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 1h1t_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 0.000 176.661 176.600 0.102 0.000 0.988 3 K CA 0.000 56.351 56.287 0.107 0.000 0.838 3 K CB 0.000 32.627 32.500 0.212 0.000 1.064 4 R N 2.167 122.686 120.500 0.030 0.000 2.338 4 R HA 0.848 5.186 4.340 -0.003 0.000 0.317 4 R C -0.728 175.505 176.300 -0.113 0.000 0.968 4 R CA -0.901 55.214 56.100 0.025 0.000 0.849 4 R CB 1.931 32.265 30.300 0.056 0.000 1.128 4 R HN 0.561 nan 8.270 nan 0.000 0.448 5 A N 3.537 126.265 122.820 -0.154 0.000 2.356 5 A HA 0.653 4.971 4.320 -0.003 0.000 0.323 5 A C -0.922 176.587 177.584 -0.125 0.000 1.119 5 A CA -0.788 51.087 52.037 -0.270 0.000 0.790 5 A CB 1.133 19.832 19.000 -0.502 0.000 1.273 5 A HN 0.783 nan 8.150 nan 0.000 0.452 6 I N 0.839 121.351 120.570 -0.095 0.000 2.465 6 I HA 0.528 4.696 4.170 -0.003 0.000 0.291 6 I C -1.784 174.400 176.117 0.112 0.000 1.014 6 I CA -0.756 60.545 61.300 0.001 0.000 1.093 6 I CB 1.556 39.541 38.000 -0.024 0.000 1.267 6 I HN 0.690 nan 8.210 nan 0.000 0.431 7 Y N 10.309 130.626 120.300 0.028 0.000 2.712 7 Y HA 0.600 5.149 4.550 -0.002 0.000 0.328 7 Y C -2.742 173.312 175.900 0.257 0.000 0.995 7 Y CA -3.383 54.787 58.100 0.118 0.000 1.283 7 Y CB 0.551 39.089 38.460 0.129 0.000 1.092 7 Y HN 0.332 nan 8.280 nan 0.000 0.519 8 P HA 0.672 nan 4.420 nan 0.000 0.282 8 P C -0.374 176.937 177.300 0.018 0.000 1.259 8 P CA -0.058 63.171 63.100 0.216 0.000 0.826 8 P CB 2.770 34.596 31.700 0.210 0.000 1.064 9 G N -0.218 108.596 108.800 0.022 0.000 2.328 9 G HA2 0.245 4.203 3.960 -0.003 0.000 0.295 9 G HA3 0.245 4.203 3.960 -0.003 0.000 0.295 9 G C 0.237 174.908 174.900 -0.381 0.000 1.413 9 G CA -0.314 44.459 45.100 -0.546 0.000 0.817 9 G HN 0.288 nan 8.290 nan 0.000 0.546 10 T N 0.169 114.450 114.554 -0.455 0.000 2.978 10 T HA 0.131 4.479 4.350 -0.003 0.000 0.262 10 T C 0.969 175.587 174.700 -0.137 0.000 1.063 10 T CA 1.067 63.035 62.100 -0.221 0.000 1.140 10 T CB -0.426 68.346 68.868 -0.161 0.000 0.886 10 T HN 0.834 nan 8.240 nan 0.000 0.470 11 F N 1.869 121.651 119.950 -0.280 0.000 2.738 11 F HA -0.178 4.347 4.527 -0.003 0.000 0.232 11 F C 0.168 175.863 175.800 -0.174 0.000 1.025 11 F CA -0.039 57.734 58.000 -0.378 0.000 0.895 11 F CB -1.678 37.060 39.000 -0.436 0.000 0.839 11 F HN 0.157 nan 8.300 nan 0.000 0.850 12 D N 1.703 122.123 120.400 0.033 0.000 2.456 12 D HA 0.311 4.949 4.640 -0.003 0.000 0.287 12 D C -2.391 174.006 176.300 0.161 0.000 1.186 12 D CA -1.810 52.254 54.000 0.107 0.000 0.916 12 D CB 1.068 41.927 40.800 0.099 0.000 1.029 12 D HN 0.055 nan 8.370 nan 0.000 0.498 13 P HA 0.339 nan 4.420 nan 0.000 0.286 13 P C -0.081 177.282 177.300 0.105 0.000 1.292 13 P CA -0.907 62.185 63.100 -0.012 0.000 0.842 13 P CB 1.642 33.234 31.700 -0.179 0.000 1.207 14 I N 1.049 121.658 120.570 0.066 0.000 2.556 14 I HA 0.101 4.270 4.170 -0.003 0.000 0.284 14 I C 0.548 176.823 176.117 0.263 0.000 1.114 14 I CA 0.466 61.910 61.300 0.241 0.000 1.418 14 I CB 0.557 38.583 38.000 0.042 0.000 1.394 14 I HN 0.464 nan 8.210 nan 0.000 0.552 15 T N 1.995 116.822 114.554 0.456 0.000 2.919 15 T HA 0.307 4.655 4.350 -0.003 0.000 0.282 15 T C 0.869 175.498 174.700 -0.117 0.000 1.020 15 T CA -0.615 61.522 62.100 0.062 0.000 0.994 15 T CB 1.069 69.896 68.868 -0.068 0.000 1.180 15 T HN 0.679 nan 8.240 nan 0.000 0.566 16 N N -0.295 118.164 118.700 -0.401 0.000 2.289 16 N HA -0.029 4.710 4.740 -0.003 0.000 0.184 16 N C 2.024 177.040 175.510 -0.822 0.000 1.016 16 N CA 0.722 53.309 53.050 -0.772 0.000 0.872 16 N CB -0.288 37.236 38.487 -1.606 0.000 0.973 16 N HN 0.809 nan 8.380 nan 0.000 0.433 17 G N 0.268 108.714 108.800 -0.589 0.000 2.402 17 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 17 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 17 G C 0.967 175.813 174.900 -0.089 0.000 1.162 17 G CA 0.759 45.695 45.100 -0.274 0.000 0.777 17 G HN 0.430 nan 8.290 nan 0.000 0.539 18 H N -0.025 119.105 119.070 0.100 0.000 2.389 18 H HA 0.033 4.587 4.556 -0.003 0.000 0.299 18 H C 2.563 178.037 175.328 0.244 0.000 1.081 18 H CA 0.825 57.065 56.048 0.319 0.000 1.345 18 H CB 0.128 30.141 29.762 0.419 0.000 1.393 18 H HN 0.185 nan 8.280 nan 0.000 0.520 19 I N 1.009 121.689 120.570 0.183 0.000 2.286 19 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 19 I C 2.313 178.490 176.117 0.099 0.000 1.115 19 I CA 1.224 62.591 61.300 0.112 0.000 1.392 19 I CB -0.861 37.160 38.000 0.035 0.000 1.065 19 I HN 0.454 nan 8.210 nan 0.000 0.418 20 D N 1.430 121.872 120.400 0.069 0.000 2.092 20 D HA -0.203 4.436 4.640 -0.003 0.000 0.193 20 D C 2.197 178.556 176.300 0.097 0.000 0.994 20 D CA 1.352 55.431 54.000 0.132 0.000 0.828 20 D CB 0.151 41.100 40.800 0.249 0.000 0.963 20 D HN 0.123 nan 8.370 nan 0.000 0.450 21 I N 1.091 121.713 120.570 0.086 0.000 2.179 21 I HA -0.180 3.988 4.170 -0.003 0.000 0.242 21 I C 2.796 178.825 176.117 -0.147 0.000 1.088 21 I CA 0.560 61.840 61.300 -0.033 0.000 1.357 21 I CB -1.305 36.653 38.000 -0.071 0.000 1.051 21 I HN 0.022 nan 8.210 nan 0.000 0.409 22 V N 0.763 120.635 119.914 -0.070 0.000 2.490 22 V HA -0.255 3.863 4.120 -0.003 0.000 0.250 22 V C 2.481 178.561 176.094 -0.023 0.000 1.061 22 V CA 2.315 64.581 62.300 -0.057 0.000 1.064 22 V CB -0.431 31.478 31.823 0.144 0.000 0.670 22 V HN 0.441 nan 8.190 nan 0.000 0.461 23 T N -0.167 114.394 114.554 0.012 0.000 2.777 23 T HA -0.161 4.187 4.350 -0.003 0.000 0.266 23 T C 1.958 