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 1bsw_1_A DATA FIRST_RESID 4 DATA SEQUENCE FQRYMEIVIV VDHSMVKKYN GDSDSIKAWV YEMINTITES YSYLKIDISL DATA SEQUENCE SGLEIWSGKD LIDVEASAGN TLKSFGEWRA KDLIHRISHD NAQLLTATDF DATA SEQUENCE DGATIGLAYV ASMcNPKRSV GVIQDHSSVN RLVAITLAHE MAHNLGVSHD DATA SEQUENCE EGScScGGKS cIMSPSISDE TIKYFSDcSY IQCRDYIAKE NPPcILN 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.767 175.800 -0.055 0.000 0.967 4 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 4 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 5 Q N 3.173 123.046 119.800 0.121 0.000 2.349 5 Q HA 0.405 4.748 4.340 0.006 0.000 0.287 5 Q C -0.504 175.342 176.000 -0.257 0.000 1.044 5 Q CA 0.499 56.234 55.803 -0.114 0.000 0.918 5 Q CB 0.573 29.227 28.738 -0.139 0.000 1.242 5 Q HN 0.383 nan 8.270 nan 0.000 0.405 6 R N 2.785 123.040 120.500 -0.409 0.000 2.803 6 R HA 0.440 4.783 4.340 0.006 0.000 0.276 6 R C -1.227 174.697 176.300 -0.627 0.000 0.978 6 R CA -0.681 55.216 56.100 -0.338 0.000 0.939 6 R CB 1.216 31.442 30.300 -0.123 0.000 1.179 6 R HN 0.647 nan 8.270 nan 0.000 0.472 7 Y N 0.778 121.078 120.300 0.000 0.000 2.350 7 Y HA 0.504 5.058 4.550 0.006 0.000 0.338 7 Y C 0.359 176.247 175.900 -0.019 0.000 0.961 7 Y CA -0.544 57.552 58.100 -0.008 0.000 1.100 7 Y CB 1.995 40.452 38.460 -0.006 0.000 1.179 7 Y HN 0.283 nan 8.280 nan 0.000 0.454 8 M N 3.625 123.261 119.600 0.060 0.000 2.043 8 M HA 0.364 4.848 4.480 0.006 0.000 0.322 8 M C -1.230 175.088 176.300 0.030 0.000 0.962 8 M CA -0.358 54.950 55.300 0.014 0.000 0.927 8 M CB 0.840 33.391 32.600 -0.082 0.000 1.466 8 M HN 0.698 nan 8.290 nan 0.000 0.412 9 E N 6.055 126.291 120.200 0.059 0.000 2.105 9 E HA 0.357 4.710 4.350 0.006 0.000 0.285 9 E C -0.689 175.970 176.600 0.097 0.000 1.055 9 E CA -0.246 56.198 56.400 0.074 0.000 0.843 9 E CB 0.738 30.489 29.700 0.084 0.000 1.067 9 E HN 0.644 nan 8.360 nan 0.000 0.398 10 I N -0.738 119.871 120.570 0.066 0.000 2.797 10 I HA 0.676 4.849 4.170 0.006 0.000 0.307 10 I C -0.797 175.330 176.117 0.017 0.000 1.033 10 I CA -1.225 60.114 61.300 0.064 0.000 1.071 10 I CB 1.765 39.783 38.000 0.030 0.000 1.255 10 I HN 0.086 nan 8.210 nan 0.000 0.445 11 V N 5.584 125.472 119.914 -0.042 0.000 2.531 11 V HA 0.449 4.572 4.120 0.006 0.000 0.301 11 V C -0.232 175.858 176.094 -0.007 0.000 1.034 11 V CA -0.530 61.707 62.300 -0.106 0.000 0.865 11 V CB 1.789 33.376 31.823 -0.393 0.000 0.995 11 V HN 0.478 nan 8.190 nan 0.000 0.424 12 I N 5.364 125.939 120.570 0.008 0.000 2.336 12 I HA 0.433 4.607 4.170 0.006 0.000 0.292 12 I C -0.024 176.071 176.117 -0.036 0.000 0.991 12 I CA -0.479 60.825 61.300 0.006 0.000 1.227 12 I CB 1.702 39.697 38.000 -0.007 0.000 1.366 12 I HN 0.231 nan 8.210 nan 0.000 0.466 13 V N 7.291 127.159 119.914 -0.078 0.000 2.417 13 V HA 0.397 4.520 4.120 0.006 0.000 0.291 13 V C 0.056 175.888 176.094 -0.438 0.000 1.024 13 V CA -0.744 61.390 62.300 -0.277 0.000 0.861 13 V CB 2.148 33.827 31.823 -0.241 0.000 0.985 13 V HN 0.404 nan 8.190 nan 0.000 0.436 14 V N 5.139 124.783 119.914 -0.450 0.000 2.370 14 V HA 0.336 4.460 4.120 0.006 0.000 0.283 14 V C 0.044 175.908 176.094 -0.384 0.000 1.023 14 V CA -0.728 61.375 62.300 -0.327 0.000 0.857 14 V CB 1.612 33.325 31.823 -0.182 0.000 0.985 14 V HN 1.041 nan 8.190 nan 0.000 0.443 15 D N 2.690 122.931 120.400 -0.266 0.000 2.414 15 D HA 0.013 4.656 4.640 0.006 0.000 0.251 15 D C 1.085 177.491 176.300 0.178 0.000 1.252 15 D CA -0.167 53.831 54.000 -0.004 0.000 0.999 15 D CB 0.548 41.389 40.800 0.068 0.000 1.093 15 D HN 0.479 nan 8.370 nan 0.000 0.515 16 H N -0.788 118.398 119.070 0.192 0.000 2.389 16 H HA -0.090 4.470 4.556 0.006 0.000 0.299 16 H C 2.021 177.386 175.328 0.061 0.000 1.081 16 H CA 2.429 58.551 56.048 0.123 0.000 1.345 16 H CB -0.133 29.696 29.762 0.111 0.000 1.393 16 H HN 0.417 nan 8.280 nan 0.000 0.520 17 S N -0.601 115.118 115.700 0.031 0.000 2.399 17 S HA -0.178 4.295 4.470 0.006 0.000 0.231 17 S C 2.193 176.746 174.600 -0.078 0.000 1.022 17 S CA 1.274 59.435 58.200 -0.065 0.000 0.983 17 S CB -0.241 62.938 63.200 -0.036 0.000 0.803 17 S HN 0.294 nan 8.310 nan 0.000 0.480 18 M N 1.237 120.826 119.600 -0.019 0.000 2.132 18 M HA 0.014 4.497 4.480 0.006 0.000 0.263 18 M C 2.320 178.676 176.300 0.094 0.000 1.065 18 M CA 1.039 56.373 55.300 0.057 0.000 1.122 18 M CB -1.181 31.452 32.600 0.054 0.000 1.365 18 M HN 0.289 nan 8.290 nan 0.000 0.411 19 V N 0.520 120.435 119.914 0.000 0.000 2.490 19 V HA -0.280 3.844 4.120 0.006 0.000 0.250 19 V C 2.222 178.267 176.094 -0.083 0.000 1.061 19 V CA 1.623 63.913 62.300 -0.017 0.000 1.064 19 V CB -0.715 31.101 31.823 -0.011 0.000 0.670 19 V HN 0.478 nan 8.190 nan 0.000 0.461 20 K N 0.209 120.491 120.400 -0.197 0.000 2.062 20 K HA -0.145 4.179 4.320 0.006 0.000 0.205 20 K C 2.261 178.766 176.600 -0.159 0.000 1.051 20 K CA 1.187 57.356 56.287 -0.196 0.000 0.941 20 K CB -0.230 32.126 32.500 -0.240 0.000 0.719 20 K HN 0.326 nan 8.250 nan 0.000 0.440 21 K N 0.596 120.889 120.400 -0.178 0.000 2.113 21 K HA -0.177 4.146 4.320 0.006 0.000 0.208 21 K C 0.770 177.087 176.600 -0.472 0.000 1.047 21 K CA 1.508 57.603 56.287 -0.320 0.000 0.928 21 K CB -0.010 32.268 32.500 -0.371 0.000 0.716 21 K HN 0.173 nan 8.250 nan 0.000 0.446 22 Y N 0.813 121.011 120.300 -0.171 0.000 2.583 22 Y HA 0.185 4.737 4.550 0.004 0.000 0.294 22 Y C -0.243 175.582 175.900 -0.125 0.000 1.170 22 Y CA -0.237 57.763 58.100 -0.168 0.000 1.265 22 Y CB -0.224 38.128 38.460 -0.180 0.000 1.119 22 Y HN 0.197 nan 8.280 nan 0.000 0.522 23 N N 0.119 118.789 118.700 -0.050 0.000 2.696 23 N HA -0.248 4.496 4.740 0.006 0.000 0.249 23 N C 1.221 176.724 175.510 -0.011 0.000 1.090 23 N CA 0.929 53.953 53.050 -0.043 0.000 0.716 23 N CB -1.117 37.339 38.487 -0.051 0.000 1.020 23 N HN 0.661 nan 8.380 nan 0.000 0.548 24 G N -0.524 108.277 108.800 0.003 0.000 2.155 24 G HA2 -0.344 3.619 3.960 0.006 0.000 0.257 24 G HA3 -0.344 3.619 3.960 0.006 0.000 0.257 24 G C -0.246 174.664 174.900 0.017 0.000 0.983 24 G CA 0.296 45.404 45.100 0.013 0.000 0.676 24 G HN 0.599 nan 8.290 nan 0.000 0.528 25 D N 0.743 121.156 120.400 0.022 0.000 2.470 25 D HA 0.511 5.155 4.640 0.006 0.000 0.226 25 D C 1.666 177.953 176.300 -0.022 0.000 1.196 25 D CA 0.393 54.397 54.000 0.007 0.000 0.979 25 D CB 0.092 40.901 40.800 0.015 0.000 1.059 25 D HN 0.102 nan 8.370 nan 0.000 0.515 26 S N 2.134 117.821 115.700 -0.022 0.000 2.387 26 S HA -0.170 4.304 4.470 0.006 0.000 0.230 26 S C 1.301 175.853 174.600 -0.080 0.000 1.035 26 S CA 0.900 59.072 58.200 -0.047 0.000 1.014 26 S CB 0.123 63.311 63.200 -0.019 0.000 0.836 26 S HN 0.553 nan 8.310 nan 0.000 0.466 27 D N 0.537 120.905 120.400 -0.055 0.000 2.144 27 D HA -0.027 4.617 4.640 0.006 0.000 0.200 27 D C 2.146 178.396 176.300 -0.084 0.000 0.978 27 D CA 0.805 54.769 54.000 -0.060 0.000 0.833 27 D CB -0.427 40.361 40.800 -0.020 0.000 0.961 27 D HN 