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 3m5x_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPGXXX XXXXPGETLR FADAAIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESIK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.312 176.300 0.020 0.000 0.893 5 R CA 0.000 56.123 56.100 0.039 0.000 0.921 5 R CB 0.000 30.332 30.300 0.054 0.000 0.687 6 V N 1.913 121.830 119.914 0.004 0.000 2.992 6 V HA -0.007 4.116 4.120 0.004 0.000 0.250 6 V C 1.003 177.079 176.094 -0.030 0.000 1.090 6 V CA 2.056 64.349 62.300 -0.011 0.000 1.101 6 V CB 0.205 32.023 31.823 -0.009 0.000 0.743 6 V HN 0.845 nan 8.190 nan 0.000 0.468 7 D N 0.718 121.101 120.400 -0.029 0.000 2.340 7 D HA 0.014 4.656 4.640 0.004 0.000 0.220 7 D C 0.613 176.866 176.300 -0.079 0.000 1.039 7 D CA 0.803 54.775 54.000 -0.047 0.000 0.866 7 D CB -0.224 40.556 40.800 -0.034 0.000 0.913 7 D HN 0.458 nan 8.370 nan 0.000 0.523 8 V N -1.517 118.346 119.914 -0.087 0.000 2.850 8 V HA 0.556 4.678 4.120 0.004 0.000 0.315 8 V C 0.622 176.537 176.094 -0.298 0.000 1.064 8 V CA -1.401 60.785 62.300 -0.191 0.000 0.979 8 V CB 1.633 33.394 31.823 -0.103 0.000 1.039 8 V HN 0.126 nan 8.190 nan 0.000 0.452 9 M N 1.135 120.411 119.600 -0.541 0.000 2.250 9 M HA 0.421 4.903 4.480 0.004 0.000 0.325 9 M C -0.650 175.434 176.300 -0.359 0.000 1.084 9 M CA 0.522 55.556 55.300 -0.442 0.000 1.161 9 M CB -0.039 32.302 32.600 -0.432 0.000 1.481 9 M HN 0.601 nan 8.290 nan 0.000 0.449 10 D N 2.708 123.019 120.400 -0.148 0.000 2.329 10 D HA 0.439 5.081 4.640 0.004 0.000 0.232 10 D C -1.024 175.288 176.300 0.019 0.000 1.088 10 D CA -0.253 53.730 54.000 -0.028 0.000 0.835 10 D CB 1.840 42.635 40.800 -0.007 0.000 1.078 10 D HN 0.449 nan 8.370 nan 0.000 0.495 11 V N 4.120 124.100 119.914 0.111 0.000 2.370 11 V HA 0.207 4.329 4.120 0.004 0.000 0.279 11 V C 0.627 176.784 176.094 0.104 0.000 1.029 11 V CA -0.739 61.640 62.300 0.132 0.000 0.870 11 V CB 1.501 33.467 31.823 0.238 0.000 0.984 11 V HN 0.527 nan 8.190 nan 0.000 0.451 12 M N 5.936 125.581 119.600 0.076 0.000 2.284 12 M HA 0.081 4.563 4.480 0.004 0.000 0.351 12 M C 0.872 177.218 176.300 0.078 0.000 1.443 12 M CA 0.650 55.990 55.300 0.067 0.000 1.031 12 M CB -0.293 32.340 32.600 0.055 0.000 1.893 12 M HN 0.836 nan 8.290 nan 0.000 0.456 13 N N 3.669 122.413 118.700 0.074 0.000 2.713 13 N HA -0.235 4.508 4.740 0.004 0.000 0.251 13 N C -0.509 175.040 175.510 0.065 0.000 1.117 13 N CA 1.457 54.550 53.050 0.072 0.000 0.770 13 N CB -1.134 37.407 38.487 0.090 0.000 1.137 13 N HN 0.903 nan 8.380 nan 0.000 0.566 14 R N -2.493 118.054 120.500 0.079 0.000 3.627 14 R HA -0.215 4.127 4.340 0.004 0.000 0.281 14 R C -0.462 175.873 176.300 0.058 0.000 1.140 14 R CA 0.980 57.127 56.100 0.078 0.000 0.761 14 R CB -1.554 28.778 30.300 0.054 0.000 1.181 14 R HN 0.295 nan 8.270 nan 0.000 0.472 15 L N 0.854 122.114 121.223 0.062 0.000 2.404 15 L HA 0.518 4.861 4.340 0.004 0.000 0.272 15 L C -0.583 176.314 176.870 0.045 0.000 0.980 15 L CA -0.581 54.285 54.840 0.043 0.000 0.836 15 L CB 1.591 43.672 42.059 0.037 0.000 1.238 15 L HN 0.093 nan 8.230 nan 0.000 0.408 16 I N 5.188 125.777 120.570 0.031 0.000 2.354 16 I HA 0.307 4.480 4.170 0.004 0.000 0.292 16 I C -0.580 175.541 176.117 0.007 0.000 0.989 16 I CA -0.904 60.405 61.300 0.016 0.000 1.188 16 I CB 1.788 39.787 38.000 -0.001 0.000 1.342 16 I HN 0.472 nan 8.210 nan 0.000 0.457 17 L N 7.192 128.419 121.223 0.006 0.000 2.313 17 L HA 0.467 4.809 4.340 0.004 0.000 0.282 17 L C 0.367 177.244 176.870 0.012 0.000 1.092 17 L CA 0.094 54.948 54.840 0.024 0.000 0.831 17 L CB 0.840 42.919 42.059 0.033 0.000 1.159 17 L HN 0.689 nan 8.230 nan 0.000 0.442 18 A N 6.310 129.162 122.820 0.053 0.000 2.539 18 A HA 0.389 4.711 4.320 0.004 0.000 0.306 18 A C 0.113 177.760 177.584 0.104 0.000 1.392 18 A CA -0.464 51.606 52.037 0.054 0.000 1.060 18 A CB -0.504 18.545 19.000 0.083 0.000 1.134 18 A HN 0.772 nan 8.150 nan 0.000 0.542 19 M N 3.090 122.679 119.600 -0.019 0.000 2.725 19 M HA 0.242 4.724 4.480 0.004 0.000 0.322 19 M C -0.582 175.612 176.300 -0.176 0.000 1.393 19 M CA -0.646 54.602 55.300 -0.088 0.000 1.452 19 M CB -0.382 32.176 32.600 -0.069 0.000 1.242 19 M HN 0.509 nan 8.290 nan 0.000 0.487 20 D N 3.146 123.337 120.400 -0.347 0.000 2.369 20 D HA 0.162 4.805 4.640 0.004 0.000 0.211 20 D C 0.226 176.324 176.300 -0.337 0.000 1.077 20 D CA 0.258 54.103 54.000 -0.259 0.000 0.842 20 D CB 0.124 40.881 40.800 -0.073 0.000 0.947 20 D HN 0.487 nan 8.370 nan 0.000 0.509 21 L N 0.411 121.339 121.223 -0.492 0.000 2.467 21 L HA 0.158 4.500 4.340 0.004 0.000 0.270 21 L C 1.662 178.472 176.870 -0.101 0.000 1.205 21 L CA 0.117 54.788 54.840 -0.283 0.000 0.828 21 L CB 0.691 42.599 42.059 -0.252 0.000 1.101 21 L HN -0.220 nan 8.230 nan 0.000 0.479 22 M N 0.554 120.126 119.600 -0.047 0.000 2.337 22 M HA 0.097 4.579 4.480 0.004 0.000 0.256 22 M C 0.356 176.665 176.300 0.015 0.000 1.075 22 M CA 0.139 55.437 55.300 -0.002 0.000 1.024 22 M CB 0.208 32.809 32.600 0.003 0.000 1.429 22 M HN 0.520 nan 8.290 nan 0.000 0.497 23 N N 1.697 120.402 118.700 0.008 0.000 2.422 23 N HA 0.133 4.876 4.740 0.004 0.000 0.266 23 N C 0.580 176.106 175.510 0.027 0.000 1.007 23 N CA 0.041 53.102 53.050 0.017 0.000 0.941 23 N CB 1.413 39.907 38.487 0.012 0.000 1.115 23 N HN 0.231 nan 8.380 nan 0.000 0.492 24 R N 3.504 124.022 120.500 0.030 0.000 2.096 24 R HA -0.167 4.175 4.340 0.004 0.000 0.240 24 R C 0.369 176.667 176.300 -0.002 0.000 1.139 24 R CA 1.849 57.963 56.100 0.023 0.000 0.952 24 R CB 0.001 30.309 30.300 0.013 0.000 0.854 24 R HN 0.598 nan 8.270 nan 0.000 0.436 25 D N 0.627 121.027 120.400 0.001 0.000 2.104 25 D HA -0.163 4.479 4.640 0.004 0.000 0.194 25 D C 1.543 177.850 176.300 0.011 0.000 0.994 25 D CA 1.435 55.436 54.000 0.001 0.000 0.830 25 D CB -0.463 40.340 40.800 0.005 0.000 0.959 25 D HN 0.330 nan 8.370 nan 0.000 0.452 26 D N 0.598 121.008 120.400 0.016 0.000 2.117 26 D HA -0.077 4.565 4.640 0.004 0.000 0.197 26 D C 2.066 178.383 176.300 0.029 0.000 0.987 26 D CA 1.317 55.331 54.000 0.024 0.000 0.829 26 D CB -0.389 40.422 40.800 0.019 0.000 0.961 26 D HN 0.148 nan 8.370 nan 0.000 0.460 27 A N 0.741 123.583 122.820 0.036 0.000 1.858 27 A HA -0.129 4.193 4.320 0.004 0.000 0.216 27 A C 2.394 180.016 177.584 0.064 0.000 1.190 27 A CA 1.027 53.121 52.037 0.095 0.000 0.617 27 A CB -0.867 18.256 19.000 0.205 0.000 0.827 27 A HN 0.201 nan 8.150 nan 0.000 0.443 28 L N -1.069 120.130 121.223 -0.040 0.000 2.046 28 L HA -0.194 4.149 4.340 0.004 0.000 0.208 28 L C 2.813 179.725 176.870 0.069 0.000 1.077 28 L CA 1.842 56.665 54.840 -0.028 0.000 0.747 28 L CB -0.524 41.508 42.059 -0.046 0.000 0.896 28 L HN 0.515 nan 8.230 nan 0.000 0.432 29 R N 0.225 120.753 120.500 0.046 0.000 2.070 29 R HA -0.155 4.188 4.340 0.004 0.000 0.233 29 R C 2.226 178.532 176.300 0.010 0.000 1.137 29 R CA 1.831 57.958 56.100 0.044 0.000 0.945 29 R CB -0.352 29.971 30.300 0.039 0.000 0.845 29 R HN 0.104 nan 8.270 nan 0.000 0.430 30 V N 0.702 120.626 119.914 0.016 0.000 2.332 30 V HA -0.248 3.874 4.120 0.004 0.000 0.248 30 V C 2.263 178.328 176.094 -0.048 0.000 1.055 30 V CA 2.376 64.688 62.300 0.020 0.000 1.038 30 V CB -0.614 31.256 31.823 0.077 0.000 0.651 30 V HN 0.529 nan 8.190 nan 0.000 0.450 31 T N 0.260 