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 2giz_1_B DATA FIRST_RESID 6 DATA SEQUENCE SESTRRKKKQ KEIVDLHNSL RRRVSPTASN MLKMEWYPEA ASNAERWANT DATA SEQUENCE cSLNHSPDNL RVLEGIQcGE SIYMSSNART WTEIIHLWHD EYKNFVYGVG DATA SEQUENCE ANPPGSVTGH YTQIVWYQTY RAGcAVSYcP SSAWSYFYVc QYcPSGNFQG DATA SEQUENCE KTATPYKLGP PcGDcPSAcD NGLcTNPcTI YNKLTNcDSL LKQSScQDDW DATA SEQUENCE IKSNcPAScF cRNKII 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.652 174.600 0.086 0.000 1.055 6 S CA 0.000 58.224 58.200 0.040 0.000 1.107 6 S CB 0.000 63.221 63.200 0.034 0.000 0.593 7 E N 1.121 121.397 120.200 0.127 0.000 2.444 7 E HA 0.195 4.545 4.350 -0.001 0.000 0.191 7 E C 0.481 177.304 176.600 0.372 0.000 1.041 7 E CA 0.091 56.656 56.400 0.275 0.000 0.883 7 E CB 0.635 30.461 29.700 0.211 0.000 1.024 7 E HN 0.562 nan 8.360 nan 0.000 0.470 8 S N 1.365 117.188 115.700 0.207 0.000 2.537 8 S HA 0.009 4.479 4.470 -0.001 0.000 0.286 8 S C 1.340 176.016 174.600 0.127 0.000 1.299 8 S CA 0.147 58.455 58.200 0.181 0.000 1.067 8 S CB 0.592 63.850 63.200 0.097 0.000 0.864 8 S HN 0.274 nan 8.310 nan 0.000 0.494 9 T N 2.807 117.437 114.554 0.126 0.000 3.194 9 T HA 0.188 4.538 4.350 -0.001 0.000 0.251 9 T C 1.224 175.881 174.700 -0.072 0.000 1.132 9 T CA 0.012 62.084 62.100 -0.047 0.000 1.028 9 T CB -0.205 68.678 68.868 0.024 0.000 0.976 9 T HN 0.691 nan 8.240 nan 0.000 0.535 10 R N 0.380 120.875 120.500 -0.008 0.000 2.299 10 R HA 0.220 4.559 4.340 -0.001 0.000 0.197 10 R C 0.664 176.919 176.300 -0.075 0.000 0.971 10 R CA 0.081 56.169 56.100 -0.019 0.000 1.030 10 R CB 0.193 30.506 30.300 0.021 0.000 0.932 10 R HN 0.308 nan 8.270 nan 0.000 0.477 11 R N 0.794 121.235 120.500 -0.099 0.000 2.254 11 R HA 0.103 4.443 4.340 -0.001 0.000 0.318 11 R C 0.598 176.775 176.300 -0.204 0.000 1.031 11 R CA -0.271 55.762 56.100 -0.112 0.000 0.905 11 R CB 1.201 31.460 30.300 -0.068 0.000 1.050 11 R HN -0.195 nan 8.270 nan 0.000 0.456 12 K N 2.009 122.294 120.400 -0.192 0.000 2.211 12 K HA -0.183 4.137 4.320 -0.001 0.000 0.204 12 K C 1.764 178.222 176.600 -0.235 0.000 1.047 12 K CA 1.434 57.571 56.287 -0.251 0.000 0.935 12 K CB 0.075 32.471 32.500 -0.173 0.000 0.728 12 K HN 0.368 nan 8.250 nan 0.000 0.452 13 K N 0.333 120.637 120.400 -0.160 0.000 2.057 13 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 13 K C 1.872 178.382 176.600 -0.150 0.000 1.049 13 K CA 1.465 57.677 56.287 -0.124 0.000 0.931 13 K CB 0.001 32.457 32.500 -0.075 0.000 0.714 13 K HN -0.158 nan 8.250 nan 0.000 0.440 14 K N 1.176 121.468 120.400 -0.179 0.000 2.097 14 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 14 K C 1.964 178.348 176.600 -0.360 0.000 1.050 14 K CA 1.517 57.687 56.287 -0.196 0.000 0.938 14 K CB -0.034 32.373 32.500 -0.154 0.000 0.718 14 K HN 0.265 nan 8.250 nan 0.000 0.442 15 Q N 0.075 119.530 119.800 -0.576 0.000 2.061 15 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 15 Q C 2.065 177.789 176.000 -0.459 0.000 0.984 15 Q CA 1.974 57.194 55.803 -0.972 0.000 0.846 15 Q CB -0.220 27.668 28.738 -1.417 0.000 0.902 15 Q HN 0.280 nan 8.270 nan 0.000 0.421 16 K N 1.069 121.291 120.400 -0.297 0.000 2.057 16 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 16 K C 1.741 178.300 176.600 -0.069 0.000 1.049 16 K CA 1.504 57.711 56.287 -0.134 0.000 0.931 16 K CB 0.093 32.532 32.500 -0.103 0.000 0.714 16 K HN 0.189 nan 8.250 nan 0.000 0.440 17 E N 0.520 120.673 120.200 -0.079 0.000 2.051 17 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 17 E C 2.086 178.700 176.600 0.023 0.000 0.991 17 E CA 1.539 57.928 56.400 -0.019 0.000 0.799 17 E CB -0.126 29.569 29.700 -0.008 0.000 0.748 17 E HN 0.360 nan 8.360 nan 0.000 0.449 18 I N 0.601 121.166 120.570 -0.008 0.000 2.179 18 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 18 I C 2.345 178.606 176.117 0.241 0.000 1.088 18 I CA 0.825 62.186 61.300 0.102 0.000 1.357 18 I CB -0.184 37.809 38.000 -0.012 0.000 1.051 18 I HN 0.003 nan 8.210 nan 0.000 0.409 19 V N 0.676 120.685 119.914 0.159 0.000 2.307 19 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 19 V C 2.071 178.259 176.094 0.156 0.000 1.045 19 V CA 1.965 64.367 62.300 0.169 0.000 1.024 19 V CB -0.662 31.251 31.823 0.150 0.000 0.651 19 V HN 0.378 nan 8.190 nan 0.000 0.449 20 D N -0.023 120.435 120.400 0.097 0.000 2.123 20 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 20 D C 1.937 178.282 176.300 0.075 0.000 0.992 20 D CA 1.176 55.219 54.000 0.072 0.000 0.833 20 D CB -0.336 40.487 40.800 0.039 0.000 0.954 20 D HN 0.327 nan 8.370 nan 0.000 0.455 21 L N 0.366 121.636 121.223 0.078 0.000 2.056 21 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 21 L C 1.962 178.832 176.870 -0.000 0.000 1.078 21 L CA 1.889 56.736 54.840 0.012 0.000 0.749 21 L CB -0.822 41.218 42.059 -0.031 0.000 0.901 21 L HN 0.033 nan 8.230 nan 0.000 0.433 22 H N -0.311 118.786 119.070 0.044 0.000 2.319 22 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 22 H C 2.109 177.466 175.328 0.048 0.000 1.092 22 H CA 2.066 58.161 56.048 0.079 0.000 1.302 22 H CB -0.114 29.738 29.762 0.149 0.000 1.373 22 H HN 0.369 nan 8.280 nan 0.000 0.497 23 N N -0.467 118.340 118.700 0.179 0.000 2.223 23 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 23 N C 2.057 177.594 175.510 0.044 0.000 1.016 23 N CA 1.114 54.225 53.050 0.102 0.000 0.863 23 N CB -0.352 38.188 38.487 0.088 0.000 0.983 23 N HN 0.217 nan 8.380 nan 0.000 0.429 24 S N 0.613 116.326 115.700 0.022 0.000 2.368 24 S HA 0.057 4.526 4.470 -0.001 0.000 0.224 24 S C 1.986 176.560 174.600 -0.043 0.000 1.029 24 S CA 0.588 58.782 58.200 -0.010 0.000 0.988 24 S CB -0.123 63.069 63.200 -0.013 0.000 0.838 24 S HN 0.213 nan 8.310 nan 0.000 0.462 25 L N 0.579 121.750 121.223 -0.086 0.000 2.093 25 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 25 L C 2.791 179.646 176.870 -0.024 0.000 1.085 25 L CA 1.150 55.903 54.840 -0.145 0.000 0.755 25 L CB -0.418 41.456 42.059 -0.308 0.000 0.904 25 L HN 0.235 nan 8.230 nan 0.000 0.435 26 R N -0.290 120.212 120.500 0.003 0.000 2.115 26 R HA -0.066 4.273 4.340 -0.001 0.000 0.226 26 R C 2.368 178.639 176.300 -0.048 0.000 1.100 26 R CA 0.850 56.946 56.100 -0.007 0.000 0.980 26 R CB -0.144 30.174 30.300 0.029 0.000 0.875 26 R HN 0.301 nan 8.270 nan 0.000 0.445 27 R N 0.147 120.630 120.500 -0.029 0.000 2.148 27 R HA 0.016 4.355 4.340 -0.001 0.000 0.223 27 R C 1.515 177.790 176.300 -0.042 0.000 1.088 27 R CA 0.847 56.925 56.100 -0.037 0.000 0.985 27 R CB 0.097 30.386 30.300 -0.019 0.000 0.880 27 R HN 0.115 nan 8.270 nan 0.000 0.451 28 R N 1.033 121.514 120.500 -0.032 0.000 2.356 28 R HA 0.083 4.422 4.340 -0.001 0.000 0.234 28 R C 0.301 176.600 176.300 -0.002 0.000 0.929 28 R CA -0.143 55.944 56.100 -0.021 0.000 1.084 28 R CB 0.361 30.646 30.300 -0.024 0.000 1.105 28 R HN 0.014 nan 8.270 nan 0.000 0.515 29 V N -0.959 118.944 119.914 -0.018 0.000 3.032 29 V HA 0.124 4.243 4.120 -0.001 0.000 0.307 29 V C 0.300 176.417 176.094 0.038 0.000 1.097 29 V CA -0.320 61.995 62.300 0.026 0.000 1.191 29 V CB 1.460 33.188 31.823 -0.158 0.000 0.964 29 V HN 0.016 nan 8.190 nan 0.000 0.494 30 S N 4.209 119.996 115.700 0.145 0.000 2.677 30 S HA 0.634 5.104 4.470 -0.001 0.000 0.283 30 S C -2.062 172.678 174.600 0.233 0.000 1.159 30 S CA -0.954 57.326 58.200 0.132 0.000 1.001 30 S CB 1.378 64.635 63.200 0.095 0.000 1.032 30 S HN 1.060 nan 8.310 nan 0.000 0.487 31 P HA 0.220 nan 4.420 nan 0.000 0.273 31 P C -0.008 177.334 177.300 0.071 0.000 1.250 31 P CA -0.244 62.892 63.100 0.060 0.000 0.793 31 P CB -0.011 31.649 31.700 -0.067 0.000 1.011 32 T N -2.239 112.313 114.554 -0.004 0.000 2.898 32 T HA 0.495 4.845 4.350 -0.001 0.000 0.301 32 T C 0.146 174.805 174.700 -0.069 0.000 1.049 32 T CA -0.672 61.391 62.100 -0.062 0.000 1.095 32 T CB 0.313 69.150 68.868 -0.052 0.000 0.976 32 T HN 0.607 nan 8.240 nan 0.000 0.539 33 A N 1.575 124.273 122.820 -0.203 0.000 2.330 33 A HA 0.621 4.941 4.320 -0.001 0.000 0.327 33 A C 1.050 178.575 177.584 -0.100 0.000 1.155 33 A CA -0.435 51.494 52.037 -0.180 0.000 0.803 33 A CB 1.279 19.956 19.000 -0.537 0.000 1.208 33 A HN 1.134 nan 8.150 nan 0.000 0.477 34 S N 0.657 116.323 115.700 -0.057 0.000 2.535 34 S HA -0.000 4.469 4.470 -0.001 0.000 0.214 34 S C 0.475 175.032 174.600 -0.071 0.000 0.980 34 S CA 0.504 58.666 58.200 -0.062 0.000 0.907 34 S CB -0.186 62.980 63.200 -0.056 0.000 0.790 34 S HN 0.857 nan 8.310 nan 0.000 0.510 35 N N 0.242 118.889 118.700 -0.089 0.000 2.451 35 N HA 0.288 5.027 4.740 -0.001 0.000 0.271 35 N C -0.579 174.957 175.510 0.043 0.000 1.410 35 N CA -0.450 52.556 53.050 -0.073 0.000 0.884 35 N CB -0.269 38.077 38.487 -0.235 0.000 1.332 35 N HN 0.267 nan 8.380 nan 0.000 0.498 36 M N 1.662 121.271 119.600 0.016 0.000 2.266 36 M HA 0.297 4.777 4.480 -0.001 0.000 0.340 36 M C -0.626 175.715 176.300 0.070 0.000 1.486 36 M CA -0.293 55.040 55.300 0.054 0.000 1.209 36 M CB 0.092 32.660 32.600 -0.052 0.000 1.714 36 M HN 0.153 nan 8.290 nan 0.000 0.459 37 L N 4.470 125.764 121.223 0.118 0.000 2.461 37 L HA 0.179 4.518 4.340 -0.001 0.000 0.272 37 L C 0.552 177.479 176.870 0.095 0.000 1.197 37 L CA -0.106 54.787 54.840 0.088 0.000 0.836 37 L CB 0.424 42.541 42.059 0.097 0.000 1.105 37 L HN 0.608 nan 8.230 nan 0.000 0.477 38 K N 3.419 123.865 120.400 0.077 0.000 2.298 38 K HA 0.319 4.638 4.320 -0.001 0.000 0.280 38 K C -0.452 176.227 176.600 0.132 0.000 1.032 38 K CA -0.377 55.961 56.287 0.086 0.000 0.958 38 K CB 0.748 33.285 32.500 0.061 0.000 0.978 38 K HN 0.495 nan 8.250 nan 0.000 0.472 39 M N 3.278 122.954 119.600 0.127 0.000 2.291 39 M HA 0.172 4.651 4.480 -0.001 0.000 0.324 39 M C -0.128 176.233 176.300 0.103 0.000 1.148 39 M CA -0.059 55.312 55.300 0.119 0.000 1.104 39 M CB 1.407 34.064 32.600 0.094 0.000 1.483 39 M HN 0.687 nan 8.290 nan 0.000 0.467 40 E N 0.904 121.148 120.200 0.072 0.000 2.408 40 E HA 0.270 4.620 4.350 -0.001 0.000 0.275 40 E C -1.643 175.014 176.600 0.096 0.000 0.935 40 E CA -0.972 55.488 56.400 0.100 0.000 0.775 40 E CB 1.479 31.244 29.700 0.108 0.000 1.277 40 E HN 0.746 nan 8.360 nan 0.000 0.455 41 W N 2.798 124.078 121.300 -0.032 0.000 2.181 41 W HA 0.162 4.821 4.660 -0.001 0.000 0.335 41 W C -1.440 175.103 176.519 0.040 0.000 1.310 41 W CA -0.078 57.243 57.345 -0.040 0.000 1.226 41 W CB 0.925 30.354 29.460 -0.052 0.000 1.155 41 W HN 0.593 nan 8.180 nan 0.000 0.565 42 Y N 8.874 128.759 120.300 -0.692 0.000 2.526 42 Y HA 0.277 4.827 4.550 -0.001 0.000 0.328 42 Y C -1.862 173.694 175.900 -0.574 0.000 0.995 42 Y CA -3.334 54.475 58.100 -0.485 0.000 1.304 42 Y CB 0.857 39.041 38.460 -0.460 0.000 1.096 42 Y HN 0.180 nan 8.280 nan 0.000 0.499 43 P HA -0.211 nan 4.420 nan 0.000 0.216 43 P C 0.998 178.035 177.300 -0.438 0.000 1.154 43 P CA 2.009 64.976 63.100 -0.221 0.000 0.865 43 P CB 0.603 32.285 31.700 -0.030 0.000 0.789 44 E N -0.676 119.064 120.200 -0.766 0.000 2.085 44 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 44 E C 2.129 178.324 176.600 -0.676 0.000 0.994 44 E CA 1.655 57.604 56.400 -0.751 0.000 0.801 44 E CB -1.055 28.060 29.700 -0.975 0.000 0.743 44 E HN 0.179 nan 8.360 nan 0.000 0.453 45 A N 0.622 122.912 122.820 -0.882 0.000 1.929 45 A HA 0.050 4.370 4.320 -0.001 0.000 0.216 45 A C 2.316 179.644 177.584 -0.426 0.000 1.176 45 A CA 1.469 53.195 52.037 -0.518 0.000 0.628 45 A CB -0.632 18.126 19.000 -0.404 0.000 0.816 45 A HN 0.276 nan 8.150 nan 0.000 0.444 46 A N -0.415 122.100 122.820 -0.509 0.000 1.902 46 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 46 A C 2.423 179.933 177.584 -0.123 0.000 1.181 46 A CA 2.039 53.887 52.037 -0.315 0.000 0.623 46 A CB -0.771 18.131 19.000 -0.163 0.000 0.818 46 A HN 0.433 nan 8.150 nan 0.000 0.443 47 S N -0.080 115.536 115.700 -0.140 0.000 2.383 47 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 47 S C 1.954 176.521 174.600 -0.055 0.000 1.026 47 S CA 1.400 59.557 58.200 -0.070 0.000 0.981 47 S CB -0.431 62.718 63.200 -0.085 0.000 0.818 47 S HN 0.731 nan 8.310 nan 0.000 0.472 48 N N 1.606 120.244 118.700 -0.104 0.000 2.188 48 N HA 0.026 4.765 4.740 -0.001 0.000 0.184 48 N C 1.623 177.142 175.510 0.015 0.000 1.018 48 N CA 1.237 54.254 53.050 -0.056 0.000 0.858 48 N CB -0.354 38.066 38.487 -0.113 0.000 0.989 48 N HN 0.341 nan 8.380 nan 0.000 0.426 49 A N 0.318 123.123 122.820 -0.023 0.000 1.930 49 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 49 A C 2.093 179.731 177.584 0.090 0.000 1.175 49 A CA 1.537 53.599 52.037 0.041 0.000 0.627 49 A CB -0.672 18.312 19.000 -0.025 0.000 0.815 49 A HN 0.537 nan 8.150 nan 0.000 0.443 50 E N -0.226 120.010 120.200 0.061 0.000 2.072 50 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 50 E C 2.257 178.906 176.600 0.081 0.000 0.985 50 E CA 0.944 57.386 56.400 0.072 0.000 0.801 50 E CB -0.119 29.618 29.700 0.063 0.000 0.750 50 E HN 0.575 nan 8.360 nan 0.000 0.452 51 R N -0.057 120.499 120.500 0.094 0.000 2.083 51 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 51 R C 2.301 178.709 176.300 0.180 0.000 1.137 51 R CA 1.720 57.889 56.100 0.115 0.000 0.951 51 R CB -0.550 29.820 30.300 0.116 0.000 0.851 51 R HN 0.497 nan 8.270 nan 0.000 0.434 52 W N 0.993 122.309 121.300 0.026 0.000 2.379 52 W HA -0.161 4.498 4.660 -0.001 0.000 0.307 52 W C 2.017 178.611 176.519 0.125 0.000 1.200 52 W CA 1.302 58.689 57.345 0.069 0.000 1.297 52 W CB -0.105 29.384 29.460 0.049 0.000 1.140 52 W HN 0.154 nan 8.180 nan 0.000 0.507 53 A N 1.028 123.850 122.820 0.002 0.000 1.940 53 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 53 A C 1.592 179.207 177.584 0.052 0.000 1.176 53 A CA 1.877 53.847 52.037 -0.111 0.000 0.631 53 A CB -1.165 17.747 19.000 -0.147 0.000 0.814 53 A HN 0.347 nan 8.150 nan 0.000 0.446 54 N N -0.041 118.666 118.700 0.013 0.000 2.520 54 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 54 N C 1.657 177.134 175.510 -0.055 0.000 1.068 54 N CA 1.630 54.681 53.050 0.003 0.000 0.911 54 N CB -0.492 38.005 38.487 0.017 0.000 0.961 54 N HN 0.752 nan 8.380 nan 0.000 0.446 55 T N -3.319 111.150 114.554 -0.143 0.000 3.067 55 T HA -0.013 4.337 4.350 -0.001 0.000 0.261 55 T C 1.212 175.764 174.700 -0.248 0.000 1.110 55 T CA 0.240 62.201 62.100 -0.232 0.000 1.113 55 T CB -0.565 68.029 68.868 -0.456 0.000 0.917 55 T HN 0.241 nan 8.240 nan 0.000 0.499 56 c N 2.363 120.850 118.600 -0.188 0.000 4.356 56 c HA -0.191 4.378 4.570 -0.001 0.000 0.296 56 c C 2.256 176.080 174.090 -0.443 0.000 1.424 56 c CA 0.530 56.705 56.329 -0.256 0.000 2.000 56 c CB -3.351 39.039 42.510 -0.200 0.000 1.262 56 c HN 0.889 nan 8.230 nan 0.000 0.789 57 S N -0.135 115.233 115.700 -0.553 0.000 2.423 57 S HA -0.002 4.468 4.470 -0.001 0.000 0.231 57 S C 1.023 175.337 174.600 -0.477 0.000 1.014 57 S CA 1.262 59.184 58.200 -0.465 0.000 0.965 57 S CB -0.349 62.529 63.200 -0.536 0.000 0.785 57 S HN 1.151 nan 8.310 nan 0.000 0.495 58 L N 0.577 121.163 121.223 -1.063 0.000 3.843 58 L HA -0.211 4.128 4.340 -0.001 0.000 0.411 58 L C -0.018 176.663 176.870 -0.314 0.000 1.205 58 L CA 0.478 54.718 54.840 -1.000 0.000 0.945 58 L CB -2.574 39.213 42.059 -0.453 0.000 1.929 58 L HN 0.573 nan 8.230 nan 0.000 0.934 59 N N -1.606 117.086 118.700 -0.012 0.000 2.934 59 N HA 0.418 5.158 4.740 -0.001 