0.334 nan 8.370 nan 0.000 0.470 28 S N 0.113 115.770 115.700 -0.072 0.000 2.368 28 S HA -0.099 4.374 4.470 0.006 0.000 0.225 28 S C 2.151 176.635 174.600 -0.193 0.000 1.030 28 S CA 0.575 58.728 58.200 -0.078 0.000 0.999 28 S CB -0.192 62.992 63.200 -0.028 0.000 0.844 28 S HN 0.159 nan 8.310 nan 0.000 0.459 29 I N 1.102 121.506 120.570 -0.277 0.000 2.179 29 I HA -0.188 3.986 4.170 0.006 0.000 0.242 29 I C 2.620 178.562 176.117 -0.291 0.000 1.088 29 I CA 1.279 62.346 61.300 -0.388 0.000 1.357 29 I CB -0.284 37.527 38.000 -0.316 0.000 1.051 29 I HN 0.260 nan 8.210 nan 0.000 0.409 30 K N 0.823 121.028 120.400 -0.325 0.000 2.026 30 K HA -0.166 4.157 4.320 0.006 0.000 0.208 30 K C 2.278 178.491 176.600 -0.644 0.000 1.048 30 K CA 1.590 57.510 56.287 -0.612 0.000 0.929 30 K CB -0.298 31.847 32.500 -0.591 0.000 0.713 30 K HN 0.318 nan 8.250 nan 0.000 0.439 31 A N 1.337 124.002 122.820 -0.258 0.000 1.933 31 A HA -0.198 4.125 4.320 0.006 0.000 0.218 31 A C 1.915 179.521 177.584 0.036 0.000 1.175 31 A CA 1.085 53.098 52.037 -0.041 0.000 0.628 31 A CB -0.902 18.121 19.000 0.039 0.000 0.814 31 A HN 0.613 nan 8.150 nan 0.000 0.444 32 W N 0.522 121.694 121.300 -0.212 0.000 2.355 32 W HA -0.166 4.496 4.660 0.003 0.000 0.309 32 W C 1.821 178.254 176.519 -0.144 0.000 1.206 32 W CA 2.017 59.253 57.345 -0.182 0.000 1.284 32 W CB -0.133 29.140 29.460 -0.312 0.000 1.145 32 W HN 0.206 nan 8.180 nan 0.000 0.502 33 V N 0.415 120.260 119.914 -0.114 0.000 2.358 33 V HA -0.336 3.787 4.120 0.006 0.000 0.246 33 V C 2.129 178.216 176.094 -0.012 0.000 1.047 33 V CA 1.776 63.992 62.300 -0.141 0.000 1.035 33 V CB -1.290 30.451 31.823 -0.138 0.000 0.658 33 V HN 0.108 nan 8.190 nan 0.000 0.452 34 Y N 0.611 120.864 120.300 -0.077 0.000 2.165 34 Y HA -0.212 4.340 4.550 0.004 0.000 0.286 34 Y C 2.588 178.435 175.900 -0.087 0.000 1.155 34 Y CA 1.613 59.676 58.100 -0.063 0.000 1.164 34 Y CB -0.845 37.595 38.460 -0.033 0.000 0.978 34 Y HN 0.337 nan 8.280 nan 0.000 0.513 35 E N -0.103 120.124 120.200 0.045 0.000 2.110 35 E HA -0.165 4.188 4.350 0.006 0.000 0.193 35 E C 2.173 178.697 176.600 -0.127 0.000 0.988 35 E CA 1.191 57.557 56.400 -0.056 0.000 0.804 35 E CB -0.312 29.323 29.700 -0.108 0.000 0.745 35 E HN 0.424 nan 8.360 nan 0.000 0.458 36 M N -0.434 119.048 119.600 -0.196 0.000 2.132 36 M HA -0.130 4.354 4.480 0.006 0.000 0.263 36 M C 1.730 177.981 176.300 -0.081 0.000 1.065 36 M CA 0.882 56.063 55.300 -0.197 0.000 1.122 36 M CB -0.157 32.293 32.600 -0.249 0.000 1.365 36 M HN 0.169 nan 8.290 nan 0.000 0.411 37 I N 0.461 121.013 120.570 -0.030 0.000 2.226 37 I HA -0.279 3.895 4.170 0.006 0.000 0.245 37 I C 2.065 178.181 176.117 -0.001 0.000 1.100 37 I CA 1.561 62.865 61.300 0.007 0.000 1.374 37 I CB -1.675 36.346 38.000 0.035 0.000 1.057 37 I HN 0.383 nan 8.210 nan 0.000 0.413 38 N N 0.699 119.390 118.700 -0.015 0.000 2.069 38 N HA -0.175 4.568 4.740 0.006 0.000 0.191 38 N C 1.774 177.274 175.510 -0.017 0.000 1.031 38 N CA 2.260 55.300 53.050 -0.018 0.000 0.852 38 N CB -0.060 38.415 38.487 -0.020 0.000 1.018 38 N HN 0.235 nan 8.380 nan 0.000 0.423 39 T N 0.945 115.476 114.554 -0.039 0.000 2.674 39 T HA -0.128 4.225 4.350 0.006 0.000 0.265 39 T C 1.894 176.581 174.700 -0.022 0.000 1.039 39 T CA 1.626 63.695 62.100 -0.052 0.000 1.150 39 T CB -0.479 68.329 68.868 -0.101 0.000 0.864 39 T HN 0.541 nan 8.240 nan 0.000 0.427 40 I N 0.051 120.630 120.570 0.014 0.000 2.614 40 I HA -0.071 4.102 4.170 0.006 0.000 0.258 40 I C 2.175 178.413 176.117 0.201 0.000 1.189 40 I CA 1.152 62.522 61.300 0.117 0.000 1.462 40 I CB -0.820 37.298 38.000 0.196 0.000 1.092 40 I HN 0.067 nan 8.210 nan 0.000 0.442 41 T N 0.975 115.592 114.554 0.104 0.000 2.746 41 T HA -0.222 4.131 4.350 0.006 0.000 0.267 41 T C 1.751 176.466 174.700 0.025 0.000 1.039 41 T CA 2.072 64.219 62.100 0.078 0.000 1.142 41 T CB -0.275 68.607 68.868 0.024 0.000 0.866 41 T HN 0.576 nan 8.240 nan 0.000 0.444 42 E N 0.676 120.866 120.200 -0.017 0.000 2.047 42 E HA -0.121 4.232 4.350 0.006 0.000 0.191 42 E C 2.343 178.792 176.600 -0.252 0.000 0.987 42 E CA 1.263 57.584 56.400 -0.132 0.000 0.799 42 E CB -0.046 29.665 29.700 0.019 0.000 0.752 42 E HN 0.382 nan 8.360 nan 0.000 0.449 43 S N -0.091 115.617 115.700 0.013 0.000 2.370 43 S HA -0.178 4.295 4.470 0.006 0.000 0.226 43 S C 1.710 176.380 174.600 0.116 0.000 1.033 43 S CA 1.287 59.568 58.200 0.134 0.000 1.011 43 S CB -0.454 62.718 63.200 -0.046 0.000 0.852 43 S HN 0.377 nan 8.310 nan 0.000 0.457 44 Y N 2.216 122.607 120.300 0.151 0.000 2.395 44 Y HA -0.075 4.478 4.550 0.006 0.000 0.293 44 Y C 2.909 178.789 175.900 -0.033 0.000 1.123 44 Y CA 0.828 58.997 58.100 0.115 0.000 1.227 44 Y CB -0.518 37.989 38.460 0.078 0.000 1.012 44 Y HN 0.374 nan 8.280 nan 0.000 0.552 45 S N -0.893 114.765 115.700 -0.070 0.000 2.419 45 S HA -0.239 4.235 4.470 0.006 0.000 0.233 45 S C 1.485 176.039 174.600 -0.076 0.000 1.016 45 S CA 1.267 59.380 58.200 -0.146 0.000 0.974 45 S CB -0.936 62.095 63.200 -0.282 0.000 0.786 45 S HN 0.440 nan 8.310 nan 0.000 0.492 46 Y N 0.679 121.059 120.300 0.132 0.000 2.561 46 Y HA 0.369 4.922 4.550 0.004 0.000 0.291 46 Y C 1.477 177.490 175.900 0.187 0.000 1.141 46 Y CA -0.524 57.656 58.100 0.133 0.000 1.303 46 Y CB -0.465 38.066 38.460 0.117 0.000 1.015 46 Y HN 0.265 nan 8.280 nan 0.000 0.547 47 L N -0.245 121.091 121.223 0.188 0.000 2.628 47 L HA 0.146 4.490 4.340 0.006 0.000 0.229 47 L C 0.446 177.273 176.870 -0.071 0.000 1.137 47 L CA -0.036 54.787 54.840 -0.028 0.000 0.909 47 L CB -0.546 41.401 42.059 -0.187 0.000 1.137 47 L HN -0.089 nan 8.230 nan 0.000 0.470 48 K N -0.189 120.225 120.400 0.024 0.000 3.117 48 K HA -0.157 4.167 4.320 0.006 0.000 0.269 48 K C -0.541 176.008 176.600 -0.085 0.000 1.098 48 K CA 0.676 56.951 56.287 -0.021 0.000 0.785 48 K CB -1.789 30.700 32.500 -0.018 0.000 1.242 48 K HN 0.219 nan 8.250 nan 0.000 0.491 49 I N 0.428 120.971 120.570 -0.045 0.000 2.410 49 I HA 0.172 4.345 4.170 0.006 0.000 0.286 49 I C -0.192 175.885 176.117 -0.066 0.000 1.009 49 I CA -1.015 60.239 61.300 -0.077 0.000 1.111 49 I CB 1.601 39.620 38.000 0.032 0.000 1.262 49 I HN -0.003 nan 8.210 nan 0.000 0.443 50 D N 7.411 127.707 120.400 -0.173 0.000 2.277 50 D HA 0.307 4.951 4.640 0.006 0.000 0.249 50 D C -0.458 175.833 176.300 -0.016 0.000 1.134 50 D CA -0.226 53.735 54.000 -0.064 0.000 0.863 50 D CB 1.100 41.888 40.800 -0.021 0.000 1.143 50 D HN 0.139 nan 8.370 nan 0.000 0.458 51 I N 2.751 123.319 120.570 -0.003 0.000 2.342 51 I HA 0.193 4.367 4.170 0.006 0.000 0.291 51 I C 0.154 176.281 176.117 0.016 0.000 1.010 51 I CA -0.424 60.862 61.300 -0.023 0.000 1.308 51 I CB 0.937 38.913 38.000 -0.041 0.000 1.400 51 I HN 0.227 nan 8.210 nan 0.000 0.488 52 S N 6.637 122.352 115.700 0.024 0.000 2.519 52 S HA 0.399 4.873 4.470 0.006 0.000 0.309 52 S C -0.372 174.240 174.600 0.020 0.000 1.100 52 S CA -0.536 57.682 