114.743 114.554 -0.118 0.000 2.746 31 T HA -0.104 4.248 4.350 0.004 0.000 0.267 31 T C 1.948 176.265 174.700 -0.639 0.000 1.039 31 T CA 1.489 63.410 62.100 -0.299 0.000 1.142 31 T CB -0.711 68.026 68.868 -0.217 0.000 0.866 31 T HN 0.620 nan 8.240 nan 0.000 0.444 32 G N 1.472 109.798 108.800 -0.791 0.000 2.469 32 G HA2 -0.238 3.724 3.960 0.004 0.000 0.219 32 G HA3 -0.238 3.724 3.960 0.004 0.000 0.219 32 G C 1.422 176.240 174.900 -0.137 0.000 1.150 32 G CA 0.734 45.566 45.100 -0.446 0.000 0.763 32 G HN 0.533 nan 8.290 nan 0.000 0.561 33 E N -0.173 119.983 120.200 -0.074 0.000 2.274 33 E HA -0.032 4.320 4.350 0.004 0.000 0.194 33 E C 2.384 179.016 176.600 0.053 0.000 0.996 33 E CA 1.096 57.503 56.400 0.011 0.000 0.840 33 E CB 0.061 29.780 29.700 0.031 0.000 0.772 33 E HN 0.541 nan 8.360 nan 0.000 0.491 34 V N -1.527 118.400 119.914 0.022 0.000 3.528 34 V HA 0.252 4.374 4.120 0.004 0.000 0.294 34 V C 1.727 177.870 176.094 0.082 0.000 1.404 34 V CA -0.122 62.258 62.300 0.134 0.000 1.065 34 V CB 0.450 32.333 31.823 0.099 0.000 0.904 34 V HN -0.057 nan 8.190 nan 0.000 0.435 35 R N 2.174 122.655 120.500 -0.033 0.000 2.159 35 R HA -0.119 4.223 4.340 0.004 0.000 0.237 35 R C 1.975 178.245 176.300 -0.050 0.000 1.131 35 R CA 2.078 58.156 56.100 -0.037 0.000 0.982 35 R CB -0.720 29.565 30.300 -0.025 0.000 0.868 35 R HN 0.763 nan 8.270 nan 0.000 0.453 36 E N -1.386 118.725 120.200 -0.149 0.000 2.418 36 E HA -0.176 4.176 4.350 0.004 0.000 0.197 36 E C 0.385 176.723 176.600 -0.436 0.000 1.026 36 E CA 0.856 57.054 56.400 -0.337 0.000 0.862 36 E CB 0.114 29.495 29.700 -0.532 0.000 0.799 36 E HN 0.492 nan 8.360 nan 0.000 0.518 37 Y N -0.891 119.411 120.300 0.003 0.000 2.526 37 Y HA 0.367 4.919 4.550 0.003 0.000 0.265 37 Y C 0.526 176.430 175.900 0.007 0.000 1.092 37 Y CA -0.109 57.993 58.100 0.005 0.000 1.277 37 Y CB 1.082 39.542 38.460 -0.000 0.000 1.228 37 Y HN -0.134 nan 8.280 nan 0.000 0.507 38 I N 1.063 121.715 120.570 0.137 0.000 2.533 38 I HA 0.192 4.364 4.170 0.004 0.000 0.290 38 I C -0.520 175.630 176.117 0.055 0.000 1.056 38 I CA -0.507 60.846 61.300 0.089 0.000 1.057 38 I CB 2.106 40.153 38.000 0.077 0.000 1.240 38 I HN 0.005 nan 8.210 nan 0.000 0.423 39 D N 2.107 122.538 120.400 0.052 0.000 2.433 39 D HA 0.075 4.718 4.640 0.004 0.000 0.211 39 D C -0.074 176.252 176.300 0.043 0.000 1.114 39 D CA 0.091 54.120 54.000 0.049 0.000 0.837 39 D CB 0.694 41.521 40.800 0.044 0.000 0.984 39 D HN 0.300 nan 8.370 nan 0.000 0.505 40 T N 0.403 114.977 114.554 0.033 0.000 2.881 40 T HA 0.520 4.872 4.350 0.004 0.000 0.291 40 T C -0.775 173.913 174.700 -0.020 0.000 0.990 40 T CA -0.562 61.545 62.100 0.011 0.000 0.976 40 T CB 2.322 71.207 68.868 0.029 0.000 0.970 40 T HN -0.138 nan 8.240 nan 0.000 0.438 41 V N 3.517 123.393 119.914 -0.064 0.000 2.540 41 V HA 0.510 4.633 4.120 0.004 0.000 0.302 41 V C -0.023 175.957 176.094 -0.190 0.000 1.035 41 V CA -1.011 61.218 62.300 -0.118 0.000 0.873 41 V CB 1.999 33.732 31.823 -0.150 0.000 0.992 41 V HN 0.730 nan 8.190 nan 0.000 0.428 42 K N 5.045 125.339 120.400 -0.177 0.000 2.234 42 K HA 0.586 4.908 4.320 0.004 0.000 0.277 42 K C -1.225 175.243 176.600 -0.221 0.000 1.038 42 K CA -0.512 55.649 56.287 -0.209 0.000 0.888 42 K CB 0.793 33.191 32.500 -0.170 0.000 1.091 42 K HN 0.476 nan 8.250 nan 0.000 0.467 43 I N 3.185 123.597 120.570 -0.264 0.000 2.509 43 I HA 0.398 4.571 4.170 0.004 0.000 0.293 43 I C 0.634 176.674 176.117 -0.128 0.000 1.020 43 I CA -0.496 60.669 61.300 -0.225 0.000 1.088 43 I CB 1.450 39.268 38.000 -0.303 0.000 1.267 43 I HN 0.846 nan 8.210 nan 0.000 0.430 44 G N 3.721 112.507 108.800 -0.024 0.000 2.932 44 G HA2 0.405 4.367 3.960 0.004 0.000 0.283 44 G HA3 0.405 4.367 3.960 0.004 0.000 0.283 44 G C 0.265 175.240 174.900 0.125 0.000 1.336 44 G CA -0.253 44.876 45.100 0.049 0.000 1.056 44 G HN 0.568 nan 8.290 nan 0.000 0.522 45 Y N 0.347 120.709 120.300 0.104 0.000 2.274 45 Y HA -0.081 4.472 4.550 0.004 0.000 0.290 45 Y C 0.100 175.979 175.900 -0.034 0.000 1.145 45 Y CA 1.210 59.267 58.100 -0.071 0.000 1.203 45 Y CB -0.539 37.822 38.460 -0.164 0.000 0.984 45 Y HN 0.330 nan 8.280 nan 0.000 0.533 46 P HA -0.244 nan 4.420 nan 0.000 0.215 46 P C 1.627 178.967 177.300 0.066 0.000 1.157 46 P CA 1.379 64.525 63.100 0.076 0.000 0.874 46 P CB -0.041 31.686 31.700 0.046 0.000 0.790 47 L N -0.118 121.148 121.223 0.071 0.000 2.044 47 L HA -0.089 4.253 4.340 0.004 0.000 0.205 47 L C 2.214 179.149 176.870 0.109 0.000 1.075 47 L CA 1.678 56.566 54.840 0.081 0.000 0.747 47 L CB -1.380 40.730 42.059 0.084 0.000 0.903 47 L HN -0.109 nan 8.230 nan 0.000 0.435 48 V N -2.742 117.256 119.914 0.139 0.000 2.548 48 V HA -0.167 3.955 4.120 0.004 0.000 0.249 48 V C 2.317 178.470 176.094 0.099 0.000 1.055 48 V CA 1.625 64.014 62.300 0.149 0.000 1.065 48 V CB -0.918 31.035 31.823 0.217 0.000 0.681 48 V HN 0.428 nan 8.190 nan 0.000 0.462 49 L N 0.565 121.836 121.223 0.080 0.000 2.156 49 L HA -0.045 4.298 4.340 0.004 0.000 0.208 49 L C 2.794 179.675 176.870 0.017 0.000 1.095 49 L CA 1.592 56.441 54.840 0.015 0.000 0.770 49 L CB -0.607 41.431 42.059 -0.035 0.000 0.914 49 L HN 0.338 nan 8.230 nan 0.000 0.439 50 S N -0.703 115.017 115.700 0.033 0.000 2.387 50 S HA -0.073 4.399 4.470 0.004 0.000 0.226 50 S C 1.630 176.249 174.600 0.033 0.000 1.026 50 S CA 0.984 59.200 58.200 0.027 0.000 0.972 50 S CB 0.064 63.281 63.200 0.029 0.000 0.814 50 S HN 0.397 nan 8.310 nan 0.000 0.477 51 E N -0.204 120.026 120.200 0.051 0.000 2.514 51 E HA 0.336 4.688 4.350 0.004 0.000 0.215 51 E C 0.751 177.386 176.600 0.058 0.000 0.946 51 E CA 0.318 56.750 56.400 0.054 0.000 1.038 51 E CB 1.062 30.804 29.700 0.070 0.000 1.069 51 E HN 0.402 nan 8.360 nan 0.000 0.503 52 G N 1.665 110.504 108.800 0.065 0.000 2.650 52 G HA2 -0.181 3.781 3.960 0.004 0.000 0.686 52 G HA3 -0.181 3.781 3.960 0.004 0.000 0.686 52 G C 0.510 175.469 174.900 0.099 0.000 1.205 52 G CA -0.245 44.895 45.100 0.066 0.000 0.781 52 G HN -0.094 nan 8.290 nan 0.000 0.648 53 M N 0.479 120.138 119.600 0.099 0.000 2.374 53 M HA -0.030 4.452 4.480 0.004 0.000 0.264 53 M C 1.819 178.191 176.300 0.120 0.000 1.067 53 M CA 1.443 56.821 55.300 0.130 0.000 1.103 53 M CB -0.828 31.846 32.600 0.124 0.000 1.402 53 M HN 0.621 nan 8.290 nan 0.000 0.444 54 D N 0.507 120.963 120.400 0.093 0.000 2.311 54 D HA -0.107 4.535 4.640 0.004 0.000 0.212 54 D C 1.848 178.212 176.300 0.107 0.000 0.972 54 D CA 0.660 54.709 54.000 0.082 0.000 0.887 54 D CB -0.242 40.590 40.800 0.054 0.000 0.915 54 D HN 0.400 nan 8.370 nan 0.000 0.497 55 I N 0.286 120.943 120.570 0.145 0.000 2.614 55 I HA -0.186 3.986 4.170 0.004 0.000 0.258 55 I C 1.865 178.200 176.117 0.364 0.000 1.189 55 I CA 0.511 61.939 61.300 0.213 0.000 1.462 55 I CB 0.169 38.325 38.000 0.260 0.000 1.092 55 I HN -0.063 nan 8.210 nan 0.000 0.442 56 I N 0.639 121.366 120.570 0.262 0.000 2.163 56 I HA -0.254 3.918 4.170 0.004 0.000 0.240 56 I C 2.737 178.983 176.117 0.215 0.000 1.081 56 I CA 1.289 62.726 61.300 0.228 0.000 1.353 56 I CB -0.587 37.482 38.000 0.116 0.000 1.054 56 I HN 0.211 nan 8.210 nan 0.000 0.407 57 A N 0.295 123.200 122.820 0.142 0.000 1.940 57 A HA -0.287 4.035 4.320 0.004 0.000 0.219 57 A C 2.268 179.901 177.584 0.081 0.000 1.176 57 A CA 2.100 54.195 52.037 0.096 