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 1bux_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.061 176.094 -0.055 0.000 1.182 6 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 6 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 7 N N 2.651 121.268 118.700 -0.139 0.000 2.530 7 N HA 0.162 4.902 4.740 -0.001 0.000 0.216 7 N C 0.314 175.746 175.510 -0.130 0.000 1.315 7 N CA 0.284 53.194 53.050 -0.234 0.000 0.858 7 N CB -0.045 38.015 38.487 -0.712 0.000 1.138 7 N HN 0.560 nan 8.380 nan 0.000 0.473 8 K N -0.046 120.317 120.400 -0.062 0.000 2.520 8 K HA 0.080 4.399 4.320 -0.001 0.000 0.206 8 K C -0.174 176.412 176.600 -0.023 0.000 1.122 8 K CA -0.218 56.047 56.287 -0.036 0.000 1.045 8 K CB 0.661 33.136 32.500 -0.041 0.000 0.932 8 K HN 0.256 nan 8.250 nan 0.000 0.571 9 E N 1.225 121.412 120.200 -0.021 0.000 2.418 9 E HA 0.036 4.386 4.350 -0.001 0.000 0.261 9 E C -0.695 175.878 176.600 -0.046 0.000 1.070 9 E CA 0.279 56.662 56.400 -0.028 0.000 0.931 9 E CB 0.655 30.338 29.700 -0.029 0.000 0.954 9 E HN 0.105 nan 8.360 nan 0.000 0.439 10 R N 1.435 121.908 120.500 -0.045 0.000 2.836 10 R HA 0.525 4.864 4.340 -0.001 0.000 0.269 10 R C -1.112 175.163 176.300 -0.042 0.000 1.010 10 R CA -0.782 55.285 56.100 -0.054 0.000 0.930 10 R CB 2.510 32.785 30.300 -0.042 0.000 1.218 10 R HN 0.534 nan 8.270 nan 0.000 0.473 11 T N 0.493 115.023 114.554 -0.041 0.000 2.883 11 T HA 0.407 4.756 4.350 -0.001 0.000 0.301 11 T C -1.678 173.064 174.700 0.068 0.000 1.158 11 T CA -0.648 61.455 62.100 0.004 0.000 1.007 11 T CB 1.458 70.278 68.868 -0.080 0.000 1.186 11 T HN 0.392 nan 8.240 nan 0.000 0.499 12 F N 2.256 122.195 119.950 -0.018 0.000 2.427 12 F HA 0.775 5.301 4.527 -0.001 0.000 0.346 12 F C -1.527 174.280 175.800 0.012 0.000 1.120 12 F CA -1.005 56.989 58.000 -0.010 0.000 1.033 12 F CB 0.443 39.469 39.000 0.043 0.000 1.126 12 F HN 0.374 nan 8.300 nan 0.000 0.462 13 L N 5.462 126.189 121.223 -0.827 0.000 2.341 13 L HA 0.905 5.245 4.340 -0.001 0.000 0.267 13 L C -0.904 175.362 176.870 -1.005 0.000 1.009 13 L CA -1.094 53.351 54.840 -0.659 0.000 0.819 13 L CB 2.146 43.995 42.059 -0.351 0.000 1.323 13 L HN 0.780 nan 8.230 nan 0.000 0.425 14 A N 1.989 124.456 122.820 -0.589 0.000 2.497 14 A HA 0.585 4.905 4.320 -0.001 0.000 0.280 14 A C -1.085 176.389 177.584 -0.184 0.000 1.065 14 A CA -0.450 51.287 52.037 -0.499 0.000 0.781 14 A CB 1.174 19.763 19.000 -0.686 0.000 1.289 14 A HN 0.308 nan 8.150 nan 0.000 0.415 15 V N 3.985 123.828 119.914 -0.119 0.000 2.446 15 V HA 0.090 4.209 4.120 -0.001 0.000 0.276 15 V C 0.767 176.848 176.094 -0.021 0.000 1.030 15 V CA 0.212 62.491 62.300 -0.034 0.000 1.033 15 V CB 0.279 32.087 31.823 -0.025 0.000 0.993 15 V HN 0.861 nan 8.190 nan 0.000 0.477 16 K N 5.813 126.241 120.400 0.048 0.000 2.118 16 K HA 0.223 4.542 4.320 -0.001 0.000 0.240 16 K C -1.465 175.161 176.600 0.043 0.000 1.035 16 K CA -1.397 54.941 56.287 0.085 0.000 0.899 16 K CB 0.216 32.872 32.500 0.259 0.000 1.085 16 K HN 0.271 nan 8.250 nan 0.000 0.498 17 P HA -0.250 nan 4.420 nan 0.000 0.218 17 P C 0.474 177.783 177.300 0.016 0.000 1.146 17 P CA 1.503 64.483 63.100 -0.199 0.000 0.820 17 P CB 0.073 31.362 31.700 -0.684 0.000 0.778 18 D N -1.570 118.995 120.400 0.275 0.000 2.213 18 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 18 D C 2.162 178.532 176.300 0.117 0.000 0.961 18 D CA 1.355 55.518 54.000 0.271 0.000 0.853 18 D CB -1.365 39.651 40.800 0.360 0.000 0.967 18 D HN 0.134 nan 8.370 nan 0.000 0.496 19 G N 1.179 110.031 108.800 0.087 0.000 2.404 19 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.215 19 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.215 19 G C 1.888 176.777 174.900 -0.018 0.000 1.174 19 G CA 1.009 46.114 45.100 0.009 0.000 0.780 19 G HN 0.245 nan 8.290 nan 0.000 0.537 20 V N 1.664 121.574 119.914 -0.006 0.000 2.233 20 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 20 V C 3.373 179.459 176.094 -0.014 0.000 1.050 20 V CA 2.303 64.592 62.300 -0.019 0.000 1.010 20 V CB -0.921 30.887 31.823 -0.025 0.000 0.637 20 V HN 0.462 nan 8.190 nan 0.000 0.444 21 A N -0.402 122.418 122.820 0.000 0.000 1.978 21 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 21 A C 2.217 179.806 177.584 0.008 0.000 1.170 21 A CA 1.732 53.774 52.037 0.008 0.000 0.636 21 A CB -0.509 18.506 19.000 0.025 0.000 0.810 21 A HN 0.567 nan 8.150 nan 0.000 0.448 22 R N -1.185 119.320 120.500 0.007 0.000 2.313 22 R HA 0.202 4.542 4.340 -0.001 0.000 0.199 22 R C 1.039 177.319 176.300 -0.032 0.000 0.958 22 R CA 0.447 56.545 56.100 -0.002 0.000 1.047 22 R CB -0.196 30.106 30.300 0.004 0.000 0.955 22 R HN 0.657 nan 8.270 nan 0.000 0.481 23 G N 1.315 110.091 108.800 -0.039 0.000 2.246 23 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.273 23 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.273 23 G C 0.308 175.149 174.900 -0.099 0.000 1.055 23 G CA -0.147 44.922 45.100 -0.052 0.000 0.851 23 G HN 0.330 nan 8.290 nan 0.000 0.500 24 L N -0.239 120.900 121.223 -0.139 0.000 2.700 24 L HA 0.136 4.476 4.340 -0.001 0.000 0.234 24 L C 2.418 179.190 176.870 -0.163 0.000 1.156 24 L CA -0.186 54.507 54.840 -0.244 0.000 0.946 24 L CB 0.204 42.025 42.059 -0.398 0.000 1.216 24 L HN 