58.200 0.029 0.000 1.059 52 S CB 1.806 65.035 63.200 0.049 0.000 1.008 52 S HN 0.432 nan 8.310 nan 0.000 0.478 53 L N 3.992 125.220 121.223 0.008 0.000 2.385 53 L HA 0.351 4.694 4.340 0.006 0.000 0.285 53 L C 0.988 177.871 176.870 0.021 0.000 1.125 53 L CA 0.609 55.458 54.840 0.016 0.000 0.890 53 L CB -0.156 41.910 42.059 0.012 0.000 1.251 53 L HN 0.668 nan 8.230 nan 0.000 0.445 54 S N 2.705 118.423 115.700 0.030 0.000 2.406 54 S HA 0.336 4.810 4.470 0.006 0.000 0.228 54 S C 0.772 175.390 174.600 0.029 0.000 1.020 54 S CA 0.644 58.865 58.200 0.035 0.000 0.965 54 S CB -0.094 63.143 63.200 0.061 0.000 0.798 54 S HN 0.855 nan 8.310 nan 0.000 0.488 55 G N 0.175 108.986 108.800 0.019 0.000 2.547 55 G HA2 0.523 4.487 3.960 0.006 0.000 0.291 55 G HA3 0.523 4.487 3.960 0.006 0.000 0.291 55 G C -2.414 172.507 174.900 0.035 0.000 1.471 55 G CA -0.702 44.416 45.100 0.030 0.000 0.798 55 G HN 0.115 nan 8.290 nan 0.000 0.504 56 L N 0.580 121.836 121.223 0.055 0.000 2.406 56 L HA 0.729 5.072 4.340 0.006 0.000 0.270 56 L C -0.392 176.494 176.870 0.027 0.000 0.982 56 L CA -0.774 54.088 54.840 0.037 0.000 0.843 56 L CB 1.734 43.830 42.059 0.061 0.000 1.225 56 L HN 0.699 nan 8.230 nan 0.000 0.412 57 E N 5.107 125.311 120.200 0.008 0.000 2.151 57 E HA 0.581 4.934 4.350 0.006 0.000 0.275 57 E C -1.320 175.242 176.600 -0.064 0.000 0.936 57 E CA -0.456 55.965 56.400 0.036 0.000 0.777 57 E CB 1.123 30.905 29.700 0.137 0.000 1.108 57 E HN 0.663 nan 8.360 nan 0.000 0.401 58 I N 4.410 124.995 120.570 0.025 0.000 2.389 58 I HA 0.220 4.393 4.170 0.006 0.000 0.288 58 I C -0.621 175.619 176.117 0.206 0.000 0.999 58 I CA -0.895 60.414 61.300 0.016 0.000 1.129 58 I CB 1.007 39.018 38.000 0.018 0.000 1.288 58 I HN 0.579 nan 8.210 nan 0.000 0.444 59 W N 5.730 127.046 121.300 0.026 0.000 1.664 59 W HA 0.163 4.827 4.660 0.007 0.000 0.428 59 W C 1.591 178.170 176.519 0.099 0.000 0.726 59 W CA -0.894 56.462 57.345 0.020 0.000 1.774 59 W CB -0.514 28.928 29.460 -0.030 0.000 1.801 59 W HN 0.625 nan 8.180 nan 0.000 0.243 60 S N -0.652 115.217 115.700 0.281 0.000 2.414 60 S HA -0.046 4.427 4.470 0.006 0.000 0.227 60 S C 2.023 176.734 174.600 0.185 0.000 1.022 60 S CA 1.098 59.450 58.200 0.254 0.000 0.958 60 S CB -0.210 63.081 63.200 0.153 0.000 0.797 60 S HN 0.327 nan 8.310 nan 0.000 0.493 61 G N 2.394 111.220 108.800 0.043 0.000 2.425 61 G HA2 0.222 4.185 3.960 0.006 0.000 0.213 61 G HA3 0.222 4.185 3.960 0.006 0.000 0.213 61 G C 0.369 175.062 174.900 -0.346 0.000 1.201 61 G CA 0.649 45.698 45.100 -0.084 0.000 0.799 61 G HN 0.776 nan 8.290 nan 0.000 0.534 62 K N -0.680 119.502 120.400 -0.365 0.000 2.642 62 K HA 0.253 4.576 4.320 0.006 0.000 0.290 62 K C -2.146 174.245 176.600 -0.349 0.000 1.006 62 K CA -0.951 55.038 56.287 -0.496 0.000 0.869 62 K CB 0.863 33.163 32.500 -0.335 0.000 1.499 62 K HN -0.129 nan 8.250 nan 0.000 0.403 63 D N 0.986 121.224 120.400 -0.269 0.000 2.399 63 D HA 0.090 4.733 4.640 0.006 0.000 0.241 63 D C 0.592 176.411 176.300 -0.803 0.000 1.133 63 D CA -0.182 53.596 54.000 -0.370 0.000 0.890 63 D CB 0.875 41.629 40.800 -0.078 0.000 1.201 63 D HN 0.384 nan 8.370 nan 0.000 0.432 64 L N 1.550 121.785 121.223 -1.647 0.000 2.607 64 L HA 0.272 4.616 4.340 0.006 0.000 0.228 64 L C 0.624 177.059 176.870 -0.725 0.000 1.123 64 L CA 0.399 54.499 54.840 -1.233 0.000 0.890 64 L CB -0.607 40.471 42.059 -1.635 0.000 1.103 64 L HN 0.426 nan 8.230 nan 0.000 0.468 65 I N -5.984 114.257 120.570 -0.548 0.000 3.191 65 I HA 0.470 4.643 4.170 0.006 0.000 0.313 65 I C -1.154 174.938 176.117 -0.042 0.000 1.193 65 I CA -0.928 60.291 61.300 -0.134 0.000 0.968 65 I CB 2.149 40.200 38.000 0.086 0.000 1.262 65 I HN -0.314 nan 8.210 nan 0.000 0.456 66 D N 3.675 124.096 120.400 0.034 0.000 2.347 66 D HA 0.256 4.899 4.640 0.006 0.000 0.235 66 D C -0.184 176.179 176.300 0.105 0.000 1.149 66 D CA 0.019 54.050 54.000 0.052 0.000 0.850 66 D CB 2.144 42.974 40.800 0.049 0.000 1.061 66 D HN 0.498 nan 8.370 nan 0.000 0.487 67 V N 1.366 121.355 119.914 0.125 0.000 2.432 67 V HA 0.301 4.425 4.120 0.006 0.000 0.271 67 V C 0.014 176.196 176.094 0.147 0.000 1.046 67 V CA -0.316 62.083 62.300 0.164 0.000 0.945 67 V CB 0.889 32.822 31.823 0.183 0.000 0.992 67 V HN 0.313 nan 8.190 nan 0.000 0.471 68 E N 4.230 124.529 120.200 0.166 0.000 2.227 68 E HA 0.619 4.972 4.350 0.006 0.000 0.268 68 E C 1.068 177.803 176.600 0.225 0.000 0.990 68 E CA -0.347 56.141 56.400 0.147 0.000 0.856 68 E CB 1.965 31.728 29.700 0.104 0.000 1.159 68 E HN 0.828 nan 8.360 nan 0.000 0.401 69 A N 1.854 124.781 122.820 0.178 0.000 2.024 69 A HA -0.125 4.199 4.320 0.006 0.000 0.220 69 A C 1.428 179.147 177.584 0.226 0.000 1.164 69 A CA 1.047 53.215 52.037 0.217 0.000 0.643 69 A CB -0.136 18.933 19.000 0.115 0.000 0.806 69 A HN 0.371 nan 8.150 nan 0.000 0.451 70 S N -0.323 115.447 115.700 0.117 0.000 2.430 70 S HA 0.456 4.929 4.470 0.006 0.000 0.282 70 S C 1.245 175.793 174.600 -0.087 0.000 1.186 70 S CA 0.059 58.273 58.200 0.023 0.000 1.060 70 S CB 0.737 63.947 63.200 0.016 0.000 0.966 70 S HN 0.664 nan 8.310 nan 0.000 0.501 71 A N 5.274 127.919 122.820 -0.292 0.000 1.933 71 A HA 0.067 4.391 4.320 0.006 0.000 0.218 71 A C 2.145 179.516 177.584 -0.355 0.000 1.175 71 A CA 1.745 53.376 52.037 -0.676 0.000 0.628 71 A CB -1.340 17.150 19.000 -0.850 0.000 0.814 71 A HN 0.954 nan 8.150 nan 0.000 0.444 72 G N -0.177 108.496 108.800 -0.213 0.000 2.408 72 G HA2 -0.241 3.722 3.960 0.006 0.000 0.217 72 G HA3 -0.241 3.722 3.960 0.006 0.000 0.217 72 G C 1.400 176.257 174.900 -0.072 0.000 1.150 72 G CA 1.091 46.105 45.100 -0.144 0.000 0.776 72 G HN 0.531 nan 8.290 nan 0.000 0.542 73 N N 0.563 119.240 118.700 -0.038 0.000 2.106 73 N HA -0.071 4.673 4.740 0.006 0.000 0.188 73 N C 2.423 177.967 175.510 0.055 0.000 1.029 73 N CA 1.642 54.705 53.050 0.022 0.000 0.848 73 N CB -0.919 37.589 38.487 0.036 0.000 1.007 73 N HN 0.200 nan 8.380 nan 0.000 0.423 74 T N 1.915 116.493 114.554 0.039 0.000 2.720 74 T HA -0.128 4.226 4.350 0.006 0.000 0.268 74 T C 1.939 176.725 174.700 0.143 0.000 1.037 74 T CA 0.804 62.964 62.100 0.101 0.000 1.144 74 T CB -0.439 68.486 68.868 0.095 0.000 0.864 74 T HN 0.105 nan 8.240 nan 0.000 0.444 75 L N 1.569 122.817 121.223 0.043 0.000 1.989 75 L HA -0.057 4.286 4.340 0.006 0.000 0.211 75 L C 2.352 179.358 176.870 0.228 0.000 1.071 75 L CA 1.997 56.891 54.840 0.090 0.000 0.749 75 L CB -0.665 41.310 42.059 -0.140 0.000 0.890 75 L HN 0.117 nan 8.230 nan 0.000 0.431 76 K N -1.027 119.470 120.400 0.162 0.000 2.032 76 K HA -0.162 4.161 4.320 0.006 0.000 0.209 76 K C 2.072 178.826 176.600 0.257 0.000 1.048 76 K CA 1.784 58.219 56.287 0.246 0.000 0.927 76 K CB -0.214 32.388 32.500 0.169 0.000 0.712 76 K HN 0.414 nan 8.250 nan 0.000 0.441 77 S N 0.430 116.273 115.700 0.238 0.000 2.370 77 S HA -0.150 4.323 4.470 0.006 0.000 0.226 77 S C 1.523 176.357 174.600 0.389 0.000 1.033 