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 3n78_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRXXGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GXXXVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.156 177.300 -0.240 0.000 1.155 2 P CA 0.000 62.827 63.100 -0.456 0.000 0.800 2 P CB 0.000 31.519 31.700 -0.302 0.000 0.726 3 F N 1.088 120.904 119.950 -0.224 0.000 2.250 3 F HA -0.043 4.483 4.527 -0.002 0.000 0.301 3 F C 0.731 176.481 175.800 -0.083 0.000 1.077 3 F CA 1.544 59.425 58.000 -0.198 0.000 1.348 3 F CB 0.242 39.148 39.000 -0.157 0.000 1.040 3 F HN 0.249 nan 8.300 nan 0.000 0.509 4 T N 0.463 115.078 114.554 0.103 0.000 2.799 4 T HA 0.084 4.432 4.350 -0.002 0.000 0.286 4 T C -1.200 173.537 174.700 0.061 0.000 0.973 4 T CA -0.339 61.805 62.100 0.073 0.000 1.035 4 T CB 0.594 69.521 68.868 0.098 0.000 0.932 4 T HN 0.061 nan 8.240 nan 0.000 0.469 5 Y N 3.618 123.921 120.300 0.004 0.000 2.770 5 Y HA 0.187 4.736 4.550 -0.002 0.000 0.342 5 Y C 0.661 176.597 175.900 0.061 0.000 1.221 5 Y CA -0.014 58.139 58.100 0.088 0.000 1.560 5 Y CB -0.022 38.456 38.460 0.030 0.000 1.213 5 Y HN 0.566 nan 8.280 nan 0.000 0.525 6 S N 7.058 122.522 115.700 -0.394 0.000 2.422 6 S HA 0.341 4.810 4.470 -0.002 0.000 0.298 6 S C 1.155 175.374 174.600 -0.634 0.000 1.118 6 S CA -0.793 57.166 58.200 -0.402 0.000 1.083 6 S CB 0.096 63.154 63.200 -0.236 0.000 0.971 6 S HN 0.824 nan 8.310 nan 0.000 0.478 7 I N 3.863 124.111 120.570 -0.538 0.000 2.032 7 I HA -0.187 3.982 4.170 -0.002 0.000 0.231 7 I C 2.714 178.701 176.117 -0.217 0.000 1.035 7 I CA 1.505 62.568 61.300 -0.396 0.000 1.312 7 I CB -0.564 37.289 38.000 -0.244 0.000 1.041 7 I HN 0.790 nan 8.210 nan 0.000 0.390 8 E N 1.037 121.150 120.200 -0.145 0.000 2.257 8 E HA -0.414 3.935 4.350 -0.002 0.000 0.229 8 E C 2.051 178.625 176.600 -0.043 0.000 1.089 8 E CA 2.548 58.902 56.400 -0.077 0.000 0.947 8 E CB -0.192 29.466 29.700 -0.070 0.000 0.808 8 E HN 0.553 nan 8.360 nan 0.000 0.471 9 A N -0.012 122.773 122.820 -0.059 0.000 1.865 9 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 9 A C 2.465 180.116 177.584 0.112 0.000 1.191 9 A CA 2.499 54.539 52.037 0.005 0.000 0.623 9 A CB -1.157 17.808 19.000 -0.058 0.000 0.826 9 A HN 0.434 nan 8.150 nan 0.000 0.444 10 T N -0.857 113.776 114.554 0.131 0.000 2.778 10 T HA -0.177 4.171 4.350 -0.002 0.000 0.269 10 T C 2.053 176.858 174.700 0.174 0.000 1.050 10 T CA 1.746 63.941 62.100 0.157 0.000 1.137 10 T CB -0.223 68.696 68.868 0.084 0.000 0.860 10 T HN 0.475 nan 8.240 nan 0.000 0.468 11 R N 0.595 121.171 120.500 0.127 0.000 2.075 11 R HA 0.064 4.403 4.340 -0.002 0.000 0.226 11 R C 1.864 178.221 176.300 0.095 0.000 1.114 11 R CA 0.838 57.028 56.100 0.149 0.000 0.972 11 R CB -0.121 30.234 30.300 0.091 0.000 0.869 11 R HN 0.193 nan 8.270 nan 0.000 0.437 12 N N 0.364 119.102 118.700 0.064 0.000 2.609 12 N HA -0.035 4.703 4.740 -0.002 0.000 0.190 12 N C -0.453 175.089 175.510 0.053 0.000 1.157 12 N CA 0.528 53.605 53.050 0.046 0.000 0.918 12 N CB 0.057 38.561 38.487 0.028 0.000 0.978 12 N HN 0.131 nan 8.380 nan 0.000 0.448 13 L N 0.822 122.087 121.223 0.070 0.000 2.265 13 L HA 0.352 4.691 4.340 -0.002 0.000 0.288 13 L C 0.732 177.617 176.870 0.024 0.000 1.058 13 L CA -0.724 54.153 54.840 0.062 0.000 0.809 13 L CB 0.837 42.945 42.059 0.083 0.000 1.179 13 L HN 0.056 nan 8.230 nan 0.000 0.429 14 A N 2.634 125.467 122.820 0.021 0.000 2.482 14 A HA 0.069 4.388 4.320 -0.002 0.000 0.249 14 A C 1.367 178.941 177.584 -0.016 0.000 1.114 14 A CA 0.649 52.689 52.037 0.004 0.000 0.797 14 A CB 0.089 19.096 19.000 0.012 0.000 1.067 14 A HN 0.874 nan 8.150 nan 0.000 0.514 15 T N -3.219 111.319 114.554 -0.026 0.000 3.035 15 T HA -0.065 4.283 4.350 -0.002 0.000 0.259 15 T C 1.540 176.232 174.700 -0.013 0.000 1.078 15 T CA 1.451 63.526 62.100 -0.043 0.000 1.132 15 T CB -0.796 68.044 68.868 -0.047 0.000 0.900 15 T HN 1.117 nan 8.240 nan 0.000 0.480 16 T N 0.270 114.825 114.554 0.001 0.000 3.155 16 T HA 0.062 4.410 4.350 -0.002 0.000 0.264 16 T C 1.318 176.030 174.700 0.021 0.000 1.160 16 T CA 0.848 62.955 62.100 0.013 0.000 1.075 16 T CB -0.498 68.379 68.868 0.014 0.000 0.921 16 T HN 0.638 nan 8.240 nan 0.000 0.533 17 E N -0.269 119.943 120.200 0.019 0.000 2.364 17 E HA 0.181 4.530 4.350 -0.002 0.000 0.203 17 E C 0.378 176.995 176.600 0.028 0.000 0.888 17 E CA -0.567 55.855 56.400 0.037 0.000 0.989 17 E CB 0.346 30.076 29.700 0.050 0.000 0.985 17 E HN 0.239 nan 8.360 nan 0.000 0.499 18 R N 0.959 121.457 120.500 -0.003 0.000 2.505 18 R HA -0.110 4.229 4.340 -0.002 0.000 0.274 18 R C 0.941 177.239 176.300 -0.004 0.000 0.955 18 R CA 0.149 56.232 56.100 -0.028 0.000 1.109 18 R CB -0.090 30.175 30.300 -0.057 0.000 0.890 18 R HN 0.329 nan 8.270 nan 0.000 0.415 19 C N 2.228 121.503 119.300 -0.040 0.000 2.450 19 C HA 0.053 4.512 4.460 -0.002 0.000 0.279 19 C C 1.221 176.241 174.990 0.050 0.000 1.335 19 C CA 0.106 59.112 59.018 -0.021 0.000 1.749 19 C CB -0.178 27.497 27.740 -0.108 0.000 1.963 19 C HN 0.483 nan 8.230 nan 0.000 0.501 20 I N 1.868 122.486 120.570 0.080 0.000 2.354 20 I HA 0.310 4.479 4.170 -0.002 0.000 0.292 20 I C -0.378 175.881 176.117 0.237 0.000 0.989 20 I CA -0.012 61.411 61.300 0.205 0.000 1.188 20 I CB 0.722 38.866 38.000 0.239 0.000 1.342 20 I HN 0.247 nan 8.210 nan 0.000 0.457 21 Q N 3.850 123.791 119.800 0.235 0.000 2.307 21 Q HA 0.273 4.612 4.340 -0.002 0.000 0.262 21 Q C -0.661 175.453 176.000 0.191 0.000 0.961 21 Q CA -0.668 55.242 55.803 0.180 0.000 0.882 21 Q CB 2.298 31.093 28.738 0.094 0.000 1.264 21 Q HN 0.431 nan 8.270 nan 0.000 0.446 22 D N 2.378 122.857 120.400 0.131 0.000 2.350 22 D HA 0.242 4.881 4.640 -0.002 0.000 0.249 22 D C 0.481 176.670 176.300 -0.185 0.000 1.119 22 D CA -0.173 53.729 54.000 -0.163 0.000 0.886 22 D CB 0.584 41.299 40.800 -0.141 0.000 1.195 22 D HN 0.625 nan 8.370 nan 0.000 0.437 23 I N -0.301 120.070 120.570 -0.332 0.000 4.051 23 I HA 0.242 4.410 4.170 -0.002 0.000 0.333 23 I C 1.205 177.168 176.117 -0.257 0.000 1.399 23 I CA -0.615 60.556 61.300 -0.216 0.000 1.087 23 I CB 0.286 38.195 38.000 -0.152 0.000 1.625 23 I HN 0.063 nan 8.210 nan 0.000 0.617 24 R N 1.799 122.077 120.500 -0.371 0.000 2.159 24 R HA -0.041 4.297 4.340 -0.002 0.000 0.237 24 R C 0.031 176.227 176.300 -0.174 0.000 1.131 24 R CA 1.696 57.612 56.100 -0.306 0.000 0.982 24 R CB -0.434 29.652 30.300 -0.356 0.000 0.868 24 R HN 0.534 nan 8.270 nan 0.000 0.453 25 N N -0.709 117.907 118.700 -0.140 0.000 2.660 25 N HA 0.298 5.036 4.740 -0.002 0.000 0.316 25 N C -1.028 174.439 175.510 -0.072 0.000 1.774 25 N CA -0.058 52.940 53.050 -0.085 0.000 0.946 25 N CB 2.114 40.566 38.487 -0.059 0.000 1.322 25 N HN 0.097 nan 8.380 nan 0.000 0.492 26 A N 0.286 123.057 122.820 -0.081 0.000 2.904 26 A HA 0.221 4.540 4.320 -0.002 0.000 0.213 26 A C -2.682 174.863 177.584 -0.066 0.000 1.506 26 A CA -0.673 51.327 52.037 -0.062 0.000 1.486 26 A CB -0.416 18.551 19.000 -0.055 0.000 1.093 26 A HN 0.094 nan 8.150 nan 0.000 0.805 27 P HA 0.360 nan 4.420 