0.234 nan 8.230 nan 0.000 0.493 25 V N 0.518 120.381 119.914 -0.084 0.000 2.237 25 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 25 V C 2.633 178.719 176.094 -0.013 0.000 1.046 25 V CA 2.315 64.594 62.300 -0.036 0.000 1.007 25 V CB -1.155 30.659 31.823 -0.016 0.000 0.638 25 V HN 0.577 nan 8.190 nan 0.000 0.445 26 G N -0.218 108.572 108.800 -0.017 0.000 2.418 26 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.217 26 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.217 26 G C 1.506 176.404 174.900 -0.003 0.000 1.158 26 G CA 1.146 46.248 45.100 0.004 0.000 0.771 26 G HN 0.574 nan 8.290 nan 0.000 0.545 27 E N 0.830 121.000 120.200 -0.050 0.000 2.051 27 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 27 E C 2.395 178.968 176.600 -0.045 0.000 0.991 27 E CA 1.061 57.428 56.400 -0.056 0.000 0.799 27 E CB -0.456 29.158 29.700 -0.143 0.000 0.748 27 E HN 0.500 nan 8.360 nan 0.000 0.449 28 I N 0.337 120.869 120.570 -0.064 0.000 2.179 28 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 28 I C 2.423 178.601 176.117 0.101 0.000 1.088 28 I CA 1.138 62.438 61.300 0.000 0.000 1.357 28 I CB -0.309 37.712 38.000 0.034 0.000 1.051 28 I HN 0.182 nan 8.210 nan 0.000 0.409 29 I N 0.849 121.513 120.570 0.157 0.000 2.163 29 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 29 I C 2.847 179.080 176.117 0.192 0.000 1.085 29 I CA 1.415 62.886 61.300 0.283 0.000 1.347 29 I CB -0.599 37.547 38.000 0.243 0.000 1.044 29 I HN 0.206 nan 8.210 nan 0.000 0.408 30 A N 0.889 123.760 122.820 0.085 0.000 1.948 30 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 30 A C 2.392 179.956 177.584 -0.035 0.000 1.177 30 A CA 1.647 53.705 52.037 0.036 0.000 0.636 30 A CB -0.636 18.373 19.000 0.015 0.000 0.815 30 A HN 0.350 nan 8.150 nan 0.000 0.449 31 R N -1.999 118.428 120.500 -0.122 0.000 2.081 31 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 31 R C 2.001 178.087 176.300 -0.357 0.000 1.131 31 R CA 1.850 57.789 56.100 -0.268 0.000 0.960 31 R CB -0.459 29.602 30.300 -0.398 0.000 0.856 31 R HN 0.683 nan 8.270 nan 0.000 0.436 32 Y N 0.904 121.100 120.300 -0.172 0.000 2.220 32 Y HA -0.109 4.440 4.550 -0.001 0.000 0.291 32 Y C 2.223 178.023 175.900 -0.167 0.000 1.129 32 Y CA 1.014 58.931 58.100 -0.305 0.000 1.161 32 Y CB -0.266 37.631 38.460 -0.938 0.000 0.997 32 Y HN 0.095 nan 8.280 nan 0.000 0.522 33 E N 0.378 120.638 120.200 0.100 0.000 2.085 33 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 33 E C 1.971 178.571 176.600 -0.001 0.000 0.994 33 E CA 1.426 57.901 56.400 0.125 0.000 0.801 33 E CB -0.191 29.591 29.700 0.137 0.000 0.743 33 E HN 0.473 nan 8.360 nan 0.000 0.453 34 K N 0.701 121.071 120.400 -0.050 0.000 2.147 34 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 34 K C 2.103 178.612 176.600 -0.152 0.000 1.049 34 K CA 0.960 57.194 56.287 -0.088 0.000 0.936 34 K CB -0.043 32.404 32.500 -0.087 0.000 0.722 34 K HN -0.131 nan 8.250 nan 0.000 0.446 35 K N -0.049 120.223 120.400 -0.213 0.000 2.103 35 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 35 K C 1.117 177.426 176.600 -0.485 0.000 1.052 35 K CA 1.784 57.862 56.287 -0.348 0.000 0.945 35 K CB 0.109 32.370 32.500 -0.399 0.000 0.722 35 K HN 0.274 nan 8.250 nan 0.000 0.443 36 G N -1.839 106.706 108.800 -0.424 0.000 2.273 36 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.162 36 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.162 36 G C -0.375 174.388 174.900 -0.230 0.000 1.006 36 G CA -0.330 44.550 45.100 -0.366 0.000 0.704 36 G HN 0.079 nan 8.290 nan 0.000 0.487 37 F N 0.975 120.990 119.950 0.107 0.000 2.375 37 F HA 0.669 5.196 4.527 -0.001 0.000 0.333 37 F C 0.845 176.831 175.800 0.309 0.000 1.104 37 F CA -1.345 56.781 58.000 0.210 0.000 1.149 37 F CB 1.579 40.690 39.000 0.186 0.000 1.190 37 F HN -0.077 nan 8.300 nan 0.000 0.533 38 V N 4.338 124.538 119.914 0.477 0.000 2.481 38 V HA 0.230 4.350 4.120 -0.001 0.000 0.286 38 V C -0.155 176.030 176.094 0.152 0.000 1.042 38 V CA -0.858 61.611 62.300 0.282 0.000 0.928 38 V CB 1.608 33.536 31.823 0.175 0.000 0.986 38 V HN 0.482 nan 8.190 nan 0.000 0.462 39 L N 4.677 125.874 121.223 -0.044 0.000 2.380 39 L HA 0.276 4.615 4.340 -0.001 0.000 0.273 39 L C 0.646 177.366 176.870 -0.251 0.000 1.138 39 L CA 0.946 55.517 54.840 -0.447 0.000 0.832 39 L CB 1.471 43.308 42.059 -0.371 0.000 1.124 39 L HN 0.466 nan 8.230 nan 0.000 0.454 40 V N 2.998 122.723 119.914 -0.315 0.000 3.562 40 V HA 0.559 4.678 4.120 -0.001 0.000 0.270 40 V C 0.489 176.447 176.094 -0.228 0.000 1.418 40 V CA 0.659 62.835 62.300 -0.206 0.000 1.033 40 V CB 0.730 32.447 31.823 -0.177 0.000 0.820 40 V HN 0.901 nan 8.190 nan 0.000 0.441 41 G N 0.219 108.836 108.800 -0.305 0.000 2.667 41 G HA2 0.581 4.541 3.960 -0.001 0.000 0.294 41 G HA3 0.581 4.541 3.960 -0.001 0.000 0.294 41 G C -2.438 172.393 174.900 -0.116 0.000 1.467 41 G CA -0.309 44.651 45.100 -0.233 0.000 0.852 41 G HN 0.163 nan 8.290 nan 0.000 0.521 42 L N 0.496 121.840 121.223 0.201 0.000 2.643 42 L HA 0.897 5.236 4.340 -0.001 0.000 0.256 42 L C -1.158 175.842 176.870 0.217 0.000 0.931 42 L CA -0.804 54.145 54.840 0.182 0.000 0.895 42 L CB 1.975 44.043 42.059 0.016 0.000 1.430 42 L HN 1.112 nan 8.230 nan 0.000 0.419 43 K N 2.739 