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 1qjc_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRAIYPGTFD PITNGHIDIV TRATQMFDHV ILAIAASPSK KPMFTLEERV DATA SEQUENCE ALAQQATAHL GNVEVVGFSD LMANFARNQH ATVLIRGLRA VADFEYEMQL DATA SEQUENCE AHMNRHLMPE LESVFLMPSK EWSFISSSLV KEVARHQGDV THFLPENVHQ DATA SEQUENCE ALMAKLA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.656 176.600 0.093 0.000 0.988 3 K CA 0.000 56.353 56.287 0.110 0.000 0.838 3 K CB 0.000 32.640 32.500 0.234 0.000 1.064 4 R N 1.111 121.621 120.500 0.017 0.000 2.295 4 R HA 0.715 5.055 4.340 0.000 0.000 0.324 4 R C -0.393 175.825 176.300 -0.137 0.000 0.968 4 R CA -0.687 55.418 56.100 0.009 0.000 0.837 4 R CB 1.784 32.111 30.300 0.046 0.000 1.133 4 R HN 0.651 nan 8.270 nan 0.000 0.450 5 A N 3.678 126.382 122.820 -0.193 0.000 2.340 5 A HA 0.629 4.950 4.320 0.000 0.000 0.331 5 A C -0.840 176.639 177.584 -0.175 0.000 1.140 5 A CA -0.768 51.078 52.037 -0.318 0.000 0.801 5 A CB 1.060 19.728 19.000 -0.554 0.000 1.234 5 A HN 0.795 nan 8.150 nan 0.000 0.469 6 I N 1.382 121.869 120.570 -0.138 0.000 2.418 6 I HA 0.445 4.616 4.170 0.000 0.000 0.287 6 I C -1.722 174.446 176.117 0.085 0.000 1.008 6 I CA -0.716 60.558 61.300 -0.042 0.000 1.104 6 I CB 1.228 39.186 38.000 -0.069 0.000 1.264 6 I HN 0.692 nan 8.210 nan 0.000 0.438 7 Y N 10.836 131.132 120.300 -0.007 0.000 2.595 7 Y HA 0.598 5.149 4.550 0.000 0.000 0.336 7 Y C -2.640 173.392 175.900 0.220 0.000 0.996 7 Y CA -3.400 54.754 58.100 0.089 0.000 1.260 7 Y CB 0.458 38.983 38.460 0.109 0.000 1.108 7 Y HN 0.349 nan 8.280 nan 0.000 0.509 8 P HA 0.655 nan 4.420 nan 0.000 0.287 8 P C -0.452 176.844 177.300 -0.007 0.000 1.270 8 P CA -0.125 63.088 63.100 0.187 0.000 0.844 8 P CB 2.795 34.607 31.700 0.186 0.000 1.068 9 G N -0.006 108.778 108.800 -0.026 0.000 2.322 9 G HA2 0.260 4.220 3.960 0.000 0.000 0.295 9 G HA3 0.260 4.220 3.960 0.000 0.000 0.295 9 G C 0.150 174.808 174.900 -0.404 0.000 1.369 9 G CA -0.301 44.454 45.100 -0.575 0.000 0.821 9 G HN 0.279 nan 8.290 nan 0.000 0.536 10 T N 0.124 114.397 114.554 -0.469 0.000 3.009 10 T HA 0.162 4.513 4.350 0.000 0.000 0.258 10 T C 0.893 175.529 174.700 -0.107 0.000 1.063 10 T CA 0.859 62.836 62.100 -0.205 0.000 1.139 10 T CB -0.401 68.380 68.868 -0.145 0.000 0.890 10 T HN 0.788 nan 8.240 nan 0.000 0.471 11 F N 1.964 121.771 119.950 -0.240 0.000 2.738 11 F HA -0.180 4.347 4.527 0.000 0.000 0.232 11 F C 0.164 175.892 175.800 -0.121 0.000 1.025 11 F CA -0.045 57.776 58.000 -0.299 0.000 0.895 11 F CB -1.656 37.124 39.000 -0.367 0.000 0.839 11 F HN 0.152 nan 8.300 nan 0.000 0.850 12 D N 1.695 122.138 120.400 0.071 0.000 2.456 12 D HA 0.312 4.952 4.640 0.000 0.000 0.287 12 D C -2.367 174.043 176.300 0.183 0.000 1.186 12 D CA -1.795 52.285 54.000 0.135 0.000 0.916 12 D CB 1.059 41.931 40.800 0.119 0.000 1.029 12 D HN 0.057 nan 8.370 nan 0.000 0.498 13 P HA 0.342 nan 4.420 nan 0.000 0.286 13 P C -0.093 177.293 177.300 0.144 0.000 1.292 13 P CA -0.906 62.202 63.100 0.013 0.000 0.842 13 P CB 1.632 33.235 31.700 -0.162 0.000 1.207 14 I N 1.008 121.652 120.570 0.123 0.000 2.556 14 I HA 0.104 4.274 4.170 0.000 0.000 0.284 14 I C 0.593 176.872 176.117 0.271 0.000 1.114 14 I CA 0.432 61.930 61.300 0.329 0.000 1.418 14 I CB 0.596 38.661 38.000 0.109 0.000 1.394 14 I HN 0.468 nan 8.210 nan 0.000 0.552 15 T N 2.077 116.859 114.554 0.381 0.000 2.870 15 T HA 0.306 4.656 4.350 0.000 0.000 0.277 15 T C 0.860 175.465 174.700 -0.158 0.000 1.000 15 T CA -0.597 61.503 62.100 0.001 0.000 0.982 15 T CB 1.027 69.815 68.868 -0.133 0.000 1.249 15 T HN 0.677 nan 8.240 nan 0.000 0.589 16 N N -0.358 118.087 118.700 -0.425 0.000 2.381 16 N HA -0.008 4.733 4.740 0.000 0.000 0.182 16 N C 2.027 177.013 175.510 -0.872 0.000 1.025 16 N CA 0.637 53.218 53.050 -0.781 0.000 0.888 16 N CB -0.278 37.285 38.487 -1.541 0.000 0.965 16 N HN 0.804 nan 8.380 nan 0.000 0.438 17 G N 0.434 108.843 108.800 -0.651 0.000 2.402 17 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 17 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 17 G C 0.984 175.826 174.900 -0.096 0.000 1.162 17 G CA 0.787 45.694 45.100 -0.320 0.000 0.777 17 G HN 0.438 nan 8.290 nan 0.000 0.539 18 H N -0.078 119.046 119.070 0.090 0.000 2.389 18 H HA 0.032 4.588 4.556 0.000 0.000 0.299 18 H C 2.576 178.046 175.328 0.237 0.000 1.081 18 H CA 0.753 56.987 56.048 0.310 0.000 1.345 18 H CB 0.130 30.131 29.762 0.398 0.000 1.393 18 H HN 0.184 nan 8.280 nan 0.000 0.520 19 I N 1.007 121.682 120.570 0.175 0.000 2.286 19 I HA -0.253 3.917 4.170 0.000 0.000 0.248 19 I C 2.307 178.482 176.117 0.097 0.000 1.115 19 I CA 1.241 62.605 61.300 0.107 0.000 1.392 19 I CB -0.844 37.171 38.000 0.025 0.000 1.065 19 I HN 0.466 nan 8.210 nan 0.000 0.418 20 D N 1.344 121.780 120.400 0.060 0.000 2.084 20 D HA -0.198 4.442 4.640 0.000 0.000 0.194 20 D C 2.212 178.576 176.300 0.106 0.000 0.990 20 D CA 1.317 55.393 54.000 0.128 0.000 0.826 20 D CB 0.224 41.166 40.800 0.237 0.000 0.971 20 D HN 0.103 nan 8.370 nan 0.000 0.453 21 I N 1.242 121.872 120.570 0.100 0.000 2.142 21 I HA -0.192 3.978 4.170 0.000 0.000 0.240 21 I C 2.823 178.867 176.117 -0.123 0.000 1.078 21 I CA 0.599 61.888 61.300 -0.019 0.000 1.343 21 I CB -1.436 36.525 38.000 -0.065 0.000 1.046 21 I HN 0.020 nan 8.210 nan 0.000 0.405 22 V N 0.828 120.719 119.914 -0.038 0.000 2.490 22 V HA -0.285 3.836 4.120 0.000 0.000 0.250 22 V C 2.513 178.605 176.094 -0.004 0.000 1.061 