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 2epf_1_B DATA FIRST_RESID 4 DATA SEQUENCE NYQKEIVDKH NALRRSVKPT ARNMLQMKWN SHAAQNAKRW ADRcTFAHSP DATA SEQUENCE PNTRTVGKLR cGENIFMSSQ PFPWSGVVQA WYDEIKNFVY GIGAKPPGSV DATA SEQUENCE IGHYTQVVWY KSHLIGcASA KcSSSKYLYV cQYcPAGNIR GSIATPYKSG DATA SEQUENCE PPcADcPSAc VNRLcTNPcN YNNDFSNcKS LAKKSKcQTE WIKKKcPASc DATA SEQUENCE FcHNKII 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.464 175.510 -0.077 0.000 1.280 4 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 4 N CB 0.000 38.389 38.487 -0.164 0.000 1.341 5 Y N 2.766 123.007 120.300 -0.098 0.000 2.242 5 Y HA -0.006 4.544 4.550 0.000 0.000 0.291 5 Y C 2.025 177.702 175.900 -0.372 0.000 1.137 5 Y CA 1.265 59.300 58.100 -0.108 0.000 1.181 5 Y CB -0.399 38.089 38.460 0.046 0.000 0.989 5 Y HN 0.551 nan 8.280 nan 0.000 0.527 6 Q N 1.183 120.212 119.800 -1.284 0.000 2.030 6 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 6 Q C 2.316 177.933 176.000 -0.638 0.000 0.986 6 Q CA 2.146 57.041 55.803 -1.514 0.000 0.843 6 Q CB -0.278 27.267 28.738 -1.987 0.000 0.904 6 Q HN 0.602 nan 8.270 nan 0.000 0.420 7 K N 1.022 121.165 120.400 -0.428 0.000 2.097 7 K HA -0.235 4.085 4.320 0.000 0.000 0.206 7 K C 2.014 178.563 176.600 -0.086 0.000 1.049 7 K CA 1.438 57.611 56.287 -0.190 0.000 0.933 7 K CB -0.001 32.409 32.500 -0.150 0.000 0.717 7 K HN 0.199 nan 8.250 nan 0.000 0.442 8 E N 0.662 120.817 120.200 -0.074 0.000 2.038 8 E HA -0.216 4.135 4.350 0.000 0.000 0.195 8 E C 2.026 178.669 176.600 0.072 0.000 1.000 8 E CA 1.649 58.064 56.400 0.025 0.000 0.803 8 E CB -0.121 29.637 29.700 0.095 0.000 0.750 8 E HN 0.367 nan 8.360 nan 0.000 0.448 9 I N 0.413 121.013 120.570 0.051 0.000 2.127 9 I HA -0.282 3.889 4.170 0.000 0.000 0.241 9 I C 2.475 178.770 176.117 0.297 0.000 1.075 9 I CA 0.864 62.268 61.300 0.174 0.000 1.334 9 I CB -0.240 37.807 38.000 0.079 0.000 1.040 9 I HN 0.075 nan 8.210 nan 0.000 0.405 10 V N 0.634 120.658 119.914 0.182 0.000 2.295 10 V HA -0.297 3.824 4.120 0.000 0.000 0.246 10 V C 2.078 178.260 176.094 0.147 0.000 1.049 10 V CA 2.062 64.459 62.300 0.163 0.000 1.024 10 V CB -0.645 31.248 31.823 0.117 0.000 0.648 10 V HN 0.385 nan 8.190 nan 0.000 0.447 11 D N -0.264 120.191 120.400 0.092 0.000 2.117 11 D HA -0.168 4.472 4.640 0.000 0.000 0.197 11 D C 2.168 178.511 176.300 0.071 0.000 0.987 11 D CA 1.281 55.319 54.000 0.063 0.000 0.829 11 D CB -0.185 40.633 40.800 0.030 0.000 0.961 11 D HN 0.291 nan 8.370 nan 0.000 0.460 12 K N 0.007 120.460 120.400 0.088 0.000 2.025 12 K HA -0.125 4.195 4.320 0.000 0.000 0.207 12 K C 1.892 178.505 176.600 0.021 0.000 1.049 12 K CA 1.401 57.709 56.287 0.036 0.000 0.933 12 K CB -0.445 32.070 32.500 0.026 0.000 0.714 12 K HN 0.219 nan 8.250 nan 0.000 0.438 13 H N 0.049 119.172 119.070 0.088 0.000 2.319 13 H HA -0.027 4.529 4.556 0.001 0.000 0.299 13 H C 1.726 177.097 175.328 0.071 0.000 1.092 13 H CA 2.019 58.138 56.048 0.118 0.000 1.302 13 H CB -0.120 29.741 29.762 0.164 0.000 1.373 13 H HN 0.280 nan 8.280 nan 0.000 0.497 14 N N 0.173 118.984 118.700 0.185 0.000 2.223 14 N HA -0.104 4.636 4.740 0.000 0.000 0.185 14 N C 1.930 177.466 175.510 0.043 0.000 1.016 14 N CA 1.061 54.170 53.050 0.099 0.000 0.863 14 N CB -0.365 38.170 38.487 0.080 0.000 0.983 14 N HN 0.410 nan 8.380 nan 0.000 0.429 15 A N 0.989 123.821 122.820 0.020 0.000 1.930 15 A HA -0.016 4.305 4.320 0.000 0.000 0.217 15 A C 2.365 179.913 177.584 -0.061 0.000 1.175 15 A CA 0.793 52.817 52.037 -0.021 0.000 0.627 15 A CB -0.575 18.406 19.000 -0.033 0.000 0.815 15 A HN 0.191 nan 8.150 nan 0.000 0.443 16 L N -1.255 119.911 121.223 -0.095 0.000 2.056 16 L HA -0.135 4.205 4.340 0.000 0.000 0.207 16 L C 2.831 179.679 176.870 -0.035 0.000 1.078 16 L CA 1.330 56.058 54.840 -0.187 0.000 0.749 16 L CB -0.447 41.402 42.059 -0.350 0.000 0.901 16 L HN 0.306 nan 8.230 nan 0.000 0.433 17 R N 0.286 120.799 120.500 0.023 0.000 2.096 17 R HA -0.153 4.187 4.340 0.000 0.000 0.235 17 R C 2.343 178.617 176.300 -0.042 0.000 1.127 17 R CA 1.494 57.606 56.100 0.020 0.000 0.968 17 R CB -0.291 30.047 30.300 0.064 0.000 0.861 17 R HN 0.439 nan 8.270 nan 0.000 0.440 18 R N -0.348 120.136 120.500 -0.026 0.000 2.275 18 R HA 0.123 4.463 4.340 0.000 0.000 0.199 18 R C 0.928 177.204 176.300 -0.041 0.000 0.989 18 R CA 1.212 57.289 56.100 -0.038 0.000 1.016 18 R CB 0.223 30.511 30.300 -0.019 0.000 0.918 18 R HN -0.066 nan 8.270 nan 0.000 0.473 19 S N 1.182 116.863 115.700 -0.031 0.000 2.556 19 S HA 0.106 4.577 4.470 0.000 0.000 0.216 19 S C 0.721 175.332 174.600 0.019 0.000 0.970 19 S CA -0.063 58.129 58.200 -0.013 0.000 0.912 19 S CB 0.485 63.673 63.200 -0.020 0.000 0.790 19 S HN 0.337 nan 8.310 nan 0.000 0.504 20 V N 1.080 120.994 119.914 0.001 0.000 2.928 20 V HA 0.272 4.392 4.120 0.000 0.000 0.307 20 V C 0.005 176.133 176.094 0.058 0.000 1.105 20 V CA -0.088 62.242 62.300 0.050 0.000 1.223 20 V CB 0.346 32.083 31.823 -0.143 0.000 0.930 20 V HN 0.189 nan 8.190 nan 0.000 0.499 21 K N 5.054 125.545 120.400 0.151 0.000 2.545 21 K HA 0.523 4.843 4.320 0.000 0.000 0.252 21 K C -2.521 174.175 176.600 0.159 0.000 0.948 21 K CA -1.710 54.647 56.287 0.117 0.000 0.827 21 K CB 1.950 34.510 32.500 0.099 0.000 1.128 21 K HN 0.861 nan 8.250 nan 0.000 0.429 22 P HA -0.001 nan 4.420 nan 0.000 0.270 22 P C -0.211 177.117 177.300 0.047 0.000 1.223 22 P CA -0.162 62.926 63.100 -0.020 0.000 0.785 22 P CB 0.344 31.908 31.700 -0.226 0.000 0.923 23 T N -1.759 112.793 114.554 -0.003 0.000 2.856 23 T HA 0.480 4.831 4.350 0.000 0.000 0.306 23 T C 0.184 174.863 174.700 -0.035 0.000 1.062 23 T CA -0.701 61.373 62.100 -0.043 0.000 1.083 23 T CB 0.405 69.253 68.868 -0.033 0.000 0.984 23 T HN 0.597 nan 8.240 nan 0.000 0.542 24 A N 1.656 124.388 122.820 -0.147 0.000 2.330 24 A HA 0.564 4.884 4.320 0.000 0.000 0.327 24 A C 1.191 178.752 177.584 -0.038 0.000 1.155 24 A CA -1.212 50.764 52.037 -0.103 0.000 0.803 24 A CB 0.896 19.659 19.000 -0.395 0.000 1.208 24 A HN 0.970 nan 8.150 nan 0.000 0.477 25 R N 1.326 121.831 120.500 0.009 0.000 2.280 25 R HA 0.045 4.385 4.340 0.000 0.000 0.195 25 R C 0.006 176.306 176.300 -0.000 0.000 0.935 25 R CA 0.910 57.009 56.100 -0.002 0.000 1.033 25 R CB 0.074 30.373 30.300 -0.002 0.000 0.964 25 R HN 0.623 nan 8.270 nan 0.000 0.489 26 N N 0.233 118.939 118.700 0.009 0.000 2.232 26 N HA 0.047 4.788 4.740 0.000 0.000 0.240 26 N C -0.470 175.109 175.510 0.115 0.000 1.307 26 N CA -0.519 52.557 53.050 0.044 0.000 0.859 26 N CB 0.244 38.725 38.487 -0.011 0.000 1.260 26 N HN 0.019 nan 8.380 nan 0.000 0.501 27 M N 1.834 121.466 119.600 0.053 0.000 2.292 27 M HA 0.288 4.768 4.480 0.000 0.000 0.342 27 M C -0.749 175.583 176.300 0.052 0.000 1.538 27 M CA -0.184 55.145 55.300 0.049 0.000 1.163 27 M CB 0.104 32.671 32.600 -0.056 0.000 1.823 27 M HN 0.111 nan 8.290 nan 0.000 0.462 28 L N 4.187 125.455 121.223 0.076 0.000 2.397 28 L HA 0.223 4.563 4.340 0.000 0.000 0.271 28 L C 0.582 177.496 176.870 0.074 0.000 1.148 28 L CA -0.222 54.655 54.840 0.061 0.000 0.825 28 L CB 0.725 42.819 42.059 0.058 0.000 1.117 28 L HN 0.622 nan 8.230 nan 0.000 0.456 29 Q N 3.027 122.863 119.800 0.060 