nan 0.000 0.271 27 P C -0.135 177.134 177.300 -0.050 0.000 1.244 27 P CA -0.050 63.009 63.100 -0.069 0.000 0.793 27 P CB 0.663 32.325 31.700 -0.063 0.000 0.984 28 V N -0.074 119.811 119.914 -0.048 0.000 2.394 28 V HA 0.538 4.657 4.120 -0.002 0.000 0.282 28 V C 0.989 177.066 176.094 -0.029 0.000 1.031 28 V CA -0.814 61.465 62.300 -0.034 0.000 0.881 28 V CB 0.405 32.209 31.823 -0.030 0.000 0.982 28 V HN 0.697 nan 8.190 nan 0.000 0.451 29 R N 2.943 123.429 120.500 -0.023 0.000 2.526 29 R HA 0.313 4.651 4.340 -0.002 0.000 0.319 29 R C 1.137 177.425 176.300 -0.019 0.000 0.888 29 R CA 1.298 57.386 56.100 -0.020 0.000 1.127 29 R CB -2.101 28.190 30.300 -0.015 0.000 0.888 29 R HN 2.266 nan 8.270 nan 0.000 0.410 30 N N 1.254 119.942 118.700 -0.021 0.000 2.754 30 N HA -0.181 4.557 4.740 -0.002 0.000 0.248 30 N C 0.075 175.572 175.510 -0.022 0.000 1.093 30 N CA 1.610 54.648 53.050 -0.019 0.000 0.699 30 N CB -1.436 37.042 38.487 -0.015 0.000 1.016 30 N HN 1.004 nan 8.380 nan 0.000 0.552 31 R N -0.790 119.693 120.500 -0.028 0.000 2.604 31 R HA 0.516 4.854 4.340 -0.002 0.000 0.281 31 R C 0.536 176.811 176.300 -0.042 0.000 1.020 31 R CA -0.002 56.080 56.100 -0.031 0.000 0.899 31 R CB 1.608 31.890 30.300 -0.030 0.000 1.205 31 R HN 0.472 nan 8.270 nan 0.000 0.450 32 S N -0.469 115.205 115.700 -0.042 0.000 2.605 32 S HA -0.007 4.462 4.470 -0.002 0.000 0.217 32 S C 0.503 175.063 174.600 -0.068 0.000 0.958 32 S CA -0.382 57.786 58.200 -0.053 0.000 0.919 32 S CB -0.027 63.147 63.200 -0.043 0.000 0.780 32 S HN 0.544 nan 8.310 nan 0.000 0.507 33 T N 3.372 117.888 114.554 -0.064 0.000 2.778 33 T HA 0.043 4.392 4.350 -0.002 0.000 0.282 33 T C 0.904 175.529 174.700 -0.124 0.000 0.983 33 T CA 0.203 62.261 62.100 -0.070 0.000 1.193 33 T CB 0.538 69.375 68.868 -0.051 0.000 0.938 33 T HN 0.403 nan 8.240 nan 0.000 0.523 34 Q N 1.300 121.007 119.800 -0.155 0.000 2.304 34 Q HA 0.171 4.510 4.340 -0.002 0.000 0.204 34 Q C -0.277 175.359 176.000 -0.608 0.000 0.936 34 Q CA 0.777 56.364 55.803 -0.360 0.000 0.878 34 Q CB 0.453 28.996 28.738 -0.325 0.000 0.983 34 Q HN 0.633 nan 8.270 nan 0.000 0.516 35 F N 0.732 120.593 119.950 -0.150 0.000 2.518 35 F HA 0.353 4.879 4.527 -0.003 0.000 0.323 35 F C 0.121 175.890 175.800 -0.051 0.000 1.129 35 F CA -0.784 57.151 58.000 -0.109 0.000 0.920 35 F CB 1.725 40.648 39.000 -0.129 0.000 1.160 35 F HN -0.195 nan 8.300 nan 0.000 0.440 36 Q N 2.638 122.524 119.800 0.143 0.000 2.221 36 Q HA 0.567 4.905 4.340 -0.002 0.000 0.242 36 Q C -0.980 175.101 176.000 0.135 0.000 0.940 36 Q CA -0.868 54.993 55.803 0.097 0.000 0.896 36 Q CB 2.012 30.781 28.738 0.052 0.000 1.226 36 Q HN 0.587 nan 8.270 nan 0.000 0.463 37 L N 1.917 123.199 121.223 0.098 0.000 2.283 37 L HA 0.377 4.716 4.340 -0.002 0.000 0.281 37 L C -0.213 176.703 176.870 0.077 0.000 1.033 37 L CA -0.690 54.210 54.840 0.100 0.000 0.848 37 L CB 1.151 43.261 42.059 0.084 0.000 1.226 37 L HN 0.656 nan 8.230 nan 0.000 0.429 38 A N 3.674 126.540 122.820 0.077 0.000 2.752 38 A HA 0.046 4.364 4.320 -0.002 0.000 0.292 38 A C 1.376 178.999 177.584 0.065 0.000 1.597 38 A CA -0.153 51.922 52.037 0.063 0.000 1.241 38 A CB -0.158 18.877 19.000 0.058 0.000 1.061 38 A HN 0.883 nan 8.150 nan 0.000 0.576 39 Q N 1.240 121.077 119.800 0.062 0.000 2.435 39 Q HA -0.119 4.219 4.340 -0.002 0.000 0.207 39 Q C 1.125 177.170 176.000 0.075 0.000 0.956 39 Q CA 1.255 57.100 55.803 0.069 0.000 0.917 39 Q CB -0.029 28.745 28.738 0.060 0.000 0.997 39 Q HN 0.853 nan 8.270 nan 0.000 0.497 40 Q N -0.005 119.834 119.800 0.065 0.000 2.398 40 Q HA 0.063 4.401 4.340 -0.002 0.000 0.204 40 Q C 0.616 176.665 176.000 0.082 0.000 0.932 40 Q CA 0.422 56.264 55.803 0.065 0.000 0.916 40 Q CB 0.382 29.148 28.738 0.046 0.000 1.024 40 Q HN 0.433 nan 8.270 nan 0.000 0.504 41 N N -0.339 118.410 118.700 0.082 0.000 2.322 41 N HA 0.130 4.869 4.740 -0.002 0.000 0.194 41 N C 0.856 176.439 175.510 0.122 0.000 1.126 41 N CA 0.480 53.588 53.050 0.095 0.000 0.845 41 N CB 0.416 38.944 38.487 0.068 0.000 0.976 41 N HN 0.226 nan 8.380 nan 0.000 0.475 42 M N -1.011 118.664 119.600 0.126 0.000 2.638 42 M HA 0.236 4.714 4.480 -0.002 0.000 0.256 42 M C 1.301 177.727 176.300 0.210 0.000 1.282 42 M CA 0.139 55.523 55.300 0.141 0.000 1.155 42 M CB 0.674 33.334 32.600 0.100 0.000 1.345 42 M HN -0.025 nan 8.290 nan 0.000 0.523 43 L N 0.118 121.470 121.223 0.214 0.000 1.913 43 L HA -0.125 4.213 4.340 -0.002 0.000 0.217 43 L C 2.677 179.709 176.870 0.269 0.000 1.086 43 L CA 1.374 56.389 54.840 0.292 0.000 0.772 43 L CB -1.129 41.038 42.059 0.179 0.000 0.887 43 L HN 0.337 nan 8.230 nan 0.000 0.432 44 A N -0.105 122.827 122.820 0.186 0.000 1.883 44 A HA -0.427 3.891 4.320 -0.002 0.000 0.269 44 A C 2.124 179.810 177.584 0.169 0.000 2.559 44 A CA 2.938 55.068 52.037 0.156 0.000 0.908 44 A CB -1.807 17.272 19.000 0.132 0.000 0.807 44 A HN 0.601 nan 8.150 nan 0.000 0.505 45 Y N 0.283 120.617 120.300 0.057 0.000 2.081 45 Y HA -0.224 4.325 4.550 -0.002 0.000 0.280 45 Y C 2.896 178.791 175.900 -0.009 0.000 1.163 45 Y CA 2.883 60.999 58.100 0.027 0.000 1.135 45 Y CB -0.564 37.913 38.460 0.029 0.000 0.970 45 Y HN 0.378 nan 8.280 nan 0.000 0.498 46 T N -0.616 114.024 114.554 0.143 0.000 2.978 46 T HA -0.039 4.310 4.350 -0.002 0.000 0.262 46 T C 0.465 174.972 174.700 -0.321 0.000 1.063 46 T CA 1.140 63.138 62.100 -0.170 0.000 1.140 46 T CB -0.209 68.465 68.868 -0.324 0.000 0.886 46 T HN 0.216 nan 8.240 nan 0.000 0.470 47 F N 0.199 120.240 119.950 0.152 0.000 2.764 47 F HA 0.437 4.963 4.527 -0.002 0.000 0.310 47 F C 1.809 177.665 175.800 0.094 0.000 1.124 47 F CA -1.043 57.053 58.000 0.159 0.000 1.252 47 F CB 0.078 39.173 39.000 0.158 0.000 1.010 47 F HN 0.095 nan 8.300 nan 0.000 0.518 48 G N -0.278 108.629 108.800 0.179 0.000 2.534 48 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.217 48 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.217 48 G C 1.413 176.370 174.900 0.095 0.000 1.128 48 G CA 0.701 45.870 45.100 0.115 0.000 0.784 48 G HN 0.370 nan 8.290 nan 0.000 0.542 49 E N -1.320 118.943 120.200 0.104 0.000 2.399 49 E HA 0.203 4.551 4.350 -0.002 0.000 0.205 49 E C 0.034 176.709 176.600 0.126 0.000 0.906 49 E CA -0.244 56.208 56.400 0.087 0.000 0.998 49 E CB 1.131 30.858 29.700 0.044 0.000 1.002 49 E HN 0.126 nan 8.360 nan 0.000 0.501 50 V N 2.344 122.377 119.914 0.199 0.000 2.481 50 V HA 0.206 4.325 4.120 -0.002 0.000 0.286 50 V C -0.536 175.740 176.094 0.302 0.000 1.042 50 V CA -0.444 62.002 62.300 0.244 0.000 0.928 50 V CB 1.663 33.654 31.823 0.279 0.000 0.986 50 V HN 0.158 nan 8.190 nan 0.000 0.462 51 I N 6.259 126.963 120.570 0.224 0.000 2.521 51 I HA 0.369 4.537 4.170 -0.002 0.000 0.277 51 I C -2.507 173.757 176.117 0.246 0.000 1.054 51 I CA -2.849 58.552 61.300 0.169 0.000 1.117 51 I CB 1.347 39.392 38.000 0.075 0.000 1.217 51 I HN 0.390 nan 8.210 nan 0.000 0.469 52 P HA 0.053 nan 4.420 nan 0.000 0.263 52 P C 1.034 178.496 177.300 0.271 0.000 1.168 52 P CA 1.116 64.344 63.100 0.214 0.000 0.759 52 P CB 0.544 32.368 31.700 