 38.000 -0.302 0.000 1.404 174 I HN 0.004 nan 8.210 nan 0.000 0.587 175 R N 6.062 126.501 120.500 -0.101 0.000 2.288 175 R HA 0.323 4.634 4.340 -0.048 0.000 0.330 175 R C -0.350 175.940 176.300 -0.017 0.000 1.069 175 R CA -0.339 55.732 56.100 -0.049 0.000 0.941 175 R CB 0.082 30.342 30.300 -0.067 0.000 0.998 175 R HN 0.624 nan 8.270 nan 0.000 0.452 176 I N 1.716 122.320 120.570 0.056 0.000 2.428 176 I HA 0.454 4.595 4.170 -0.048 0.000 0.296 176 I C 0.040 176.223 176.117 0.110 0.000 0.985 176 I CA -0.489 60.886 61.300 0.125 0.000 1.260 176 I CB 1.968 40.108 38.000 0.233 0.000 1.389 176 I HN 0.548 nan 8.210 nan 0.000 0.484 177 T N 0.422 115.048 114.554 0.120 0.000 2.948 177 T HA 0.351 4.672 4.350 -0.048 0.000 0.285 177 T C 0.539 175.314 174.700 0.124 0.000 1.019 177 T CA -0.549 61.605 62.100 0.090 0.000 1.013 177 T CB 1.448 70.348 68.868 0.053 0.000 1.117 177 T HN 0.631 nan 8.240 nan 0.000 0.533 178 D N 0.451 120.900 120.400 0.081 0.000 2.309 178 D HA -0.052 4.559 4.640 -0.048 0.000 0.212 178 D C 1.213 177.561 176.300 0.081 0.000 0.968 178 D CA 0.759 54.803 54.000 0.074 0.000 0.882 178 D CB -0.153 40.654 40.800 0.012 0.000 0.918 178 D HN 0.483 nan 8.370 nan 0.000 0.503 179 N N -0.094 118.659 118.700 0.089 0.000 2.449 179 N HA 0.051 4.762 4.740 -0.048 0.000 0.191 179 N C 0.204 175.874 175.510 0.266 0.000 1.161 179 N CA 0.276 53.400 53.050 0.124 0.000 0.863 179 N CB 0.405 38.920 38.487 0.047 0.000 0.980 179 N HN 0.309 nan 8.380 nan 0.000 0.458 180 M N 0.030 119.815 119.600 0.309 0.000 2.572 180 M HA 0.483 4.934 4.480 -0.048 0.000 0.299 180 M C -1.042 175.490 176.300 0.387 0.000 1.205 180 M CA -1.082 54.412 55.300 0.324 0.000 0.876 180 M CB 2.497 35.302 32.600 0.342 0.000 1.728 180 M HN -0.065 nan 8.290 nan 0.000 0.458 181 F N -0.031 119.995 119.950 0.126 0.000 2.626 181 F HA 0.898 5.396 4.527 -0.049 0.000 0.311 181 F C -1.005 174.697 175.800 -0.163 0.000 1.088 181 F CA -1.390 56.588 58.000 -0.037 0.000 0.949 181 F CB 0.972 39.861 39.000 -0.184 0.000 1.322 181 F HN 0.838 nan 8.300 nan 0.000 0.461 182 c N 1.915 120.398 118.600 -0.195 0.000 2.614 182 c HA 1.015 5.556 4.570 -0.048 0.000 0.320 182 c C -0.505 173.438 174.090 -0.245 0.000 1.200 182 c CA -0.048 55.955 56.329 -0.544 0.000 1.700 182 c CB 0.633 42.472 42.510 -1.119 0.000 2.275 182 c HN 1.467 nan 8.230 nan 0.000 0.492 183 A N 1.984 124.723 122.820 -0.136 0.000 2.449 183 A HA 0.756 5.047 4.320 -0.048 0.000 0.302 183 A C -1.397 176.257 177.584 0.117 0.000 1.048 183 A CA -0.482 51.538 52.037 -0.028 0.000 0.708 183 A CB 0.668 19.620 19.000 -0.079 0.000 1.274 183 A HN 0.901 nan 8.150 nan 0.000 0.410 184 Y N 1.409 121.821 120.300 0.187 0.000 2.379 184 Y HA 0.187 4.708 4.550 -0.049 0.000 0.337 184 Y C 1.684 177.709 175.900 0.209 0.000 1.238 184 Y CA 0.123 58.321 