0.000 2.311 29 Q HA 0.186 4.527 4.340 0.000 0.000 0.272 29 Q C -0.607 175.448 176.000 0.092 0.000 1.012 29 Q CA -0.029 55.813 55.803 0.065 0.000 0.891 29 Q CB 0.796 29.561 28.738 0.045 0.000 1.201 29 Q HN 0.536 nan 8.270 nan 0.000 0.391 30 M N 3.929 123.579 119.600 0.084 0.000 2.288 30 M HA 0.325 4.806 4.480 0.000 0.000 0.334 30 M C -0.423 175.904 176.300 0.045 0.000 1.150 30 M CA 0.088 55.422 55.300 0.056 0.000 1.118 30 M CB 1.068 33.679 32.600 0.019 0.000 1.501 30 M HN 0.556 nan 8.290 nan 0.000 0.462 31 K N 1.015 121.425 120.400 0.016 0.000 2.509 31 K HA 0.322 4.642 4.320 0.000 0.000 0.266 31 K C -1.478 175.138 176.600 0.027 0.000 0.987 31 K CA -0.903 55.413 56.287 0.048 0.000 0.868 31 K CB 1.561 34.099 32.500 0.062 0.000 1.421 31 K HN 0.718 nan 8.250 nan 0.000 0.444 32 W N 2.760 123.992 121.300 -0.113 0.000 2.210 32 W HA 0.074 4.734 4.660 0.000 0.000 0.330 32 W C -0.649 175.805 176.519 -0.109 0.000 1.334 32 W CA 0.583 57.846 57.345 -0.136 0.000 1.227 32 W CB 0.850 30.224 29.460 -0.144 0.000 1.178 32 W HN 0.631 nan 8.180 nan 0.000 0.560 33 N N 3.098 121.420 118.700 -0.630 0.000 2.448 33 N HA 0.066 4.806 4.740 0.000 0.000 0.279 33 N C 0.172 175.428 175.510 -0.424 0.000 1.025 33 N CA -0.163 52.661 53.050 -0.377 0.000 0.898 33 N CB 1.769 40.064 38.487 -0.321 0.000 1.303 33 N HN 0.267 nan 8.380 nan 0.000 0.495 34 S N 1.576 117.245 115.700 -0.052 0.000 2.383 34 S HA -0.131 4.339 4.470 0.000 0.000 0.227 34 S C 1.441 176.087 174.600 0.077 0.000 1.026 34 S CA 0.841 59.107 58.200 0.110 0.000 0.981 34 S CB -0.325 62.977 63.200 0.170 0.000 0.818 34 S HN 0.724 nan 8.310 nan 0.000 0.472 35 H N 0.990 120.025 119.070 -0.060 0.000 2.357 35 H HA 0.013 4.569 4.556 0.000 0.000 0.301 35 H C 2.264 177.536 175.328 -0.093 0.000 1.082 35 H CA 0.992 57.006 56.048 -0.056 0.000 1.342 35 H CB -0.160 29.567 29.762 -0.058 0.000 1.389 35 H HN 0.411 nan 8.280 nan 0.000 0.511 36 A N 0.990 123.782 122.820 -0.047 0.000 1.902 36 A HA -0.141 4.180 4.320 0.000 0.000 0.217 36 A C 2.565 180.068 177.584 -0.135 0.000 1.181 36 A CA 1.471 53.406 52.037 -0.169 0.000 0.623 36 A CB -1.185 17.612 19.000 -0.338 0.000 0.818 36 A HN 0.600 nan 8.150 nan 0.000 0.443 37 A N 0.458 123.164 122.820 -0.191 0.000 1.883 37 A HA -0.264 4.056 4.320 0.000 0.000 0.217 37 A C 2.221 179.877 177.584 0.119 0.000 1.186 37 A CA 1.943 53.961 52.037 -0.033 0.000 0.624 37 A CB -0.743 18.353 19.000 0.160 0.000 0.822 37 A HN 0.800 nan 8.150 nan 0.000 0.444 38 Q N -1.232 118.640 119.800 0.120 0.000 2.230 38 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 38 Q C 1.423 177.501 176.000 0.130 0.000 0.963 38 Q CA 1.198 57.077 55.803 0.126 0.000 0.866 38 Q CB -0.413 28.377 28.738 0.087 0.000 0.931 38 Q HN 0.528 nan 8.270 nan 0.000 0.452 39 N N 1.838 120.617 118.700 0.133 0.000 2.084 39 N HA -0.090 4.650 4.740 0.000 0.000 0.190 39 N C 1.869 177.474 175.510 0.158 0.000 1.030 39 N CA 1.701 54.829 53.050 0.130 0.000 0.849 39 N CB -0.417 38.119 38.487 0.081 0.000 1.012 39 N HN 0.434 nan 8.380 nan 0.000 0.423 40 A N 1.206 124.111 122.820 0.142 0.000 1.933 40 A HA -0.164 4.156 4.320 0.000 0.000 0.218 40 A C 2.187 179.929 177.584 0.265 0.000 1.175 40 A CA 1.492 53.657 52.037 0.213 0.000 0.628 40 A CB -0.443 18.659 19.000 0.171 0.000 0.814 40 A HN 0.298 nan 8.150 nan 0.000 0.444 41 K N -0.463 120.065 120.400 0.214 0.000 2.026 41 K HA -0.141 4.179 4.320 0.000 0.000 0.208 41 K C 2.298 178.992 176.600 0.156 0.000 1.048 41 K CA 1.321 57.718 56.287 0.184 0.000 0.929 41 K CB -0.220 32.378 32.500 0.163 0.000 0.713 41 K HN 0.405 nan 8.250 nan 0.000 0.439 42 R N -0.315 120.284 120.500 0.165 0.000 2.103 42 R HA -0.190 4.150 4.340 0.000 0.000 0.242 42 R C 2.204 178.625 176.300 0.202 0.000 1.142 42 R CA 1.895 58.089 56.100 0.156 0.000 0.960 42 R CB -0.369 30.029 30.300 0.163 0.000 0.858 42 R HN 0.543 nan 8.270 nan 0.000 0.439 43 W N 0.708 122.050 121.300 0.070 0.000 2.407 43 W HA -0.118 4.542 4.660 0.000 0.000 0.305 43 W C 2.004 178.571 176.519 0.080 0.000 1.196 43 W CA 1.210 58.599 57.345 0.073 0.000 1.311 43 W CB -0.151 29.360 29.460 0.085 0.000 1.135 43 W HN 0.141 nan 8.180 nan 0.000 0.514 44 A N 0.862 123.739 122.820 0.095 0.000 1.908 44 A HA -0.264 4.056 4.320 0.000 0.000 0.218 44 A C 1.497 179.014 177.584 -0.112 0.000 1.181 44 A CA 2.213 54.247 52.037 -0.005 0.000 0.627 44 A CB -1.134 17.945 19.000 0.131 0.000 0.818 44 A HN 0.248 nan 8.150 nan 0.000 0.445 45 D N -0.714 119.646 120.400 -0.066 0.000 2.351 45 D HA -0.083 4.558 4.640 0.000 0.000 0.216 45 D C 1.924 178.136 176.300 -0.146 0.000 0.968 45 D CA 0.723 54.674 54.000 -0.081 0.000 0.899 45 D CB -0.268 40.515 40.800 -0.028 0.000 0.907 45 D HN 0.472 nan 8.370 nan 0.000 0.514 46 R N -0.756 119.592 120.500 -0.253 0.000 2.236 46 R HA 0.067 4.407 4.340 0.000 0.000 0.208 46 R C 0.687 176.796 176.300 -0.317 0.000 1.036 46 R CA 0.140 56.045 56.100 -0.324 0.000 1.001 46 R CB 0.013 29.992 30.300 -0.535 0.000 0.896 46 R HN 0.006 nan 8.270 nan 0.000 0.464 47 c N 0.988 119.405 118.600 -0.304 0.000 4.432 47 c HA -0.130 4.441 4.570 0.000 0.000 0.294 47 c C -0.106 173.874 174.090 -0.184 0.000 1.398 47 c CA 0.592 56.794 56.329 -0.211 0.000 1.988 47 c CB -2.616 39.796 42.510 -0.162 0.000 1.251 47 c HN 0.405 nan 8.230 nan 0.000 0.791 48 T N 0.863 115.253 114.554 -0.273 0.000 2.791 48 T HA 0.433 4.783 4.350 0.000 0.000 0.288 48 T C -0.365 174.348 174.700 0.023 0.000 0.999 48 T CA -0.154 61.856 62.100 -0.150 0.000 0.952 48 T CB 0.720 69.444 68.868 -0.240 0.000 0.938 48 T HN 0.191 nan 8.240 nan 0.000 0.444 49 F N 4.786 124.715 119.950 -0.034 0.000 2.600 49 F HA 0.564 5.091 4.527 0.000 0.000 0.345 49 F C 0.274 176.123 175.800 0.083 0.000 1.271 49 F CA -0.939 57.077 58.000 0.027 0.000 1.138 49 F CB -1.068 37.929 39.000 -0.004 0.000 1.449 49 F HN 0.710 nan 8.300 nan 0.000 0.645 50 A N 3.887 126.658 122.820 -0.081 0.000 2.583 50 A HA 0.359 4.680 4.320 0.000 0.000 0.292 50 A C -1.388 176.267 177.584 0.119 0.000 1.045 50 A CA -0.872 51.109 52.037 -0.094 0.000 0.672 50 A CB 0.676 19.745 19.000 0.114 0.000 1.283 50 A HN 0.484 nan 8.150 nan 0.000 0.419 51 H N 1.506 120.587 119.070 0.019 0.000 2.764 51 H HA 0.360 4.916 4.556 0.000 0.000 0.341 51 H C 1.095 176.114 175.328 -0.514 0.000 1.072 51 H CA 1.113 57.071 56.048 -0.152 0.000 1.444 51 H CB 1.175 30.843 29.762 -0.157 0.000 1.458 51 H HN 0.815 nan 8.280 nan 0.000 0.572 52 S N 3.740 118.821 115.700 -1.032 0.000 2.585 52 S HA 0.192 4.663 4.470 0.000 0.000 0.273 52 S C -2.568 171.618 174.600 -0.690 0.000 1.339 52 S CA -1.456 55.745 58.200 -1.664 0.000 1.028 52 S CB 0.746 62.910 63.200 -1.726 0.000 0.906 52 S HN 0.334 nan 8.310 nan 0.000 0.528 53 P HA 0.156 nan 4.420 nan 0.000 0.262 53 P C -1.922 175.238 177.300 -0.233 0.000 1.182 53 P CA -1.020 61.926 63.100 -0.257 0.000 0.761 53 P CB -0.097 31.510 31.700 -0.156 0.000 0.795 54 P HA -0.228 nan 4.420 nan 0.000 0.217 54 P C 1.163 178.384 177.300 -0.130 0.000 1.148 54 P CA 1.477 64.476 63.100 -0.167 0.000 0.828 54 P CB -0.343 31.267 31.700 -0.150 0.000 0.783 55 N N -0.859 117.779 118.700 -0.103 0.000 2.381 55 N HA -0.109 4.631 4.740 0.000 0.000 0.182 55 N C 1.210 176.685 175.510 -0.059 0.000 1.025 