0.000 0.253 59 N C -0.580 175.243 175.510 0.523 0.000 1.466 59 N CA -0.666 52.522 53.050 0.229 0.000 0.858 59 N CB 1.170 39.797 38.487 0.233 0.000 1.459 59 N HN 0.100 nan 8.380 nan 0.000 0.532 60 H N -0.253 119.063 119.070 0.411 0.000 2.629 60 H HA 0.274 4.830 4.556 -0.001 0.000 0.357 60 H C 0.086 175.445 175.328 0.051 0.000 1.121 60 H CA 0.161 56.370 56.048 0.269 0.000 1.406 60 H CB 0.802 30.624 29.762 0.101 0.000 1.456 60 H HN 0.596 nan 8.280 nan 0.000 0.579 61 S N 2.994 118.459 115.700 -0.392 0.000 2.632 61 S HA 0.357 4.827 4.470 -0.001 0.000 0.271 61 S C -2.566 171.749 174.600 -0.475 0.000 1.260 61 S CA -1.489 56.018 58.200 -1.155 0.000 1.010 61 S CB 1.232 63.367 63.200 -1.774 0.000 0.965 61 S HN 0.330 nan 8.310 nan 0.000 0.534 62 P HA 0.240 nan 4.420 nan 0.000 0.271 62 P C 0.100 177.282 177.300 -0.197 0.000 1.218 62 P CA -0.262 62.717 63.100 -0.201 0.000 0.780 62 P CB 0.367 31.982 31.700 -0.140 0.000 0.901 63 D N 1.494 121.811 120.400 -0.139 0.000 2.133 63 D HA -0.189 4.451 4.640 -0.001 0.000 0.195 63 D C 1.407 177.638 176.300 -0.114 0.000 0.997 63 D CA 1.731 55.655 54.000 -0.125 0.000 0.840 63 D CB -0.745 40.000 40.800 -0.092 0.000 0.947 63 D HN 0.579 nan 8.370 nan 0.000 0.452 64 N N 0.022 118.665 118.700 -0.094 0.000 2.443 64 N HA -0.143 4.597 4.740 -0.001 0.000 0.184 64 N C 1.336 176.794 175.510 -0.087 0.000 1.037 64 N CA 0.577 53.582 53.050 -0.075 0.000 0.896 64 N CB -0.200 38.256 38.487 -0.051 0.000 0.959 64 N HN 0.075 nan 8.380 nan 0.000 0.442 65 L N -0.262 120.886 121.223 -0.126 0.000 2.592 65 L HA 0.263 4.602 4.340 -0.001 0.000 0.227 65 L C 0.651 177.438 176.870 -0.139 0.000 1.127 65 L CA 0.521 55.285 54.840 -0.127 0.000 0.884 65 L CB -0.456 41.498 42.059 -0.175 0.000 1.065 65 L HN 0.296 nan 8.230 nan 0.000 0.457 66 R N -1.278 119.138 120.500 -0.141 0.000 2.662 66 R HA 0.266 4.606 4.340 -0.001 0.000 0.396 66 R C -0.364 175.866 176.300 -0.116 0.000 1.096 66 R CA -0.111 55.908 56.100 -0.135 0.000 1.081 66 R CB 1.185 31.394 30.300 -0.151 0.000 1.382 66 R HN -0.102 nan 8.270 nan 0.000 0.580 67 V N 2.904 122.756 119.914 -0.103 0.000 2.334 67 V HA 0.290 4.409 4.120 -0.001 0.000 0.267 67 V C -0.139 175.897 176.094 -0.097 0.000 1.040 67 V CA -0.304 61.934 62.300 -0.104 0.000 0.866 67 V CB 1.130 32.902 31.823 -0.085 0.000 1.019 67 V HN 0.244 nan 8.190 nan 0.000 0.468 68 L N 4.556 125.718 121.223 -0.102 0.000 2.287 68 L HA 0.518 4.857 4.340 -0.001 0.000 0.287 68 L C 0.744 177.577 176.870 -0.062 0.000 1.022 68 L CA -0.532 54.266 54.840 -0.070 0.000 0.814 68 L CB 1.150 43.184 42.059 -0.042 0.000 1.217 68 L HN 0.665 nan 8.230 nan 0.000 0.420 69 E N 2.768 122.944 120.200 -0.040 0.000 2.360 69 E HA -0.292 4.057 4.350 -0.001 0.000 0.238 69 E C 1.086 177.621 176.600 -0.108 0.000 1.186 69 E CA 0.523 56.910 56.400 -0.021 0.000 0.719 69 E CB -1.134 28.593 29.700 0.045 0.000 1.236 69 E HN 1.194 nan 8.360 nan 0.000 0.386 70 G N -0.529 108.192 108.800 -0.132 0.000 2.205 70 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.261 70 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.261 70 G C 0.333 174.929 174.900 -0.507 0.000 0.980 70 G CA 0.398 45.378 45.100 -0.200 0.000 0.632 70 G HN 0.406 nan 8.290 nan 0.000 0.533 71 I N 0.947 121.203 120.570 -0.523 0.000 2.377 71 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 71 I C 0.510 176.472 176.117 -0.258 0.000 0.987 71 I CA -0.966 60.032 61.300 -0.503 0.000 1.185 71 I CB 1.692 39.386 38.000 -0.510 0.000 1.341 71 I HN 0.093 nan 8.210 nan 0.000 0.455 72 Q N 5.154 124.830 119.800 -0.207 0.000 2.286 72 Q HA 0.201 4.541 4.340 -0.001 0.000 0.267 72 Q C -1.200 174.711 176.000 -0.149 0.000 1.028 72 Q CA 0.124 55.837 55.803 -0.149 0.000 0.901 72 Q CB 0.674 29.339 28.738 -0.121 0.000 1.183 72 Q HN 0.681 nan 8.270 nan 0.000 0.392 73 c N 3.289 121.810 118.600 -0.131 0.000 2.399 73 c HA 0.937 5.506 4.570 -0.001 0.000 0.348 73 c C 0.912 174.936 174.090 -0.111 0.000 1.183 73 c CA -0.387 55.873 56.329 -0.115 0.000 2.023 73 c CB 1.105 43.559 42.510 -0.093 0.000 2.361 73 c HN 1.007 nan 8.230 nan 0.000 0.521 74 G N 0.147 108.898 108.800 -0.082 0.000 2.557 74 G HA2 0.640 4.599 3.960 -0.001 0.000 0.302 74 G HA3 0.640 4.599 3.960 -0.001 0.000 0.302 74 G C -1.264 173.651 174.900 0.025 0.000 1.311 74 G CA -0.090 44.960 45.100 -0.084 0.000 1.030 74 G HN 0.836 nan 8.290 nan 0.000 0.509 75 E N -1.483 118.742 120.200 0.041 0.000 2.378 75 E HA 0.478 4.827 4.350 -0.001 0.000 0.283 75 E C -1.607 175.110 176.600 0.195 0.000 0.979 75 E CA -0.553 55.930 56.400 0.139 0.000 0.795 75 E CB 1.690 31.458 29.700 0.113 0.000 1.221 75 E HN 0.363 nan 8.360 nan 0.000 0.428 76 S N 3.498 119.302 115.700 0.174 0.000 2.521 76 S HA 0.643 5.113 4.470 -0.001 0.000 0.295 76 S C -0.530 174.153 174.600 0.139 0.000 1.098 76 S CA -0.720 57.488 58.200 0.013 0.000 0.999 76 S CB 0.868 63.628 63.200 -0.733 0.000 1.034 76 S HN 0.492 nan 8.310 nan 0.000 0.483 77 I N 0.049 120.810 120.570 0.317 0.000 3.002 77 I HA 0.801 4.970 4.170 -0.001 0.000 0.310 77 I C -1.736 174.794 176.117 0.688 0.000 1.087 77 I CA -1.047 60.540 61.300 0.479 0.000 1.017 77 I CB 2.004 40.168 38.000 0.273 0.000 1.226 77 I HN 0.639 nan 8.210 nan 0.000 0.443 78 Y N 3.987 124.564 120.300 0.462 0.000 2.519 78 Y HA 0.667 5.217 4.550 -0.001 0.000 0.336 78 Y C -1.190 174.827 175.900 0.195 0.000 1.089 78 Y CA -0.966 57.248 58.100 0.189 0.000 1.025 78 Y CB 2.237 40.605 38.460 -0.153 0.000 1.318 78 Y HN 0.738 nan 8.280 nan 0.000 0.452 79 M N 3.170 122.548 119.600 -0.371 0.000 2.457 79 M HA 0.806 5.285 4.480 -0.001 0.000 0.300 79 M C -1.516 174.532 176.300 -0.420 0.000 1.141 79 M CA -0.777 54.343 55.300 -0.299 0.000 0.901 79 M CB 2.244 34.367 32.600 -0.796 0.000 1.687 79 M HN 0.499 nan 8.290 nan 0.000 0.449 80 S N 0.278 116.081 115.700 0.172 0.000 2.556 80 S HA 0.528 4.997 4.470 -0.001 0.000 0.271 80 S C 0.053 175.060 174.600 0.678 0.000 1.135 80 S CA -0.458 57.987 58.200 0.407 0.000 0.858 80 S CB 2.443 65.874 63.200 0.384 0.000 1.114 80 S HN 0.792 nan 8.310 nan 0.000 0.468 81 S N 2.009 118.087 115.700 0.629 0.000 2.395 81 S HA 0.179 4.648 4.470 -0.001 0.000 0.225 81 S C 0.568 175.445 174.600 0.463 0.000 1.027 81 S CA 0.560 59.033 58.200 0.454 0.000 0.965 81 S CB -0.243 63.122 63.200 0.275 0.000 0.812 81 S HN 0.694 nan 8.310 nan 0.000 0.482 82 N N 0.267 119.184 118.700 0.362 0.000 2.402 82 N HA 0.556 5.295 4.740 -0.001 0.000 0.294 82 N C -0.724 174.682 175.510 -0.172 0.000 1.203 82 N CA -0.445 52.725 53.050 0.200 0.000 0.838 82 N CB 1.365 39.905 38.487 0.090 0.000 1.306 82 N HN 0.152 nan 8.380 nan 0.000 0.510 83 A N 1.004 123.427 122.820 -0.661 0.000 2.477 83 A HA 0.356 4.675 4.320 -0.001 0.000 0.246 83 A C 0.111 177.497 177.584 -0.329 0.000 1.078 83 A CA 0.062 51.577 52.037 -0.871 0.000 0.770 83 A CB 0.102 18.639 19.000 -0.771 0.000 1.011 83 A HN 0.450 nan 8.150 nan 0.000 0.494 84 R N 1.161 121.530 120.500 -0.219 0.000 2.807 84 R HA 0.542 4.882 4.340 -0.001 0.000 0.276 84 R C -0.146 176.000 176.300 -0.257 0.000 0.979 84 R CA -0.393 55.561 56.100 -0.244 0.000 0.928 84 R CB 1.103 31.170 30.300 -0.388 0.000 1.191 84 R HN 0.839 nan 8.270 nan 0.000 0.471 85 T N -2.649 111.767 114.554 -0.229 0.000 2.899 85 T HA 0.149 4.499 4.350 -0.001 0.000 0.295 85 T C 0.949 175.509 174.700 -0.234 0.000 1.033 85 T CA -0.570 61.444 62.100 -0.144 0.000 1.084 85 T CB 0.786 69.621 68.868 -0.055 0.000 0.979 85 T HN 0.620 nan 8.240 nan 0.000 0.532 86 W N 1.233 122.487 121.300 -0.077 0.000 2.374 86 W HA -0.045 4.614 4.660 -0.001 0.000 0.288 86 W C 2.807 179.227 176.519 -0.164 0.000 1.218 86 W CA 1.189 58.466 57.345 -0.115 0.000 