0.207 0.000 0.782 53 G N 1.142 110.054 108.800 0.187 0.000 2.162 53 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 53 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 53 G C 0.380 175.283 174.900 0.006 0.000 0.976 53 G CA -0.015 45.174 45.100 0.149 0.000 0.655 53 G HN 0.506 nan 8.290 nan 0.000 0.533 54 F N -0.247 119.790 119.950 0.146 0.000 2.974 54 F HA 0.612 5.138 4.527 -0.002 0.000 0.357 54 F C 1.423 177.277 175.800 0.090 0.000 1.114 54 F CA 0.358 58.446 58.000 0.146 0.000 1.099 54 F CB 0.314 39.396 39.000 0.136 0.000 1.205 54 F HN 0.423 nan 8.300 nan 0.000 0.535 55 A N 0.129 123.063 122.820 0.191 0.000 3.322 55 A HA 0.663 4.982 4.320 -0.002 0.000 0.201 55 A C 0.612 178.215 177.584 0.032 0.000 1.668 55 A CA 0.199 52.296 52.037 0.099 0.000 0.861 55 A CB -0.406 18.635 19.000 0.068 0.000 1.769 55 A HN 0.119 nan 8.150 nan 0.000 0.578 56 S N -1.141 114.557 115.700 -0.004 0.000 2.580 56 S HA 0.325 4.793 4.470 -0.002 0.000 0.261 56 S C 1.141 175.720 174.600 -0.034 0.000 1.366 56 S CA 0.181 58.367 58.200 -0.023 0.000 0.996 56 S CB 0.598 63.779 63.200 -0.033 0.000 0.902 56 S HN 1.739 nan 8.310 nan 0.000 0.566 57 A N 1.673 124.470 122.820 -0.038 0.000 2.015 57 A HA 0.202 4.521 4.320 -0.002 0.000 0.219 57 A C 2.226 179.793 177.584 -0.029 0.000 1.163 57 A CA 1.382 53.394 52.037 -0.041 0.000 0.646 57 A CB -1.778 17.197 19.000 -0.043 0.000 0.806 57 A HN 1.178 nan 8.150 nan 0.000 0.448 58 G N 0.531 109.312 108.800 -0.030 0.000 2.491 58 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.218 58 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.218 58 G C 1.444 176.321 174.900 -0.039 0.000 1.180 58 G CA 1.315 46.399 45.100 -0.027 0.000 0.774 58 G HN 0.372 nan 8.290 nan 0.000 0.562 59 I N 1.539 122.057 120.570 -0.086 0.000 2.162 59 I HA -0.105 4.064 4.170 -0.002 0.000 0.238 59 I C 2.366 178.476 176.117 -0.012 0.000 1.076 59 I CA 1.048 62.281 61.300 -0.113 0.000 1.353 59 I CB -1.261 36.615 38.000 -0.207 0.000 1.063 59 I HN 0.128 nan 8.210 nan 0.000 0.408 60 N N 1.182 119.879 118.700 -0.005 0.000 2.242 60 N HA -0.161 4.577 4.740 -0.002 0.000 0.191 60 N C 1.594 177.116 175.510 0.020 0.000 1.005 60 N CA 1.658 54.717 53.050 0.015 0.000 0.877 60 N CB -0.574 37.908 38.487 -0.009 0.000 0.983 60 N HN 0.509 nan 8.380 nan 0.000 0.439 61 G N -1.257 107.555 108.800 0.021 0.000 3.274 61 G HA2 0.180 4.138 3.960 -0.002 0.000 0.250 61 G HA3 0.180 4.138 3.960 -0.002 0.000 0.250 61 G C 0.302 175.236 174.900 0.057 0.000 1.024 61 G CA -0.433 44.688 45.100 0.034 0.000 0.840 61 G HN 0.152 nan 8.290 nan 0.000 0.522 62 M N 1.603 121.245 119.600 0.070 0.000 2.246 62 M HA 0.096 4.575 4.480 -0.002 0.000 0.327 62 M C -0.094 176.292 176.300 0.143 0.000 1.090 62 M CA -0.179 55.184 55.300 0.105 0.000 1.087 62 M CB 0.577 33.253 32.600 0.128 0.000 1.587 62 M HN 0.044 nan 8.290 nan 0.000 0.444 63 D N 2.954 123.436 120.400 0.135 0.000 2.451 63 D HA -0.137 4.502 4.640 -0.002 0.000 0.254 63 D C 0.302 176.733 176.300 0.218 0.000 1.204 63 D CA 0.413 54.499 54.000 0.143 0.000 0.896 63 D CB 0.304 41.162 40.800 0.097 0.000 1.136 63 D HN 0.583 nan 8.370 nan 0.000 0.499 64 Y N 5.311 125.647 120.300 0.059 0.000 2.403 64 Y HA -0.119 4.430 4.550 -0.002 0.000 0.291 64 Y C 1.819 177.739 175.900 0.032 0.000 1.143 64 Y CA 1.274 59.416 58.100 0.069 0.000 1.257 64 Y CB 0.104 38.599 38.460 0.057 0.000 0.984 64 Y HN 0.470 nan 8.280 nan 0.000 0.550 65 R N -0.617 119.868 120.500 -0.025 0.000 2.090 65 R HA -0.119 4.219 4.340 -0.002 0.000 0.228 65 R C 1.649 177.912 176.300 -0.061 0.000 1.110 65 R CA 1.280 57.289 56.100 -0.152 0.000 0.973 65 R CB -0.246 29.992 30.300 -0.103 0.000 0.869 65 R HN 0.242 nan 8.270 nan 0.000 0.440 66 D N 0.254 120.681 120.400 0.045 0.000 2.219 66 D HA -0.072 4.566 4.640 -0.002 0.000 0.205 66 D C 1.878 178.275 176.300 0.160 0.000 0.970 66 D CA 0.772 54.824 54.000 0.086 0.000 0.851 66 D CB 0.218 41.090 40.800 0.120 0.000 0.943 66 D HN -0.008 nan 8.370 nan 0.000 0.488 67 V N 1.319 121.388 119.914 0.257 0.000 2.283 67 V HA -0.180 3.938 4.120 -0.002 0.000 0.243 67 V C 2.432 178.750 176.094 0.374 0.000 1.039 67 V CA 0.834 63.423 62.300 0.481 0.000 1.016 67 V CB -0.168 32.019 31.823 0.607 0.000 0.650 67 V HN 0.161 nan 8.190 nan 0.000 0.449 68 I N 1.489 122.125 120.570 0.111 0.000 2.361 68 I HA -0.141 4.027 4.170 -0.002 0.000 0.251 68 I C 2.492 178.640 176.117 0.051 0.000 1.133 68 I CA 1.943 63.263 61.300 0.034 0.000 1.413 68 I CB -1.871 35.976 38.000 -0.255 0.000 1.073 68 I HN 0.423 nan 8.210 nan 0.000 0.424 69 G N 0.275 109.079 108.800 0.007 0.000 2.598 69 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 69 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 69 G C 1.812 176.697 174.900 -0.026 0.000 1.131 69 G CA 0.214 45.306 45.100 -0.014 0.000 0.785 69 G HN 0.224 nan 8.290 nan 0.000 0.539 70 R N 1.361 121.834 120.500 -0.046 0.000 2.057 70 R HA 0.049 4.388 4.340 -0.002 0.000 0.229 70 R C -0.103 176.097 176.300 -0.167 0.000 1.136 70 R CA 0.885 56.862 56.100 -0.204 0.000 0.952 70 R CB -1.243 28.720 30.300 -0.562 0.000 0.848 70 R HN 0.228 nan 8.270 nan 0.000 0.430 71 P HA -0.166 nan 4.420 nan 0.000 0.216 71 P C 1.056 178.346 177.300 -0.016 0.000 1.154 71 P CA 1.535 64.625 63.100 -0.017 0.000 0.865 71 P CB -0.062 31.710 31.700 0.120 0.000 0.789 72 V N -0.607 119.303 119.914 -0.007 0.000 2.719 72 V HA -0.151 3.968 4.120 -0.002 0.000 0.252 72 V C 2.402 178.472 176.094 -0.040 0.000 1.065 72 V CA 1.456 63.753 62.300 -0.005 0.000 1.086 72 V CB -1.181 30.647 31.823 0.009 0.000 0.700 72 V HN 0.173 nan 8.190 nan 0.000 0.467 73 E N 0.925 121.082 120.200 -0.072 0.000 2.028 73 E HA -0.208 4.141 4.350 -0.002 0.000 0.190 73 E C 2.145 178.651 176.600 -0.157 0.000 0.984 73 E CA 1.302 57.641 56.400 -0.101 0.000 0.800 73 E CB -0.020 29.615 29.700 -0.109 0.000 0.758 73 E HN 0.571 nan 8.360 nan 0.000 0.448 74 N N 1.005 119.614 118.700 -0.151 0.000 2.037 74 N HA -0.234 4.505 4.740 -0.002 0.000 0.196 74 N C 1.739 177.092 175.510 -0.261 0.000 1.034 74 N CA 1.609 54.552 53.050 -0.178 0.000 0.861 74 N CB -0.830 37.669 38.487 0.020 0.000 1.039 74 N HN 0.257 nan 8.380 nan 0.000 0.427 75 A N 0.794 123.518 122.820 -0.161 0.000 1.884 75 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 75 A C 2.498 179.965 177.584 -0.195 0.000 1.197 75 A CA 2.126 54.082 52.037 -0.134 0.000 0.637 75 A CB -1.046 17.940 19.000 -0.025 0.000 0.827 75 A HN 0.156 nan 8.150 nan 0.000 0.450 76 V N -0.046 119.784 119.914 -0.141 0.000 2.626 76 V HA -0.190 3.929 4.120 -0.002 0.000 0.252 76 V C 2.629 178.536 176.094 -0.312 0.000 1.067 76 V CA 2.228 64.447 62.300 -0.135 0.000 1.081 76 V CB -1.210 30.621 31.823 0.014 0.000 0.686 76 V HN 0.691 nan 8.190 nan 0.000 0.468 77 T N -0.586 113.732 114.554 -0.392 0.000 2.732 77 T HA -0.197 4.151 4.350 -0.002 0.000 0.261 77 T C 1.854 176.266 174.700 -0.480 0.000 1.040 77 T CA 1.452 63.243 62.100 -0.515 0.000 1.145 77 T CB -0.227 68.103 68.868 -0.897 0.000 0.866 77 T HN 0.562 nan 8.240 nan 0.000 0.427 78 E N 1.099 121.030 120.200 -0.449 0.000 2.070 78 E HA -0.179 4.170 4.350 -0.002 0.000 0.197 78 E C 2.485 178.991 176.600 -0.156 0.000 1.004 78 E CA 1.470 57.789 56.400 -0.135 0.000 0.805 78 E CB -0.578 29.104 29.700 -0.029 0.000 0.744 78 E HN 0.525 nan 8.360 nan 0.000 0.451 79 G N -0.179 108.296 108.800 -0.541 0.000 2.440 79 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.218 79 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.218 79 G C 1.569 176.042 174.900 -0.713 0.000 1.154 79 G CA 1.404 45.860 45.100 -1.073 0.000 0.767 79 G HN 0.315 nan 8.290 nan 0.000 0.552 80 T N -0.593 113.636 114.554 -0.543 0.000 3.055 80 T HA -0.004 4.344 4.350 -0.002 0.000 0.265 80 T C 1.905 176.515 174.700 -0.150 0.000 1.111 80 T CA 1.284 63.249 62.100 -0.224 0.000 1.118 80 T CB -0.101 68.680 68.868 -0.144 0.000 0.909 80 T HN 0.546 nan 8.240 nan 0.000 0.501 81 H N 0.413 119.296 119.070 -0.312 0.000 2.355 81 H HA 0.172 4.727 4.556 -0.002 0.000 0.303 81 H C 1.279 176.303 175.328 -0.507 0.000 1.061 81 H CA 0.991 56.797 56.048 -0.403 0.000 1.368 81 H CB -0.333 29.127 29.762 -0.503 0.000 1.412 81 H HN 0.320 nan 8.280 nan 0.000 0.523 82 F N -0.981 118.666 119.950 -0.505 0.000 2.710 82 F HA 0.163 4.688 4.527 -0.002 0.000 0.298 82 F C 0.158 175.362 175.800 -0.993 0.000 1.137 82 F CA 0.279 57.775 58.000 -0.839 0.000 1.444 82 F CB 0.363 38.758 39.000 -1.008 0.000 1.111 82 F HN 0.077 nan 8.300 nan 0.000 0.580 83 F N -1.191 118.765 119.950 0.011 0.000 2.556 83 F HA 0.345 4.871 4.527 -0.002 0.000 0.384 83 F C 1.372 177.182 175.800 0.016 0.000 1.493 83 F CA -1.035 56.996 58.000 0.052 0.000 1.119 83 F CB -0.268 38.782 39.000 0.083 0.000 1.280 83 F HN -0.370 nan 8.300 nan 0.000 0.525 84 R N 1.233 121.776 120.500 0.073 0.000 2.162 84 R HA -0.208 4.130 4.340 -0.002 0.000 0.245 84 R C 1.126 177.477 176.300 0.085 0.000 1.129 84 R CA 2.578 58.703 56.100 0.042 0.000 0.940 84 R CB -0.266 30.026 30.300 -0.013 0.000 0.875 84 R HN 0.330 nan 8.270 nan 0.000 0.437 85 D N -0.000 120.460 120.400 0.101 0.000 2.078 85 D HA -0.128 4.511 4.640 -0.002 0.000 0.193 85 D C 1.543 177.912 176.300 0.116 0.000 0.990 85 D CA 1.382 55.439 54.000 0.094 0.000 0.827 85 D CB -0.457 40.398 40.800 0.092 0.000 0.975 85 D HN 0.277 nan 8.370 nan 0.000 0.451 86 D N -0.611 119.894 120.400 0.174 0.000 2.271 86 D HA -0.011 4.627 4.640 -0.002 0.000 0.206 86 D C 0.419 176.785 176.300 0.110 0.000 0.967 86 D CA -0.258 53.851 54.000 0.182 0.000 0.867 86 D CB -0.330 40.633 40.800 0.273 0.000 0.960 86 D HN 0.074 nan 8.370 nan 0.000 0.509 87 F N 2.034 121.888 119.950 -0.160 0.000 2.569 87 F HA 0.228 4.754 4.527 -0.002 0.000 0.395 87 F C 0.672 176.297 175.800 -0.291 0.000 1.028 87 F CA 0.319 57.987 58.000 -0.553 0.000 1.158 87 F CB 0.010 38.781 39.000 -0.382 0.000 1.023 87 F HN -0.142 nan 8.300 nan 0.000 0.547 88 R N 4.278 124.201 120.500 -0.963 0.000 2.535 88 R HA 0.784 5.122 4.340 -0.002 0.000 0.274 88 R C -2.209 173.757 176.300 -0.558 0.000 1.090 88 R CA -0.506 55.261 56.100 -0.555 0.000 0.930 88 R CB 1.081 31.281 30.300 -0.166 0.000 1.223 88 R HN 0.613 nan 8.270 nan 0.000 0.441 89 V N 1.570 121.208 119.914 -0.460 0.000 2.925 89 V HA 0.457 4.576 4.120 -0.002 0.000 0.311 89 V C -0.935 175.079 176.094 -0.133 0.000 1.104 89 V CA -0.824 61.322 62.300 -0.256 0.000 0.954 89 V CB 2.264 33.935 31.823 -0.252 0.000 1.022 89 V HN 1.024 nan 8.190 nan 0.000 0.427 90 D N 2.033 122.387 120.400 -0.077 0.000 2.308 90 D HA 0.235 4.874 4.640 -0.002 0.000 0.251 90 D C 1.424 177.704 176.300 -0.035 0.000 1.127 90 D CA 0.882 54.852 54.000 -0.050 0.000 0.876 90 D CB 1.678 42.457 40.800 -0.035 0.000 1.176 90 D HN 0.579 nan 8.370 nan 0.000 0.446 91 S N 3.636 119.318 115.700 -0.029 0.000 2.457 91 S HA -0.429 4.040 4.470 -0.002 0.000 0.269 91 S C 1.428 176.023 174.600 -0.009 0.000 1.139 91 S CA 2.514 60.704 58.200 -0.017 0.000 1.176 91 S CB -0.685 62.506 63.200 -0.014 0.000 1.088 91 S HN 0.743 nan 8.310 nan 0.000 0.443 92 N N 0.549 119.245 118.700 -0.008 0.000 2.381 92 N HA 0.075 4.813 4.740 -0.002 0.000 0.182 92 N C 1.947 177.460 175.510 0.004 0.000 1.025 92 N CA 0.722 53.772 53.050 -0.001 0.000 0.888 92 N CB -0.298 38.188 38.487 -0.001 0.000 0.965 92 N HN 0.595 nan 8.380 nan 0.000 0.438 93 A N 1.830 124.650 122.820 0.001 0.000 1.855 93 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 93 A C 2.011 179.607 177.584 0.019 0.000 1.191 93 A CA 1.160 53.203 52.037 0.009 0.000 0.613 93 A CB -0.254 18.748 19.000 0.004 0.000 0.829 93 A HN 0.133 nan 8.150 nan 0.000 0.442 94 K N -0.164 120.245 120.400 0.015 0.000 1.987 94 K HA -0.165 4.154 4.320 -0.002 0.000 0.216 94 K C 2.279 178.891 176.600 0.020 0.000 1.051 94 K CA 1.427 57.726 56.287 0.019 0.000 0.942 94 K CB -0.516 31.991 32.500 0.011 0.000 0.722 94 K HN 0.410 nan 8.250 nan 0.000 0.444 95 A N 1.854 124.682 122.820 0.014 0.000 1.997 95 A HA -0.303 4.016 4.320 -0.002 0.000 0.221 95 A C 2.052 179.653 177.584 0.029 0.000 1.172 95 A CA 2.297 54.345 52.037 0.018 0.000 0.645 95 A CB -0.466 18.543 19.000 0.014 0.000 0.813 95 A HN 0.298 nan 8.150 nan 0.000 0.454 96 K N -0.356 120.061 120.400 0.029 0.000 1.995 96 K HA 0.013 4.331 4.320 -0.002 0.000 0.207 96 K C 1.660 178.284 176.600 0.040 0.000 1.041 96 K CA 1.732 58.040 56.287 0.034 0.000 0.942 96 K CB -1.001 31.516 32.500 0.028 0.000 0.731 96 K HN 0.091 nan 8.250 nan 0.000 0.439 97 V N 1.758 121.696 119.914 0.040 0.000 2.220 97 V HA -0.343 3.775 4.120 -0.002 0.000 0.250 97 V C 2.498 178.624 176.094 0.053 0.000 1.056 97 V CA 2.494 64.822 62.300 0.047 0.000 1.016 97 V CB -1.238 30.616 31.823 0.050 0.000 0.639 97 V HN 0.593 nan 8.190 nan 0.000 0.446 98 A N 0.137 122.985 122.820 0.048 0.000 1.948 98 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 98 A C 2.396 180.024 177.584 0.073 0.000 1.177 98 A CA 2.269 54.335 52.037 0.047 0.000 0.636 98 A CB -1.342 17.669 19.000 0.018 0.000 0.815 98 A HN 0.616 nan 8.150 nan 0.000 0.449 99 G N -0.503 108.343 108.800 0.077 0.000 2.446 99 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.217 99 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.217 99 G C 1.273 176.241 174.900 0.113 0.000 1.168 99 G CA 1.238 46.410 45.100 0.119 0.000 0.771 99 G HN 0.454 nan 8.290 nan 0.000 0.551 100 D N 0.501 120.940 120.400 0.066 0.000 2.097 100 D HA -0.051 4.588 4.640 -0.002 0.000 0.197 100 D C 2.617 178.920 176.300 0.005 0.000 0.984 100 D CA 0.372 54.390 54.000 0.030 0.000 0.826 100 D CB -0.258 40.558 40.800 0.026 0.000 0.973 100 D HN 0.323 nan 8.370 nan 0.000 0.460 101 I N 0.583 121.174 120.570 0.036 0.000 2.145 101 I HA -0.330 3.839 4.170 -0.002 0.000 0.244 101 I C 2.282 178.402 176.117 0.004 0.000 1.075 101 I CA 0.952 62.270 61.300 0.031 0.000 1.332 101 I CB -0.261 37.791 38.000 0.087 0.000 1.033 101 I HN -0.030 nan 8.210 nan 0.000 0.410 102 F N 1.597 121.458 119.950 -0.148 0.000 2.202 102 F HA -0.241 4.285 4.527 -0.002 0.000 0.301 102 F C 2.410 177.952 175.800 -0.429 0.000 1.082 102 F CA 2.050 59.905 58.000 -0.242 0.000 1.313 102 F CB -0.510 38.386 39.000 -0.174 0.000 1.024 102 F HN 0.152 nan 8.300 nan 0.000 0.495 103 E N 0.161 120.093 