55 N CA 1.939 54.946 53.050 -0.071 0.000 0.888 55 N CB -1.532 36.926 38.487 -0.049 0.000 0.965 55 N HN 0.230 nan 8.380 nan 0.000 0.438 56 T N -1.258 113.252 114.554 -0.074 0.000 3.088 56 T HA 0.041 4.391 4.350 0.000 0.000 0.259 56 T C 1.054 175.725 174.700 -0.048 0.000 1.122 56 T CA -0.266 61.809 62.100 -0.041 0.000 1.095 56 T CB -0.225 68.622 68.868 -0.036 0.000 0.930 56 T HN 0.472 nan 8.240 nan 0.000 0.508 57 R N 1.840 122.282 120.500 -0.096 0.000 2.983 57 R HA 0.394 4.734 4.340 0.000 0.000 0.300 57 R C -0.634 175.585 176.300 -0.135 0.000 1.367 57 R CA -0.654 55.382 56.100 -0.107 0.000 1.564 57 R CB -0.131 30.093 30.300 -0.127 0.000 1.314 57 R HN 0.310 nan 8.270 nan 0.000 0.622 58 T N -2.055 112.417 114.554 -0.136 0.000 2.856 58 T HA 0.506 4.856 4.350 0.000 0.000 0.283 58 T C -0.174 174.339 174.700 -0.311 0.000 1.008 58 T CA -0.793 61.203 62.100 -0.174 0.000 0.997 58 T CB 2.251 71.048 68.868 -0.118 0.000 0.992 58 T HN 0.039 nan 8.240 nan 0.000 0.454 59 V N 3.561 123.261 119.914 -0.357 0.000 2.325 59 V HA 0.641 4.761 4.120 0.000 0.000 0.280 59 V C 1.333 177.255 176.094 -0.288 0.000 1.016 59 V CA 0.388 62.355 62.300 -0.555 0.000 0.818 59 V CB 0.064 31.598 31.823 -0.482 0.000 1.019 59 V HN 1.485 nan 8.190 nan 0.000 0.434 60 G N 5.561 114.241 108.800 -0.200 0.000 2.634 60 G HA2 -0.386 3.575 3.960 0.000 0.000 0.318 60 G HA3 -0.386 3.575 3.960 0.000 0.000 0.318 60 G C 1.037 175.895 174.900 -0.069 0.000 1.207 60 G CA 0.991 46.048 45.100 -0.071 0.000 0.987 60 G HN 0.929 nan 8.290 nan 0.000 0.547 61 K N 0.602 120.970 120.400 -0.054 0.000 2.400 61 K HA 0.377 4.698 4.320 0.000 0.000 0.194 61 K C 1.106 177.673 176.600 -0.055 0.000 1.033 61 K CA 0.113 56.379 56.287 -0.035 0.000 1.021 61 K CB -0.003 32.496 32.500 -0.002 0.000 0.808 61 K HN 0.445 nan 8.250 nan 0.000 0.505 62 L N 3.125 124.295 121.223 -0.088 0.000 2.331 62 L HA 0.256 4.596 4.340 0.000 0.000 0.278 62 L C 0.078 176.874 176.870 -0.123 0.000 1.106 62 L CA -0.682 54.096 54.840 -0.103 0.000 0.824 62 L CB 0.962 42.943 42.059 -0.129 0.000 1.142 62 L HN 0.128 nan 8.230 nan 0.000 0.443 63 R N 2.337 122.769 120.500 -0.113 0.000 2.265 63 R HA 0.395 4.735 4.340 0.000 0.000 0.319 63 R C -1.010 175.201 176.300 -0.148 0.000 1.006 63 R CA -0.613 55.410 56.100 -0.128 0.000 0.880 63 R CB 1.125 31.355 30.300 -0.116 0.000 1.077 63 R HN 0.586 nan 8.270 nan 0.000 0.454 64 c N 2.243 120.749 118.600 -0.157 0.000 2.365 64 c HA 0.541 5.111 4.570 0.000 0.000 0.351 64 c C 1.363 175.360 174.090 -0.155 0.000 1.240 64 c CA -0.596 55.642 56.329 -0.153 0.000 2.062 64 c CB 1.089 43.505 42.510 -0.158 0.000 2.387 64 c HN 0.949 nan 8.230 nan 0.000 0.537 65 G N 0.797 109.512 108.800 -0.142 0.000 2.525 65 G HA2 0.571 4.531 3.960 0.000 0.000 0.287 65 G HA3 0.571 4.531 3.960 0.000 0.000 0.287 65 G C -1.050 173.815 174.900 -0.058 0.000 1.350 65 G CA -0.076 44.917 45.100 -0.179 0.000 1.039 65 G HN 0.832 nan 8.290 nan 0.000 0.513 66 E N -1.074 119.075 120.200 -0.086 0.000 2.388 66 E HA 0.172 4.523 4.350 0.000 0.000 0.289 66 E C -1.426 175.211 176.600 0.062 0.000 0.944 66 E CA -0.520 55.912 56.400 0.054 0.000 0.792 66 E CB 1.320 31.040 29.700 0.034 0.000 1.239 66 E HN 0.564 nan 8.360 nan 0.000 0.412 67 N N 3.309 122.033 118.700 0.041 0.000 2.361 67 N HA 0.585 5.325 4.740 0.000 0.000 0.302 67 N C -1.224 174.243 175.510 -0.071 0.000 1.074 67 N CA -0.587 52.274 53.050 -0.316 0.000 0.850 67 N CB 1.682 39.329 38.487 -1.400 0.000 1.228 67 N HN 0.287 nan 8.380 nan 0.000 0.491 68 I N 1.870 122.496 120.570 0.093 0.000 2.647 68 I HA 0.493 4.663 4.170 0.000 0.000 0.295 68 I C -1.667 175.015 176.117 0.941 0.000 1.078 68 I CA -0.549 61.067 61.300 0.527 0.000 1.048 68 I CB 1.573 39.696 38.000 0.204 0.000 1.239 68 I HN 0.423 nan 8.210 nan 0.000 0.421 69 F N 7.875 128.298 119.950 0.788 0.000 2.581 69 F HA 0.692 5.220 4.527 0.001 0.000 0.311 69 F C -1.375 174.594 175.800 0.281 0.000 1.113 69 F CA -0.612 57.677 58.000 0.481 0.000 0.935 69 F CB 1.727 40.813 39.000 0.145 0.000 1.232 69 F HN 0.355 nan 8.300 nan 0.000 0.445 70 M N 5.551 124.655 119.600 -0.827 0.000 2.327 70 M HA 0.661 5.141 4.480 0.000 0.000 0.298 70 M C -1.555 174.198 176.300 -0.911 0.000 1.065 70 M CA -0.194 54.656 55.300 -0.751 0.000 0.916 70 M CB 1.827 33.807 32.600 -1.033 0.000 1.630 70 M HN 0.728 nan 8.290 nan 0.000 0.442 71 S N 1.244 116.729 115.700 -0.357 0.000 2.588 71 S HA 0.477 4.947 4.470 0.000 0.000 0.275 71 S C 0.195 174.861 174.600 0.111 0.000 1.130 71 S CA -0.277 57.855 58.200 -0.114 0.000 0.855 71 S CB 1.617 64.944 63.200 0.211 0.000 1.116 71 S HN 0.768 nan 8.310 nan 0.000 0.472 72 S N -0.193 115.570 115.700 0.104 0.000 2.558 72 S HA 0.152 4.622 4.470 0.000 0.000 0.217 72 S C 0.283 174.998 174.600 0.191 0.000 0.975 72 S CA -0.083 58.200 58.200 0.138 0.000 0.912 72 S CB -0.319 62.913 63.200 0.054 0.000 0.776 72 S HN 0.657 nan 8.310 nan 0.000 0.526 73 Q N 1.642 121.495 119.800 0.089 0.000 2.387 73 Q HA 0.546 4.886 4.340 0.000 0.000 0.273 73 Q C -3.025 172.622 176.000 -0.589 0.000 1.089 73 Q CA -2.510 53.153 55.803 -0.234 0.000 0.824 73 Q CB 1.752 30.287 28.738 -0.340 0.000 1.367 73 Q HN 0.151 nan 8.270 nan 0.000 0.443 74 P HA 0.341 nan 4.420 nan 0.000 0.278 74 P C -1.008 175.871 177.300 -0.702 0.000 1.238 74 P CA -0.065 62.467 63.100 -0.947 0.000 0.794 74 P CB 0.503 31.644 31.700 -0.931 0.000 0.955 75 F N 2.000 121.783 119.950 -0.277 0.000 2.563 75 F HA 0.434 4.961 4.527 0.000 0.000 0.316 75 F C -1.756 173.804 175.800 -0.400 0.000 1.076 75 F CA -2.085 55.712 58.000 -0.338 0.000 0.921 75 F CB 1.573 40.328 39.000 -0.408 0.000 1.209 75 F HN 0.204 nan 8.300 nan 0.000 0.462 76 P HA 0.000 nan 4.420 nan 0.000 0.272 76 P C 0.374 177.583 177.300 -0.151 0.000 1.230 76 P CA -0.136 62.909 63.100 -0.092 0.000 0.788 76 P CB 0.841 32.536 31.700 -0.009 0.000 0.949 77 W N 0.915 122.184 121.300 -0.051 0.000 2.342 77 W HA -0.211 4.449 4.660 0.000 0.000 0.297 77 W C 2.676 179.113 176.519 -0.137 0.000 1.213 77 W CA 1.840 59.145 57.345 -0.067 0.000 1.251 77 W CB -0.686 28.839 29.460 0.108 0.000 1.136 77 W HN 0.400 nan 8.180 nan 0.000 0.526 78 S N -0.819 114.965 115.700 0.140 0.000 2.423 78 S HA -0.061 4.409 4.470 0.000 0.000 0.231 78 S C 1.960 176.493 174.600 -0.111 0.000 1.014 78 S CA 1.151 59.364 58.200 0.022 0.000 0.965 78 S CB -1.082 62.133 63.200 0.025 0.000 0.785 78 S HN 0.268 nan 8.310 nan 0.000 0.495 79 G N 1.327 110.025 108.800 -0.170 0.000 2.403 79 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 79 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 79 G C 1.378 175.922 174.900 -0.593 0.000 1.154 79 G CA 0.759 45.683 45.100 -0.294 0.000 0.784 79 G HN 0.457 nan 8.290 nan 0.000 0.538 80 V N 0.773 120.244 119.914 -0.739 0.000 2.270 80 V HA -0.171 3.949 4.120 0.000 0.000 0.245 80 V C 3.032 178.453 176.094 -1.120 0.000 1.043 80 V CA 1.593 63.145 62.300 -1.245 0.000 1.014 80 V CB -0.502 30.594 31.823 -1.212 0.000 0.645 80 V HN 0.241 nan 8.190 nan 0.000 0.447 81 V N -0.323 119.264 119.914 -0.546 0.000 2.295 81 V HA -0.326 3.794 4.120 0.000 0.000 0.246 81 V C 2.469 178.515 176.094 -0.080 0.000 1.049 81 V CA 2.267 64.458 62.300 -0.182 0.000 1.024 81 V CB -0.817 30.950 31.823 -0.093 0.000 0.648 81 V HN 0.542 nan 8.190 nan 0.000 0.447 82 Q N 0.562 120.267 119.800 -0.158 0.000 2.152 82 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 82 Q C 2.102 178.079 176.000 -0.038 0.000 0.985 82 Q CA 2.211 57.976 55.803 -0.063 0.000 0.863 82 Q CB -0.591 28.078 28.738 -0.116 0.000 0.904 82 Q HN 0.637 nan 8.270 nan 0.000 0.422 83 A N -0.772 121.878 122.820 -0.284 0.000 1.898 83 A HA -0.143 4.177 4.320 0.000 0.000 0.216 83 A C 1.743 179.331 177.584 0.007 0.000 1.181 83 A CA 1.286 53.158 52.037 -0.276 0.000 0.620 83 A CB -1.052 17.528 19.000 -0.700 0.000 0.819 83 A HN 0.591 nan 8.150 nan 0.000 0.442 84 W N -1.181 120.134 121.300 0.026 0.000 2.355 84 W HA -0.172 4.488 4.660 0.001 0.000 0.309 84 W C 2.220 178.885 176.519 0.243 0.000 1.206 84 W CA 1.021 58.472 57.345 0.176 0.000 1.284 84 W CB -1.567 28.026 29.460 0.221 0.000 1.145 84 W HN 0.582 nan 8.180 nan 0.000 0.502 85 Y N 1.904 122.422 120.300 0.363 0.000 2.207 85 Y HA -0.245 4.306 4.550 0.000 0.000 0.287 85 Y C 1.811 177.854 175.900 0.237 0.000 1.156 85 Y CA 2.135 60.442 58.100 0.344 0.000 1.182 85 Y CB -0.506 38.084 38.460 0.217 0.000 0.979 85 Y HN -0.209 nan 8.280 nan 0.000 0.521 86 D N 0.328 120.868 120.400 0.234 0.000 2.392 86 D HA -0.119 4.521 4.640 0.000 0.000 0.228 86 D C 1.510 177.823 176.300 0.021 0.000 1.003 86 D CA 0.810 54.868 54.000 0.097 0.000 0.917 86 D CB -0.207 40.652 40.800 0.098 0.000 0.890 86 D HN 0.590 nan 8.370 nan 0.000 0.532 87 E N 0.216 120.455 120.200 0.064 0.000 2.401 87 E HA -0.127 4.223 4.350 0.000 0.000 0.199 87 E C 1.991 178.509 176.600 -0.136 0.000 1.023 87 E CA -0.036 56.396 56.400 0.053 0.000 0.859 87 E CB 0.020 29.833 29.700 0.189 0.000 0.780 87 E HN 0.375 nan 8.360 nan 0.000 0.523 88 I N 1.338 121.631 120.570 -0.461 0.000 2.530 88 I HA -0.310 3.860 4.170 0.000 0.000 0.257 88 I C 1.673 177.656 176.117 -0.224 0.000 1.179 88 I CA 1.187 62.048 61.300 -0.731 0.000 1.440 88 I CB 0.057 37.403 38.000 -1.090 0.000 1.087 88 I HN 0.049 nan 8.210 nan 0.000 0.440 89 K N 0.501 120.836 120.400 -0.109 0.000 2.209 89 K HA -0.089 4.231 4.320 0.000 0.000 0.204 89 K C 0.690 177.294 176.600 0.007 0.000 1.048 89 K CA 0.921 57.193 56.287 -0.025 0.000 0.940 89 K CB -0.129 32.372 32.500 0.001 0.000 0.729 89 K HN 0.394 nan 8.250 nan 0.000 0.451 90 N N 0.186 118.901 118.700 0.025 0.000 2.380 90 N HA 0.062 4.802 4.740 0.000 0.000 0.255 90 N C -1.143 174.422 175.510 0.092 0.000 1.158 90 N CA 0.026 53.105 53.050 0.048 0.000 0.878 90 N CB 0.261 38.782 38.487 0.057 0.000 1.138 90 N HN 0.023 nan 8.380 nan 0.000 0.509 91 F N 0.691 120.579 119.950 -0.103 0.000 2.529 91 F HA 0.454 4.981 4.527 0.000 0.000 0.320 91 F C -0.969 174.799 175.800 -0.054 0.000 1.118 91 F CA -0.812 57.132 58.000 -0.093 0.000 0.915 91 F CB 1.399 40.272 39.000 -0.212 0.000 1.161 91 F HN -0.311 nan 8.300 nan 0.000 0.445 92 V N 6.754 126.259 119.914 -0.681 0.000 2.448 92 V HA 0.188 4.308 4.120 0.000 0.000 0.295 92 V C -0.756 174.834 176.094 -0.839 0.000 1.025 92 V CA -1.021 60.973 62.300 -0.509 0.000 0.859 92 V CB 1.279 32.956 31.823 -0.244 0.000 0.988 92 V HN 0.721 nan 8.190 nan 0.000 0.431 93 Y N 3.988 124.011 120.300 -0.461 0.000 2.717 93 Y HA 0.355 4.905 4.550 0.001 0.000 0.330 93 Y C 1.406 177.178 175.900 -0.213 0.000 1.217 93 Y CA 1.904 59.878 58.100 -0.209 0.000 1.506 93 Y CB 0.568 39.064 38.460 0.061 0.000 1.268 93 Y HN 1.014 nan 8.280 nan 0.000 0.561 94 G N 4.547 112.898 108.800 -0.749 0.000 2.205 94 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 94 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 94 G C 0.673 175.392 174.900 -0.302 0.000 0.980 94 G CA 0.658 45.475 45.100 -0.471 0.000 0.632 94 G HN 0.688 nan 8.290 nan 0.000 0.533 95 I N -0.389 119.974 120.570 -0.344 0.000 3.673 95 I HA 0.467 4.637 4.170 0.000 0.000 0.281 95 I C 1.891 177.847 176.117 -0.269 0.000 1.182 95 I CA 0.995 62.139 61.300 -0.259 0.000 1.391 95 I CB 0.367 38.234 38.000 -0.221 0.000 1.383 95 I HN 0.970 nan 8.210 nan 0.000 0.456 96 G N 1.365 109.891 108.800 -0.457 0.000 2.516 96 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 96 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 96 G C -0.078 174.683 174.900 -0.230 0.000 1.165 96 G CA -0.294 44.629 45.100 -0.295 0.000 1.013 96 G HN 0.569 nan 8.290 nan 0.000 0.590 97 A N 0.547 123.352 122.820 -0.025 0.000 2.524 97 A HA 0.569 4.890 4.320 0.000 0.000 0.250 97 A C 0.459 178.019 177.584 -0.040 0.000 1.078 97 A CA 1.762 53.807 52.037 0.014 0.000 0.761 97 A CB 0.097 19.122 19.000 0.042 0.000 1.012 97 A HN 1.378 nan 8.150 nan 0.000 0.500 98 K N 4.624 125.005 120.400 -0.032 0.000 2.652 98 K HA 0.412 4.732 4.320 0.000 0.000 0.249 98 K C -2.995 173.601 176.600 -0.007 0.000 0.986 98 K CA -1.636 54.631 56.287 -0.034 0.000 0.867 98 K CB 1.953 34.414 32.500 -0.064 0.000 1.201 98 K HN 0.481 nan 8.250 nan 0.000 0.450 99 P HA 0.111 nan 4.420 nan 0.000 0.269 99 P C -2.289 175.013 177.300 0.003 0.000 1.215 99 P CA -1.190 61.910 63.100 0.000 0.000 0.780 99 P CB 0.524 32.229 31.700 0.008 0.000 0.898 100 P HA -0.153 nan 4.420 nan 0.000 0.218 100 P C 1.490 178.796 177.300 0.010 0.000 1.146 100 P CA 1.955 65.053 63.100 -0.003 0.000 0.820 100 P CB -0.424 31.271 31.700 -0.007 0.000 0.778 101 G N -1.429 107.381 108.800 0.016 0.000 2.813 101 G HA2 -0.051 3.909 3.960 0.000 0.000 0.209 101 G HA3 -0.051 3.909 3.960 0.000 0.000 0.209 101 G C 0.459 175.381 174.900 0.036 0.000 1.150 101 G CA -0.001 45.113 45.100 0.024 0.000 0.785 101 G HN 0.230 nan 8.290 nan 0.000 0.535 102 S N -0.264 115.461 115.700 0.042 0.000 2.572 102 S HA 0.305 4.775 4.470 0.000 0.000 0.279 102 S C 0.115 174.757 174.600 0.070 0.000 1.341 102 S CA -0.442 57.795 58.200 0.061 0.000 1.043 102 S CB 2.043 65.282 63.200 0.065 0.000 0.887 102 S HN 0.010 nan 8.310 nan 0.000 0.516 103 V N 3.717 123.684 119.914 0.088 0.000 2.406 103 V HA 0.277 4.397 4.120 0.000 0.000 0.272 103 V C 0.762 176.918 176.094 0.103 0.000 1.043 103 V CA -0.178 62.171 62.300 0.082 0.000 0.915 103 V CB 0.455 32.345 31.823 0.112 0.000 0.988 103 V HN 0.893 nan 8.190 nan 0.000 0.466 104 I N 1.139 121.757 120.570 0.079 0.000 4.338 104 I HA 0.428 4.598 4.170 0.000 0.000 0.329 104 I C 1.762 177.918 176.117 0.066 0.000 1.378 104 I CA 0.434 61.823 61.300 0.147 0.000 1.170 104 I CB 0.368 38.544 38.000 0.294 0.000 1.206 104 I HN 0.519 nan 8.210 nan 0.000 0.432 105 G N 0.967 109.696 108.800 -0.117 0.000 2.509 105 G HA2 -0.148 3.813 3.960 0.000 0.000 0.218 105 G HA3 -0.148 3.813 3.960 0.000 0.000 0.218 105 G C 1.121 175.818 174.900 -0.338 0.000 1.124 105 G CA 1.143 46.093 45.100 -0.252 0.000 0.776 105 G HN 0.574 nan 8.290 nan 0.000 0.547 106 H N -2.077 116.988 119.070 -0.008 0.000 2.415 106 H HA 0.028 4.584 4.556 0.000 0.000 0.297 106 H C 2.094 177.411 175.328 -0.017 0.000 1.048 106 H CA 1.066 57.062 56.048 -0.086 0.000 1.365 106 H CB -0.182 29.572 29.762 -0.014 0.000 1.421 106 H HN 0.375 nan 8.280 nan 0.000 0.533 107 Y N 2.250 122.586 120.300 0.060 0.000 2.114 107 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 107 Y C 2.656 178.505 175.900 -0.086 0.000 1.143 107 Y CA 1.920 59.997 58.100 -0.039 0.000 1.135 107 Y CB -0.785 37.550 38.460 -0.207 