176.662 174.700 0.005 0.000 1.040 23 T CA 1.626 63.736 62.100 0.017 0.000 1.141 23 T CB -0.219 68.685 68.868 0.061 0.000 0.868 23 T HN 0.482 nan 8.240 nan 0.000 0.444 24 R N 0.971 121.472 120.500 0.003 0.000 2.096 24 R HA 0.049 4.387 4.340 -0.003 0.000 0.235 24 R C 2.798 179.086 176.300 -0.020 0.000 1.127 24 R CA 1.216 57.311 56.100 -0.008 0.000 0.968 24 R CB -0.431 29.868 30.300 -0.001 0.000 0.861 24 R HN 0.345 nan 8.270 nan 0.000 0.440 25 A N 0.822 123.635 122.820 -0.011 0.000 1.902 25 A HA -0.187 4.132 4.320 -0.003 0.000 0.217 25 A C 2.257 179.896 177.584 0.091 0.000 1.181 25 A CA 2.074 54.156 52.037 0.075 0.000 0.623 25 A CB -0.980 18.035 19.000 0.026 0.000 0.818 25 A HN 0.513 nan 8.150 nan 0.000 0.443 26 T N -2.348 112.221 114.554 0.025 0.000 2.915 26 T HA -0.143 4.205 4.350 -0.003 0.000 0.269 26 T C 1.648 176.339 174.700 -0.016 0.000 1.071 26 T CA 1.505 63.613 62.100 0.013 0.000 1.132 26 T CB -0.370 68.487 68.868 -0.018 0.000 0.878 26 T HN 0.616 nan 8.240 nan 0.000 0.479 27 Q N -0.450 119.324 119.800 -0.043 0.000 2.432 27 Q HA 0.330 4.668 4.340 -0.003 0.000 0.205 27 Q C 1.994 177.909 176.000 -0.143 0.000 0.945 27 Q CA 0.551 56.314 55.803 -0.067 0.000 0.924 27 Q CB -0.062 28.646 28.738 -0.050 0.000 1.016 27 Q HN 0.561 nan 8.270 nan 0.000 0.503 28 M N -0.778 118.678 119.600 -0.240 0.000 2.653 28 M HA 0.207 4.685 4.480 -0.003 0.000 0.259 28 M C -0.683 175.145 176.300 -0.787 0.000 1.244 28 M CA 0.507 55.469 55.300 -0.563 0.000 1.163 28 M CB 0.955 33.083 32.600 -0.788 0.000 1.309 28 M HN -0.058 nan 8.290 nan 0.000 0.509 29 F N 0.054 119.994 119.950 -0.016 0.000 2.561 29 F HA 0.304 4.829 4.527 -0.003 0.000 0.321 29 F C 0.903 176.707 175.800 0.007 0.000 1.065 29 F CA -1.140 56.857 58.000 -0.006 0.000 0.934 29 F CB 0.853 39.846 39.000 -0.012 0.000 1.215 29 F HN -0.088 nan 8.300 nan 0.000 0.471 30 D N -0.534 119.995 120.400 0.215 0.000 2.104 30 D HA -0.178 4.460 4.640 -0.003 0.000 0.194 30 D C 0.204 176.619 176.300 0.192 0.000 0.994 30 D CA 2.008 56.099 54.000 0.151 0.000 0.830 30 D CB -0.054 40.821 40.800 0.125 0.000 0.959 30 D HN 0.434 nan 8.370 nan 0.000 0.452 31 H N -1.053 118.065 119.070 0.080 0.000 2.771 31 H HA 0.446 5.000 4.556 -0.003 0.000 0.361 31 H C -1.543 173.809 175.328 0.041 0.000 1.108 31 H CA -0.637 55.435 56.048 0.041 0.000 1.201 31 H CB 1.578 31.347 29.762 0.012 0.000 1.681 31 H HN -0.346 nan 8.280 nan 0.000 0.534 32 V N 6.860 126.515 119.914 -0.431 0.000 2.444 32 V HA 0.320 4.439 4.120 -0.003 0.000 0.294 32 V C -0.076 175.812 176.094 -0.344 0.000 1.022 32 V CA -0.636 61.511 62.300 -0.255 0.000 0.850 32 V CB 1.392 33.157 31.823 -0.098 0.000 0.992 32 V HN 0.664 nan 8.190 nan 0.000 0.426 33 I N 5.590 126.061 120.570 -0.166 0.000 2.307 33 I HA 0.354 4.522 4.170 -0.003 0.000 0.289 33 I C -0.133 175.988 176.117 0.007 0.000 1.021 33 I CA -0.220 61.032 61.300 -0.080 0.000 1.224 33 I CB 1.278 39.270 38.000 -0.014 0.000 1.376 33 I HN 0.465 nan 8.210 nan 0.000 0.470 34 L N 7.236 128.440 121.223 -0.031 0.000 2.295 34 L HA 0.576 4.915 4.340 -0.003 0.000 0.288 34 L C 0.240 177.073 176.870 -0.061 0.000 1.079 34 L CA -0.141 54.652 54.840 -0.079 0.000 0.830 34 L CB 0.432 42.348 42.059 -0.238 0.000 1.200 34 L HN 0.724 nan 8.230 nan 0.000 0.438 35 A N 7.190 130.054 122.820 0.073 0.000 2.271 35 A HA 0.607 4.925 4.320 -0.003 0.000 0.317 35 A C -0.466 177.334 177.584 0.360 0.000 1.245 35 A CA -0.553 51.622 52.037 0.231 0.000 0.857 35 A CB 0.384 19.526 19.000 0.235 0.000 1.175 35 A HN 0.718 nan 8.150 nan 0.000 0.512 36 I N 2.846 123.547 120.570 0.218 0.000 2.304 36 I HA 0.400 4.568 4.170 -0.003 0.000 0.291 36 I C 0.823 176.797 176.117 -0.239 0.000 1.018 36 I CA -0.245 61.121 61.300 0.110 0.000 1.260 36 I CB 1.511 39.513 38.000 0.003 0.000 1.390 36 I HN 0.693 nan 8.210 nan 0.000 0.475 37 A N 4.705 127.251 122.820 -0.456 0.000 2.401 37 A HA 0.565 4.883 4.320 -0.003 0.000 0.259 37 A C 1.284 178.557 177.584 -0.518 0.000 1.103 37 A CA 0.136 51.570 52.037 -1.005 0.000 0.789 37 A CB 0.842 19.405 19.000 -0.729 0.000 1.035 37 A HN 0.939 nan 8.150 nan 0.000 0.491 38 A N 1.829 124.344 122.820 -0.508 0.000 1.883 38 A HA 0.093 4.411 4.320 -0.003 0.000 0.217 38 A C 1.410 178.878 177.584 -0.193 0.000 1.186 38 A CA 1.647 53.522 52.037 -0.271 0.000 0.624 38 A CB -0.940 17.926 19.000 -0.224 0.000 0.822 38 A HN 1.838 nan 8.150 nan 0.000 0.444 39 S N -0.704 114.873 115.700 -0.205 0.000 3.559 39 S HA -0.125 4.343 4.470 -0.003 0.000 0.369 39 S C -0.934 173.614 174.600 -0.087 0.000 0.987 39 S CA 0.713 58.834 58.200 -0.131 0.000 1.187 39 S CB -1.329 61.800 63.200 -0.119 0.000 0.914 39 S HN 0.742 nan 8.310 nan 0.000 0.480 40 P HA -0.168 nan 4.420 nan 0.000 0.217 40 P C 1.651 178.925 177.300 -0.044 0.000 1.148 40 P CA 1.768 64.834 63.100 -0.057 0.000 0.828 40 P CB -0.294 31.374 31.700 -0.053 0.000 0.783 41 S N -0.542 115.134 115.700 -0.041 0.000 2.500 41 S HA -0.064 4.404 4.470 -0.003 0.000 0.239 41 S C 1.641 176.223 174.600 -0.029 0.000 0.989 41 S CA 0.705 58.887 58.200 -0.030 0.000 0.951 41 S CB -0.826 62.361 63.200 -0.023 0.000 0.759 41 S HN 0.243 nan 8.310 nan 0.000 0.523 42 K N 0.531 120.910 120.400 -0.036 0.000 2.358 42 K HA 0.203 4.521 4.320 -0.003 0.000 0.197 42 K C -0.348 176.233 176.600 -0.031 0.000 1.025 42 K CA -0.303 55.964 56.287 -0.033 0.000 1.104 42 K CB 0.212 32.688 32.500 -0.038 0.000 0.855 42 K HN 0.017 nan 8.250 nan 0.000 0.531 43 K N 1.062 121.443 120.400 -0.033 0.000 3.730 43 K HA -0.126 4.193 4.320 -0.003 0.000 0.276 43 K C -2.732 173.849 176.600 -0.032 0.000 0.904 43 K CA 0.346 56.613 56.287 -0.034 0.000 0.741 43 K CB -1.937 30.543 32.500 -0.033 0.000 1.542 43 K HN 0.244 nan 8.250 nan 0.000 0.446 44 P HA 0.017 nan 4.420 nan 0.000 0.266 44 P C 1.406 178.693 177.300 -0.021 0.000 1.193 44 P CA -0.085 63.014 63.100 -0.001 0.000 0.770 44 P CB 0.519 32.228 31.700 0.015 0.000 0.836 45 M N 2.008 121.596 119.600 -0.020 0.000 2.132 45 M HA -0.008 4.470 4.480 -0.003 0.000 0.263 45 M C -0.243 175.869 176.300 -0.313 0.000 1.065 45 M CA 1.732 56.920 55.300 -0.186 0.000 1.122 45 M CB 0.016 32.476 32.600 -0.235 0.000 1.365 45 M HN 0.132 nan 8.290 nan 0.000 0.411 46 F N 0.863 120.799 119.950 -0.024 0.000 2.425 46 F HA 0.306 4.832 4.527 -0.002 0.000 0.331 46 F C 0.976 176.756 175.800 -0.032 0.000 1.085 46 F CA -0.971 57.014 58.000 -0.025 0.000 1.028 46 F CB 1.005 39.994 39.000 -0.018 0.000 1.177 46 F HN 0.063 nan 8.300 nan 0.000 0.487 47 T N 0.044 114.682 114.554 0.141 0.000 2.802 47 T HA 0.078 4.426 4.350 -0.003 0.000 0.305 47 T C 1.048 175.782 174.700 0.056 0.000 1.053 47 T CA -0.674 61.462 62.100 0.061 0.000 1.058 47 T CB 0.716 69.605 68.868 0.035 0.000 0.988 47 T HN 0.606 nan 8.240 nan 0.000 0.539 48 L N 1.003 122.229 121.223 0.004 0.000 2.079 48 L HA -0.016 4.322 4.340 -0.003 0.000 0.210 48 L C 2.407 179.268 176.870 -0.015 0.000 1.081 48 L CA 1.883 56.708 54.840 -0.024 0.000 0.752 48 L CB -1.216 40.805 42.059 -0.063 0.000 0.896 48 L HN 0.810 nan 8.230 nan 0.000 0.433 49 E N -0.056 120.142 120.200 -0.003 0.000 2.077 49 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 49 E C 2.090 178.694 176.600 0.005 0.000 0.989 49 E CA 1.716 58.116 56.400 -0.001 0.000 0.800 49 E CB -0.305 29.398 29.700 0.005 0.000 0.746 49 E HN 0.612 nan 8.360 nan 0.000 0.452 50 E N 0.455 120.677 120.200 0.037 0.000 2.072 50 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 50 E C 2.188 178.769 176.600 -0.032 0.000 0.985 50 E CA 0.754 57.184 56.400 0.050 0.000 0.801 50 E CB -0.110 29.704 29.700 0.189 0.000 0.750 50 E HN 0.149 nan 8.360 nan 0.000 0.452 51 R N 0.469 120.952 120.500 -0.029 0.000 2.096 51 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 51 R C 2.433 178.666 176.300 -0.113 0.000 1.127 51 R CA 1.015 57.054 56.100 -0.102 0.000 0.968 51 R CB -0.317 29.959 30.300 -0.040 0.000 0.861 51 R HN 0.049 nan 8.270 nan 0.000 0.440 52 V N 0.932 120.800 119.914 -0.078 0.000 2.307 52 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 52 V C 2.440 178.486 176.094 -0.080 0.000 1.045 52 V CA 1.979 64.230 62.300 -0.082 0.000 1.024 52 V CB -0.674 31.120 31.823 -0.048 0.000 0.651 52 V HN 0.414 nan 8.190 nan 0.000 0.449 53 A N -0.218 122.566 122.820 -0.060 0.000 1.883 53 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 53 A C 2.215 179.757 177.584 -0.071 0.000 1.186 53 A CA 1.892 53.898 52.037 -0.050 0.000 0.624 53 A CB -0.579 18.404 19.000 -0.030 0.000 0.822 53 A HN 0.497 nan 8.150 nan 0.000 0.444 54 L N -0.886 120.273 121.223 -0.107 0.000 2.017 54 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 54 L C 3.116 179.914 176.870 -0.120 0.000 1.073 54 L CA 1.210 55.970 54.840 -0.133 0.000 0.745 54 L CB -0.621 41.297 42.059 -0.235 0.000 0.894 54 L HN 0.456 nan 8.230 nan 0.000 0.432 55 A N -0.677 122.054 122.820 -0.148 0.000 1.930 55 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 55 A C 2.216 179.727 177.584 -0.122 0.000 1.175 55 A CA 1.412 53.347 52.037 -0.171 0.000 0.627 55 A CB -0.431 18.402 19.000 -0.278 0.000 0.815 55 A HN 0.448 nan 8.150 nan 0.000 0.443 56 Q N -1.250 118.492 119.800 -0.096 0.000 2.030 56 Q HA -0.283 4.055 4.340 -0.003 0.000 0.204 56 Q C 2.391 178.369 176.000 -0.037 0.000 0.986 56 Q CA 1.963 57.728 55.803 -0.064 0.000 0.843 56 Q CB -0.197 28.514 28.738 -0.046 0.000 0.904 56 Q HN 0.741 nan 8.270 nan 0.000 0.420 57 Q N 0.418 120.201 119.800 -0.029 0.000 2.084 57 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 57 Q C 1.788 177.802 176.000 0.024 0.000 0.978 57 Q CA 1.861 57.662 55.803 -0.003 0.000 0.844 57 Q CB -0.435 28.298 28.738 -0.010 0.000 0.898 57 Q HN 0.370 nan 8.270 nan 0.000 0.426 58 A N -0.585 122.238 122.820 0.005 0.000 2.070 58 A HA -0.106 4.212 4.320 -0.003 0.000 0.220 58 A C 1.873 179.528 177.584 0.118 0.000 1.159 58 A CA 1.836 53.898 52.037 0.041 0.000 0.656 58 A CB -0.654 18.344 19.000 -0.004 0.000 0.800 58 A HN 0.565 nan 8.150 nan 0.000 0.453 59 T N -4.556 110.015 114.554 0.028 0.000 3.129 59 T HA 0.567 4.916 4.350 -0.003 0.000 0.267 59 T C 1.390 176.025 174.700 -0.109 0.000 1.018 59 T CA 0.676 62.728 62.100 -0.080 0.000 0.903 59 T CB 0.350 69.142 68.868 -0.126 0.000 1.067 59 T HN 0.424 nan 8.240 nan 0.000 0.549 60 A N 2.943 125.784 122.820 0.035 0.000 1.978 60 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 60 A C 2.233 179.840 177.584 0.037 0.000 1.170 60 A CA 1.747 53.804 52.037 0.033 0.000 0.636 60 A CB -1.013 18.024 19.000 0.062 0.000 0.810 60 A HN 0.889 nan 8.150 nan 0.000 0.448 61 H N -0.954 118.114 119.070 -0.004 0.000 2.546 61 H HA 0.169 4.724 4.556 -0.003 0.000 0.277 61 H C 0.268 175.598 175.328 0.004 0.000 1.004 61 H CA 0.299 56.348 56.048 0.002 0.000 1.231 61 H CB -0.681 29.083 29.762 0.003 0.000 1.382 61 H HN 0.380 nan 8.280 nan 0.000 0.580 62 L N 2.172 123.108 121.223 -0.478 0.000 2.282 62 L HA 0.265 4.603 4.340 -0.003 0.000 0.287 62 L C 1.647 178.433 176.870 -0.139 0.000 1.075 62 L CA -0.232 54.417 54.840 -0.319 0.000 0.839 62 L CB 1.477 43.306 