22 V CA 2.489 64.780 62.300 -0.016 0.000 1.064 22 V CB -0.488 31.431 31.823 0.160 0.000 0.670 22 V HN 0.460 nan 8.190 nan 0.000 0.461 23 T N -0.045 114.524 114.554 0.025 0.000 2.746 23 T HA -0.178 4.172 4.350 0.000 0.000 0.267 23 T C 1.935 176.644 174.700 0.016 0.000 1.039 23 T CA 1.752 63.867 62.100 0.026 0.000 1.142 23 T CB -0.252 68.656 68.868 0.067 0.000 0.866 23 T HN 0.503 nan 8.240 nan 0.000 0.444 24 R N 0.990 121.499 120.500 0.015 0.000 2.120 24 R HA 0.076 4.416 4.340 0.000 0.000 0.234 24 R C 2.759 179.054 176.300 -0.007 0.000 1.123 24 R CA 1.124 57.226 56.100 0.004 0.000 0.975 24 R CB -0.387 29.920 30.300 0.011 0.000 0.866 24 R HN 0.347 nan 8.270 nan 0.000 0.446 25 A N 0.906 123.727 122.820 0.001 0.000 1.898 25 A HA -0.162 4.158 4.320 0.000 0.000 0.216 25 A C 2.266 179.911 177.584 0.102 0.000 1.181 25 A CA 1.928 54.014 52.037 0.081 0.000 0.620 25 A CB -0.902 18.116 19.000 0.030 0.000 0.819 25 A HN 0.476 nan 8.150 nan 0.000 0.442 26 T N -1.935 112.642 114.554 0.039 0.000 2.915 26 T HA -0.159 4.191 4.350 0.000 0.000 0.269 26 T C 1.637 176.338 174.700 0.002 0.000 1.071 26 T CA 1.491 63.608 62.100 0.029 0.000 1.132 26 T CB -0.421 68.446 68.868 -0.003 0.000 0.878 26 T HN 0.636 nan 8.240 nan 0.000 0.479 27 Q N -0.362 119.423 119.800 -0.026 0.000 2.432 27 Q HA 0.309 4.649 4.340 0.000 0.000 0.205 27 Q C 2.038 177.965 176.000 -0.122 0.000 0.945 27 Q CA 0.599 56.371 55.803 -0.052 0.000 0.924 27 Q CB -0.101 28.613 28.738 -0.039 0.000 1.016 27 Q HN 0.553 nan 8.270 nan 0.000 0.503 28 M N -0.640 118.836 119.600 -0.207 0.000 2.657 28 M HA 0.197 4.677 4.480 0.000 0.000 0.262 28 M C -0.621 175.253 176.300 -0.709 0.000 1.213 28 M CA 0.548 55.545 55.300 -0.505 0.000 1.182 28 M CB 0.933 33.111 32.600 -0.704 0.000 1.303 28 M HN -0.051 nan 8.290 nan 0.000 0.501 29 F N 0.158 120.098 119.950 -0.016 0.000 2.561 29 F HA 0.296 4.824 4.527 0.000 0.000 0.321 29 F C 0.965 176.770 175.800 0.007 0.000 1.065 29 F CA -1.105 56.890 58.000 -0.008 0.000 0.934 29 F CB 0.802 39.792 39.000 -0.016 0.000 1.215 29 F HN -0.068 nan 8.300 nan 0.000 0.471 30 D N -0.555 119.972 120.400 0.212 0.000 2.104 30 D HA -0.184 4.457 4.640 0.000 0.000 0.194 30 D C 0.224 176.640 176.300 0.193 0.000 0.994 30 D CA 2.011 56.100 54.000 0.149 0.000 0.830 30 D CB -0.051 40.822 40.800 0.121 0.000 0.959 30 D HN 0.419 nan 8.370 nan 0.000 0.452 31 H N -0.977 118.138 119.070 0.075 0.000 2.679 31 H HA 0.462 5.018 4.556 0.000 0.000 0.360 31 H C -1.513 173.834 175.328 0.032 0.000 1.105 31 H CA -0.663 55.406 56.048 0.035 0.000 1.196 31 H CB 1.588 31.354 29.762 0.006 0.000 1.636 31 H HN -0.344 nan 8.280 nan 0.000 0.531 32 V N 6.782 126.414 119.914 -0.469 0.000 2.531 32 V HA 0.321 4.441 4.120 0.000 0.000 0.301 32 V C -0.143 175.701 176.094 -0.416 0.000 1.034 32 V CA -0.644 61.471 62.300 -0.308 0.000 0.865 32 V CB 1.525 33.283 31.823 -0.108 0.000 0.995 32 V HN 0.679 nan 8.190 nan 0.000 0.424 33 I N 5.530 125.950 120.570 -0.251 0.000 2.307 33 I HA 0.365 4.535 4.170 0.000 0.000 0.289 33 I C -0.159 175.932 176.117 -0.044 0.000 1.021 33 I CA -0.321 60.886 61.300 -0.155 0.000 1.224 33 I CB 1.392 39.333 38.000 -0.099 0.000 1.376 33 I HN 0.463 nan 8.210 nan 0.000 0.470 34 L N 7.253 128.435 121.223 -0.069 0.000 2.342 34 L HA 0.522 4.862 4.340 0.000 0.000 0.285 34 L C 0.355 177.166 176.870 -0.098 0.000 1.095 34 L CA -0.154 54.616 54.840 -0.117 0.000 0.843 34 L CB 0.389 42.282 42.059 -0.277 0.000 1.201 34 L HN 0.716 nan 8.230 nan 0.000 0.445 35 A N 7.147 129.995 122.820 0.046 0.000 2.249 35 A HA 0.574 4.894 4.320 0.000 0.000 0.314 35 A C -0.368 177.436 177.584 0.367 0.000 1.290 35 A CA -0.531 51.623 52.037 0.195 0.000 0.893 35 A CB 0.238 19.322 19.000 0.141 0.000 1.165 35 A HN 0.730 nan 8.150 nan 0.000 0.530 36 I N 2.897 123.625 120.570 0.262 0.000 2.304 36 I HA 0.391 4.561 4.170 0.000 0.000 0.291 36 I C 0.833 176.913 176.117 -0.062 0.000 1.018 36 I CA -0.171 61.251 61.300 0.202 0.000 1.260 36 I CB 1.455 39.490 38.000 0.059 0.000 1.390 36 I HN 0.691 nan 8.210 nan 0.000 0.475 37 A N 4.703 127.360 122.820 -0.270 0.000 2.354 37 A HA 0.593 4.914 4.320 0.000 0.000 0.269 37 A C 1.266 178.575 177.584 -0.458 0.000 1.109 37 A CA 0.109 51.632 52.037 -0.856 0.000 0.800 37 A CB 0.882 19.470 19.000 -0.687 0.000 1.045 37 A HN 0.922 nan 8.150 nan 0.000 0.489 38 A N 1.536 124.068 122.820 -0.480 0.000 1.908 38 A HA 0.119 4.439 4.320 0.000 0.000 0.218 38 A C 1.337 178.811 177.584 -0.184 0.000 1.181 38 A CA 1.546 53.428 52.037 -0.258 0.000 0.627 38 A CB -0.970 17.894 19.000 -0.227 0.000 0.818 38 A HN 1.813 nan 8.150 nan 0.000 0.445 39 S N -0.407 115.171 115.700 -0.203 0.000 3.447 39 S HA -0.115 4.355 4.470 0.000 0.000 0.371 39 S C -1.022 173.527 174.600 -0.085 0.000 0.951 39 S CA 0.689 58.812 58.200 -0.129 0.000 1.269 39 S CB -1.085 62.048 63.200 -0.112 0.000 0.919 39 S HN 0.736 nan 8.310 nan 0.000 0.516 40 P HA -0.133 nan 4.420 nan 0.000 0.218 40 P C 1.676 178.950 177.300 -0.042 0.000 1.149 40 P CA 1.617 64.683 63.100 -0.056 0.000 0.817 40 P CB -0.258 31.410 31.700 -0.055 0.000 0.785 41 S N -0.137 115.539 115.700 -0.039 0.000 2.469 41 S HA -0.089 4.381 4.470 0.000 0.000 0.238 41 S C 1.736 176.320 174.600 -0.027 0.000 0.998 41 S CA 0.821 59.004 58.200 -0.028 0.000 0.957 41 S CB -0.878 62.310 63.200 -0.020 0.000 0.764 41 S HN 0.235 nan 8.310 nan 0.000 0.514 42 K N 0.904 121.284 120.400 -0.032 0.000 2.393 42 K HA 0.178 4.498 4.320 0.000 0.000 0.193 42 K C -0.330 176.253 