120.200 -0.446 0.000 2.046 103 E HA -0.149 4.200 4.350 -0.002 0.000 0.190 103 E C 2.344 178.607 176.600 -0.561 0.000 0.982 103 E CA 1.496 57.495 56.400 -0.668 0.000 0.800 103 E CB -0.193 29.411 29.700 -0.159 0.000 0.756 103 E HN 0.500 nan 8.360 nan 0.000 0.449 104 I N 0.537 120.931 120.570 -0.294 0.000 2.163 104 I HA -0.222 3.946 4.170 -0.002 0.000 0.240 104 I C 2.402 178.375 176.117 -0.239 0.000 1.081 104 I CA 0.704 61.877 61.300 -0.211 0.000 1.353 104 I CB -0.291 37.635 38.000 -0.124 0.000 1.054 104 I HN 0.047 nan 8.210 nan 0.000 0.407 105 V N 0.062 119.829 119.914 -0.244 0.000 2.343 105 V HA -0.252 3.866 4.120 -0.002 0.000 0.247 105 V C 2.521 178.511 176.094 -0.173 0.000 1.051 105 V CA 2.054 64.210 62.300 -0.239 0.000 1.036 105 V CB -0.632 31.012 31.823 -0.297 0.000 0.654 105 V HN 0.348 nan 8.190 nan 0.000 0.451 106 S N -0.285 115.243 115.700 -0.286 0.000 2.423 106 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 106 S C 2.230 176.697 174.600 -0.221 0.000 1.014 106 S CA 1.453 59.495 58.200 -0.264 0.000 0.965 106 S CB -0.181 62.589 63.200 -0.717 0.000 0.785 106 S HN 0.621 nan 8.310 nan 0.000 0.495 107 S N 1.308 116.838 115.700 -0.284 0.000 2.387 107 S HA 0.097 4.566 4.470 -0.002 0.000 0.226 107 S C 2.074 176.666 174.600 -0.013 0.000 1.026 107 S CA 0.773 58.922 58.200 -0.085 0.000 0.972 107 S CB -0.227 62.924 63.200 -0.082 0.000 0.814 107 S HN 0.588 nan 8.310 nan 0.000 0.477 108 A N 0.576 123.351 122.820 -0.074 0.000 2.168 108 A HA 0.112 4.431 4.320 -0.002 0.000 0.215 108 A C 1.997 179.577 177.584 -0.007 0.000 1.152 108 A CA 0.689 52.697 52.037 -0.050 0.000 0.716 108 A CB -0.299 18.624 19.000 -0.129 0.000 0.794 108 A HN 0.350 nan 8.150 nan 0.000 0.465 109 V N -0.753 119.164 119.914 0.005 0.000 2.685 109 V HA -0.106 4.012 4.120 -0.002 0.000 0.244 109 V C 2.379 178.516 176.094 0.072 0.000 1.054 109 V CA 1.511 63.836 62.300 0.042 0.000 1.076 109 V CB -0.414 31.469 31.823 0.100 0.000 0.725 109 V HN 0.562 nan 8.190 nan 0.000 0.467 110 M N -0.896 118.748 119.600 0.072 0.000 2.374 110 M HA -0.148 4.331 4.480 -0.002 0.000 0.264 110 M C 2.025 178.472 176.300 0.245 0.000 1.067 110 M CA 1.571 56.934 55.300 0.105 0.000 1.103 110 M CB -0.292 32.186 32.600 -0.203 0.000 1.402 110 M HN 0.617 nan 8.290 nan 0.000 0.444 111 W N 2.115 123.413 121.300 -0.003 0.000 2.380 111 W HA -0.179 4.480 4.660 -0.002 0.000 0.317 111 W C 1.508 178.020 176.519 -0.012 0.000 1.196 111 W CA 1.526 58.880 57.345 0.015 0.000 1.307 111 W CB -0.592 28.851 29.460 -0.029 0.000 1.157 111 W HN 0.220 nan 8.180 nan 0.000 0.483 112 N N 0.634 119.306 118.700 -0.046 0.000 2.272 112 N HA -0.173 4.565 4.740 -0.002 0.000 0.185 112 N C 1.779 177.211 175.510 -0.130 0.000 1.014 112 N CA 1.867 54.698 53.050 -0.365 0.000 0.870 112 N CB -1.101 36.694 38.487 -1.153 0.000 0.975 112 N HN 0.099 nan 8.380 nan 0.000 0.433 113 C N 0.414 119.749 119.300 0.059 0.000 2.442 113 C HA -0.004 4.455 4.460 -0.002 0.000 0.279 113 C C 2.839 177.996 174.990 0.278 0.000 1.237 113 C CA 0.758 59.922 59.018 0.243 0.000 1.722 113 C CB -1.258 26.473 27.740 -0.016 0.000 2.056 113 C HN 0.514 nan 8.230 nan 0.000 0.469 114 A N 0.623 123.527 122.820 0.140 0.000 1.917 114 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 114 A C 2.308 179.945 177.584 0.088 0.000 1.182 114 A CA 2.433 54.521 52.037 0.085 0.000 0.633 114 A CB -1.100 17.905 19.000 0.008 0.000 0.819 114 A HN 0.627 nan 8.150 nan 0.000 0.448 115 A N -0.152 122.607 122.820 -0.102 0.000 1.848 115 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 115 A C 2.245 179.855 177.584 0.044 0.000 1.220 115 A CA 2.352 54.326 52.037 -0.105 0.000 0.645 115 A CB -0.816 18.068 19.000 -0.193 0.000 0.842 115 A HN 0.560 nan 8.150 nan 0.000 0.451 116 R N -1.401 119.148 120.500 0.081 0.000 2.139 116 R HA -0.211 4.128 4.340 -0.002 0.000 0.243 116 R C 2.185 178.529 176.300 0.073 0.000 1.145 116 R CA 1.884 57.985 56.100 0.003 0.000 0.976 116 R CB -0.372 29.888 30.300 -0.066 0.000 0.866 116 R HN 0.874 nan 8.270 nan 0.000 0.449 117 W N 1.349 122.702 121.300 0.088 0.000 2.388 117 W HA -0.139 4.520 4.660 -0.002 0.000 0.294 117 W C 0.968 177.536 176.519 0.083 0.000 1.212 117 W CA 1.073 58.511 57.345 0.154 0.000 1.271 117 W CB -0.373 29.177 29.460 0.151 0.000 1.126 117 W HN 0.157 nan 8.180 nan 0.000 0.535 118 N N 0.626 119.433 118.700 0.178 0.000 2.106 118 N HA -0.186 4.552 4.740 -0.002 0.000 0.188 118 N C 2.109 177.599 175.510 -0.033 0.000 1.029 118 N CA 1.977 55.064 53.050 0.062 0.000 0.848 118 N CB -0.941 37.626 38.487 0.133 0.000 1.007 118 N HN 0.147 nan 8.380 nan 0.000 0.423 119 S N 1.233 116.931 115.700 -0.003 0.000 2.377 119 S HA -0.188 4.281 4.470 -0.002 0.000 0.224 119 S C 2.001 176.571 174.600 -0.049 0.000 1.042 119 S CA 1.371 59.559 58.200 -0.019 0.000 1.086 119 S CB -0.714 62.473 63.200 -0.022 0.000 0.995 119 S HN 0.236 nan 8.310 nan 0.000 0.428 120 L N 1.675 122.872 121.223 -0.044 0.000 1.991 120 L HA -0.146 4.193 4.340 -0.002 0.000 0.221 120 L C 2.543 179.290 176.870 -0.205 0.000 1.079 120 L CA 2.589 57.392 54.840 -0.062 0.000 0.778 120 L CB -0.950 41.122 42.059 0.022 0.000 0.893 120 L HN 0.372 nan 8.230 nan 0.000 0.437 121 M N -1.384 117.995 119.600 -0.368 0.000 2.108 121 M HA -0.193 4.286 4.480 -0.002 0.000 0.257 121 M C 2.382 178.583 176.300 -0.165 0.000 1.071 121 M CA 1.700 56.793 55.300 -0.345 0.000 1.093 121 M CB -1.435 30.938 32.600 -0.379 0.000 1.345 121 M HN 0.278 nan 8.290 nan 0.000 0.403 122 V N -0.636 119.216 119.914 -0.104 0.000 3.306 122 V HA 0.071 4.189 4.120 -0.002 0.000 0.264 122 V C 1.442 177.513 176.094 -0.039 0.000 1.149 122 V CA 1.497 63.770 62.300 -0.046 0.000 1.143 122 V CB -0.090 31.728 31.823 -0.008 0.000 0.767 122 V HN 0.778 nan 8.190 nan 0.000 0.476 123 G N -0.444 108.325 108.800 -0.052 0.000 2.168 123 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.197 123 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.197 123 G C 0.122 175.009 174.900 -0.022 0.000 0.997 123 G CA 0.231 45.308 45.100 -0.038 0.000 0.658 123 G HN 0.526 nan 8.290 nan 0.000 0.513 124 E N 0.148 120.337 120.200 -0.018 0.000 4.127 124 E HA 0.488 4.837 4.350 -0.002 0.000 0.334 124 E C 1.622 178.224 176.600 0.005 0.000 1.483 124 E CA -0.358 56.038 56.400 -0.007 0.000 1.817 124 E CB 0.083 29.778 29.700 -0.007 0.000 1.406 124 E HN 0.311 nan 8.360 nan 0.000 0.813 125 G N -0.025 108.782 108.800 0.012 0.000 2.489 125 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.271 125 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.271 125 G C -1.171 173.793 174.900 0.107 0.000 1.427 125 G CA -0.531 44.595 45.100 0.043 0.000 1.057 125 G HN 0.546 nan 8.290 nan 0.000 0.532 126 W N 1.835 123.100 121.300 -0.058 0.000 2.453 126 W HA 0.398 5.057 4.660 -0.002 0.000 0.298 126 W C -0.012 176.492 176.519 -0.025 0.000 0.983 126 W CA -0.938 56.367 57.345 -0.067 0.000 1.600 126 W CB 0.166 29.570 29.460 -0.093 0.000 1.430 126 W HN 0.504 nan 8.180 nan 0.000 0.422 127 R N 2.051 122.307 120.500 -0.407 0.000 2.802 127 R HA 0.063 4.402 4.340 -0.002 0.000 0.264 127 R