0.000 0.631 57 A CB -0.681 18.356 19.000 0.063 0.000 0.814 57 A HN 0.527 nan 8.150 nan 0.000 0.446 58 E N -1.132 119.117 120.200 0.083 0.000 2.051 58 E HA -0.181 4.172 4.350 0.004 0.000 0.192 58 E C 1.643 178.211 176.600 -0.054 0.000 0.991 58 E CA 1.286 57.672 56.400 -0.023 0.000 0.799 58 E CB -0.269 29.390 29.700 -0.069 0.000 0.748 58 E HN 0.605 nan 8.360 nan 0.000 0.449 59 F N 0.897 120.874 119.950 0.046 0.000 2.095 59 F HA -0.169 4.361 4.527 0.006 0.000 0.298 59 F C 2.607 178.473 175.800 0.110 0.000 1.104 59 F CA 1.653 59.756 58.000 0.171 0.000 1.232 59 F CB -0.166 38.953 39.000 0.197 0.000 0.987 59 F HN -0.044 nan 8.300 nan 0.000 0.475 60 R N 0.013 120.666 120.500 0.255 0.000 2.075 60 R HA -0.164 4.178 4.340 0.004 0.000 0.232 60 R C 2.143 178.474 176.300 0.052 0.000 1.126 60 R CA 1.577 57.766 56.100 0.148 0.000 0.963 60 R CB -0.414 29.949 30.300 0.105 0.000 0.858 60 R HN 0.211 nan 8.270 nan 0.000 0.435 61 K N 0.885 121.280 120.400 -0.008 0.000 2.155 61 K HA -0.069 4.253 4.320 0.004 0.000 0.203 61 K C 2.033 178.538 176.600 -0.159 0.000 1.052 61 K CA 1.053 57.301 56.287 -0.064 0.000 0.948 61 K CB 0.197 32.660 32.500 -0.062 0.000 0.728 61 K HN 0.039 nan 8.250 nan 0.000 0.448 62 R N -1.119 119.184 120.500 -0.328 0.000 2.100 62 R HA 0.029 4.371 4.340 0.004 0.000 0.220 62 R C 1.286 177.220 176.300 -0.610 0.000 1.091 62 R CA 1.243 56.957 56.100 -0.643 0.000 0.986 62 R CB 0.104 29.698 30.300 -1.176 0.000 0.888 62 R HN 0.231 nan 8.270 nan 0.000 0.444 63 F N -1.500 118.468 119.950 0.029 0.000 2.784 63 F HA 0.323 4.852 4.527 0.003 0.000 0.323 63 F C 1.199 177.026 175.800 0.044 0.000 1.085 63 F CA 0.023 58.048 58.000 0.042 0.000 1.196 63 F CB 0.982 40.029 39.000 0.077 0.000 1.053 63 F HN 0.081 nan 8.300 nan 0.000 0.578 64 G N 1.942 110.844 108.800 0.170 0.000 2.283 64 G HA2 -0.333 3.630 3.960 0.004 0.000 0.280 64 G HA3 -0.333 3.630 3.960 0.004 0.000 0.280 64 G C 0.216 175.194 174.900 0.131 0.000 1.029 64 G CA 0.167 45.337 45.100 0.116 0.000 0.840 64 G HN 0.551 nan 8.290 nan 0.000 0.505 65 C N -1.359 118.053 119.300 0.186 0.000 2.382 65 C HA 0.873 5.336 4.460 0.004 0.000 0.363 65 C C 1.025 176.068 174.990 0.088 0.000 1.213 65 C CA -1.733 57.367 59.018 0.137 0.000 2.363 65 C CB 1.262 29.103 27.740 0.168 0.000 2.397 65 C HN 0.760 nan 8.230 nan 0.000 0.573 66 R N 1.670 122.198 120.500 0.046 0.000 2.490 66 R HA 0.499 4.841 4.340 0.004 0.000 0.280 66 R C -0.800 175.489 176.300 -0.018 0.000 1.077 66 R CA -0.283 55.825 56.100 0.015 0.000 1.065 66 R CB 0.313 30.617 30.300 0.006 0.000 1.003 66 R HN 0.776 nan 8.270 nan 0.000 0.470 67 I N 6.445 126.991 120.570 -0.040 0.000 2.406 67 I HA 0.298 4.470 4.170 0.004 0.000 0.290 67 I C -0.029 176.006 176.117 -0.136 0.000 0.999 67 I CA -0.786 60.447 61.300 -0.112 0.000 1.124 67 I CB 1.686 39.619 38.000 -0.113 0.000 1.289 67 I HN 0.635 nan 8.210 nan 0.000 0.441 68 I N 5.317 125.763 120.570 -0.207 0.000 2.330 68 I HA 0.373 4.545 4.170 0.004 0.000 0.289 68 I C 0.552 176.452 176.117 -0.363 0.000 1.001 68 I CA -0.609 60.529 61.300 -0.270 0.000 1.193 68 I CB 1.724 39.508 38.000 -0.360 0.000 1.345 68 I HN 0.608 nan 8.210 nan 0.000 0.461 69 A N 4.671 127.212 122.820 -0.464 0.000 2.343 69 A HA 0.154 4.476 4.320 0.004 0.000 0.305 69 A C 0.037 177.165 177.584 -0.760 0.000 1.308 69 A CA -0.306 51.217 52.037 -0.858 0.000 0.949 69 A CB -0.113 18.067 19.000 -1.367 0.000 1.148 69 A HN 0.677 nan 8.150 nan 0.000 0.545 70 D N 3.038 123.142 120.400 -0.493 0.000 2.619 70 D HA 0.170 4.813 4.640 0.004 0.000 0.224 70 D C 0.104 176.350 176.300 -0.090 0.000 1.133 70 D CA 0.012 53.861 54.000 -0.253 0.000 1.017 70 D CB -0.634 40.068 40.800 -0.162 0.000 1.077 70 D HN 0.573 nan 8.370 nan 0.000 0.503 71 F N 1.090 120.823 119.950 -0.362 0.000 2.695 71 F HA 0.125 4.654 4.527 0.004 0.000 0.303 71 F C 1.188 176.925 175.800 -0.105 0.000 1.091 71 F CA -0.710 56.989 58.000 -0.502 0.000 1.300 71 F CB 0.291 38.982 39.000 -0.515 0.000 1.071 71 F HN -0.014 nan 8.300 nan 0.000 0.578 72 K N 1.616 122.055 120.400 0.064 0.000 3.311 72 K HA -0.185 4.137 4.320 0.004 0.000 0.270 72 K C -0.358 176.345 176.600 0.171 0.000 0.927 72 K CA -0.200 56.094 56.287 0.012 0.000 0.706 72 K CB -1.631 30.876 32.500 0.011 0.000 1.418 72 K HN 0.026 nan 8.250 nan 0.000 0.459 73 V N 0.410 120.400 119.914 0.125 0.000 2.557 73 V HA 0.076 4.198 4.120 0.004 0.000 0.301 73 V C 1.142 177.287 176.094 0.085 0.000 1.026 73 V CA 1.267 63.642 62.300 0.125 0.000 1.137 73 V CB 1.075 32.943 31.823 0.075 0.000 0.917 73 V HN 0.580 nan 8.190 nan 0.000 0.484 74 A N 3.622 126.471 122.820 0.049 0.000 2.958 74 A HA 0.384 4.707 4.320 0.004 0.000 0.214 74 A C -0.169 177.364 177.584 -0.086 0.000 0.902 74 A CA -0.407 51.578 52.037 -0.086 0.000 1.136 74 A CB 0.018 18.968 19.000 -0.083 0.000 1.250 74 A HN 0.725 nan 8.150 nan 0.000 0.497 75 D N 0.055 120.426 120.400 -0.048 0.000 2.650 75 D HA 0.541 5.183 4.640 0.004 0.000 0.255 75 D C 0.533 176.810 176.300 -0.039 0.000 1.135 75 D CA -0.356 53.623 54.000 -0.034 0.000 1.099 75 D CB 1.480 42.273 40.800 -0.012 0.000 1.273 75 D HN 0.456 nan 8.370 nan 0.000 0.628 76 I N -1.885 118.671 120.570 -0.024 0.000 3.004 76 I HA 0.204 4.376 4.170 0.004 0.000 0.287 76 I C -1.802 174.306 176.117 -0.015 0.000 1.144 76 I CA -1.336 59.952 61.300 -0.020 0.000 1.353 76 I CB 0.216 38.209 38.000 -0.012 0.000 1.417 76 I HN 0.114 nan 8.210 nan 0.000 0.602 77 P HA -0.199 nan 4.420 nan 0.000 0.215 77 P C 1.406 178.706 177.300 -0.001 0.000 1.153 77 P CA 1.587 64.684 63.100 -0.005 0.000 0.853 77 P CB 0.082 31.781 31.700 -0.002 0.000 0.788 78 E N -1.007 119.193 120.200 -0.001 0.000 2.077 78 E HA -0.145 4.207 4.350 0.004 0.000 0.193 78 E C 1.582 178.183 176.600 0.001 0.000 0.989 78 E CA 1.690 58.091 56.400 0.002 0.000 0.800 78 E CB -0.547 29.153 29.700 0.001 0.000 0.746 78 E HN 0.086 nan 8.360 nan 0.000 0.452 79 T N 0.766 115.318 114.554 -0.003 0.000 2.777 79 T HA -0.084 4.268 4.350 0.004 0.000 0.266 79 T C 1.537 176.237 174.700 -0.001 0.000 1.040 79 T CA 1.123 63.220 62.100 -0.004 0.000 1.141 79 T CB -0.314 68.549 68.868 -0.008 0.000 0.868 79 T HN 0.178 nan 8.240 nan 0.000 0.444 80 N N 1.190 119.889 118.700 -0.002 0.000 2.104 80 N HA -0.111 4.631 4.740 0.004 0.000 0.190 80 N C 1.804 177.312 175.510 -0.003 0.000 1.024 80 N CA 1.076 54.126 53.050 -0.000 0.000 0.853 80 N CB -0.326 38.159 38.487 -0.003 0.000 1.008 80 N HN 0.584 nan 8.380 nan 0.000 0.424 81 E N 0.960 121.162 120.200 0.004 0.000 2.058 81 E HA -0.187 4.165 4.350 0.004 0.000 0.194 81 E C 1.415 178.018 176.600 0.005 0.000 0.997 81 E CA 1.178 57.585 56.400 0.012 0.000 0.801 81 E CB 0.082 29.793 29.700 0.018 0.000 0.746 81 E HN 0.311 nan 8.360 nan 0.000 0.450 82 K N 0.181 120.583 120.400 0.003 0.000 2.057 82 K HA -0.098 4.224 4.320 0.004 0.000 0.206 82 K C 2.278 178.875 176.600 -0.005 0.000 1.050 82 K CA 1.356 57.645 56.287 0.004 0.000 0.935 82 K CB -0.125 32.377 32.500 0.004 0.000 0.715 82 K HN 0.224 nan 8.250 nan 0.000 0.439 83 I N 0.844 121.411 120.570 -0.005 0.000 2.179 83 I HA -0.368 3.804 4.170 0.004 0.000 0.242 83 I C 2.423 178.503 176.117 -0.061 0.000 1.088 83 I CA 1.038 62.343 61.300 0.007 0.000 1.357 83 I CB -0.378 37.649 38.000 0.045 0.000 1.051 83 I HN 0.261 nan 8.210 nan 0.000 0.409 84 C N 0.129 119.345 119.300 -0.140 0.000 2.429 84 