77 S CA 1.310 59.669 58.200 0.264 0.000 1.011 77 S CB -0.442 62.896 63.200 0.229 0.000 0.852 77 S HN 0.393 nan 8.310 nan 0.000 0.457 78 F N 2.493 122.611 119.950 0.281 0.000 2.134 78 F HA 0.017 4.548 4.527 0.006 0.000 0.299 78 F C 2.279 178.331 175.800 0.420 0.000 1.097 78 F CA 1.219 59.450 58.000 0.384 0.000 1.264 78 F CB -1.084 38.093 39.000 0.295 0.000 1.001 78 F HN 0.202 nan 8.300 nan 0.000 0.479 79 G N -0.450 108.491 108.800 0.234 0.000 2.418 79 G HA2 -0.233 3.731 3.960 0.006 0.000 0.217 79 G HA3 -0.233 3.731 3.960 0.006 0.000 0.217 79 G C 1.566 176.483 174.900 0.028 0.000 1.158 79 G CA 0.797 45.940 45.100 0.070 0.000 0.771 79 G HN 0.446 nan 8.290 nan 0.000 0.545 80 E N -0.755 119.519 120.200 0.123 0.000 2.110 80 E HA -0.149 4.204 4.350 0.006 0.000 0.193 80 E C 2.012 178.665 176.600 0.089 0.000 0.988 80 E CA 0.939 57.394 56.400 0.091 0.000 0.804 80 E CB -0.225 29.550 29.700 0.125 0.000 0.745 80 E HN 0.662 nan 8.360 nan 0.000 0.458 81 W N 2.003 123.315 121.300 0.021 0.000 2.388 81 W HA -0.117 4.547 4.660 0.006 0.000 0.294 81 W C 2.190 178.695 176.519 -0.022 0.000 1.212 81 W CA 1.211 58.577 57.345 0.036 0.000 1.271 81 W CB -0.005 29.533 29.460 0.129 0.000 1.126 81 W HN -0.169 nan 8.180 nan 0.000 0.535 82 R N 0.603 120.894 120.500 -0.347 0.000 2.081 82 R HA -0.160 4.183 4.340 0.006 0.000 0.235 82 R C 2.140 178.138 176.300 -0.503 0.000 1.131 82 R CA 1.893 57.618 56.100 -0.625 0.000 0.960 82 R CB -0.770 29.280 30.300 -0.416 0.000 0.856 82 R HN 0.246 nan 8.270 nan 0.000 0.436 83 A N 0.941 123.571 122.820 -0.318 0.000 1.968 83 A HA -0.134 4.189 4.320 0.006 0.000 0.217 83 A C 2.055 179.493 177.584 -0.244 0.000 1.169 83 A CA 1.301 53.180 52.037 -0.263 0.000 0.638 83 A CB -0.285 18.625 19.000 -0.149 0.000 0.812 83 A HN 0.340 nan 8.150 nan 0.000 0.446 84 K N -1.438 118.841 120.400 -0.202 0.000 2.243 84 K HA -0.082 4.241 4.320 0.006 0.000 0.201 84 K C 1.213 177.771 176.600 -0.069 0.000 1.051 84 K CA 1.478 57.722 56.287 -0.072 0.000 0.970 84 K CB 0.073 32.553 32.500 -0.035 0.000 0.755 84 K HN 0.443 nan 8.250 nan 0.000 0.465 85 D N -0.588 119.596 120.400 -0.359 0.000 3.195 85 D HA -0.080 4.564 4.640 0.006 0.000 0.245 85 D C 1.658 177.706 176.300 -0.420 0.000 1.462 85 D CA 0.016 53.821 54.000 -0.325 0.000 1.259 85 D CB -0.447 40.088 40.800 -0.441 0.000 1.199 85 D HN 0.011 nan 8.370 nan 0.000 0.345 86 L N 2.005 122.755 121.223 -0.788 0.000 2.021 86 L HA -0.129 4.215 4.340 0.006 0.000 0.215 86 L C 2.404 179.149 176.870 -0.209 0.000 1.074 86 L CA 2.204 56.758 54.840 -0.476 0.000 0.760 86 L CB -1.026 40.650 42.059 -0.638 0.000 0.889 86 L HN 0.498 nan 8.230 nan 0.000 0.433 87 I N -3.920 116.438 120.570 -0.353 0.000 2.657 87 I HA -0.240 3.934 4.170 0.006 0.000 0.261 87 I C 1.698 177.616 176.117 -0.332 0.000 1.212 87 I CA 1.364 62.447 61.300 -0.361 0.000 1.453 87 I CB -0.881 36.815 38.000 -0.506 0.000 1.092 87 I HN 0.307 nan 8.210 nan 0.000 0.452 88 H N 1.226 120.250 119.070 -0.077 0.000 2.548 88 H HA 0.221 4.781 4.556 0.006 0.000 0.265 88 H C 1.787 177.105 175.328 -0.016 0.000 0.969 88 H CA 0.464 56.482 56.048 -0.050 0.000 1.155 88 H CB 0.176 29.904 29.762 -0.058 0.000 1.394 88 H HN 0.475 nan 8.280 nan 0.000 0.570 89 R N -0.083 120.458 120.500 0.067 0.000 2.167 89 R HA 0.326 4.670 4.340 0.006 0.000 0.201 89 R C 0.124 176.469 176.300 0.075 0.000 1.024 89 R CA 0.500 56.645 56.100 0.076 0.000 1.053 89 R CB 1.127 31.476 30.300 0.082 0.000 0.987 89 R HN 0.030 nan 8.270 nan 0.000 0.493 90 I N 0.298 120.922 120.570 0.091 0.000 2.569 90 I HA 0.234 4.407 4.170 0.006 0.000 0.290 90 I C -0.787 175.453 176.117 0.205 0.000 1.088 90 I CA -0.723 60.654 61.300 0.128 0.000 1.047 90 I CB 2.454 40.523 38.000 0.116 0.000 1.237 90 I HN -0.121 nan 8.210 nan 0.000 0.421 91 S N 5.740 121.513 115.700 0.121 0.000 2.499 91 S HA 0.444 4.917 4.470 0.006 0.000 0.275 91 S C -0.492 174.186 174.600 0.130 0.000 1.257 91 S CA -0.364 57.867 58.200 0.051 0.000 1.050 91 S CB -0.020 63.185 63.200 0.008 0.000 0.937 91 S HN 0.711 nan 8.310 nan 0.000 0.490 92 H N 0.926 119.979 119.070 -0.029 0.000 2.967 92 H HA 0.377 4.937 4.556 0.006 0.000 0.318 92 H C -1.241 174.074 175.328 -0.022 0.000 1.375 92 H CA -0.836 55.203 56.048 -0.015 0.000 1.132 92 H CB 0.588 30.348 29.762 -0.003 0.000 1.848 92 H HN 0.395 nan 8.280 nan 0.000 0.524 93 D N -0.178 120.241 120.400 0.032 0.000 2.388 93 D HA 0.043 4.687 4.640 0.006 0.000 0.208 93 D C 0.143 176.466 176.300 0.038 0.000 1.035 93 D CA 0.504 54.492 54.000 -0.019 0.000 0.875 93 D CB 1.078 41.889 40.800 0.017 0.000 0.984 93 D HN 0.491 nan 8.370 nan 0.000 0.508 94 N N -0.030 118.778 118.700 0.180 0.000 2.446 94 N HA 0.420 5.163 4.740 0.006 0.000 0.272 94 N C -2.018 173.657 175.510 0.274 0.000 1.127 94 N CA -0.276 52.888 53.050 0.189 0.000 0.896 94 N CB 2.532 41.081 38.487 0.104 0.000 1.658 94 N HN -0.101 nan 8.380 nan 0.000 0.483 95 A N 2.150 125.129 122.820 0.264 0.000 2.414 95 A HA 0.625 4.948 4.320 0.006 0.000 0.306 95 A C -1.318 176.518 177.584 0.420 0.000 1.054 95 A CA -0.561 51.642 52.037 0.277 0.000 0.724 95 A CB 1.756 20.904 19.000 0.247 0.000 1.267 95 A HN 0.538 nan 8.150 nan 0.000 0.418 96 Q N 0.911 120.911 119.800 0.333 0.000 2.353 96 Q HA 0.463 4.807 4.340 0.006 0.000 0.268 96 Q C -1.532 174.461 176.000 -0.011 0.000 1.045 96 Q CA -0.746 55.190 55.803 0.222 0.000 0.811 96 Q CB 2.456 31.265 28.738 0.118 0.000 1.305 96 Q HN 0.682 nan 8.270 nan 0.000 0.447 97 L N 2.950 123.934 121.223 -0.398 0.000 2.275 97 L HA 0.376 4.719 4.340 0.006 0.000 0.288 97 L C -1.306 175.381 176.870 -0.305 0.000 1.046 97 L CA -0.369 54.056 54.840 -0.692 0.000 0.805 97 L CB 0.700 41.967 42.059 -1.321 0.000 1.193 97 L HN 0.406 nan 8.230 nan 0.000 0.426 98 L N 4.900 125.976 121.223 -0.245 0.000 2.287 98 L HA 0.541 4.884 4.340 0.006 0.000 0.287 98 L C -0.015 176.784 176.870 -0.118 0.000 1.022 98 L CA 0.049 54.823 54.840 -0.111 0.000 0.814 98 L CB 1.146 43.165 42.059 -0.067 0.000 1.217 98 L HN 0.773 nan 8.230 nan 0.000 0.420 99 T N 1.934 116.448 114.554 -0.067 0.000 2.900 99 T HA 0.640 4.993 4.350 0.006 0.000 0.295 99 T C 0.557 175.194 174.700 -0.105 0.000 1.044 99 T CA 0.055 62.104 62.100 -0.086 0.000 0.995 99 T CB 1.711 70.527 68.868 -0.086 0.000 1.072 99 T HN 0.628 nan 8.240 nan 0.000 0.473 100 A N 2.672 125.433 122.820 -0.098 0.000 2.275 100 A HA 0.338 4.661 4.320 0.006 0.000 0.212 100 A C 1.090 178.563 177.584 -0.186 0.000 1.201 100 A CA 0.042 52.010 52.037 -0.115 0.000 0.843 100 A CB -0.365 18.578 19.000 -0.095 0.000 0.873 100 A HN 0.756 nan 8.150 nan 0.000 0.492 101 T N 1.408 115.811 114.554 -0.251 0.000 2.916 101 T HA 0.176 4.529 4.350 0.006 0.000 0.303 101 T C -0.378 174.022 174.700 -0.499 0.000 1.025 101 T CA 0.312 62.226 62.100 -0.309 0.000 1.142 101 T CB 0.687 69.392 68.868 -0.272 0.000 0.947 101 T HN 0.333 nan 8.240 nan 0.000 0.544 102 D N 2.635 122.853 120.400 -0.304 0.000 2.380 102 D HA 0.270 4.914 4.640 