C 0.243 176.265 176.300 -0.465 0.000 0.996 127 R CA 0.539 56.443 56.100 -0.326 0.000 1.123 127 R CB 0.024 30.193 30.300 -0.219 0.000 0.996 127 R HN 0.323 nan 8.270 nan 0.000 0.444 128 S N 0.679 116.264 115.700 -0.192 0.000 2.828 128 S HA 0.070 4.539 4.470 -0.002 0.000 0.240 128 S C -0.919 173.649 174.600 -0.053 0.000 0.912 128 S CA -0.527 57.613 58.200 -0.101 0.000 1.100 128 S CB 0.688 63.891 63.200 0.006 0.000 1.271 128 S HN 0.467 nan 8.310 nan 0.000 0.476 129 Q N 2.699 122.473 119.800 -0.043 0.000 2.454 129 Q HA 0.485 4.824 4.340 -0.002 0.000 0.255 129 Q C -2.841 173.162 176.000 0.006 0.000 1.034 129 Q CA -1.561 54.231 55.803 -0.018 0.000 0.736 129 Q CB 1.351 30.095 28.738 0.009 0.000 1.210 129 Q HN 0.176 nan 8.270 nan 0.000 0.500 130 P HA 0.265 nan 4.420 nan 0.000 0.278 130 P C -0.961 176.215 177.300 -0.206 0.000 1.266 130 P CA -0.800 62.200 63.100 -0.166 0.000 0.807 130 P CB 0.681 32.210 31.700 -0.285 0.000 1.094 131 R N 0.858 121.233 120.500 -0.207 0.000 2.401 131 R HA 0.214 4.553 4.340 -0.002 0.000 0.299 131 R C -1.005 175.154 176.300 -0.235 0.000 1.064 131 R CA 0.378 56.413 56.100 -0.108 0.000 1.000 131 R CB -0.342 29.932 30.300 -0.044 0.000 0.973 131 R HN 0.405 nan 8.270 nan 0.000 0.438 132 Y N 1.412 121.829 120.300 0.195 0.000 2.462 132 Y HA 0.230 4.779 4.550 -0.002 0.000 0.346 132 Y C 0.207 176.299 175.900 0.321 0.000 0.976 132 Y CA -0.712 57.548 58.100 0.266 0.000 1.044 132 Y CB 2.358 41.043 38.460 0.375 0.000 1.230 132 Y HN 0.564 nan 8.280 nan 0.000 0.455 133 S N 3.089 118.972 115.700 0.306 0.000 2.596 133 S HA -0.009 4.459 4.470 -0.002 0.000 0.298 133 S C 0.325 174.804 174.600 -0.202 0.000 1.255 133 S CA -0.188 58.058 58.200 0.076 0.000 1.083 133 S CB -0.208 63.018 63.200 0.043 0.000 0.837 133 S HN 0.560 nan 8.310 nan 0.000 0.499 134 R N 4.293 124.470 120.500 -0.538 0.000 2.538 134 R HA 0.064 4.403 4.340 -0.002 0.000 0.282 134 R C -2.595 173.181 176.300 -0.874 0.000 1.009 134 R CA -0.909 54.346 56.100 -1.408 0.000 1.063 134 R CB -0.085 29.577 30.300 -1.064 0.000 0.945 134 R HN 0.234 nan 8.270 nan 0.000 0.414 135 P HA 0.046 nan 4.420 nan 0.000 0.276 135 P C -0.010 177.091 177.300 -0.332 0.000 1.230 135 P CA -0.202 62.639 63.100 -0.432 0.000 0.776 135 P CB 1.298 32.869 31.700 -0.215 0.000 0.888 136 T N -0.284 114.156 114.554 -0.191 0.000 3.169 136 T HA 0.091 4.440 4.350 -0.002 0.000 0.250 136 T C 0.649 175.282 174.700 -0.111 0.000 1.111 136 T CA -0.138 61.874 62.100 -0.147 0.000 1.010 136 T CB -0.453 68.354 68.868 -0.101 0.000 0.984 136 T HN 0.101 nan 8.240 nan 0.000 0.537 137 L N 2.375 123.541 121.223 -0.096 0.000 2.426 137 L HA 0.414 4.753 4.340 -0.002 0.000 0.271 137 L C 0.420 177.218 176.870 -0.121 0.000 1.169 137 L CA -0.132 54.671 54.840 -0.062 0.000 0.836 137 L CB 0.902 42.982 42.059 0.036 0.000 1.112 137 L HN 0.113 nan 8.230 nan 0.000 0.465 138 S N 6.205 121.851 115.700 -0.090 0.000 2.443 138 S HA 0.305 4.774 4.470 -0.002 0.000 0.284 138 S C -2.094 172.433 174.600 -0.121 0.000 1.206 138 S CA -1.067 57.074 58.200 -0.100 0.000 1.074 138 S CB -0.062 63.097 63.200 -0.068 0.000 0.963 138 S HN 0.525 nan 8.310 nan 0.000 0.501 139 P HA 0.211 nan 4.420 nan 0.000 0.271 139 P C -0.757 176.462 177.300 -0.134 0.000 1.238 139 P CA -0.148 62.830 63.100 -0.203 0.000 0.794 139 P CB 0.537 32.115 31.700 -0.203 0.000 0.959 140 S N -0.298 115.320 115.700 -0.137 0.000 2.608 140 S HA 0.371 4.840 4.470 -0.002 0.000 0.285 140 S C -2.575 171.986 174.600 -0.065 0.000 1.108 140 S CA -0.900 57.255 58.200 -0.076 0.000 0.858 140 S CB 0.766 63.938 63.200 -0.046 0.000 1.077 140 S HN 0.121 nan 8.310 nan 0.000 0.450 141 P HA 0.165 nan 4.420 nan 0.000 0.231 141 P C 0.700 178.010 177.300 0.016 0.000 1.168 141 P CA 0.431 63.528 63.100 -0.006 0.000 0.779 141 P CB 0.010 31.716 31.700 0.009 0.000 0.844 142 R N -0.226 120.281 120.500 0.012 0.000 2.323 142 R HA 0.138 4.476 4.340 -0.002 0.000 0.198 142 R C 1.299 177.622 176.300 0.039 0.000 0.988 142 R CA 0.405 56.519 56.100 0.023 0.000 1.041 142 R CB -0.178 30.131 30.300 0.014 0.000 0.926 142 R HN 0.192 nan 8.270 nan 0.000 0.476 143 R N 0.099 120.632 120.500 0.055 0.000 2.577 143 R HA 0.133 4.472 4.340 -0.002 0.000 0.344 143 R C -0.163 176.297 176.300 0.266 0.000 1.037 143 R CA -0.157 56.023 56.100 0.134 0.000 1.102 143 R CB 0.675 31.052 30.300 0.128 0.000 1.313 143 R HN 0.153 nan 8.270 nan 0.000 0.561 144 Q N 1.053 120.949 119.800 0.160 0.000 2.394 144 Q HA 0.240 4.578 4.340 -0.002 0.000 0.248 144 Q C -0.122 175.961 176.000 0.139 0.000 0.992 144 Q CA -0.061 55.860 55.803 0.196 0.000 0.888 144 Q CB 1.494 30.284 28.738 0.088 0.000 1.257 144 Q HN 0.054 nan 8.270 nan 0.000 0.462 145 V N -2.135 117.850 119.914 0.118 0.000 3.040 145 V HA 0.974 5.092 4.120 -0.002 0.000 0.312 145 V C -1.125 174.893 176.094 -0.128 0.000 1.115 145 V CA -1.077 61.214 62.300 -0.016 0.000 0.998 145 V CB 1.790 33.599 31.823 -0.023 0.000 1.042 145 V HN 0.790 nan 8.190 nan 0.000 0.433 146 A N 1.749 124.452 122.820 -0.196 0.000 2.365 146 A HA 0.859 5.178 4.320 -0.002 0.000 0.318 146 A C -0.823 176.709 177.584 -0.087 0.000 1.091 146 A CA -0.716 51.153 52.037 -0.280 0.000 0.763 146 A CB 1.947 20.600 19.000 -0.579 0.000 1.248 146 A HN 1.370 nan 8.150 nan 0.000 0.442 147 V N 4.137 124.068 119.914 0.030 0.000 2.293 147 V HA 0.230 4.349 4.120 -0.002 0.000 0.275 147 V C -0.840 175.347 176.094 0.156 0.000 1.021 147 V CA -0.478 61.886 62.300 0.106 0.000 0.815 147 V CB 0.821 32.750 31.823 0.177 0.000 1.025 147 V HN 0.668 nan 8.190 nan 0.000 0.448 148 L N 4.485 125.728 121.223 0.034 0.000 2.283 148 L HA 0.379 4.717 4.340 -0.002 0.000 0.287 148 L C 0.499 177.339 176.870 -0.050 0.000 1.073 148 L CA -0.097 54.752 54.840 0.016 0.000 0.822 148 L CB 0.255 42.291 42.059 -0.039 0.000 1.186 148 L HN 0.536 nan 8.230 nan 0.000 0.436 149 N N 4.496 123.184 118.700 -0.021 0.000 2.415 149 N HA 0.167 4.906 4.740 -0.002 0.000 0.250 149 N C -0.465 174.941 175.510 -0.173 0.000 1.127 149 N CA -0.069 52.938 53.050 -0.073 0.000 0.945 149 N CB 0.204 38.661 38.487 -0.051 0.000 1.196 149 N HN 0.482 nan 8.380 nan 0.000 0.499 150 L N 4.633 125.694 121.223 -0.271 0.000 2.426 150 L HA 0.372 4.710 4.340 -0.002 0.000 0.271 150 L C -1.596 175.060 176.870 -0.357 0.000 1.169 150 L CA -1.502 53.032 54.840 -0.511 0.000 0.836 150 L CB 0.605 42.367 42.059 -0.495 0.000 1.112 150 L HN 0.427 nan 8.230 nan 0.000 0.465 151 P HA 0.242 nan 4.420 nan 0.000 0.280 151 P C -1.146 176.107 177.300 -0.080 0.000 1.272 151 P CA -0.835 62.120 63.100 -0.240 0.000 0.819 151 P CB 0.665 32.174 31.700 -0.319 0.000 1.122 152 R N 0.466 120.953 120.500 -0.021 0.000 2.489 152 R HA 0.240 4.579 4.340 -0.002 0.000 0.287 152 R C 0.642 176.970 176.300 0.046 0.000 1.053 152 R CA 0.380 56.494 56.100 0.024 0.000 1.036 152 R CB -0.166 30.148 30.300 0.023 0.000 0.966 152 R HN 0.751 nan 8.270 nan 0.000 0.432 153 S N 1.768 117.508 115.700 0.066 0.000 2.417 153 S HA -0.187 4.282 4.470 -0.002 0.000 0.260 153 S C 0.039 174.681 174.600 0.070 0.000 1.333 153 S CA 0.078 58.312 58.200 0.056 0.000 1.219 153 