42.059 -0.382 0.000 1.219 62 L HN 0.232 nan 8.230 nan 0.000 0.434 63 G N 3.123 111.884 108.800 -0.065 0.000 2.469 63 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.219 63 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.219 63 G C 0.891 175.794 174.900 0.006 0.000 1.150 63 G CA 0.856 45.946 45.100 -0.017 0.000 0.763 63 G HN 0.884 nan 8.290 nan 0.000 0.561 64 N N -0.706 117.993 118.700 -0.001 0.000 2.327 64 N HA 0.285 5.023 4.740 -0.003 0.000 0.231 64 N C -0.616 174.815 175.510 -0.130 0.000 1.130 64 N CA -0.462 52.610 53.050 0.037 0.000 0.845 64 N CB 0.718 39.248 38.487 0.072 0.000 1.073 64 N HN 0.088 nan 8.380 nan 0.000 0.496 65 V N 0.736 120.570 119.914 -0.133 0.000 2.459 65 V HA 0.283 4.401 4.120 -0.003 0.000 0.295 65 V C -0.297 175.709 176.094 -0.146 0.000 1.029 65 V CA -0.754 61.428 62.300 -0.198 0.000 0.874 65 V CB 1.641 33.377 31.823 -0.146 0.000 0.985 65 V HN 0.325 nan 8.190 nan 0.000 0.438 66 E N 3.634 123.725 120.200 -0.183 0.000 2.191 66 E HA 0.578 4.926 4.350 -0.003 0.000 0.263 66 E C -1.721 174.850 176.600 -0.048 0.000 0.881 66 E CA -0.523 55.851 56.400 -0.044 0.000 0.757 66 E CB 2.129 31.883 29.700 0.091 0.000 1.147 66 E HN 0.463 nan 8.360 nan 0.000 0.414 67 V N 5.280 125.170 119.914 -0.040 0.000 2.407 67 V HA 0.409 4.528 4.120 -0.003 0.000 0.278 67 V C -0.014 176.082 176.094 0.004 0.000 1.037 67 V CA -0.483 61.783 62.300 -0.057 0.000 0.900 67 V CB 1.041 32.804 31.823 -0.100 0.000 0.983 67 V HN 0.540 nan 8.190 nan 0.000 0.459 68 V N 2.245 122.188 119.914 0.049 0.000 3.049 68 V HA 1.037 5.155 4.120 -0.003 0.000 0.309 68 V C 0.055 176.216 176.094 0.112 0.000 1.148 68 V CA -0.428 61.946 62.300 0.123 0.000 0.990 68 V CB 1.793 33.778 31.823 0.271 0.000 1.039 68 V HN 0.873 nan 8.190 nan 0.000 0.430 69 G N 2.136 110.977 108.800 0.069 0.000 2.434 69 G HA2 0.865 4.823 3.960 -0.003 0.000 0.330 69 G HA3 0.865 4.823 3.960 -0.003 0.000 0.330 69 G C -1.219 173.640 174.900 -0.068 0.000 1.155 69 G CA -0.590 44.504 45.100 -0.010 0.000 0.917 69 G HN 1.745 nan 8.290 nan 0.000 0.493 70 F N -0.918 118.778 119.950 -0.425 0.000 2.654 70 F HA 0.632 5.158 4.527 -0.002 0.000 0.308 70 F C 0.291 175.902 175.800 -0.315 0.000 1.108 70 F CA -0.886 56.770 58.000 -0.573 0.000 0.957 70 F CB 1.712 39.841 39.000 -1.451 0.000 1.309 70 F HN 0.467 nan 8.300 nan 0.000 0.446 71 S N -1.292 114.295 115.700 -0.187 0.000 2.666 71 S HA 0.243 4.711 4.470 -0.003 0.000 0.239 71 S C -0.346 174.239 174.600 -0.024 0.000 1.031 71 S CA 0.062 58.149 58.200 -0.190 0.000 1.015 71 S CB -0.717 62.416 63.200 -0.111 0.000 0.981 71 S HN 0.763 nan 8.310 nan 0.000 0.547 72 D N 1.649 122.136 120.400 0.145 0.000 2.507 72 D HA 0.421 5.059 4.640 -0.003 0.000 0.280 72 D C -0.043 176.407 176.300 0.250 0.000 1.219 72 D CA -0.967 53.139 54.000 0.177 0.000 1.085 72 D CB -0.234 40.679 40.800 0.188 0.000 1.134 72 D HN 0.123 nan 8.370 nan 0.000 0.583 73 L N 0.765 122.100 121.223 0.187 0.000 2.513 73 L HA 0.026 4.364 4.340 -0.003 0.000 0.272 73 L C 1.353 178.347 176.870 0.208 0.000 1.187 73 L CA -0.046 54.897 54.840 0.172 0.000 0.895 73 L CB 0.464 42.590 42.059 0.111 0.000 1.147 73 L HN 0.441 nan 8.230 nan 0.000 0.483 74 M N 4.382 124.126 119.600 0.240 0.000 2.106 74 M HA -0.215 4.263 4.480 -0.003 0.000 0.259 74 M C 1.755 178.068 176.300 0.021 0.000 1.068 74 M CA 2.359 57.722 55.300 0.105 0.000 1.100 74 M CB -0.794 31.909 32.600 0.172 0.000 1.351 74 M HN 0.887 nan 8.290 nan 0.000 0.404 75 A N 0.623 123.472 122.820 0.047 0.000 1.933 75 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 75 A C 1.795 179.386 177.584 0.013 0.000 1.175 75 A CA 1.971 54.017 52.037 0.016 0.000 0.628 75 A CB -0.830 18.183 19.000 0.021 0.000 0.814 75 A HN 0.624 nan 8.150 nan 0.000 0.444 76 N N -1.074 117.654 118.700 0.047 0.000 2.142 76 N HA -0.106 4.632 4.740 -0.003 0.000 0.186 76 N C 1.424 176.959 175.510 0.042 0.000 1.023 76 N CA 1.329 54.406 53.050 0.046 0.000 0.852 76 N CB -0.604 37.927 38.487 0.074 0.000 0.998 76 N HN 0.502 nan 8.380 nan 0.000 0.424 77 F N 1.909 121.791 119.950 -0.113 0.000 2.134 77 F HA -0.103 4.422 4.527 -0.002 0.000 0.299 77 F C 2.196 177.877 175.800 -0.198 0.000 1.097 77 F CA 1.205 59.089 58.000 -0.195 0.000 1.264 77 F CB -0.428 38.300 39.000 -0.452 0.000 1.001 77 F HN 0.031 nan 8.300 nan 0.000 0.479 78 A N 0.437 123.171 122.820 -0.143 0.000 1.877 78 A HA -0.223 4.096 4.320 -0.003 0.000 0.216 78 A C 2.409 179.897 177.584 -0.158 0.000 1.186 78 A CA 1.778 53.708 52.037 -0.178 0.000 0.620 78 A CB -0.906 18.036 19.000 -0.096 0.000 0.822 78 A HN 0.447 nan 8.150 nan 0.000 0.443 79 R N 0.119 120.562 120.500 -0.095 0.000 2.081 79 R HA -0.142 4.197 4.340 -0.003 0.000 0.235 79 R C 1.705 177.993 176.300 -0.020 0.000 1.131 79 R CA 1.890 57.960 56.100 -0.049 0.000 0.960 79 R CB -0.464 29.817 30.300 -0.032 0.000 0.856 79 R HN 0.739 nan 8.270 nan 0.000 0.436 80 N N -0.406 118.232 118.700 -0.104 0.000 2.459 80 N HA -0.099 4.639 4.740 -0.003 0.000 0.181 80 N C 1.017 176.344 175.510 -0.305 0.000 1.046 80 N CA 0.334 53.307 53.050 -0.128 0.000 0.904 80 N CB 0.175 38.568 38.487 -0.156 0.000 0.964 80 N HN 0.253 nan 8.380 nan 0.000 0.444 81 Q N 0.064 119.620 119.800 -0.407 0.000 2.319 81 Q HA 0.054 4.393 4.340 -0.003 0.000 0.202 81 Q C -0.515 175.317 176.000 -0.281 0.000 0.896 81 Q CA 0.129 55.637 55.803 -0.492 0.000 0.942 81 Q CB -0.022 28.387 28.738 -0.549 0.000 1.083 81 Q HN 0.519 nan 8.270 nan 0.000 0.510 82 H N -1.438 117.529 119.070 -0.170 0.000 