123.228 120.400 0.148 0.000 2.703 43 K HA 0.494 4.814 4.320 -0.001 0.000 0.285 43 K C -2.086 174.521 176.600 0.011 0.000 1.014 43 K CA -0.934 55.380 56.287 0.044 0.000 0.858 43 K CB 1.363 33.845 32.500 -0.029 0.000 1.467 43 K HN 0.681 nan 8.250 nan 0.000 0.383 44 Q N 2.339 122.136 119.800 -0.004 0.000 2.337 44 Q HA 0.750 5.089 4.340 -0.001 0.000 0.266 44 Q C -1.376 174.618 176.000 -0.010 0.000 1.023 44 Q CA -0.835 54.965 55.803 -0.005 0.000 0.829 44 Q CB 1.523 30.258 28.738 -0.006 0.000 1.306 44 Q HN 0.686 nan 8.270 nan 0.000 0.449 45 L N -0.197 121.029 121.223 0.004 0.000 2.775 45 L HA 0.734 5.073 4.340 -0.001 0.000 0.263 45 L C -1.637 175.241 176.870 0.014 0.000 1.017 45 L CA -1.257 53.584 54.840 0.001 0.000 0.891 45 L CB 1.539 43.599 42.059 0.002 0.000 1.482 45 L HN 0.346 nan 8.230 nan 0.000 0.410 46 V N 1.221 121.130 119.914 -0.008 0.000 2.370 46 V HA 0.485 4.604 4.120 -0.001 0.000 0.283 46 V C -2.050 174.032 176.094 -0.020 0.000 1.023 46 V CA -1.398 60.893 62.300 -0.015 0.000 0.857 46 V CB 1.068 32.870 31.823 -0.035 0.000 0.985 46 V HN 0.685 nan 8.190 nan 0.000 0.443 47 P HA 0.211 nan 4.420 nan 0.000 0.269 47 P C -0.034 177.213 177.300 -0.088 0.000 1.209 47 P CA 0.051 63.118 63.100 -0.054 0.000 0.776 47 P CB 0.341 32.066 31.700 0.041 0.000 0.876 48 T N -1.268 113.202 114.554 -0.140 0.000 2.943 48 T HA 0.311 4.661 4.350 -0.001 0.000 0.284 48 T C 1.091 175.737 174.700 -0.090 0.000 1.015 48 T CA -0.927 61.111 62.100 -0.103 0.000 1.042 48 T CB 1.466 70.266 68.868 -0.113 0.000 1.055 48 T HN 0.255 nan 8.240 nan 0.000 0.500 49 K N 0.417 120.785 120.400 -0.052 0.000 2.089 49 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 49 K C 1.362 177.944 176.600 -0.029 0.000 1.048 49 K CA 2.166 58.437 56.287 -0.028 0.000 0.926 49 K CB -0.306 32.189 32.500 -0.008 0.000 0.714 49 K HN 0.615 nan 8.250 nan 0.000 0.448 50 D N 0.642 121.013 120.400 -0.049 0.000 2.106 50 D HA -0.209 4.431 4.640 -0.001 0.000 0.191 50 D C 1.815 178.058 176.300 -0.094 0.000 0.997 50 D CA 1.025 54.992 54.000 -0.054 0.000 0.834 50 D CB -0.399 40.356 40.800 -0.076 0.000 0.956 50 D HN 0.145 nan 8.370 nan 0.000 0.448 51 L N 0.592 121.702 121.223 -0.189 0.000 2.046 51 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 51 L C 2.054 178.774 176.870 -0.251 0.000 1.077 51 L CA 1.744 56.375 54.840 -0.348 0.000 0.747 51 L CB -0.818 40.904 42.059 -0.561 0.000 0.896 51 L HN 0.007 nan 8.230 nan 0.000 0.432 52 A N -0.796 121.946 122.820 -0.130 0.000 1.841 52 A HA -0.206 4.114 4.320 -0.001 0.000 0.214 52 A C 2.161 179.788 177.584 0.072 0.000 1.195 52 A CA 1.686 53.711 52.037 -0.020 0.000 0.611 52 A CB -0.709 18.300 19.000 0.015 0.000 0.835 52 A HN 0.561 nan 8.150 nan 0.000 0.443 53 E N -0.390 119.864 120.200 0.090 0.000 2.049 53 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 53 E C 2.367 179.165 176.600 0.329 0.000 1.007 53 E CA 1.526 58.104 56.400 0.296 0.000 0.809 53 E CB -0.262 29.612 29.700 0.290 0.000 0.749 53 E HN 0.621 nan 8.360 nan 0.000 0.450 54 S N 0.232 116.018 115.700 0.144 0.000 2.359 54 S HA -0.260 4.210 4.470 -0.001 0.000 0.224 54 S C 2.054 176.725 174.600 0.118 0.000 1.035 54 S CA 1.857 60.112 58.200 0.091 0.000 1.018 54 S CB -0.322 62.866 63.200 -0.020 0.000 0.876 54 S HN 0.394 nan 8.310 nan 0.000 0.448 55 H N -0.358 118.698 119.070 -0.023 0.000 2.352 55 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 55 H C 0.789 176.190 175.328 0.121 0.000 1.097 55 H CA 2.159 58.191 56.048 -0.027 0.000 1.311 55 H CB -0.447 29.250 29.762 -0.109 0.000 1.377 55 H HN 0.530 nan 8.280 nan 0.000 0.504 56 Y N 0.292 120.718 120.300 0.211 0.000 2.537 56 Y HA 0.396 4.946 4.550 -0.001 0.000 0.303 56 Y C 2.046 178.265 175.900 0.531 0.000 1.176 56 Y CA -0.033 58.288 58.100 0.370 0.000 1.273 56 Y CB -0.870 37.808 38.460 0.363 0.000 1.110 56 Y HN 0.395 nan 8.280 nan 0.000 0.518 57 A N 0.258 123.323 122.820 0.409 0.000 1.896 57 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 57 A C 2.086 179.685 177.584 0.024 0.000 1.206 57 A CA 2.037 54.188 52.037 0.189 0.000 0.647 57 A CB -0.272 18.783 19.000 0.093 0.000 0.828 57 A HN 0.317 nan 8.150 nan 0.000 0.455 58 E N -0.037 120.143 120.200 -0.033 0.000 2.515 58 E HA -0.113 4.237 4.350 -0.001 0.000 0.201 58 E C 0.266 176.583 176.600 -0.472 0.000 1.071 58 E CA 0.682 56.925 56.400 -0.262 0.000 0.880 58 E CB -0.346 29.164 29.700 -0.315 0.000 0.828 58 E HN 0.843 nan 8.360 nan 0.000 0.540 59 H N -0.917 118.183 119.070 0.050 0.000 2.510 59 H HA 0.196 4.752 4.556 -0.001 0.000 0.266 59 H C 1.465 176.581 175.328 -0.354 0.000 1.146 59 H CA -0.202 55.831 56.048 -0.026 0.000 0.993 59 H CB 0.670 30.560 29.762 0.214 0.000 1.727 59 H HN -0.036 nan 8.280 nan 0.000 0.590 60 K N 2.299 122.355 120.400 -0.573 0.000 2.044 60 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 60 K C 1.480 177.630 176.600 -0.751 0.000 1.049 60 K CA 1.722 57.349 56.287 -1.101 0.000 0.927 60 K CB 0.247 32.393 32.500 -0.589 0.000 0.713 60 K HN 0.465 nan 8.250 nan 0.000 0.443 61 E N 0.395 120.354 120.200 -0.403 0.000 2.499 61 E HA 0.081 4.431 4.350 -0.001 0.000 0.207 61 E C -0.604 175.861 176.600 -0.226 0.000 1.034 61 E CA -0.330 55.915 56.400 -0.259 0.000 1.098 61 E CB 0.290 29.883 29.700 -0.178 0.000 1.148 61 E HN 