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 1lp6_1_A DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPXXXXXXXX XGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IES 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.076 176.300 -0.373 0.000 1.140 9 M CA 0.000 55.051 55.300 -0.415 0.000 0.988 9 M CB 0.000 32.400 32.600 -0.334 0.000 1.302 10 D N 1.828 122.131 120.400 -0.161 0.000 2.381 10 D HA 0.568 5.209 4.640 0.001 0.000 0.235 10 D C -1.033 175.280 176.300 0.021 0.000 1.068 10 D CA -0.406 53.583 54.000 -0.020 0.000 0.832 10 D CB 2.178 42.981 40.800 0.007 0.000 1.101 10 D HN 0.141 nan 8.370 nan 0.000 0.515 11 V N 5.490 125.477 119.914 0.120 0.000 2.465 11 V HA 0.174 4.295 4.120 0.001 0.000 0.279 11 V C 0.708 176.860 176.094 0.097 0.000 1.045 11 V CA -0.715 61.661 62.300 0.126 0.000 0.938 11 V CB 1.418 33.376 31.823 0.224 0.000 0.986 11 V HN 0.756 nan 8.190 nan 0.000 0.467 12 M N 5.972 125.614 119.600 0.069 0.000 2.327 12 M HA 0.037 4.517 4.480 0.001 0.000 0.353 12 M C 0.925 177.269 176.300 0.073 0.000 1.539 12 M CA 0.618 55.956 55.300 0.062 0.000 1.039 12 M CB -0.409 32.222 32.600 0.052 0.000 1.967 12 M HN 0.850 nan 8.290 nan 0.000 0.459 13 N N 3.531 122.273 118.700 0.070 0.000 2.732 13 N HA -0.237 4.503 4.740 0.001 0.000 0.250 13 N C -0.472 175.075 175.510 0.062 0.000 1.097 13 N CA 1.476 54.567 53.050 0.069 0.000 0.812 13 N CB -1.002 37.537 38.487 0.087 0.000 1.148 13 N HN 0.890 nan 8.380 nan 0.000 0.572 14 R N -2.425 118.121 120.500 0.076 0.000 3.741 14 R HA -0.215 4.126 4.340 0.001 0.000 0.292 14 R C -0.418 175.915 176.300 0.054 0.000 1.176 14 R CA 1.000 57.145 56.100 0.076 0.000 0.794 14 R CB -1.577 28.754 30.300 0.051 0.000 1.213 14 R HN 0.281 nan 8.270 nan 0.000 0.494 15 L N 0.856 122.113 121.223 0.056 0.000 2.372 15 L HA 0.534 4.875 4.340 0.001 0.000 0.274 15 L C -0.528 176.364 176.870 0.037 0.000 0.988 15 L CA -0.686 54.176 54.840 0.036 0.000 0.833 15 L CB 1.592 43.669 42.059 0.031 0.000 1.236 15 L HN 0.099 nan 8.230 nan 0.000 0.410 16 I N 5.294 125.877 120.570 0.021 0.000 2.354 16 I HA 0.311 4.481 4.170 0.001 0.000 0.292 16 I C -0.607 175.507 176.117 -0.005 0.000 0.989 16 I CA -0.882 60.420 61.300 0.004 0.000 1.188 16 I CB 1.809 39.799 38.000 -0.016 0.000 1.342 16 I HN 0.498 nan 8.210 nan 0.000 0.457 17 L N 7.335 128.554 121.223 -0.007 0.000 2.290 17 L HA 0.538 4.878 4.340 0.001 0.000 0.284 17 L C 0.179 177.050 176.870 0.001 0.000 1.078 17 L CA 0.115 54.963 54.840 0.013 0.000 0.815 17 L CB 0.950 43.020 42.059 0.019 0.000 1.162 17 L HN 0.672 nan 8.230 nan 0.000 0.435 18 A N 6.225 129.077 122.820 0.054 0.000 2.391 18 A HA 0.485 4.805 4.320 0.001 0.000 0.316 18 A C -0.073 177.576 177.584 0.109 0.000 1.381 18 A CA -0.528 51.540 52.037 0.051 0.000 0.998 18 A CB -0.175 18.872 19.000 0.078 0.000 1.147 18 A HN 0.772 nan 8.150 nan 0.000 0.545 19 M N 3.164 122.745 119.600 -0.031 0.000 2.664 19 M HA 0.256 4.737 4.480 0.001 0.000 0.332 19 M C -0.652 175.530 176.300 -0.197 0.000 1.354 19 M CA -0.726 54.501 55.300 -0.122 0.000 1.399 19 M CB -0.363 32.170 32.600 -0.113 0.000 1.224 19 M HN 0.514 nan 8.290 nan 0.000 0.479 20 D N 3.373 123.563 120.400 -0.349 0.000 2.342 20 D HA 0.161 4.802 4.640 0.001 0.000 0.221 20 D C 0.239 176.352 176.300 -0.312 0.000 1.101 20 D CA 0.246 54.109 54.000 -0.228 0.000 0.837 20 D CB 0.097 40.891 40.800 -0.010 0.000 0.938 20 D HN 0.491 nan 8.370 nan 0.000 0.508 21 L N 0.050 120.985 121.223 -0.480 0.000 2.472 21 L HA 0.232 4.572 4.340 0.001 0.000 0.260 21 L C 1.568 178.372 176.870 -0.110 0.000 1.209 21 L CA -0.003 54.658 54.840 -0.298 0.000 0.817 21 L CB 0.742 42.625 42.059 -0.293 0.000 1.106 21 L HN -0.212 nan 8.230 nan 0.000 0.479 22 M N 0.750 120.320 119.600 -0.051 0.000 2.306 22 M HA 0.132 4.612 4.480 0.001 0.000 0.292 22 M C -0.242 176.062 176.300 0.007 0.000 1.018 22 M CA -0.129 55.168 55.300 -0.005 0.000 1.007 22 M CB 0.276 32.879 32.600 0.004 0.000 1.510 22 M HN 0.541 nan 8.290 nan 0.000 0.537 23 N N 0.949 119.648 118.700 -0.003 0.000 2.408 23 N HA 0.220 4.960 4.740 0.001 0.000 0.280 23 N C 0.553 176.066 175.510 0.005 0.000 1.002 23 N CA -0.362 52.690 53.050 0.004 0.000 0.907 23 N CB 1.169 39.657 38.487 0.002 0.000 1.161 23 N HN 0.069 nan 8.380 nan 0.000 0.488 24 R N 2.784 123.285 120.500 0.003 0.000 2.096 24 R HA -0.186 4.155 4.340 0.001 0.000 0.240 24 R C 0.235 176.520 176.300 -0.025 0.000 1.139 24 R CA 2.041 58.130 56.100 -0.018 0.000 0.952 24 R CB -0.146 30.138 30.300 -0.026 0.000 0.854 24 R HN 0.670 nan 8.270 nan 0.000 0.436 25 D N 0.542 120.937 120.400 -0.010 0.000 2.084 25 D HA -0.155 4.486 4.640 0.001 0.000 0.194 25 D C 1.528 177.832 176.300 0.008 0.000 0.990 25 D CA 1.386 55.386 54.000 -0.000 0.000 0.826 25 D CB -0.433 40.370 40.800 0.005 0.000 0.971 25 D HN 0.327 nan 8.370 nan 0.000 0.453 26 D N 0.589 120.994 120.400 0.009 0.000 2.144 26 D HA -0.062 4.579 4.640 0.001 0.000 0.200 26 D C 2.037 178.347 176.300 0.017 0.000 0.978 26 D CA 1.019 55.029 54.000 0.016 0.000 0.833 26 D CB -0.219 40.590 40.800 0.016 0.000 0.961 26 D HN 0.115 nan 8.370 nan 0.000 0.470 27 A N 1.112 123.941 122.820 0.016 0.000 1.865 27 A HA -0.148 4.173 4.320 0.001 0.000 0.217 27 A C 2.406 180.026 177.584 0.060 0.000 1.191 27 A CA 1.065 53.142 52.037 0.066 0.000 0.623 27 A CB -0.848 18.228 19.000 0.127 0.000 0.826 27 A HN 0.199 nan 8.150 nan 0.000 0.444 28 L N -1.202 120.009 121.223 -0.020 0.000 2.093 28 L HA -0.135 4.205 4.340 0.001 0.000 0.208 28 L C 2.767 179.632 176.870 -0.009 0.000 1.085 28 L CA 1.533 56.372 54.840 -0.002 0.000 0.755 28 L CB -0.514 41.576 42.059 0.052 0.000 0.904 28 L HN 0.513 nan 8.230 nan 0.000 0.435 29 R N 0.420 120.927 120.500 0.011 0.000 2.070 29 R HA -0.151 4.190 4.340 0.001 0.000 0.233 29 R C 2.223 178.502 176.300 -0.034 0.000 1.137 29 R CA 1.833 57.938 56.100 0.008 0.000 0.945 29 R CB -0.338 29.977 30.300 0.024 0.000 0.845 29 R HN 0.101 nan 8.270 nan 0.000 0.430 30 V N 0.799 120.706 119.914 -0.012 0.000 2.295 30 V HA -0.248 3.872 4.120 0.001 0.000 0.246 30 V C 2.309 178.362 176.094 -0.069 0.000 1.049 30 V CA 2.386 64.686 62.300 0.000 0.000 1.024 30 V CB -0.684 31.177 31.823 0.063 0.000 0.648 30 V HN 0.523 nan 8.190 nan 0.000 0.447 31 T N 0.382 114.856 114.554 -0.133 0.000 2.720 31 T HA -0.142 4.208 4.350 0.001 0.000 0.268 31 T C 1.891 176.244 174.700 -0.578 0.000 1.037 31 T CA 1.643 63.579 62.100 -0.274 0.000 1.144 31 T CB -0.683 68.070 68.868 -0.193 0.000 0.864 31 T HN 0.633 nan 8.240 nan 0.000 0.444 32 G N 1.197 109.502 108.800 -0.825 0.000 2.432 32 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 32 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 32 G C 1.433 176.231 174.900 -0.170 0.000 1.135 32 G CA 0.474 45.205 45.100 -0.614 0.000 0.767 32 G HN 0.531 nan 8.290 nan 0.000 0.550 33 E N 0.014 120.156 120.200 -0.096 0.000 2.208 33 E HA -0.043 4.307 4.350 0.001 0.000 0.193 33 E C 2.381 179.020 176.600 0.064 0.000 0.988 33 E CA 1.142 57.545 56.400 0.005 0.000 0.828 33 E CB 0.046 29.761 29.700 0.025 0.000 0.763 33 E HN 0.524 nan 8.360 