176.600 -0.028 0.000 1.026 42 K CA -0.055 56.214 56.287 -0.030 0.000 1.064 42 K CB 0.022 32.502 32.500 -0.034 0.000 0.833 42 K HN 0.343 nan 8.250 nan 0.000 0.521 43 K N 0.979 121.361 120.400 -0.030 0.000 3.451 43 K HA -0.134 4.186 4.320 0.000 0.000 0.273 43 K C -2.701 173.882 176.600 -0.027 0.000 0.944 43 K CA -0.166 56.103 56.287 -0.030 0.000 0.734 43 K CB -1.668 30.814 32.500 -0.030 0.000 1.437 43 K HN 0.173 nan 8.250 nan 0.000 0.454 44 P HA -0.099 nan 4.420 nan 0.000 0.266 44 P C 0.968 178.261 177.300 -0.010 0.000 1.193 44 P CA 0.098 63.202 63.100 0.006 0.000 0.770 44 P CB 0.574 32.286 31.700 0.020 0.000 0.836 45 M N 2.243 121.840 119.600 -0.005 0.000 2.132 45 M HA -0.012 4.468 4.480 0.000 0.000 0.263 45 M C -0.228 175.903 176.300 -0.283 0.000 1.065 45 M CA 1.719 56.924 55.300 -0.158 0.000 1.122 45 M CB 0.031 32.513 32.600 -0.196 0.000 1.365 45 M HN 0.137 nan 8.290 nan 0.000 0.411 46 F N 0.714 120.654 119.950 -0.016 0.000 2.425 46 F HA 0.307 4.834 4.527 0.000 0.000 0.331 46 F C 0.980 176.766 175.800 -0.023 0.000 1.085 46 F CA -0.955 57.036 58.000 -0.016 0.000 1.028 46 F CB 1.032 40.028 39.000 -0.007 0.000 1.177 46 F HN 0.051 nan 8.300 nan 0.000 0.487 47 T N -0.047 114.599 114.554 0.153 0.000 2.802 47 T HA 0.100 4.451 4.350 0.000 0.000 0.305 47 T C 1.045 175.786 174.700 0.067 0.000 1.053 47 T CA -0.680 61.461 62.100 0.070 0.000 1.058 47 T CB 0.729 69.622 68.868 0.042 0.000 0.988 47 T HN 0.596 nan 8.240 nan 0.000 0.539 48 L N 0.972 122.204 121.223 0.015 0.000 2.042 48 L HA -0.022 4.318 4.340 0.000 0.000 0.210 48 L C 2.409 179.278 176.870 -0.002 0.000 1.076 48 L CA 1.917 56.751 54.840 -0.010 0.000 0.749 48 L CB -1.302 40.728 42.059 -0.049 0.000 0.893 48 L HN 0.806 nan 8.230 nan 0.000 0.432 49 E N -0.048 120.156 120.200 0.006 0.000 2.110 49 E HA -0.201 4.150 4.350 0.000 0.000 0.193 49 E C 2.101 178.709 176.600 0.014 0.000 0.988 49 E CA 1.642 58.046 56.400 0.007 0.000 0.804 49 E CB -0.258 29.448 29.700 0.010 0.000 0.745 49 E HN 0.625 nan 8.360 nan 0.000 0.458 50 E N 0.378 120.605 120.200 0.045 0.000 2.047 50 E HA -0.093 4.257 4.350 0.000 0.000 0.191 50 E C 2.167 178.755 176.600 -0.020 0.000 0.987 50 E CA 0.701 57.138 56.400 0.061 0.000 0.799 50 E CB -0.111 29.710 29.700 0.202 0.000 0.752 50 E HN 0.146 nan 8.360 nan 0.000 0.449 51 R N 0.501 120.993 120.500 -0.013 0.000 2.120 51 R HA -0.098 4.242 4.340 0.000 0.000 0.234 51 R C 2.388 178.632 176.300 -0.095 0.000 1.123 51 R CA 0.898 56.948 56.100 -0.084 0.000 0.975 51 R CB -0.211 30.082 30.300 -0.013 0.000 0.866 51 R HN 0.051 nan 8.270 nan 0.000 0.446 52 V N 0.745 120.622 119.914 -0.062 0.000 2.358 52 V HA -0.201 3.919 4.120 0.000 0.000 0.246 52 V C 2.400 178.452 176.094 -0.070 0.000 1.047 52 V CA 1.916 64.175 62.300 -0.068 0.000 1.035 52 V CB -0.579 31.222 31.823 -0.037 0.000 0.658 52 V HN 0.389 nan 8.190 nan 0.000 0.452 53 A N -0.154 122.634 122.820 -0.053 0.000 1.902 53 A HA -0.137 4.184 4.320 0.000 0.000 0.217 53 A C 2.211 179.755 177.584 -0.066 0.000 1.181 53 A CA 1.677 53.687 52.037 -0.045 0.000 0.623 53 A CB -0.531 18.454 19.000 -0.025 0.000 0.818 53 A HN 0.489 nan 8.150 nan 0.000 0.443 54 L N -0.817 120.344 121.223 -0.103 0.000 2.046 54 L HA -0.214 4.126 4.340 0.000 0.000 0.208 54 L C 3.094 179.896 176.870 -0.113 0.000 1.077 54 L CA 1.174 55.936 54.840 -0.130 0.000 0.747 54 L CB -0.574 41.343 42.059 -0.237 0.000 0.896 54 L HN 0.450 nan 8.230 nan 0.000 0.432 55 A N -0.677 122.061 122.820 -0.137 0.000 1.930 55 A HA -0.220 4.100 4.320 0.000 0.000 0.217 55 A C 2.220 179.736 177.584 -0.114 0.000 1.175 55 A CA 1.313 53.254 52.037 -0.160 0.000 0.627 55 A CB -0.409 18.432 19.000 -0.265 0.000 0.815 55 A HN 0.440 nan 8.150 nan 0.000 0.443 56 Q N -1.234 118.512 119.800 -0.090 0.000 2.061 56 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 56 Q C 2.366 178.347 176.000 -0.030 0.000 0.984 56 Q CA 1.902 57.670 55.803 -0.058 0.000 0.846 56 Q CB -0.167 28.546 28.738 -0.041 0.000 0.902 56 Q HN 0.745 nan 8.270 nan 0.000 0.421 57 Q N 0.426 120.212 119.800 -0.024 0.000 2.079 57 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 57 Q C 1.786 177.803 176.000 0.029 0.000 0.974 57 Q CA 1.759 57.563 55.803 0.002 0.000 0.840 57 Q CB -0.408 28.327 28.738 -0.006 0.000 0.898 57 Q HN 0.351 nan 8.270 nan 0.000 0.430 58 A N -0.516 122.311 122.820 0.011 0.000 2.125 58 A HA -0.096 4.224 4.320 0.000 0.000 0.219 58 A C 1.781 179.448 177.584 0.139 0.000 1.156 58 A CA 1.793 53.859 52.037 0.049 0.000 0.671 58 A CB -0.627 18.375 19.000 0.004 0.000 0.794 58 A HN 0.555 nan 8.150 nan 0.000 0.459 59 T N -4.858 109.728 114.554 0.052 0.000 3.132 59 T HA 0.566 4.916 4.350 0.000 0.000 0.274 59 T C 1.381 176.025 174.700 -0.092 0.000 1.011 59 T CA 0.676 62.740 62.100 -0.060 0.000 0.899 59 T CB 0.316 69.113 68.868 -0.118 0.000 1.089 59 T HN 0.419 nan 8.240 nan 0.000 0.543 60 A N 2.963 125.821 122.820 0.064 0.000 1.986 60 A HA -0.203 4.118 4.320 0.000 0.000 0.220 60 A C 2.227 179.845 177.584 0.056 0.000 1.171 60 A CA 1.816 53.885 52.037 0.054 0.000 0.640 60 A CB -1.023 18.024 19.000 0.077 0.000 0.811 60 A HN 0.888 nan 8.150 nan 0.000 0.451 61 H N -0.909 118.160 119.070 -0.001 0.000 2.546 61 H HA 0.167 4.723 4.556 0.000 0.000 0.277 61 H C 0.271 175.604 175.328 0.008 0.000 1.004 61 H CA 0.325 56.376 56.048 0.005 0.000 1.231 61 H CB -0.710 29.056 29.762 0.006 0.000 1.382 61 H HN 0.388 nan 8.280 nan 0.000 0.580 62 L N 2.068 123.018 121.223 -0.455 0.000 2.288 62 L HA 0.302 