0.000 0.980 107 Y HN 0.251 nan 8.280 nan 0.000 0.499 108 T N -1.853 112.431 114.554 -0.449 0.000 2.881 108 T HA -0.219 4.131 4.350 0.000 0.000 0.270 108 T C 1.720 176.320 174.700 -0.167 0.000 1.068 108 T CA 1.465 63.309 62.100 -0.426 0.000 1.131 108 T CB -0.475 68.362 68.868 -0.051 0.000 0.871 108 T HN 0.433 nan 8.240 nan 0.000 0.479 109 Q N 1.008 120.656 119.800 -0.255 0.000 2.172 109 Q HA 0.071 4.411 4.340 0.000 0.000 0.200 109 Q C 2.163 177.935 176.000 -0.380 0.000 0.964 109 Q CA 1.105 56.678 55.803 -0.383 0.000 0.855 109 Q CB -0.732 27.631 28.738 -0.624 0.000 0.918 109 Q HN 0.476 nan 8.270 nan 0.000 0.444 110 V N 0.183 119.984 119.914 -0.188 0.000 2.343 110 V HA -0.169 3.952 4.120 0.000 0.000 0.247 110 V C 1.893 178.100 176.094 0.189 0.000 1.051 110 V CA 1.687 64.088 62.300 0.168 0.000 1.036 110 V CB -0.388 31.628 31.823 0.322 0.000 0.654 110 V HN 0.509 nan 8.190 nan 0.000 0.451 111 V N -4.186 115.731 119.914 0.004 0.000 3.342 111 V HA 0.203 4.323 4.120 0.000 0.000 0.322 111 V C 0.538 176.734 176.094 0.169 0.000 1.370 111 V CA -0.781 61.557 62.300 0.064 0.000 1.170 111 V CB -0.570 31.236 31.823 -0.028 0.000 1.101 111 V HN 0.586 nan 8.190 nan 0.000 0.442 112 W N 2.702 123.996 121.300 -0.009 0.000 2.446 112 W HA 0.169 4.829 4.660 0.000 0.000 0.316 112 W C 1.458 178.032 176.519 0.091 0.000 1.376 112 W CA -0.147 57.222 57.345 0.039 0.000 1.300 112 W CB 0.683 30.088 29.460 -0.092 0.000 1.351 112 W HN 0.708 nan 8.180 nan 0.000 0.530 113 Y N 4.228 124.289 120.300 -0.398 0.000 2.151 113 Y HA -0.287 4.264 4.550 0.000 0.000 0.284 113 Y C 1.815 177.682 175.900 -0.056 0.000 1.166 113 Y CA 2.283 60.263 58.100 -0.199 0.000 1.163 113 Y CB -0.636 37.680 38.460 -0.240 0.000 0.974 113 Y HN 0.309 nan 8.280 nan 0.000 0.511 114 K N 0.980 120.833 120.400 -0.912 0.000 2.379 114 K HA 0.190 4.510 4.320 0.000 0.000 0.194 114 K C 0.013 176.627 176.600 0.023 0.000 1.031 114 K CA 0.334 56.292 56.287 -0.548 0.000 1.037 114 K CB -0.021 32.012 32.500 -0.778 0.000 0.824 114 K HN 0.232 nan 8.250 nan 0.000 0.516 115 S N 1.301 117.104 115.700 0.171 0.000 2.423 115 S HA 0.039 4.510 4.470 0.000 0.000 0.302 115 S C 0.124 174.800 174.600 0.126 0.000 1.143 115 S CA -0.297 57.995 58.200 0.153 0.000 1.080 115 S CB -0.026 63.304 63.200 0.216 0.000 1.081 115 S HN 0.582 nan 8.310 nan 0.000 0.522 116 H N 1.358 120.426 119.070 -0.003 0.000 3.046 116 H HA 0.494 5.050 4.556 0.000 0.000 0.262 116 H C -0.095 175.200 175.328 -0.056 0.000 1.044 116 H CA -0.449 55.587 56.048 -0.020 0.000 1.209 116 H CB 0.130 29.876 29.762 -0.027 0.000 1.507 116 H HN 0.376 nan 8.280 nan 0.000 0.507 117 L N 1.616 122.519 121.223 -0.533 0.000 2.334 117 L HA 0.515 4.855 4.340 0.000 0.000 0.276 117 L C -0.921 175.708 176.870 -0.402 0.000 1.014 117 L CA -1.054 53.528 54.840 -0.430 0.000 0.815 117 L CB 2.640 44.402 42.059 -0.496 0.000 1.268 117 L HN 0.263 nan 8.230 nan 0.000 0.428 118 I N 0.886 121.168 120.570 -0.480 0.000 2.692 118 I HA 0.722 4.892 4.170 0.000 0.000 0.293 118 I C -0.920 174.598 176.117 -0.997 0.000 1.200 118 I CA -0.177 60.708 61.300 -0.692 0.000 1.036 118 I CB 2.313 39.865 38.000 -0.747 0.000 1.258 118 I HN 0.638 nan 8.210 nan 0.000 0.421 119 G N 5.776 113.973 108.800 -1.006 0.000 2.701 119 G HA2 0.660 4.620 3.960 0.000 0.000 0.300 119 G HA3 0.660 4.620 3.960 0.000 0.000 0.300 119 G C -1.687 172.804 174.900 -0.682 0.000 1.410 119 G CA -0.352 43.955 45.100 -1.322 0.000 1.014 119 G HN 0.718 nan 8.290 nan 0.000 0.509 120 c N 0.269 118.604 118.600 -0.442 0.000 2.971 120 c HA 1.032 5.603 4.570 0.000 0.000 0.310 120 c C 0.288 174.605 174.090 0.378 0.000 1.285 120 c CA -0.325 56.042 56.329 0.063 0.000 1.593 120 c CB 1.369 43.811 42.510 -0.113 0.000 2.076 120 c HN 1.302 nan 8.230 nan 0.000 0.472 121 A N 0.962 124.089 122.820 0.511 0.000 2.604 121 A HA 0.903 5.223 4.320 0.000 0.000 0.295 121 A C -0.668 177.295 177.584 0.631 0.000 1.067 121 A CA -0.187 52.169 52.037 0.531 0.000 0.683 121 A CB 1.285 20.485 19.000 0.335 0.000 1.281 121 A HN 1.445 nan 8.150 nan 0.000 0.407 122 S N 0.135 116.087 115.700 0.420 0.000 2.607 122 S HA 0.919 5.390 4.470 0.000 0.000 0.303 122 S C -0.329 174.236 174.600 -0.058 0.000 1.086 122 S CA -0.114 58.108 58.200 0.036 0.000 0.995 122 S CB 1.924 64.964 63.200 -0.267 0.000 1.084 122 S HN 2.296 nan 8.310 nan 0.000 0.507 123 A N 1.448 124.158 122.820 -0.183 0.000 2.359 123 A HA 0.659 4.979 4.320 0.000 0.000 0.303 123 A C -0.514 176.934 177.584 -0.227 0.000 1.066 123 A CA -0.839 51.107 52.037 -0.151 0.000 0.730 123 A CB 1.134 20.063 19.000 -0.119 0.000 1.211 123 A HN 0.864 nan 8.150 nan 0.000 0.439 124 K N 2.579 122.855 120.400 -0.206 0.000 2.262 124 K HA 0.293 4.613 4.320 0.000 0.000 0.288 124 K C 0.219 176.618 176.600 -0.336 0.000 1.090 124 K CA -0.435 55.632 56.287 -0.367 0.000 0.918 124 K CB 0.020 32.367 32.500 -0.256 0.000 1.139 124 K HN 0.730 nan 8.250 nan 0.000 0.462 125 c N 2.117 120.490 118.600 -0.378 0.000 2.485 125 c HA 0.044 4.614 4.570 0.000 0.000 0.278 125 c C 0.962 174.904 174.090 -0.246 0.000 1.356 125 c CA 0.302 56.475 56.329 -0.260 0.000 1.747 125 c CB -0.786 41.590 42.510 -0.224 0.000 2.001 125 c HN 0.930 nan 8.230 nan 0.000 0.501 126 S N -1.228 114.271 115.700 -0.336 0.000 2.661 126 S HA 0.255 4.726 4.470 0.000 0.000 0.268 126 S C 0.458 174.836 174.600 -0.371 0.000 1.162 126 S CA 0.367 58.407 58.200 -0.265 0.000 0.817 126 S CB 0.645 63.739 63.200 -0.177 0.000 1.141 126 S HN 0.331 nan 8.310 nan 0.000 0.477 127 S N 0.353 115.930 115.700 -0.205 0.000 2.537 127 S HA 0.018 4.489 4.470 0.000 0.000 0.240 127 S C 1.161 175.749 174.600 -0.020 0.000 0.981 127 S CA 0.942 59.080 58.200 -0.103 0.000 0.948 127 S CB -0.818 62.361 63.200 -0.034 0.000 0.759 127 S HN 1.624 nan 8.310 nan 0.000 0.531 128 S N -0.507 115.138 115.700 -0.092 0.000 2.937 128 S HA 0.429 4.900 4.470 0.000 0.000 0.252 128 S C -0.259 174.316 174.600 -0.042 0.000 1.022 128 S CA -0.765 57.434 58.200 -0.003 0.000 1.079 128 S CB 0.066 63.256 63.200 -0.016 0.000 1.035 128 S HN 0.408 nan 8.310 nan 0.000 0.594 129 K N 0.675 120.949 120.400 -0.210 0.000 2.656 129 K HA 0.435 4.756 4.320 0.000 0.000 0.253 129 K C -2.286 174.065 176.600 -0.415 0.000 1.002 129 K CA -0.404 55.760 56.287 -0.206 0.000 0.880 129 K CB 1.163 33.550 32.500 -0.188 0.000 1.232 129 K HN 0.254 nan 8.250 nan 0.000 0.456 130 Y N 3.774 124.006 120.300 -0.114 0.000 2.331 130 Y HA 0.393 4.943 4.550 0.001 0.000 0.334 130 Y C -0.545 175.217 175.900 -0.231 0.000 0.960 130 Y CA -0.995 56.998 58.100 -0.179 0.000 1.130 130 Y CB 1.728 40.161 38.460 -0.045 0.000 1.164 130 Y HN 0.295 nan 8.280 nan 0.000 0.458 131 L N 5.287 126.357 121.223 -0.255 0.000 2.313 131 L HA 0.530 4.870 4.340 0.000 0.000 0.283 131 L C -1.831 174.895 176.870 -0.240 0.000 1.013 131 L CA -0.814 53.955 54.840 -0.119 0.000 0.816 131 L CB 1.056 43.086 42.059 -0.048 0.000 1.236 131 L HN 0.653 nan 8.230 nan 0.000 0.419 132 Y N 3.833 124.308 120.300 0.292 0.000 2.341 132 Y HA 0.512 5.063 4.550 0.001 0.000 0.338 132 Y C 0.022 176.325 175.900 0.672 0.000 0.965 132 Y CA -0.834 57.499 58.100 0.389 0.000 1.108 132 Y CB 2.093 40.644 38.460 0.151 0.000 1.180 132 Y HN 0.201 nan 8.280 nan 