S CB -1.268 61.959 63.200 0.044 0.000 1.510 153 S HN 0.541 nan 8.310 nan 0.000 0.656 154 F N 3.377 123.287 119.950 -0.067 0.000 2.539 154 F HA 0.482 5.008 4.527 -0.002 0.000 0.340 154 F C 0.431 176.210 175.800 -0.035 0.000 1.185 154 F CA 0.684 58.634 58.000 -0.084 0.000 1.333 154 F CB 0.623 39.537 39.000 -0.143 0.000 1.152 154 F HN 0.290 nan 8.300 nan 0.000 0.602 155 D N 5.729 125.573 120.400 -0.927 0.000 2.471 155 D HA 0.056 4.695 4.640 -0.002 0.000 0.245 155 D C 0.857 176.612 176.300 -0.910 0.000 1.116 155 D CA -0.613 52.969 54.000 -0.697 0.000 0.853 155 D CB 0.374 40.850 40.800 -0.540 0.000 1.123 155 D HN 0.699 nan 8.370 nan 0.000 0.540 156 W N 3.638 124.811 121.300 -0.212 0.000 2.424 156 W HA -0.132 4.526 4.660 -0.002 0.000 0.264 156 W C 0.216 176.733 176.519 -0.002 0.000 1.229 156 W CA 0.169 57.569 57.345 0.093 0.000 1.208 156 W CB -0.857 28.700 29.460 0.161 0.000 1.127 156 W HN 0.159 nan 8.180 nan 0.000 0.588 157 V N 2.763 122.258 119.914 -0.700 0.000 2.626 157 V HA -0.308 3.811 4.120 -0.002 0.000 0.252 157 V C 2.912 178.896 176.094 -0.183 0.000 1.067 157 V CA 2.456 64.431 62.300 -0.542 0.000 1.081 157 V CB -1.067 30.321 31.823 -0.725 0.000 0.686 157 V HN 0.379 nan 8.190 nan 0.000 0.468 158 S N -0.045 115.507 115.700 -0.247 0.000 2.493 158 S HA -0.124 4.345 4.470 -0.002 0.000 0.243 158 S C 1.750 176.403 174.600 0.089 0.000 0.991 158 S CA 1.346 59.476 58.200 -0.117 0.000 0.957 158 S CB -0.568 62.488 63.200 -0.240 0.000 0.756 158 S HN 0.584 nan 8.310 nan 0.000 0.521 159 L N 0.104 121.440 121.223 0.189 0.000 2.209 159 L HA 0.285 4.624 4.340 -0.002 0.000 0.207 159 L C 1.242 178.211 176.870 0.166 0.000 1.094 159 L CA 0.141 55.131 54.840 0.250 0.000 0.790 159 L CB -0.356 41.901 42.059 0.331 0.000 0.932 159 L HN 0.284 nan 8.230 nan 0.000 0.447 160 L N 0.716 122.028 121.223 0.148 0.000 2.482 160 L HA 0.040 4.379 4.340 -0.002 0.000 0.273 160 L C 0.247 177.164 176.870 0.078 0.000 1.228 160 L CA -0.233 54.675 54.840 0.115 0.000 0.827 160 L CB 0.683 42.807 42.059 0.108 0.000 1.099 160 L HN -0.065 nan 8.230 nan 0.000 0.494 161 V N -0.133 119.821 119.914 0.067 0.000 2.953 161 V HA 0.212 4.331 4.120 -0.002 0.000 0.304 161 V C -1.862 174.256 176.094 0.040 0.000 1.073 161 V CA -1.356 60.977 62.300 0.054 0.000 1.064 161 V CB 0.528 32.382 31.823 0.051 0.000 1.047 161 V HN 0.594 nan 8.190 nan 0.000 0.478 162 P HA -0.192 nan 4.420 nan 0.000 0.208 162 P C 1.413 178.726 177.300 0.022 0.000 1.180 162 P CA 2.128 65.243 63.100 0.024 0.000 0.935 162 P CB -0.035 31.679 31.700 0.025 0.000 0.785 163 E N -0.626 119.588 120.200 0.023 0.000 2.352 163 E HA -0.167 4.182 4.350 -0.002 0.000 0.203 163 E C 1.834 178.447 176.600 0.022 0.000 1.024 163 E CA 1.608 58.021 56.400 0.021 0.000 0.842 163 E CB -1.180 28.533 29.700 0.021 0.000 0.753 163 E HN 0.232 nan 8.360 nan 0.000 0.508 164 S N 0.204 115.920 115.700 0.027 0.000 2.371 164 S HA -0.062 4.406 4.470 -0.002 0.000 0.219 164 S C 1.802 176.417 174.600 0.025 0.000 1.040 164 S CA 0.443 58.661 58.200 0.030 0.000 0.958 164 S CB -0.084 63.142 63.200 0.044 0.000 0.860 164 S HN 0.273 nan 8.310 nan 0.000 0.487 165 Q N 0.963 120.773 119.800 0.016 0.000 2.133 165 Q HA -0.269 4.070 4.340 -0.002 0.000 0.208 165 Q C 2.094 178.094 176.000 -0.000 0.000 0.991 165 Q CA 1.780 57.578 55.803 -0.008 0.000 0.867 165 Q CB -0.320 28.407 28.738 -0.019 0.000 0.911 165 Q HN 0.451 nan 8.270 nan 0.000 0.417 166 E N 0.845 121.051 120.200 0.010 0.000 2.021 166 E HA -0.194 4.155 4.350 -0.002 0.000 0.200 166 E C 1.929 178.546 176.600 0.028 0.000 1.015 166 E CA 1.979 58.388 56.400 0.015 0.000 0.824 166 E CB -0.320 29.389 29.700 0.016 0.000 0.762 166 E HN 0.201 nan 8.360 nan 0.000 0.454 167 V N 1.173 121.107 119.914 0.033 0.000 2.469 167 V HA -0.216 3.903 4.120 -0.002 0.000 0.251 167 V C 2.168 178.311 176.094 0.082 0.000 1.064 167 V CA 1.738 64.068 62.300 0.049 0.000 1.066 167 V CB -0.761 31.081 31.823 0.032 0.000 0.667 167 V HN 0.328 nan 8.190 nan 0.000 0.461 168 I N 0.174 120.782 120.570 0.063 0.000 3.443 168 I HA -0.043 4.126 4.170 -0.002 0.000 0.312 168 I C 1.677 177.842 176.117 0.079 0.000 1.155 168 I CA 0.669 62.022 61.300 0.087 0.000 1.210 168 I CB -0.367 37.647 38.000 0.024 0.000 0.999 168 I HN 0.347 nan 8.210 nan 0.000 0.537 169 E N 0.256 120.506 120.200 0.083 0.000 3.297 169 E HA -0.013 4.336 4.350 -0.002 0.000 0.232 169 E C 1.542 178.170 176.600 0.045 0.000 1.143 169 E CA 0.174 56.599 56.400 0.041 0.000 1.741 169 E CB 0.128 29.835 29.700 0.012 0.000 1.925 169 E HN 0.260 nan 8.360 nan 0.000 0.924 170 E N 0.211 120.448 120.200 0.063 0.000 2.136 170 E HA -0.239 4.110 4.350 -0.002 0.000 0.202 170 E C 1.660 178.318 176.600 0.097 0.000 1.019 170 E CA 1.784 58.224 56.400 0.066 0.000 0.819 170 E CB -0.227 29.518 29.700 0.074 0.000 0.739 170 E HN 0.250 nan 8.360 nan 0.000 0.458 171 F N 0.913 120.862 119.950 -0.002 0.000 2.149 171 F HA 0.026 4.551 4.527 -0.002 0.000 0.294 171 F C 2.337 178.137 175.800 -0.000 0.000 1.095 171 F CA 1.174 59.175 58.000 0.002 0.000 1.276 171 F CB 0.002 39.004 39.000 0.003 0.000 1.023 171 F HN -0.269 nan 8.300 nan 0.000 0.480 172 R N 0.040 120.474 120.500 -0.109 0.000 2.148 172 R HA -0.048 4.291 4.340 -0.002 0.000 0.227 172 R C 2.148 178.334 176.300 -0.191 0.000 1.103 172 R CA 1.026 57.002 56.100 -0.207 0.000 0.983 172 R CB -0.390 29.901 30.300 -0.016 0.000 0.874 172 R HN 0.423 nan 8.270 nan 0.000 0.451 173 A N -0.254 122.493 122.820 -0.121 0.000 1.975 173 A HA 0.095 4.414 4.320 -0.002 0.000 0.215 173 A C 1.638 179.160 177.584 -0.102 0.000 1.170 173 A CA 0.883 52.867 52.037 -0.088 0.000 0.656 173 A CB -0.179 18.794 19.000 -0.046 0.000 0.821 173 A HN 0.389 nan 8.150 nan 0.000 0.449 174 G N -0.744 107.981 108.800 -0.125 0.000 3.392 174 G HA2 0.394 4.352 3.960 -0.002 0.000 0.247 174 G HA3 0.394 4.352 3.960 -0.002 0.000 0.247 174 G C -0.072 174.724 174.900 -0.173 0.000 1.161 174 G CA 0.191 45.221 45.100 -0.117 0.000 1.739 174 G HN 0.444 nan 8.290 nan 0.000 0.619 175 L N -0.712 120.411 121.223 -0.167 0.000 2.977 175 L HA 0.411 4.750 4.340 -0.002 0.000 0.338 175 L C 0.096 176.896 176.870 -0.118 0.000 1.291 175 L CA -0.210 54.520 54.840 -0.184 0.000 0.747 175 L CB -0.074 41.790 42.059 -0.325 0.000 1.160 175 L HN 0.272 nan 8.230 nan 0.000 0.567 180 L N -1.906 119.303 121.223 -0.023 0.000 2.211 180 L HA 1.087 5.425 4.340 -0.002 0.000 0.259 180 L C 0.357 177.209 176.870 -0.030 0.000 1.031 180 L CA -0.629 54.198 54.840 -0.021 0.000 0.877 180 L CB 1.663 43.712 42.059 -0.018 0.000 1.457 180 L HN 0.381 nan 8.230 nan 0.000 0.466 181 G N -0.251 108.535 108.800 -0.023 0.000 2.450 181 G HA2 0.490 4.449 3.960 -0.002 0.000 0.273 181 G HA3 0.490 4.449 3.960 -0.002 0.000 0.273 181 G C -2.143 172.757 174.900 0.001 0.000 1.221 181 G CA -0.155 44.927 45.100 -0.029 0.000 0.900 181 G HN 0.755 nan 8.290 nan 0.000 0.483 182 L N 1.618 122.850 121.223 0.015 0.000 2.408 182 L HA 0.449 4.788 4.340 -0.002 0.000 0.260 182 L C -2.327 174.578 176.870 0.058 0.000 1.305 182 L CA -0.963 53.917 54.840 0.067 0.000 0.850 182 L CB 0.826 