4.642 4.340 0.000 0.000 0.283 62 L C 1.552 178.345 176.870 -0.128 0.000 1.072 62 L CA -0.269 54.390 54.840 -0.302 0.000 0.862 62 L CB 1.445 43.281 42.059 -0.371 0.000 1.245 62 L HN 0.219 nan 8.230 nan 0.000 0.432 63 G N 2.322 111.089 108.800 -0.055 0.000 2.470 63 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 63 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 63 G C 0.983 175.897 174.900 0.023 0.000 1.121 63 G CA 0.409 45.504 45.100 -0.008 0.000 0.766 63 G HN 0.714 nan 8.290 nan 0.000 0.553 64 N N -0.660 118.049 118.700 0.015 0.000 2.322 64 N HA 0.170 4.910 4.740 0.000 0.000 0.194 64 N C -0.558 174.925 175.510 -0.045 0.000 1.126 64 N CA -0.426 52.665 53.050 0.068 0.000 0.845 64 N CB 0.985 39.508 38.487 0.060 0.000 0.976 64 N HN 0.072 nan 8.380 nan 0.000 0.475 65 V N 1.241 121.107 119.914 -0.079 0.000 2.427 65 V HA 0.228 4.348 4.120 0.000 0.000 0.286 65 V C -0.025 176.007 176.094 -0.104 0.000 1.034 65 V CA -0.618 61.595 62.300 -0.146 0.000 0.893 65 V CB 1.762 33.510 31.823 -0.125 0.000 0.982 65 V HN 0.122 nan 8.190 nan 0.000 0.452 66 E N 3.678 123.788 120.200 -0.151 0.000 2.191 66 E HA 0.553 4.904 4.350 0.000 0.000 0.263 66 E C -1.680 174.883 176.600 -0.062 0.000 0.881 66 E CA -0.531 55.843 56.400 -0.043 0.000 0.757 66 E CB 2.106 31.842 29.700 0.061 0.000 1.147 66 E HN 0.473 nan 8.360 nan 0.000 0.414 67 V N 5.210 125.094 119.914 -0.050 0.000 2.407 67 V HA 0.407 4.527 4.120 0.000 0.000 0.278 67 V C 0.064 176.153 176.094 -0.008 0.000 1.037 67 V CA -0.495 61.765 62.300 -0.068 0.000 0.900 67 V CB 1.021 32.782 31.823 -0.104 0.000 0.983 67 V HN 0.535 nan 8.190 nan 0.000 0.459 68 V N 2.173 122.107 119.914 0.033 0.000 3.049 68 V HA 1.050 5.170 4.120 0.000 0.000 0.309 68 V C 0.015 176.176 176.094 0.111 0.000 1.148 68 V CA -0.406 61.958 62.300 0.106 0.000 0.990 68 V CB 1.859 33.823 31.823 0.234 0.000 1.039 68 V HN 0.897 nan 8.190 nan 0.000 0.430 69 G N 2.001 110.851 108.800 0.084 0.000 2.417 69 G HA2 0.882 4.842 3.960 0.000 0.000 0.334 69 G HA3 0.882 4.842 3.960 0.000 0.000 0.334 69 G C -1.268 173.631 174.900 -0.002 0.000 1.150 69 G CA -0.592 44.529 45.100 0.036 0.000 0.923 69 G HN 1.764 nan 8.290 nan 0.000 0.485 70 F N -0.938 118.777 119.950 -0.391 0.000 2.693 70 F HA 0.652 5.179 4.527 0.000 0.000 0.309 70 F C 0.258 175.869 175.800 -0.316 0.000 1.129 70 F CA -0.970 56.707 58.000 -0.538 0.000 0.948 70 F CB 1.672 39.837 39.000 -1.390 0.000 1.315 70 F HN 0.480 nan 8.300 nan 0.000 0.447 71 S N -1.345 114.203 115.700 -0.253 0.000 2.733 71 S HA 0.270 4.740 4.470 0.000 0.000 0.247 71 S C -0.367 174.187 174.600 -0.077 0.000 1.043 71 S CA -0.336 57.711 58.200 -0.256 0.000 1.066 71 S CB -0.350 62.765 63.200 -0.141 0.000 1.045 71 S HN 0.616 nan 8.310 nan 0.000 0.586 72 D N 1.812 122.277 120.400 0.109 0.000 2.393 72 D HA 0.151 4.791 4.640 0.000 0.000 0.246 72 D C 0.190 176.638 176.300 0.246 0.000 1.275 72 D CA -0.435 53.681 54.000 0.192 0.000 0.979 72 D CB 0.294 41.254 40.800 0.266 0.000 1.101 72 D HN 0.165 nan 8.370 nan 0.000 0.505 73 L N 1.956 123.296 121.223 0.194 0.000 2.410 73 L HA -0.044 4.296 4.340 0.000 0.000 0.273 73 L C 1.280 178.294 176.870 0.241 0.000 1.152 73 L CA -0.091 54.854 54.840 0.175 0.000 0.855 73 L CB 1.050 43.177 42.059 0.115 0.000 1.129 73 L HN 0.406 nan 8.230 nan 0.000 0.463 74 M N 4.718 124.477 119.600 0.265 0.000 2.089 74 M HA -0.224 4.256 4.480 0.000 0.000 0.257 74 M C 1.938 178.296 176.300 0.097 0.000 1.071 74 M CA 2.408 57.838 55.300 0.216 0.000 1.096 74 M CB -0.939 31.779 32.600 0.196 0.000 1.330 74 M HN 0.860 nan 8.290 nan 0.000 0.403 75 A N 0.360 123.228 122.820 0.079 0.000 1.902 75 A HA -0.205 4.116 4.320 0.000 0.000 0.217 75 A C 1.840 179.444 177.584 0.033 0.000 1.181 75 A CA 1.959 54.018 52.037 0.037 0.000 0.623 75 A CB -0.806 18.213 19.000 0.032 0.000 0.818 75 A HN 0.595 nan 8.150 nan 0.000 0.443 76 N N -1.028 117.714 118.700 0.069 0.000 2.142 76 N HA -0.124 4.616 4.740 0.000 0.000 0.186 76 N C 1.450 176.999 175.510 0.066 0.000 1.023 76 N CA 1.435 54.524 53.050 0.065 0.000 0.852 76 N CB -0.611 37.930 38.487 0.091 0.000 0.998 76 N HN 0.508 nan 8.380 nan 0.000 0.424 77 F N 1.872 121.777 119.950 -0.076 0.000 2.134 77 F HA -0.071 4.456 4.527 0.000 0.000 0.299 77 F C 2.211 177.896 175.800 -0.192 0.000 1.097 77 F CA 1.131 59.030 58.000 -0.167 0.000 1.264 77 F CB -0.419 38.351 39.000 -0.383 0.000 1.001 77 F HN 0.027 nan 8.300 nan 0.000 0.479 78 A N 0.426 123.151 122.820 -0.158 0.000 1.877 78 A HA -0.204 4.116 4.320 0.000 0.000 0.216 78 A C 2.411 179.887 177.584 -0.179 0.000 1.186 78 A CA 1.710 53.623 52.037 -0.207 0.000 0.620 78 A CB -0.870 18.067 19.000 -0.106 0.000 0.822 78 A HN 0.441 nan 8.150 nan 0.000 0.443 79 R N 0.112 120.551 120.500 -0.102 0.000 2.081 79 R HA -0.140 4.200 4.340 0.000 0.000 0.235 79 R C 1.739 178.024 176.300 -0.024 0.000 1.131 79 R CA 1.911 57.981 56.100 -0.050 0.000 0.960 79 R CB -0.456 29.828 30.300 -0.027 0.000 0.856 79 R HN 0.733 nan 8.270 nan 0.000 0.436 80 N N -0.388 118.250 118.700 -0.103 0.000 2.459 80 N HA -0.103 4.637 4.740 0.000 0.000 0.181 80 N C 1.066 176.375 175.510 -0.334 0.000 1.046 80 N CA 0.354 53.328 53.050 -0.126 0.000 0.904 80 N CB 0.167 38.574 38.487 -0.134 0.000 0.964 80 N HN 0.250 nan 8.380 nan 0.000 0.444 81 Q N 0.105 119.632 119.800 -0.456 0.000 2.360 81 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 81 Q C -0.522 175.269 176.000 -0.348 0.000 0.915 81 Q CA 0.140 55.605 55.803 -0.563 0.000 0.943 81 