0.097 nan 8.360 nan 0.000 0.447 62 R N 1.148 121.461 120.500 -0.311 0.000 2.428 62 R HA 0.236 4.576 4.340 -0.001 0.000 0.294 62 R C -1.880 174.193 176.300 -0.379 0.000 1.000 62 R CA -2.008 53.824 56.100 -0.447 0.000 0.960 62 R CB 0.955 30.709 30.300 -0.909 0.000 1.076 62 R HN -0.089 nan 8.270 nan 0.000 0.475 63 P HA -0.187 nan 4.420 nan 0.000 0.217 63 P C 0.855 178.173 177.300 0.030 0.000 1.148 63 P CA 1.513 64.583 63.100 -0.051 0.000 0.834 63 P CB 0.001 31.722 31.700 0.036 0.000 0.783 64 F N -3.874 116.119 119.950 0.071 0.000 2.664 64 F HA 0.203 4.730 4.527 -0.001 0.000 0.296 64 F C 1.971 177.810 175.800 0.065 0.000 1.125 64 F CA -0.374 57.649 58.000 0.038 0.000 1.444 64 F CB -1.602 37.386 39.000 -0.021 0.000 1.114 64 F HN -0.221 nan 8.300 nan 0.000 0.576 65 F N 2.557 122.415 119.950 -0.152 0.000 2.147 65 F HA -0.079 4.447 4.527 -0.001 0.000 0.301 65 F C 2.324 178.166 175.800 0.069 0.000 1.084 65 F CA 1.495 59.481 58.000 -0.022 0.000 1.268 65 F CB -0.813 38.137 39.000 -0.084 0.000 1.009 65 F HN 0.101 nan 8.300 nan 0.000 0.486 66 G N -0.317 108.590 108.800 0.179 0.000 2.545 66 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 66 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 66 G C 1.931 176.849 174.900 0.030 0.000 1.218 66 G CA 0.840 45.998 45.100 0.097 0.000 0.787 66 G HN 0.607 nan 8.290 nan 0.000 0.571 67 G N 0.350 109.193 108.800 0.071 0.000 2.432 67 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.219 67 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.219 67 G C 1.824 176.776 174.900 0.087 0.000 1.135 67 G CA 0.692 45.837 45.100 0.076 0.000 0.767 67 G HN 0.413 nan 8.290 nan 0.000 0.550 68 L N 0.076 121.319 121.223 0.033 0.000 1.994 68 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 68 L C 2.998 179.977 176.870 0.181 0.000 1.071 68 L CA 0.804 55.669 54.840 0.041 0.000 0.745 68 L CB -0.691 41.189 42.059 -0.298 0.000 0.892 68 L HN 0.096 nan 8.230 nan 0.000 0.431 69 V N -0.576 119.332 119.914 -0.011 0.000 2.287 69 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 69 V C 2.619 178.749 176.094 0.060 0.000 1.053 69 V CA 2.138 64.433 62.300 -0.008 0.000 1.027 69 V CB -0.347 31.317 31.823 -0.264 0.000 0.646 69 V HN 0.400 nan 8.190 nan 0.000 0.447 70 S N -0.379 115.358 115.700 0.063 0.000 2.351 70 S HA -0.221 4.249 4.470 -0.001 0.000 0.220 70 S C 1.777 176.453 174.600 0.127 0.000 1.035 70 S CA 2.091 60.342 58.200 0.084 0.000 1.031 70 S CB -0.544 62.709 63.200 0.090 0.000 0.928 70 S HN 0.584 nan 8.310 nan 0.000 0.433 71 F N 2.014 121.991 119.950 0.044 0.000 2.069 71 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 71 F C 1.957 177.803 175.800 0.077 0.000 1.113 71 F CA 1.246 59.279 58.000 0.055 0.000 1.214 71 F CB -0.377 38.656 39.000 0.055 0.000 0.978 71 F HN 0.142 nan 8.300 nan 0.000 0.474 72 I N 0.282 120.936 120.570 0.140 0.000 3.010 72 I HA -0.203 3.967 4.170 -0.001 0.000 0.271 72 I C 1.223 177.319 176.117 -0.036 0.000 1.293 72 I CA 1.744 63.072 61.300 0.046 0.000 1.452 72 I CB -0.416 37.750 38.000 0.277 0.000 1.082 72 I HN 0.474 nan 8.210 nan 0.000 0.484 73 T N -4.143 110.380 114.554 -0.052 0.000 3.091 73 T HA 0.132 4.482 4.350 -0.001 0.000 0.277 73 T C 1.342 175.992 174.700 -0.084 0.000 0.996 73 T CA 0.262 62.332 62.100 -0.051 0.000 0.897 73 T CB -0.157 68.698 68.868 -0.022 0.000 1.109 73 T HN 0.334 nan 8.240 nan 0.000 0.534 74 S N 0.106 115.713 115.700 -0.154 0.000 2.593 74 S HA 0.580 5.050 4.470 -0.001 0.000 0.217 74 S C 1.037 175.545 174.600 -0.154 0.000 0.966 74 S CA 0.053 58.170 58.200 -0.138 0.000 0.914 74 S CB -0.028 63.083 63.200 -0.148 0.000 0.776 74 S HN 0.972 nan 8.310 nan 0.000 0.523 75 G N 1.137 109.834 108.800 -0.173 0.000 2.430 75 G HA2 0.483 4.442 3.960 -0.001 0.000 0.300 75 G HA3 0.483 4.442 3.960 -0.001 0.000 0.300 75 G C -3.521 171.315 174.900 -0.106 0.000 1.330 75 G CA -1.046 43.974 45.100 -0.132 0.000 0.813 75 G HN 0.037 nan 8.290 nan 0.000 0.487 76 P HA 0.391 nan 4.420 nan 0.000 0.268 76 P C -0.693 176.577 177.300 -0.049 0.000 1.208 76 P CA 0.014 63.086 63.100 -0.046 0.000 0.777 76 P CB 1.664 33.342 31.700 -0.037 0.000 0.875 77 V N 3.011 122.913 119.914 -0.020 0.000 2.686 77 V HA 0.134 4.254 4.120 -0.001 0.000 0.306 77 V C -0.008 176.071 176.094 -0.025 0.000 1.065 77 V CA -0.783 61.502 62.300 -0.025 0.000 0.894 77 V CB 2.594 34.421 31.823 0.008 0.000 1.004 77 V HN 0.222 nan 8.190 nan 0.000 0.424 78 V N 5.012 124.897 119.914 -0.048 0.000 2.304 78 V HA 0.576 4.696 4.120 -0.001 0.000 0.262 78 V C 0.703 176.746 176.094 -0.085 0.000 1.061 78 V CA -0.272 62.005 62.300 -0.039 0.000 0.872 78 V CB 1.060 32.869 31.823 -0.024 0.000 1.077 78 V HN 0.962 nan 8.190 nan 0.000 0.480 79 A N 7.571 130.358 122.820 -0.054 0.000 2.340 79 A HA 0.947 5.267 4.320 -0.001 0.000 0.268 79 A C -0.148 177.501 177.584 0.107 0.000 1.100 79 A CA -0.358 51.632 52.037 -0.079 0.000 0.803 79 A CB 0.668 19.735 19.000 0.111 0.000 1.043 79 A HN 1.008 nan 8.150 nan 0.000 0.488 80 M N 0.254 119.827 119.600 -0.045 0.000 2.682 80 M HA 0.690 5.169 4.480 -0.001 0.000 0.272 80 M C -2.030 174.113 176.300 -0.262 0.000 1.232 80 M CA -0.796 54.465 55.300 -0.065 0.000 0.849 80 M CB 1.970 34.476 32.600 -0.157 0.000 1.695 80 M HN 0.242 nan 8.290 nan 0.000 0.481 