58.100 0.163 0.000 1.405 184 Y CB 0.950 39.462 38.460 0.088 0.000 1.310 184 Y HN 0.685 nan 8.280 nan 0.000 0.569 185 K N 1.910 122.535 120.400 0.375 0.000 2.418 185 K HA -0.030 4.261 4.320 -0.048 0.000 0.195 185 K C 0.439 177.138 176.600 0.165 0.000 1.035 185 K CA 0.190 56.651 56.287 0.290 0.000 1.003 185 K CB -0.122 32.526 32.500 0.247 0.000 0.793 185 K HN 0.675 nan 8.250 nan 0.000 0.494 186 K N 1.906 122.135 120.400 -0.286 0.000 2.353 186 K HA -0.284 4.007 4.320 -0.048 0.000 0.232 186 K C 0.174 176.552 176.600 -0.370 0.000 1.110 186 K CA 1.293 57.325 56.287 -0.424 0.000 1.078 186 K CB -0.292 31.781 32.500 -0.712 0.000 0.678 186 K HN 0.385 nan 8.250 nan 0.000 0.474 187 R N -0.893 119.488 120.500 -0.199 0.000 3.174 187 R HA 0.707 5.018 4.340 -0.048 0.000 0.261 187 R C -0.514 175.908 176.300 0.204 0.000 1.071 187 R CA -0.677 55.483 56.100 0.099 0.000 0.936 187 R CB 0.770 31.096 30.300 0.044 0.000 1.436 187 R HN 1.379 nan 8.270 nan 0.000 0.424 188 G N 0.208 109.112 108.800 0.174 0.000 2.402 188 G HA2 0.297 4.228 3.960 -0.048 0.000 0.666 188 G HA3 0.297 4.228 3.960 -0.048 0.000 0.666 188 G C -2.090 172.895 174.900 0.143 0.000 1.402 188 G CA -0.100 45.090 45.100 0.149 0.000 0.920 188 G HN 0.769 nan 8.290 nan 0.000 0.651 189 D N -0.833 119.636 120.400 0.115 0.000 2.653 189 D HA 0.748 5.360 4.640 -0.048 0.000 0.258 189 D C 0.395 176.762 176.300 0.111 0.000 1.252 189 D CA 0.664 54.731 54.000 0.113 0.000 0.777 189 D CB 1.695 42.536 40.800 0.068 0.000 1.339 189 D HN 1.226 nan 8.370 nan 0.000 0.422 190 A N 0.224 123.118 122.820 0.125 0.000 2.296 190 A HA 0.670 4.961 4.320 -0.048 0.000 0.264 190 A C 0.068 177.692 177.584 0.067 0.000 1.097 190 A CA -0.109 51.990 52.037 0.103 0.000 0.811 190 A CB 0.513 19.577 19.000 0.106 0.000 1.072 190 A HN 0.674 nan 8.150 nan 0.000 0.495 191 c N -0.872 117.772 118.600 0.074 0.000 3.314 191 c HA 0.551 5.092 4.570 -0.048 0.000 0.344 191 c C -0.215 173.929 174.090 0.090 0.000 1.461 191 c CA -0.359 56.012 56.329 0.071 0.000 1.249 191 c CB 0.921 43.471 42.510 0.066 0.000 1.632 191 c HN 1.141 nan 8.230 nan 0.000 0.452 192 E N 0.745 120.998 120.200 0.089 0.000 2.502 192 E HA 0.356 4.677 4.350 -0.048 0.000 0.261 192 E C 1.018 177.687 176.600 0.115 0.000 0.974 192 E CA 1.339 57.802 56.400 0.104 0.000 0.936 192 E CB 0.119 29.870 29.700 0.085 0.000 0.926 192 E HN 1.823 nan 8.360 nan 0.000 0.459 193 G N 4.151 113.032 108.800 0.135 0.000 2.241 193 G HA2 -0.265 3.666 3.960 -0.048 0.000 0.244 193 G HA3 -0.265 3.666 3.960 -0.048 0.000 0.244 193 G C 0.622 175.627 174.900 0.175 0.000 0.998 193 G CA 0.296 45.485 45.100 0.150 0.000 0.621 193 G HN 0.671 nan 8.290 nan 0.000 0.519 194 D N 0.986 121.480 120.400 0.156 0.000 2.348 194 D HA 0.193 4.804 4.640 -0.048 0.000 0.211 194 D C 1.364 177.760 176.300 0.159 0.000 