0.000 0.458 133 V N 3.417 123.820 119.914 0.814 0.000 2.407 133 V HA 0.388 4.508 4.120 0.000 0.000 0.291 133 V C -0.578 175.906 176.094 0.650 0.000 1.018 133 V CA -0.786 61.926 62.300 0.686 0.000 0.842 133 V CB 1.232 33.374 31.823 0.532 0.000 0.996 133 V HN 0.895 nan 8.190 nan 0.000 0.426 134 c N 4.598 123.532 118.600 0.557 0.000 2.382 134 c HA 0.661 5.231 4.570 0.000 0.000 0.327 134 c C 0.066 174.175 174.090 0.032 0.000 1.250 134 c CA -0.659 55.794 56.329 0.207 0.000 1.707 134 c CB 1.320 43.953 42.510 0.205 0.000 2.272 134 c HN 0.872 nan 8.230 nan 0.000 0.506 135 Q N 1.165 120.858 119.800 -0.179 0.000 2.342 135 Q HA 0.573 4.913 4.340 0.000 0.000 0.267 135 Q C -1.799 174.004 176.000 -0.328 0.000 1.038 135 Q CA -0.449 55.281 55.803 -0.122 0.000 0.832 135 Q CB 2.297 30.979 28.738 -0.094 0.000 1.323 135 Q HN 0.682 nan 8.270 nan 0.000 0.448 136 Y N 0.294 120.467 120.300 -0.212 0.000 2.361 136 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 136 Y C -0.635 175.121 175.900 -0.241 0.000 0.965 136 Y CA -0.884 57.077 58.100 -0.231 0.000 1.091 136 Y CB 1.500 39.845 38.460 -0.191 0.000 1.182 136 Y HN 0.587 nan 8.280 nan 0.000 0.450 137 c N 5.176 123.684 118.600 -0.153 0.000 2.441 137 c HA 0.580 5.150 4.570 0.000 0.000 0.318 137 c C -2.354 171.574 174.090 -0.270 0.000 1.222 137 c CA -1.857 54.345 56.329 -0.211 0.000 1.474 137 c CB 1.854 44.205 42.510 -0.265 0.000 2.125 137 c HN 0.519 nan 8.230 nan 0.000 0.479 138 P HA 0.274 nan 4.420 nan 0.000 0.274 138 P C -0.283 176.944 177.300 -0.120 0.000 1.246 138 P CA 0.202 63.237 63.100 -0.107 0.000 0.795 138 P CB 0.607 32.279 31.700 -0.047 0.000 1.006 139 A N 1.473 124.188 122.820 -0.174 0.000 2.531 139 A HA 0.429 4.749 4.320 0.000 0.000 0.236 139 A C 1.046 178.328 177.584 -0.503 0.000 1.062 139 A CA 0.588 52.458 52.037 -0.279 0.000 0.760 139 A CB -0.884 17.954 19.000 -0.271 0.000 0.995 139 A HN 0.649 nan 8.150 nan 0.000 0.501 140 G N 0.452 108.799 108.800 -0.756 0.000 2.543 140 G HA2 0.407 4.368 3.960 0.000 0.000 0.290 140 G HA3 0.407 4.368 3.960 0.000 0.000 0.290 140 G C 0.111 174.223 174.900 -1.313 0.000 1.310 140 G CA -0.200 43.905 45.100 -1.658 0.000 1.025 140 G HN 1.107 nan 8.290 nan 0.000 0.502 141 N N -1.321 116.377 118.700 -1.670 0.000 2.702 141 N HA -0.207 4.533 4.740 0.000 0.000 0.255 141 N C 0.395 175.590 175.510 -0.525 0.000 0.983 141 N CA 1.179 53.731 53.050 -0.830 0.000 0.768 141 N CB -0.688 37.503 38.487 -0.494 0.000 0.918 141 N HN 0.465 nan 8.380 nan 0.000 0.540 142 I N -1.553 118.719 120.570 -0.496 0.000 3.623 142 I HA 0.196 4.366 4.170 0.000 0.000 0.253 142 I C 0.649 176.709 176.117 -0.095 0.000 1.144 142 I CA 0.577 61.728 61.300 -0.248 0.000 1.461 142 I CB 0.214 38.076 38.000 -0.231 0.000 1.575 142 I HN 0.039 nan 8.210 nan 0.000 0.445 143 R N 0.829 121.331 120.500 0.005 0.000 2.549 143 R HA 0.549 4.889 4.340 0.000 0.000 0.267 143 R C 0.452 176.938 176.300 0.310 0.000 1.045 143 R CA 0.207 56.398 56.100 0.151 0.000 1.115 143 R CB 0.288 30.708 30.300 0.200 0.000 1.121 143 R HN 0.604 nan 8.270 nan 0.000 0.543 144 G N 0.449 109.399 108.800 0.250 0.000 2.601 144 G HA2 -0.293 3.668 3.960 0.000 0.000 0.252 144 G HA3 -0.293 3.668 3.960 0.000 0.000 0.252 144 G C -0.648 174.387 174.900 0.225 0.000 1.294 144 G CA -0.085 45.166 45.100 0.252 0.000 0.912 144 G HN 0.585 nan 8.290 nan 0.000 0.574 145 S N -1.289 114.532 115.700 0.203 0.000 2.472 145 S HA 0.565 5.035 4.470 0.000 0.000 0.303 145 S C 1.484 176.224 174.600 0.233 0.000 1.099 145 S CA 0.246 58.531 58.200 0.141 0.000 1.077 145 S CB 1.370 64.590 63.200 0.032 0.000 1.031 145 S HN 1.188 nan 8.310 nan 0.000 0.487 146 I N 4.658 125.345 120.570 0.195 0.000 2.454 146 I HA -0.092 4.079 4.170 0.000 0.000 0.254 146 I C 2.131 178.402 176.117 0.256 0.000 1.156 146 I CA 1.572 63.019 61.300 0.244 0.000 1.433 146 I CB -0.190 37.884 38.000 0.125 0.000 1.082 146 I HN 0.833 nan 8.210 nan 0.000 0.432 147 A N -0.557 122.324 122.820 0.102 0.000 2.168 147 A HA -0.046 4.274 4.320 0.000 0.000 0.215 147 A C 1.224 178.677 177.584 -0.219 0.000 1.152 147 A CA 1.378 53.394 52.037 -0.035 0.000 0.716 147 A CB -0.634 18.272 19.000 -0.156 0.000 0.794 147 A HN 0.494 nan 8.150 nan 0.000 0.465 148 T N -3.450 110.982 114.554 -0.203 0.000 3.418 148 T HA 0.415 4.766 4.350 0.000 0.000 0.315 148 T C -2.137 172.415 174.700 -0.245 0.000 1.447 148 T CA -1.132 60.691 62.100 -0.461 0.000 1.641 148 T CB 1.381 69.971 68.868 -0.463 0.000 0.904 148 T HN 0.106 nan 8.240 nan 0.000 0.640 149 P HA 0.048 nan 4.420 nan 0.000 0.234 149 P C -0.277 176.833 177.300 -0.316 0.000 1.167 149 P CA 0.647 63.615 63.100 -0.220 0.000 0.763 149 P CB -0.368 31.404 31.700 0.120 0.000 0.835 150 Y N -3.257 116.980 120.300 -0.105 0.000 2.670 150 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 150 Y C -0.450 175.408 175.900 -0.071 0.000 1.185 150 Y CA -2.154 55.845 58.100 -0.168 0.000 1.053 150 Y CB 0.699 39.139 38.460 -0.033 0.000 1.298 150 Y HN -0.448 nan 8.280 nan 0.000 0.459 151 K N 2.220 122.618 120.400 -0.004 0.000 2.285 151 K HA 0.386 4.707 4.320 0.000 0.000 0.286 151 K C -0.196 176.495 176.600 0.151 0.000 1.072 151 K CA -0.308 55.983 56.287 0.007 0.000 0.913 151 K CB 0.600 33.028 32.500 -0.120 0.000 1.067 151 K HN 0.846 nan 8.250 nan 0.000 0.479 152 S N 2.616 118.389 115.700 0.122 0.000 2.564 152 S HA 0.646 5.117 4.470 0.000 0.000 0.278 152 S C 0.382 174.996 174.600 0.023 0.000 1.333 152 S CA 0.169 58.383 58.200 0.023 0.000 1.048 152 S CB 1.174 64.222 63.200 -0.252 0.000 0.900 152 S HN 0.890 nan 8.310 nan 0.000 0.505 153 G N 1.754 110.561 108.800 0.012 0.000 2.359 153 G HA2 0.358 4.318 3.960 0.000 0.000 0.293 153 G HA3 0.358 4.318 3.960 0.000 0.000 0.293 153 G C -3.671 171.228 174.900 -0.003 0.000 1.300 153 G CA -1.019 44.083 45.100 0.003 0.000 0.888 153 G HN 0.618 nan 8.290 nan 0.000 0.541 154 P HA 0.296 nan 4.420 nan 0.000 0.265 154 P C -2.387 174.906 177.300 -0.011 0.000 1.193 154 P CA -0.635 62.461 63.100 -0.008 0.000 0.765 154 P CB 0.115 31.812 31.700 -0.004 0.000 0.823 155 P HA -0.096 nan 4.420 nan 0.000 0.262 155 P C 0.036 177.327 177.300 -0.014 0.000 1.182 155 P CA 0.426 63.511 63.100 -0.024 0.000 0.761 155 P CB -0.151 31.534 31.700 -0.025 0.000 0.795 156 c N 1.999 120.592 118.600 -0.012 0.000 4.326 156 c HA -0.197 4.373 4.570 0.000 0.000 0.284 156 c C 2.190 176.279 174.090 -0.000 0.000 1.419 156 c CA 0.763 57.090 56.329 -0.004 0.000 1.920 156 c CB -2.750 39.758 42.510 -0.003 0.000 1.306 156 c HN 0.734 nan 8.230 nan 0.000 0.786 157 A N -0.127 122.692 122.820 -0.002 0.000 1.978 157 A HA -0.170 4.151 4.320 0.000 0.000 0.220 157 A C 1.609 179.195 177.584 0.002 0.000 1.170 157 A CA 2.317 54.354 52.037 -0.000 0.000 0.636 157 A CB -0.258 18.741 19.000 -0.002 0.000 0.810 157 A HN 0.679 nan 8.150 nan 0.000 0.448 158 D N -1.522 118.880 120.400 0.003 0.000 2.340 158 D HA 0.071 4.711 4.640 0.000 0.000 0.220 158 D C 0.689 176.997 176.300 0.014 0.000 1.039 158 D CA 0.924 54.928 54.000 0.007 0.000 0.866 158 D CB -0.050 40.752 40.800 0.004 0.000 0.913 158 D HN 0.582 nan 8.370 nan 0.000 0.523 159 c N -0.812 117.794 118.600 0.011 0.000 3.370 159 c HA 0.410 4.980 4.570 0.000 0.000 0.190 159 c C -1.636 