nan 0.000 0.478 34 V N -1.258 118.681 119.914 0.042 0.000 3.578 34 V HA 0.244 4.365 4.120 0.001 0.000 0.290 34 V C 1.791 177.953 176.094 0.114 0.000 1.376 34 V CA -0.058 62.340 62.300 0.164 0.000 1.083 34 V CB 0.309 32.202 31.823 0.117 0.000 0.911 34 V HN -0.053 nan 8.190 nan 0.000 0.433 35 R N 3.037 123.537 120.500 0.001 0.000 2.193 35 R HA -0.149 4.191 4.340 0.001 0.000 0.229 35 R C 2.067 178.343 176.300 -0.039 0.000 1.110 35 R CA 2.072 58.169 56.100 -0.006 0.000 0.988 35 R CB -0.598 29.706 30.300 0.008 0.000 0.871 35 R HN 0.856 nan 8.270 nan 0.000 0.458 36 E N -1.514 118.596 120.200 -0.150 0.000 2.478 36 E HA -0.177 4.173 4.350 0.001 0.000 0.198 36 E C 0.549 176.875 176.600 -0.456 0.000 1.046 36 E CA 0.955 57.156 56.400 -0.332 0.000 0.870 36 E CB -0.097 29.315 29.700 -0.481 0.000 0.818 36 E HN 0.555 nan 8.360 nan 0.000 0.527 37 Y N 0.172 120.476 120.300 0.007 0.000 2.526 37 Y HA 0.419 4.970 4.550 0.001 0.000 0.265 37 Y C 0.816 176.721 175.900 0.008 0.000 1.092 37 Y CA -0.470 57.634 58.100 0.007 0.000 1.277 37 Y CB 1.075 39.537 38.460 0.002 0.000 1.228 37 Y HN -0.094 nan 8.280 nan 0.000 0.507 38 I N 1.162 121.821 120.570 0.148 0.000 2.582 38 I HA 0.176 4.347 4.170 0.001 0.000 0.292 38 I C -0.500 175.651 176.117 0.056 0.000 1.066 38 I CA -0.497 60.858 61.300 0.092 0.000 1.053 38 I CB 2.095 40.143 38.000 0.080 0.000 1.241 38 I HN 0.059 nan 8.210 nan 0.000 0.421 39 D N 2.053 122.481 120.400 0.047 0.000 2.469 39 D HA 0.071 4.711 4.640 0.001 0.000 0.213 39 D C -0.063 176.253 176.300 0.028 0.000 1.135 39 D CA 0.127 54.152 54.000 0.042 0.000 0.834 39 D CB 0.750 41.573 40.800 0.039 0.000 1.009 39 D HN 0.306 nan 8.370 nan 0.000 0.507 40 T N 0.667 115.230 114.554 0.015 0.000 2.809 40 T HA 0.533 4.884 4.350 0.001 0.000 0.284 40 T C -0.648 174.021 174.700 -0.051 0.000 0.992 40 T CA -0.516 61.576 62.100 -0.014 0.000 0.957 40 T CB 2.387 71.261 68.868 0.010 0.000 0.942 40 T HN -0.136 nan 8.240 nan 0.000 0.439 41 V N 3.532 123.379 119.914 -0.112 0.000 2.588 41 V HA 0.531 4.652 4.120 0.001 0.000 0.304 41 V C -0.113 175.841 176.094 -0.234 0.000 1.042 41 V CA -1.011 61.181 62.300 -0.179 0.000 0.877 41 V CB 2.084 33.737 31.823 -0.282 0.000 0.996 41 V HN 0.729 nan 8.190 nan 0.000 0.425 42 K N 5.561 125.838 120.400 -0.205 0.000 2.213 42 K HA 0.727 5.048 4.320 0.001 0.000 0.270 42 K C -0.789 175.682 176.600 -0.216 0.000 1.002 42 K CA -0.501 55.654 56.287 -0.221 0.000 0.868 42 K CB 1.172 33.565 32.500 -0.179 0.000 1.093 42 K HN 0.788 nan 8.250 nan 0.000 0.454 43 I N 0.138 120.563 120.570 -0.242 0.000 2.846 43 I HA 0.749 4.919 4.170 0.001 0.000 0.307 43 I C -0.079 175.990 176.117 -0.080 0.000 1.053 43 I CA -0.978 60.222 61.300 -0.166 0.000 1.050 43 I CB 2.230 40.117 38.000 -0.189 0.000 1.239 43 I HN 0.619 nan 8.210 nan 0.000 0.439 44 G N 1.654 110.470 108.800 0.027 0.000 3.013 44 G HA2 0.392 4.353 3.960 0.001 0.000 0.278 44 G HA3 0.392 4.353 3.960 0.001 0.000 0.278 44 G C -0.318 174.695 174.900 0.188 0.000 1.353 44 G CA -0.665 44.500 45.100 0.109 0.000 1.043 44 G HN 0.783 nan 8.290 nan 0.000 0.523 45 Y N 0.322 120.690 120.300 0.112 0.000 2.224 45 Y HA -0.091 4.459 4.550 0.001 0.000 0.289 45 Y C 0.082 175.961 175.900 -0.036 0.000 1.146 45 Y CA 1.387 59.426 58.100 -0.102 0.000 1.182 45 Y CB -0.559 37.773 38.460 -0.212 0.000 0.983 45 Y HN 0.338 nan 8.280 nan 0.000 0.524 46 P HA -0.241 nan 4.420 nan 0.000 0.215 46 P C 1.631 178.976 177.300 0.075 0.000 1.157 46 P CA 1.346 64.496 63.100 0.084 0.000 0.874 46 P CB -0.049 31.684 31.700 0.056 0.000 0.790 47 L N 0.094 121.369 121.223 0.086 0.000 2.005 47 L HA -0.117 4.223 4.340 0.001 0.000 0.207 47 L C 2.207 179.148 176.870 0.119 0.000 1.072 47 L CA 1.812 56.709 54.840 0.095 0.000 0.744 47 L CB -1.427 40.701 42.059 0.115 0.000 0.895 47 L HN -0.100 nan 8.230 nan 0.000 0.433 48 V N -2.707 117.302 119.914 0.158 0.000 2.626 48 V HA -0.183 3.938 4.120 0.001 0.000 0.252 48 V C 2.311 178.465 176.094 0.100 0.000 1.067 48 V CA 1.694 64.090 62.300 0.160 0.000 1.081 48 V CB -0.929 31.036 31.823 0.237 0.000 0.686 48 V HN 0.456 nan 8.190 nan 0.000 0.468 49 L N 0.445 121.714 121.223 0.076 0.000 2.156 49 L HA -0.020 4.320 4.340 0.001 0.000 0.208 49 L C 2.734 179.614 176.870 0.016 0.000 1.095 49 L CA 1.522 56.371 54.840 0.015 0.000 0.770 49 L CB -0.546 41.496 42.059 -0.029 0.000 0.914 49 L HN 0.343 nan 8.230 nan 0.000 0.439 50 S N -0.777 114.942 115.700 0.031 0.000 2.425 50 S HA -0.036 4.434 4.470 0.001 0.000 0.225 50 S C 1.562 176.178 174.600 0.026 0.000 1.024 50 S CA 0.797 59.011 58.200 0.023 0.000 0.951 50 S CB 0.114 63.328 63.200 0.025 0.000 0.796 50 S HN 0.386 nan 8.310 nan 0.000 0.498 51 E N 0.136 120.362 120.200 0.043 0.000 2.539 51 E HA 0.335 4.686 4.350 0.001 0.000 0.215 51 E C 0.760 177.386 176.600 0.043 0.000 0.965 51 E CA 0.246 56.669 56.400 0.038 0.000 1.019 51 E CB 0.979 30.705 29.700 0.043 0.000 1.059 51 E HN 0.401 nan 8.360 nan 0.000 0.496 52 G N 1.781 110.613 108.800 0.055 0.000 2.675 52 G HA2 -0.195 3.765 3.960 0.001 0.000 0.686 52 G HA3 -0.195 3.765 3.960 0.001 0.000 0.686 52 G C 0.526 175.479 174.900 0.088 0.000 1.215 52 G CA -0.259 44.875 45.100 0.056 0.000 0.777 52 G HN -0.085 nan 8.290 nan 0.000 0.638 53 M N 0.501 120.157 119.600 0.093 0.000 2.358 53 M HA -0.030 4.450 4.480 0.001 0.000 0.264 53 M C 1.794 178.163 176.300 0.115 0.000 1.064 53 M CA 1.460 56.836 55.300 0.126 0.000 1.093 53 M CB -0.828 31.845 32.600 0.121 0.000 1.401 53 M HN 0.623 nan 8.290 nan 0.000 0.440 54 D N 0.315 120.764 120.400 0.082 0.000 2.351 54 D HA -0.081 4.560 4.640 0.001 0.000 0.216 54 D C 1.875 178.220 176.300 0.076 0.000 0.968 54 D CA 0.577 54.617 54.000 0.067 0.000 0.899 54 D CB -0.183 40.640 40.800 0.039 0.000 0.907 54 D HN 0.405 nan 8.370 nan 0.000 0.514 55 I N 0.408 121.037 120.570 0.099 0.000 2.614 55 I HA -0.202 3.968 4.170 0.001 0.000 0.258 55 I C 1.939 178.204 176.117 0.246 0.000 1.189 55 I CA 0.564 61.926 61.300 0.103 0.000 1.462 55 I CB 0.152 38.225 38.000 0.122 0.000 1.092 55 I HN -0.091 nan 8.210 nan 0.000 0.442 56 I N 0.746 121.474 120.570 0.264 0.000 2.179 56 I HA -0.279 3.892 4.170 0.001 0.000 0.242 56 I C 2.662 178.921 176.117 0.236 0.000 1.088 56 I CA 1.395 62.870 61.300 0.293 0.000 1.357 56 I CB -0.493 37.606 38.000 0.165 0.000 1.051 56 I HN 0.244 nan 8.210 nan 0.000 0.409 57 A N 0.024 122.929 122.820 0.142 0.000 2.015 57 A HA -0.187 4.134 4.320 0.001 0.000 0.219 57 A C 2.194 179.819 177.584 0.069 0.000 1.163 57 A CA 1.352 53.444 52.037 0.093 0.000 0.646 57 A CB -0.479 18.555 19.000 0.057 0.000 0.806 57 A HN 0.429 nan 8.150 nan 0.000 0.448 58 E N -0.994 119.234 120.200 0.048 0.000 2.051 58 E HA -0.169 4.182 4.350 0.001 0.000 0.192 58 E C 1.648 178.224 176.600 -0.041 0.000 0.991 58 E CA 1.212 57.578 56.400 -0.056 0.000 0.799 58 E CB -0.281 29.336 29.700 -0.138 0.000 0.748 58 E HN 0.734 nan 8.360 nan 0.000 0.449 59 F N 1.108 121.106 119.950 0.079 0.000 2.126 59 F HA -0.180 4.348 4.527 0.001 0.000 0.299 59 F C 2.587 178.470 175.800 0.139 0.000 1.096 59 F CA 1.306 59.425 58.000 0.200 