0.998 194 D CA 0.699 54.788 54.000 0.150 0.000 0.873 194 D CB 0.035 40.908 40.800 0.122 0.000 0.925 194 D HN 0.346 nan 8.370 nan 0.000 0.524 195 S N -0.280 115.524 115.700 0.173 0.000 2.702 195 S HA 0.201 4.642 4.470 -0.048 0.000 0.314 195 S C 1.547 176.206 174.600 0.098 0.000 1.244 195 S CA 0.974 59.281 58.200 0.179 0.000 1.058 195 S CB 0.450 63.791 63.200 0.234 0.000 0.783 195 S HN 0.507 nan 8.310 nan 0.000 0.503 196 G N 2.593 111.445 108.800 0.088 0.000 2.199 196 G HA2 -0.196 3.735 3.960 -0.048 0.000 0.254 196 G HA3 -0.196 3.735 3.960 -0.048 0.000 0.254 196 G C 0.421 175.412 174.900 0.152 0.000 0.982 196 G CA -0.027 45.119 45.100 0.077 0.000 0.632 196 G HN 1.142 nan 8.290 nan 0.000 0.529 197 G N 0.659 109.563 108.800 0.175 0.000 2.606 197 G HA2 0.584 4.515 3.960 -0.048 0.000 0.252 197 G HA3 0.584 4.515 3.960 -0.048 0.000 0.252 197 G C -2.014 173.026 174.900 0.235 0.000 1.206 197 G CA -0.233 44.982 45.100 0.193 0.000 0.861 197 G HN 0.352 nan 8.290 nan 0.000 0.561 198 P HA 0.298 nan 4.420 nan 0.000 0.292 198 P C -1.377 176.099 177.300 0.293 0.000 1.283 198 P CA -0.654 62.602 63.100 0.260 0.000 0.835 198 P CB 1.579 33.410 31.700 0.217 0.000 1.017 199 F N 5.070 125.126 119.950 0.176 0.000 2.361 199 F HA 0.371 4.870 4.527 -0.048 0.000 0.364 199 F C -0.383 175.494 175.800 0.129 0.000 1.120 199 F CA -0.481 57.582 58.000 0.105 0.000 1.102 199 F CB 0.526 39.506 39.000 -0.034 0.000 1.183 199 F HN 0.155 nan 8.300 nan 0.000 0.476 200 V N 4.518 124.378 119.914 -0.091 0.000 2.919 200 V HA 0.720 4.811 4.120 -0.048 0.000 0.316 200 V C -0.628 175.507 176.094 0.068 0.000 1.077 200 V CA -0.990 61.362 62.300 0.087 0.000 0.977 200 V CB 2.039 33.973 31.823 0.186 0.000 1.039 200 V HN 0.810 nan 8.190 nan 0.000 0.441 201 M N 2.387 122.097 119.600 0.184 0.000 2.518 201 M HA 0.537 4.988 4.480 -0.048 0.000 0.300 201 M C -0.820 175.420 176.300 -0.100 0.000 1.175 201 M CA -0.567 54.766 55.300 0.055 0.000 0.890 201 M CB 2.738 35.355 32.600 0.029 0.000 1.710 201 M HN 0.742 nan 8.290 nan 0.000 0.453 202 K N 1.315 121.405 120.400 -0.517 0.000 2.264 202 K HA 0.333 4.624 4.320 -0.048 0.000 0.277 202 K C 0.299 176.672 176.600 -0.379 0.000 1.067 202 K CA -0.144 55.629 56.287 -0.857 0.000 0.900 202 K CB 1.318 32.928 32.500 -1.484 0.000 1.124 202 K HN 0.771 nan 8.250 nan 0.000 0.469 203 S N 3.871 119.467 115.700 -0.173 0.000 2.154 203 S HA -0.165 4.276 4.470 -0.048 0.000 0.154 203 S C 0.841 175.365 174.600 -0.126 0.000 1.392 203 S CA 1.369 59.519 58.200 -0.084 0.000 2.418 203 S CB -0.240 62.987 63.200 0.045 0.000 0.325 203 S HN 0.997 nan 8.310 nan 0.000 0.348 204 N N 2.090 120.786 118.700 -0.006 0.000 2.244 204 N HA -0.304 4.407 4.740 -0.048 0.000 0.237 204 N C -0.181 175.324 175.510 -0.007 0.000 1.246 204 N CA 1.509 54.563 53.050 0.008 0.000 