1.245 86 W CB -0.736 28.736 29.460 0.021 0.000 1.126 86 W HN 0.742 nan 8.180 nan 0.000 0.545 87 T N -0.433 114.191 114.554 0.117 0.000 2.746 87 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 87 T C 1.518 176.245 174.700 0.045 0.000 1.039 87 T CA 1.655 63.809 62.100 0.090 0.000 1.142 87 T CB -0.279 68.663 68.868 0.123 0.000 0.866 87 T HN 0.274 nan 8.240 nan 0.000 0.444 88 E N 0.356 120.501 120.200 -0.091 0.000 2.047 88 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 88 E C 2.119 178.493 176.600 -0.377 0.000 0.987 88 E CA 0.846 57.140 56.400 -0.177 0.000 0.799 88 E CB -0.018 29.535 29.700 -0.245 0.000 0.752 88 E HN 0.271 nan 8.360 nan 0.000 0.449 89 I N 1.332 121.517 120.570 -0.642 0.000 2.163 89 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 89 I C 2.478 178.029 176.117 -0.944 0.000 1.085 89 I CA 1.297 61.933 61.300 -1.106 0.000 1.347 89 I CB -0.981 36.158 38.000 -1.435 0.000 1.044 89 I HN 0.255 nan 8.210 nan 0.000 0.408 90 I N -0.312 119.975 120.570 -0.471 0.000 2.315 90 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 90 I C 2.604 178.671 176.117 -0.083 0.000 1.117 90 I CA 1.041 62.247 61.300 -0.157 0.000 1.404 90 I CB -0.538 37.427 38.000 -0.058 0.000 1.071 90 I HN 0.282 nan 8.210 nan 0.000 0.419 91 H N 0.494 119.525 119.070 -0.065 0.000 2.428 91 H HA -0.011 4.545 4.556 -0.001 0.000 0.296 91 H C 2.382 177.754 175.328 0.073 0.000 1.062 91 H CA 1.210 57.288 56.048 0.050 0.000 1.350 91 H CB 0.028 29.791 29.762 0.002 0.000 1.403 91 H HN 0.324 nan 8.280 nan 0.000 0.533 92 L N -0.771 120.435 121.223 -0.029 0.000 2.141 92 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 92 L C 2.478 179.438 176.870 0.149 0.000 1.094 92 L CA 0.651 55.456 54.840 -0.059 0.000 0.763 92 L CB -0.276 41.539 42.059 -0.406 0.000 0.908 92 L HN 0.301 nan 8.230 nan 0.000 0.437 93 W N -0.505 120.837 121.300 0.070 0.000 2.407 93 W HA -0.152 4.507 4.660 -0.001 0.000 0.305 93 W C 2.737 179.430 176.519 0.290 0.000 1.196 93 W CA 1.146 58.592 57.345 0.168 0.000 1.311 93 W CB -1.117 28.452 29.460 0.182 0.000 1.135 93 W HN 0.298 nan 8.180 nan 0.000 0.514 94 H N 0.557 119.898 119.070 0.452 0.000 2.423 94 H HA -0.118 4.438 4.556 -0.001 0.000 0.297 94 H C 1.053 176.683 175.328 0.503 0.000 1.075 94 H CA 1.617 57.947 56.048 0.470 0.000 1.342 94 H CB -0.202 29.750 29.762 0.317 0.000 1.395 94 H HN -0.050 nan 8.280 nan 0.000 0.530 95 D N 0.987 121.620 120.400 0.388 0.000 2.357 95 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 95 D C 1.633 177.898 176.300 -0.059 0.000 0.973 95 D CA 0.668 54.789 54.000 0.203 0.000 0.912 95 D CB -0.253 40.638 40.800 0.152 0.000 0.900 95 D HN 0.639 nan 8.370 nan 0.000 0.501 96 E N -0.440 119.798 120.200 0.062 0.000 2.409 96 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 96 E C 1.649 178.136 176.600 -0.189 0.000 1.024 96 E CA 0.190 56.600 56.400 0.016 0.000 0.861 96 E CB -0.233 29.581 29.700 0.191 0.000 0.788 96 E HN 0.620 nan 8.360 nan 0.000 0.521 97 Y N 0.527 120.510 120.300 -0.528 0.000 2.403 97 Y HA -0.091 4.459 4.550 -0.001 0.000 0.291 97 Y C 1.535 177.272 175.900 -0.272 0.000 1.143 97 Y CA 0.767 58.342 58.100 -0.876 0.000 1.257 97 Y CB -0.210 37.511 38.460 -1.230 0.000 0.984 97 Y HN -0.189 nan 8.280 nan 0.000 0.550 98 K N 0.692 120.523 120.400 -0.947 0.000 2.283 98 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 98 K C 0.344 176.806 176.600 -0.229 0.000 1.048 98 K CA 1.472 57.374 56.287 -0.642 0.000 0.948 98 K CB -0.271 31.872 32.500 -0.595 0.000 0.742 98 K HN 0.576 nan 8.250 nan 0.000 0.458 99 N N -0.263 118.361 118.700 -0.126 0.000 2.328 99 N HA 0.100 4.840 4.740 -0.001 0.000 0.247 99 N C -1.206 174.369 175.510 0.107 0.000 1.165 99 N CA -0.349 52.697 53.050 -0.007 0.000 0.873 99 N CB 0.417 38.914 38.487 0.016 0.000 1.125 99 N HN -0.037 nan 8.380 nan 0.000 0.513 100 F N 0.905 120.812 119.950 -0.072 0.000 2.556 100 F HA 0.524 5.050 4.527 -0.001 0.000 0.314 100 F C -1.215 174.609 175.800 0.040 0.000 1.106 100 F CA -0.901 57.100 58.000 0.001 0.000 0.911 100 F CB 1.355 40.368 39.000 0.021 0.000 1.190 100 F HN -0.327 nan 8.300 nan 0.000 0.448 101 V N 6.671 126.129 119.914 -0.760 0.000 2.483 101 V HA 0.191 4.310 4.120 -0.001 0.000 0.297 101 V C -0.872 174.723 176.094 -0.832 0.000 1.027 101 V CA -0.977 61.021 62.300 -0.503 0.000 0.855 101 V CB 1.321 32.990 31.823 -0.257 0.000 0.995 101 V HN 0.730 nan 8.190 nan 0.000 0.424 102 Y N 4.162 124.175 120.300 -0.478 0.000 2.717 102 Y HA 0.362 4.912 4.550 -0.001 0.000 0.330 102 Y C 1.402 177.169 175.900 -0.222 0.000 1.217 102 Y CA 1.882 59.831 58.100 -0.253 0.000 1.506 102 Y CB 0.739 39.208 38.460 0.015 0.000 1.268 102 Y HN 0.997 nan 8.280 nan 0.000 0.561 103 G N 2.907 111.294 108.800 -0.688 0.000 2.205 103 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.261 103 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.261 103 G C 0.367 175.122 174.900 -0.241 0.000 0.980 103 G CA 0.575 45.431 45.100 -0.407 0.000 0.632 103 G HN 0.729 nan 8.290 nan 0.000 0.533 104 V N -0.916 118.825 119.914 -0.289 0.000 3.029 104 V HA 0.694 4.813 4.120 -0.001 0.000 0.230 104 V C 1.759 177.729 176.094 -0.207 0.000 1.254 104 V CA 1.944 64.120 62.300 -0.207 0.000 1.276 104 V CB 0.253 31.966 31.823 -0.183 0.000 1.080 104 V HN 2.074 nan 8.190 nan 0.000 0.495 105 G N 0.083 108.662 108.800 -0.368 0.000 2.295 105 G HA2 0.283 4.242 3.960 -0.001 0.000 0.195 105 G HA3 0.283 4.242 3.960 -0.001 0.000 0.195 105 G C -0.155 174.660 174.900 -0.142 0.000 1.269 105 G CA -0.078 44.914 45.100 -0.180 0.000 1.170 105 G HN 1.137 nan 8.290 nan 0.000 0.511 106 A N -0.037 122.814 122.820 0.053 0.000 2.520 106 A HA 0.560 4.880 4.320 -0.001 0.000 0.245 106 A C 0.379 177.965 177.584 0.004 0.000 1.072 106 A CA 1.231 53.315 52.037 0.078 0.000 0.761 106 A CB -0.185 18.867 19.000 0.088 0.000 1.004 106 A HN 1.407 nan 8.150 nan 0.000 0.499 107 N N 2.836 121.541 118.700 0.007 0.000 2.558 107 N HA 0.389 5.128 4.740 -0.001 0.000 0.285 107 N C -2.939 172.570 175.510 -0.001 0.000 1.112 107 N CA -1.340 51.702 53.050 -0.014 0.000 0.857 107 N CB 2.133 40.594 38.487 -0.042 0.000 1.376 107 N HN 0.461 nan 8.380 nan 0.000 0.526 108 P HA 0.206 nan 4.420 nan 0.000 0.270 108 P C -2.716 174.592 177.300 0.012 0.000 1.223 108 P CA -0.872 62.231 63.100 0.005 0.000 0.785 108 P CB 0.085 31.789 31.700 0.007 0.000 0.923 109 P HA -0.000 nan 4.420 nan 0.000 0.266 109 P C 1.143 178.455 177.300 0.020 0.000 1.193 109 P CA 1.556 64.662 63.100 0.010 0.000 0.770 109 P CB -0.227 31.475 31.700 0.003 0.000 0.836 110 G N 1.262 110.077 108.800 0.026 0.000 2.253 110 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.251 110 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.251 110 G C 0.461 175.388 174.900 0.045 0.000 0.998 110 G CA 0.162 45.281 45.100 0.031 0.000 0.621 110 G HN 0.604 nan 8.290 nan 0.000 0.524 111 S N 0.069 115.800 115.700 0.052 0.000 2.558 111 S HA 0.373 4.843 4.470 -0.001 0.000 0.288 111 S C 0.761 175.413 174.600 0.087 0.000 1.318 111 S CA 0.006 58.247 58.200 0.068 0.000 1.056 111 S CB 1.736 64.978 63.200 0.069 0.000 0.853 111 S HN 0.737 nan 8.310 nan 0.000 0.505 112 V N 3.483 123.456 119.914 0.099 0.000 2.488 112 V HA 0.267 4.386 4.120 -0.001 0.000 0.277 112 V C 1.297 177.468 176.094 0.129 0.000 1.046 112 V CA 0.428 62.792 62.300 0.106 0.000 0.986 112 V CB 0.828 32.740 31.823 0.147 0.000 0.989 112 V HN 1.166 nan 8.190 nan 0.000 0.475 113 T N -0.089 114.524 114.554 0.098 0.000 3.087 113 T HA 0.131 4.480 4.350 -0.001 0.000 0.283 113 T C 1.638 176.348 174.700 0.018 0.000 0.956 113 T CA 0.484 62.657 62.100 0.123 0.000 0.894 113 T CB 0.399 69.407 