0.000 1.255 59 F CB -0.048 39.051 39.000 0.164 0.000 0.997 59 F HN -0.096 nan 8.300 nan 0.000 0.479 60 R N 0.276 120.937 120.500 0.268 0.000 2.062 60 R HA -0.103 4.238 4.340 0.001 0.000 0.231 60 R C 2.103 178.442 176.300 0.065 0.000 1.136 60 R CA 1.331 57.521 56.100 0.150 0.000 0.948 60 R CB -0.427 29.938 30.300 0.108 0.000 0.845 60 R HN 0.249 nan 8.270 nan 0.000 0.430 61 K N 0.090 120.497 120.400 0.012 0.000 2.097 61 K HA -0.033 4.287 4.320 0.001 0.000 0.205 61 K C 2.285 178.810 176.600 -0.126 0.000 1.050 61 K CA 0.823 57.084 56.287 -0.044 0.000 0.938 61 K CB 0.019 32.489 32.500 -0.051 0.000 0.718 61 K HN 0.031 nan 8.250 nan 0.000 0.442 62 R N 0.001 120.347 120.500 -0.257 0.000 2.062 62 R HA -0.012 4.329 4.340 0.001 0.000 0.229 62 R C 1.924 177.860 176.300 -0.607 0.000 1.128 62 R CA 1.447 57.196 56.100 -0.584 0.000 0.960 62 R CB -0.217 29.430 30.300 -1.089 0.000 0.855 62 R HN 0.250 nan 8.270 nan 0.000 0.432 63 F N -1.554 118.428 119.950 0.052 0.000 2.724 63 F HA 0.298 4.825 4.527 0.001 0.000 0.306 63 F C 1.262 177.095 175.800 0.056 0.000 1.100 63 F CA 0.249 58.285 58.000 0.060 0.000 1.255 63 F CB 0.529 39.588 39.000 0.099 0.000 1.072 63 F HN 0.180 nan 8.300 nan 0.000 0.589 64 G N 0.928 109.838 108.800 0.184 0.000 2.176 64 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 64 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 64 G C 0.015 174.994 174.900 0.131 0.000 1.024 64 G CA -0.135 45.038 45.100 0.122 0.000 0.755 64 G HN 0.324 nan 8.290 nan 0.000 0.507 65 C N 0.926 120.337 119.300 0.185 0.000 2.644 65 C HA 0.528 4.988 4.460 0.001 0.000 0.417 65 C C 1.296 176.326 174.990 0.066 0.000 1.304 65 C CA -0.691 58.404 59.018 0.129 0.000 2.035 65 C CB 0.266 28.104 27.740 0.164 0.000 2.673 65 C HN 0.530 nan 8.230 nan 0.000 0.602 66 R N 2.554 123.068 120.500 0.023 0.000 2.410 66 R HA 0.540 4.880 4.340 0.001 0.000 0.288 66 R C -0.646 175.628 176.300 -0.043 0.000 1.051 66 R CA -0.324 55.776 56.100 -0.001 0.000 1.021 66 R CB 0.619 30.916 30.300 -0.004 0.000 1.032 66 R HN 0.531 nan 8.270 nan 0.000 0.481 67 I N 4.592 125.128 120.570 -0.056 0.000 2.389 67 I HA 0.353 4.523 4.170 0.001 0.000 0.288 67 I C 0.135 176.167 176.117 -0.143 0.000 0.999 67 I CA -0.709 60.513 61.300 -0.130 0.000 1.129 67 I CB 1.622 39.550 38.000 -0.121 0.000 1.288 67 I HN 0.500 nan 8.210 nan 0.000 0.444 68 I N 5.239 125.681 120.570 -0.214 0.000 2.330 68 I HA 0.388 4.558 4.170 0.001 0.000 0.289 68 I C 0.540 176.439 176.117 -0.364 0.000 1.001 68 I CA -0.607 60.535 61.300 -0.263 0.000 1.193 68 I CB 1.769 39.561 38.000 -0.346 0.000 1.345 68 I HN 0.614 nan 8.210 nan 0.000 0.461 69 A N 4.642 127.173 122.820 -0.482 0.000 2.310 69 A HA 0.174 4.494 4.320 0.001 0.000 0.300 69 A C 0.003 177.122 177.584 -0.776 0.000 1.269 69 A CA -0.314 51.185 52.037 -0.898 0.000 0.909 69 A CB -0.022 18.073 19.000 -1.508 0.000 1.144 69 A HN 0.678 nan 8.150 nan 0.000 0.540 70 D N 3.116 123.222 120.400 -0.491 0.000 2.619 70 D HA 0.192 4.832 4.640 0.001 0.000 0.224 70 D C 0.147 176.400 176.300 -0.079 0.000 1.133 70 D CA -0.069 53.782 54.000 -0.248 0.000 1.017 70 D CB -0.643 40.065 40.800 -0.154 0.000 1.077 70 D HN 0.567 nan 8.370 nan 0.000 0.503 71 F N 1.083 120.807 119.950 -0.377 0.000 2.749 71 F HA 0.115 4.642 4.527 0.001 0.000 0.300 71 F C 1.198 176.909 175.800 -0.148 0.000 1.103 71 F CA -0.672 57.004 58.000 -0.540 0.000 1.342 71 F CB 0.211 38.814 39.000 -0.662 0.000 1.098 71 F HN -0.025 nan 8.300 nan 0.000 0.586 72 K N 1.565 121.985 120.400 0.032 0.000 3.490 72 K HA -0.182 4.138 4.320 0.001 0.000 0.273 72 K C -0.411 176.266 176.600 0.128 0.000 0.916 72 K CA -0.225 56.039 56.287 -0.037 0.000 0.718 72 K CB -1.648 30.821 32.500 -0.053 0.000 1.477 72 K HN 0.024 nan 8.250 nan 0.000 0.452 73 V N 0.533 120.505 119.914 0.096 0.000 2.509 73 V HA 0.057 4.177 4.120 0.001 0.000 0.297 73 V C 1.155 177.288 176.094 0.064 0.000 1.014 73 V CA 1.269 63.633 62.300 0.107 0.000 1.127 73 V CB 0.977 32.838 31.823 0.064 0.000 0.925 73 V HN 0.589 nan 8.190 nan 0.000 0.480 74 A N 3.755 126.600 122.820 0.042 0.000 3.106 74 A HA 0.400 4.720 4.320 0.001 0.000 0.227 74 A C -0.079 177.456 177.584 -0.081 0.000 0.920 74 A CA -0.423 51.550 52.037 -0.106 0.000 1.088 74 A CB 0.014 18.916 19.000 -0.163 0.000 1.233 74 A HN 0.735 nan 8.150 nan 0.000 0.503 75 D N -0.003 120.374 120.400 -0.039 0.000 2.627 75 D HA 0.531 5.171 4.640 0.001 0.000 0.259 75 D C 0.511 176.796 176.300 -0.025 0.000 1.164 75 D CA -0.322 53.666 54.000 -0.021 0.000 1.087 75 D CB 1.379 42.178 40.800 -0.002 0.000 1.217 75 D HN 0.446 nan 8.370 nan 0.000 0.630 76 I N -2.002 118.561 120.570 -0.011 0.000 3.079 76 I HA 0.246 4.416 4.170 0.001 0.000 0.295 76 I C -1.846 174.269 176.117 -0.004 0.000 1.094 76 I CA -1.479 59.817 61.300 -0.008 0.000 1.295 76 I CB 0.363 38.362 38.000 -0.002 0.000 1.443 76 I HN 0.106 nan 8.210 nan 0.000 0.607 77 P HA -0.193 nan 4.420 nan 0.000 0.215 77 P C 1.084 178.388 177.300 0.008 0.000 1.163 77 P CA 1.853 64.955 63.100 0.004 0.000 0.894 77 P CB 0.074 31.777 31.700 0.006 0.000 0.791 78 E N -1.311 118.893 120.200 0.007 0.000 2.110 78 E HA -0.129 4.221 4.350 0.001 0.000 0.193 78 E C 1.941 178.546 176.600 0.009 0.000 0.988 78 E CA 1.681 58.087 56.400 0.009 0.000 0.804 78 E CB -1.295 28.409 29.700 0.007 0.000 0.745 78 E HN 0.257 nan 8.360 nan 0.000 0.458 79 T N 0.689 115.246 114.554 0.006 0.000 2.851 79 T HA -0.045 4.305 4.350 0.001 0.000 0.262 79 T C 1.498 176.204 174.700 0.010 0.000 1.043 79 T CA 0.982 63.085 62.100 0.005 0.000 1.140 79 T CB -0.232 68.636 68.868 0.000 0.000 0.872 79 T HN 0.063 nan 8.240 nan 0.000 0.446 80 N N 1.274 119.980 118.700 0.009 0.000 2.149 80 N HA -0.102 4.639 4.740 0.001 0.000 0.188 80 N C 1.801 177.319 175.510 0.013 0.000 1.019 80 N CA 0.994 54.051 53.050 0.012 0.000 0.857 80 N CB -0.295 38.197 38.487 0.007 0.000 0.997 80 N HN 0.568 nan 8.380 nan 0.000 0.426 81 E N 0.952 121.163 120.200 0.018 0.000 2.051 81 E HA -0.181 4.169 4.350 0.001 0.000 0.192 81 E C 1.406 178.021 176.600 0.025 0.000 0.991 81 E CA 1.163 57.580 56.400 0.029 0.000 0.799 81 E CB 0.093 29.811 29.700 0.030 0.000 0.748 81 E HN 0.308 nan 8.360 nan 0.000 0.449 82 K N 0.161 120.572 120.400 0.020 0.000 2.057 82 K HA -0.109 4.211 4.320 0.001 0.000 0.207 82 K C 2.232 178.841 176.600 0.014 0.000 1.049 82 K CA 1.381 57.679 56.287 0.019 0.000 0.931 82 K CB -0.111 32.398 32.500 0.014 0.000 0.714 82 K HN 0.226 nan 8.250 nan 0.000 0.440 83 I N 0.670 121.248 120.570 0.014 0.000 2.202 83 I HA -0.342 3.828 4.170 0.001 0.000 0.242 83 I C 2.379 178.478 176.117 -0.031 0.000 1.091 83 I CA 0.938 62.255 61.300 0.028 0.000 1.368 83 I CB -0.333 37.705 38.000 0.064 0.000 1.058 83 I HN 0.254 nan 8.210 nan 0.000 0.410 84 C N 0.202 119.446 119.300 -0.093 0.000 2.429 84 C HA -0.147 4.314 4.460 0.001 0.000 0.277 84 C C 2.962 177.782 174.990 -0.284 0.000 1.262 84 C CA 0.780 59.607 59.018 -0.319 0.000 1.733 84 C CB -1.140 26.487 27.740 -0.189 0.000 2.010 84 C HN 0.442 nan 8.230 nan 0.000 0.483 85 R N 0.965 121.452 120.500 -0.021 0.000 2.081 85 R HA -0.133 4.208 4.340 0.001 0.000 0.235 85 R C 2.229 178.564 176.300 0.058 0.000 1.131 85 R CA 1.741 57.892 56.100 0.085 0.000 0.960 85 R CB -0.377 29.972 30.300 0.082 0.000 0.856 85 R HN 0.503 nan 8.270 nan 0.000 0.436 86 A N -0.328 122.506 122.820 0.022 0.000 1.933 86 A HA -0.117 4.203 4.320 0.001 0.000 0.218 86 A C 2.122 179.733 177.584 0.046 0.000 1.175 86 A CA 1.938 54.001 52.037 0.043 0.000 0.628 86 A CB -0.688 18.340 19.000 0.046 0.000 0.814 86 A HN 0.426 nan 8.150 nan 0.000 0.444 87 T N -0.527 114.012 114.554 -0.024 0.000 2.812 87 T HA -0.044 4.307 4.350 0.001 0.000 0.264 87 T C 1.485 176.161 174.700 -0.041 0.000 1.042 87 T CA 1.381 63.451 62.100 -0.051 0.000 1.140 87 T CB -0.367 68.391 68.868 -0.184 0.000 0.870 87 T HN 0.379 nan 8.240 nan 0.000 0.445 88 F N 1.639 121.606 119.950 0.029 0.000 2.186 88 F HA 0.151 4.678 4.527 0.001 0.000 0.299 88 F C 2.268 178.080 175.800 0.019 0.000 1.090 88 F CA 0.289 58.295 58.000 0.009 0.000 1.307 88 F CB -0.559 38.444 39.000 0.005 0.000 1.019 88 F HN 0.068 nan 8.300 nan 0.000 0.489 89 K N -0.046 120.475 120.400 0.202 0.000 2.147 89 K HA -0.080 4.241 4.320 0.001 0.000 0.205 89 K C 2.124 178.787 176.600 0.105 0.000 1.049 89 K CA 1.114 57.478 56.287 0.128 0.000 0.936 89 K CB -0.373 32.184 32.500 0.095 0.000 0.722 89 K HN 0.190 nan 8.250 nan 0.000 0.446 90 A N 0.025 122.908 122.820 0.105 0.000 2.168 90 A HA 0.071 4.391 4.320 0.001 0.000 0.215 90 A C 1.449 179.092 177.584 0.098 0.000 1.152 90 A CA 1.322 53.416 52.037 0.096 0.000 0.716 90 A CB -0.214 18.849 19.000 0.106 0.000 0.794 90 A HN 0.465 nan 8.150 nan 0.000 0.465 91 G N -2.653 106.214 108.800 0.111 0.000 2.205 91 G HA2 0.192 4.153 3.960 0.001 0.000 0.180 91 G HA3 0.192 4.153 3.960 0.001 0.000 0.180 91 G C 0.394 175.355 174.900 0.102 0.000 1.004 91 G CA 0.024 45.184 45.100 0.099 0.000 0.670 91 G HN 1.478 nan 8.290 nan 0.000 0.496 92 A N 0.627 123.518 122.820 0.118 0.000 2.511 92 A HA 0.496 4.817 4.320 0.001 0.000 0.242 92 A C 1.142 178.837 177.584 0.185 0.000 1.069 92 A CA 0.961 53.053 52.037 0.091 0.000 0.763 92 A CB 0.230 19.222 19.000 -0.014 0.000 1.001 92 A HN 0.262 nan 8.150 nan 0.000 0.498 93 D N 0.795 121.247 120.400 0.086 0.000 2.289 93 D HA 0.263 4.904 4.640 0.001 0.000 0.207 93 D C 0.678 177.047 176.300 0.114 0.000 0.966 93 D CA 1.625 55.659 54.000 0.056 0.000 0.868 93 D CB 0.300 41.110 40.800 0.015 0.000 0.943 93 D HN 0.704 nan 8.370 nan 0.000 0.514 94 A N 0.285 123.219 122.820 0.189 0.000 2.609 94 A HA 0.666 4.987 4.320 0.001 0.000 0.291 94 A C -1.625 176.051 177.584 0.153 0.000 1.096 94 A CA -0.610 51.597 52.037 0.282 0.000 0.684 94 A CB 1.898 21.085 19.000 0.312 0.000 1.282 94 A HN 0.079 nan 8.150 nan 0.000 0.412 95 I N 0.683 121.350 120.570 0.162 0.000 2.686 95 I HA 0.597 4.768 4.170 0.001 0.000 0.295 95 I C -1.468 174.644 176.117 -0.008 0.000 1.114 95 I CA -1.082 60.154 61.300 -0.106 0.000 1.038 95 I CB 1.573 39.412 38.000 -0.268 0.000 1.238 95 I HN 0.628 nan 8.210 nan 0.000 0.420 96 I N 7.226 127.730 120.570 -0.110 0.000 2.353 96 I HA 0.416 4.586 4.170 0.001 0.000 0.293 96 I C -0.725 175.360 176.117 -0.053 0.000 0.992 96 I CA -0.618 60.655 61.300 -0.045 0.000 1.268 96 I CB 1.572 39.502 38.000 -0.116 0.000 1.387 96 I HN 0.215 nan 8.210 nan 0.000 0.478 97 V N 5.183 125.079 119.914 -0.030 0.000 2.823 97 V HA 0.362 4.483 4.120 0.001 0.000 0.312 97 V C -0.102 175.954 176.094 -0.062 0.000 1.072 97 V CA -0.895 61.383 62.300 -0.037 0.000 0.937 97 V CB 1.970 33.790 31.823 -0.005 0.000 1.013 97 V HN 0.560 nan 8.190 nan 0.000 0.430 98 H N 1.827 120.866 119.070 -0.052 0.000 2.615 98 H HA 0.301 4.858 4.556 0.001 0.000 0.363 98 H C 0.955 176.215 175.328 -0.114 0.000 1.148 98 H CA 0.813 56.806 56.048 -0.091 0.000 1.401 98 H CB 1.942 31.501 29.762 -0.338 0.000 1.461 98 H HN 0.849 nan 8.280 nan 0.000 0.588 99 G N 2.217 111.114 108.800 0.162 0.000 2.833 99 G HA2 -0.126 3.835 3.960 0.001 0.000 0.210 99 G HA3 -0.126 3.835 3.960 0.001 0.000 0.210 99 G C 1.416 176.383 174.900 0.111 0.000 1.139 99 G CA -0.087 45.079 45.100 0.109 0.000 0.771 99 G HN 0.640 nan 8.290 nan 0.000 0.535 100 F N 1.867 121.889 119.950 0.119 0.000 2.202 100 F HA 0.104 4.631 4.527 0.001 0.000 0.301 100 F C -0.394 175.419 175.800 0.021 0.000 1.082 100 F CA 0.269 58.298 58.000 0.048 0.000 1.313 100 F CB -1.386 37.612 39.000 -0.002 0.000 1.024 100 F HN 0.019 nan 8.300 nan 0.000 0.495 101 P HA 0.228 nan 4.420 nan 0.000 0.242 101 P C 0.388 177.682 177.300 -0.011 0.000 1.197 101 P CA 1.175 64.212 63.100 -0.105 0.000 0.765 101 P CB -0.051 31.487 31.700 -0.271 0.000 0.936 102 G N -1.041 107.768 108.800 0.015 0.000 2.603 102 G HA2 0.027 3.987 3.960 0.001 0.000 0.686 102 G HA3 0.027 3.987 3.960 0.001 0.000 0.686 102 G C 0.803 175.715 174.900 0.020 0.000 1.286 102 G CA -0.495 44.624 45.100 0.032 0.000 0.871 102 G HN 0.108 nan 8.290 nan 0.000 0.568 103 A N -0.644 122.193 122.820 0.028 0.000 1.908 103 A HA 0.028 4.348 4.320 0.001 0.000 0.218 103 A C 2.015 179.608 177.584 0.015 0.000 1.181 103 A CA 2.757 54.809 52.037 0.024 0.000 0.627 103 A CB -0.539 18.478 19.000 0.028 0.000 0.818 103 A HN 0.780 nan 8.150 nan 0.000 0.445 104 D N -0.448 119.960 120.400 0.013 0.000 2.144 104 D HA -0.053 4.588 4.640 0.001 0.000 0.199 104 D C 2.243 178.546 176.300 0.005 0.000 0.984 104 D CA 1.391 55.397 54.000 0.010 0.000 0.834 104 D CB -0.211 40.595 40.800 0.010 0.000 0.955 104 D HN 0.360 nan 8.370 nan 0.000 0.465 105 S N -0.565 115.134 115.700 -0.003 0.000 2.383 105 S HA -0.087 4.384 4.470 0.001 0.000 0.227 105 S C 2.176 176.771 174.600 -0.007 0.000 1.026 105 S CA 0.432 58.625 58.200 -0.012 0.000 0.981 105 S CB -0.014 63.164 63.200 -0.037 0.000 0.818 105 S HN 0.094 nan 8.310 nan 0.000 0.472 106 V N 1.765 121.677 119.914 -0.004 0.000 2.379 106 V HA -0.101 4.020 4.120 0.001 0.000 0.245 106 V C 2.381 178.479 176.094 0.007 0.000 1.044 106 V CA 1.441 63.741 62.300 0.001 0.000 1.036 106 V CB -0.556 31.269 31.823 0.004 0.000 0.664 106 V HN 0.363 nan 8.190 nan 0.000 0.453 107 R N 0.328 120.834 120.500 0.009 0.000 2.105 107 R HA -0.173 4.168 4.340 0.001 0.000 0.239 107 R C 2.430 178.741 176.300 0.018 0.000 1.135 107 R CA 1.516 57.623 56.100 0.012 0.000 0.967 107 R CB -0.637 29.670 30.300 0.012 0.000 0.861 107 R HN 0.541 nan 8.270 nan 0.000 0.442 108 A N 0.603 123.434 122.820 0.019 0.000 1.940 108 A HA -0.198 4.122 4.320 0.001 0.000 0.219 108 A C 2.400 180.009 177.584 0.042 0.000 1.176 108 A CA 1.579 53.632 52.037 0.026 0.000 0.631 108 A CB -0.722 18.289 19.000 0.019 0.000 0.814 108 A HN 0.460 nan 8.150 nan 0.000 0.446 109 C N -0.962 118.363 119.300 0.041 0.000 2.466 109 C HA 0.034 4.494 4.460 0.001 0.000 0.278 109 C C 2.591 177.643 174.990 0.103 0.000 1.288 109 C CA 0.803 59.863 59.018 0.070 0.000 1.722 109 C CB -1.510 26.258 27.740 0.047 0.000 2.017 109 C HN 0.626 nan 8.230 nan 0.000 0.488 110 L N 1.484 122.740 121.223 0.055 0.000 2.079 110 L HA -0.165 4.175 4.340 0.001 0.000 0.210 110 L C 2.293 179.183 176.870 0.034 0.000 1.081 110 L CA 1.327 56.188 54.840 0.035 0.000 0.752 110 L