Q CB -0.027 28.303 28.738 -0.679 0.000 1.064 81 Q HN 0.528 nan 8.270 nan 0.000 0.511 82 H N -1.561 117.399 119.070 -0.183 0.000 2.862 82 H HA -0.168 4.388 4.556 0.000 0.000 0.290 82 H C 0.048 175.307 175.328 -0.115 0.000 1.211 82 H CA -0.066 55.907 56.048 -0.124 0.000 1.140 82 H CB -1.427 28.276 29.762 -0.097 0.000 1.341 82 H HN 0.285 nan 8.280 nan 0.000 0.392 83 A N 0.999 123.792 122.820 -0.043 0.000 2.304 83 A HA 0.518 4.838 4.320 0.000 0.000 0.301 83 A C 1.334 178.864 177.584 -0.091 0.000 1.132 83 A CA 0.273 52.258 52.037 -0.086 0.000 0.819 83 A CB 0.604 19.522 19.000 -0.137 0.000 1.094 83 A HN 0.478 nan 8.150 nan 0.000 0.492 84 T N -1.614 112.872 114.554 -0.114 0.000 3.058 84 T HA 0.415 4.765 4.350 0.000 0.000 0.278 84 T C -0.134 174.472 174.700 -0.157 0.000 0.974 84 T CA 0.073 62.108 62.100 -0.108 0.000 0.893 84 T CB -0.305 68.518 68.868 -0.074 0.000 1.138 84 T HN 0.435 nan 8.240 nan 0.000 0.529 85 V N 2.513 122.283 119.914 -0.240 0.000 2.638 85 V HA 0.580 4.701 4.120 0.000 0.000 0.306 85 V C -1.179 174.742 176.094 -0.289 0.000 1.052 85 V CA -1.047 61.053 62.300 -0.334 0.000 0.885 85 V CB 2.355 33.762 31.823 -0.694 0.000 0.999 85 V HN 0.366 nan 8.190 nan 0.000 0.424 86 L N 6.089 127.170 121.223 -0.236 0.000 2.319 86 L HA 0.592 4.932 4.340 0.000 0.000 0.281 86 L C -0.815 175.938 176.870 -0.195 0.000 1.005 86 L CA -0.210 54.527 54.840 -0.173 0.000 0.828 86 L CB 1.430 43.404 42.059 -0.142 0.000 1.227 86 L HN 0.443 nan 8.230 nan 0.000 0.415 87 I N 5.590 126.104 120.570 -0.095 0.000 2.396 87 I HA 0.527 4.698 4.170 0.000 0.000 0.292 87 I C 0.250 176.417 176.117 0.082 0.000 0.999 87 I CA -0.467 60.787 61.300 -0.077 0.000 1.310 87 I CB 1.290 39.224 38.000 -0.111 0.000 1.404 87 I HN 0.512 nan 8.210 nan 0.000 0.496 88 R N 3.196 123.698 120.500 0.003 0.000 2.626 88 R HA 0.529 4.870 4.340 0.000 0.000 0.274 88 R C -0.421 176.059 176.300 0.300 0.000 1.031 88 R CA -0.783 55.458 56.100 0.235 0.000 0.898 88 R CB 2.173 32.602 30.300 0.215 0.000 1.222 88 R HN 0.812 nan 8.270 nan 0.000 0.455 89 G N 1.665 110.677 108.800 0.352 0.000 2.400 89 G HA2 0.617 4.577 3.960 0.000 0.000 0.301 89 G HA3 0.617 4.577 3.960 0.000 0.000 0.301 89 G C -0.651 174.417 174.900 0.279 0.000 1.154 89 G CA -0.531 44.734 45.100 0.276 0.000 0.852 89 G HN 0.290 nan 8.290 nan 0.000 0.511 90 L N 1.613 122.956 121.223 0.199 0.000 2.343 90 L HA 0.479 4.819 4.340 0.000 0.000 0.278 90 L C 1.083 177.975 176.870 0.037 0.000 0.996 90 L CA -0.751 54.157 54.840 0.115 0.000 0.831 90 L CB 2.142 44.239 42.059 0.062 0.000 1.232 90 L HN 0.912 nan 8.230 nan 0.000 0.413 91 R N 1.956 122.459 120.500 0.005 0.000 2.521 91 R HA 0.685 5.025 4.340 0.000 0.000 0.289 91 R C 0.004 176.228 176.300 -0.126 0.000 0.936 91 R CA -0.013 56.039 56.100 -0.079 0.000 1.089 91 R CB 1.007 31.255 30.300 -0.088 0.000 1.348 91 R HN 0.476 nan 8.270 nan 0.000 0.536 92 A N 0.435 123.218 122.820 -0.061 0.000 2.601 92 A HA 0.410 4.730 4.320 0.000 0.000 0.291 92 A C 0.681 178.263 177.584 -0.002 0.000 1.075 92 A CA -0.295 51.712 52.037 -0.050 0.000 0.671 92 A CB 0.799 19.779 19.000 -0.034 0.000 1.277 92 A HN 0.117 nan 8.150 nan 0.000 0.417 93 V N -1.409 118.507 119.914 0.003 0.000 2.287 93 V HA -0.070 4.050 4.120 0.000 0.000 0.248 93 V C 2.357 178.535 176.094 0.140 0.000 1.053 93 V CA 2.911 65.244 62.300 0.056 0.000 1.027 93 V CB -1.773 30.076 31.823 0.044 0.000 0.646 93 V HN 1.891 nan 8.190 nan 0.000 0.447 94 A N 0.857 123.731 122.820 0.090 0.000 1.948 94 A HA -0.284 4.037 4.320 0.000 0.000 0.220 94 A C 1.754 179.410 177.584 0.119 0.000 1.177 94 A CA 2.095 54.184 52.037 0.087 0.000 0.636 94 A CB -1.029 17.997 19.000 0.042 0.000 0.815 94 A HN 0.714 nan 8.150 nan 0.000 0.449 95 D N -2.157 118.312 120.400 0.116 0.000 3.032 95 D HA 0.259 4.900 4.640 0.000 0.000 0.241 95 D C 0.158 176.585 176.300 0.213 0.000 1.196 95 D CA -0.018 54.073 54.000 0.152 0.000 0.927 95 D CB -0.401 40.462 40.800 0.105 0.000 1.129 95 D HN 0.298 nan 8.370 nan 0.000 0.458 96 F N -0.439 119.515 119.950 0.008 0.000 2.300 96 F HA 0.197 4.725 4.527 0.000 0.000 0.307 96 F C 1.588 177.364 175.800 -0.039 0.000 0.847 96 F CA -0.060 57.888 58.000 -0.086 0.000 1.076 96 F CB 0.328 39.271 39.000 -0.096 0.000 1.075 96 F HN -0.101 nan 8.300 nan 0.000 0.702 97 E N 0.209 120.359 120.200 -0.083 0.000 2.072 97 E HA -0.203 4.147 4.350 0.000 0.000 0.191 97 E C 1.871 178.438 176.600 -0.055 0.000 0.985 97 E CA 1.673 57.979 56.400 -0.158 0.000 0.801 97 E CB -0.793 28.905 29.700 -0.004 0.000 0.750 97 E HN 0.638 nan 8.360 nan 0.000 0.452 98 Y N 2.126 122.390 120.300 -0.060 0.000 2.242 98 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 98 Y C 2.045 177.942 175.900 -0.005 0.000 1.137 98 Y CA 1.370 59.459 58.100 -0.018 0.000 1.181 98 Y CB 0.221 38.688 38.460 0.011 0.000 0.989 98 Y HN -0.104 nan 8.280 nan 0.000 0.527 99 E N 0.339 120.527 120.200 -0.019 0.000 2.106 99 E HA -0.202 4.148 4.350 0.000 0.000 0.192 99 E C 2.171 178.732 176.600 -0.065 0.000 0.984 99 E CA 1.549 57.934 56.400 -0.025 0.000 0.806 99 E CB -0.383 29.359 29.700 0.070 0.000 0.750 99 E HN 0.644 nan 8.360 nan 0.000 0.458 100 M N 0.446 119.927 119.600 -0.198 0.000 2.229 100 M HA -0.165 4.316 4.480 0.000 0.000 0.264 100 M C 2.247 178.547 176.300 0.001 0.000 1.063 100 M CA 1.316 56.533 55.300 -0.139 0.000 1.114 100 M CB -0.197 32.252 32.600 -0.252 0.000 1.387 100 M HN 0.068 nan 8.290 nan 0.000 0.420 101 Q N 0.325 120.082 119.800 -0.073 0.000 2.046 101 