0.006 0.000 0.230 102 D C -0.398 175.812 176.300 -0.150 0.000 1.154 102 D CA -0.590 53.259 54.000 -0.251 0.000 0.859 102 D CB -0.031 40.700 40.800 -0.113 0.000 1.045 102 D HN 0.163 nan 8.370 nan 0.000 0.495 103 F N 1.613 121.562 119.950 -0.001 0.000 2.490 103 F HA 0.136 4.666 4.527 0.006 0.000 0.336 103 F C 1.392 177.189 175.800 -0.006 0.000 1.178 103 F CA -0.330 57.668 58.000 -0.003 0.000 1.301 103 F CB 0.240 39.236 39.000 -0.007 0.000 1.175 103 F HN 0.247 nan 8.300 nan 0.000 0.593 104 D N 1.379 121.908 120.400 0.214 0.000 2.458 104 D HA 0.369 5.013 4.640 0.006 0.000 0.243 104 D C 0.765 177.114 176.300 0.081 0.000 1.146 104 D CA 1.255 55.318 54.000 0.105 0.000 0.877 104 D CB 0.687 41.529 40.800 0.070 0.000 1.176 104 D HN 0.775 nan 8.370 nan 0.000 0.461 105 G N 1.450 110.282 108.800 0.053 0.000 2.693 105 G HA2 -0.124 3.840 3.960 0.006 0.000 0.226 105 G HA3 -0.124 3.840 3.960 0.006 0.000 0.226 105 G C 0.752 175.673 174.900 0.036 0.000 1.354 105 G CA 0.059 45.179 45.100 0.034 0.000 0.873 105 G HN 0.655 nan 8.290 nan 0.000 0.562 106 A N -0.752 122.078 122.820 0.017 0.000 2.248 106 A HA 0.430 4.754 4.320 0.006 0.000 0.210 106 A C 1.458 179.045 177.584 0.005 0.000 1.174 106 A CA 2.035 54.073 52.037 0.002 0.000 0.750 106 A CB -0.531 18.462 19.000 -0.013 0.000 0.780 106 A HN 1.496 nan 8.150 nan 0.000 0.478 107 T N 1.064 115.642 114.554 0.040 0.000 2.799 107 T HA 0.339 4.692 4.350 0.006 0.000 0.296 107 T C 1.091 175.888 174.700 0.162 0.000 0.947 107 T CA 0.547 62.683 62.100 0.060 0.000 1.141 107 T CB 0.210 69.093 68.868 0.024 0.000 0.891 107 T HN 0.491 nan 8.240 nan 0.000 0.533 108 I N 0.266 120.885 120.570 0.082 0.000 4.154 108 I HA 0.595 4.769 4.170 0.006 0.000 0.334 108 I C 0.737 176.963 176.117 0.183 0.000 1.371 108 I CA -0.580 60.783 61.300 0.106 0.000 1.110 108 I CB 0.570 38.443 38.000 -0.211 0.000 1.085 108 I HN 0.614 nan 8.210 nan 0.000 0.398 109 G N 1.517 110.392 108.800 0.124 0.000 2.702 109 G HA2 0.606 4.570 3.960 0.006 0.000 0.296 109 G HA3 0.606 4.570 3.960 0.006 0.000 0.296 109 G C -2.354 172.569 174.900 0.039 0.000 1.463 109 G CA -0.468 44.700 45.100 0.114 0.000 0.890 109 G HN 0.030 nan 8.290 nan 0.000 0.534 110 L N 0.435 121.665 121.223 0.011 0.000 2.466 110 L HA 0.973 5.316 4.340 0.006 0.000 0.258 110 L C -0.404 176.467 176.870 0.002 0.000 0.973 110 L CA -0.122 54.696 54.840 -0.038 0.000 0.826 110 L CB 2.182 44.127 42.059 -0.189 0.000 1.372 110 L HN 1.671 nan 8.230 nan 0.000 0.409 111 A N 1.809 124.620 122.820 -0.014 0.000 2.608 111 A HA 0.675 4.998 4.320 0.006 0.000 0.292 111 A C -2.015 175.541 177.584 -0.048 0.000 1.066 111 A CA -0.513 51.540 52.037 0.027 0.000 0.676 111 A CB 0.670 19.791 19.000 0.203 0.000 1.277 111 A HN 0.490 nan 8.150 nan 0.000 0.413 112 Y N 0.062 120.399 120.300 0.062 0.000 2.326 112 Y HA 0.429 4.983 4.550 0.006 0.000 0.333 112 Y C 0.708 176.610 175.900 0.002 0.000 1.240 112 Y CA 0.142 58.254 58.100 0.021 0.000 1.365 112 Y CB 1.075 39.555 38.460 0.033 0.000 1.289 112 Y HN 0.398 nan 8.280 nan 0.000 0.548 113 V N 2.043 122.036 119.914 0.131 0.000 2.481 113 V HA 0.529 4.652 4.120 0.006 0.000 0.286 113 V C 0.157 176.242 176.094 -0.015 0.000 1.042 113 V CA -0.844 61.466 62.300 0.018 0.000 0.928 113 V CB 0.767 32.559 31.823 -0.052 0.000 0.986 113 V HN 0.968 nan 8.190 nan 0.000 0.462 114 A N 4.080 126.812 122.820 -0.147 0.000 2.519 114 A HA -0.114 4.209 4.320 0.006 0.000 0.297 114 A C 0.904 178.485 177.584 -0.004 0.000 1.472 114 A CA 0.897 52.788 52.037 -0.244 0.000 0.739 114 A CB -1.780 17.165 19.000 -0.092 0.000 1.096 114 A HN 1.764 nan 8.150 nan 0.000 0.414 115 S N -1.651 114.057 115.700 0.013 0.000 2.937 115 S HA 0.509 4.983 4.470 0.006 0.000 0.252 115 S C 0.254 174.893 174.600 0.065 0.000 1.022 115 S CA 0.480 58.705 58.200 0.043 0.000 1.079 115 S CB 0.010 63.217 63.200 0.011 0.000 1.035 115 S HN 1.366 nan 8.310 nan 0.000 0.594 116 M N 2.261 121.939 119.600 0.131 0.000 2.261 116 M HA 0.234 4.717 4.480 0.006 0.000 0.350 116 M C 0.760 177.103 176.300 0.072 0.000 1.343 116 M CA 0.326 55.701 55.300 0.125 0.000 1.003 116 M CB -1.171 31.563 32.600 0.223 0.000 1.848 116 M HN 0.650 nan 8.290 nan 0.000 0.456 117 c N 1.266 119.879 118.600 0.021 0.000 5.538 117 c HA -0.184 4.390 4.570 0.006 0.000 0.254 117 c C 0.786 174.844 174.090 -0.052 0.000 1.712 117 c CA 0.257 56.572 56.329 -0.023 0.000 1.530 117 c CB -2.916 39.583 42.510 -0.018 0.000 2.410 117 c HN 0.992 nan 8.230 nan 0.000 0.564 118 N N 2.373 121.045 118.700 -0.047 0.000 2.438 118 N HA 0.120 4.863 4.740 0.006 0.000 0.267 118 N C -0.929 174.516 175.510 -0.108 0.000 1.222 118 N CA -0.662 52.339 53.050 -0.081 0.000 0.930 118 N CB 1.256 39.682 38.487 -0.101 0.000 1.083 118 N HN 0.243 nan 8.380 nan 0.000 0.476 119 P HA -0.211 nan 4.420 nan 0.000 0.217 119 P C 0.737 177.949 177.300 -0.148 0.000 1.162 119 P CA 2.310 65.321 63.100 -0.149 0.000 0.901 119 P CB 0.164 31.783 31.700 -0.135 0.000 0.793 120 K N -1.428 118.889 120.400 -0.138 0.000 2.374 120 K HA 0.158 4.481 4.320 0.006 0.000 0.196 120 K C 1.557 178.051 176.600 -0.176 0.000 1.023 120 K CA 0.317 56.526 56.287 -0.128 0.000 1.103 120 K CB 0.238 32.682 32.500 -0.094 0.000 0.848 120 K HN 0.024 nan 8.250 nan 0.000 0.528 121 R N 0.108 120.458 120.500 -0.250 0.000 2.446 121 R HA 0.149 4.493 4.340 0.006 0.000 0.254 121 R C 0.367 176.622 176.300 -0.075 0.000 0.918 121 R CA -0.069 55.765 56.100 -0.443 0.000 1.069 121 R CB 0.978 30.851 30.300 -0.712 0.000 1.194 121 R HN -0.044 nan 8.270 nan 0.000 0.534 122 S N 1.843 117.536 115.700 -0.011 0.000 4.069 122 S HA 0.191 4.664 4.470 0.006 0.000 0.192 122 S C -0.134 174.558 174.600 0.152 0.000 1.441 122 S CA -0.467 57.773 58.200 0.067 0.000 0.994 122 S CB -0.654 62.559 63.200 0.022 0.000 1.456 122 S HN 0.193 nan 8.310 nan 0.000 0.458 123 V N -0.830 119.243 119.914 0.264 0.000 3.206 123 V HA 1.071 5.195 4.120 0.006 0.000 0.305 123 V C -0.020 176.303 176.094 0.383 0.000 1.257 123 V CA -0.540 61.979 62.300 0.365 0.000 1.057 123 V CB 1.499 33.575 31.823 0.420 0.000 1.075 123 V HN 0.389 nan 8.190 nan 0.000 0.443 124 G N -0.451 108.575 108.800 0.376 0.000 2.684 124 G HA2 0.684 4.647 3.960 0.006 0.000 0.290 124 G HA3 0.684 4.647 3.960 0.006 0.000 0.290 124 G C -2.019 172.978 174.900 0.162 0.000 1.425 124 G CA -0.615 44.627 45.100 0.236 0.000 0.822 124 G HN 1.222 nan 8.290 nan 0.000 0.482 125 V N 0.953 120.914 119.914 0.078 0.000 2.709 125 V HA 0.714 4.838 4.120 0.006 0.000 0.308 125 V C -0.510 175.653 176.094 0.115 0.000 1.062 125 V CA -0.704 61.608 62.300 0.021 0.000 0.901 125 V CB 1.644 33.456 31.823 -0.019 0.000 1.003 125 V HN 0.894 nan 8.190 nan 0.000 0.425 126 I N 2.942 123.592 120.570 0.134 0.000 2.619 126 I HA 0.584 4.757 4.170 0.006 0.000 0.292 126 I C -0.714 175.515 176.117 0.185 0.000 1.100 126 I CA -0.413 60.999 61.300 0.187 0.000 1.043 126 I CB 2.034 40.116 38.000 0.137 0.000 1.239 126 I HN 0.759 nan 8.210 nan 