68.868 0.232 0.000 1.160 113 T HN 0.637 nan 8.240 nan 0.000 0.532 114 G N 1.270 109.999 108.800 -0.118 0.000 2.462 114 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.220 114 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.220 114 G C 1.167 175.876 174.900 -0.319 0.000 1.121 114 G CA 0.971 45.913 45.100 -0.262 0.000 0.758 114 G HN 0.690 nan 8.290 nan 0.000 0.559 115 H N -2.087 116.962 119.070 -0.036 0.000 2.395 115 H HA 0.000 4.556 4.556 -0.001 0.000 0.299 115 H C 2.090 177.416 175.328 -0.005 0.000 1.070 115 H CA 1.306 57.288 56.048 -0.110 0.000 1.356 115 H CB -0.145 29.588 29.762 -0.048 0.000 1.401 115 H HN 0.438 nan 8.280 nan 0.000 0.524 116 Y N 1.897 122.241 120.300 0.074 0.000 2.184 116 Y HA -0.218 4.331 4.550 -0.001 0.000 0.290 116 Y C 2.606 178.482 175.900 -0.040 0.000 1.129 116 Y CA 1.686 59.807 58.100 0.035 0.000 1.144 116 Y CB -0.667 37.766 38.460 -0.044 0.000 0.995 116 Y HN 0.229 nan 8.280 nan 0.000 0.513 117 T N -1.607 112.725 114.554 -0.370 0.000 2.881 117 T HA -0.232 4.118 4.350 -0.001 0.000 0.270 117 T C 1.704 176.324 174.700 -0.134 0.000 1.068 117 T CA 1.504 63.384 62.100 -0.367 0.000 1.131 117 T CB -0.454 68.323 68.868 -0.153 0.000 0.871 117 T HN 0.407 nan 8.240 nan 0.000 0.479 118 Q N 1.164 120.817 119.800 -0.244 0.000 2.123 118 Q HA 0.153 4.493 4.340 -0.001 0.000 0.199 118 Q C 2.074 177.868 176.000 -0.343 0.000 0.966 118 Q CA 1.199 56.778 55.803 -0.373 0.000 0.845 118 Q CB -0.679 27.676 28.738 -0.639 0.000 0.907 118 Q HN 0.687 nan 8.270 nan 0.000 0.439 119 I N 0.056 120.490 120.570 -0.226 0.000 2.286 119 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 119 I C 1.427 177.562 176.117 0.031 0.000 1.115 119 I CA 1.212 62.516 61.300 0.007 0.000 1.392 119 I CB -0.023 38.047 38.000 0.118 0.000 1.065 119 I HN 0.206 nan 8.210 nan 0.000 0.418 120 V N -3.470 116.383 119.914 -0.100 0.000 3.177 120 V HA 0.130 4.249 4.120 -0.001 0.000 0.342 120 V C 0.281 176.456 176.094 0.136 0.000 1.379 120 V CA -0.778 61.510 62.300 -0.020 0.000 1.191 120 V CB -0.699 31.046 31.823 -0.131 0.000 1.167 120 V HN 0.300 nan 8.190 nan 0.000 0.471 121 W N 2.504 123.775 121.300 -0.050 0.000 2.446 121 W HA 0.194 4.853 4.660 -0.001 0.000 0.316 121 W C 1.420 177.974 176.519 0.059 0.000 1.376 121 W CA -0.234 57.111 57.345 0.001 0.000 1.300 121 W CB 0.795 30.182 29.460 -0.121 0.000 1.351 121 W HN 0.731 nan 8.180 nan 0.000 0.530 122 Y N 3.033 123.192 120.300 -0.236 0.000 2.207 122 Y HA -0.311 4.239 4.550 -0.001 0.000 0.287 122 Y C 1.767 177.676 175.900 0.015 0.000 1.156 122 Y CA 2.160 60.204 58.100 -0.093 0.000 1.182 122 Y CB -0.410 37.984 38.460 -0.111 0.000 0.979 122 Y HN 0.447 nan 8.280 nan 0.000 0.521 123 Q N 0.381 119.737 119.800 -0.740 0.000 2.311 123 Q HA 0.034 4.373 4.340 -0.001 0.000 0.203 123 Q C 0.194 176.244 176.000 0.084 0.000 0.954 123 Q CA 0.953 56.526 55.803 -0.383 0.000 0.885 123 Q CB -0.016 28.505 28.738 -0.361 0.000 0.963 123 Q HN 0.340 nan 8.270 nan 0.000 0.471 124 T N 1.168 115.840 114.554 0.198 0.000 2.779 124 T HA 0.092 4.441 4.350 -0.001 0.000 0.296 124 T C -0.016 174.800 174.700 0.194 0.000 0.938 124 T CA -0.107 62.093 62.100 0.167 0.000 1.119 124 T CB 0.149 69.110 68.868 0.155 0.000 0.891 124 T HN 0.365 nan 8.240 nan 0.000 0.526 125 Y N 1.101 121.391 120.300 -0.016 0.000 2.626 125 Y HA 0.545 5.095 4.550 -0.000 0.000 0.248 125 Y C 0.239 176.096 175.900 -0.071 0.000 1.147 125 Y CA -1.079 57.005 58.100 -0.026 0.000 1.219 125 Y CB 0.512 38.950 38.460 -0.037 0.000 1.279 125 Y HN 0.273 nan 8.280 nan 0.000 0.541 126 R N 1.647 121.861 120.500 -0.477 0.000 2.575 126 R HA 0.842 5.181 4.340 -0.001 0.000 0.293 126 R C -1.392 174.720 176.300 -0.313 0.000 0.983 126 R CA -0.729 55.074 56.100 -0.494 0.000 0.887 126 R CB 2.115 31.870 30.300 -0.907 0.000 1.184 126 R HN 0.313 nan 8.270 nan 0.000 0.445 127 A N 1.216 123.829 122.820 -0.344 0.000 2.475 127 A HA 0.877 5.197 4.320 -0.001 0.000 0.301 127 A C -0.990 176.091 177.584 -0.838 0.000 1.059 127 A CA -0.807 50.902 52.037 -0.546 0.000 0.710 127 A CB 2.215 20.856 19.000 -0.598 0.000 1.288 127 A HN 0.753 nan 8.150 nan 0.000 0.408 128 G N -0.155 108.083 108.800 -0.936 0.000 2.740 128 G HA2 0.567 4.526 3.960 -0.001 0.000 0.296 128 G HA3 0.567 4.526 3.960 -0.001 0.000 0.296 128 G C -0.908 173.548 174.900 -0.741 0.000 1.439 128 G CA -0.304 44.017 45.100 -1.299 0.000 1.066 128 G HN 1.114 nan 8.290 nan 0.000 0.527 129 c N 0.272 118.559 118.600 -0.521 0.000 3.213 129 c HA 1.050 5.619 4.570 -0.001 0.000 0.319 129 c C 0.269 174.416 174.090 0.097 0.000 1.386 129 c CA -0.260 55.994 56.329 -0.124 0.000 1.494 129 c CB 1.416 43.770 42.510 -0.261 0.000 1.905 129 c HN 1.398 nan 8.230 nan 0.000 0.456 130 A N -0.099 122.885 122.820 0.273 0.000 2.605 130 A HA 0.816 5.135 4.320 -0.001 0.000 0.294 130 A C -1.744 176.118 177.584 0.462 0.000 1.062 130 A CA -0.390 51.849 52.037 0.337 0.000 0.682 130 A CB 1.264 20.365 19.000 0.168 0.000 1.278 130 A HN 1.646 nan 8.150 nan 0.000 0.410 131 V N 1.385 121.498 119.914 0.331 0.000 2.709 131 V HA 0.873 4.993 4.120 -0.001 0.000 0.308 131 V C -0.327 175.763 176.094 -0.008 0.000 1.062 131 V CA 0.357 62.636 62.300 -0.034 0.000 0.901 131 V CB 2.122 33.706 31.823 -0.398 0.000 1.003 131 V HN 1.909 nan 8.190 nan 0.000 0.425 132 S N 5.548 121.224 115.700 -0.040 0.000 2.568 132 S HA 0.670 5.139 4.470 -0.001 0.000 0.293 132 S C -1.223 173.427 174.600 0.082 0.000 1.089 132 S CA -0.609 57.626 58.200 0.057 0.000 0.945 132 S CB 1.730 64.972 63.200 0.069 0.000 1.077 132 S HN 1.077 nan 8.310 nan 0.000 0.485 133 Y N 0.957 121.214 120.300 -0.072 0.000 2.326 133 Y HA 0.569 5.118 4.550 -0.001 0.000 0.337 133 Y C -0.786 175.008 175.900 -0.176 0.000 1.023 133 Y CA -1.605 56.365 58.100 -0.217 0.000 1.143 133 Y CB 0.754 39.130 38.460 -0.141 0.000 1.183 133 Y HN 0.895 nan 8.280 nan 0.000 0.485 134 c N 10.134 128.375 118.600 -0.599 0.000 2.955 134 c HA 0.236 4.805 4.570 -0.001 0.000 0.262 134 c C -1.031 172.662 174.090 -0.661 0.000 1.279 134 c CA -1.199 54.828 56.329 -0.503 0.000 1.615 134 c CB -0.028 42.323 42.510 -0.264 0.000 1.755 134 c HN 0.753 nan 8.230 nan 0.000 0.452 135 P HA -0.119 nan 4.420 nan 0.000 0.218 135 P C 1.105 178.208 177.300 -0.327 0.000 1.146 135 P CA 1.513 64.201 63.100 -0.688 0.000 0.813 135 P CB 0.320 31.653 31.700 -0.612 0.000 0.778 136 S N -1.271 114.265 115.700 -0.273 0.000 2.535 136 S HA 0.121 4.590 4.470 -0.001 0.000 0.214 136 S C 1.069 175.569 174.600 -0.167 0.000 0.980 136 S CA -0.151 57.941 58.200 -0.180 0.000 0.907 136 S CB -0.047 63.065 63.200 -0.146 0.000 0.790 136 S HN 0.188 nan 8.310 nan 0.000 0.510 137 S N 1.223 116.808 115.700 -0.191 0.000 2.655 137 S HA 0.516 4.986 4.470 -0.001 0.000 0.265 137 S C 1.591 176.097 174.600 -0.157 0.000 1.240 137 S CA -0.115 57.989 58.200 -0.160 0.000 0.986 137 S CB 0.862 63.965 63.200 -0.161 0.000 0.985 137 S HN 0.368 nan 8.310 nan 0.000 0.562 138 A N -0.226 122.496 122.820 -0.163 0.000 2.019 138 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 138 A C -0.054 177.262 177.584 -0.448 0.000 1.164 138 A CA 0.955 52.811 52.037 -0.302 0.000 0.644 138 A CB -0.330 18.485 19.000 -0.308 0.000 0.805 138 A HN 0.711 nan 8.150 nan 0.000 0.449 139 W N -2.123 119.108 121.300 -0.114 0.000 2.785 139 W HA 0.534 5.193 4.660 -0.001 0.000 0.333 139 W C 0.867 177.318 176.519 -0.114 0.000 1.062 139 W CA -0.386 56.921 57.345 -0.064 0.000 1.233 139 W CB 1.582 31.017 29.460 -0.040 0.000 1.413 139 W HN -0.093 nan 8.180 nan 0.000 0.489 140 S N 0.578 116.362 115.700 0.139 0.000 2.470 140 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 140 S C -0.425 173.904 