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 101 Q C 2.129 178.087 176.000 -0.070 0.000 0.975 101 Q CA 1.220 56.993 55.803 -0.050 0.000 0.836 101 Q CB -0.205 28.474 28.738 -0.098 0.000 0.896 101 Q HN 0.525 nan 8.270 nan 0.000 0.428 102 L N 0.309 121.421 121.223 -0.185 0.000 2.017 102 L HA -0.184 4.157 4.340 0.000 0.000 0.208 102 L C 2.587 179.424 176.870 -0.055 0.000 1.073 102 L CA 0.998 55.748 54.840 -0.149 0.000 0.745 102 L CB -0.735 41.177 42.059 -0.244 0.000 0.894 102 L HN 0.222 nan 8.230 nan 0.000 0.432 103 A N -0.422 122.373 122.820 -0.040 0.000 1.908 103 A HA -0.264 4.056 4.320 0.000 0.000 0.218 103 A C 1.974 179.496 177.584 -0.104 0.000 1.181 103 A CA 1.894 53.896 52.037 -0.059 0.000 0.627 103 A CB -0.901 18.096 19.000 -0.005 0.000 0.818 103 A HN 0.471 nan 8.150 nan 0.000 0.445 104 H N -2.532 116.542 119.070 0.007 0.000 2.428 104 H HA -0.006 4.550 4.556 0.000 0.000 0.296 104 H C 1.974 177.318 175.328 0.028 0.000 1.062 104 H CA 1.563 57.618 56.048 0.012 0.000 1.350 104 H CB -0.014 29.739 29.762 -0.014 0.000 1.403 104 H HN 0.496 nan 8.280 nan 0.000 0.533 105 M N 0.566 120.235 119.600 0.114 0.000 2.156 105 M HA -0.111 4.369 4.480 0.000 0.000 0.264 105 M C 1.427 177.792 176.300 0.109 0.000 1.067 105 M CA 1.439 56.795 55.300 0.094 0.000 1.131 105 M CB -0.082 32.541 32.600 0.039 0.000 1.368 105 M HN 0.113 nan 8.290 nan 0.000 0.416 106 N N -0.000 118.733 118.700 0.056 0.000 2.244 106 N HA -0.160 4.580 4.740 0.000 0.000 0.183 106 N C 1.871 177.403 175.510 0.036 0.000 1.016 106 N CA 1.208 54.280 53.050 0.036 0.000 0.866 106 N CB -0.505 37.983 38.487 0.001 0.000 0.980 106 N HN 0.490 nan 8.380 nan 0.000 0.430 107 R N 0.030 120.557 120.500 0.045 0.000 2.115 107 R HA -0.130 4.210 4.340 0.000 0.000 0.230 107 R C 2.081 178.429 176.300 0.080 0.000 1.111 107 R CA 1.185 57.312 56.100 0.044 0.000 0.976 107 R CB -0.185 30.143 30.300 0.048 0.000 0.870 107 R HN 0.279 nan 8.270 nan 0.000 0.445 108 H N 0.188 119.278 119.070 0.033 0.000 2.357 108 H HA -0.015 4.541 4.556 0.000 0.000 0.301 108 H C 1.759 177.097 175.328 0.018 0.000 1.082 108 H CA 1.904 57.970 56.048 0.029 0.000 1.342 108 H CB -0.026 29.755 29.762 0.033 0.000 1.389 108 H HN 0.172 nan 8.280 nan 0.000 0.511 109 L N -0.934 120.286 121.223 -0.005 0.000 2.179 109 L HA 0.044 4.384 4.340 0.000 0.000 0.208 109 L C 0.932 177.764 176.870 -0.063 0.000 1.096 109 L CA 0.708 55.516 54.840 -0.053 0.000 0.779 109 L CB 0.156 42.234 42.059 0.032 0.000 0.922 109 L HN 0.300 nan 8.230 nan 0.000 0.443 110 M N 0.383 119.960 119.600 -0.039 0.000 2.060 110 M HA 0.225 4.705 4.480 0.000 0.000 0.231 110 M C -2.093 174.187 176.300 -0.034 0.000 0.936 110 M CA -1.482 53.794 55.300 -0.040 0.000 0.981 110 M CB 1.590 34.171 32.600 -0.031 0.000 2.216 110 M HN -0.275 nan 8.290 nan 0.000 0.399 111 P HA -0.216 nan 4.420 nan 0.000 0.218 111 P C 0.641 177.927 177.300 -0.023 0.000 1.148 111 P CA 1.545 64.633 63.100 -0.021 0.000 0.822 111 P CB -0.113 31.575 31.700 -0.021 0.000 0.784 112 E N -0.267 119.914 120.200 -0.032 0.000 2.482 112 E HA -0.070 4.281 4.350 0.000 0.000 0.196 112 E C 0.584 177.157 176.600 -0.046 0.000 1.047 112 E CA -0.014 56.365 56.400 -0.034 0.000 0.869 112 E CB -0.628 29.050 29.700 -0.037 0.000 0.836 112 E HN 0.214 nan 8.360 nan 0.000 0.520 113 L N 2.773 123.965 121.223 -0.051 0.000 2.295 113 L HA 0.240 4.580 4.340 0.000 0.000 0.288 113 L C -0.563 176.261 176.870 -0.077 0.000 1.079 113 L CA -0.446 54.352 54.840 -0.071 0.000 0.830 113 L CB 0.921 42.940 42.059 -0.067 0.000 1.200 113 L HN -0.160 nan 8.230 nan 0.000 0.438 114 E N 2.646 122.792 120.200 -0.090 0.000 2.194 114 E HA 0.287 4.637 4.350 0.000 0.000 0.284 114 E C -0.638 175.876 176.600 -0.143 0.000 1.035 114 E CA 0.118 56.465 56.400 -0.090 0.000 0.836 114 E CB 0.856 30.520 29.700 -0.059 0.000 1.070 114 E HN 0.622 nan 8.360 nan 0.000 0.401 115 S N 2.870 118.470 115.700 -0.166 0.000 2.474 115 S HA 0.317 4.787 4.470 0.000 0.000 0.276 115 S C -0.685 173.696 174.600 -0.364 0.000 1.227 115 S CA -0.630 57.388 58.200 -0.304 0.000 1.050 115 S CB 0.619 63.615 63.200 -0.340 0.000 0.939 115 S HN 0.347 nan 8.310 nan 0.000 0.490 116 V N 5.008 124.673 119.914 -0.415 0.000 2.495 116 V HA 0.516 4.636 4.120 0.000 0.000 0.298 116 V C -0.917 174.930 176.094 -0.413 0.000 1.031 116 V CA -0.672 61.471 62.300 -0.262 0.000 0.871 116 V CB 1.252 33.051 31.823 -0.040 0.000 0.988 116 V HN 0.731 nan 8.190 nan 0.000 0.432 117 F N 4.860 124.852 119.950 0.071 0.000 2.444 117 F HA 0.668 5.195 4.527 0.000 0.000 0.342 117 F C 0.075 175.911 175.800 0.060 0.000 1.121 117 F CA -0.524 57.521 58.000 0.075 0.000 0.997 117 F CB 1.387 40.446 39.000 0.098 0.000 1.130 117 F HN 0.157 nan 8.300 nan 0.000 0.454 118 L N 3.693 125.039 121.223 0.206 0.000 2.322 118 L HA 0.611 4.951 4.340 0.000 0.000 0.269 118 L C -0.530 176.414 176.870 0.122 0.000 1.012 118 L CA -0.965 53.948 54.840 0.121 0.000 0.815 118 L CB 2.233 44.321 42.059 0.048 0.000 1.295 118 L HN 0.607 nan 8.230 nan 0.000 0.438 119 M N 4.190 123.839 119.600 0.083 0.000 2.227 119 M HA 0.457 4.937 4.480 0.000 0.000 0.335 119 M C -2.450 173.890 176.300 0.067 0.000 1.053 119 M CA -1.668 53.671 55.300 0.065 0.000 0.973 119 M CB 2.173 34.794 32.600 0.035 0.000 1.623 119 M HN 0.264 nan 8.290 nan 0.000 0.434 120 P HA 0.109 nan 4.420 nan 0.000 0.274 120 P C -0.642 176.718 177.300 0.101 0.000 1.256 120 P CA -0.297 62.880 63.100 0.129 0.000 0.795 120 P CB 0.796 32.598 31.700 0.171 0.000 1.038 