0.000 0.420 127 Q N 4.536 124.470 119.800 0.223 0.000 2.261 127 Q HA 0.160 4.503 4.340 0.006 0.000 0.252 127 Q C -0.808 175.284 176.000 0.154 0.000 0.915 127 Q CA -0.355 55.489 55.803 0.069 0.000 0.915 127 Q CB 1.376 30.100 28.738 -0.024 0.000 1.204 127 Q HN 0.721 nan 8.270 nan 0.000 0.421 128 D N 1.880 122.323 120.400 0.073 0.000 2.688 128 D HA 0.020 4.663 4.640 0.006 0.000 0.228 128 D C 0.696 177.030 176.300 0.058 0.000 1.116 128 D CA 0.051 54.115 54.000 0.106 0.000 1.023 128 D CB -0.115 40.780 40.800 0.158 0.000 1.100 128 D HN 0.612 nan 8.370 nan 0.000 0.487 129 H N -0.835 118.265 119.070 0.051 0.000 2.555 129 H HA 0.201 4.761 4.556 0.006 0.000 0.269 129 H C 0.241 175.594 175.328 0.041 0.000 0.988 129 H CA -0.092 55.968 56.048 0.020 0.000 1.178 129 H CB 0.248 30.014 29.762 0.008 0.000 1.373 129 H HN 0.053 nan 8.280 nan 0.000 0.588 130 S N -0.506 115.081 115.700 -0.189 0.000 2.564 130 S HA 0.332 4.806 4.470 0.006 0.000 0.274 130 S C 0.809 175.468 174.600 0.097 0.000 1.124 130 S CA -0.313 57.859 58.200 -0.046 0.000 0.869 130 S CB 1.374 64.510 63.200 -0.107 0.000 1.105 130 S HN 0.440 nan 8.310 nan 0.000 0.472 131 S N 1.674 117.424 115.700 0.083 0.000 2.562 131 S HA 0.162 4.635 4.470 0.006 0.000 0.221 131 S C 0.313 175.081 174.600 0.280 0.000 0.975 131 S CA -0.023 58.245 58.200 0.113 0.000 0.918 131 S CB -0.216 62.989 63.200 0.009 0.000 0.772 131 S HN 0.478 nan 8.310 nan 0.000 0.531 132 V N 3.876 123.910 119.914 0.199 0.000 2.348 132 V HA 0.252 4.375 4.120 0.006 0.000 0.270 132 V C 1.475 177.602 176.094 0.054 0.000 1.037 132 V CA -0.674 61.703 62.300 0.129 0.000 0.872 132 V CB 0.852 32.699 31.823 0.041 0.000 1.002 132 V HN 0.447 nan 8.190 nan 0.000 0.464 133 N N 4.964 123.625 118.700 -0.064 0.000 2.137 133 N HA -0.206 4.537 4.740 0.006 0.000 0.190 133 N C 1.934 177.226 175.510 -0.364 0.000 1.017 133 N CA 1.788 54.493 53.050 -0.575 0.000 0.859 133 N CB 0.096 38.168 38.487 -0.691 0.000 1.002 133 N HN 0.647 nan 8.380 nan 0.000 0.428 134 R N 0.045 120.423 120.500 -0.204 0.000 2.091 134 R HA -0.126 4.217 4.340 0.006 0.000 0.238 134 R C 2.110 178.328 176.300 -0.136 0.000 1.136 134 R CA 1.004 57.006 56.100 -0.163 0.000 0.959 134 R CB -0.140 30.089 30.300 -0.118 0.000 0.856 134 R HN 0.158 nan 8.270 nan 0.000 0.437 135 L N -0.027 121.135 121.223 -0.101 0.000 2.093 135 L HA -0.135 4.208 4.340 0.006 0.000 0.208 135 L C 2.263 179.096 176.870 -0.063 0.000 1.085 135 L CA 1.254 56.070 54.840 -0.041 0.000 0.755 135 L CB -0.528 41.540 42.059 0.015 0.000 0.904 135 L HN 0.022 nan 8.230 nan 0.000 0.435 136 V N -0.749 119.039 119.914 -0.209 0.000 2.453 136 V HA -0.183 3.941 4.120 0.006 0.000 0.247 136 V C 2.675 178.705 176.094 -0.107 0.000 1.048 136 V CA 1.270 63.446 62.300 -0.207 0.000 1.049 136 V CB -1.208 30.476 31.823 -0.231 0.000 0.672 136 V HN 0.452 nan 8.190 nan 0.000 0.457 137 A N 0.153 122.870 122.820 -0.172 0.000 1.940 137 A HA -0.190 4.133 4.320 0.006 0.000 0.219 137 A C 2.203 179.752 177.584 -0.059 0.000 1.176 137 A CA 1.940 53.898 52.037 -0.130 0.000 0.631 137 A CB -0.565 18.333 19.000 -0.171 0.000 0.814 137 A HN 0.511 nan 8.150 nan 0.000 0.446 138 I N -0.660 119.871 120.570 -0.065 0.000 2.315 138 I HA -0.202 3.971 4.170 0.006 0.000 0.248 138 I C 2.519 178.656 176.117 0.033 0.000 1.117 138 I CA 1.679 62.946 61.300 -0.055 0.000 1.404 138 I CB -0.494 37.459 38.000 -0.078 0.000 1.071 138 I HN 0.259 nan 8.210 nan 0.000 0.419 139 T N 1.245 115.845 114.554 0.076 0.000 2.777 139 T HA -0.147 4.206 4.350 0.006 0.000 0.266 139 T C 2.003 176.790 174.700 0.144 0.000 1.040 139 T CA 0.967 63.131 62.100 0.106 0.000 1.141 139 T CB -0.245 68.741 68.868 0.198 0.000 0.868 139 T HN 0.275 nan 8.240 nan 0.000 0.444 140 L N 0.734 122.024 121.223 0.112 0.000 2.012 140 L HA -0.156 4.187 4.340 0.006 0.000 0.210 140 L C 2.808 179.787 176.870 0.181 0.000 1.073 140 L CA 1.786 56.697 54.840 0.118 0.000 0.748 140 L CB -0.680 41.415 42.059 0.060 0.000 0.891 140 L HN 0.295 nan 8.230 nan 0.000 0.431 141 A N -1.218 121.713 122.820 0.185 0.000 1.933 141 A HA -0.316 4.008 4.320 0.006 0.000 0.218 141 A C 1.989 179.774 177.584 0.336 0.000 1.175 141 A CA 1.827 54.052 52.037 0.313 0.000 0.628 141 A CB -0.900 18.159 19.000 0.100 0.000 0.814 141 A HN 0.688 nan 8.150 nan 0.000 0.444 142 H N -0.318 118.812 119.070 0.100 0.000 2.290 142 H HA -0.121 4.439 4.556 0.005 0.000 0.298 142 H C 2.003 177.332 175.328 0.002 0.000 1.087 142 H CA 1.910 57.983 56.048 0.041 0.000 1.291 142 H CB 0.148 29.916 29.762 0.010 0.000 1.369 142 H HN 0.385 nan 8.280 nan 0.000 0.492 143 E N 0.270 120.660 120.200 0.317 0.000 2.106 143 E HA -0.160 4.194 4.350 0.006 0.000 0.192 143 E C 2.369 179.102 176.600 0.223 0.000 0.984 143 E CA 1.014 57.593 56.400 0.298 0.000 0.806 143 E CB -0.292 29.565 29.700 0.262 0.000 0.750 143 E HN 0.625 nan 8.360 nan 0.000 0.458 144 M N 0.436 120.165 119.600 0.215 0.000 2.159 144 M HA -0.128 4.355 4.480 0.006 0.000 0.263 144 M C 2.300 178.705 176.300 0.174 0.000 1.063 144 M CA 1.613 57.022 55.300 0.181 0.000 1.110 144 M CB -0.252 32.444 32.600 0.161 0.000 1.374 144 M HN 0.082 nan 8.290 nan 0.000 0.411 145 A N -0.691 122.254 122.820 0.209 0.000 1.930 145 A HA -0.180 4.143 4.320 0.006 0.000 0.217 145 A C 1.791 179.352 177.584 -0.039 0.000 1.175 145 A CA 1.445 53.531 52.037 0.082 0.000 0.627 145 A CB -0.921 18.127 19.000 0.081 0.000 0.815 145 A HN 0.434 nan 8.150 nan 0.000 0.443 146 H N 0.204 119.282 119.070 0.015 0.000 2.387 146 H HA -0.083 4.477 4.556 0.006 0.000 0.299 146 H C 1.868 177.158 175.328 -0.063 0.000 1.090 146 H CA 1.483 57.508 56.048 -0.039 0.000 1.332 146 H CB -0.502 29.270 29.762 0.017 0.000 1.386 146 H HN 0.675 nan 8.280 nan 0.000 0.516 147 N N 0.260 119.023 118.700 0.105 0.000 2.223 147 N HA -0.088 4.656 4.740 0.006 0.000 0.185 147 N C 1.097 176.527 175.510 -0.134 0.000 1.016 147 N CA 0.304 53.376 53.050 0.038 0.000 0.863 147 N CB 0.009 38.550 38.487 0.090 0.000 0.983 147 N HN 0.180 nan 8.380 nan 0.000 0.429 148 L N 0.126 121.247 121.223 -0.170 0.000 2.645 148 L HA 0.193 4.536 4.340 0.006 0.000 0.234 148 L C 1.044 177.470 176.870 -0.741 0.000 1.165 148 L CA -0.200 54.437 54.840 -0.338 0.000 0.944 148 L CB -0.179 41.844 42.059 -0.060 0.000 1.149 148 L HN 0.232 nan 8.230 nan 0.000 0.446 149 G N 0.514 108.927 108.800 -0.645 0.000 2.153 149 G HA2 -0.277 3.686 3.960 0.006 0.000 0.252 149 G HA3 -0.277 3.686 3.960 0.006 0.000 0.252 149 G C 0.239 175.017 174.900 -0.203 0.000 0.994 149 G CA 0.412 45.205 45.100 -0.512 0.000 0.698 149 G HN 0.307 nan 8.290 nan 0.000 0.521 150 V N -0.606 119.232 119.914 -0.126 0.000 2.567 150 V HA 0.871 4.995 4.120 0.006 0.000 0.289 150 V C 0.445 176.552 176.094 0.022 0.000 1.049 150 V CA 0.426 62.688 62.300 -0.064 0.000 0.969 150 V CB 1.788 33.549 31.823 -0.104 0.000 0.995 150 V HN 0.437 nan 8.190 nan 0.000 0.471 151 S N 3.260 118.967 115.700 0.010 0.000 2.758 151 S HA 0.554 5.028 4.470 