174.600 -0.451 0.000 1.006 140 S CA 0.687 58.766 58.200 -0.201 0.000 0.934 140 S CB -0.174 62.911 63.200 -0.193 0.000 0.778 140 S HN 0.321 nan 8.310 nan 0.000 0.517 141 Y N 0.149 120.585 120.300 0.226 0.000 2.350 141 Y HA 0.557 5.107 4.550 -0.001 0.000 0.338 141 Y C -0.839 175.169 175.900 0.181 0.000 0.961 141 Y CA -1.391 56.796 58.100 0.145 0.000 1.100 141 Y CB 1.063 39.606 38.460 0.137 0.000 1.179 141 Y HN 0.024 nan 8.280 nan 0.000 0.454 142 F N 4.578 124.491 119.950 -0.062 0.000 2.445 142 F HA 0.527 5.054 4.527 -0.001 0.000 0.348 142 F C -1.777 173.954 175.800 -0.115 0.000 1.125 142 F CA -2.085 55.899 58.000 -0.026 0.000 0.983 142 F CB 0.344 39.317 39.000 -0.046 0.000 1.198 142 F HN 0.341 nan 8.300 nan 0.000 0.436 143 Y N 4.745 125.062 120.300 0.029 0.000 2.330 143 Y HA 0.648 5.198 4.550 -0.001 0.000 0.336 143 Y C -0.400 175.517 175.900 0.028 0.000 1.036 143 Y CA -1.005 57.068 58.100 -0.046 0.000 1.125 143 Y CB 1.655 39.975 38.460 -0.233 0.000 1.194 143 Y HN 0.286 nan 8.280 nan 0.000 0.469 144 V N 3.085 123.171 119.914 0.285 0.000 2.577 144 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 144 V C -0.834 175.475 176.094 0.357 0.000 1.042 144 V CA -0.889 61.547 62.300 0.227 0.000 0.872 144 V CB 1.682 33.486 31.823 -0.030 0.000 0.998 144 V HN 0.873 nan 8.190 nan 0.000 0.423 145 c N 4.401 123.183 118.600 0.303 0.000 2.408 145 c HA 0.628 5.198 4.570 -0.001 0.000 0.321 145 c C -0.077 173.879 174.090 -0.225 0.000 1.245 145 c CA -0.635 55.699 56.329 0.008 0.000 1.523 145 c CB 1.481 44.022 42.510 0.052 0.000 2.178 145 c HN 0.892 nan 8.230 nan 0.000 0.488 146 Q N 1.606 121.173 119.800 -0.388 0.000 2.309 146 Q HA 0.552 4.892 4.340 -0.001 0.000 0.264 146 Q C -1.736 173.977 176.000 -0.478 0.000 1.008 146 Q CA -0.429 55.198 55.803 -0.294 0.000 0.853 146 Q CB 2.339 30.962 28.738 -0.191 0.000 1.314 146 Q HN 0.693 nan 8.270 nan 0.000 0.448 147 Y N 0.171 120.371 120.300 -0.166 0.000 2.376 147 Y HA 0.457 5.007 4.550 -0.001 0.000 0.340 147 Y C -0.481 175.303 175.900 -0.194 0.000 0.965 147 Y CA -0.796 57.193 58.100 -0.185 0.000 1.078 147 Y CB 1.558 39.917 38.460 -0.168 0.000 1.193 147 Y HN 0.552 nan 8.280 nan 0.000 0.452 148 c N 5.237 123.781 118.600 -0.094 0.000 2.431 148 c HA 0.525 5.095 4.570 -0.001 0.000 0.321 148 c C -2.328 171.589 174.090 -0.288 0.000 1.202 148 c CA -1.699 54.512 56.329 -0.197 0.000 1.398 148 c CB 1.763 44.127 42.510 -0.243 0.000 2.047 148 c HN 0.519 nan 8.230 nan 0.000 0.465 149 P HA 0.157 nan 4.420 nan 0.000 0.276 149 P C -0.141 177.082 177.300 -0.130 0.000 1.261 149 P CA 0.119 63.141 63.100 -0.129 0.000 0.800 149 P CB 0.728 32.380 31.700 -0.079 0.000 1.066 150 S N -0.564 115.031 115.700 -0.175 0.000 2.568 150 S HA 0.385 4.854 4.470 -0.001 0.000 0.282 150 S C 0.700 174.994 174.600 -0.509 0.000 1.338 150 S CA 0.009 58.051 58.200 -0.263 0.000 1.045 150 S CB -0.622 62.439 63.200 -0.231 0.000 0.873 150 S HN 0.613 nan 8.310 nan 0.000 0.516 151 G N 1.665 109.988 108.800 -0.795 0.000 2.671 151 G HA2 0.401 4.360 3.960 -0.001 0.000 0.275 151 G HA3 0.401 4.360 3.960 -0.001 0.000 0.275 151 G C -0.307 173.716 174.900 -1.462 0.000 1.368 151 G CA -0.783 43.203 45.100 -1.858 0.000 1.044 151 G HN 0.974 nan 8.290 nan 0.000 0.543 152 N N -1.660 115.836 118.700 -2.007 0.000 2.735 152 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 152 N C -0.386 174.856 175.510 -0.446 0.000 1.083 152 N CA 0.056 52.574 53.050 -0.887 0.000 0.703 152 N CB -0.936 37.233 38.487 -0.529 0.000 1.005 152 N HN 0.329 nan 8.380 nan 0.000 0.550 153 F N 2.812 122.465 119.950 -0.496 0.000 2.572 153 F HA 0.028 4.555 4.527 -0.001 0.000 0.370 153 F C 1.160 176.918 175.800 -0.070 0.000 1.103 153 F CA -0.508 57.385 58.000 -0.179 0.000 1.286 153 F CB 0.479 39.469 39.000 -0.016 0.000 1.105 153 F HN 0.125 nan 8.300 nan 0.000 0.583 154 Q N 4.072 123.364 119.800 -0.848 0.000 2.308 154 Q HA 0.332 4.672 4.340 -0.001 0.000 0.313 154 Q C 0.953 176.659 176.000 -0.491 0.000 1.075 154 Q CA 0.664 56.094 55.803 -0.621 0.000 0.995 154 Q CB -0.275 28.087 28.738 -0.627 0.000 1.107 154 Q HN 1.117 nan 8.270 nan 0.000 0.380 155 G N 2.496 111.167 108.800 -0.215 0.000 2.217 155 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.246 155 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.246 155 G C 0.596 175.499 174.900 0.004 0.000 0.990 155 G CA 0.308 45.347 45.100 -0.101 0.000 0.627 155 G HN 0.557 nan 8.290 nan 0.000 0.522 156 K N 0.682 121.132 120.400 0.085 0.000 2.506 156 K HA 0.179 4.499 4.320 -0.001 0.000 0.204 156 K C 2.226 179.009 176.600 0.304 0.000 1.045 156 K CA 0.737 57.146 56.287 0.203 0.000 1.074 156 K CB 0.415 33.117 32.500 0.336 0.000 0.842 156 K HN 0.475 nan 8.250 nan 0.000 0.514 157 T N -1.894 112.794 114.554 0.225 0.000 2.881 157 T HA -0.119 4.230 4.350 -0.001 0.000 0.270 157 T C 1.903 176.779 174.700 0.295 0.000 1.068 157 T CA 1.185 63.456 62.100 0.284 0.000 1.131 157 T CB -0.093 68.851 68.868 0.127 0.000 0.871 157 T HN 0.112 nan 8.240 nan 0.000 0.479 158 A N 1.717 124.645 122.820 0.179 0.000 2.206 158 A HA 0.223 4.542 4.320 -0.001 0.000 0.211 158 A C 1.694 179.187 177.584 -0.152 0.000 1.158 158 A CA 0.958 53.073 52.037 0.130 0.000 0.761 158 A CB -0.529 18.434 19.000 -0.062 0.000 0.801 158 A HN 0.701 nan 8.150 nan 0.000 0.473 159 T N -3.024 111.415 114.554 -0.191 0.000 3.410 159 T HA 0.414 4.764 4.350 -0.001 0.000 0.328 159 T C -1.958 172.522 174.700 -0.367 0.000 1.567 159 T CA -1.217 60.599 62.100 -0.473 0.000 1.626 159 T CB 1.370 70.028 68.868 -0.350 0.000 0.939 159 T HN 0.135 nan 8.240 nan 0.000 0.656 160 P HA 0.049 nan 4.420 nan 0.000 0.230 160 P C -0.298 176.771 177.300 -0.385 0.000 1.158 160 P CA 0.668 63.398 63.100 -0.616 0.000 0.769 160 P CB -0.277 31.389 31.700 -0.057 0.000 0.807 161 Y N -3.248 117.010 120.300 -0.069 0.000 2.725 161 Y HA 0.595 5.144 4.550 -0.001 0.000 0.333 161 Y C -0.722 175.157 175.900 -0.036 0.000 1.242 161 Y CA -2.077 55.984 58.100 -0.065 0.000 1.059 161 Y CB 0.544 39.003 38.460 -0.001 0.000 1.306 161 Y HN -0.411 nan 8.280 nan 0.000 0.454 162 K N 2.056 122.465 120.400 0.016 0.000 2.201 162 K HA 0.518 4.838 4.320 -0.001 0.000 0.278 162 K C -1.025 175.631 176.600 0.094 0.000 1.027 162 K CA -0.532 55.743 56.287 -0.021 0.000 0.909 162 K CB 0.684 33.070 32.500 -0.189 0.000 1.062 162 K HN 0.793 nan 8.250 nan 0.000 0.465 163 L N 3.233 124.466 121.223 0.017 0.000 2.426 163 L HA 0.382 4.721 4.340 -0.001 0.000 0.271 163 L C 0.781 177.634 176.870 -0.028 0.000 1.169 163 L CA 0.373 55.185 54.840 -0.046 0.000 0.836 163 L CB 0.801 42.777 42.059 -0.138 0.000 1.112 163 L HN 0.998 nan 8.230 nan 0.000 0.465 164 G N 2.954 111.736 108.800 -0.029 0.000 2.337 164 G HA2 0.191 4.150 3.960 -0.001 0.000 0.298 164 G HA3 0.191 4.150 3.960 -0.001 0.000 0.298 164 G C -3.274 171.604 174.900 -0.035 0.000 1.335 164 G CA -0.942 44.138 45.100 -0.033 0.000 0.875 164 G HN 0.304 nan 8.290 nan 0.000 0.579 165 P HA 0.381 nan 4.420 nan 0.000 0.275 165 P C -2.563 174.713 177.300 -0.040 0.000 1.228 165 P CA -1.225 61.855 63.100 -0.033 0.000 0.786 165 P CB 0.049 31.734 31.700 -0.026 0.000 0.927 166 P HA -0.099 nan 4.420 nan 0.000 0.260 166 P C 0.013 177.290 177.300 -0.038 0.000 1.172 166 P CA 0.661 63.731 63.100 -0.048 0.000 0.760 166 P CB -0.366 31.309 31.700 -0.042 0.000 0.773 167 c N 2.498 121.074 118.600 -0.040 0.000 4.326 167 c HA -0.133 4.436 4.570 -0.001 0.000 0.284 167 c C 2.286 176.357 174.090 -0.030 0.000 1.419 167 c CA 1.078 57.388 56.329 -0.031 0.000 1.920 167 c CB -2.517 39.979 42.510 -0.024 0.000 1.306 167 c HN 0.854 nan 8.230 nan 0.000 0.786 168 G N -0.015 108.764 108.800 -0.035 