172.459 174.090 0.008 0.000 1.647 159 c CA -1.426 54.910 56.329 0.012 0.000 1.277 159 c CB 0.575 43.092 42.510 0.012 0.000 2.037 159 c HN -0.078 nan 8.230 nan 0.000 0.537 160 P HA -0.032 nan 4.420 nan 0.000 0.225 160 P C 1.061 178.365 177.300 0.006 0.000 1.148 160 P CA 1.331 64.435 63.100 0.006 0.000 0.779 160 P CB 0.191 31.895 31.700 0.006 0.000 0.780 161 S N -1.289 114.416 115.700 0.008 0.000 2.578 161 S HA 0.415 4.885 4.470 0.000 0.000 0.231 161 S C 1.245 175.849 174.600 0.006 0.000 0.994 161 S CA 0.127 58.332 58.200 0.008 0.000 0.956 161 S CB 0.380 63.586 63.200 0.010 0.000 0.870 161 S HN 0.175 nan 8.310 nan 0.000 0.494 162 A N 0.251 123.074 122.820 0.006 0.000 2.605 162 A HA 0.382 4.702 4.320 0.000 0.000 0.292 162 A C 0.185 177.770 177.584 0.002 0.000 1.055 162 A CA -0.317 51.722 52.037 0.003 0.000 0.969 162 A CB -0.398 18.603 19.000 0.001 0.000 1.236 162 A HN 0.436 nan 8.150 nan 0.000 0.534 163 c N 1.352 119.954 118.600 0.003 0.000 2.325 163 c HA 0.653 5.223 4.570 0.000 0.000 0.347 163 c C -0.194 173.898 174.090 0.002 0.000 1.263 163 c CA -0.006 56.324 56.329 0.002 0.000 1.806 163 c CB -0.438 42.072 42.510 0.001 0.000 2.405 163 c HN 0.365 nan 8.230 nan 0.000 0.537 164 V N 8.291 128.207 119.914 0.003 0.000 2.407 164 V HA 0.434 4.554 4.120 0.000 0.000 0.291 164 V C -0.027 176.069 176.094 0.003 0.000 1.018 164 V CA -0.556 61.746 62.300 0.004 0.000 0.842 164 V CB 1.392 33.219 31.823 0.006 0.000 0.996 164 V HN 0.966 nan 8.190 nan 0.000 0.426 165 N N 4.947 123.647 118.700 0.001 0.000 2.699 165 N HA -0.214 4.526 4.740 0.000 0.000 0.256 165 N C 0.757 176.265 175.510 -0.004 0.000 0.993 165 N CA 1.109 54.159 53.050 -0.001 0.000 0.759 165 N CB -0.660 37.828 38.487 0.001 0.000 0.906 165 N HN 0.891 nan 8.380 nan 0.000 0.541 166 R N -2.944 117.552 120.500 -0.006 0.000 3.936 166 R HA -0.192 4.148 4.340 0.000 0.000 0.366 166 R C -0.492 175.800 176.300 -0.015 0.000 1.158 166 R CA 1.016 57.107 56.100 -0.013 0.000 0.969 166 R CB -1.473 28.815 30.300 -0.020 0.000 1.504 166 R HN 0.425 nan 8.270 nan 0.000 0.538 167 L N -0.179 121.041 121.223 -0.004 0.000 2.408 167 L HA 0.471 4.811 4.340 0.000 0.000 0.268 167 L C 0.251 177.126 176.870 0.007 0.000 0.986 167 L CA -1.010 53.832 54.840 0.003 0.000 0.820 167 L CB 2.310 44.377 42.059 0.014 0.000 1.303 167 L HN -0.021 nan 8.230 nan 0.000 0.411 168 c N 0.757 119.364 118.600 0.011 0.000 2.536 168 c HA 0.347 4.917 4.570 0.000 0.000 0.396 168 c C 1.523 175.613 174.090 0.001 0.000 1.279 168 c CA -0.294 56.040 56.329 0.008 0.000 2.148 168 c CB 0.657 43.177 42.510 0.016 0.000 2.584 168 c HN 0.904 nan 8.230 nan 0.000 0.579 169 T N -1.473 113.076 114.554 -0.008 0.000 3.174 169 T HA 0.080 4.431 4.350 0.000 0.000 0.269 169 T C 0.164 174.838 174.700 -0.043 0.000 1.017 169 T CA -0.255 61.835 62.100 -0.017 0.000 0.899 169 T CB -0.554 68.311 68.868 -0.005 0.000 1.077 169 T HN 0.776 nan 8.240 nan 0.000 0.552 170 N N 1.436 120.104 118.700 -0.054 0.000 2.886 170 N HA 0.293 5.034 4.740 0.000 0.000 0.285 170 N C -3.331 172.110 175.510 -0.115 0.000 1.706 170 N CA -1.938 51.072 53.050 -0.066 0.000 0.904 170 N CB 1.050 39.522 38.487 -0.025 0.000 1.224 170 N HN 0.214 nan 8.380 nan 0.000 0.488 171 P HA 0.071 nan 4.420 nan 0.000 0.276 171 P C 0.118 177.280 177.300 -0.229 0.000 1.230 171 P CA -0.398 62.487 63.100 -0.359 0.000 0.776 171 P CB 1.118 32.215 31.700 -1.005 0.000 0.888 172 c N 4.266 122.787 118.600 -0.131 0.000 2.576 172 c HA 0.149 4.719 4.570 0.000 0.000 0.401 172 c C 1.932 175.943 174.090 -0.132 0.000 1.314 172 c CA -0.149 56.134 56.329 -0.076 0.000 1.855 172 c CB -1.863 40.661 42.510 0.024 0.000 2.537 172 c HN 0.597 nan 8.230 nan 0.000 0.578 173 N N 2.128 120.657 118.700 -0.285 0.000 2.396 173 N HA -0.010 4.730 4.740 0.000 0.000 0.180 173 N C -0.573 174.719 175.510 -0.363 0.000 1.028 173 N CA 0.864 53.685 53.050 -0.381 0.000 0.893 173 N CB 0.087 38.237 38.487 -0.562 0.000 0.967 173 N HN 0.763 nan 8.380 nan 0.000 0.440 174 Y N 0.291 120.614 120.300 0.039 0.000 2.488 174 Y HA 0.384 4.934 4.550 0.000 0.000 0.325 174 Y C 0.167 176.083 175.900 0.027 0.000 1.204 174 Y CA -1.042 57.083 58.100 0.042 0.000 1.229 174 Y CB 0.628 39.135 38.460 0.078 0.000 1.274 174 Y HN -0.153 nan 8.280 nan 0.000 0.493 175 N N 1.071 119.878 118.700 0.179 0.000 2.272 175 N HA 0.254 4.994 4.740 0.000 0.000 0.305 175 N C -1.455 174.088 175.510 0.056 0.000 1.103 175 N CA -0.821 52.287 53.050 0.097 0.000 0.791 175 N CB 1.475 39.995 38.487 0.054 0.000 1.356 175 N HN 0.595 nan 8.380 nan 0.000 0.486 176 N N 0.636 119.357 118.700 0.034 0.000 2.529 176 N HA 0.121 4.862 4.740 0.000 0.000 0.278 176 N C 0.220 175.668 175.510 -0.104 0.000 1.146 176 N CA -0.084 52.953 53.050 -0.022 0.000 0.980 176 N CB 1.077 39.577 38.487 0.021 0.000 1.124 176 N HN 0.424 nan 8.380 nan 0.000 0.458 177 D N 0.477 120.701 120.400 -0.292 0.000 2.289 177 D HA 0.086 4.726 4.640 0.000 0.000 0.207 177 D C -0.232 175.698 176.300 -0.617 0.000 0.966 177 D CA 0.971 54.645 54.000 -0.543 0.000 0.868 177 D CB 0.189 40.481 40.800 -0.848 0.000 0.943 177 D HN 0.428 nan 8.370 nan 0.000 0.514 178 F N -0.548 119.444 119.950 0.070 0.000 2.561 178 F HA 0.247 4.774 4.527 0.000 0.000 0.321 178 F C 1.432 177.266 175.800 0.057 0.000 1.065 178 F CA -0.997 57.043 58.000 0.066 0.000 0.934 178 F CB 1.693 40.745 39.000 0.087 0.000 1.215 178 F HN -0.332 nan 8.300 nan 0.000 0.471 179 S N -0.696 115.149 115.700 0.241 0.000 2.558 179 S HA -0.094 4.377 4.470 0.000 0.000 0.217 179 S C 0.785 175.456 174.600 0.119 0.000 0.975 179 S CA 0.393 58.681 58.200 0.145 0.000 0.912 179 S CB -0.514 62.754 63.200 0.112 0.000 0.776 179 S HN 0.731 nan 8.310 nan 0.000 0.526 180 N N 0.380 119.164 118.700 0.140 0.000 2.251 180 N HA 0.141 4.881 4.740 0.000 0.000 0.217 180 N C 0.894 176.463 175.510 0.099 0.000 1.124 180 N CA -0.296 52.809 53.050 0.091 0.000 0.843 180 N CB -1.230 37.293 38.487 0.060 0.000 1.024 180 N HN 0.291 nan 8.380 nan 0.000 0.501 181 c N 0.808 119.492 118.600 0.139 0.000 2.410 181 c HA -0.056 4.515 4.570 0.000 0.000 0.281 181 c C 2.571 176.679 174.090 0.029 0.000 1.318 181 c CA 0.855 57.254 56.329 0.116 0.000 1.776 181 c CB -0.867 41.713 42.510 0.116 0.000 1.942 181 c HN 0.594 nan 8.230 nan 0.000 0.508 182 K N 1.356 121.771 120.400 0.025 0.000 2.002 182 K HA -0.165 4.156 4.320 0.000 0.000 0.209 182 K C 2.162 178.755 176.600 -0.011 0.000 1.048 182 K CA 2.178 58.464 56.287 -0.000 0.000 0.930 182 K CB -0.171 32.334 32.500 0.008 0.000 0.714 182 K HN 0.607 nan 8.250 nan 0.000 0.438 183 S N 0.451 116.151 115.700 0.000 0.000 2.436 183 S HA -0.046 4.424 4.470 0.000 0.000 0.228 183 S C 2.061 176.650 174.600 -0.019 0.000 1.014 183 S CA 0.527 58.723 58.200 -0.007 0.000 0.950 183 S CB -0.427 62.774 63.200 0.002 0.000 0.784 183 S HN 0.292 nan 8.310 nan 0.000 0.504 184 L N 1.316 122.531 121.223 -0.014 0.000 2.042 184 L HA -0.085 4.255 4.340 0.000 0.000 0.210 184 L C 3.177 179.981 176.870 -0.111 0.000 1.076 184 L CA 1.337 56.151 54.840 -0.044 0.000 0.749 184 L CB -0.805 41.250 42.059 -0.007 0.000 0.893 184 L HN 0.487 nan 8.230 nan 0.000 0.432 185 A N 1.087 123.843 122.820 -0.106 0.000 1.855 185 A HA -0.240 4.080 4.320 0.000 0.000 