121 S N -0.198 115.589 115.700 0.145 0.000 2.576 121 S HA 0.013 4.483 4.470 0.000 0.000 0.272 121 S C 1.410 175.988 174.600 -0.036 0.000 1.352 121 S CA -0.211 58.010 58.200 0.035 0.000 1.021 121 S CB -0.078 63.121 63.200 -0.001 0.000 0.887 121 S HN 0.307 nan 8.310 nan 0.000 0.542 122 K N 1.570 121.936 120.400 -0.057 0.000 2.152 122 K HA -0.169 4.151 4.320 0.000 0.000 0.206 122 K C 1.890 178.457 176.600 -0.055 0.000 1.048 122 K CA 1.670 57.941 56.287 -0.027 0.000 0.933 122 K CB -0.176 32.328 32.500 0.006 0.000 0.721 122 K HN 0.663 nan 8.250 nan 0.000 0.447 123 E N 0.064 120.093 120.200 -0.284 0.000 2.118 123 E HA -0.180 4.170 4.350 0.000 0.000 0.195 123 E C 0.607 176.919 176.600 -0.480 0.000 0.992 123 E CA 1.382 57.439 56.400 -0.571 0.000 0.804 123 E CB -0.016 28.992 29.700 -1.153 0.000 0.741 123 E HN 0.415 nan 8.360 nan 0.000 0.458 124 W N -0.986 120.399 121.300 0.141 0.000 2.966 124 W HA 0.351 5.011 4.660 0.000 0.000 0.406 124 W C 1.584 178.121 176.519 0.031 0.000 1.027 124 W CA -0.425 56.990 57.345 0.118 0.000 1.930 124 W CB 0.394 29.893 29.460 0.065 0.000 1.144 124 W HN -0.149 nan 8.180 nan 0.000 0.626 125 S N 0.339 116.089 115.700 0.083 0.000 2.515 125 S HA -0.041 4.430 4.470 0.000 0.000 0.231 125 S C 0.650 174.927 174.600 -0.539 0.000 0.987 125 S CA 0.788 58.827 58.200 -0.269 0.000 0.936 125 S CB -0.294 62.598 63.200 -0.514 0.000 0.766 125 S HN 0.265 nan 8.310 nan 0.000 0.528 126 F N 0.831 120.838 119.950 0.096 0.000 2.735 126 F HA 0.453 4.980 4.527 0.000 0.000 0.308 126 F C 0.343 176.154 175.800 0.019 0.000 1.112 126 F CA -0.852 57.179 58.000 0.051 0.000 1.235 126 F CB 0.136 39.160 39.000 0.040 0.000 1.027 126 F HN 0.070 nan 8.300 nan 0.000 0.528 127 I N -1.519 119.137 120.570 0.144 0.000 2.863 127 I HA 0.916 5.086 4.170 0.000 0.000 0.311 127 I C -0.129 175.980 176.117 -0.013 0.000 1.026 127 I CA -0.796 60.516 61.300 0.020 0.000 1.077 127 I CB 2.226 40.218 38.000 -0.012 0.000 1.262 127 I HN -0.055 nan 8.210 nan 0.000 0.461 128 S N 1.476 117.146 115.700 -0.051 0.000 2.588 128 S HA 0.355 4.825 4.470 0.000 0.000 0.269 128 S C 0.134 174.721 174.600 -0.022 0.000 1.157 128 S CA -0.453 57.723 58.200 -0.039 0.000 0.824 128 S CB 1.380 64.570 63.200 -0.016 0.000 1.126 128 S HN 0.657 nan 8.310 nan 0.000 0.464 129 S N 1.280 116.995 115.700 0.026 0.000 2.370 129 S HA -0.121 4.350 4.470 0.000 0.000 0.226 129 S C 2.001 176.631 174.600 0.050 0.000 1.033 129 S CA 1.756 59.999 58.200 0.072 0.000 1.011 129 S CB -0.634 62.643 63.200 0.128 0.000 0.852 129 S HN 0.770 nan 8.310 nan 0.000 0.457 130 S N 1.151 116.867 115.700 0.027 0.000 2.353 130 S HA -0.111 4.359 4.470 0.000 0.000 0.222 130 S C 1.858 176.467 174.600 0.015 0.000 1.035 130 S CA 1.294 59.505 58.200 0.018 0.000 1.025 130 S CB -0.493 62.707 63.200 0.000 0.000 0.902 130 S HN 0.369 nan 8.310 nan 0.000 0.440 131 L N 1.740 122.960 121.223 -0.005 0.000 2.046 131 L HA 0.003 4.344 4.340 0.000 0.000 0.208 131 L C 2.304 179.162 176.870 -0.019 0.000 1.077 131 L CA 1.684 56.512 54.840 -0.020 0.000 0.747 131 L CB -0.916 41.111 42.059 -0.053 0.000 0.896 131 L HN 0.232 nan 8.230 nan 0.000 0.432 132 V N -0.181 119.717 119.914 -0.027 0.000 2.332 132 V HA -0.323 3.797 4.120 0.000 0.000 0.248 132 V C 2.610 178.747 176.094 0.071 0.000 1.055 132 V CA 2.137 64.444 62.300 0.012 0.000 1.038 132 V CB -0.691 31.158 31.823 0.043 0.000 0.651 132 V HN 0.474 nan 8.190 nan 0.000 0.450 133 K N -0.216 120.227 120.400 0.071 0.000 2.057 133 K HA -0.227 4.093 4.320 0.000 0.000 0.206 133 K C 2.251 178.890 176.600 0.066 0.000 1.050 133 K CA 1.702 58.034 56.287 0.075 0.000 0.935 133 K CB -0.208 32.333 32.500 0.068 0.000 0.715 133 K HN 0.573 nan 8.250 nan 0.000 0.439 134 E N 0.957 121.198 120.200 0.069 0.000 2.085 134 E HA -0.190 4.160 4.350 0.000 0.000 0.194 134 E C 1.925 178.634 176.600 0.182 0.000 0.994 134 E CA 1.231 57.699 56.400 0.113 0.000 0.801 134 E CB 0.125 29.878 29.700 0.090 0.000 0.743 134 E HN 0.019 nan 8.360 nan 0.000 0.453 135 V N 1.227 121.216 119.914 0.125 0.000 2.295 135 V HA -0.263 3.857 4.120 0.000 0.000 0.246 135 V C 2.495 178.683 176.094 0.157 0.000 1.049 135 V CA 1.851 64.236 62.300 0.141 0.000 1.024 135 V CB -0.790 31.096 31.823 0.104 0.000 0.648 135 V HN 0.475 nan 8.190 nan 0.000 0.447 136 A N -0.240 122.653 122.820 0.122 0.000 1.933 136 A HA -0.219 4.101 4.320 0.000 0.000 0.218 136 A C 2.325 179.934 177.584 0.042 0.000 1.175 136 A CA 1.594 53.688 52.037 0.094 0.000 0.628 136 A CB -0.521 18.529 19.000 0.083 0.000 0.814 136 A HN 0.503 nan 8.150 nan 0.000 0.444 137 R N -1.132 119.373 120.500 0.009 0.000 2.241 137 R HA -0.070 4.270 4.340 0.000 0.000 0.224 137 R C 0.597 176.744 176.300 -0.254 0.000 1.101 137 R CA 1.074 57.101 56.100 -0.122 0.000 0.995 137 R CB -0.216 29.985 30.300 -0.165 0.000 0.870 137 R HN 0.641 nan 8.270 nan 0.000 0.463 138 H N 0.024 119.108 119.070 0.023 0.000 2.487 138 H HA 0.118 4.674 4.556 0.000 0.000 0.290 138 H C -0.014 175.334 175.328 0.034 0.000 1.081 138 H CA -0.056 56.007 56.048 0.024 0.000 1.116 138 H CB 0.851 30.627 29.762 0.024 0.000 1.560 138 H HN 0.032 nan 8.280 nan 0.000 0.548 139 Q N -0.690 119.167 119.800 0.094 0.000 2.494 139 Q HA -0.138 4.202 4.340 0.000 0.000 0.266 139 Q C 0.738 176.806 176.000 0.114 0.000 1.053 139 Q CA 0.904 56.759 55.803 0.086 0.000 1.029 139 Q CB -1.682 27.095 28.738 0.065 0.000 1.423 139 Q HN 0.631 nan 8.270 nan 0.000 0.516 140 G N -0.023 108.861 108.800 0.139 0.000 2.476 140 G HA2 