0.000 2.462 168 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.220 168 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.220 168 G C 0.971 175.851 174.900 -0.033 0.000 1.121 168 G CA 1.481 46.561 45.100 -0.032 0.000 0.758 168 G HN 0.691 nan 8.290 nan 0.000 0.559 169 D N -0.960 119.416 120.400 -0.039 0.000 2.349 169 D HA 0.084 4.723 4.640 -0.001 0.000 0.214 169 D C 1.200 177.483 176.300 -0.029 0.000 1.063 169 D CA 0.392 54.369 54.000 -0.039 0.000 0.847 169 D CB 0.218 40.983 40.800 -0.058 0.000 0.933 169 D HN 0.412 nan 8.370 nan 0.000 0.513 170 c N -0.685 117.900 118.600 -0.025 0.000 3.327 170 c HA 0.355 4.924 4.570 -0.001 0.000 0.192 170 c C -1.405 172.674 174.090 -0.018 0.000 1.603 170 c CA -1.316 55.002 56.329 -0.020 0.000 1.222 170 c CB 0.633 43.132 42.510 -0.017 0.000 1.981 170 c HN -0.083 nan 8.230 nan 0.000 0.563 171 P HA -0.086 nan 4.420 nan 0.000 0.219 171 P C 1.093 178.385 177.300 -0.013 0.000 1.146 171 P CA 1.562 64.653 63.100 -0.015 0.000 0.808 171 P CB 0.161 31.852 31.700 -0.015 0.000 0.779 172 S N -1.113 114.580 115.700 -0.012 0.000 2.572 172 S HA 0.443 4.913 4.470 -0.001 0.000 0.228 172 S C 0.962 175.556 174.600 -0.011 0.000 0.963 172 S CA 0.082 58.276 58.200 -0.011 0.000 0.939 172 S CB 0.163 63.357 63.200 -0.010 0.000 0.804 172 S HN 0.217 nan 8.310 nan 0.000 0.480 173 A N 0.822 123.634 122.820 -0.013 0.000 3.453 173 A HA 0.504 4.823 4.320 -0.001 0.000 0.262 173 A C -0.419 177.158 177.584 -0.012 0.000 1.026 173 A CA -0.434 51.595 52.037 -0.014 0.000 0.938 173 A CB -0.261 18.728 19.000 -0.019 0.000 1.246 173 A HN 0.387 nan 8.150 nan 0.000 0.546 174 c N 0.779 119.373 118.600 -0.010 0.000 2.408 174 c HA 0.787 5.356 4.570 -0.001 0.000 0.321 174 c C -1.172 172.915 174.090 -0.005 0.000 1.245 174 c CA -0.236 56.088 56.329 -0.009 0.000 1.523 174 c CB 1.164 43.668 42.510 -0.011 0.000 2.178 174 c HN 0.688 nan 8.230 nan 0.000 0.488 175 D N 4.177 124.576 120.400 -0.002 0.000 2.420 175 D HA 0.211 4.850 4.640 -0.001 0.000 0.255 175 D C 0.072 176.373 176.300 0.000 0.000 1.185 175 D CA 0.055 54.056 54.000 0.002 0.000 0.904 175 D CB 0.089 40.894 40.800 0.008 0.000 1.102 175 D HN 0.677 nan 8.370 nan 0.000 0.534 176 N N 3.504 122.202 118.700 -0.003 0.000 2.678 176 N HA -0.234 4.506 4.740 -0.001 0.000 0.268 176 N C 1.001 176.504 175.510 -0.010 0.000 1.010 176 N CA 1.960 55.006 53.050 -0.006 0.000 0.784 176 N CB -0.961 37.525 38.487 -0.003 0.000 0.905 176 N HN 0.867 nan 8.380 nan 0.000 0.552 177 G N -1.285 107.506 108.800 -0.015 0.000 2.213 177 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.236 177 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.236 177 G C -0.072 174.812 174.900 -0.026 0.000 0.991 177 G CA 0.323 45.408 45.100 -0.026 0.000 0.629 177 G HN 0.496 nan 8.290 nan 0.000 0.517 178 L N 0.617 121.833 121.223 -0.011 0.000 2.362 178 L HA 0.583 4.923 4.340 -0.001 0.000 0.271 178 L C 0.495 177.366 176.870 0.002 0.000 1.002 178 L CA -1.244 53.595 54.840 -0.001 0.000 0.818 178 L CB 2.079 44.148 42.059 0.016 0.000 1.298 178 L HN 0.153 nan 8.230 nan 0.000 0.420 179 c N 0.805 119.409 118.600 0.006 0.000 2.527 179 c HA 0.295 4.864 4.570 -0.001 0.000 0.396 179 c C 1.556 175.642 174.090 -0.006 0.000 1.289 179 c CA -0.355 55.973 56.329 -0.002 0.000 2.047 179 c CB 0.548 43.059 42.510 0.002 0.000 2.568 179 c HN 0.900 nan 8.230 nan 0.000 0.573 180 T N -1.477 113.067 114.554 -0.016 0.000 3.214 180 T HA 0.101 4.450 4.350 -0.001 0.000 0.264 180 T C 0.165 174.834 174.700 -0.052 0.000 1.012 180 T CA -0.413 61.674 62.100 -0.023 0.000 0.901 180 T CB -0.930 67.933 68.868 -0.009 0.000 1.070 180 T HN 0.871 nan 8.240 nan 0.000 0.561 181 N N 1.200 119.859 118.700 -0.068 0.000 2.914 181 N HA 0.336 5.075 4.740 -0.001 0.000 0.304 181 N C -2.968 172.455 175.510 -0.146 0.000 1.727 181 N CA -1.765 51.232 53.050 -0.088 0.000 0.986 181 N CB 1.117 39.572 38.487 -0.053 0.000 1.297 181 N HN 0.182 nan 8.380 nan 0.000 0.490 182 P HA 0.061 nan 4.420 nan 0.000 0.276 182 P C -0.305 176.812 177.300 -0.304 0.000 1.244 182 P CA -0.380 62.446 63.100 -0.456 0.000 0.801 182 P CB 1.430 32.434 31.700 -1.160 0.000 1.006 183 c N 1.516 119.983 118.600 -0.222 0.000 2.388 183 c HA 0.236 4.805 4.570 -0.001 0.000 0.362 183 c C 2.249 176.309 174.090 -0.051 0.000 1.266 183 c CA 0.108 56.380 56.329 -0.095 0.000 2.028 183 c CB -0.446 42.045 42.510 -0.032 0.000 2.440 183 c HN 0.649 nan 8.230 nan 0.000 0.547 184 T N 5.001 119.549 114.554 -0.010 0.000 2.915 184 T HA -0.022 4.327 4.350 -0.001 0.000 0.269 184 T C 0.704 175.462 174.700 0.098 0.000 1.071 184 T CA 1.470 63.597 62.100 0.045 0.000 1.132 184 T CB -0.299 68.585 68.868 0.028 0.000 0.878 184 T HN 0.776 nan 8.240 nan 0.000 0.479 185 I N -1.243 119.371 120.570 0.073 0.000 2.947 185 I HA 0.740 4.909 4.170 -0.001 0.000 0.314 185 I C -0.666 175.527 176.117 0.127 0.000 1.028 185 I CA -1.727 59.617 61.300 0.074 0.000 1.077 185 I CB 1.545 39.526 38.000 -0.032 0.000 1.274 185 I HN 0.105 nan 8.210 nan 0.000 0.485 186 Y N -0.137 120.161 120.300 -0.003 0.000 2.615 186 Y HA 0.587 5.137 4.550 -0.001 0.000 0.341 186 Y C -1.232 174.644 175.900 -0.039 0.000 1.089 186 Y CA -1.381 56.708 58.100 -0.019 0.000 1.049 186 Y CB 0.693 39.140 38.460 -0.022 0.000 1.296 186 Y HN 0.435 nan 8.280 nan 0.000 0.470 187 N N 1.836 120.568 118.700 0.053 0.000 2.499 187 N HA 0.211 4.950 4.740 -0.001 0.000 0.281 187 N C 0.100 175.645 175.510 0.060 0.000 1.098 187 N CA -0.437 52.585 53.050 -0.047 0.000 0.979 187 N CB 1.719 40.175 38.487 -0.051 0.000 1.121 187 N HN 0.728 nan 8.380 nan 0.000 0.466 188 K N 1.021 121.387 120.400 -0.056 0.000 2.296 188 K HA 0.143 4.462 4.320 -0.001 0.000 0.200 188 K C 0.188 176.777 176.600 -0.018 0.000 1.048 188 K CA 0.709 57.009 56.287 0.022 0.000 0.966 188 K CB 0.199 32.656 32.500 -0.071 0.000 0.754 188 K HN 0.394 nan 8.250 nan 0.000 0.466 189 L N 0.189 121.363 121.223 -0.081 0.000 2.333 189 L HA 0.206 4.546 4.340 -0.001 0.000 0.269 189 L C 1.373 178.189 176.870 -0.089 0.000 1.010 189 L CA -0.636 54.162 54.840 -0.069 0.000 0.818 189 L CB 1.769 43.773 42.059 -0.092 0.000 1.306 189 L HN -0.013 nan 8.230 nan 0.000 0.430 190 T N -3.342 111.154 114.554 -0.097 0.000 3.088 190 T HA -0.046 4.303 4.350 -0.001 0.000 0.259 190 T C 0.875 175.504 174.700 -0.117 0.000 1.122 190 T CA 0.498 62.462 62.100 -0.227 0.000 1.095 190 T CB -0.352 68.305 68.868 -0.353 0.000 0.930 190 T HN 0.688 nan 8.240 nan 0.000 0.508 191 N N 0.064 118.756 118.700 -0.013 0.000 2.328 191 N HA 0.129 4.869 4.740 -0.001 0.000 0.247 191 N C 1.027 176.549 175.510 0.019 0.000 1.165 191 N CA -0.461 52.612 53.050 0.038 0.000 0.873 191 N CB -1.139 37.403 38.487 0.091 0.000 1.125 191 N HN 0.288 nan 8.380 nan 0.000 0.513 192 c N 0.273 118.857 118.600 -0.027 0.000 2.413 192 c HA -0.140 4.430 4.570 -0.001 0.000 0.276 192 c C 2.290 176.369 174.090 -0.017 0.000 1.248 192 c CA 1.401 57.706 56.329 -0.042 0.000 1.742 192 c CB -1.143 41.320 42.510 -0.079 0.000 2.017 192 c HN 0.588 nan 8.230 nan 0.000 0.481 193 D N 0.198 120.595 120.400 -0.004 0.000 2.221 193 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 193 D C 2.119 178.431 176.300 0.020 0.000 0.982 193 D CA 1.509 55.514 54.000 0.008 0.000 0.857 193 D CB 0.045 40.859 40.800 0.025 0.000 0.934 193 D HN 0.364 nan 8.370 nan 0.000 0.475 194 S N -0.960 114.760 115.700 0.034 0.000 2.362 194 S HA 0.044 4.513 4.470 -0.001 0.000 0.221 194 S C 1.952 176.580 174.600 0.046 0.000 1.032 194 S CA 0.314 58.541 58.200 0.045 0.000 0.973 194 S CB -0.189 63.048 63.200 0.062 0.000 0.849 194 S HN 0.290 nan 8.310 nan 0.000 0.465 195 L N 1.369 122.626 121.223 0.056 