C HA -0.154 4.309 4.460 0.004 0.000 0.277 84 C C 2.955 177.699 174.990 -0.410 0.000 1.262 84 C CA 0.794 59.563 59.018 -0.415 0.000 1.733 84 C CB -1.191 26.381 27.740 -0.280 0.000 2.010 84 C HN 0.431 nan 8.230 nan 0.000 0.483 85 R N 0.853 121.297 120.500 -0.094 0.000 2.073 85 R HA -0.114 4.228 4.340 0.004 0.000 0.234 85 R C 2.306 178.621 176.300 0.025 0.000 1.134 85 R CA 1.674 57.793 56.100 0.033 0.000 0.952 85 R CB -0.412 29.923 30.300 0.058 0.000 0.850 85 R HN 0.502 nan 8.270 nan 0.000 0.433 86 A N -0.283 122.539 122.820 0.003 0.000 1.933 86 A HA -0.146 4.176 4.320 0.004 0.000 0.218 86 A C 2.121 179.730 177.584 0.042 0.000 1.175 86 A CA 2.054 54.111 52.037 0.033 0.000 0.628 86 A CB -0.749 18.273 19.000 0.037 0.000 0.814 86 A HN 0.420 nan 8.150 nan 0.000 0.444 87 T N -0.555 113.983 114.554 -0.026 0.000 2.812 87 T HA -0.046 4.306 4.350 0.004 0.000 0.264 87 T C 1.491 176.189 174.700 -0.002 0.000 1.042 87 T CA 1.409 63.488 62.100 -0.034 0.000 1.140 87 T CB -0.364 68.404 68.868 -0.168 0.000 0.870 87 T HN 0.388 nan 8.240 nan 0.000 0.445 88 F N 1.685 121.651 119.950 0.027 0.000 2.206 88 F HA 0.159 4.686 4.527 0.001 0.000 0.298 88 F C 2.246 178.056 175.800 0.017 0.000 1.090 88 F CA 0.217 58.221 58.000 0.006 0.000 1.323 88 F CB -0.638 38.364 39.000 0.003 0.000 1.028 88 F HN 0.079 nan 8.300 nan 0.000 0.492 89 K N 0.076 120.596 120.400 0.199 0.000 2.103 89 K HA -0.114 4.209 4.320 0.004 0.000 0.207 89 K C 2.128 178.789 176.600 0.102 0.000 1.048 89 K CA 1.237 57.598 56.287 0.124 0.000 0.930 89 K CB -0.430 32.124 32.500 0.091 0.000 0.716 89 K HN 0.198 nan 8.250 nan 0.000 0.444 90 A N 0.091 122.974 122.820 0.105 0.000 2.168 90 A HA 0.075 4.397 4.320 0.004 0.000 0.215 90 A C 1.494 179.134 177.584 0.094 0.000 1.152 90 A CA 1.301 53.395 52.037 0.095 0.000 0.716 90 A CB -0.236 18.827 19.000 0.105 0.000 0.794 90 A HN 0.469 nan 8.150 nan 0.000 0.465 91 G N -2.607 106.257 108.800 0.107 0.000 2.192 91 G HA2 0.185 4.147 3.960 0.004 0.000 0.193 91 G HA3 0.185 4.147 3.960 0.004 0.000 0.193 91 G C 0.403 175.357 174.900 0.091 0.000 0.999 91 G CA 0.043 45.198 45.100 0.091 0.000 0.659 91 G HN 1.508 nan 8.290 nan 0.000 0.503 92 A N 0.620 123.508 122.820 0.113 0.000 2.540 92 A HA 0.471 4.793 4.320 0.004 0.000 0.239 92 A C 1.211 178.883 177.584 0.146 0.000 1.061 92 A CA 1.026 53.117 52.037 0.089 0.000 0.758 92 A CB 0.230 19.236 19.000 0.010 0.000 0.991 92 A HN 0.258 nan 8.150 nan 0.000 0.502 93 D N 0.844 121.274 120.400 0.051 0.000 2.234 93 D HA 0.237 4.879 4.640 0.004 0.000 0.205 93 D C 0.719 177.042 176.300 0.038 0.000 0.962 93 D CA 1.751 55.755 54.000 0.007 0.000 0.855 93 D CB 0.239 41.035 40.800 -0.007 0.000 0.951 93 D HN 0.721 nan 8.370 nan 0.000 0.500 94 A N 0.115 123.016 122.820 0.134 0.000 2.606 94 A HA 0.673 4.995 4.320 0.004 0.000 0.293 94 A C -1.560 176.122 177.584 0.163 0.000 1.082 94 A CA -0.590 51.586 52.037 0.232 0.000 0.685 94 A CB 1.899 21.061 19.000 0.269 0.000 1.284 94 A HN 0.072 nan 8.150 nan 0.000 0.408 95 I N 0.634 121.323 120.570 0.198 0.000 2.686 95 I HA 0.592 4.765 4.170 0.004 0.000 0.295 95 I C -1.531 174.601 176.117 0.026 0.000 1.114 95 I CA -1.072 60.199 61.300 -0.048 0.000 1.038 95 I CB 1.704 39.608 38.000 -0.161 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.461 127.976 120.570 -0.091 0.000 2.331 96 I HA 0.373 4.545 4.170 0.004 0.000 0.292 96 I C -0.463 175.637 176.117 -0.029 0.000 0.998 96 I CA -0.705 60.578 61.300 -0.028 0.000 1.267 96 I CB 1.566 39.501 38.000 -0.109 0.000 1.386 96 I HN 0.304 nan 8.210 nan 0.000 0.476 97 V N 3.135 123.048 119.914 -0.001 0.000 2.680 97 V HA 0.497 4.620 4.120 0.004 0.000 0.309 97 V C -0.064 176.019 176.094 -0.019 0.000 1.052 97 V CA -0.763 61.534 62.300 -0.004 0.000 0.908 97 V CB 1.554 33.385 31.823 0.014 0.000 1.001 97 V HN 0.547 nan 8.190 nan 0.000 0.431 98 H N 2.888 121.949 119.070 -0.016 0.000 2.732 98 H HA 0.325 4.882 4.556 0.001 0.000 0.351 98 H C 1.184 176.457 175.328 -0.091 0.000 1.090 98 H CA 1.093 57.115 56.048 -0.043 0.000 1.431 98 H CB 2.020 31.656 29.762 -0.211 0.000 1.447 98 H HN 1.026 nan 8.280 nan 0.000 0.582 99 G N 2.861 111.761 108.800 0.167 0.000 2.796 99 G HA2 -0.151 3.811 3.960 0.004 0.000 0.210 99 G HA3 -0.151 3.811 3.960 0.004 0.000 0.210 99 G C 1.391 176.340 174.900 0.082 0.000 1.146 99 G CA -0.002 45.160 45.100 0.102 0.000 0.779 99 G HN 0.621 nan 8.290 nan 0.000 0.535 100 F N 2.091 122.111 119.950 0.115 0.000 2.269 100 F HA 0.121 4.648 4.527 0.000 0.000 0.301 100 F C -0.474 175.334 175.800 0.013 0.000 1.082 100 F CA 0.221 58.246 58.000 0.043 0.000 1.360 100 F CB -1.522 37.476 39.000 -0.002 0.000 1.041 100 F HN 0.020 nan 8.300 nan 0.000 0.512 101 P HA 0.247 nan 4.420 nan 0.000 0.242 101 P C 0.458 177.721 177.300 -0.062 0.000 1.197 101 P CA 1.191 64.165 63.100 -0.209 0.000 0.765 101 P CB -0.116 31.388 31.700 -0.327 0.000 0.936 102 G N -0.980 107.806 108.800 -0.024 0.000 2.603 102 G HA2 0.041 4.004 3.960 0.004 0.000 0.686 102 G HA3 0.041 4.004 3.960 0.004 0.000 0.686 102 G C 0.741 175.644 174.900 0.005 0.000 1.286 102 G CA -0.459 44.648 45.100 0.011 0.000 0.871 102 G HN 0.101 nan 8.290 nan 0.000 0.568 103 A N -0.408 122.421 122.820 0.016 0.000 1.930 103 A HA 0.111 4.434 4.320 0.004 0.000 0.217 103 A C 2.154 179.743 177.584 0.008 0.000 1.175 103 A CA 2.540 54.587 52.037 0.016 0.000 0.627 103 A CB -0.569 18.444 19.000 0.022 0.000 0.815 103 A HN 1.440 nan 8.150 nan 0.000 0.443 104 D N -0.132 120.271 120.400 0.004 0.000 2.144 104 D HA -0.100 4.542 4.640 0.004 0.000 0.199 104 D C 1.789 178.087 176.300 -0.003 0.000 0.984 104 D CA 1.715 55.716 54.000 0.002 0.000 0.834 104 D CB -0.902 39.900 40.800 0.002 0.000 0.955 104 D HN 0.282 nan 8.370 nan 0.000 0.465 105 S N -0.369 115.323 115.700 -0.013 0.000 2.383 105 S HA -0.054 4.418 4.470 0.004 0.000 0.227 105 S C 2.200 176.792 174.600 -0.014 0.000 1.026 105 S CA 0.769 58.955 58.200 -0.022 0.000 0.981 105 S CB -0.175 62.995 63.200 -0.050 0.000 0.818 105 S HN 0.204 nan 8.310 nan 0.000 0.472 106 V N 1.620 121.528 119.914 -0.010 0.000 2.358 106 V HA -0.095 4.027 4.120 0.004 0.000 0.246 106 V C 2.446 178.543 176.094 0.004 0.000 1.047 106 V CA 1.577 63.875 62.300 -0.003 0.000 1.035 106 V CB -0.550 31.273 31.823 0.001 0.000 0.658 106 V HN 0.363 nan 8.190 nan 0.000 0.452 107 R N 0.197 120.700 120.500 0.005 0.000 2.096 107 R HA -0.157 4.185 4.340 0.004 0.000 0.235 107 R C 2.326 178.635 176.300 0.015 0.000 1.127 107 R CA 1.477 57.582 56.100 0.009 0.000 0.968 107 R CB -0.423 29.883 30.300 0.009 0.000 0.861 107 R HN 0.500 nan 8.270 nan 0.000 0.440 108 A N 0.366 123.194 122.820 0.014 0.000 1.917 108 A HA -0.230 4.093 4.320 0.004 0.000 0.219 108 A C 2.425 180.029 177.584 0.034 0.000 1.182 108 A CA 1.805 53.853 52.037 0.019 0.000 0.633 108 A CB -0.907 18.099 19.000 0.011 0.000 0.819 108 A HN 0.594 nan 8.150 nan 0.000 0.448 109 C N -0.890 118.431 119.300 0.034 0.000 2.446 109 C HA 0.027 4.489 4.460 0.004 0.000 0.277 109 C C 2.580 177.627 174.990 0.096 0.000 1.275 109 C CA 0.773 59.828 59.018 0.061 0.000 1.727 109 C CB -1.516 26.250 27.740 0.045 0.000 2.010 109 C HN 0.620 nan 8.230 nan 0.000 0.486 110 L N 1.422 122.677 121.223 0.053 0.000 2.131 110 L HA -0.152 4.190 4.340 0.004 0.000 0.210 110 L C 2.330 179.224 176.870 0.040 0.000 1.092 110 L CA 1.276 56.138 54.840 