0.797 204 N CB -2.429 36.085 38.487 0.046 0.000 1.197 204 N HN 0.644 nan 8.380 nan 0.000 0.608 205 N N -1.624 117.047 118.700 -0.048 0.000 2.708 205 N HA -0.220 4.491 4.740 -0.048 0.000 0.249 205 N C -0.864 174.579 175.510 -0.111 0.000 1.097 205 N CA 1.293 54.282 53.050 -0.101 0.000 0.710 205 N CB -0.870 37.581 38.487 -0.061 0.000 1.032 205 N HN 0.705 nan 8.380 nan 0.000 0.551 206 R N -0.981 119.463 120.500 -0.094 0.000 2.787 206 R HA 0.431 4.742 4.340 -0.048 0.000 0.271 206 R C -0.336 175.819 176.300 -0.242 0.000 0.993 206 R CA -0.612 55.415 56.100 -0.122 0.000 0.993 206 R CB 0.847 31.054 30.300 -0.156 0.000 1.155 206 R HN 0.031 nan 8.270 nan 0.000 0.486 207 W N 1.331 122.494 121.300 -0.228 0.000 2.322 207 W HA 0.290 4.925 4.660 -0.042 0.000 0.307 207 W C -0.496 175.682 176.519 -0.569 0.000 1.220 207 W CA 0.034 57.210 57.345 -0.282 0.000 1.210 207 W CB 0.545 29.830 29.460 -0.292 0.000 1.223 207 W HN 0.391 nan 8.180 nan 0.000 0.511 208 Y N 1.338 121.629 120.300 -0.014 0.000 2.429 208 Y HA 0.223 4.745 4.550 -0.047 0.000 0.342 208 Y C 0.190 176.068 175.900 -0.037 0.000 1.004 208 Y CA -1.279 56.786 58.100 -0.058 0.000 1.075 208 Y CB 1.801 40.240 38.460 -0.034 0.000 1.214 208 Y HN 0.293 nan 8.280 nan 0.000 0.455 209 Q N 3.321 123.177 119.800 0.093 0.000 2.377 209 Q HA 0.204 4.515 4.340 -0.048 0.000 0.249 209 Q C -0.035 176.104 176.000 0.231 0.000 1.005 209 Q CA -0.374 55.502 55.803 0.122 0.000 0.912 209 Q CB 0.589 29.359 28.738 0.054 0.000 1.223 209 Q HN 0.756 nan 8.270 nan 0.000 0.459 210 M N 1.830 121.604 119.600 0.290 0.000 2.486 210 M HA 0.289 4.740 4.480 -0.048 0.000 0.264 210 M C 0.725 177.250 176.300 0.375 0.000 1.125 210 M CA 0.524 55.974 55.300 0.250 0.000 1.144 210 M CB 0.156 32.841 32.600 0.142 0.000 1.353 210 M HN 0.558 nan 8.290 nan 0.000 0.466 211 G N 0.217 109.323 108.800 0.510 0.000 2.725 211 G HA2 0.738 4.669 3.960 -0.048 0.000 0.288 211 G HA3 0.738 4.669 3.960 -0.048 0.000 0.288 211 G C -1.485 173.653 174.900 0.396 0.000 1.399 211 G CA -0.625 44.768 45.100 0.488 0.000 0.859 211 G HN 0.125 nan 8.290 nan 0.000 0.479 212 I N 0.495 121.263 120.570 0.329 0.000 2.465 212 I HA 0.274 4.415 4.170 -0.048 0.000 0.291 212 I C 0.022 176.298 176.117 0.266 0.000 1.014 212 I CA -1.101 60.378 61.300 0.297 0.000 1.093 212 I CB 2.337 40.475 38.000 0.229 0.000 1.267 212 I HN 0.128 nan 8.210 nan 0.000 0.431 213 V N 4.977 125.050 119.914 0.265 0.000 2.475 213 V HA -0.060 4.031 4.120 -0.048 0.000 0.292 213 V C 0.911 177.050 176.094 0.075 0.000 1.003 213 V CA 0.821 63.154 62.300 0.056 0.000 1.120 213 V CB 0.596 32.498 31.823 0.131 0.000 0.937 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.277 120.941 115.700 -0.060 0.000 3.066 214 S HA 0.331 4.772 4.470 -0.048 0.000 0.235 214 S C -0.010 174.710 174.600 0.199 0.000 