0.006 0.000 0.292 151 S C -0.403 174.229 174.600 0.053 0.000 1.131 151 S CA -0.520 57.679 58.200 -0.001 0.000 0.997 151 S CB 0.696 63.873 63.200 -0.038 0.000 1.111 151 S HN 0.968 nan 8.310 nan 0.000 0.552 152 H N 0.626 119.779 119.070 0.139 0.000 2.790 152 H HA 0.129 4.688 4.556 0.006 0.000 0.358 152 H C -0.259 175.117 175.328 0.080 0.000 1.103 152 H CA -0.395 55.722 56.048 0.115 0.000 1.426 152 H CB 0.380 30.233 29.762 0.151 0.000 1.424 152 H HN 0.411 nan 8.280 nan 0.000 0.599 153 D N 1.646 122.178 120.400 0.221 0.000 2.357 153 D HA 0.082 4.726 4.640 0.006 0.000 0.242 153 D C 0.453 176.824 176.300 0.118 0.000 1.153 153 D CA 0.192 54.273 54.000 0.135 0.000 0.918 153 D CB 0.881 41.745 40.800 0.107 0.000 1.181 153 D HN 0.733 nan 8.370 nan 0.000 0.435 154 E N -1.199 119.052 120.200 0.084 0.000 2.422 154 E HA 0.452 4.806 4.350 0.006 0.000 0.280 154 E C 0.410 177.040 176.600 0.049 0.000 1.091 154 E CA -0.734 55.706 56.400 0.066 0.000 0.849 154 E CB 0.409 30.151 29.700 0.071 0.000 1.353 154 E HN 0.454 nan 8.360 nan 0.000 0.449 155 G N 1.311 110.134 108.800 0.039 0.000 2.651 155 G HA2 -0.375 3.589 3.960 0.006 0.000 0.315 155 G HA3 -0.375 3.589 3.960 0.006 0.000 0.315 155 G C 0.606 175.523 174.900 0.027 0.000 1.258 155 G CA 0.534 45.652 45.100 0.030 0.000 1.002 155 G HN 0.727 nan 8.290 nan 0.000 0.551 156 S N 0.226 115.940 115.700 0.025 0.000 2.634 156 S HA 0.270 4.743 4.470 0.006 0.000 0.221 156 S C 0.854 175.468 174.600 0.024 0.000 0.952 156 S CA 0.237 58.449 58.200 0.020 0.000 0.930 156 S CB -0.315 62.894 63.200 0.014 0.000 0.780 156 S HN 0.756 nan 8.310 nan 0.000 0.498 157 c N 3.753 122.374 118.600 0.034 0.000 2.642 157 c HA 0.479 5.052 4.570 0.006 0.000 0.420 157 c C 1.180 175.294 174.090 0.039 0.000 1.349 157 c CA -0.510 55.844 56.329 0.042 0.000 1.821 157 c CB -1.050 41.495 42.510 0.060 0.000 2.637 157 c HN 0.622 nan 8.230 nan 0.000 0.605 158 S N 1.251 116.972 115.700 0.035 0.000 2.638 158 S HA 0.696 5.169 4.470 0.006 0.000 0.274 158 S C -0.647 173.975 174.600 0.036 0.000 1.157 158 S CA -0.604 57.615 58.200 0.031 0.000 0.826 158 S CB 1.183 64.392 63.200 0.015 0.000 1.139 158 S HN 1.195 nan 8.310 nan 0.000 0.474 159 c N -0.625 117.998 118.600 0.038 0.000 3.246 159 c HA 0.898 5.471 4.570 0.006 0.000 0.204 159 c C 1.467 175.572 174.090 0.024 0.000 1.879 159 c CA -0.100 56.255 56.329 0.044 0.000 1.318 159 c CB -0.805 41.769 42.510 0.107 0.000 2.288 159 c HN 2.174 nan 8.230 nan 0.000 0.530 160 G N 1.273 110.070 108.800 -0.005 0.000 3.586 160 G HA2 0.124 4.088 3.960 0.006 0.000 0.212 160 G HA3 0.124 4.088 3.960 0.006 0.000 0.212 160 G C 0.498 175.400 174.900 0.004 0.000 1.411 160 G CA 0.192 45.285 45.100 -0.011 0.000 0.898 160 G HN 1.482 nan 8.290 nan 0.000 0.575 161 G N -0.909 107.902 108.800 0.020 0.000 2.642 161 G HA2 0.581 4.545 3.960 0.006 0.000 0.291 161 G HA3 0.581 4.545 3.960 0.006 0.000 0.291 161 G C 0.416 175.328 174.900 0.021 0.000 1.345 161 G CA 0.640 45.751 45.100 0.018 0.000 1.043 161 G HN 0.448 nan 8.290 nan 0.000 0.528 162 K N -0.853 119.558 120.400 0.018 0.000 2.354 162 K HA 0.254 4.577 4.320 0.006 0.000 0.194 162 K C 1.049 177.663 176.600 0.025 0.000 1.045 162 K CA 0.095 56.395 56.287 0.022 0.000 1.026 162 K CB 0.582 33.093 32.500 0.018 0.000 0.866 162 K HN 0.261 nan 8.250 nan 0.000 0.530 163 S N 0.742 116.453 115.700 0.018 0.000 2.464 163 S HA 0.293 4.766 4.470 0.006 0.000 0.313 163 S C -0.514 174.091 174.600 0.009 0.000 1.078 163 S CA -0.841 57.366 58.200 0.011 0.000 1.096 163 S CB -0.439 62.762 63.200 0.001 0.000 1.032 163 S HN 0.255 nan 8.310 nan 0.000 0.498 164 c N 3.619 122.229 118.600 0.017 0.000 2.857 164 c HA 0.518 5.091 4.570 0.006 0.000 0.397 164 c C 2.229 176.304 174.090 -0.025 0.000 1.558 164 c CA -0.913 55.417 56.329 0.002 0.000 1.694 164 c CB -0.215 42.322 42.510 0.044 0.000 2.120 164 c HN 0.824 nan 8.230 nan 0.000 0.475 165 I N 0.850 121.352 120.570 -0.114 0.000 2.194 165 I HA -0.202 3.972 4.170 0.006 0.000 0.246 165 I C 1.680 177.840 176.117 0.071 0.000 1.093 165 I CA 1.746 62.952 61.300 -0.157 0.000 1.355 165 I CB -0.251 37.377 38.000 -0.621 0.000 1.046 165 I HN 0.542 nan 8.210 nan 0.000 0.413 166 M N 0.625 120.274 119.600 0.081 0.000 2.608 166 M HA 0.111 4.595 4.480 0.006 0.000 0.224 166 M C 0.826 177.241 176.300 0.192 0.000 1.204 166 M CA 0.085 55.444 55.300 0.097 0.000 0.984 166 M CB -1.321 31.320 32.600 0.068 0.000 1.691 166 M HN 0.027 nan 8.290 nan 0.000 0.469 167 S N 2.771 118.555 115.700 0.141 0.000 2.562 167 S HA 0.178 4.652 4.470 0.006 0.000 0.281 167 S C -1.091 173.491 174.600 -0.030 0.000 1.333 167 S CA -0.997 57.234 58.200 0.051 0.000 1.052 167 S CB 0.820 64.028 63.200 0.014 0.000 0.884 167 S HN 0.240 nan 8.310 nan 0.000 0.506 168 P HA 0.063 nan 4.420 nan 0.000 0.230 168 P C -0.268 176.902 177.300 -0.216 0.000 1.158 168 P CA 0.306 63.179 63.100 -0.378 0.000 0.769 168 P CB 0.126 31.670 31.700 -0.260 0.000 0.807 169 S N 0.166 115.788 115.700 -0.131 0.000 2.521 169 S HA 0.460 4.934 4.470 0.006 0.000 0.295 169 S C -0.469 174.074 174.600 -0.095 0.000 1.098 169 S CA -0.481 57.654 58.200 -0.108 0.000 0.999 169 S CB 1.405 64.564 63.200 -0.068 0.000 1.034 169 S HN -0.103 nan 8.310 nan 0.000 0.483 170 I N 3.709 124.213 120.570 -0.110 0.000 2.353 170 I HA 0.666 4.840 4.170 0.006 0.000 0.293 170 I C 0.006 176.100 176.117 -0.038 0.000 0.992 170 I CA 0.547 61.801 61.300 -0.077 0.000 1.268 170 I CB 0.808 38.748 38.000 -0.100 0.000 1.387 170 I HN 0.756 nan 8.210 nan 0.000 0.478 171 S N 2.827 118.517 115.700 -0.017 0.000 2.672 171 S HA 0.398 4.871 4.470 0.006 0.000 0.271 171 S C 0.300 174.898 174.600 -0.002 0.000 1.171 171 S CA -0.123 58.074 58.200 -0.005 0.000 0.817 171 S CB 0.727 63.920 63.200 -0.013 0.000 1.150 171 S HN 0.638 nan 8.310 nan 0.000 0.478 172 D N 0.641 121.041 120.400 0.000 0.000 2.158 172 D HA -0.144 4.500 4.640 0.006 0.000 0.197 172 D C 1.066 177.359 176.300 -0.012 0.000 0.995 172 D CA 1.547 55.545 54.000 -0.003 0.000 0.846 172 D CB -0.342 40.457 40.800 -0.000 0.000 0.941 172 D HN 0.715 nan 8.370 nan 0.000 0.456 173 E N -0.235 119.958 120.200 -0.011 0.000 2.445 173 E HA 0.061 4.414 4.350 0.006 0.000 0.189 173 E C -0.222 176.367 176.600 -0.018 0.000 1.069 173 E CA 0.036 56.428 56.400 -0.012 0.000 0.871 173 E CB 0.204 29.900 29.700 -0.007 0.000 0.991 173 E HN 0.200 nan 8.360 nan 0.000 0.481 174 T N 1.565 116.103 114.554 -0.027 0.000 2.814 174 T HA 0.198 4.552 4.350 0.006 0.000 0.297 174 T C 0.420 175.082 174.700 -0.064 0.000 0.956 174 T CA -0.071 62.007 62.100 -0.038 0.000 1.123 174 T CB 0.620 69.464 68.868 -0.041 0.000 0.902 174 T HN 0.038 nan 8.240 nan 0.000 0.528 175 I N 4.074 124.608 120.570 -0.059 0.000 2.441 175 I HA 0.137 4.310 4.170 0.006 0.000 0.287 175 I C 1.550 177.547 176.117 -0.200 0.000 1.049 175 I CA -0.346 60.902 61.300 -0.086 0.000 1.381 175 I CB 0.948 38.959 38.000 0.018 0.000 1.409 175 I HN 0.671 nan 8.210 nan 0.000 