81 V N 2.056 121.726 119.914 -0.407 0.000 2.447 81 V HA 0.557 4.677 4.120 -0.001 0.000 0.292 81 V C -1.211 174.646 176.094 -0.395 0.000 1.021 81 V CA -0.256 61.834 62.300 -0.351 0.000 0.850 81 V CB 1.423 32.959 31.823 -0.477 0.000 1.005 81 V HN 0.753 nan 8.190 nan 0.000 0.426 82 F N 2.227 122.048 119.950 -0.215 0.000 2.411 82 F HA 0.676 5.203 4.527 -0.000 0.000 0.324 82 F C 0.507 176.216 175.800 -0.152 0.000 1.086 82 F CA -0.378 57.525 58.000 -0.161 0.000 1.028 82 F CB 1.454 40.329 39.000 -0.208 0.000 1.284 82 F HN 0.476 nan 8.300 nan 0.000 0.501 83 E N 0.192 120.471 120.200 0.133 0.000 2.331 83 E HA 0.635 4.985 4.350 -0.001 0.000 0.275 83 E C -1.057 175.652 176.600 0.181 0.000 0.895 83 E CA -0.727 55.709 56.400 0.060 0.000 0.753 83 E CB 2.270 31.998 29.700 0.047 0.000 1.216 83 E HN 0.838 nan 8.360 nan 0.000 0.434 84 G N 2.615 111.487 108.800 0.120 0.000 2.347 84 G HA2 0.028 3.988 3.960 -0.001 0.000 0.303 84 G HA3 0.028 3.988 3.960 -0.001 0.000 0.303 84 G C -1.430 173.623 174.900 0.255 0.000 1.481 84 G CA -0.848 44.490 45.100 0.397 0.000 0.914 84 G HN 0.533 nan 8.290 nan 0.000 0.638 85 K N 0.191 120.843 120.400 0.419 0.000 2.466 85 K HA 0.379 4.698 4.320 -0.001 0.000 0.278 85 K C 1.381 178.130 176.600 0.247 0.000 1.048 85 K CA 1.353 57.815 56.287 0.291 0.000 1.088 85 K CB -0.197 32.541 32.500 0.398 0.000 0.884 85 K HN 2.296 nan 8.250 nan 0.000 0.478 86 G N 3.058 111.920 108.800 0.104 0.000 2.283 86 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.280 86 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.280 86 G C 0.575 175.464 174.900 -0.018 0.000 1.029 86 G CA 0.328 45.467 45.100 0.064 0.000 0.840 86 G HN 0.608 nan 8.290 nan 0.000 0.505 87 V N -0.496 119.285 119.914 -0.222 0.000 2.407 87 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 87 V C 2.748 178.656 176.094 -0.311 0.000 1.055 87 V CA 2.794 64.717 62.300 -0.628 0.000 1.049 87 V CB -0.113 31.195 31.823 -0.858 0.000 0.662 87 V HN 0.470 nan 8.190 nan 0.000 0.455 88 V N 0.519 120.340 119.914 -0.157 0.000 2.343 88 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 88 V C 2.761 178.832 176.094 -0.039 0.000 1.051 88 V CA 2.043 64.293 62.300 -0.082 0.000 1.036 88 V CB -1.308 30.495 31.823 -0.034 0.000 0.654 88 V HN 0.631 nan 8.190 nan 0.000 0.451 89 A N -0.754 122.058 122.820 -0.013 0.000 1.872 89 A HA -0.167 4.153 4.320 -0.001 0.000 0.214 89 A C 2.534 180.143 177.584 0.041 0.000 1.187 89 A CA 1.877 53.925 52.037 0.019 0.000 0.614 89 A CB -0.752 18.267 19.000 0.032 0.000 0.826 89 A HN 0.433 nan 8.150 nan 0.000 0.442 90 S N -0.360 115.381 115.700 0.068 0.000 2.368 90 S HA -0.061 4.409 4.470 -0.001 0.000 0.225 90 S C 2.184 176.877 174.600 0.155 0.000 1.030 90 S CA 1.568 59.855 58.200 0.145 0.000 0.999 90 S CB -0.478 62.910 63.200 0.314 0.000 0.844 90 S HN 0.774 nan 8.310 nan 0.000 0.459 91 A N 2.626 125.501 122.820 0.091 0.000 1.865 91 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 91 A C 2.261 179.908 177.584 0.104 0.000 1.191 91 A CA 1.388 53.497 52.037 0.121 0.000 0.623 91 A CB -0.690 18.246 19.000 -0.108 0.000 0.826 91 A HN 0.483 nan 8.150 nan 0.000 0.444 92 R N -0.967 119.552 120.500 0.031 0.000 2.083 92 R HA -0.153 4.186 4.340 -0.001 0.000 0.237 92 R C 2.083 178.404 176.300 0.035 0.000 1.137 92 R CA 1.466 57.576 56.100 0.017 0.000 0.951 92 R CB -1.463 28.840 30.300 0.005 0.000 0.851 92 R HN 0.509 nan 8.270 nan 0.000 0.434 93 L N 1.132 122.381 121.223 0.043 0.000 1.990 93 L HA -0.178 4.162 4.340 -0.001 0.000 0.213 93 L C 2.372 179.261 176.870 0.032 0.000 1.072 93 L CA 1.849 56.711 54.840 0.036 0.000 0.755 93 L CB -0.560 41.525 42.059 0.044 0.000 0.889 93 L HN 0.139 nan 8.230 nan 0.000 0.432 94 M N -1.522 118.110 119.600 0.053 0.000 2.213 94 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 94 M C 2.187 178.499 176.300 0.021 0.000 1.062 94 M CA 1.616 56.924 55.300 0.014 0.000 1.105 94 M CB -0.333 32.258 32.600 -0.015 0.000 1.385 94 M HN 0.284 nan 8.290 nan 0.000 0.417 95 I N -0.461 120.149 120.570 0.066 0.000 2.286 95 I HA -0.069 4.101 4.170 -0.001 0.000 0.245 95 I C 1.431 177.568 176.117 0.034 0.000 1.104 95 I CA 1.010 62.348 61.300 0.064 0.000 1.397 95 I CB -0.419 37.614 38.000 0.055 0.000 1.072 95 I HN 0.515 nan 8.210 nan 0.000 0.417 96 G N 0.234 109.046 108.800 0.019 0.000 2.378 96 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.198 96 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.198 96 G C -0.614 174.287 174.900 0.003 0.000 1.223 96 G CA -0.315 44.789 45.100 0.006 0.000 1.088 96 G HN 0.413 nan 8.290 nan 0.000 0.530 97 V N -2.711 117.201 119.914 -0.004 0.000 2.919 97 V HA 0.820 4.939 4.120 -0.001 0.000 0.316 97 V C 1.599 177.684 176.094 -0.015 0.000 1.077 97 V CA 0.813 63.109 62.300 -0.007 0.000 0.977 97 V CB 0.831 32.649 31.823 -0.008 0.000 1.039 97 V HN 1.618 nan 8.190 nan 0.000 0.441 98 T N 1.610 116.150 114.554 -0.023 0.000 2.572 98 T HA -0.286 4.064 4.350 -0.001 0.000 0.258 98 T C 0.985 175.653 174.700 -0.053 0.000 1.154 98 T CA 2.763 64.835 62.100 -0.047 0.000 1.157 98 T CB -0.656 68.173 68.868 -0.066 0.000 0.856 98 T HN 0.879 nan 8.240 nan 0.000 0.443 99 N N 2.081 120.753 118.700 -0.047 0.000 2.420 99 N HA 0.154 4.894 4.740 -0.001 0.000 0.262 99 N C -2.094 173.397 