CB -0.708 41.352 42.059 0.002 0.000 0.896 110 L HN 0.419 nan 8.230 nan 0.000 0.433 111 N N -0.404 118.319 118.700 0.039 0.000 2.142 111 N HA -0.119 4.622 4.740 0.001 0.000 0.186 111 N C 1.893 177.432 175.510 0.048 0.000 1.023 111 N CA 1.143 54.211 53.050 0.031 0.000 0.852 111 N CB -0.419 38.085 38.487 0.028 0.000 0.998 111 N HN 0.104 nan 8.380 nan 0.000 0.424 112 V N 1.494 121.466 119.914 0.098 0.000 2.343 112 V HA -0.161 3.959 4.120 0.001 0.000 0.247 112 V C 2.404 178.572 176.094 0.124 0.000 1.051 112 V CA 1.714 64.105 62.300 0.152 0.000 1.036 112 V CB -1.008 30.959 31.823 0.240 0.000 0.654 112 V HN 0.277 nan 8.190 nan 0.000 0.451 113 A N -0.442 122.451 122.820 0.122 0.000 1.902 113 A HA -0.202 4.118 4.320 0.001 0.000 0.217 113 A C 2.235 179.720 177.584 -0.166 0.000 1.181 113 A CA 1.661 53.608 52.037 -0.150 0.000 0.623 113 A CB -0.396 18.573 19.000 -0.051 0.000 0.818 113 A HN 0.524 nan 8.150 nan 0.000 0.443 114 E N -0.408 119.748 120.200 -0.073 0.000 2.051 114 E HA -0.218 4.133 4.350 0.001 0.000 0.192 114 E C 2.005 178.564 176.600 -0.068 0.000 0.991 114 E CA 1.388 57.746 56.400 -0.070 0.000 0.799 114 E CB -0.405 29.273 29.700 -0.038 0.000 0.748 114 E HN 0.854 nan 8.360 nan 0.000 0.449 115 E N 0.295 120.470 120.200 -0.041 0.000 2.085 115 E HA -0.159 4.192 4.350 0.001 0.000 0.194 115 E C 1.797 178.365 176.600 -0.053 0.000 0.994 115 E CA 1.176 57.559 56.400 -0.029 0.000 0.801 115 E CB 0.012 29.714 29.700 0.003 0.000 0.743 115 E HN 0.170 nan 8.360 nan 0.000 0.453 116 M N -0.849 118.696 119.600 -0.093 0.000 2.495 116 M HA 0.179 4.659 4.480 0.001 0.000 0.237 116 M C 0.930 177.112 176.300 -0.195 0.000 1.131 116 M CA 0.595 55.817 55.300 -0.130 0.000 1.032 116 M CB 1.085 33.606 32.600 -0.132 0.000 1.513 116 M HN 0.303 nan 8.290 nan 0.000 0.488 117 G N 1.903 110.585 108.800 -0.196 0.000 2.221 117 G HA2 -0.210 3.751 3.960 0.001 0.000 0.265 117 G HA3 -0.210 3.751 3.960 0.001 0.000 0.265 117 G C 0.019 174.759 174.900 -0.267 0.000 1.041 117 G CA -0.004 44.984 45.100 -0.186 0.000 0.807 117 G HN 0.334 nan 8.290 nan 0.000 0.502 118 R N -0.717 119.523 120.500 -0.434 0.000 3.112 118 R HA 0.817 5.158 4.340 0.001 0.000 0.227 118 R C -0.034 176.052 176.300 -0.356 0.000 1.519 118 R CA -0.719 55.059 56.100 -0.537 0.000 1.051 118 R CB 0.506 30.031 30.300 -1.291 0.000 1.652 118 R HN 0.301 nan 8.270 nan 0.000 0.517 119 E N 0.245 120.314 120.200 -0.218 0.000 2.343 119 E HA 0.466 4.817 4.350 0.001 0.000 0.270 119 E C -1.013 175.661 176.600 0.123 0.000 0.895 119 E CA -0.932 55.431 56.400 -0.060 0.000 0.767 119 E CB 2.690 32.359 29.700 -0.052 0.000 1.248 119 E HN 0.098 nan 8.360 nan 0.000 0.440 120 V N 2.200 122.136 119.914 0.036 0.000 2.540 120 V HA 0.419 4.539 4.120 0.001 0.000 0.302 120 V C -0.933 175.129 176.094 -0.052 0.000 1.035 120 V CA -0.670 61.684 62.300 0.089 0.000 0.873 120 V CB 1.004 32.853 31.823 0.043 0.000 0.992 120 V HN 0.477 nan 8.190 nan 0.000 0.428 121 F N 4.542 124.454 119.950 -0.063 0.000 2.436 121 F HA 0.601 5.128 4.527 0.001 0.000 0.340 121 F C -0.103 175.622 175.800 -0.126 0.000 1.113 121 F CA -0.626 57.316 58.000 -0.097 0.000 1.022 121 F CB 1.756 40.733 39.000 -0.038 0.000 1.128 121 F HN 0.312 nan 8.300 nan 0.000 0.466 122 L N 5.273 126.443 121.223 -0.087 0.000 2.275 122 L HA 0.505 4.846 4.340 0.001 0.000 0.288 122 L C -1.041 175.883 176.870 0.089 0.000 1.046 122 L CA -0.648 54.167 54.840 -0.041 0.000 0.805 122 L CB 0.933 42.913 42.059 -0.133 0.000 1.193 122 L HN 0.524 nan 8.230 nan 0.000 0.426 123 L N 4.828 126.096 121.223 0.075 0.000 2.325 123 L HA 0.314 4.655 4.340 0.001 0.000 0.284 123 L C 1.243 178.214 176.870 0.169 0.000 1.089 123 L CA 0.770 55.666 54.840 0.092 0.000 0.836 123 L CB 0.826 42.856 42.059 -0.048 0.000 1.184 123 L HN 0.923 nan 8.230 nan 0.000 0.444 124 T N 0.843 115.516 114.554 0.198 0.000 3.044 124 T HA 0.201 4.552 4.350 0.001 0.000 0.255 124 T C 0.586 175.391 174.700 0.176 0.000 1.073 124 T CA 0.377 62.596 62.100 0.199 0.000 1.125 124 T CB 0.119 69.098 68.868 0.185 0.000 0.908 124 T HN 0.621 nan 8.240 nan 0.000 0.480 125 E N -0.675 119.624 120.200 0.165 0.000 2.416 125 E HA 0.563 4.914 4.350 0.001 0.000 0.280 125 E C -1.869 174.829 176.600 0.164 0.000 1.055 125 E CA -0.890 55.602 56.400 0.152 0.000 0.825 125 E CB 1.848 31.605 29.700 0.095 0.000 1.312 125 E HN 0.221 nan 8.360 nan 0.000 0.452 126 M N 1.043 120.743 119.600 0.168 0.000 2.644 126 M HA 0.320 4.800 4.480 0.001 0.000 0.304 126 M C 0.022 176.386 176.300 0.107 0.000 1.215 126 M CA -0.682 54.746 55.300 0.214 0.000 0.871 126 M CB 2.213 35.051 32.600 0.397 0.000 1.740 126 M HN 0.585 nan 8.290 nan 0.000 0.464 127 S N -1.884 113.895 115.700 0.132 0.000 2.701 127 S HA 0.152 4.622 4.470 0.001 0.000 0.242 127 S C 0.284 174.888 174.600 0.007 0.000 1.025 127 S CA -0.657 57.562 58.200 0.031 0.000 1.016 127 S CB -0.346 62.881 63.200 0.045 0.000 0.977 127 S HN 0.806 nan 8.310 nan 0.000 0.546 128 H N 1.855 120.948 119.070 0.038 0.000 2.660 128 H HA 0.440 4.997 4.556 0.001 0.000 0.374 128 H C -2.830 172.510 175.328 0.021 0.000 1.291 128 H CA -1.677 54.390 56.048 0.032 0.000 1.437 128 H CB -1.032 28.758 29.762 0.045 0.000 1.509 128 H HN 0.060 nan 8.280 nan 0.000 0.614 129 P HA 0.104 nan 4.420 nan 0.000 0.271 129 P C 0.823 178.067 177.300 -0.094 0.000 1.220 129 P CA 1.103 64.171 63.100 -0.054 0.000 0.768 129 P CB 0.878 32.590 31.700 0.019 0.000 0.848 130 G N 2.824 111.530 108.800 -0.157 0.000 2.232 130 G HA2 -0.293 3.667 3.960 0.001 0.000 0.226 130 G HA3 -0.293 3.667 3.960 0.001 0.000 0.226 130 G C 1.084 175.846 174.900 -0.230 0.000 0.996 130 G CA 0.356 45.377 45.100 -0.131 0.000 0.626 130 G HN 0.679 nan 8.290 nan 0.000 0.509 131 A N 1.082 123.619 122.820 -0.473 0.000 2.067 131 A HA 0.165 4.485 4.320 0.001 0.000 0.219 131 A C 2.068 179.534 177.584 -0.196 0.000 1.158 131 A CA 2.204 54.019 52.037 -0.369 0.000 0.661 131 A CB -0.351 18.368 19.000 -0.468 0.000 0.801 131 A HN 0.895 nan 8.150 nan 0.000 0.452 132 E N 0.272 120.351 120.200 -0.202 0.000 2.347 132 E HA -0.142 4.208 4.350 0.001 0.000 0.196 132 E C 1.698 178.157 176.600 -0.236 0.000 1.008 132 E CA 1.012 57.311 56.400 -0.169 0.000 0.852 132 E CB -0.584 29.030 29.700 -0.144 0.000 0.783 132 E HN 0.695 nan 8.360 nan 0.000 0.505 133 M N -0.642 118.755 119.600 -0.338 0.000 2.099 133 M HA -0.012 4.469 4.480 0.001 0.000 0.262 133 M C 1.239 176.975 176.300 -0.939 0.000 1.067 133 M CA 1.915 56.810 55.300 -0.675 0.000 1.124 133 M CB -0.139 31.963 32.600 -0.830 0.000 1.353 133 M HN 0.084 nan 8.290 nan 0.000 0.410 134 F N -2.057 117.843 119.950 -0.082 0.000 2.671 134 F HA 0.251 4.779 4.527 0.001 0.000 0.303 134 F C 1.839 177.598 175.800 -0.069 0.000 0.935 134 F CA -0.327 57.621 58.000 -0.086 0.000 1.136 134 F CB -0.056 38.861 39.000 -0.138 0.000 0.929 134 F HN -0.135 nan 8.300 nan 0.000 0.659 135 I N 0.648 121.272 120.570 0.090 0.000 2.179 135 I HA -0.294 3.876 4.170 0.001 0.000 0.242 135 I C 2.573 178.726 176.117 0.059 0.000 1.088 135 I CA 1.624 62.975 61.300 0.085 0.000 1.357 135 I CB -0.478 37.585 