0.378 4.339 3.960 0.000 0.000 0.269 140 G HA3 0.378 4.339 3.960 0.000 0.000 0.269 140 G C -0.654 174.351 174.900 0.176 0.000 1.195 140 G CA -0.389 44.798 45.100 0.145 0.000 0.843 140 G HN 0.118 nan 8.290 nan 0.000 0.545 141 D N 0.538 121.044 120.400 0.176 0.000 2.346 141 D HA 0.127 4.768 4.640 0.000 0.000 0.260 141 D C 1.140 177.608 176.300 0.280 0.000 1.252 141 D CA -0.297 53.823 54.000 0.201 0.000 0.895 141 D CB 1.180 42.059 40.800 0.132 0.000 1.097 141 D HN 0.208 nan 8.370 nan 0.000 0.489 142 V N 1.379 121.499 119.914 0.343 0.000 3.176 142 V HA 0.114 4.234 4.120 0.000 0.000 0.332 142 V C 1.761 178.064 176.094 0.349 0.000 1.414 142 V CA 0.401 62.990 62.300 0.481 0.000 1.133 142 V CB -0.502 31.590 31.823 0.448 0.000 1.088 142 V HN 0.563 nan 8.190 nan 0.000 0.473 143 T N -1.736 112.871 114.554 0.087 0.000 2.803 143 T HA -0.338 4.012 4.350 0.000 0.000 0.269 143 T C 1.732 176.379 174.700 -0.088 0.000 1.052 143 T CA 2.376 64.346 62.100 -0.217 0.000 1.136 143 T CB -0.841 67.796 68.868 -0.385 0.000 0.864 143 T HN 0.681 nan 8.240 nan 0.000 0.467 144 H N 0.953 119.886 119.070 -0.228 0.000 2.491 144 H HA 0.102 4.658 4.556 0.000 0.000 0.290 144 H C 1.011 176.132 175.328 -0.345 0.000 1.050 144 H CA 0.972 56.798 56.048 -0.369 0.000 1.309 144 H CB -0.530 28.853 29.762 -0.632 0.000 1.392 144 H HN 0.588 nan 8.280 nan 0.000 0.554 145 F N -0.582 119.373 119.950 0.008 0.000 2.695 145 F HA 0.297 4.824 4.527 0.000 0.000 0.303 145 F C -0.058 175.609 175.800 -0.222 0.000 1.091 145 F CA -0.205 57.718 58.000 -0.129 0.000 1.300 145 F CB 0.557 39.589 39.000 0.054 0.000 1.071 145 F HN -0.066 nan 8.300 nan 0.000 0.578 146 L N -0.038 121.192 121.223 0.012 0.000 2.354 146 L HA 0.541 4.881 4.340 0.000 0.000 0.264 146 L C -2.596 174.255 176.870 -0.031 0.000 1.008 146 L CA -2.398 52.446 54.840 0.005 0.000 0.819 146 L CB 1.930 44.065 42.059 0.128 0.000 1.339 146 L HN -0.336 nan 8.230 nan 0.000 0.420 147 P HA 0.026 nan 4.420 nan 0.000 0.269 147 P C 0.396 177.704 177.300 0.013 0.000 1.215 147 P CA -0.158 62.923 63.100 -0.031 0.000 0.780 147 P CB 0.784 32.469 31.700 -0.024 0.000 0.898 148 E N 2.883 123.085 120.200 0.004 0.000 2.048 148 E HA -0.356 3.994 4.350 0.000 0.000 0.202 148 E C 1.527 178.167 176.600 0.067 0.000 1.021 148 E CA 1.923 58.344 56.400 0.035 0.000 0.825 148 E CB -0.330 29.376 29.700 0.009 0.000 0.756 148 E HN 0.488 nan 8.360 nan 0.000 0.454 149 N N 0.415 119.134 118.700 0.031 0.000 2.205 149 N HA -0.157 4.584 4.740 0.000 0.000 0.186 149 N C 1.914 177.434 175.510 0.016 0.000 1.015 149 N CA 1.695 54.759 53.050 0.023 0.000 0.862 149 N CB -0.496 37.992 38.487 0.001 0.000 0.986 149 N HN 0.156 nan 8.380 nan 0.000 0.429 150 V N 1.363 121.282 119.914 0.008 0.000 2.453 150 V HA -0.168 3.952 4.120 0.000 0.000 0.247 150 V C 2.643 178.765 176.094 0.046 0.000 1.048 150 V CA 1.531 63.815 62.300 -0.026 0.000 1.049 150 V CB -1.000 30.800 31.823 -0.038 0.000 0.672 150 V HN 0.493 nan 8.190 nan 0.000 0.457 151 H N 0.604 119.686 119.070 0.020 0.000 2.321 151 H HA -0.166 4.390 4.556 0.000 0.000 0.300 151 H C 2.341 177.709 175.328 0.067 0.000 1.087 151 H CA 2.175 58.257 56.048 0.056 0.000 1.319 151 H CB 0.137 29.930 29.762 0.051 0.000 1.379 151 H HN 0.518 nan 8.280 nan 0.000 0.501 152 Q N 0.286 120.132 119.800 0.077 0.000 2.030 152 Q HA -0.135 4.206 4.340 0.000 0.000 0.204 152 Q C 2.611 178.614 176.000 0.005 0.000 0.986 152 Q CA 1.485 57.306 55.803 0.031 0.000 0.843 152 Q CB -0.200 28.580 28.738 0.071 0.000 0.904 152 Q HN 0.510 nan 8.270 nan 0.000 0.420 153 A N 0.926 123.771 122.820 0.042 0.000 1.908 153 A HA -0.195 4.125 4.320 0.000 0.000 0.218 153 A C 2.073 179.789 177.584 0.221 0.000 1.181 153 A CA 1.390 53.497 52.037 0.116 0.000 0.627 153 A CB -0.634 18.404 19.000 0.064 0.000 0.818 153 A HN 0.346 nan 8.150 nan 0.000 0.445 154 L N -1.031 120.298 121.223 0.177 0.000 2.093 154 L HA -0.107 4.233 4.340 0.000 0.000 0.208 154 L C 2.352 179.234 176.870 0.019 0.000 1.085 154 L CA 1.789 56.762 54.840 0.221 0.000 0.755 154 L CB -0.486 41.662 42.059 0.149 0.000 0.904 154 L HN 0.291 nan 8.230 nan 0.000 0.435 155 M N -0.580 118.951 119.600 -0.115 0.000 2.067 155 M HA -0.140 4.340 4.480 0.000 0.000 0.260 155 M C 2.436 178.709 176.300 -0.045 0.000 1.069 155 M CA 1.882 57.105 55.300 -0.127 0.000 1.117 155 M CB -1.616 30.870 32.600 -0.190 0.000 1.334 155 M HN 0.425 nan 8.290 nan 0.000 0.407 156 A N -0.004 122.807 122.820 -0.014 0.000 1.902 156 A HA -0.211 4.109 4.320 0.000 0.000 0.217 156 A C 2.244 179.822 177.584 -0.011 0.000 1.181 156 A CA 2.123 54.162 52.037 0.002 0.000 0.623 156 A CB -0.590 18.426 19.000 0.026 0.000 0.818 156 A HN 0.380 nan 8.150 nan 0.000 0.443 157 K N -0.381 120.016 120.400 -0.006 0.000 2.063 157 K HA -0.004 4.316 4.320 0.000 0.000 0.208 157 K C 0.667 177.201 176.600 -0.110 0.000 1.048 157 K CA 0.953 57.183 56.287 -0.095 0.000 0.928 157 K CB -0.473 31.887 32.500 -0.235 0.000 0.713 157 K HN 0.506 nan 8.250 nan 0.000 0.442 158 L N -0.363 120.813 121.223 -0.080 0.000 2.448 158 L HA 0.411 4.751 4.340 0.000 0.000 0.258 158 L C 0.659 177.497 176.870 -0.053 0.000 1.104 158 L CA -0.682 54.114 54.840 -0.075 0.000 0.800 158 L CB 0.458 42.480 42.059 -0.062 0.000 1.241 158 L HN 0.335 nan 8.230 nan 0.000 0.472 159 A N 0.000 122.789 122.820 -0.051 0.000 2.254 159 A HA 0.000 4.320 4.320 0.000 0.000 0.244 159 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 159 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486