2.862 82 H HA -0.164 4.391 4.556 -0.003 0.000 0.290 82 H C 0.042 175.306 175.328 -0.106 0.000 1.211 82 H CA -0.082 55.896 56.048 -0.118 0.000 1.140 82 H CB -1.414 28.289 29.762 -0.097 0.000 1.341 82 H HN 0.285 nan 8.280 nan 0.000 0.392 83 A N 1.013 123.819 122.820 -0.022 0.000 2.316 83 A HA 0.496 4.815 4.320 -0.003 0.000 0.284 83 A C 1.361 178.899 177.584 -0.077 0.000 1.115 83 A CA 0.312 52.310 52.037 -0.065 0.000 0.812 83 A CB 0.556 19.494 19.000 -0.103 0.000 1.064 83 A HN 0.483 nan 8.150 nan 0.000 0.489 84 T N -1.603 112.889 114.554 -0.104 0.000 3.058 84 T HA 0.398 4.746 4.350 -0.003 0.000 0.278 84 T C -0.100 174.508 174.700 -0.154 0.000 0.974 84 T CA 0.108 62.146 62.100 -0.103 0.000 0.893 84 T CB -0.264 68.560 68.868 -0.073 0.000 1.138 84 T HN 0.411 nan 8.240 nan 0.000 0.529 85 V N 2.223 121.996 119.914 -0.235 0.000 2.588 85 V HA 0.688 4.806 4.120 -0.003 0.000 0.304 85 V C -1.336 174.595 176.094 -0.273 0.000 1.042 85 V CA -1.097 61.003 62.300 -0.334 0.000 0.877 85 V CB 2.114 33.505 31.823 -0.719 0.000 0.996 85 V HN 0.415 nan 8.190 nan 0.000 0.425 86 L N 6.489 127.580 121.223 -0.221 0.000 2.316 86 L HA 0.615 4.953 4.340 -0.003 0.000 0.280 86 L C -0.619 176.144 176.870 -0.179 0.000 1.006 86 L CA -0.014 54.732 54.840 -0.157 0.000 0.836 86 L CB 0.996 42.977 42.059 -0.130 0.000 1.221 86 L HN 0.418 nan 8.230 nan 0.000 0.418 87 I N 5.461 125.977 120.570 -0.091 0.000 2.395 87 I HA 0.459 4.628 4.170 -0.003 0.000 0.289 87 I C 0.200 176.340 176.117 0.038 0.000 1.023 87 I CA -0.246 61.007 61.300 -0.078 0.000 1.350 87 I CB 0.763 38.706 38.000 -0.096 0.000 1.409 87 I HN 0.585 nan 8.210 nan 0.000 0.507 88 R N 3.778 124.235 120.500 -0.071 0.000 2.673 88 R HA 0.589 4.927 4.340 -0.003 0.000 0.281 88 R C -0.278 176.142 176.300 0.200 0.000 0.991 88 R CA -0.792 55.374 56.100 0.110 0.000 0.896 88 R CB 2.228 32.532 30.300 0.007 0.000 1.201 88 R HN 0.790 nan 8.270 nan 0.000 0.457 89 G N 1.930 110.907 108.800 0.296 0.000 2.367 89 G HA2 0.598 4.556 3.960 -0.003 0.000 0.314 89 G HA3 0.598 4.556 3.960 -0.003 0.000 0.314 89 G C -0.657 174.404 174.900 0.268 0.000 1.130 89 G CA -0.531 44.714 45.100 0.242 0.000 0.864 89 G HN 0.302 nan 8.290 nan 0.000 0.486 90 L N 2.528 123.878 121.223 0.211 0.000 2.342 90 L HA 0.452 4.790 4.340 -0.003 0.000 0.276 90 L C 0.694 177.599 176.870 0.058 0.000 0.997 90 L CA -0.713 54.218 54.840 0.152 0.000 0.838 90 L CB 1.806 43.934 42.059 0.116 0.000 1.224 90 L HN 0.517 nan 8.230 nan 0.000 0.416 91 R N 1.439 121.957 120.500 0.030 0.000 2.571 91 R HA 0.422 4.761 4.340 -0.003 0.000 0.259 91 R C 0.924 177.157 176.300 -0.113 0.000 1.226 91 R CA -0.248 55.818 56.100 -0.057 0.000 1.157 91 R CB 0.531 30.794 30.300 -0.062 0.000 1.220 91 R HN 0.722 nan 8.270 nan 0.000 0.605 92 A N 0.745 123.411 122.820 -0.257 0.000 2.223 92 A HA 0.113 4.431 4.320 -0.003 0.000 0.222 92 A C 0.377 177.898 177.584 -0.104 0.000 1.317 92 A CA -0.018 51.864 52.037 -0.259 0.000 0.985 92 A CB -1.065 17.570 19.000 -0.609 0.000 0.858 92 A HN 0.351 nan 8.150 nan 0.000 0.496 93 V N -5.257 114.628 119.914 -0.048 0.000 2.919 93 V HA 0.813 4.931 4.120 -0.003 0.000 0.316 93 V C 0.581 176.702 176.094 0.045 0.000 1.077 93 V CA -0.479 61.832 62.300 0.018 0.000 0.977 93 V CB 1.379 33.219 31.823 0.028 0.000 1.039 93 V HN 0.428 nan 8.190 nan 0.000 0.441 94 A N 0.282 123.141 122.820 0.065 0.000 2.543 94 A HA 0.158 4.476 4.320 -0.003 0.000 0.258 94 A C 1.171 178.830 177.584 0.124 0.000 1.391 94 A CA 0.303 52.400 52.037 0.100 0.000 1.066 94 A CB -1.120 17.932 19.000 0.086 0.000 0.972 94 A HN 0.923 nan 8.150 nan 0.000 0.560 95 D N -0.723 119.751 120.400 0.122 0.000 2.348 95 D HA -0.124 4.514 4.640 -0.003 0.000 0.216 95 D C 1.286 177.705 176.300 0.198 0.000 0.970 95 D CA 0.441 54.523 54.000 0.138 0.000 0.889 95 D CB -0.109 40.761 40.800 0.118 0.000 0.912 95 D HN 0.524 nan 8.370 nan 0.000 0.524 96 F N 2.317 122.272 119.950 0.009 0.000 2.141 96 F HA -0.253 4.273 4.527 -0.003 0.000 0.300 96 F C 1.934 177.717 175.800 -0.030 0.000 1.079 96 F CA 1.417 59.377 58.000 -0.066 0.000 1.264 96 F CB -0.008 38.929 39.000 -0.105 0.000 1.011 96 F HN -0.075 nan 8.300 nan 0.000 0.487 97 E N -0.522 119.601 120.200 -0.129 0.000 2.031 97 E HA -0.305 4.044 4.350 -0.003 0.000 0.193 97 E C 2.169 178.703 176.600 -0.109 0.000 0.994 97 E CA 1.902 58.182 56.400 -0.201 0.000 0.800 97 E CB -1.362 28.317 29.700 -0.035 0.000 0.752 97 E HN 0.678 nan 8.360 nan 0.000 0.447 98 Y N 2.304 122.555 120.300 -0.082 0.000 2.224 98 Y HA -0.172 4.376 4.550 -0.003 0.000 0.289 98 Y C 2.084 177.977 175.900 -0.012 0.000 1.146 98 Y CA 1.576 59.658 58.100 -0.031 0.000 1.182 98 Y CB 0.127 38.590 38.460 0.005 0.000 0.983 98 Y HN -0.065 nan 8.280 nan 0.000 0.524 99 E N 0.242 120.434 120.200 -0.013 0.000 2.110 99 E HA -0.215 4.134 4.350 -0.003 0.000 0.193 99 E C 2.183 178.740 176.600 -0.072 0.000 0.988 99 E CA 1.600 58.004 56.400 0.007 0.000 0.804 99 E CB -0.376 29.436 29.700 0.186 0.000 0.745 99 E HN 0.651 nan 8.360 nan 0.000 0.458 100 M N 0.400 119.857 119.600 -0.238 0.000 2.175 100 M HA -0.165 4.314 4.480 -0.003 0.000 0.264 100 M C 2.293 178.574 176.300 -0.031 0.000 1.063 100 M CA 1.339 56.531 55.300 -0.181 0.000 1.119 100 M CB -0.252 32.154 32.600 -0.323 0.000 1.377 100 M HN 0.065 nan 8.290 nan 0.000 0.415 101 Q N 0.158 119.892 119.800 -0.111 0.000 2.050 101 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 101 Q C 2.087 178.025 176.000 -0.103 0.000 0.980 101 Q CA 1.210 56.964 55.803 -0.083 