0.036 0.000 0.759 110 L CB -0.729 41.334 42.059 0.006 0.000 0.903 110 L HN 0.433 nan 8.230 nan 0.000 0.435 111 N N -0.191 118.535 118.700 0.043 0.000 2.106 111 N HA -0.133 4.609 4.740 0.004 0.000 0.188 111 N C 1.895 177.439 175.510 0.058 0.000 1.029 111 N CA 1.264 54.337 53.050 0.038 0.000 0.848 111 N CB -0.504 38.002 38.487 0.032 0.000 1.007 111 N HN 0.104 nan 8.380 nan 0.000 0.423 112 V N 1.625 121.600 119.914 0.102 0.000 2.358 112 V HA -0.144 3.979 4.120 0.004 0.000 0.246 112 V C 2.437 178.635 176.094 0.172 0.000 1.047 112 V CA 1.635 64.031 62.300 0.159 0.000 1.035 112 V CB -1.056 30.896 31.823 0.215 0.000 0.658 112 V HN 0.275 nan 8.190 nan 0.000 0.452 113 A N 0.104 123.038 122.820 0.191 0.000 1.908 113 A HA -0.302 4.020 4.320 0.004 0.000 0.218 113 A C 2.204 179.734 177.584 -0.091 0.000 1.181 113 A CA 2.296 54.318 52.037 -0.025 0.000 0.627 113 A CB -0.510 18.504 19.000 0.023 0.000 0.818 113 A HN 0.578 nan 8.150 nan 0.000 0.445 114 E N 0.165 120.348 120.200 -0.028 0.000 2.047 114 E HA -0.176 4.176 4.350 0.004 0.000 0.191 114 E C 1.900 178.478 176.600 -0.038 0.000 0.987 114 E CA 1.742 58.119 56.400 -0.038 0.000 0.799 114 E CB -0.288 29.402 29.700 -0.016 0.000 0.752 114 E HN 0.712 nan 8.360 nan 0.000 0.449 115 E N -0.563 119.630 120.200 -0.011 0.000 2.085 115 E HA -0.179 4.173 4.350 0.004 0.000 0.194 115 E C 1.768 178.352 176.600 -0.026 0.000 0.994 115 E CA 1.504 57.901 56.400 -0.005 0.000 0.801 115 E CB -0.121 29.594 29.700 0.024 0.000 0.743 115 E HN 0.393 nan 8.360 nan 0.000 0.453 116 M N -0.898 118.669 119.600 -0.055 0.000 2.371 116 M HA 0.196 4.678 4.480 0.004 0.000 0.246 116 M C 0.720 176.918 176.300 -0.170 0.000 1.103 116 M CA 0.274 55.518 55.300 -0.093 0.000 1.010 116 M CB 1.158 33.715 32.600 -0.072 0.000 1.457 116 M HN 0.170 nan 8.290 nan 0.000 0.486 117 G N 2.558 111.255 108.800 -0.170 0.000 2.314 117 G HA2 -0.211 3.752 3.960 0.004 0.000 0.292 117 G HA3 -0.211 3.752 3.960 0.004 0.000 0.292 117 G C -0.176 174.567 174.900 -0.262 0.000 1.059 117 G CA 0.032 45.028 45.100 -0.174 0.000 0.982 117 G HN 0.343 nan 8.290 nan 0.000 0.505 118 R N -0.723 119.528 120.500 -0.416 0.000 3.029 118 R HA 0.737 5.079 4.340 0.004 0.000 0.239 118 R C -0.113 175.973 176.300 -0.357 0.000 1.351 118 R CA -0.862 54.903 56.100 -0.559 0.000 1.052 118 R CB 0.743 30.208 30.300 -1.391 0.000 1.354 118 R HN 0.311 nan 8.270 nan 0.000 0.499 119 E N 0.624 120.692 120.200 -0.220 0.000 2.227 119 E HA 0.446 4.798 4.350 0.004 0.000 0.268 119 E C -0.807 175.858 176.600 0.108 0.000 0.907 119 E CA -0.914 55.451 56.400 -0.059 0.000 0.786 119 E CB 2.663 32.351 29.700 -0.021 0.000 1.191 119 E HN 0.107 nan 8.360 nan 0.000 0.411 120 V N 2.857 122.789 119.914 0.030 0.000 2.495 120 V HA 0.387 4.509 4.120 0.004 0.000 0.298 120 V C -0.808 175.253 176.094 -0.055 0.000 1.031 120 V CA -0.675 61.677 62.300 0.087 0.000 0.871 120 V CB 0.869 32.717 31.823 0.041 0.000 0.988 120 V HN 0.474 nan 8.190 nan 0.000 0.432 121 F N 4.516 124.433 119.950 -0.054 0.000 2.427 121 F HA 0.571 5.105 4.527 0.012 0.000 0.346 121 F C -0.110 175.621 175.800 -0.115 0.000 1.120 121 F CA -0.696 57.252 58.000 -0.087 0.000 1.033 121 F CB 1.716 40.699 39.000 -0.029 0.000 1.126 121 F HN 0.295 nan 8.300 nan 0.000 0.462 122 L N 5.450 126.620 121.223 -0.089 0.000 2.265 122 L HA 0.462 4.804 4.340 0.004 0.000 0.288 122 L C -0.910 176.018 176.870 0.096 0.000 1.058 122 L CA -0.599 54.218 54.840 -0.038 0.000 0.809 122 L CB 0.731 42.703 42.059 -0.144 0.000 1.179 122 L HN 0.528 nan 8.230 nan 0.000 0.429 123 L N 5.019 126.293 121.223 0.085 0.000 2.325 123 L HA 0.313 4.655 4.340 0.004 0.000 0.284 123 L C 1.238 178.210 176.870 0.169 0.000 1.089 123 L CA 0.770 55.668 54.840 0.097 0.000 0.836 123 L CB 0.817 42.850 42.059 -0.044 0.000 1.184 123 L HN 0.911 nan 8.230 nan 0.000 0.444 124 T N 0.877 115.545 114.554 0.190 0.000 3.044 124 T HA 0.200 4.553 4.350 0.004 0.000 0.255 124 T C 0.564 175.366 174.700 0.171 0.000 1.073 124 T CA 0.349 62.563 62.100 0.191 0.000 1.125 124 T CB 0.075 69.046 68.868 0.172 0.000 0.908 124 T HN 0.604 nan 8.240 nan 0.000 0.480 125 E N -0.564 119.729 120.200 0.155 0.000 2.388 125 E HA 0.561 4.913 4.350 0.004 0.000 0.280 125 E C -1.788 174.897 176.600 0.142 0.000 1.019 125 E CA -0.795 55.686 56.400 0.135 0.000 0.806 125 E CB 1.879 31.627 29.700 0.079 0.000 1.246 125 E HN 0.248 nan 8.360 nan 0.000 0.443 126 M N 1.139 120.830 119.600 0.153 0.000 2.716 126 M HA 0.355 4.837 4.480 0.004 0.000 0.307 126 M C 0.355 176.714 176.300 0.098 0.000 1.223 126 M CA -0.656 54.758 55.300 0.190 0.000 0.871 126 M CB 2.130 34.953 32.600 0.372 0.000 1.739 126 M HN 0.587 nan 8.290 nan 0.000 0.475 127 S N -2.053 113.727 115.700 0.133 0.000 2.540 127 S HA 0.120 4.592 4.470 0.004 0.000 0.222 127 S C 0.409 175.023 174.600 0.024 0.000 1.008 127 S CA -0.549 57.678 58.200 0.045 0.000 0.939 127 S CB -0.383 62.851 63.200 0.057 0.000 0.865 127 S HN 0.792 nan 8.310 nan 0.000 0.499 128 H N 1.425 120.514 119.070 0.031 0.000 2.757 128 H HA 0.326 4.884 4.556 0.003 0.000 0.370 128 H C -2.159 173.176 175.328 0.013 0.000 1.172 128 H CA -1.193 54.870 56.048 0.025 0.000 1.426 128 H CB -0.439 29.345 29.762 0.036 0.000 1.438 128 H HN -0.096 nan 8.280 nan 0.000 0.612 129 P HA -0.162 nan 4.420 nan 0.000 0.217 129 P C 1.735 178.934 177.300 -0.167 0.000 1.162 129 P CA 2.472 65.530 63.100 -0.071 0.000 0.901 129 P CB -0.494 31.207 31.700 0.002 0.000 0.793 130 G N -0.702 108.016 108.800 -0.137 0.000 2.586 130 G HA2 -0.144 3.819 3.960 0.004 0.000 0.215 130 G HA3 -0.144 3.819 3.960 0.004 0.000 0.215 130 G C 1.543 176.286 174.900 -0.261 0.000 1.128 130 G CA 0.655 45.676 45.100 -0.132 0.000 0.774 130 G HN 0.369 nan 8.290 nan 0.000 0.543 131 A N 0.801 123.293 122.820 -0.547 0.000 2.024 131 A HA -0.069 4.253 4.320 0.004 0.000 0.220 131 A C 2.041 179.501 177.584 -0.207 0.000 1.164 131 A CA 1.884 53.692 52.037 -0.383 0.000 0.643 131 A CB -0.329 18.412 19.000 -0.433 0.000 0.806 131 A HN 0.501 nan 8.150 nan 0.000 0.451 132 E N -0.589 119.486 120.200 -0.209 0.000 2.265 132 E HA -0.159 4.194 4.350 0.004 0.000 0.196 132 E C 1.888 178.347 176.600 -0.235 0.000 0.996 132 E CA 1.109 57.404 56.400 -0.174 0.000 0.832 132 E CB -0.219 29.391 29.700 -0.149 0.000 0.756 132 E HN 0.704 nan 8.360 nan 0.000 0.491 133 M N -1.051 118.342 119.600 -0.344 0.000 2.099 133 M HA -0.073 4.409 4.480 0.004 0.000 0.262 133 M C 1.007 176.786 176.300 -0.868 0.000 1.067 133 M CA 1.644 56.532 55.300 -0.687 0.000 1.124 133 M CB 0.042 32.112 32.600 -0.884 0.000 1.353 133 M HN 0.200 nan 8.290 nan 0.000 0.410 134 F N -2.261 117.637 119.950 -0.087 0.000 2.570 134 F HA 0.237 4.765 4.527 0.001 0.000 0.290 134 F C 1.816 177.570 175.800 -0.078 0.000 0.910 134 F CA -0.349 57.596 58.000 -0.092 0.000 1.119 134 F CB 0.104 39.019 39.000 -0.142 0.000 0.922 134 F HN -0.144 nan 8.300 nan 0.000 0.703 135 I N 0.628 121.249 120.570 0.085 0.000 2.202 135 I HA -0.252 3.920 4.170 0.004 0.000 0.242 135 I C 2.194 178.345 176.117 0.056 0.000 1.091 135 I CA 1.528 62.872 61.300 0.072 0.000 1.368 135 I CB -0.398 37.649 38.000 0.079 0.000 1.058 135 I HN 0.220 nan 8.210 nan 0.000 0.410 136 Q N 0.387 120.192 119.800 0.007 0.000 2.096 136 Q HA -0.184 4.158 4.340 0.004 0.000 0.204 136 Q C 2.267 178.273 176.000 0.010 0.000 0.982 136 Q CA 1.680 57.482 