38.000 0.104 0.000 1.051 135 I HN 0.267 nan 8.210 nan 0.000 0.409 136 Q N 1.031 120.834 119.800 0.005 0.000 2.112 136 Q HA -0.220 4.120 4.340 0.001 0.000 0.206 136 Q C 2.162 178.165 176.000 0.005 0.000 0.987 136 Q CA 2.125 57.924 55.803 -0.007 0.000 0.858 136 Q CB -0.318 28.392 28.738 -0.047 0.000 0.905 136 Q HN 0.590 nan 8.270 nan 0.000 0.420 137 G N -0.614 108.187 108.800 0.002 0.000 2.484 137 G HA2 -0.076 3.885 3.960 0.001 0.000 0.218 137 G HA3 -0.076 3.885 3.960 0.001 0.000 0.218 137 G C 1.162 176.085 174.900 0.039 0.000 1.130 137 G CA 0.661 45.769 45.100 0.012 0.000 0.784 137 G HN 0.456 nan 8.290 nan 0.000 0.543 138 A N 0.235 123.094 122.820 0.064 0.000 2.220 138 A HA 0.680 5.001 4.320 0.001 0.000 0.211 138 A C 2.515 180.152 177.584 0.088 0.000 1.176 138 A CA 1.226 53.313 52.037 0.084 0.000 0.834 138 A CB -0.174 18.895 19.000 0.115 0.000 0.868 138 A HN 0.492 nan 8.150 nan 0.000 0.488 139 A N 1.026 123.893 122.820 0.079 0.000 1.884 139 A HA -0.268 4.052 4.320 0.001 0.000 0.219 139 A C 1.732 179.352 177.584 0.061 0.000 1.197 139 A CA 2.214 54.299 52.037 0.080 0.000 0.637 139 A CB -0.627 18.408 19.000 0.059 0.000 0.827 139 A HN 0.412 nan 8.150 nan 0.000 0.450 140 D N -1.014 119.407 120.400 0.036 0.000 2.117 140 D HA -0.129 4.512 4.640 0.001 0.000 0.197 140 D C 1.931 178.251 176.300 0.034 0.000 0.987 140 D CA 1.422 55.435 54.000 0.020 0.000 0.829 140 D CB -0.362 40.441 40.800 0.005 0.000 0.961 140 D HN 0.709 nan 8.370 nan 0.000 0.460 141 E N -0.085 120.142 120.200 0.046 0.000 2.150 141 E HA -0.104 4.247 4.350 0.001 0.000 0.193 141 E C 2.165 178.808 176.600 0.073 0.000 0.985 141 E CA 0.401 56.833 56.400 0.053 0.000 0.814 141 E CB 0.030 29.762 29.700 0.054 0.000 0.752 141 E HN 0.267 nan 8.360 nan 0.000 0.466 142 I N 0.533 121.160 120.570 0.094 0.000 2.286 142 I HA -0.201 3.970 4.170 0.001 0.000 0.245 142 I C 2.497 178.695 176.117 0.136 0.000 1.104 142 I CA 0.823 62.196 61.300 0.122 0.000 1.397 142 I CB -0.220 37.874 38.000 0.155 0.000 1.072 142 I HN 0.125 nan 8.210 nan 0.000 0.417 143 A N 1.026 123.914 122.820 0.113 0.000 1.902 143 A HA -0.195 4.126 4.320 0.001 0.000 0.217 143 A C 2.380 180.018 177.584 0.089 0.000 1.181 143 A CA 1.436 53.537 52.037 0.107 0.000 0.623 143 A CB -0.543 18.454 19.000 -0.004 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 R N -1.138 119.394 120.500 0.053 0.000 2.096 144 R HA -0.102 4.238 4.340 0.001 0.000 0.235 144 R C 2.345 178.687 176.300 0.070 0.000 1.127 144 R CA 1.581 57.708 56.100 0.045 0.000 0.968 144 R CB -0.451 29.866 30.300 0.029 0.000 0.861 144 R HN 0.715 nan 8.270 nan 0.000 0.440 145 M N 0.386 120.035 119.600 0.081 0.000 2.117 145 M HA -0.102 4.379 4.480 0.001 0.000 0.262 145 M C 2.042 178.401 176.300 0.098 0.000 1.065 145 M CA 2.158 57.505 55.300 0.079 0.000 1.114 145 M CB -0.352 32.295 32.600 0.078 0.000 1.361 145 M HN 0.237 nan 8.290 nan 0.000 0.408 146 G N -0.047 108.844 108.800 0.153 0.000 2.446 146 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 146 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 146 G C 1.335 176.355 174.900 0.200 0.000 1.168 146 G CA 1.127 46.342 45.100 0.191 0.000 0.771 146 G HN 0.406 nan 8.290 nan 0.000 0.551 147 V N 1.467 121.510 119.914 0.216 0.000 2.332 147 V HA -0.176 3.945 4.120 0.001 0.000 0.248 147 V C 2.374 178.523 176.094 0.091 0.000 1.055 147 V CA 2.187 64.581 62.300 0.156 0.000 1.038 147 V CB -0.360 31.512 31.823 0.080 0.000 0.651 147 V HN 0.325 nan 8.190 nan 0.000 0.450 148 D N -0.427 120.016 120.400 0.071 0.000 2.348 148 D HA 0.009 4.650 4.640 0.001 0.000 0.216 148 D C 1.725 178.048 176.300 0.040 0.000 0.970 148 D CA 0.731 54.760 54.000 0.047 0.000 0.889 148 D CB 0.175 40.999 40.800 0.040 0.000 0.912 148 D HN 0.376 nan 8.370 nan 0.000 0.524 149 L N -0.505 120.744 121.223 0.044 0.000 2.607 149 L HA 0.186 4.527 4.340 0.001 0.000 0.228 149 L C 1.277 178.155 176.870 0.014 0.000 1.123 149 L CA 0.116 54.972 54.840 0.025 0.000 0.890 149 L CB 0.201 42.273 42.059 0.021 0.000 1.103 149 L HN 0.041 nan 8.230 nan 0.000 0.468 150 G N 0.436 109.251 108.800 0.026 0.000 2.143 150 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 150 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 150 G C 0.247 175.142 174.900 -0.008 0.000 0.991 150 G CA 0.073 45.182 45.100 0.014 0.000 0.689 150 G HN 0.110 nan 8.290 nan 0.000 0.522 151 V N 0.775 120.680 119.914 -0.015 0.000 2.585 151 V HA 0.297 4.418 4.120 0.001 0.000 0.296 151 V C 1.234 177.269 176.094 -0.100 0.000 1.035 151 V CA 0.547 62.762 62.300 -0.142 0.000 1.084 151 V CB 1.466 33.115 31.823 -0.290 0.000 0.953 151 V HN 0.265 nan 8.190 nan 0.000 0.483 152 K N 2.542 122.835 120.400 -0.178 0.000 2.402 152 K HA 0.290 4.610 4.320 0.001 0.000 0.203 152 K C -0.070 176.470 176.600 -0.100 0.000 1.077 152 K CA 0.052 56.313 56.287 -0.043 0.000 1.051 152 K CB 0.443 32.914 32.500 -0.050 0.000 0.907 152 K HN 0.568 nan 8.250 nan 0.000 0.554 153 N N 0.675 119.099 118.700 -0.460 0.000 2.346 153 N HA 0.288 5.029 4.740 0.001 0.000 0.289 153 N C -1.223 173.901 175.510 -0.643 0.000 1.027 153 N CA -0.376 52.309 53.050 -0.608 0.000 0.864 153 N CB 1.482 39.065 38.487 -1.506 0.000 1.370 153 N HN -0.129 nan 8.380 nan 0.000 0.481 154 Y N -0.339 119.961 120.300 -0.001 0.000 2.545 154 Y HA 0.496 5.046 4.550 0.001 0.000 0.348 154 Y C 0.012 176.079 175.900 0.279 0.000 1.002 154 Y CA -0.939 57.247 58.100 0.142 0.000 1.039 154 Y CB 1.769 40.268 38.460 0.064 0.000 1.271 154 Y HN 0.087 nan 8.280 nan 0.000 0.467 155 V N 2.110 122.243 119.914 0.365 0.000 2.448 155 V HA 0.740 4.861 4.120 0.001 0.000 0.295 155 V C 0.279 176.474 176.094 0.167 0.000 1.025 155 V CA -0.703 61.731 62.300 0.223 0.000 0.859 155 V CB 1.321 33.221 31.823 0.129 0.000 0.988 155 V HN 0.948 nan 8.190 nan 0.000 0.431 156 G N 5.131 114.000 108.800 0.114 0.000 2.488 156 G HA2 0.715 4.675 3.960 0.001 0.000 0.318 156 G HA3 0.715 4.675 3.960 0.001 0.000 0.318 156 G C -2.732 172.209 174.900 0.069 0.000 1.188 156 G CA -1.449 43.702 45.100 0.084 0.000 0.944 156 G HN 0.546 nan 8.290 nan 0.000 0.495 157 P HA 0.170 nan 4.420 nan 0.000 0.276 157 P C -0.059 177.270 177.300 0.048 0.000 1.244 157 P CA -0.255 62.883 63.100 0.064 0.000 0.801 157 P CB 1.510 33.246 31.700 0.060 0.000 1.006 158 S N 0.968 116.699 115.700 0.053 0.000 2.437 158 S HA 0.291 4.761 4.470 0.001 0.000 0.304 158 S C 0.082 174.702 174.600 0.032 0.000 1.167 158 S CA 0.284 58.508 58.200 0.040 0.000 1.106 158 S CB -1.438 61.790 63.200 0.046 0.000 1.099 158 S HN 0.705 nan 8.310 nan 0.000 0.524 159 T N 3.679 118.248 114.554 0.025 0.000 2.665 159 T HA 0.496 4.847 4.350 0.001 0.000 0.303 159 T C -1.171 173.540 174.700 0.017 0.000 1.334 159 T CA -0.916 61.193 62.100 0.015 0.000 1.011 159 T CB 0.716 69.586 68.868 0.004 0.000 1.573 159 T HN 0.629 nan 8.240 nan 0.000 0.492 160 R N 1.672 122.178 120.500 0.010 0.000 2.694 160 R HA 0.315 4.655 4.340 0.001 0.000 0.268 160 R C -1.822 174.495 176.300 0.029 0.000 1.061 160 R CA -1.115 54.997 56.100 0.021 0.000 1.133 160 R CB -0.140 30.166 30.300 0.012 0.000 