0.000 0.840 101 Q CB -0.197 28.460 28.738 -0.136 0.000 0.898 101 Q HN 0.333 nan 8.270 nan 0.000 0.424 102 L N 0.503 121.579 121.223 -0.244 0.000 2.017 102 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 102 L C 2.316 179.145 176.870 -0.069 0.000 1.073 102 L CA 1.957 56.681 54.840 -0.193 0.000 0.745 102 L CB -0.921 40.959 42.059 -0.299 0.000 0.894 102 L HN 0.173 nan 8.230 nan 0.000 0.432 103 A N -1.438 121.355 122.820 -0.045 0.000 1.883 103 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 103 A C 2.161 179.685 177.584 -0.101 0.000 1.186 103 A CA 2.046 54.051 52.037 -0.052 0.000 0.624 103 A CB -0.982 18.025 19.000 0.011 0.000 0.822 103 A HN 0.593 nan 8.150 nan 0.000 0.444 104 H N -2.383 116.694 119.070 0.012 0.000 2.457 104 H HA -0.036 4.519 4.556 -0.003 0.000 0.294 104 H C 1.977 177.326 175.328 0.033 0.000 1.064 104 H CA 1.644 57.703 56.048 0.018 0.000 1.330 104 H CB -0.039 29.718 29.762 -0.008 0.000 1.395 104 H HN 0.518 nan 8.280 nan 0.000 0.541 105 M N 0.538 120.206 119.600 0.113 0.000 2.123 105 M HA -0.111 4.368 4.480 -0.003 0.000 0.263 105 M C 1.508 177.874 176.300 0.110 0.000 1.069 105 M CA 1.464 56.823 55.300 0.098 0.000 1.133 105 M CB -0.104 32.522 32.600 0.042 0.000 1.356 105 M HN 0.098 nan 8.290 nan 0.000 0.415 106 N N 0.120 118.854 118.700 0.056 0.000 2.223 106 N HA -0.182 4.556 4.740 -0.003 0.000 0.185 106 N C 1.900 177.431 175.510 0.034 0.000 1.016 106 N CA 1.316 54.387 53.050 0.035 0.000 0.863 106 N CB -0.507 37.982 38.487 0.003 0.000 0.983 106 N HN 0.491 nan 8.380 nan 0.000 0.429 107 R N 0.022 120.548 120.500 0.044 0.000 2.092 107 R HA -0.133 4.205 4.340 -0.003 0.000 0.231 107 R C 2.125 178.468 176.300 0.072 0.000 1.119 107 R CA 1.219 57.345 56.100 0.042 0.000 0.970 107 R CB -0.213 30.116 30.300 0.048 0.000 0.864 107 R HN 0.295 nan 8.270 nan 0.000 0.440 108 H N 0.169 119.261 119.070 0.036 0.000 2.389 108 H HA -0.027 4.527 4.556 -0.003 0.000 0.299 108 H C 1.768 177.108 175.328 0.019 0.000 1.081 108 H CA 1.871 57.938 56.048 0.032 0.000 1.345 108 H CB -0.041 29.741 29.762 0.034 0.000 1.393 108 H HN 0.178 nan 8.280 nan 0.000 0.520 109 L N -0.894 120.317 121.223 -0.020 0.000 2.156 109 L HA 0.024 4.363 4.340 -0.003 0.000 0.208 109 L C 0.964 177.788 176.870 -0.076 0.000 1.095 109 L CA 0.810 55.614 54.840 -0.060 0.000 0.770 109 L CB 0.142 42.220 42.059 0.031 0.000 0.914 109 L HN 0.321 nan 8.230 nan 0.000 0.439 110 M N 0.210 119.779 119.600 -0.051 0.000 2.167 110 M HA 0.218 4.696 4.480 -0.003 0.000 0.218 110 M C -2.122 174.154 176.300 -0.040 0.000 0.968 110 M CA -1.397 53.874 55.300 -0.049 0.000 1.004 110 M CB 1.579 34.156 32.600 -0.038 0.000 2.485 110 M HN -0.276 nan 8.290 nan 0.000 0.404 111 P HA -0.207 nan 4.420 nan 0.000 0.219 111 P C 0.577 177.862 177.300 -0.024 0.000 1.146 111 P CA 1.494 64.579 63.100 -0.024 0.000 0.808 111 P CB -0.092 31.594 31.700 -0.024 0.000 0.779 112 E N -0.391 119.789 120.200 -0.034 0.000 2.481 112 E HA -0.041 4.308 4.350 -0.003 0.000 0.195 112 E C 0.534 177.106 176.600 -0.046 0.000 1.047 112 E CA -0.119 56.260 56.400 -0.036 0.000 0.867 112 E CB -0.528 29.148 29.700 -0.039 0.000 0.858 112 E HN 0.204 nan 8.360 nan 0.000 0.513 113 L N 2.831 124.023 121.223 -0.051 0.000 2.312 113 L HA 0.245 4.583 4.340 -0.003 0.000 0.287 113 L C -0.573 176.253 176.870 -0.072 0.000 1.091 113 L CA -0.469 54.331 54.840 -0.068 0.000 0.846 113 L CB 0.907 42.928 42.059 -0.064 0.000 1.219 113 L HN -0.155 nan 8.230 nan 0.000 0.439 114 E N 2.700 122.850 120.200 -0.084 0.000 2.152 114 E HA 0.272 4.620 4.350 -0.003 0.000 0.285 114 E C -0.517 176.009 176.600 -0.124 0.000 1.043 114 E CA 0.150 56.503 56.400 -0.079 0.000 0.839 114 E CB 0.769 30.437 29.700 -0.053 0.000 1.069 114 E HN 0.638 nan 8.360 nan 0.000 0.399 115 S N 2.674 118.293 115.700 -0.136 0.000 2.548 115 S HA 0.379 4.847 4.470 -0.003 0.000 0.277 115 S C -0.682 173.744 174.600 -0.289 0.000 1.315 115 S CA -0.571 57.473 58.200 -0.260 0.000 1.050 115 S CB 0.441 63.473 63.200 -0.281 0.000 0.918 115 S HN 0.439 nan 8.310 nan 0.000 0.497 116 V N 1.387 121.057 119.914 -0.405 0.000 2.638 116 V HA 0.715 4.833 4.120 -0.003 0.000 0.306 116 V C -1.270 174.583 176.094 -0.403 0.000 1.052 116 V CA -1.029 61.129 62.300 -0.237 0.000 0.885 116 V CB 1.104 32.911 31.823 -0.027 0.000 0.999 116 V HN 0.629 nan 8.190 nan 0.000 0.424 117 F N 4.297 124.290 119.950 0.072 0.000 2.427 117 F HA 0.771 5.296 4.527 -0.003 0.000 0.346 117 F C 0.087 175.917 175.800 0.050 0.000 1.120 117 F CA -0.655 57.388 58.000 0.071 0.000 1.033 117 F CB 1.753 40.805 39.000 0.087 0.000 1.126 117 F HN 0.360 nan 8.300 nan 0.000 0.462 118 L N 3.877 125.209 121.223 0.181 0.000 2.330 118 L HA 0.599 4.937 4.340 -0.003 0.000 0.271 118 L C -0.488 176.445 176.870 0.106 0.000 1.013 118 L CA -0.923 53.980 54.840 0.105 0.000 0.816 118 L CB 2.190 44.271 42.059 0.037 0.000 1.287 118 L HN 0.628 nan 8.230 nan 0.000 0.435 119 M N 4.627 124.268 119.600 0.069 0.000 2.227 119 M HA 0.455 4.933 4.480 -0.003 0.000 0.335 119 M C -2.426 173.905 176.300 0.052 0.000 1.053 119 M CA -1.664 53.666 55.300 0.050 0.000 0.973 119 M CB 2.169 34.782 32.600 0.021 0.000 1.623 119 M HN 0.271 nan 8.290 nan 0.000 0.434 120 P HA 0.174 nan 4.420 nan 0.000 0.274 120 P C -0.780 176.567 177.300 0.078 0.000 1.256 120 P CA -0.301 62.863 63.100 0.106 0.000 0.795 120 P CB 0.541 32.329 31.700 0.147 0.000 1.038 121 S N -0.026 115.741 115.700 0.111 0.000 2.589 121 S HA 0.082 4.550 4.470 -0.003 0.000 0.265 121 S C 