55.803 -0.003 0.000 0.850 136 Q CB -0.458 28.256 28.738 -0.040 0.000 0.901 136 Q HN 0.641 nan 8.270 nan 0.000 0.422 137 G N 0.106 108.912 108.800 0.011 0.000 2.471 137 G HA2 -0.095 3.867 3.960 0.004 0.000 0.219 137 G HA3 -0.095 3.867 3.960 0.004 0.000 0.219 137 G C 1.236 176.161 174.900 0.043 0.000 1.125 137 G CA 0.731 45.843 45.100 0.020 0.000 0.775 137 G HN 0.396 nan 8.290 nan 0.000 0.548 138 A N 0.222 123.081 122.820 0.065 0.000 2.220 138 A HA 0.678 5.000 4.320 0.004 0.000 0.211 138 A C 2.510 180.145 177.584 0.086 0.000 1.176 138 A CA 1.218 53.305 52.037 0.083 0.000 0.834 138 A CB -0.147 18.921 19.000 0.114 0.000 0.868 138 A HN 0.478 nan 8.150 nan 0.000 0.488 139 A N 0.830 123.694 122.820 0.075 0.000 1.908 139 A HA -0.204 4.118 4.320 0.004 0.000 0.218 139 A C 1.699 179.319 177.584 0.059 0.000 1.181 139 A CA 2.025 54.109 52.037 0.078 0.000 0.627 139 A CB -0.502 18.533 19.000 0.058 0.000 0.818 139 A HN 0.403 nan 8.150 nan 0.000 0.445 140 D N -0.845 119.575 120.400 0.034 0.000 2.117 140 D HA -0.133 4.509 4.640 0.004 0.000 0.197 140 D C 1.910 178.229 176.300 0.032 0.000 0.987 140 D CA 1.478 55.489 54.000 0.018 0.000 0.829 140 D CB -0.346 40.456 40.800 0.003 0.000 0.961 140 D HN 0.720 nan 8.370 nan 0.000 0.460 141 E N 0.053 120.281 120.200 0.045 0.000 2.106 141 E HA -0.101 4.251 4.350 0.004 0.000 0.192 141 E C 2.173 178.816 176.600 0.073 0.000 0.984 141 E CA 0.433 56.864 56.400 0.052 0.000 0.806 141 E CB -0.003 29.728 29.700 0.053 0.000 0.750 141 E HN 0.242 nan 8.360 nan 0.000 0.458 142 I N 0.725 121.352 120.570 0.094 0.000 2.315 142 I HA -0.229 3.943 4.170 0.004 0.000 0.248 142 I C 2.508 178.708 176.117 0.139 0.000 1.117 142 I CA 0.868 62.242 61.300 0.123 0.000 1.404 142 I CB -0.273 37.822 38.000 0.157 0.000 1.071 142 I HN 0.167 nan 8.210 nan 0.000 0.419 143 A N 1.011 123.899 122.820 0.114 0.000 1.877 143 A HA -0.190 4.132 4.320 0.004 0.000 0.216 143 A C 2.395 180.032 177.584 0.088 0.000 1.186 143 A CA 1.406 53.505 52.037 0.104 0.000 0.620 143 A CB -0.533 18.461 19.000 -0.010 0.000 0.822 143 A HN 0.302 nan 8.150 nan 0.000 0.443 144 R N -1.169 119.363 120.500 0.053 0.000 2.096 144 R HA -0.087 4.255 4.340 0.004 0.000 0.235 144 R C 2.325 178.668 176.300 0.071 0.000 1.127 144 R CA 1.486 57.613 56.100 0.045 0.000 0.968 144 R CB -0.443 29.875 30.300 0.028 0.000 0.861 144 R HN 0.722 nan 8.270 nan 0.000 0.440 145 M N 0.330 119.980 119.600 0.082 0.000 2.117 145 M HA -0.107 4.375 4.480 0.004 0.000 0.262 145 M C 2.050 178.409 176.300 0.098 0.000 1.065 145 M CA 2.186 57.533 55.300 0.079 0.000 1.114 145 M CB -0.370 32.276 32.600 0.077 0.000 1.361 145 M HN 0.220 nan 8.290 nan 0.000 0.408 146 G N -0.175 108.717 108.800 0.154 0.000 2.446 146 G HA2 -0.184 3.778 3.960 0.004 0.000 0.217 146 G HA3 -0.184 3.778 3.960 0.004 0.000 0.217 146 G C 1.333 176.356 174.900 0.206 0.000 1.168 146 G CA 1.102 46.318 45.100 0.193 0.000 0.771 146 G HN 0.404 nan 8.290 nan 0.000 0.551 147 V N 1.388 121.434 119.914 0.219 0.000 2.343 147 V HA -0.141 3.981 4.120 0.004 0.000 0.247 147 V C 2.514 178.662 176.094 0.090 0.000 1.051 147 V CA 2.153 64.546 62.300 0.156 0.000 1.036 147 V CB -0.394 31.472 31.823 0.072 0.000 0.654 147 V HN 0.281 nan 8.190 nan 0.000 0.451 148 D N 0.006 120.448 120.400 0.071 0.000 2.218 148 D HA -0.075 4.567 4.640 0.004 0.000 0.204 148 D C 1.758 178.084 176.300 0.043 0.000 0.976 148 D CA 1.025 55.053 54.000 0.047 0.000 0.853 148 D CB -0.080 40.743 40.800 0.040 0.000 0.939 148 D HN 0.360 nan 8.370 nan 0.000 0.481 149 L N -0.582 120.670 121.223 0.050 0.000 2.611 149 L HA 0.197 4.540 4.340 0.004 0.000 0.229 149 L C 1.404 178.289 176.870 0.025 0.000 1.137 149 L CA 0.179 55.039 54.840 0.033 0.000 0.901 149 L CB -0.066 42.009 42.059 0.027 0.000 1.098 149 L HN 0.074 nan 8.230 nan 0.000 0.456 150 G N 0.303 109.128 108.800 0.041 0.000 2.155 150 G HA2 -0.276 3.686 3.960 0.004 0.000 0.257 150 G HA3 -0.276 3.686 3.960 0.004 0.000 0.257 150 G C 0.411 175.318 174.900 0.011 0.000 0.983 150 G CA 0.211 45.329 45.100 0.031 0.000 0.676 150 G HN 0.143 nan 8.290 nan 0.000 0.528 151 V N 0.447 120.361 119.914 0.000 0.000 2.694 151 V HA 0.162 4.284 4.120 0.004 0.000 0.306 151 V C 1.625 177.668 176.094 -0.085 0.000 1.054 151 V CA 1.773 63.998 62.300 -0.125 0.000 1.161 151 V CB 1.518 33.179 31.823 -0.269 0.000 0.916 151 V HN 0.485 nan 8.190 nan 0.000 0.490 152 K N 3.247 123.543 120.400 -0.174 0.000 2.391 152 K HA 0.184 4.507 4.320 0.004 0.000 0.197 152 K C 0.247 176.803 176.600 -0.073 0.000 1.087 152 K CA 0.040 56.302 56.287 -0.042 0.000 1.012 152 K CB 0.437 32.894 32.500 -0.072 0.000 0.925 152 K HN 0.746 nan 8.250 nan 0.000 0.547 153 N N 0.364 118.802 118.700 -0.437 0.000 2.314 153 N HA 0.236 4.978 4.740 0.004 0.000 0.294 153 N C -1.595 173.545 175.510 -0.617 0.000 1.029 153 N CA -0.322 52.406 53.050 -0.537 0.000 0.845 153 N CB 1.439 39.111 38.487 -1.360 0.000 1.321 153 N HN -0.042 nan 8.380 nan 0.000 0.481 154 Y N -0.484 119.810 120.300 -0.009 0.000 2.576 154 Y HA 0.516 5.073 4.550 0.010 0.000 0.346 154 Y C -0.136 175.903 175.900 0.231 0.000 1.018 154 Y CA -0.924 57.244 58.100 0.113 0.000 1.050 154 Y CB 1.802 40.293 38.460 0.051 0.000 1.280 154 Y HN 0.081 nan 8.280 nan 0.000 0.474 155 V N 1.664 121.780 119.914 0.337 0.000 2.487 155 V HA 0.877 4.999 4.120 0.004 0.000 0.298 155 V C -0.021 176.168 176.094 0.158 0.000 1.028 155 V CA -0.572 61.858 62.300 0.216 0.000 0.860 155 V CB 1.409 33.317 31.823 0.142 0.000 0.991 155 V HN 0.927 nan 8.190 nan 0.000 0.427 156 G N 4.793 113.657 108.800 0.106 0.000 2.605 156 G HA2 0.818 4.780 3.960 0.004 0.000 0.296 156 G HA3 0.818 4.780 3.960 0.004 0.000 0.296 156 G C -3.267 171.664 174.900 0.051 0.000 1.304 156 G CA -1.727 43.416 45.100 0.072 0.000 0.941 156 G HN 0.511 nan 8.290 nan 0.000 0.475 157 P HA 0.239 nan 4.420 nan 0.000 0.276 157 P C 0.342 177.656 177.300 0.023 0.000 1.244 157 P CA -0.357 62.765 63.100 0.038 0.000 0.801 157 P CB 1.481 33.202 31.700 0.035 0.000 1.006 158 S N -2.334 113.382 115.700 0.026 0.000 2.809 158 S HA 0.078 4.550 4.470 0.004 0.000 0.248 158 S C 0.975 175.589 174.600 0.022 0.000 1.071 158 S CA 0.197 58.413 58.200 0.027 0.000 1.059 158 S CB -1.239 61.984 63.200 0.039 0.000 0.923 158 S HN 0.467 nan 8.310 nan 0.000 0.516 159 T N -0.461 114.102 114.554 0.016 0.000 3.043 159 T HA 0.272 4.624 4.350 0.004 0.000 0.263 159 T C 0.774 175.475 174.700 0.001 0.000 1.094 159 T CA 0.011 62.117 62.100 0.011 0.000 1.127 159 T CB -0.246 68.629 68.868 0.012 0.000 0.905 159 T HN 0.373 nan 8.240 nan 0.000 0.490 160 R N 1.408 121.903 120.500 -0.009 0.000 2.415 160 R HA 0.329 4.671 4.340 0.004 0.000 0.292 160 R C -2.328 173.944 176.300 -0.047 0.000 1.295 160 R CA -2.061 54.023 56.100 -0.026 0.000 1.137 160 R CB 1.584 31.861 30.300 -0.038 0.000 1.135 160 R HN 0.119 nan 8.270 nan 0.000 0.560 161 P HA -0.297 nan 4.420 nan 0.000 0.218 161 P C 1.205 178.366 177.300 -0.231 0.000 1.154 161 P CA 1.366 64.452 63.100 -0.024 0.000 0.872 161 P CB 0.309 32.069 31.700 0.100 0.000 0.790 162 E N -0.440 119.660 120.200 -0.167 0.000 2.204 162 E HA -0.191 4.161 4.350 0.004 0.000 0.194 162 E C 1.820 178.265 176.600 -0.259 0.000 0.989 162 E CA 1.070 57.334 56.400 -0.227 0.000 0.824 162 E CB -0.715 28.920 29.700 -0.108 0.000 0.756 162 E HN 0.150 nan 8.360 nan 0.000 0.477 