1.020 160 R HN 0.366 nan 8.270 nan 0.000 0.475 161 P HA -0.219 nan 4.420 nan 0.000 0.216 161 P C 0.325 177.601 177.300 -0.040 0.000 1.150 161 P CA 1.320 64.534 63.100 0.189 0.000 0.843 161 P CB 0.225 32.137 31.700 0.354 0.000 0.787 162 E N -0.478 119.698 120.200 -0.039 0.000 2.114 162 E HA -0.223 4.127 4.350 0.001 0.000 0.199 162 E C 2.009 178.455 176.600 -0.258 0.000 1.008 162 E CA 1.337 57.646 56.400 -0.151 0.000 0.810 162 E CB -0.618 29.044 29.700 -0.063 0.000 0.739 162 E HN 0.312 nan 8.360 nan 0.000 0.456 163 R N 0.098 120.494 120.500 -0.173 0.000 2.148 163 R HA 0.008 4.349 4.340 0.001 0.000 0.223 163 R C 2.332 178.503 176.300 -0.216 0.000 1.088 163 R CA 0.834 56.839 56.100 -0.159 0.000 0.985 163 R CB -0.316 29.933 30.300 -0.084 0.000 0.880 163 R HN 0.242 nan 8.270 nan 0.000 0.451 164 L N 0.257 121.320 121.223 -0.267 0.000 2.217 164 L HA -0.082 4.258 4.340 0.001 0.000 0.211 164 L C 2.597 179.158 176.870 -0.515 0.000 1.107 164 L CA 0.704 55.389 54.840 -0.257 0.000 0.783 164 L CB -0.380 41.638 42.059 -0.068 0.000 0.919 164 L HN 0.171 nan 8.230 nan 0.000 0.442 165 S N 0.318 115.409 115.700 -1.016 0.000 2.368 165 S HA -0.235 4.236 4.470 0.001 0.000 0.225 165 S C 2.174 176.527 174.600 -0.413 0.000 1.030 165 S CA 1.517 59.067 58.200 -1.083 0.000 0.999 165 S CB -0.049 62.512 63.200 -1.065 0.000 0.844 165 S HN 0.312 nan 8.310 nan 0.000 0.459 166 R N 0.888 121.202 120.500 -0.309 0.000 2.073 166 R HA 0.044 4.384 4.340 0.001 0.000 0.234 166 R C 2.179 178.390 176.300 -0.149 0.000 1.134 166 R CA 1.696 57.689 56.100 -0.178 0.000 0.952 166 R CB -1.245 28.972 30.300 -0.139 0.000 0.850 166 R HN 0.470 nan 8.270 nan 0.000 0.433 167 L N 0.629 121.758 121.223 -0.158 0.000 2.046 167 L HA -0.058 4.282 4.340 0.001 0.000 0.208 167 L C 2.275 179.052 176.870 -0.157 0.000 1.077 167 L CA 1.978 56.734 54.840 -0.141 0.000 0.747 167 L CB -0.665 41.325 42.059 -0.115 0.000 0.896 167 L HN 0.162 nan 8.230 nan 0.000 0.432 168 R N 0.320 120.740 120.500 -0.134 0.000 2.096 168 R HA -0.146 4.195 4.340 0.001 0.000 0.235 168 R C 2.058 178.314 176.300 -0.073 0.000 1.127 168 R CA 1.872 57.925 56.100 -0.079 0.000 0.968 168 R CB -0.496 29.818 30.300 0.022 0.000 0.861 168 R HN 0.608 nan 8.270 nan 0.000 0.440 169 E N -0.324 119.828 120.200 -0.080 0.000 2.150 169 E HA -0.145 4.205 4.350 0.001 0.000 0.193 169 E C 2.015 178.573 176.600 -0.069 0.000 0.985 169 E CA 1.408 57.774 56.400 -0.058 0.000 0.814 169 E CB -0.140 29.525 29.700 -0.057 0.000 0.752 169 E HN 0.397 nan 8.360 nan 0.000 0.466 170 I N 1.563 122.074 120.570 -0.097 0.000 2.233 170 I HA -0.196 3.975 4.170 0.001 0.000 0.243 170 I C 2.615 178.652 176.117 -0.133 0.000 1.093 170 I CA 0.935 62.174 61.300 -0.101 0.000 1.380 170 I CB -0.226 37.709 38.000 -0.109 0.000 1.067 170 I HN 0.150 nan 8.210 nan 0.000 0.413 171 I N -1.059 119.379 120.570 -0.221 0.000 3.251 171 I HA 0.315 4.485 4.170 0.001 0.000 0.277 171 I C 0.997 177.039 176.117 -0.125 0.000 1.268 171 I CA 0.423 61.549 61.300 -0.289 0.000 1.449 171 I CB -0.774 36.820 38.000 -0.678 0.000 1.083 171 I HN 0.251 nan 8.210 nan 0.000 0.464 172 G N 1.617 110.371 108.800 -0.077 0.000 2.746 172 G HA2 -0.197 3.764 3.960 0.001 0.000 0.685 172 G HA3 -0.197 3.764 3.960 0.001 0.000 0.685 172 G C 0.015 174.914 174.900 -0.002 0.000 1.350 172 G CA -0.070 45.016 45.100 -0.024 0.000 0.837 172 G HN 0.261 nan 8.290 nan 0.000 0.564 173 Q N -0.233 119.577 119.800 0.017 0.000 2.230 173 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 173 Q C 1.911 177.939 176.000 0.048 0.000 0.963 173 Q CA 1.853 57.676 55.803 0.032 0.000 0.866 173 Q CB -0.033 28.723 28.738 0.030 0.000 0.931 173 Q HN 0.709 nan 8.270 nan 0.000 0.452 174 D N 0.428 120.857 120.400 0.048 0.000 2.277 174 D HA 0.007 4.647 4.640 0.001 0.000 0.208 174 D C 0.365 176.726 176.300 0.100 0.000 0.962 174 D CA 0.252 54.291 54.000 0.065 0.000 0.865 174 D CB 0.209 41.039 40.800 0.049 0.000 0.939 174 D HN -0.016 nan 8.370 nan 0.000 0.510 175 S N 0.354 116.120 115.700 0.109 0.000 2.584 175 S HA 0.136 4.606 4.470 0.001 0.000 0.270 175 S C -0.125 174.613 174.600 0.229 0.000 1.346 175 S CA -0.484 57.826 58.200 0.183 0.000 1.018 175 S CB 0.677 64.004 63.200 0.212 0.000 0.899 175 S HN 0.078 nan 8.310 nan 0.000 0.542 176 F N 2.604 122.608 119.950 0.090 0.000 2.410 176 F HA 0.604 5.131 4.527 0.001 0.000 0.349 176 F C -0.674 175.229 175.800 0.172 0.000 1.117 176 F CA -1.020 57.033 58.000 0.088 0.000 1.104 176 F CB 0.667 39.680 39.000 0.021 0.000 1.122 176 F HN 0.335 nan 8.300 nan 0.000 0.483 177 L N 8.584 129.598 121.223 -0.349 0.000 2.362 177 L HA 0.663 5.004 4.340 0.001 0.000 0.275 177 L C -1.131 175.561 176.870 -0.296 0.000 0.998 177 L CA -0.727 54.022 54.840 -0.151 0.000 0.820 177 L CB 1.512 43.544 42.059 -0.044 0.000 1.270 177 L HN 0.576 nan 8.230 nan 0.000 0.415 178 I N 1.101 121.633 120.570 -0.063 0.000 2.646 178 I HA 0.894 5.064 4.170 0.001 0.000 0.299 178 I C -0.652 175.466 176.117 0.002 0.000 1.036 178 I CA -0.456 60.806 61.300 -0.063 0.000 1.074 178 I CB 2.145 40.139 38.000 -0.009 0.000 1.258 178 I HN 0.623 nan 8.210 nan 0.000 0.430 179 S N 4.326 120.020 115.700 -0.010 0.000 2.547 179 S HA 0.673 5.144 4.470 0.001 0.000 0.270 179 S C -2.825 171.779 174.600 0.005 0.000 1.150 179 S CA -0.898 57.309 58.200 0.011 0.000 0.850 179 S CB 2.160 65.375 63.200 0.026 0.000 1.118 179 S HN 0.564 nan 8.310 nan 0.000 0.461 191 E N 1.277 121.461 120.200 -0.027 0.000 2.152 191 E HA 0.102 4.453 4.350 0.001 0.000 0.192 191 E C 2.443 179.033 176.600 -0.018 0.000 0.983 191 E CA 1.570 57.951 56.400 -0.031 0.000 0.818 191 E CB -0.376 29.333 29.700 0.016 0.000 0.758 191 E HN 0.387 nan 8.360 nan 0.000 0.467 192 T N 0.981 115.548 114.554 0.022 0.000 2.746 192 T HA -0.089 4.261 4.350 0.001 0.000 0.267 192 T C 1.562 176.270 174.700 0.013 0.000 1.039 192 T CA 0.791 62.929 62.100 0.065 0.000 1.142 192 T CB -0.187 68.706 68.868 0.042 0.000 0.866 192 T HN 0.125 nan 8.240 nan 0.000 0.444 193 L N 0.636 121.832 121.223 -0.045 0.000 2.633 193 L HA 0.051 4.391 4.340 0.001 0.000 0.235 193 L C 2.474 179.246 176.870 -0.163 0.000 1.163 193 L CA 0.596 55.392 54.840 -0.074 0.000 0.859 193 L CB -0.378 41.647 42.059 -0.056 0.000 0.973 193 L HN 0.200 nan 8.230 nan 0.000 0.451 194 R N -0.833 119.481 120.500 -0.310 0.000 2.153 194 R HA -0.030 4.310 4.340 0.001 0.000 0.218 194 R C 1.493 177.336 176.300 -0.762 0.000 1.072 194 R CA 1.227 56.962 56.100 -0.608 0.000 0.990 194 R CB 0.070 29.801 30.300 -0.949 0.000 0.889 194 R HN 0.300 nan 8.270 nan 0.000 0.452 195 F N -0.686 119.247 119.950 -0.029 0.000 2.619 195 F HA 0.366 4.894 4.527 0.001 0.000 0.281 195 F C 0.959 176.726 175.800 -0.056 0.000 1.065 195 F CA -0.622 57.355 58.000 -0.037 0.000 1.304 195 F CB 0.182 39.161 39.000 -0.035 0.000 1.059 195 F HN -0.145 nan 8.300 nan 0.000 0.648 196 A N 0.587 123.460 122.820 0.087 0.000 2.316 196 A HA 0.240 4.560 4.320 0.001 0.000 0.284 196 A C 0.649 178.180 177.584 -0.089 0.000 1.115 196 A CA -0.390 51.636 52.037 -0.017 0.000 0.812 196 A CB 0.226 19.219 19.000 -0.012 0.000 