1.265 175.843 174.600 -0.037 0.000 1.342 121 S CA -0.308 57.903 58.200 0.017 0.000 1.005 121 S CB 0.307 63.492 63.200 -0.024 0.000 0.909 121 S HN 0.363 nan 8.310 nan 0.000 0.555 122 K N 0.483 120.849 120.400 -0.058 0.000 2.103 122 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 122 K C 2.111 178.686 176.600 -0.042 0.000 1.048 122 K CA 1.639 57.911 56.287 -0.025 0.000 0.930 122 K CB -0.310 32.195 32.500 0.007 0.000 0.716 122 K HN 0.760 nan 8.250 nan 0.000 0.444 123 E N 0.179 120.230 120.200 -0.250 0.000 2.130 123 E HA -0.189 4.160 4.350 -0.003 0.000 0.196 123 E C 0.726 177.054 176.600 -0.454 0.000 0.998 123 E CA 1.490 57.575 56.400 -0.525 0.000 0.806 123 E CB -0.057 29.006 29.700 -1.062 0.000 0.738 123 E HN 0.420 nan 8.360 nan 0.000 0.459 124 W N -0.857 120.523 121.300 0.134 0.000 3.123 124 W HA 0.326 4.984 4.660 -0.003 0.000 0.383 124 W C 1.620 178.158 176.519 0.032 0.000 1.102 124 W CA -0.387 57.027 57.345 0.115 0.000 1.865 124 W CB 0.456 29.953 29.460 0.062 0.000 1.111 124 W HN -0.130 nan 8.180 nan 0.000 0.621 125 S N 0.302 116.051 115.700 0.083 0.000 2.555 125 S HA -0.043 4.425 4.470 -0.003 0.000 0.230 125 S C 0.659 174.938 174.600 -0.534 0.000 0.978 125 S CA 0.794 58.832 58.200 -0.270 0.000 0.934 125 S CB -0.303 62.581 63.200 -0.526 0.000 0.766 125 S HN 0.271 nan 8.310 nan 0.000 0.533 126 F N -0.253 119.768 119.950 0.117 0.000 2.724 126 F HA 0.494 5.019 4.527 -0.003 0.000 0.310 126 F C 0.102 175.927 175.800 0.042 0.000 1.107 126 F CA -0.709 57.334 58.000 0.072 0.000 1.218 126 F CB 0.317 39.354 39.000 0.062 0.000 1.042 126 F HN 0.050 nan 8.300 nan 0.000 0.540 127 I N 0.378 121.056 120.570 0.181 0.000 2.676 127 I HA 0.672 4.840 4.170 -0.003 0.000 0.309 127 I C 0.111 176.220 176.117 -0.013 0.000 0.990 127 I CA -0.410 60.915 61.300 0.042 0.000 1.168 127 I CB 1.449 39.495 38.000 0.076 0.000 1.343 127 I HN 0.031 nan 8.210 nan 0.000 0.482 128 S N 2.549 118.213 115.700 -0.059 0.000 2.570 128 S HA 0.383 4.852 4.470 -0.003 0.000 0.270 128 S C 0.223 174.807 174.600 -0.026 0.000 1.149 128 S CA -0.305 57.868 58.200 -0.046 0.000 0.837 128 S CB 1.200 64.387 63.200 -0.020 0.000 1.124 128 S HN 0.498 nan 8.310 nan 0.000 0.465 129 S N 1.378 117.095 115.700 0.028 0.000 2.383 129 S HA -0.117 4.351 4.470 -0.003 0.000 0.229 129 S C 2.008 176.637 174.600 0.049 0.000 1.030 129 S CA 1.741 59.987 58.200 0.076 0.000 1.002 129 S CB -0.634 62.645 63.200 0.131 0.000 0.829 129 S HN 0.812 nan 8.310 nan 0.000 0.467 130 S N 1.101 116.816 115.700 0.025 0.000 2.356 130 S HA 0.004 4.472 4.470 -0.003 0.000 0.223 130 S C 1.787 176.393 174.600 0.011 0.000 1.032 130 S CA 0.864 59.073 58.200 0.016 0.000 1.005 130 S CB -0.444 62.756 63.200 0.000 0.000 0.867 130 S HN 0.471 nan 8.310 nan 0.000 0.449 131 L N 1.105 122.321 121.223 -0.011 0.000 2.017 131 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 131 L C 2.382 179.233 176.870 -0.032 0.000 1.073 131 L CA 1.426 56.248 54.840 -0.030 0.000 0.745 131 L CB -0.416 41.602 42.059 -0.069 0.000 0.894 131 L HN 0.255 nan 8.230 nan 0.000 0.432 132 V N 0.015 119.904 119.914 -0.042 0.000 2.343 132 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 132 V C 2.448 178.581 176.094 0.066 0.000 1.051 132 V CA 1.884 64.185 62.300 0.001 0.000 1.036 132 V CB -0.556 31.288 31.823 0.036 0.000 0.654 132 V HN 0.446 nan 8.190 nan 0.000 0.451 133 K N -0.148 120.292 120.400 0.068 0.000 2.057 133 K HA -0.240 4.078 4.320 -0.003 0.000 0.207 133 K C 2.239 178.874 176.600 0.058 0.000 1.049 133 K CA 1.767 58.097 56.287 0.072 0.000 0.931 133 K CB -0.189 32.351 32.500 0.066 0.000 0.714 133 K HN 0.596 nan 8.250 nan 0.000 0.440 134 E N 0.910 121.147 120.200 0.061 0.000 2.077 134 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 134 E C 1.908 178.602 176.600 0.157 0.000 0.989 134 E CA 1.136 57.595 56.400 0.098 0.000 0.800 134 E CB 0.143 29.893 29.700 0.082 0.000 0.746 134 E HN 0.014 nan 8.360 nan 0.000 0.452 135 V N 1.177 121.160 119.914 0.115 0.000 2.343 135 V HA -0.241 3.878 4.120 -0.003 0.000 0.247 135 V C 2.462 178.644 176.094 0.148 0.000 1.051 135 V CA 1.799 64.180 62.300 0.136 0.000 1.036 135 V CB -0.696 31.190 31.823 0.105 0.000 0.654 135 V HN 0.473 nan 8.190 nan 0.000 0.451 136 A N -0.283 122.607 122.820 0.117 0.000 1.969 136 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 136 A C 2.328 179.934 177.584 0.037 0.000 1.169 136 A CA 1.410 53.504 52.037 0.095 0.000 0.635 136 A CB -0.490 18.566 19.000 0.094 0.000 0.810 136 A HN 0.492 nan 8.150 nan 0.000 0.445 137 R N -1.081 119.417 120.500 -0.003 0.000 2.193 137 R HA -0.073 4.266 4.340 -0.003 0.000 0.229 137 R C 0.559 176.692 176.300 -0.278 0.000 1.110 137 R CA 1.100 57.117 56.100 -0.139 0.000 0.988 137 R CB -0.207 29.983 30.300 -0.184 0.000 0.871 137 R HN 0.627 nan 8.270 nan 0.000 0.458 138 H N 0.104 119.188 119.070 0.025 0.000 2.487 138 H HA 0.118 4.672 4.556 -0.003 0.000 0.290 138 H C -0.047 175.302 175.328 0.035 0.000 1.081 138 H CA -0.071 55.992 56.048 0.025 0.000 1.116 138 H CB 0.835 30.612 29.762 0.024 0.000 1.560 138 H HN 0.032 nan 8.280 nan 0.000 0.548 139 Q N -0.673 119.182 119.800 0.093 0.000 2.480 139 Q HA -0.142 4.196 4.340 -0.003 0.000 0.265 139 Q C 0.749 176.817 176.000 0.113 0.000 1.072 139 Q CA 0.925 56.781 55.803 0.088 0.000 1.018 139 Q CB -1.730 27.048 28.738 0.067 0.000 1.433 139 Q HN 0.631 nan 8.270 nan 0.000 0.513 140 G N -0.075 108.807 108.800 0.137 0.000 2.476 140 G HA2 0.388 4.346 3.960 -0.003 0.000 0.269 140 G HA3 