163 R N 0.323 120.709 120.500 -0.189 0.000 2.092 163 R HA 0.001 4.343 4.340 0.004 0.000 0.231 163 R C 2.377 178.549 176.300 -0.212 0.000 1.119 163 R CA 0.539 56.545 56.100 -0.156 0.000 0.970 163 R CB -0.905 29.340 30.300 -0.091 0.000 0.864 163 R HN 0.231 nan 8.270 nan 0.000 0.440 164 L N 0.779 121.832 121.223 -0.284 0.000 2.083 164 L HA -0.100 4.242 4.340 0.004 0.000 0.209 164 L C 2.437 178.990 176.870 -0.527 0.000 1.083 164 L CA 1.658 56.307 54.840 -0.319 0.000 0.752 164 L CB -0.947 40.965 42.059 -0.244 0.000 0.899 164 L HN 0.120 nan 8.230 nan 0.000 0.433 165 S N -0.985 114.172 115.700 -0.905 0.000 2.368 165 S HA -0.233 4.239 4.470 0.004 0.000 0.224 165 S C 2.268 176.688 174.600 -0.301 0.000 1.029 165 S CA 1.275 59.004 58.200 -0.785 0.000 0.988 165 S CB -0.176 62.570 63.200 -0.756 0.000 0.838 165 S HN 0.409 nan 8.310 nan 0.000 0.462 166 R N 0.843 121.197 120.500 -0.243 0.000 2.073 166 R HA 0.039 4.381 4.340 0.004 0.000 0.234 166 R C 2.157 178.381 176.300 -0.127 0.000 1.134 166 R CA 1.695 57.710 56.100 -0.142 0.000 0.952 166 R CB -1.256 28.975 30.300 -0.114 0.000 0.850 166 R HN 0.469 nan 8.270 nan 0.000 0.433 167 L N 0.640 121.777 121.223 -0.144 0.000 2.017 167 L HA -0.059 4.284 4.340 0.004 0.000 0.208 167 L C 2.307 179.088 176.870 -0.148 0.000 1.073 167 L CA 2.067 56.827 54.840 -0.134 0.000 0.745 167 L CB -0.806 41.186 42.059 -0.113 0.000 0.894 167 L HN 0.179 nan 8.230 nan 0.000 0.432 168 R N 0.220 120.649 120.500 -0.119 0.000 2.127 168 R HA -0.209 4.134 4.340 0.004 0.000 0.238 168 R C 2.246 178.511 176.300 -0.058 0.000 1.134 168 R CA 1.943 58.005 56.100 -0.063 0.000 0.975 168 R CB -0.652 29.677 30.300 0.048 0.000 0.865 168 R HN 0.669 nan 8.270 nan 0.000 0.447 169 E N -0.313 119.849 120.200 -0.064 0.000 2.077 169 E HA -0.162 4.190 4.350 0.004 0.000 0.193 169 E C 1.831 178.395 176.600 -0.060 0.000 0.989 169 E CA 1.543 57.916 56.400 -0.046 0.000 0.800 169 E CB -0.104 29.569 29.700 -0.045 0.000 0.746 169 E HN 0.466 nan 8.360 nan 0.000 0.452 170 I N 1.301 121.818 120.570 -0.089 0.000 2.286 170 I HA -0.198 3.975 4.170 0.004 0.000 0.245 170 I C 2.478 178.519 176.117 -0.126 0.000 1.104 170 I CA 0.826 62.070 61.300 -0.093 0.000 1.397 170 I CB -0.160 37.781 38.000 -0.099 0.000 1.072 170 I HN 0.279 nan 8.210 nan 0.000 0.417 171 I N -1.438 119.008 120.570 -0.207 0.000 3.419 171 I HA 0.385 4.557 4.170 0.004 0.000 0.286 171 I C 1.030 177.072 176.117 -0.126 0.000 1.268 171 I CA 0.274 61.406 61.300 -0.279 0.000 1.414 171 I CB -0.602 37.003 38.000 -0.658 0.000 1.074 171 I HN 0.209 nan 8.210 nan 0.000 0.457 172 G N 1.720 110.472 108.800 -0.079 0.000 2.756 172 G HA2 -0.191 3.771 3.960 0.004 0.000 0.678 172 G HA3 -0.191 3.771 3.960 0.004 0.000 0.678 172 G C -0.004 174.891 174.900 -0.008 0.000 1.349 172 G CA -0.059 45.025 45.100 -0.028 0.000 0.847 172 G HN 0.254 nan 8.290 nan 0.000 0.548 173 Q N -0.386 119.422 119.800 0.012 0.000 2.389 173 Q HA 0.023 4.365 4.340 0.004 0.000 0.204 173 Q C 1.783 177.808 176.000 0.041 0.000 0.944 173 Q CA 1.514 57.333 55.803 0.027 0.000 0.908 173 Q CB 0.045 28.798 28.738 0.025 0.000 1.002 173 Q HN 0.646 nan 8.270 nan 0.000 0.493 174 D N 0.715 121.140 120.400 0.041 0.000 2.194 174 D HA -0.009 4.633 4.640 0.004 0.000 0.204 174 D C 0.345 176.700 176.300 0.092 0.000 0.964 174 D CA 0.403 54.438 54.000 0.058 0.000 0.846 174 D CB 0.132 40.959 40.800 0.045 0.000 0.962 174 D HN -0.034 nan 8.370 nan 0.000 0.490 175 S N 0.091 115.848 115.700 0.095 0.000 2.579 175 S HA 0.111 4.583 4.470 0.004 0.000 0.275 175 S C -0.095 174.634 174.600 0.215 0.000 1.345 175 S CA -0.480 57.819 58.200 0.165 0.000 1.031 175 S CB 0.502 63.787 63.200 0.141 0.000 0.892 175 S HN 0.078 nan 8.310 nan 0.000 0.529 176 F N 2.831 122.836 119.950 0.092 0.000 2.410 176 F HA 0.583 5.109 4.527 -0.002 0.000 0.349 176 F C -0.598 175.298 175.800 0.159 0.000 1.117 176 F CA -0.965 57.083 58.000 0.080 0.000 1.104 176 F CB 0.634 39.635 39.000 0.002 0.000 1.122 176 F HN 0.326 nan 8.300 nan 0.000 0.483 177 L N 8.737 129.750 121.223 -0.349 0.000 2.381 177 L HA 0.650 4.993 4.340 0.004 0.000 0.274 177 L C -1.144 175.556 176.870 -0.283 0.000 0.988 177 L CA -0.741 54.012 54.840 -0.144 0.000 0.824 177 L CB 1.485 43.515 42.059 -0.048 0.000 1.263 177 L HN 0.571 nan 8.230 nan 0.000 0.410 178 I N 1.223 121.758 120.570 -0.057 0.000 2.646 178 I HA 0.914 5.086 4.170 0.004 0.000 0.299 178 I C -0.627 175.496 176.117 0.011 0.000 1.036 178 I CA -0.486 60.783 61.300 -0.052 0.000 1.074 178 I CB 2.159 40.167 38.000 0.014 0.000 1.258 178 I HN 0.650 nan 8.210 nan 0.000 0.430 179 S N 4.115 119.814 115.700 -0.001 0.000 2.547 179 S HA 0.640 5.112 4.470 0.004 0.000 0.270 179 S C -2.911 171.697 174.600 0.012 0.000 1.150 179 S CA -1.004 57.206 58.200 0.017 0.000 0.850 179 S CB 2.092 65.308 63.200 0.028 0.000 1.118 179 S HN 0.542 nan 8.310 nan 0.000 0.461 180 P HA 0.333 nan 4.420 nan 0.000 0.269 180 P C -0.213 177.094 177.300 0.013 0.000 1.211 180 P CA 0.171 63.279 63.100 0.014 0.000 0.781 180 P CB 0.356 32.069 31.700 0.022 0.000 0.877 190 G N 1.345 110.135 108.800 -0.016 0.000 2.553 190 G HA2 -0.301 3.661 3.960 0.004 0.000 0.218 190 G HA3 -0.301 3.661 3.960 0.004 0.000 0.218 190 G C 0.880 175.753 174.900 -0.045 0.000 1.195 190 G CA 1.503 46.584 45.100 -0.030 0.000 0.779 190 G HN 0.821 nan 8.290 nan 0.000 0.577 191 E N -0.708 119.480 120.200 -0.020 0.000 2.435 191 E HA 0.045 4.398 4.350 0.004 0.000 0.195 191 E C 2.090 178.723 176.600 0.054 0.000 1.029 191 E CA 1.028 57.417 56.400 -0.018 0.000 0.865 191 E CB -0.337 29.393 29.700 0.049 0.000 0.833 191 E HN 0.287 nan 8.360 nan 0.000 0.510 192 T N 1.662 116.252 114.554 0.061 0.000 2.737 192 T HA -0.008 4.344 4.350 0.004 0.000 0.265 192 T C 1.621 176.353 174.700 0.053 0.000 1.038 192 T CA 0.859 63.019 62.100 0.100 0.000 1.144 192 T CB -0.106 68.795 68.868 0.055 0.000 0.866 192 T HN 0.169 nan 8.240 nan 0.000 0.434 193 L N 0.681 121.893 121.223 -0.019 0.000 2.610 193 L HA 0.120 4.462 4.340 0.004 0.000 0.232 193 L C 2.468 179.260 176.870 -0.130 0.000 1.149 193 L CA 0.456 55.265 54.840 -0.051 0.000 0.872 193 L CB -0.313 41.723 42.059 -0.039 0.000 0.992 193 L HN 0.149 nan 8.230 nan 0.000 0.447 194 R N -0.724 119.617 120.500 -0.264 0.000 2.193 194 R HA -0.018 4.324 4.340 0.004 0.000 0.213 194 R C 1.523 177.456 176.300 -0.611 0.000 1.055 194 R CA 1.183 56.980 56.100 -0.504 0.000 0.995 194 R CB 0.033 29.880 30.300 -0.756 0.000 0.893 194 R HN 0.324 nan 8.270 nan 0.000 0.459 195 F N -0.100 119.833 119.950 -0.028 0.000 2.537 195 F HA 0.330 4.859 4.527 0.003 0.000 0.277 195 F C 1.157 176.925 175.800 -0.054 0.000 1.013 195 F CA -0.545 57.433 58.000 -0.036 0.000 1.332 195 F CB -0.019 38.961 39.000 -0.034 0.000 1.108 195 F HN -0.147 nan 8.300 nan 0.000 0.679 196 A N 0.627 123.515 122.820 0.112 0.000 2.316 196 A HA 0.196 4.518 4.320 0.004 0.000 0.284 196 A C 0.681 178.222 177.584 -0.073 0.000 1.115 196 A CA -0.360 51.675 52.037 -0.004 0.000 0.812 196 A CB 0.147 19.145 19.000 -0.004 0.000 1.064 196 A HN 0.287 nan 8.150 nan 0.000 0.489 197 D N 0.400 120.683 120.400 -0.196 0.000 2.194 197 D HA 0.186 4.828 4.640 0.004 0.000 0.204 197 D C 0.671 176.905 176.300 -0.110 0.000 0.964 197 D CA 1.811 55.700 54.000 -0.186 0.000 0.846 197 D CB 0.250 40.806 40.800 -0.406 0.000 0.962 197 D HN 0.668 nan 8.370 