1.064 196 A HN 0.243 nan 8.150 nan 0.000 0.489 197 D N 0.452 120.723 120.400 -0.215 0.000 2.234 197 D HA 0.199 4.840 4.640 0.001 0.000 0.205 197 D C 0.653 176.880 176.300 -0.122 0.000 0.962 197 D CA 1.742 55.619 54.000 -0.205 0.000 0.855 197 D CB 0.290 40.814 40.800 -0.459 0.000 0.951 197 D HN 0.667 nan 8.370 nan 0.000 0.500 198 A N 0.531 123.254 122.820 -0.161 0.000 2.572 198 A HA 0.590 4.910 4.320 0.001 0.000 0.295 198 A C -0.893 176.669 177.584 -0.037 0.000 1.072 198 A CA -0.809 51.205 52.037 -0.039 0.000 0.691 198 A CB 1.270 20.299 19.000 0.048 0.000 1.291 198 A HN 0.108 nan 8.150 nan 0.000 0.404 199 I N -0.827 119.737 120.570 -0.010 0.000 2.460 199 I HA 0.749 4.919 4.170 0.001 0.000 0.298 199 I C -0.814 175.298 176.117 -0.007 0.000 0.989 199 I CA -0.810 60.484 61.300 -0.010 0.000 1.173 199 I CB 1.543 39.539 38.000 -0.008 0.000 1.338 199 I HN 0.460 nan 8.210 nan 0.000 0.456 200 I N 5.787 126.350 120.570 -0.011 0.000 2.336 200 I HA 0.466 4.636 4.170 0.001 0.000 0.292 200 I C -0.614 175.497 176.117 -0.009 0.000 0.991 200 I CA -0.800 60.492 61.300 -0.014 0.000 1.227 200 I CB 1.711 39.698 38.000 -0.023 0.000 1.366 200 I HN 0.361 nan 8.210 nan 0.000 0.466 201 V N 5.447 125.356 119.914 -0.007 0.000 2.638 201 V HA 0.623 4.743 4.120 0.001 0.000 0.306 201 V C 0.471 176.563 176.094 -0.003 0.000 1.052 201 V CA -0.288 62.000 62.300 -0.019 0.000 0.885 201 V CB 1.518 33.322 31.823 -0.033 0.000 0.999 201 V HN 0.961 nan 8.190 nan 0.000 0.424 202 G N 2.946 111.724 108.800 -0.037 0.000 2.560 202 G HA2 0.144 4.104 3.960 0.001 0.000 0.212 202 G HA3 0.144 4.104 3.960 0.001 0.000 0.212 202 G C 1.045 175.620 174.900 -0.542 0.000 2.038 202 G CA -0.154 44.935 45.100 -0.019 0.000 0.728 202 G HN 0.555 nan 8.290 nan 0.000 0.784 203 R N 1.166 121.162 120.500 -0.839 0.000 2.113 203 R HA -0.149 4.191 4.340 0.001 0.000 0.244 203 R C 2.866 178.826 176.300 -0.566 0.000 1.142 203 R CA 2.113 57.574 56.100 -1.066 0.000 0.953 203 R CB -0.570 29.433 30.300 -0.494 0.000 0.860 203 R HN 0.462 nan 8.270 nan 0.000 0.438 204 S N -0.069 115.442 115.700 -0.315 0.000 2.469 204 S HA -0.091 4.379 4.470 0.001 0.000 0.238 204 S C 1.802 176.304 174.600 -0.163 0.000 0.998 204 S CA 1.013 59.099 58.200 -0.190 0.000 0.957 204 S CB -0.239 62.885 63.200 -0.126 0.000 0.764 204 S HN 0.280 nan 8.310 nan 0.000 0.514 205 I N 0.009 120.466 120.570 -0.187 0.000 2.899 205 I HA 0.075 4.245 4.170 0.001 0.000 0.257 205 I C 2.302 178.403 176.117 -0.027 0.000 1.115 205 I CA 0.453 61.701 61.300 -0.087 0.000 1.451 205 I CB -0.295 37.685 38.000 -0.033 0.000 1.251 205 I HN 0.366 nan 8.210 nan 0.000 0.456 206 Y N 0.894 121.189 120.300 -0.009 0.000 2.509 206 Y HA 0.133 4.683 4.550 0.001 0.000 0.293 206 Y C 1.658 177.560 175.900 0.003 0.000 1.133 206 Y CA 0.760 58.860 58.100 -0.000 0.000 1.283 206 Y CB -0.919 37.546 38.460 0.008 0.000 1.001 206 Y HN 0.055 nan 8.280 nan 0.000 0.555 207 L N 0.543 121.768 121.223 0.005 0.000 2.640 207 L HA 0.460 4.801 4.340 0.001 0.000 0.230 207 L C 1.264 178.139 176.870 0.009 0.000 1.123 207 L CA -0.182 54.690 54.840 0.053 0.000 0.900 207 L CB -0.276 41.769 42.059 -0.025 0.000 1.146 207 L HN 0.253 nan 8.230 nan 0.000 0.484 208 A N 0.224 123.035 122.820 -0.014 0.000 2.445 208 A HA -0.062 4.258 4.320 0.001 0.000 0.242 208 A C 0.955 178.543 177.584 0.007 0.000 1.075 208 A CA 0.040 52.067 52.037 -0.016 0.000 0.777 208 A CB 0.311 19.293 19.000 -0.031 0.000 1.013 208 A HN 0.243 nan 8.150 nan 0.000 0.493 209 D N 0.488 120.890 120.400 0.002 0.000 2.178 209 D HA -0.100 4.541 4.640 0.001 0.000 0.202 209 D C 0.260 176.566 176.300 0.011 0.000 0.974 209 D CA 1.318 55.324 54.000 0.010 0.000 0.841 209 D CB 0.167 40.970 40.800 0.005 0.000 0.953 209 D HN 0.471 nan 8.370 nan 0.000 0.478 210 N N -0.779 117.923 118.700 0.003 0.000 2.746 210 N HA 0.196 4.936 4.740 0.001 0.000 0.250 210 N C -2.263 173.244 175.510 -0.005 0.000 1.146 210 N CA -1.698 51.354 53.050 0.004 0.000 0.828 210 N CB 1.562 40.049 38.487 -0.000 0.000 1.158 210 N HN -0.122 nan 8.380 nan 0.000 0.519 211 P HA -0.094 nan 4.420 nan 0.000 0.215 211 P C 1.077 178.369 177.300 -0.014 0.000 1.153 211 P CA 1.308 64.411 63.100 0.004 0.000 0.853 211 P CB 0.381 32.100 31.700 0.031 0.000 0.788 212 A N 0.054 122.887 122.820 0.022 0.000 1.883 212 A HA -0.160 4.160 4.320 0.001 0.000 0.217 212 A C 2.353 179.863 177.584 -0.124 0.000 1.186 212 A CA 2.332 54.399 52.037 0.050 0.000 0.624 212 A CB -1.669 17.438 19.000 0.178 0.000 0.822 212 A HN 0.199 nan 8.150 nan 0.000 0.444 213 A N -0.341 122.438 122.820 -0.070 0.000 1.933 213 A HA 0.169 4.490 4.320 0.001 0.000 0.218 213 A C 2.475 179.970 177.584 -0.148 0.000 1.175 213 A CA 2.073 54.048 52.037 -0.102 0.000 0.628 213 A CB -0.927 18.046 19.000 -0.045 0.000 0.814 213 A HN 1.042 nan 8.150 nan 0.000 0.444 214 A N -0.067 122.680 122.820 -0.122 0.000 1.873 214 A HA 0.178 4.498 4.320 0.001 0.000 0.215 214 A C 2.531 180.012 177.584 -0.171 0.000 1.186 214 A CA 2.077 54.043 52.037 -0.119 0.000 0.616 214 A CB -1.082 17.866 19.000 -0.087 0.000 0.823 214 A HN 1.034 nan 8.150 nan 0.000 0.442 215 A N -0.096 122.590 122.820 -0.224 0.000 1.877 215 A HA 0.146 4.467 4.320 0.001 0.000 0.216 215 A C 2.526 179.838 177.584 -0.454 0.000 1.186 215 A CA 2.209 54.077 52.037 -0.283 0.000 0.620 215 A CB -1.118 17.733 19.000 -0.248 0.000 0.822 215 A HN 1.116 nan 8.150 nan 0.000 0.443 216 A N -0.507 121.861 122.820 -0.755 0.000 1.940 216 A HA 0.067 4.387 4.320 0.001 0.000 0.219 216 A C 2.396 179.821 177.584 -0.266 0.000 1.176 216 A CA 2.064 53.699 52.037 -0.669 0.000 0.631 216 A CB -1.375 17.278 19.000 -0.578 0.000 0.814 216 A HN 0.748 nan 8.150 nan 0.000 0.446 217 G N -0.115 108.563 108.800 -0.202 0.000 2.402 217 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 217 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 217 G C 1.535 176.379 174.900 -0.094 0.000 1.162 217 G CA 1.052 46.083 45.100 -0.115 0.000 0.777 217 G HN 0.477 nan 8.290 nan 0.000 0.539 218 I N 0.664 121.170 120.570 -0.107 0.000 2.179 218 I HA -0.153 4.017 4.170 0.001 0.000 0.242 218 I C 2.575 178.658 176.117 -0.057 0.000 1.088 218 I CA 0.930 62.185 61.300 -0.075 0.000 1.357 218 I CB -0.207 37.748 38.000 -0.075 0.000 1.051 218 I HN 0.113 nan 8.210 nan 0.000 0.409 219 I N 0.358 120.888 120.570 -0.067 0.000 2.657 219 I HA -0.201 3.969 4.170 0.001 0.000 0.261 219 I C 0.619 176.727 176.117 -0.015 0.000 1.212 219 I CA 0.736 62.021 61.300 -0.024 0.000 1.453 219 I CB -0.349 37.652 38.000 0.001 0.000 1.092 219 I HN 0.169 nan 8.210 nan 0.000 0.452 220 E N 2.578 122.759 120.200 -0.031 0.000 1.858 220 E HA 0.176 4.527 4.350 0.001 0.000 0.267 220 E C -0.034 176.555 176.600 -0.019 0.000 1.215 220 E CA 0.111 56.500 56.400 -0.020 0.000 0.952 220 E CB 0.157 29.842 29.700 -0.026 0.000 1.058 220 E HN 0.400 nan 8.360 nan 0.000 0.407 221 S N 0.000 115.693 115.700 -0.012 0.000 2.498 221 S HA 0.000 4.470 4.470 0.001 0.000 0.327 221 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 221 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517