0.388 4.346 3.960 -0.003 0.000 0.269 140 G C -0.680 174.322 174.900 0.170 0.000 1.195 140 G CA -0.432 44.753 45.100 0.141 0.000 0.843 140 G HN 0.124 nan 8.290 nan 0.000 0.545 141 D N 0.532 121.033 120.400 0.168 0.000 2.346 141 D HA 0.117 4.755 4.640 -0.003 0.000 0.260 141 D C 1.177 177.634 176.300 0.263 0.000 1.252 141 D CA -0.297 53.816 54.000 0.188 0.000 0.895 141 D CB 1.098 41.972 40.800 0.123 0.000 1.097 141 D HN 0.199 nan 8.370 nan 0.000 0.489 142 V N 1.222 121.328 119.914 0.319 0.000 3.214 142 V HA 0.148 4.266 4.120 -0.003 0.000 0.330 142 V C 1.612 177.895 176.094 0.315 0.000 1.403 142 V CA -0.206 62.368 62.300 0.458 0.000 1.143 142 V CB -0.111 31.971 31.823 0.431 0.000 1.098 142 V HN 0.372 nan 8.190 nan 0.000 0.463 143 T N 0.922 115.501 114.554 0.041 0.000 2.699 143 T HA -0.258 4.090 4.350 -0.003 0.000 0.268 143 T C 1.678 176.314 174.700 -0.107 0.000 1.036 143 T CA 2.859 64.796 62.100 -0.270 0.000 1.147 143 T CB -0.471 68.176 68.868 -0.369 0.000 0.862 143 T HN 0.830 nan 8.240 nan 0.000 0.446 144 H N 0.330 119.262 119.070 -0.230 0.000 2.456 144 H HA 0.001 4.556 4.556 -0.003 0.000 0.296 144 H C 1.197 176.346 175.328 -0.299 0.000 1.079 144 H CA 1.227 57.073 56.048 -0.338 0.000 1.322 144 H CB -0.420 28.988 29.762 -0.590 0.000 1.388 144 H HN 0.487 nan 8.280 nan 0.000 0.538 145 F N -0.584 119.370 119.950 0.007 0.000 2.727 145 F HA 0.278 4.803 4.527 -0.003 0.000 0.302 145 F C 0.015 175.664 175.800 -0.252 0.000 1.097 145 F CA -0.162 57.748 58.000 -0.150 0.000 1.330 145 F CB 0.518 39.543 39.000 0.040 0.000 1.084 145 F HN -0.058 nan 8.300 nan 0.000 0.578 146 L N -0.346 120.872 121.223 -0.008 0.000 2.371 146 L HA 0.529 4.868 4.340 -0.003 0.000 0.262 146 L C -2.612 174.236 176.870 -0.037 0.000 1.006 146 L CA -2.436 52.400 54.840 -0.007 0.000 0.818 146 L CB 1.867 43.998 42.059 0.120 0.000 1.354 146 L HN -0.354 nan 8.230 nan 0.000 0.415 147 P HA 0.006 nan 4.420 nan 0.000 0.269 147 P C 0.390 177.701 177.300 0.018 0.000 1.209 147 P CA -0.158 62.925 63.100 -0.028 0.000 0.776 147 P CB 0.734 32.421 31.700 -0.021 0.000 0.876 148 E N 3.214 123.421 120.200 0.012 0.000 2.086 148 E HA -0.330 4.018 4.350 -0.003 0.000 0.200 148 E C 1.346 177.990 176.600 0.072 0.000 1.012 148 E CA 1.982 58.410 56.400 0.046 0.000 0.812 148 E CB -0.379 29.332 29.700 0.019 0.000 0.743 148 E HN 0.502 nan 8.360 nan 0.000 0.453 149 N N 0.483 119.203 118.700 0.033 0.000 2.166 149 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 149 N C 2.013 177.530 175.510 0.011 0.000 1.019 149 N CA 1.737 54.800 53.050 0.021 0.000 0.856 149 N CB -0.734 37.753 38.487 -0.001 0.000 0.993 149 N HN 0.096 nan 8.380 nan 0.000 0.426 150 V N 1.520 121.435 119.914 0.002 0.000 2.453 150 V HA -0.182 3.937 4.120 -0.003 0.000 0.247 150 V C 2.668 178.784 176.094 0.037 0.000 1.048 150 V CA 1.658 63.938 62.300 -0.033 0.000 1.049 150 V CB -1.081 30.715 31.823 -0.045 0.000 0.672 150 V HN 0.501 nan 8.190 nan 0.000 0.457 151 H N 0.534 119.614 119.070 0.016 0.000 2.353 151 H HA -0.179 4.376 4.556 -0.002 0.000 0.300 151 H C 2.341 177.706 175.328 0.063 0.000 1.090 151 H CA 2.143 58.223 56.048 0.053 0.000 1.327 151 H CB 0.149 29.940 29.762 0.049 0.000 1.383 151 H HN 0.513 nan 8.280 nan 0.000 0.508 152 Q N 0.125 119.931 119.800 0.009 0.000 2.096 152 Q HA -0.109 4.229 4.340 -0.003 0.000 0.204 152 Q C 2.576 178.558 176.000 -0.030 0.000 0.982 152 Q CA 1.365 57.152 55.803 -0.027 0.000 0.850 152 Q CB -0.103 28.660 28.738 0.042 0.000 0.901 152 Q HN 0.519 nan 8.270 nan 0.000 0.422 153 A N 0.698 123.528 122.820 0.017 0.000 1.930 153 A HA -0.161 4.158 4.320 -0.003 0.000 0.217 153 A C 2.022 179.730 177.584 0.208 0.000 1.175 153 A CA 1.058 53.156 52.037 0.101 0.000 0.627 153 A CB -0.497 18.540 19.000 0.062 0.000 0.815 153 A HN 0.330 nan 8.150 nan 0.000 0.443 154 L N -0.897 120.427 121.223 0.167 0.000 2.056 154 L HA -0.107 4.232 4.340 -0.003 0.000 0.207 154 L C 2.344 179.229 176.870 0.025 0.000 1.078 154 L CA 1.817 56.790 54.840 0.222 0.000 0.749 154 L CB -0.520 41.640 42.059 0.168 0.000 0.901 154 L HN 0.275 nan 8.230 nan 0.000 0.433 155 M N -0.475 119.057 119.600 -0.114 0.000 2.080 155 M HA -0.152 4.327 4.480 -0.003 0.000 0.260 155 M C 2.445 178.714 176.300 -0.051 0.000 1.068 155 M CA 1.911 57.138 55.300 -0.123 0.000 1.109 155 M CB -1.802 30.672 32.600 -0.210 0.000 1.342 155 M HN 0.419 nan 8.290 nan 0.000 0.405 156 A N -0.000 122.803 122.820 -0.027 0.000 1.902 156 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 156 A C 2.263 179.837 177.584 -0.017 0.000 1.181 156 A CA 2.102 54.134 52.037 -0.008 0.000 0.623 156 A CB -0.589 18.419 19.000 0.013 0.000 0.818 156 A HN 0.397 nan 8.150 nan 0.000 0.443 157 K N -0.055 120.337 120.400 -0.013 0.000 2.147 157 K HA 0.003 4.321 4.320 -0.003 0.000 0.205 157 K C 1.322 177.857 176.600 -0.109 0.000 1.049 157 K CA 1.436 57.667 56.287 -0.093 0.000 0.936 157 K CB -0.390 31.978 32.500 -0.220 0.000 0.722 157 K HN 0.475 nan 8.250 nan 0.000 0.446 158 L N -0.158 121.019 121.223 -0.076 0.000 2.640 158 L HA 0.346 4.684 4.340 -0.003 0.000 0.230 158 L C 0.823 177.662 176.870 -0.051 0.000 1.123 158 L CA -0.314 54.483 54.840 -0.072 0.000 0.900 158 L CB -0.035 41.987 42.059 -0.061 0.000 1.146 158 L HN 0.106 nan 8.230 nan 0.000 0.484 159 A N 0.000 122.796 122.820 -0.041 0.000 2.254 159 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 159 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 159 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486