175.510 -0.031 0.000 1.144 99 N CA -2.127 50.896 53.050 -0.046 0.000 0.952 99 N CB 1.471 39.933 38.487 -0.041 0.000 1.081 99 N HN -0.015 nan 8.380 nan 0.000 0.480 100 P HA -0.113 nan 4.420 nan 0.000 0.216 100 P C 1.223 178.510 177.300 -0.022 0.000 1.150 100 P CA 1.127 64.218 63.100 -0.015 0.000 0.837 100 P CB 0.254 31.950 31.700 -0.007 0.000 0.786 101 L N -1.742 119.466 121.223 -0.025 0.000 2.353 101 L HA -0.093 4.246 4.340 -0.001 0.000 0.220 101 L C 2.055 178.910 176.870 -0.025 0.000 1.133 101 L CA 1.136 55.961 54.840 -0.026 0.000 0.798 101 L CB -0.777 41.267 42.059 -0.024 0.000 0.922 101 L HN -0.027 nan 8.230 nan 0.000 0.445 102 A N -1.436 121.370 122.820 -0.024 0.000 2.308 102 A HA 0.172 4.492 4.320 -0.001 0.000 0.217 102 A C 0.994 178.564 177.584 -0.022 0.000 1.216 102 A CA -0.122 51.902 52.037 -0.022 0.000 0.864 102 A CB 0.070 19.058 19.000 -0.019 0.000 0.902 102 A HN 0.217 nan 8.150 nan 0.000 0.499 103 S N 1.273 116.959 115.700 -0.024 0.000 2.499 103 S HA 0.539 5.009 4.470 -0.001 0.000 0.275 103 S C 0.582 175.161 174.600 -0.035 0.000 1.257 103 S CA -0.165 58.020 58.200 -0.025 0.000 1.050 103 S CB 1.116 64.304 63.200 -0.020 0.000 0.937 103 S HN 0.648 nan 8.310 nan 0.000 0.490 104 A N 5.024 127.824 122.820 -0.033 0.000 2.448 104 A HA 0.439 4.758 4.320 -0.001 0.000 0.239 104 A C -2.427 175.122 177.584 -0.058 0.000 1.080 104 A CA -1.146 50.866 52.037 -0.041 0.000 0.779 104 A CB -0.588 18.391 19.000 -0.034 0.000 1.026 104 A HN 0.485 nan 8.150 nan 0.000 0.499 105 P HA 0.378 nan 4.420 nan 0.000 0.271 105 P C 0.975 178.220 177.300 -0.091 0.000 1.216 105 P CA 1.417 64.461 63.100 -0.094 0.000 0.776 105 P CB 0.972 32.621 31.700 -0.084 0.000 0.881 106 G N 1.200 109.929 108.800 -0.118 0.000 2.339 106 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.209 106 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.209 106 G C 0.405 175.249 174.900 -0.093 0.000 1.015 106 G CA 0.228 45.267 45.100 -0.101 0.000 0.635 106 G HN 0.790 nan 8.290 nan 0.000 0.499 107 S N 0.423 116.075 115.700 -0.080 0.000 2.669 107 S HA 0.732 5.202 4.470 -0.001 0.000 0.270 107 S C 1.600 176.181 174.600 -0.033 0.000 1.225 107 S CA -0.159 58.011 58.200 -0.049 0.000 0.991 107 S CB 1.486 64.668 63.200 -0.030 0.000 0.987 107 S HN 0.353 nan 8.310 nan 0.000 0.552 108 I N 0.785 121.378 120.570 0.038 0.000 2.133 108 I HA -0.137 4.032 4.170 -0.001 0.000 0.238 108 I C 2.974 179.199 176.117 0.180 0.000 1.074 108 I CA 1.218 62.624 61.300 0.176 0.000 1.342 108 I CB -0.421 37.680 38.000 0.169 0.000 1.053 108 I HN 0.682 nan 8.210 nan 0.000 0.404 109 R N 0.752 121.312 120.500 0.100 0.000 2.120 109 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 109 R C 2.356 178.665 176.300 0.014 0.000 1.123 109 R CA 1.393 57.537 56.100 0.074 0.000 0.975 109 R CB -0.645 29.679 30.300 0.041 0.000 0.866 109 R HN 0.481 nan 8.270 nan 0.000 0.446 110 G N 0.981 109.763 108.800 -0.029 0.000 2.408 110 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 110 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 110 G C 0.853 175.669 174.900 -0.140 0.000 1.150 110 G CA 0.778 45.836 45.100 -0.071 0.000 0.776 110 G HN 0.220 nan 8.290 nan 0.000 0.542 111 D N -0.110 120.136 120.400 -0.257 0.000 2.183 111 D HA 0.052 4.692 4.640 -0.001 0.000 0.205 111 D C 1.678 177.610 176.300 -0.614 0.000 0.962 111 D CA 0.592 54.278 54.000 -0.523 0.000 0.849 111 D CB -0.066 40.211 40.800 -0.872 0.000 0.978 111 D HN 0.419 nan 8.370 nan 0.000 0.488 112 F N 0.187 120.127 119.950 -0.017 0.000 2.727 112 F HA 0.337 4.864 4.527 -0.000 0.000 0.302 112 F C 1.549 177.344 175.800 -0.007 0.000 1.107 112 F CA -0.371 57.623 58.000 -0.009 0.000 1.277 112 F CB 0.174 39.172 39.000 -0.004 0.000 1.079 112 F HN -0.214 nan 8.300 nan 0.000 0.594 113 G N -0.236 108.639 108.800 0.125 0.000 2.461 113 G HA2 0.477 4.437 3.960 -0.001 0.000 0.329 113 G HA3 0.477 4.437 3.960 -0.001 0.000 0.329 113 G C -0.103 174.811 174.900 0.024 0.000 1.170 113 G CA -0.053 45.091 45.100 0.073 0.000 0.935 113 G HN -0.005 nan 8.290 nan 0.000 0.492 114 V N -0.301 119.619 119.914 0.009 0.000 3.151 114 V HA 0.274 4.393 4.120 -0.001 0.000 0.235 114 V C -0.493 175.586 176.094 -0.025 0.000 1.501 114 V CA 0.770 63.065 62.300 -0.008 0.000 1.211 114 V CB 0.527 32.349 31.823 -0.003 0.000 1.049 114 V HN 0.671 nan 8.190 nan 0.000 0.455 115 D N -0.720 119.658 120.400 -0.036 0.000 2.278 115 D HA 0.410 5.050 4.640 -0.001 0.000 0.245 115 D C 1.053 177.304 176.300 -0.081 0.000 1.052 115 D CA 0.138 54.102 54.000 -0.060 0.000 0.834 115 D CB 2.247 43.004 40.800 -0.071 0.000 1.194 115 D HN -0.005 nan 8.370 nan 0.000 0.481 116 V N 3.147 123.006 119.914 -0.092 0.000 2.594 116 V HA -0.024 4.095 4.120 -0.001 0.000 0.253 116 V C 2.305 178.302 176.094 -0.161 0.000 1.069 116 V CA 1.856 64.085 62.300 -0.119 0.000 1.082 116 V CB -0.872 30.868 31.823 -0.139 0.000 0.680 116 V HN 0.743 nan 8.190 nan 0.000 0.469 117 G N 0.304 108.999 108.800 -0.175 0.000 2.422 117 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.218 117 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.218 117 G C 1.113 175.793 174.900 -0.366 0.000 1.140 117 G CA 0.140 45.090 45.100 -0.250 0.000 0.775 117 G HN 0.451 nan 8.290 nan 0.000 0.545 118 R N 1.070 121.411 