0.215 185 A C 2.300 179.821 177.584 -0.105 0.000 1.191 185 A CA 2.037 53.990 52.037 -0.141 0.000 0.613 185 A CB -0.454 18.462 19.000 -0.140 0.000 0.829 185 A HN 0.525 nan 8.150 nan 0.000 0.442 186 K N -0.035 120.326 120.400 -0.066 0.000 2.155 186 K HA -0.122 4.198 4.320 0.000 0.000 0.203 186 K C 1.890 178.463 176.600 -0.044 0.000 1.052 186 K CA 1.673 57.933 56.287 -0.045 0.000 0.948 186 K CB -0.213 32.272 32.500 -0.025 0.000 0.728 186 K HN 0.298 nan 8.250 nan 0.000 0.448 187 K N 1.873 122.245 120.400 -0.047 0.000 2.026 187 K HA -0.121 4.200 4.320 0.000 0.000 0.208 187 K C 2.068 178.636 176.600 -0.052 0.000 1.048 187 K CA 2.062 58.325 56.287 -0.039 0.000 0.929 187 K CB -0.240 32.242 32.500 -0.030 0.000 0.713 187 K HN 0.328 nan 8.250 nan 0.000 0.439 188 S N -0.396 115.253 115.700 -0.085 0.000 2.496 188 S HA 0.090 4.560 4.470 0.000 0.000 0.224 188 S C 0.275 174.821 174.600 -0.091 0.000 0.996 188 S CA 0.065 58.202 58.200 -0.104 0.000 0.927 188 S CB -0.039 63.049 63.200 -0.186 0.000 0.774 188 S HN 0.254 nan 8.310 nan 0.000 0.524 189 K N -0.099 120.252 120.400 -0.081 0.000 3.071 189 K HA -0.179 4.141 4.320 0.000 0.000 0.265 189 K C 0.234 176.786 176.600 -0.081 0.000 1.060 189 K CA 0.744 56.992 56.287 -0.064 0.000 0.767 189 K CB -3.082 29.395 32.500 -0.038 0.000 1.241 189 K HN 0.711 nan 8.250 nan 0.000 0.486 190 c N -0.462 118.057 118.600 -0.135 0.000 4.235 190 c HA -0.195 4.375 4.570 0.000 0.000 0.301 190 c C 1.609 175.630 174.090 -0.114 0.000 1.409 190 c CA 1.256 57.481 56.329 -0.173 0.000 2.024 190 c CB -2.062 40.334 42.510 -0.191 0.000 1.286 190 c HN 0.647 nan 8.230 nan 0.000 0.746 191 Q N -1.104 118.629 119.800 -0.111 0.000 2.319 191 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 191 Q C 0.693 176.644 176.000 -0.083 0.000 0.884 191 Q CA 0.520 56.281 55.803 -0.069 0.000 0.938 191 Q CB 0.551 29.259 28.738 -0.049 0.000 1.098 191 Q HN 0.798 nan 8.270 nan 0.000 0.517 192 T N 0.242 114.701 114.554 -0.160 0.000 2.794 192 T HA 0.089 4.439 4.350 0.000 0.000 0.280 192 T C 0.619 175.202 174.700 -0.196 0.000 0.987 192 T CA -0.474 61.514 62.100 -0.186 0.000 0.993 192 T CB 1.958 70.630 68.868 -0.327 0.000 0.939 192 T HN 0.012 nan 8.240 nan 0.000 0.449 193 E N 2.585 122.750 120.200 -0.059 0.000 2.058 193 E HA -0.135 4.215 4.350 0.000 0.000 0.194 193 E C 1.940 178.569 176.600 0.048 0.000 0.997 193 E CA 1.832 58.243 56.400 0.018 0.000 0.801 193 E CB -0.103 29.645 29.700 0.080 0.000 0.746 193 E HN 0.880 nan 8.360 nan 0.000 0.450 194 W N 0.320 121.640 121.300 0.035 0.000 2.374 194 W HA -0.093 4.568 4.660 0.000 0.000 0.288 194 W C 1.544 178.098 176.519 0.058 0.000 1.218 194 W CA 0.611 57.986 57.345 0.050 0.000 1.245 194 W CB -0.706 28.786 29.460 0.054 0.000 1.126 194 W HN 0.036 nan 8.180 nan 0.000 0.545 195 I N 1.633 121.790 120.570 -0.688 0.000 2.439 195 I HA -0.210 3.960 4.170 0.000 0.000 0.251 195 I C 2.606 178.528 176.117 -0.324 0.000 1.139 195 I CA 1.355 62.244 61.300 -0.685 0.000 1.438 195 I CB -0.424 37.029 38.000 -0.913 0.000 1.085 195 I HN -0.146 nan 8.210 nan 0.000 0.427 196 K N 1.223 121.476 120.400 -0.245 0.000 2.097 196 K HA -0.191 4.129 4.320 0.000 0.000 0.205 196 K C 2.110 178.689 176.600 -0.035 0.000 1.050 196 K CA 1.454 57.627 56.287 -0.191 0.000 0.938 196 K CB -0.044 32.483 32.500 0.046 0.000 0.718 196 K HN 0.357 nan 8.250 nan 0.000 0.442 197 K N 0.745 121.171 120.400 0.045 0.000 2.186 197 K HA -0.039 4.281 4.320 0.000 0.000 0.202 197 K C 1.503 178.141 176.600 0.063 0.000 1.052 197 K CA 1.171 57.510 56.287 0.087 0.000 0.965 197 K CB 0.222 32.792 32.500 0.117 0.000 0.746 197 K HN -0.108 nan 8.250 nan 0.000 0.457 198 K N -0.415 120.044 120.400 0.097 0.000 2.354 198 K HA 0.179 4.500 4.320 0.000 0.000 0.194 198 K C -0.146 176.439 176.600 -0.026 0.000 1.045 198 K CA 0.152 56.475 56.287 0.059 0.000 1.026 198 K CB 0.766 33.443 32.500 0.294 0.000 0.866 198 K HN 0.084 nan 8.250 nan 0.000 0.530 199 c N 2.418 120.994 118.600 -0.040 0.000 2.808 199 c HA 0.245 4.815 4.570 0.000 0.000 0.261 199 c C -1.604 172.338 174.090 -0.247 0.000 1.574 199 c CA -1.259 55.012 56.329 -0.097 0.000 1.611 199 c CB 0.092 42.559 42.510 -0.072 0.000 2.726 199 c HN 0.270 nan 8.230 nan 0.000 0.528 200 P HA -0.096 nan 4.420 nan 0.000 0.219 200 P C 1.539 178.646 177.300 -0.322 0.000 1.150 200 P CA 1.685 64.560 63.100 -0.376 0.000 0.814 200 P CB 0.319 31.932 31.700 -0.145 0.000 0.787 201 A N 0.455 123.237 122.820 -0.064 0.000 1.877 201 A HA -0.126 4.195 4.320 0.000 0.000 0.216 201 A C 2.493 180.032 177.584 -0.074 0.000 1.186 201 A CA 2.149 54.220 52.037 0.056 0.000 0.620 201 A CB -1.526 17.535 19.000 0.102 0.000 0.822 201 A HN 0.172 nan 8.150 nan 0.000 0.443 202 S N -1.197 114.429 115.700 -0.125 0.000 2.402 202 S HA -0.158 4.312 4.470 0.000 0.000 0.229 202 S C 1.903 176.361 174.600 -0.237 0.000 1.021 202 S CA 1.259 59.377 58.200 -0.137 0.000 0.974 202 S CB -0.581 62.560 63.200 -0.099 0.000 0.800 202 S HN 0.699 nan 8.310 nan 0.000 0.484 203 c N 0.377 118.723 118.600 -0.423 0.000 2.500 203 c HA 0.125 4.695 4.570 0.000 0.000 0.279 203 c C 2.068 175.859 174.090 -0.498 0.000 1.288 203 c CA 0.336 56.303 56.329 -0.603 0.000 1.710 203 c CB -1.217 40.601 42.510 -1.154 0.000 2.052 203 c HN 0.563 nan 8.230 nan 0.000 0.488 204 F N -0.431 119.356 119.950 -0.271 0.000 2.678 204 F HA 0.258 4.785 4.527 0.000 0.000 0.291 204 F C 1.223 176.815 175.800 -0.346 0.000 1.123 204 F CA -0.755 57.080 58.000 -0.275 0.000 1.395 204 F CB -0.974 37.805 39.000 -0.369 0.000 1.121 204 F HN 0.074 nan 8.300 nan 0.000 0.592 205 c N 2.334 120.839 118.600 -0.159 0.000 2.347 205 c HA 0.406 4.976 4.570 0.000 0.000 0.353 205 c C -0.017 173.848 174.090 -0.376 0.000 1.273 205 c CA -0.451 55.804 56.329 -0.123 0.000 1.861 205 c CB -0.884 41.661 42.510 0.059 0.000 2.420 205 c HN 0.264 nan 8.230 nan 0.000 0.542 206 H N 3.588 122.716 119.070 0.097 0.000 2.589 206 H HA 0.259 4.815 4.556 0.000 0.000 0.335 206 H C 0.200 175.555 175.328 0.045 0.000 1.019 206 H CA -0.277 55.808 56.048 0.061 0.000 1.213 206 H CB 0.956 30.753 29.762 0.057 0.000 1.472 206 H HN 0.747 nan 8.280 nan 0.000 0.508 207 N N 1.533 120.310 118.700 0.129 0.000 2.725 207 N HA -0.195 4.545 4.740 0.000 0.000 0.249 207 N C -0.379 175.162 175.510 0.051 0.000 1.103 207 N CA 0.997 54.093 53.050 0.076 0.000 0.707 207 N CB -0.561 37.967 38.487 0.070 0.000 1.043 207 N HN 0.549 nan 8.380 nan 0.000 0.553 208 K N -0.089 120.337 120.400 0.043 0.000 2.238 208 K HA 0.620 4.940 4.320 0.000 0.000 0.239 208 K C 0.454 177.072 176.600 0.030 0.000 0.987 208 K CA -0.520 55.779 56.287 0.021 0.000 0.857 208 K CB 1.394 33.900 32.500 0.010 0.000 1.154 208 K HN 0.030 nan 8.250 nan 0.000 0.439 209 I N 2.367 122.952 120.570 0.026 0.000 2.342 209 I HA 0.238 4.408 4.170 0.000 0.000 0.291 209 I C -0.176 176.004 176.117 0.106 0.000 1.010 209 I CA -0.041 61.305 61.300 0.077 0.000 1.308 209 I CB 0.509 38.569 38.000 0.100 0.000 1.400 209 I HN 0.346 nan 8.210 nan 0.000 0.488 210 I N 0.000 120.663 120.570 0.155 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.401 61.300 0.168 0.000 1.566 210 I CB 0.000 38.066 38.000 0.110 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494