0.000 2.079 195 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 195 L C 2.032 178.926 176.870 0.040 0.000 1.081 195 L CA 1.029 55.914 54.840 0.075 0.000 0.752 195 L CB -0.523 41.592 42.059 0.093 0.000 0.896 195 L HN 0.304 nan 8.230 nan 0.000 0.433 196 L N -0.856 120.374 121.223 0.011 0.000 2.291 196 L HA -0.142 4.197 4.340 -0.001 0.000 0.214 196 L C 2.522 179.392 176.870 0.001 0.000 1.120 196 L CA 0.878 55.713 54.840 -0.008 0.000 0.799 196 L CB -0.376 41.664 42.059 -0.032 0.000 0.925 196 L HN 0.234 nan 8.230 nan 0.000 0.446 197 K N 0.424 120.831 120.400 0.011 0.000 2.031 197 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 197 K C 1.949 178.558 176.600 0.015 0.000 1.049 197 K CA 1.477 57.771 56.287 0.012 0.000 0.939 197 K CB 0.002 32.513 32.500 0.017 0.000 0.717 197 K HN 0.477 nan 8.250 nan 0.000 0.438 198 Q N -0.578 119.236 119.800 0.023 0.000 2.392 198 Q HA 0.144 4.484 4.340 -0.001 0.000 0.203 198 Q C 0.974 176.989 176.000 0.026 0.000 0.917 198 Q CA 0.171 55.988 55.803 0.024 0.000 0.939 198 Q CB 0.861 29.616 28.738 0.028 0.000 1.063 198 Q HN -0.060 nan 8.270 nan 0.000 0.516 199 S N -0.726 114.991 115.700 0.029 0.000 3.642 199 S HA 0.646 5.115 4.470 -0.001 0.000 0.312 199 S C -1.397 173.212 174.600 0.014 0.000 1.117 199 S CA -0.229 57.989 58.200 0.030 0.000 1.104 199 S CB 1.457 64.691 63.200 0.056 0.000 1.397 199 S HN 0.185 nan 8.310 nan 0.000 0.756 200 S N -0.884 114.825 115.700 0.015 0.000 2.588 200 S HA 0.412 4.881 4.470 -0.001 0.000 0.275 200 S C 0.257 174.840 174.600 -0.028 0.000 1.130 200 S CA -0.468 57.726 58.200 -0.011 0.000 0.855 200 S CB 0.929 64.127 63.200 -0.004 0.000 1.116 200 S HN 0.764 nan 8.310 nan 0.000 0.472 201 c N 2.443 120.996 118.600 -0.078 0.000 2.511 201 c HA 0.118 4.688 4.570 -0.001 0.000 0.277 201 c C 2.297 176.346 174.090 -0.069 0.000 1.451 201 c CA 0.180 56.427 56.329 -0.137 0.000 1.735 201 c CB -1.526 40.815 42.510 -0.281 0.000 1.704 201 c HN 0.786 nan 8.230 nan 0.000 0.571 202 Q N 0.390 120.178 119.800 -0.020 0.000 2.389 202 Q HA -0.020 4.319 4.340 -0.001 0.000 0.204 202 Q C 0.315 176.338 176.000 0.038 0.000 0.944 202 Q CA 0.515 56.330 55.803 0.019 0.000 0.908 202 Q CB 0.022 28.771 28.738 0.018 0.000 1.002 202 Q HN 0.701 nan 8.270 nan 0.000 0.493 203 D N 0.455 120.879 120.400 0.040 0.000 2.351 203 D HA -0.014 4.625 4.640 -0.001 0.000 0.251 203 D C 0.022 176.377 176.300 0.092 0.000 1.137 203 D CA -0.006 54.038 54.000 0.074 0.000 0.879 203 D CB 1.086 41.944 40.800 0.098 0.000 1.181 203 D HN -0.091 nan 8.370 nan 0.000 0.448 204 D N 2.499 122.963 120.400 0.107 0.000 2.116 204 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 204 D C 1.075 177.461 176.300 0.143 0.000 0.998 204 D CA 1.129 55.196 54.000 0.111 0.000 0.836 204 D CB -0.127 40.737 40.800 0.106 0.000 0.951 204 D HN 0.613 nan 8.370 nan 0.000 0.449 205 W N 1.126 122.430 121.300 0.007 0.000 2.358 205 W HA -0.085 4.574 4.660 -0.001 0.000 0.303 205 W C 1.817 178.335 176.519 -0.002 0.000 1.208 205 W CA 1.156 58.503 57.345 0.003 0.000 1.274 205 W CB -0.298 29.162 29.460 0.001 0.000 1.138 205 W HN -0.045 nan 8.180 nan 0.000 0.515 206 I N 0.794 121.407 120.570 0.072 0.000 2.353 206 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 206 I C 2.479 178.498 176.117 -0.163 0.000 1.119 206 I CA 1.888 63.120 61.300 -0.112 0.000 1.417 206 I CB -0.684 37.326 38.000 0.016 0.000 1.078 206 I HN -0.021 nan 8.210 nan 0.000 0.421 207 K N 0.757 121.115 120.400 -0.070 0.000 2.211 207 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 207 K C 1.916 178.508 176.600 -0.014 0.000 1.050 207 K CA 1.656 57.925 56.287 -0.030 0.000 0.945 207 K CB -0.071 32.482 32.500 0.088 0.000 0.732 207 K HN 0.073 nan 8.250 nan 0.000 0.451 208 S N 0.885 116.531 115.700 -0.090 0.000 2.414 208 S HA 0.053 4.522 4.470 -0.001 0.000 0.227 208 S C 1.403 175.861 174.600 -0.236 0.000 1.022 208 S CA 0.647 58.773 58.200 -0.123 0.000 0.958 208 S CB -0.116 63.021 63.200 -0.105 0.000 0.797 208 S HN 0.425 nan 8.310 nan 0.000 0.493 209 N N -0.099 118.363 118.700 -0.397 0.000 2.392 209 N HA 0.110 4.850 4.740 -0.001 0.000 0.177 209 N C -0.218 175.089 175.510 -0.338 0.000 1.066 209 N CA 0.462 53.231 53.050 -0.468 0.000 0.895 209 N CB 0.430 38.385 38.487 -0.888 0.000 0.988 209 N HN 0.276 nan 8.380 nan 0.000 0.457 210 c N 1.415 119.851 118.600 -0.273 0.000 2.955 210 c HA 0.249 4.819 4.570 -0.001 0.000 0.229 210 c C -1.208 172.784 174.090 -0.164 0.000 1.842 210 c CA -0.986 55.221 56.329 -0.204 0.000 1.539 210 c CB 0.633 43.026 42.510 -0.196 0.000 2.869 210 c HN 0.258 nan 8.230 nan 0.000 0.503 211 P HA -0.140 nan 4.420 nan 0.000 0.218 211 P C 1.477 178.801 177.300 0.040 0.000 1.149 211 P CA 2.000 65.126 63.100 0.044 0.000 0.817 211 P CB 0.353 32.078 31.700 0.043 0.000 0.785 212 A N 0.273 123.068 122.820 -0.041 0.000 1.873 212 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 212 A C 2.545 180.106 177.584 -0.038 0.000 1.186 212 A CA 1.948 53.977 52.037 -0.013 0.000 0.616 212 A CB -1.460 17.535 19.000 -0.008 0.000 0.823 212 A HN 0.167 nan 8.150 nan 0.000 0.442 213 S N -0.985 114.669 115.700 -0.078 0.000 2.382 213 S HA -0.179 4.290 4.470 -0.001 0.000 0.228 213 S C 1.886 176.388 174.600 -0.164 0.000 1.027 213 S CA 1.463 59.607 58.200 -0.094 0.000 0.991 213 S CB -0.572 62.572 63.200 -0.094 0.000 0.823 213 S HN 0.708 nan 8.310 nan 0.000 0.469 214 c N -0.067 118.360 118.600 -0.288 0.000 2.467 214 c HA 0.180 4.749 4.570 -0.001 0.000 0.279 214 c C 1.817 175.494 174.090 -0.687 0.000 1.347 214 c CA 0.212 56.194 56.329 -0.579 0.000 1.748 214 c CB -1.222 40.722 42.510 -0.943 0.000 1.977 214 c HN 0.568 nan 8.230 nan 0.000 0.501 215 F N -1.137 118.785 119.950 -0.047 0.000 2.778 215 F HA 0.271 4.797 4.527 -0.002 0.000 0.314 215 F C 1.390 177.168 175.800 -0.037 0.000 1.073 215 F CA -0.869 57.107 58.000 -0.041 0.000 1.218 215 F CB -0.942 38.029 39.000 -0.049 0.000 1.037 215 F HN -0.036 nan 8.300 nan 0.000 0.594 216 c N 3.051 121.718 118.600 0.112 0.000 2.538 216 c HA 0.279 4.849 4.570 -0.001 0.000 0.408 216 c C 0.936 175.051 174.090 0.041 0.000 1.421 216 c CA -0.347 56.017 56.329 0.059 0.000 1.642 216 c CB -1.506 41.018 42.510 0.024 0.000 2.553 216 c HN 0.410 nan 8.230 nan 0.000 0.604 217 R N 3.168 123.688 120.500 0.032 0.000 2.439 217 R HA 0.350 4.689 4.340 -0.001 0.000 0.310 217 R C -0.173 176.130 176.300 0.004 0.000 0.955 217 R CA -0.431 55.681 56.100 0.020 0.000 0.853 217 R CB 0.411 30.728 30.300 0.028 0.000 1.171 217 R HN 0.743 nan 8.270 nan 0.000 0.449 218 N N 1.878 120.577 118.700 -0.001 0.000 2.758 218 N HA -0.136 4.604 4.740 -0.001 0.000 0.248 218 N C -1.275 174.226 175.510 -0.014 0.000 1.076 218 N CA 1.147 54.192 53.050 -0.008 0.000 0.696 218 N CB -0.509 37.974 38.487 -0.008 0.000 0.979 218 N HN 0.700 nan 8.380 nan 0.000 0.550 219 K N 0.141 120.533 120.400 -0.014 0.000 2.350 219 K HA 0.518 4.837 4.320 -0.001 0.000 0.241 219 K C 0.417 177.012 176.600 -0.008 0.000 0.994 219 K CA -0.769 55.503 56.287 -0.025 0.000 0.839 219 K CB 1.717 34.197 32.500 -0.034 0.000 1.244 219 K HN -0.073 nan 8.250 nan 0.000 0.443 220 I N 3.700 124.265 120.570 -0.009 0.000 2.304 220 I HA 0.069 4.239 4.170 -0.001 0.000 0.291 220 I C 0.735 176.892 176.117 0.066 0.000 1.018 220 I CA -0.611 60.721 61.300 0.054 0.000 1.260 220 I CB -0.409 37.639 38.000 0.080 0.000 1.390 220 I HN 0.644 nan 8.210 nan 0.000 0.475 221 I N 0.000 120.640 120.570 0.117 0.000 2.984 221 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 221 I CA 0.000 61.361 61.300 0.101 0.000 1.566 221 I CB 0.000 38.097 38.000 0.162 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494