nan 0.000 0.490 198 A N -0.043 122.684 122.820 -0.155 0.000 2.572 198 A HA 0.662 4.984 4.320 0.004 0.000 0.295 198 A C -1.357 176.211 177.584 -0.028 0.000 1.072 198 A CA -0.488 51.531 52.037 -0.030 0.000 0.691 198 A CB 1.901 20.940 19.000 0.066 0.000 1.291 198 A HN 0.045 nan 8.150 nan 0.000 0.404 199 A N 1.112 123.931 122.820 -0.000 0.000 2.324 199 A HA 0.761 5.083 4.320 0.004 0.000 0.330 199 A C -0.536 177.049 177.584 0.003 0.000 1.165 199 A CA -0.430 51.607 52.037 -0.000 0.000 0.813 199 A CB 0.290 19.291 19.000 0.002 0.000 1.197 199 A HN 0.743 nan 8.150 nan 0.000 0.484 200 I N 2.262 122.831 120.570 -0.002 0.000 2.336 200 I HA 0.416 4.588 4.170 0.004 0.000 0.292 200 I C -0.729 175.388 176.117 -0.001 0.000 0.991 200 I CA -0.506 60.792 61.300 -0.004 0.000 1.227 200 I CB 1.560 39.552 38.000 -0.013 0.000 1.366 200 I HN 0.270 nan 8.210 nan 0.000 0.466 201 V N 5.462 125.377 119.914 0.001 0.000 2.588 201 V HA 0.648 4.770 4.120 0.004 0.000 0.304 201 V C 0.474 176.571 176.094 0.006 0.000 1.042 201 V CA -0.268 62.026 62.300 -0.010 0.000 0.877 201 V CB 1.533 33.342 31.823 -0.024 0.000 0.996 201 V HN 0.963 nan 8.190 nan 0.000 0.425 202 G N 2.677 111.462 108.800 -0.026 0.000 2.560 202 G HA2 0.159 4.121 3.960 0.004 0.000 0.212 202 G HA3 0.159 4.121 3.960 0.004 0.000 0.212 202 G C 1.019 175.616 174.900 -0.504 0.000 2.038 202 G CA -0.182 44.913 45.100 -0.009 0.000 0.728 202 G HN 0.527 nan 8.290 nan 0.000 0.784 203 R N 0.564 120.599 120.500 -0.775 0.000 2.140 203 R HA -0.125 4.217 4.340 0.004 0.000 0.250 203 R C 2.752 178.725 176.300 -0.544 0.000 1.150 203 R CA 1.856 57.361 56.100 -0.991 0.000 0.966 203 R CB -0.481 29.549 30.300 -0.450 0.000 0.869 203 R HN 0.311 nan 8.270 nan 0.000 0.445 204 S N 0.114 115.630 115.700 -0.305 0.000 2.465 204 S HA -0.070 4.402 4.470 0.004 0.000 0.241 204 S C 1.739 176.244 174.600 -0.157 0.000 1.000 204 S CA 0.924 59.015 58.200 -0.182 0.000 0.964 204 S CB -0.051 63.077 63.200 -0.121 0.000 0.763 204 S HN 0.268 nan 8.310 nan 0.000 0.512 205 I N -0.381 120.080 120.570 -0.181 0.000 3.136 205 I HA 0.008 4.181 4.170 0.004 0.000 0.262 205 I C 1.996 178.091 176.117 -0.036 0.000 1.132 205 I CA 0.420 61.669 61.300 -0.086 0.000 1.450 205 I CB -0.239 37.745 38.000 -0.028 0.000 1.315 205 I HN 0.349 nan 8.210 nan 0.000 0.460 206 Y N 0.605 120.904 120.300 -0.002 0.000 2.561 206 Y HA 0.215 4.767 4.550 0.003 0.000 0.291 206 Y C 1.640 177.545 175.900 0.008 0.000 1.141 206 Y CA 0.597 58.701 58.100 0.007 0.000 1.303 206 Y CB -0.761 37.709 38.460 0.016 0.000 1.015 206 Y HN 0.037 nan 8.280 nan 0.000 0.547 207 L N 0.504 121.692 121.223 -0.059 0.000 2.640 207 L HA 0.475 4.817 4.340 0.004 0.000 0.230 207 L C 1.119 177.982 176.870 -0.011 0.000 1.123 207 L CA -0.168 54.677 54.840 0.008 0.000 0.900 207 L CB -0.183 41.835 42.059 -0.068 0.000 1.146 207 L HN 0.258 nan 8.230 nan 0.000 0.484 208 A N 0.151 122.954 122.820 -0.029 0.000 2.425 208 A HA 0.063 4.386 4.320 0.004 0.000 0.249 208 A C 0.806 178.391 177.584 0.002 0.000 1.084 208 A CA -0.319 51.703 52.037 -0.024 0.000 0.781 208 A CB 0.263 19.240 19.000 -0.039 0.000 1.019 208 A HN 0.195 nan 8.150 nan 0.000 0.490 209 D N 0.487 120.887 120.400 -0.000 0.000 2.182 209 D HA -0.114 4.529 4.640 0.004 0.000 0.201 209 D C 0.178 176.484 176.300 0.011 0.000 0.986 209 D CA 1.567 55.572 54.000 0.008 0.000 0.847 209 D CB 0.121 40.923 40.800 0.004 0.000 0.942 209 D HN 0.524 nan 8.370 nan 0.000 0.467 210 N N -0.272 118.430 118.700 0.003 0.000 2.762 210 N HA 0.148 4.890 4.740 0.004 0.000 0.252 210 N C -2.228 173.281 175.510 -0.002 0.000 1.269 210 N CA -1.876 51.177 53.050 0.006 0.000 0.799 210 N CB 1.597 40.086 38.487 0.002 0.000 1.173 210 N HN -0.282 nan 8.380 nan 0.000 0.516 211 P HA -0.117 nan 4.420 nan 0.000 0.216 211 P C 1.037 178.333 177.300 -0.008 0.000 1.153 211 P CA 1.370 64.473 63.100 0.005 0.000 0.858 211 P CB 0.330 32.050 31.700 0.033 0.000 0.789 212 A N -0.044 122.793 122.820 0.028 0.000 1.908 212 A HA -0.150 4.172 4.320 0.004 0.000 0.218 212 A C 2.344 179.881 177.584 -0.079 0.000 1.181 212 A CA 2.265 54.343 52.037 0.068 0.000 0.627 212 A CB -1.616 17.484 19.000 0.167 0.000 0.818 212 A HN 0.208 nan 8.150 nan 0.000 0.445 213 A N -0.277 122.513 122.820 -0.051 0.000 1.930 213 A HA 0.194 4.516 4.320 0.004 0.000 0.217 213 A C 2.495 179.996 177.584 -0.139 0.000 1.175 213 A CA 2.001 53.984 52.037 -0.090 0.000 0.627 213 A CB -0.979 17.998 19.000 -0.038 0.000 0.815 213 A HN 1.033 nan 8.150 nan 0.000 0.443 214 A N 0.088 122.841 122.820 -0.111 0.000 1.858 214 A HA 0.117 4.439 4.320 0.004 0.000 0.216 214 A C 2.553 180.039 177.584 -0.163 0.000 1.190 214 A CA 2.334 54.304 52.037 -0.111 0.000 0.617 214 A CB -1.204 17.748 19.000 -0.080 0.000 0.827 214 A HN 1.086 nan 8.150 nan 0.000 0.443 215 A N -0.112 122.584 122.820 -0.206 0.000 1.865 215 A HA 0.073 4.395 4.320 0.004 0.000 0.217 215 A C 2.571 179.883 177.584 -0.453 0.000 1.191 215 A CA 2.635 54.507 52.037 -0.275 0.000 0.623 215 A CB -1.272 17.581 19.000 -0.246 0.000 0.826 215 A HN 1.210 nan 8.150 nan 0.000 0.444 216 A N -0.584 121.784 122.820 -0.755 0.000 1.892 216 A HA 0.029 4.351 4.320 0.004 0.000 0.218 216 A C 2.496 179.911 177.584 -0.282 0.000 1.188 216 A CA 2.284 53.907 52.037 -0.689 0.000 0.631 216 A CB -1.597 17.065 19.000 -0.563 0.000 0.822 216 A HN 0.877 nan 8.150 nan 0.000 0.447 217 G N -0.034 108.642 108.800 -0.207 0.000 2.476 217 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 217 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 217 G C 1.531 176.371 174.900 -0.099 0.000 1.164 217 G CA 1.228 46.256 45.100 -0.119 0.000 0.768 217 G HN 0.504 nan 8.290 nan 0.000 0.560 218 I N 0.497 121.001 120.570 -0.110 0.000 2.286 218 I HA -0.137 4.035 4.170 0.004 0.000 0.248 218 I C 2.636 178.716 176.117 -0.062 0.000 1.115 218 I CA 0.770 62.024 61.300 -0.078 0.000 1.392 218 I CB -0.164 37.791 38.000 -0.075 0.000 1.065 218 I HN 0.166 nan 8.210 nan 0.000 0.418 219 I N 0.379 120.902 120.570 -0.078 0.000 2.315 219 I HA -0.223 3.949 4.170 0.004 0.000 0.248 219 I C 2.463 178.566 176.117 -0.022 0.000 1.117 219 I CA 0.991 62.269 61.300 -0.037 0.000 1.404 219 I CB -0.381 37.608 38.000 -0.019 0.000 1.071 219 I HN 0.221 nan 8.210 nan 0.000 0.419 220 E N 0.710 120.888 120.200 -0.035 0.000 2.085 220 E HA -0.166 4.186 4.350 0.004 0.000 0.194 220 E C 2.326 178.915 176.600 -0.019 0.000 0.994 220 E CA 1.328 57.715 56.400 -0.021 0.000 0.801 220 E CB -0.490 29.195 29.700 -0.026 0.000 0.743 220 E HN 0.381 nan 8.360 nan 0.000 0.453 221 S N 1.212 116.896 115.700 -0.026 0.000 2.356 221 S HA -0.085 4.388 4.470 0.004 0.000 0.223 221 S C 2.083 176.672 174.600 -0.018 0.000 1.032 221 S CA 0.858 59.044 58.200 -0.023 0.000 1.005 221 S CB -0.308 62.876 63.200 -0.027 0.000 0.867 221 S HN 0.241 nan 8.310 nan 0.000 0.449 222 I N 2.406 122.966 120.570 -0.017 0.000 2.800 222 I HA -0.178 3.994 4.170 0.004 0.000 0.266 222 I C 1.037 177.149 176.117 -0.008 0.000 1.249 222 I CA 0.492 61.785 61.300 -0.012 0.000 1.458 222 I CB -0.988 37.009 38.000 -0.005 0.000 1.093 222 I HN 0.450 nan 8.210 nan 0.000 0.466 223 K N 0.000 120.396 120.400 -0.006 0.000 2.780 223 K HA 0.000 4.322 4.320 0.004 0.000 0.191 223 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 223 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543