120.500 -0.265 0.000 2.724 118 R HA 0.130 4.470 4.340 -0.001 0.000 0.284 118 R C -0.408 175.847 176.300 -0.075 0.000 1.481 118 R CA -0.371 55.587 56.100 -0.236 0.000 1.652 118 R CB 0.326 30.522 30.300 -0.174 0.000 1.175 118 R HN 0.388 nan 8.270 nan 0.000 0.613 119 N N 1.558 120.232 118.700 -0.043 0.000 2.376 119 N HA 0.054 4.794 4.740 -0.001 0.000 0.249 119 N C 0.817 176.365 175.510 0.065 0.000 1.140 119 N CA -0.410 52.647 53.050 0.011 0.000 0.870 119 N CB -0.193 38.287 38.487 -0.013 0.000 1.124 119 N HN 0.463 nan 8.380 nan 0.000 0.505 120 I N -1.662 118.962 120.570 0.090 0.000 4.318 120 I HA -0.393 3.776 4.170 -0.001 0.000 0.080 120 I C 0.471 176.649 176.117 0.102 0.000 0.575 120 I CA 1.945 63.304 61.300 0.099 0.000 1.064 120 I CB -0.810 37.237 38.000 0.079 0.000 0.950 120 I HN 0.469 nan 8.210 nan 0.000 0.178 121 I N -1.592 119.038 120.570 0.100 0.000 3.074 121 I HA 0.517 4.687 4.170 -0.001 0.000 0.310 121 I C -0.741 175.449 176.117 0.123 0.000 1.153 121 I CA -0.793 60.562 61.300 0.092 0.000 0.993 121 I CB 2.186 40.227 38.000 0.067 0.000 1.237 121 I HN 0.219 nan 8.210 nan 0.000 0.443 122 H N 3.288 122.378 119.070 0.034 0.000 2.600 122 H HA 0.774 5.329 4.556 -0.000 0.000 0.357 122 H C -1.016 174.318 175.328 0.010 0.000 1.106 122 H CA -0.345 55.754 56.048 0.085 0.000 1.193 122 H CB 2.056 31.931 29.762 0.188 0.000 1.594 122 H HN 0.704 nan 8.280 nan 0.000 0.526 123 G N 2.257 110.554 108.800 -0.838 0.000 2.617 123 G HA2 0.394 4.354 3.960 -0.001 0.000 0.306 123 G HA3 0.394 4.354 3.960 -0.001 0.000 0.306 123 G C -1.068 173.543 174.900 -0.482 0.000 1.360 123 G CA -0.857 43.965 45.100 -0.464 0.000 0.983 123 G HN 0.678 nan 8.290 nan 0.000 0.496 124 S N 0.376 116.049 115.700 -0.045 0.000 2.549 124 S HA 0.106 4.575 4.470 -0.001 0.000 0.286 124 S C 1.182 175.815 174.600 0.055 0.000 1.314 124 S CA 0.331 58.628 58.200 0.163 0.000 1.062 124 S CB 1.280 64.620 63.200 0.233 0.000 0.865 124 S HN 0.820 nan 8.310 nan 0.000 0.498 125 D N 0.883 121.343 120.400 0.100 0.000 2.249 125 D HA -0.002 4.638 4.640 -0.001 0.000 0.205 125 D C 0.560 176.897 176.300 0.060 0.000 0.962 125 D CA 0.417 54.459 54.000 0.070 0.000 0.860 125 D CB 0.013 40.872 40.800 0.097 0.000 0.955 125 D HN 0.432 nan 8.370 nan 0.000 0.505 126 S N -1.505 114.239 115.700 0.072 0.000 2.556 126 S HA 0.383 4.852 4.470 -0.001 0.000 0.271 126 S C 0.677 175.310 174.600 0.055 0.000 1.135 126 S CA -0.695 57.537 58.200 0.054 0.000 0.858 126 S CB 1.773 65.005 63.200 0.053 0.000 1.114 126 S HN -0.139 nan 8.310 nan 0.000 0.468 127 V N 1.382 121.318 119.914 0.038 0.000 2.546 127 V HA -0.184 3.936 4.120 -0.001 0.000 0.254 127 V C 2.300 178.420 176.094 0.043 0.000 1.076 127 V CA 2.394 64.714 62.300 0.033 0.000 1.087 127 V CB -1.294 30.542 31.823 0.020 0.000 0.674 127 V HN 0.870 nan 8.190 nan 0.000 0.470 128 E N 0.383 120.611 120.200 0.046 0.000 2.047 128 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 128 E C 2.411 179.049 176.600 0.063 0.000 0.987 128 E CA 1.572 58.000 56.400 0.046 0.000 0.799 128 E CB -0.509 29.215 29.700 0.040 0.000 0.752 128 E HN 0.566 nan 8.360 nan 0.000 0.449 129 S N 0.563 116.313 115.700 0.084 0.000 2.453 129 S HA 0.006 4.476 4.470 -0.001 0.000 0.231 129 S C 1.898 176.583 174.600 0.143 0.000 1.005 129 S CA 0.605 58.876 58.200 0.118 0.000 0.949 129 S CB -0.148 63.143 63.200 0.152 0.000 0.774 129 S HN 0.368 nan 8.310 nan 0.000 0.510 130 A N 3.227 126.122 122.820 0.124 0.000 1.828 130 A HA -0.163 4.157 4.320 -0.001 0.000 0.215 130 A C 1.838 179.484 177.584 0.103 0.000 1.203 130 A CA 1.683 53.800 52.037 0.133 0.000 0.614 130 A CB -1.140 17.910 19.000 0.084 0.000 0.844 130 A HN 0.593 nan 8.150 nan 0.000 0.445 131 N N -0.840 117.901 118.700 0.068 0.000 2.184 131 N HA -0.241 4.499 4.740 -0.001 0.000 0.190 131 N C 2.004 177.545 175.510 0.051 0.000 1.011 131 N CA 1.484 54.564 53.050 0.050 0.000 0.867 131 N CB -0.198 38.310 38.487 0.035 0.000 0.993 131 N HN 0.599 nan 8.380 nan 0.000 0.433 132 R N 1.525 122.060 120.500 0.059 0.000 2.055 132 R HA -0.045 4.295 4.340 -0.001 0.000 0.226 132 R C 1.786 178.121 176.300 0.058 0.000 1.135 132 R CA 1.164 57.296 56.100 0.052 0.000 0.959 132 R CB -0.009 30.325 30.300 0.055 0.000 0.854 132 R HN 0.197 nan 8.270 nan 0.000 0.431 133 E N 0.433 120.677 120.200 0.074 0.000 2.085 133 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 133 E C 2.015 178.574 176.600 -0.068 0.000 0.994 133 E CA 1.753 58.167 56.400 0.024 0.000 0.801 133 E CB -0.128 29.577 29.700 0.009 0.000 0.743 133 E HN 0.405 nan 8.360 nan 0.000 0.453 134 I N 0.944 121.522 120.570 0.012 0.000 2.099 134 I HA -0.292 3.878 4.170 -0.001 0.000 0.239 134 I C 2.448 178.665 176.117 0.167 0.000 1.066 134 I CA 1.189 62.556 61.300 0.110 0.000 1.324 134 I CB -0.376 37.673 38.000 0.081 0.000 1.037 134 I HN 0.075 nan 8.210 nan 0.000 0.401 135 A N 0.010 122.887 122.820 0.095 0.000 2.186 135 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 135 A C 2.278 179.884 177.584 0.037 0.000 1.159 135 A CA 1.362 53.441 52.037 0.071 0.000 0.680 135 A CB -0.640 18.384 19.000 0.039 0.000 0.787 135 A HN 0.512 nan 8.150 nan 0.000 0.467 136 L N -2.881 118.357 121.223 0.024 0.000 2.200 136 L HA 0.056 4.395 4.340 -0.001 0.000 0.200 136 L C 2.046 178.782 176.870 -0.223 0.000 1.072 136 L CA 0.658 55.428 54.840 -0.117 0.000 0.787 136 L CB -0.050 41.923 42.059 -0.144 0.000 0.957 136 L HN 0.595 nan 8.230 nan 0.000 0.459 137 W N -0.920 120.280 121.300 -0.167 0.000 2.812 137 W HA 0.137 4.796 4.660 -0.000 0.000 0.263 137 W C -0.037 176.348 176.519 -0.223 0.000 1.284 137 W CA -0.334 56.893 57.345 -0.197 0.000 1.430 137 W CB 0.137 29.469 29.460 -0.213 0.000 1.088 137 W HN -0.126 nan 8.180 nan 0.000 0.623 138 F N 1.516 121.540 119.950 0.123 0.000 2.507 138 F HA 0.347 4.873 4.527 -0.001 0.000 0.328 138 F C 0.470 176.291 175.800 0.034 0.000 1.136 138 F CA -1.645 56.408 58.000 0.088 0.000 0.930 138 F CB 0.967 40.031 39.000 0.106 0.000 1.166 138 F HN -0.552 nan 8.300 nan 0.000 0.436 139 K N 5.183 125.676 120.400 0.155 0.000 2.412 139 K HA 0.090 4.409 4.320 -0.001 0.000 0.281 139 K C -1.578 175.102 176.600 0.133 0.000 1.027 139 K CA -1.239 55.104 56.287 0.093 0.000 0.989 139 K CB 0.736 33.264 32.500 0.047 0.000 0.935 139 K HN 0.271 nan 8.250 nan 0.000 0.475 140 P HA -0.261 nan 4.420 nan 0.000 0.218 140 P C 0.777 178.117 177.300 0.067 0.000 1.146 140 P CA 1.555 64.699 63.100 0.073 0.000 0.820 140 P CB 0.182 31.908 31.700 0.043 0.000 0.778 141 E N 1.146 121.385 120.200 0.064 0.000 2.153 141 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 141 E C 1.340 177.984 176.600 0.072 0.000 0.988 141 E CA 0.961 57.393 56.400 0.053 0.000 0.811 141 E CB -0.916 28.808 29.700 0.041 0.000 0.746 141 E HN 0.372 nan 8.360 nan 0.000 0.466 142 E N 0.817 121.091 120.200 0.125 0.000 2.512 142 E HA 0.116 4.466 4.350 -0.001 0.000 0.195 142 E C -0.112 176.574 176.600 0.142 0.000 1.083 142 E CA 0.058 56.566 56.400 0.180 0.000 0.873 142 E CB 0.018 29.914 29.700 0.326 0.000 0.897 142 E HN 0.321 nan 8.360 nan 0.000 0.514 143 L N 1.399 122.657 121.223 0.058 0.000 2.365 143 L HA 0.365 4.705 4.340 -0.001 0.000 0.273 143 L C -0.044 176.813 176.870 -0.021 0.000 1.000 143 L CA -1.020 53.802 54.840 -0.030 0.000 0.819 143 L CB 1.789 43.804 42.059 -0.073 0.000 1.284 143 L HN -0.021 nan 8.230 nan 0.000 0.418 144 L N 2.363 123.563 121.223 -0.038 0.000 2.559 144 L HA -0.012 4.328 4.340 -0.001 0.000 0.274 144 L C 1.261 178.120 176.870 -0.018 0.000 1.205 144 L CA 0.144 54.970 54.840 -0.023 0.000 0.907 144 L CB 0.481 42.523 42.059 -0.027 0.000 1.153 144 L HN 0.794 nan 8.230 nan 0.000 0.490 145 T N 0.651 115.201 114.554 -0.007 0.000 3.035 145 T HA -0.052 4.298 4.350 -0.001 0.000 0.268 145 T C 0.507 175.204 174.700 -0.006 0.000 1.109 145 T CA 0.701 62.798 62.100 -0.005 0.000 1.119 145 T CB -0.176 68.692 68.868 0.000 0.000 0.900 145 T HN 0.791 nan 8.240 nan 0.000 0.503 146 E N -0.462 119.736 120.200 -0.004 0.000 2.429 146 E HA 0.662 5.012 4.350 -0.001 0.000 0.276 146 E C -1.965 174.636 176.600 0.002 0.000 0.953 146 E CA -1.083 55.316 56.400 -0.001 0.000 0.787 146 E CB 2.135 31.837 29.700 0.002 0.000 1.307 146 E HN -0.083 nan 8.360 nan 0.000 0.458 147 V N 1.114 121.033 119.914 0.008 0.000 2.891 147 V HA 0.417 4.537 4.120 -0.001 0.000 0.304 147 V C -1.339 174.775 176.094 0.033 0.000 1.171 147 V CA -0.771 61.542 62.300 0.022 0.000 0.943 147 V CB 2.232 34.071 31.823 0.027 0.000 1.037 147 V HN 0.728 nan 8.190 nan 0.000 0.427 148 K N 6.407 126.835 120.400 0.047 0.000 2.616 148 K HA 0.586 4.906 4.320 -0.001 0.000 0.241 148 K C -2.593 174.059 176.600 0.087 0.000 0.961 148 K CA -1.230 55.092 56.287 0.058 0.000 0.942 148 K CB 2.049 34.574 32.500 0.042 0.000 1.153 148 K HN 0.566 nan 8.250 nan 0.000 0.452 149 P HA 0.126 nan 4.420 nan 0.000 0.278 149 P C -0.776 176.601 177.300 0.129 0.000 1.258 149 P CA -0.680 62.524 63.100 0.173 0.000 0.811 149 P CB 0.631 32.537 31.700 0.344 0.000 1.063 150 N N 2.310 121.059 118.700 0.082 0.000 2.365 150 N HA -0.048 4.692 4.740 -0.001 0.000 0.265 150 N C -1.198 174.347 175.510 0.058 0.000 1.288 150 N CA -1.137 51.939 53.050 0.043 0.000 0.869 150 N CB 0.118 38.606 38.487 0.001 0.000 1.071 150 N HN 0.229 nan 8.380 nan 0.000 0.480 151 P HA -0.131 nan 4.420 nan 0.000 0.223 151 P C 0.205 177.532 177.300 0.045 0.000 1.144 151 P CA 1.046 64.188 63.100 0.069 0.000 0.783 151 P CB 0.312 32.041 31.700 0.049 0.000 0.771 152 N N -0.773 117.931 118.700 0.008 0.000 2.461 152 N HA 0.006 4.745 4.740 -0.001 0.000 0.188 152 N C 1.353 176.821 175.510 -0.070 0.000 1.134 152 N CA 0.294 53.331 53.050 -0.021 0.000 0.878 152 N CB -0.025 38.444 38.487 -0.029 0.000 0.972 152 N HN 0.158 nan 8.380 nan 0.000 0.456 153 L N -0.339 120.818 121.223 -0.109 0.000 2.102 153 L HA 0.083 4.423 4.340 -0.001 0.000 0.202 153 L C 0.200 176.825 176.870 -0.409 0.000 1.076 153 L CA 1.280 55.925 54.840 -0.325 0.000 0.761 153 L CB -0.354 41.408 42.059 -0.496 0.000 0.921 153 L HN 0.030 nan 8.230 nan 0.000 0.444 154 Y N -1.121 119.184 120.300 0.008 0.000 2.630 154 Y HA 0.454 5.004 4.550 -0.001 0.000 0.337 154 Y C 0.529 176.436 175.900 0.012 0.000 1.051 154 Y CA -1.538 56.571 58.100 0.015 0.000 1.121 154 Y CB 0.818 39.295 38.460 0.028 0.000 1.299 154 Y HN 0.017 nan 8.280 nan 0.000 0.498 155 E N 0.000 120.320 120.200 0.200 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 155 E CA 0.000 56.465 56.400 0.109 0.000 0.976 155 E CB 0.000 29.745 29.700 0.076 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440