0.523 176 K N 5.784 125.951 120.400 -0.388 0.000 2.878 176 K HA 0.017 4.341 4.320 0.006 0.000 0.242 176 K C -1.115 175.068 176.600 -0.695 0.000 0.985 176 K CA 0.502 56.469 56.287 -0.534 0.000 1.168 176 K CB -0.284 31.890 32.500 -0.543 0.000 0.993 176 K HN 0.381 nan 8.250 nan 0.000 0.476 177 Y N -0.367 119.847 120.300 -0.144 0.000 2.545 177 Y HA 0.389 4.942 4.550 0.004 0.000 0.348 177 Y C -0.134 175.667 175.900 -0.165 0.000 1.002 177 Y CA -1.870 56.163 58.100 -0.110 0.000 1.039 177 Y CB 0.855 39.320 38.460 0.009 0.000 1.271 177 Y HN -0.132 nan 8.280 nan 0.000 0.467 178 F N 0.882 120.935 119.950 0.171 0.000 2.389 178 F HA 0.366 4.897 4.527 0.007 0.000 0.337 178 F C 0.975 176.828 175.800 0.088 0.000 1.112 178 F CA -0.352 57.689 58.000 0.069 0.000 1.192 178 F CB 0.911 39.916 39.000 0.009 0.000 1.185 178 F HN 0.481 nan 8.300 nan 0.000 0.552 179 S N 0.411 116.274 115.700 0.271 0.000 2.655 179 S HA 0.123 4.597 4.470 0.006 0.000 0.265 179 S C 0.800 175.493 174.600 0.156 0.000 1.240 179 S CA -0.308 57.989 58.200 0.162 0.000 0.986 179 S CB 0.875 64.148 63.200 0.121 0.000 0.985 179 S HN 0.626 nan 8.310 nan 0.000 0.562 180 D N 0.134 120.584 120.400 0.084 0.000 2.178 180 D HA -0.107 4.536 4.640 0.006 0.000 0.201 180 D C 1.843 178.207 176.300 0.106 0.000 0.980 180 D CA 1.010 55.043 54.000 0.055 0.000 0.842 180 D CB -1.354 39.437 40.800 -0.014 0.000 0.948 180 D HN 0.490 nan 8.370 nan 0.000 0.472 181 c N 0.361 119.017 118.600 0.094 0.000 2.429 181 c HA -0.055 4.519 4.570 0.006 0.000 0.277 181 c C 3.050 177.198 174.090 0.096 0.000 1.262 181 c CA 1.128 57.510 56.329 0.089 0.000 1.733 181 c CB -1.079 41.477 42.510 0.077 0.000 2.010 181 c HN 0.369 nan 8.230 nan 0.000 0.483 182 S N -0.498 115.270 115.700 0.113 0.000 2.368 182 S HA -0.179 4.294 4.470 0.006 0.000 0.224 182 S C 1.592 176.188 174.600 -0.006 0.000 1.029 182 S CA 1.428 59.660 58.200 0.053 0.000 0.988 182 S CB -0.579 62.708 63.200 0.145 0.000 0.838 182 S HN 0.706 nan 8.310 nan 0.000 0.462 183 Y N 2.786 123.053 120.300 -0.055 0.000 2.097 183 Y HA -0.209 4.344 4.550 0.005 0.000 0.282 183 Y C 1.980 177.854 175.900 -0.044 0.000 1.152 183 Y CA 1.382 59.441 58.100 -0.068 0.000 1.136 183 Y CB -0.496 37.953 38.460 -0.019 0.000 0.975 183 Y HN 0.103 nan 8.280 nan 0.000 0.498 184 I N 0.701 121.442 120.570 0.285 0.000 2.091 184 I HA -0.381 3.793 4.170 0.006 0.000 0.239 184 I C 2.363 178.517 176.117 0.061 0.000 1.061 184 I CA 1.846 63.255 61.300 0.181 0.000 1.317 184 I CB -1.699 36.378 38.000 0.128 0.000 1.031 184 I HN 0.433 nan 8.210 nan 0.000 0.401 185 Q N -0.341 119.482 119.800 0.039 0.000 2.050 185 Q HA -0.241 4.102 4.340 0.006 0.000 0.202 185 Q C 2.575 178.581 176.000 0.009 0.000 0.980 185 Q CA 2.035 57.852 55.803 0.023 0.000 0.840 185 Q CB -0.452 28.293 28.738 0.010 0.000 0.898 185 Q HN 0.631 nan 8.270 nan 0.000 0.424 186 C N 0.895 120.158 119.300 -0.062 0.000 2.413 186 C HA -0.118 4.346 4.460 0.006 0.000 0.276 186 C C 2.566 177.533 174.990 -0.038 0.000 1.236 186 C CA 0.772 59.745 59.018 -0.076 0.000 1.735 186 C CB -0.666 26.940 27.740 -0.223 0.000 2.031 186 C HN 0.407 nan 8.230 nan 0.000 0.474 187 R N 0.769 121.180 120.500 -0.148 0.000 2.115 187 R HA -0.045 4.299 4.340 0.006 0.000 0.230 187 R C 1.668 177.949 176.300 -0.033 0.000 1.111 187 R CA 1.748 57.764 56.100 -0.139 0.000 0.976 187 R CB -1.282 28.864 30.300 -0.257 0.000 0.870 187 R HN 0.629 nan 8.270 nan 0.000 0.445 188 D N -0.446 119.961 120.400 0.011 0.000 2.183 188 D HA -0.136 4.508 4.640 0.006 0.000 0.203 188 D C 1.638 177.969 176.300 0.053 0.000 0.969 188 D CA 0.579 54.598 54.000 0.032 0.000 0.842 188 D CB -0.041 40.785 40.800 0.043 0.000 0.957 188 D HN 0.184 nan 8.370 nan 0.000 0.484 189 Y N 0.947 121.228 120.300 -0.031 0.000 2.114 189 Y HA -0.135 4.419 4.550 0.006 0.000 0.284 189 Y C 1.839 177.726 175.900 -0.022 0.000 1.143 189 Y CA 1.403 59.490 58.100 -0.023 0.000 1.135 189 Y CB -0.416 38.028 38.460 -0.025 0.000 0.980 189 Y HN -0.037 nan 8.280 nan 0.000 0.499 190 I N 0.382 120.867 120.570 -0.141 0.000 2.163 190 I HA -0.357 3.817 4.170 0.006 0.000 0.243 190 I C 2.706 178.717 176.117 -0.175 0.000 1.085 190 I CA 1.386 62.554 61.300 -0.219 0.000 1.347 190 I CB -0.829 37.134 38.000 -0.062 0.000 1.044 190 I HN 0.382 nan 8.210 nan 0.000 0.408 191 A N 0.669 123.437 122.820 -0.088 0.000 1.908 191 A HA -0.228 4.095 4.320 0.006 0.000 0.218 191 A C 2.331 179.872 177.584 -0.073 0.000 1.181 191 A CA 1.740 53.749 52.037 -0.047 0.000 0.627 191 A CB -0.396 18.597 19.000 -0.011 0.000 0.818 191 A HN 0.350 nan 8.150 nan 0.000 0.445 192 K N -1.155 119.186 120.400 -0.097 0.000 2.098 192 K HA -0.010 4.313 4.320 0.006 0.000 0.203 192 K C 1.771 178.285 176.600 -0.143 0.000 1.051 192 K CA 1.081 57.315 56.287 -0.088 0.000 0.957 192 K CB -0.001 32.475 32.500 -0.041 0.000 0.738 192 K HN 0.357 nan 8.250 nan 0.000 0.447 193 E N 0.461 120.488 120.200 -0.289 0.000 2.216 193 E HA -0.051 4.302 4.350 0.006 0.000 0.192 193 E C 0.045 176.479 176.600 -0.276 0.000 0.973 193 E CA 0.101 56.307 56.400 -0.323 0.000 0.851 193 E CB -0.134 29.209 29.700 -0.596 0.000 0.804 193 E HN 0.126 nan 8.360 nan 0.000 0.477 194 N N 1.600 120.121 118.700 -0.298 0.000 2.686 194 N HA -0.113 4.631 4.740 0.006 0.000 0.261 194 N C -2.551 172.868 175.510 -0.152 0.000 1.001 194 N CA 0.228 53.166 53.050 -0.186 0.000 0.764 194 N CB -0.548 37.871 38.487 -0.113 0.000 0.898 194 N HN 0.064 nan 8.380 nan 0.000 0.544 195 P HA 0.063 nan 4.420 nan 0.000 0.262 195 P C -1.895 175.374 177.300 -0.052 0.000 1.199 195 P CA -0.994 62.055 63.100 -0.086 0.000 0.763 195 P CB 0.547 32.227 31.700 -0.034 0.000 0.790 196 P HA -0.138 nan 4.420 nan 0.000 0.218 196 P C 1.502 178.791 177.300 -0.019 0.000 1.149 196 P CA 1.035 64.115 63.100 -0.033 0.000 0.817 196 P CB -0.306 31.372 31.700 -0.037 0.000 0.785 197 c N -0.643 117.946 118.600 -0.018 0.000 2.422 197 c HA -0.009 4.564 4.570 0.006 0.000 0.286 197 c C 2.150 176.247 174.090 0.013 0.000 1.412 197 c CA 0.022 56.343 56.329 -0.013 0.000 1.786 197 c CB -2.183 40.310 42.510 -0.029 0.000 1.835 197 c HN 0.322 nan 8.230 nan 0.000 0.533 198 I N -2.503 118.083 120.570 0.025 0.000 3.891 198 I HA 0.295 4.468 4.170 0.006 0.000 0.331 198 I C 1.432 177.611 176.117 0.103 0.000 1.406 198 I CA -0.080 61.256 61.300 0.060 0.000 1.139 198 I CB -0.267 37.755 38.000 0.037 0.000 1.056 198 I HN 0.069 nan 8.210 nan 0.000 0.399 199 L N 1.791 123.060 121.223 0.076 0.000 2.375 199 L HA 0.197 4.540 4.340 0.006 0.000 0.215 199 L C 1.372 178.309 176.870 0.111 0.000 1.108 199 L CA 0.670 55.562 54.840 0.088 0.000 0.830 199 L CB -0.973 41.096 42.059 0.017 0.000 0.959 199 L HN 0.613 nan 8.230 nan 0.000 0.457 200 N N 0.000 118.737 118.700 0.061 0.000 1.763 200 N HA 0.000 4.743 4.740 0.006 0.000 0.220 200 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 200 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 200 N HN 0.000 nan 8.380 nan 0.000 0.667