0.995 214 S CA 0.029 58.353 58.200 0.205 0.000 0.835 214 S CB 0.529 63.863 63.200 0.223 0.000 0.814 214 S HN 0.886 nan 8.310 nan 0.000 0.594 215 W N -0.191 121.048 121.300 -0.101 0.000 2.989 215 W HA 0.619 5.249 4.660 -0.049 0.000 0.344 215 W C -0.690 175.828 176.519 -0.002 0.000 1.233 215 W CA -0.577 56.708 57.345 -0.100 0.000 1.187 215 W CB 0.352 29.723 29.460 -0.148 0.000 1.443 215 W HN 0.500 nan 8.180 nan 0.000 0.573 216 G N 0.497 109.471 108.800 0.290 0.000 2.523 216 G HA2 0.479 4.410 3.960 -0.048 0.000 0.291 216 G HA3 0.479 4.410 3.960 -0.048 0.000 0.291 216 G C -1.975 173.101 174.900 0.295 0.000 1.450 216 G CA -0.868 44.348 45.100 0.194 0.000 0.790 216 G HN 0.506 nan 8.290 nan 0.000 0.496 220 c N 0.641 119.262 118.600 0.035 0.000 3.236 220 c HA 0.767 5.308 4.570 -0.048 0.000 0.208 220 c C 0.007 174.109 174.090 0.020 0.000 1.879 220 c CA -0.671 55.677 56.329 0.031 0.000 1.262 220 c CB -1.239 41.295 42.510 0.041 0.000 2.186 220 c HN 0.630 nan 8.230 nan 0.000 0.552 221 R N 0.150 120.630 120.500 -0.033 0.000 3.513 221 R HA 0.162 4.473 4.340 -0.048 0.000 0.243 221 R C -2.071 174.178 176.300 -0.085 0.000 1.033 221 R CA -0.700 55.377 56.100 -0.039 0.000 1.083 221 R CB 0.825 31.111 30.300 -0.023 0.000 1.246 221 R HN 0.177 nan 8.270 nan 0.000 0.526 222 D N 0.515 120.880 120.400 -0.059 0.000 2.506 222 D HA 0.220 4.831 4.640 -0.048 0.000 0.234 222 D C 1.431 177.672 176.300 -0.098 0.000 1.143 222 D CA 2.399 56.357 54.000 -0.070 0.000 0.871 222 D CB 0.603 41.388 40.800 -0.025 0.000 1.190 222 D HN 0.747 nan 8.370 nan 0.000 0.459 223 G N 1.299 110.010 108.800 -0.149 0.000 2.184 223 G HA2 -0.274 3.657 3.960 -0.048 0.000 0.264 223 G HA3 -0.274 3.657 3.960 -0.048 0.000 0.264 223 G C 0.325 175.086 174.900 -0.232 0.000 0.975 223 G CA 0.336 45.368 45.100 -0.115 0.000 0.642 223 G HN 0.437 nan 8.290 nan 0.000 0.536 224 K N -0.609 119.550 120.400 -0.402 0.000 2.221 224 K HA 0.729 5.020 4.320 -0.048 0.000 0.243 224 K C -0.960 175.185 176.600 -0.759 0.000 0.968 224 K CA -0.634 55.454 56.287 -0.332 0.000 0.846 224 K CB 1.731 34.180 32.500 -0.085 0.000 1.141 224 K HN 0.199 nan 8.250 nan 0.000 0.434 225 Y N -1.409 118.867 120.300 -0.040 0.000 2.545 225 Y HA 0.389 4.909 4.550 -0.048 0.000 0.348 225 Y C 0.704 176.417 175.900 -0.312 0.000 1.002 225 Y CA -1.092 56.892 58.100 -0.193 0.000 1.039 225 Y CB 2.012 40.268 38.460 -0.339 0.000 1.271 225 Y HN 0.706 nan 8.280 nan 0.000 0.467 226 G N 1.204 109.921 108.800 -0.138 0.000 2.415 226 G HA2 0.471 4.402 3.960 -0.048 0.000 0.269 226 G HA3 0.471 4.402 3.960 -0.048 0.000 0.269 226 G C -1.431 173.060 174.900 -0.682 0.000 1.209 226 G CA -0.183 44.738 45.100 -0.298 0.000 0.835 226 G HN 0.341 nan 8.290 nan 0.000 0.534 227 F N 0.241 119.652 119.950 -0.899 0.000 2.450 227 F HA 0.543 5.041 4.527 -0.049 0.000 0.332 227 F C -0.443 174.711 175.800 -1.077 0.000 1.093 227 F CA -0.409 57.002 58.000 -0.981 0.000 1.003 227 F CB 2.041 40.088 39.000 -1.589 0.000 1.151 227 F HN 0.319 nan 8.300 nan 0.000 0.474 228 Y N 0.100 120.061 120.300 -0.564 0.000 2.425 228 Y HA 0.361 4.882 4.550 -0.050 0.000 0.344 228 Y C 0.169 175.850 175.900 -0.364 0.000 0.969 228 Y CA -1.333 56.396 58.100 -0.618 0.000 1.052 228 Y CB 1.777 39.428 38.460 -1.348 0.000 1.215 228 Y HN 0.438 nan 8.280 nan 0.000 0.451 229 T N 3.093 117.683 114.554 0.059 0.000 2.902 229 T HA -0.074 4.247 4.350 -0.048 0.000 0.301 229 T C -0.140 174.747 174.700 0.312 0.000 1.012 229 T CA 0.125 62.341 62.100 0.193 0.000 1.151 229 T CB -0.205 68.787 68.868 0.206 0.000 0.946 229 T HN 0.451 nan 8.240 nan 0.000 0.542 230 H N 4.487 123.731 119.070 0.290 0.000 3.067 230 H HA 0.176 4.703 4.556 -0.048 0.000 0.265 230 H C 1.021 176.515 175.328 0.276 0.000 1.234 230 H CA -0.617 55.657 56.048 0.377 0.000 1.452 230 H CB -0.072 29.876 29.762 0.309 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 5.879 126.066 119.914 0.455 0.000 2.332 231 V HA -0.289 3.803 4.120 -0.048 0.000 0.248 231 V C 2.222 178.530 176.094 0.356 0.000 1.055 231 V CA 1.909 64.427 62.300 0.363 0.000 1.038 231 V CB -0.893 31.119 31.823 0.314 0.000 0.651 231 V HN 0.614 nan 8.190 nan 0.000 0.450 232 F N 1.213 121.367 119.950 0.340 0.000 2.171 232 F HA -0.138 4.360 4.527 -0.049 0.000 0.300 232 F C 2.527 178.420 175.800 0.155 0.000 1.090 232 F CA 1.513 59.649 58.000 0.227 0.000 1.293 232 F CB -0.282 38.837 39.000 0.199 0.000 1.013 232 F HN -0.050 nan 8.300 nan 0.000 0.486 233 R N 0.444 120.904 120.500 -0.066 0.000 2.193 233 R HA -0.042 4.269 4.340 -0.048 0.000 0.229 233 R C 1.491 177.696 176.300 -0.158 0.000 1.110 233 R CA 1.061 56.993 56.100 -0.280 0.000 0.988 233 R CB -0.634 29.486 30.300 -0.299 0.000 0.871 233 R HN 0.395 nan 8.270 nan 0.000 0.458 234 L N -0.101 121.119 121.223 -0.004 0.000 2.910 234 L HA 0.181 4.492 4.340 -0.048 0.000 0.252 234 L C 1.697 178.675 176.870 0.179 0.000 1.195 234 L CA -0.240 54.697 54.840 0.161 0.000 1.003 234 L CB 0.296 42.512 42.059 0.262 0.000 1.328 234 L HN -0.160 nan 8.230 nan 0.000 0.540 235 K N 2.009 122.389 120.400 -0.032 0.000 2.063 235 K HA -0.194 4.098 4.320 -0.048 0.000 0.208 235 K C 2.416 178.996 176.600 -0.033 0.000 1.048 235 K CA 2.261 58.518 56.287 -0.050 0.000 0.928 235 K CB -0.114 32.249 32.500 -0.228 0.000 0.713 235 K HN 0.183 nan 8.250 nan 0.000 0.442 236 K N -0.019 120.350 120.400 -0.051 0.000 2.032 236 K HA -0.193 4.098 4.320 -0.048 0.000 0.209 236 K C 2.000 178.611 176.600 0.019 0.000 1.048 236 K CA 1.877 58.151 56.287 -0.023 0.000 0.927 236 K CB -1.655 30.838 32.500 -0.013 0.000 0.712 236 K HN 0.611 nan 8.250 nan 0.000 0.441 237 W N 0.673 121.922 121.300 -0.085 0.000 2.363 237 W HA -0.060 4.570 4.660 -0.049 0.000 0.296 237 W C 1.712 178.141 176.519 -0.149 0.000 1.212 237 W CA 1.630 58.890 57.345 -0.141 0.000 1.260 237 W CB -0.080 29.218 29.460 -0.271 0.000 1.131 237 W HN 0.261 nan 8.180 nan 0.000 0.530 238 I N 0.676 121.142 120.570 -0.174 0.000 2.179 238 I HA -0.372 3.769 4.170 -0.048 0.000 0.242 238 I C 2.578 178.395 176.117 -0.499 0.000 1.088 238 I CA 1.863 62.903 61.300 -0.433 0.000 1.357 238 I CB -0.797 37.131 38.000 -0.120 0.000 1.051 238 I HN 0.071 nan 8.210 nan 0.000 0.409 239 Q N 0.788 120.406 119.800 -0.303 0.000 2.050 239 Q HA -0.285 4.026 4.340 -0.048 0.000 0.202 239 Q C 2.159 177.963 176.000 -0.326 0.000 0.980 239 Q CA 1.980 57.620 55.803 -0.272 0.000 0.840 239 Q CB -0.320 28.326 28.738 -0.153 0.000 0.898 239 Q HN 0.437 nan 8.270 nan 0.000 0.424 240 K N 0.995 121.206 120.400 -0.315 0.000 2.009 240 K HA -0.166 4.126 4.320 -0.048 0.000 0.210 240 K C 1.890 178.248 176.600 -0.404 0.000 1.049 240 K CA 1.769 57.876 56.287 -0.299 0.000 0.929 240 K CB -0.536 31.834 32.500 -0.218 0.000 0.714 240 K HN 0.010 nan 8.250 nan 0.000 0.440 241 V N 1.028 120.568 119.914 -0.623 0.000 2.287 241 V HA -0.237 3.854 4.120 -0.048 0.000 0.248 241 V C 2.406 178.156 176.094 -0.573 0.000 1.053 241 V CA 2.124 64.049 62.300 -0.625 0.000 1.027 241 V CB -0.457 30.693 31.823 -1.121 0.000 0.646 241 V HN 0.342 nan 8.190 nan 0.000 0.447 242 I N -0.149 119.973 120.570 -0.747 0.000 2.617 242 I HA -0.128 4.014 4.170 -0.048 0.000 0.256 242 I C 2.062 177.976 176.117 -0.337 0.000 1.167 242 I CA 1.003 61.849 61.300 -0.757 0.000 1.469 242 I CB -0.343 37.094 38.000 -0.937 0.000 1.098 242 I HN 0.296 nan 8.210 nan 0.000 0.436 243 D N 0.372 120.589 120.400 -0.304 0.000 2.091 243 D HA -0.174 4.437 4.640 -0.048 0.000 0.199 243 D C 2.038 178.208 176.300 -0.217 0.000 0.980 243 D CA 1.018 54.895 54.000 -0.205 0.000 0.831 243 D CB -0.359 40.329 40.800 -0.186 0.000 0.987 243 D HN 0.323 nan 8.370 nan 0.000 0.460 244 Q N -0.486 119.106 119.800 -0.347 0.000 1.985 244 Q HA -0.146 4.166 4.340 -0.048 0.000 0.207 244 Q C 1.574 177.252 176.000 -0.537 0.000 0.996 244 Q CA 1.469 56.925 55.803 -0.578 0.000 0.851 244 Q CB -0.145 27.973 28.738 -1.034 0.000 0.921 244 Q HN 0.294 nan 8.270 nan 0.000 0.418 245 F N -0.044 119.883 119.950 -0.038 0.000 2.732 245 F HA 0.249 4.748 4.527 -0.048 0.000 0.303 245 F C 1.295 177.231 175.800 0.226 0.000 1.110 245 F CA -0.258 57.808 58.000 0.111 0.000 1.355 245 F CB -0.225 38.879 39.000 0.173 0.000 1.081 245 F HN 0.044 nan 8.300 nan 0.000 0.565 246 G N 0.000 108.954 108.800 0.256 0.000 5.446 246 G HA2 0.000 3.931 3.960 -0.048 0.000 0.244 246 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 246 G CA 0.000 45.300 45.100 0.334 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925