42.944 42.059 0.097 0.000 1.004 182 L HN 0.477 nan 8.230 nan 0.000 0.506 183 P HA 0.420 nan 4.420 nan 0.000 0.271 183 P C -0.756 176.567 177.300 0.038 0.000 1.233 183 P CA 0.026 63.138 63.100 0.021 0.000 0.789 183 P CB 0.556 32.272 31.700 0.027 0.000 0.951 184 T N -2.134 112.387 114.554 -0.056 0.000 2.863 184 T HA 0.513 4.861 4.350 -0.002 0.000 0.285 184 T C 0.148 174.815 174.700 -0.055 0.000 1.009 184 T CA -0.636 61.412 62.100 -0.086 0.000 0.989 184 T CB 1.877 70.460 68.868 -0.476 0.000 1.004 184 T HN 0.450 nan 8.240 nan 0.000 0.455 185 S N 0.792 116.567 115.700 0.125 0.000 4.225 185 S HA 0.816 5.285 4.470 -0.002 0.000 0.215 185 S C -0.418 174.377 174.600 0.325 0.000 1.051 185 S CA -0.396 57.899 58.200 0.159 0.000 1.729 185 S CB 1.222 64.534 63.200 0.187 0.000 0.892 185 S HN 0.969 nan 8.310 nan 0.000 0.720 186 T N 1.712 116.481 114.554 0.359 0.000 2.982 186 T HA 0.640 4.988 4.350 -0.002 0.000 0.321 186 T C -3.089 171.774 174.700 0.272 0.000 1.229 186 T CA -1.137 61.219 62.100 0.426 0.000 1.044 186 T CB 1.337 70.465 68.868 0.433 0.000 1.184 186 T HN 0.325 nan 8.240 nan 0.000 0.477 187 P HA 0.313 nan 4.420 nan 0.000 0.272 187 P C 0.071 177.346 177.300 -0.043 0.000 1.223 187 P CA -0.192 62.934 63.100 0.044 0.000 0.784 187 P CB 0.525 32.050 31.700 -0.292 0.000 0.923 188 D N 0.051 120.389 120.400 -0.104 0.000 2.182 188 D HA -0.036 4.602 4.640 -0.002 0.000 0.201 188 D C 0.527 176.739 176.300 -0.147 0.000 0.986 188 D CA 1.394 55.333 54.000 -0.101 0.000 0.847 188 D CB -0.059 40.683 40.800 -0.096 0.000 0.942 188 D HN 0.188 nan 8.370 nan 0.000 0.467 189 L N -1.250 119.808 121.223 -0.275 0.000 2.506 189 L HA 0.621 4.960 4.340 -0.002 0.000 0.257 189 L C -1.943 174.734 176.870 -0.321 0.000 0.964 189 L CA -0.805 53.881 54.840 -0.257 0.000 0.836 189 L CB 1.857 43.778 42.059 -0.231 0.000 1.384 189 L HN -0.120 nan 8.230 nan 0.000 0.410 190 A N 3.126 125.805 122.820 -0.236 0.000 2.413 190 A HA 0.855 5.174 4.320 -0.002 0.000 0.307 190 A C -1.609 175.877 177.584 -0.164 0.000 1.087 190 A CA -0.553 51.347 52.037 -0.228 0.000 0.750 190 A CB 2.139 21.047 19.000 -0.153 0.000 1.296 190 A HN 0.443 nan 8.150 nan 0.000 0.423 191 V N 2.282 122.107 119.914 -0.150 0.000 2.357 191 V HA 0.489 4.607 4.120 -0.002 0.000 0.281 191 V C -0.257 175.814 176.094 -0.039 0.000 1.015 191 V CA -0.440 61.824 62.300 -0.061 0.000 0.827 191 V CB 0.998 32.822 31.823 0.003 0.000 1.018 191 V HN 1.067 nan 8.190 nan 0.000 0.432 192 V N 3.378 123.260 119.914 -0.053 0.000 2.581 192 V HA 0.704 4.823 4.120 -0.002 0.000 0.303 192 V C 0.093 176.146 176.094 -0.068 0.000 1.041 192 V CA -0.838 61.429 62.300 -0.054 0.000 0.907 192 V CB 1.814 33.603 31.823 -0.057 0.000 0.994 192 V HN 0.397 nan 8.190 nan 0.000 0.442 193 V N 5.158 125.046 119.914 -0.043 0.000 2.644 193 V HA -0.003 4.115 4.120 -0.002 0.000 0.305 193 V C 0.703 176.748 176.094 -0.082 0.000 1.053 193 V CA 0.143 62.419 62.300 -0.040 0.000 1.186 193 V CB 0.477 32.291 31.823 -0.015 0.000 0.895 193 V HN 0.814 nan 8.190 nan 0.000 0.490 194 L N 9.338 130.495 121.223 -0.110 0.000 2.485 194 L HA 0.304 4.643 4.340 -0.002 0.000 0.275 194 L C -2.075 174.762 176.870 -0.056 0.000 1.207 194 L CA -0.947 53.786 54.840 -0.178 0.000 0.855 194 L CB 0.408 42.344 42.059 -0.205 0.000 1.114 194 L HN 0.482 nan 8.230 nan 0.000 0.485 195 P HA 0.232 nan 4.420 nan 0.000 0.290 195 P C 0.103 177.473 177.300 0.118 0.000 1.276 195 P CA -0.533 62.605 63.100 0.063 0.000 0.808 195 P CB 0.758 32.517 31.700 0.099 0.000 0.966 196 E N 1.930 122.181 120.200 0.084 0.000 2.149 196 E HA -0.314 4.035 4.350 -0.002 0.000 0.215 196 E C 1.158 177.815 176.600 0.094 0.000 1.055 196 E CA 2.051 58.496 56.400 0.076 0.000 0.870 196 E CB -0.393 29.337 29.700 0.049 0.000 0.764 196 E HN 0.638 nan 8.360 nan 0.000 0.463 197 E N -0.343 119.914 120.200 0.096 0.000 2.273 197 E HA -0.168 4.181 4.350 -0.002 0.000 0.198 197 E C 1.421 178.010 176.600 -0.018 0.000 1.002 197 E CA 1.060 57.477 56.400 0.029 0.000 0.828 197 E CB -0.166 29.548 29.700 0.024 0.000 0.747 197 E HN 0.274 nan 8.360 nan 0.000 0.491 198 F N 0.130 120.146 119.950 0.109 0.000 2.706 198 F HA 0.178 4.703 4.527 -0.002 0.000 0.308 198 F C 1.542 177.471 175.800 0.216 0.000 1.095 198 F CA -0.123 58.003 58.000 0.211 0.000 1.244 198 F CB 0.432 39.593 39.000 0.270 0.000 1.063 198 F HN -0.156 nan 8.300 nan 0.000 0.582 199 Q N -0.087 119.873 119.800 0.267 0.000 2.515 199 Q HA -0.173 4.166 4.340 -0.002 0.000 0.215 199 Q C 1.297 177.407 176.000 0.183 0.000 0.983 199 Q CA 0.813 56.731 55.803 0.192 0.000 0.905 199 Q CB -0.163 28.639 28.738 0.107 0.000 0.961 199 Q HN 0.225 nan 8.270 nan 0.000 0.503 200 N N 0.018 118.827 118.700 0.181 0.000 2.159 200 N HA 0.011 4.750 4.740 -0.002 0.000 0.217 200 N C -0.956 174.633 175.510 0.131 0.000 1.223 200 N CA 0.110 53.232 53.050 0.121 0.000 0.896 200 N CB 0.710 39.234 38.487 0.062 0.000 1.064 200 N HN 0.119 nan 8.380 nan 0.000 0.518 201 D N 0.338 120.874 120.400 0.226 0.000 2.358 201 D HA 0.118 4.756 4.640 -0.002 0.000 0.244 201 D C 0.987 177.347 176.300 0.099 0.000 1.163 201 D CA 0.190 54.286 54.000 0.161 0.000 0.945 201 D CB 1.054 42.014 40.800 0.266 0.000 1.152 201 D HN 0.052 nan 8.370 nan 0.000 0.451 202 E N -0.048 120.142 120.200 -0.017 0.000 2.489 202 E HA 0.011 4.359 4.350 -0.002 0.000 0.204 202 E C 1.618 178.156 176.600 -0.103 0.000 1.006 202 E CA 0.088 56.472 56.400 -0.027 0.000 0.936 202 E CB 0.095 29.785 29.700 -0.017 0.000 1.002 202 E HN 0.534 nan 8.360 nan 0.000 0.488 203 M N -1.452 117.972 119.600 -0.293 0.000 2.319 203 M HA -0.013 4.466 4.480 -0.002 0.000 0.265 203 M C 1.175 177.281 176.300 -0.323 0.000 1.068 203 M CA 1.341 56.417 55.300 -0.374 0.000 1.118 203 M CB -0.595 31.631 32.600 -0.623 0.000 1.395 203 M HN 0.023 nan 8.290 nan 0.000 0.435 204 W N 1.353 122.654 121.300 0.002 0.000 3.292 204 W HA 0.203 4.862 4.660 -0.002 0.000 0.263 204 W C 1.598 178.006 176.519 -0.185 0.000 1.318 204 W CA -0.456 56.798 57.345 -0.153 0.000 1.663 204 W CB -0.050 29.363 29.460 -0.078 0.000 1.114 204 W HN 0.229 nan 8.180 nan 0.000 0.706 205 R N -0.470 120.046 120.500 0.027 0.000 2.576 205 R HA 0.077 4.416 4.340 -0.002 0.000 0.237 205 R C -0.101 176.191 176.300 -0.013 0.000 0.917 205 R CA -0.225 55.880 56.100 0.009 0.000 1.002 205 R CB 0.244 30.569 30.300 0.042 0.000 1.428 205 R HN 0.114 nan 8.270 nan 0.000 0.603 206 E N 2.549 122.751 120.200 0.003 0.000 2.265 206 E HA 0.023 4.372 4.350 -0.002 0.000 0.272 206 E C -0.438 176.211 176.600 0.081 0.000 1.067 206 E CA 0.213 56.639 56.400 0.043 0.000 0.900 206 E CB 0.722 30.460 29.700 0.063 0.000 1.017 206 E HN 0.106 nan 8.360 nan 0.000 0.431 207 E N 2.763 122.997 120.200 0.058 0.000 2.397 207 E HA 0.282 4.631 4.350 -0.002 0.000 0.254 207 E C 0.334 177.023 176.600 0.148 0.000 1.231 207 E CA -0.277 56.169 56.400 0.077 0.000 0.954 207 E CB 0.703 30.415 29.700 0.019 0.000 1.024 207 E HN 0.469 nan 8.360 nan 0.000 0.481 208 I N -2.799 117.851 120.570 0.134 0.000 2.730 208 I HA 0.529 4.698 4.170 -0.002 0.000 0.298 208 I C 0.202 176.357 176.117 0.062 0.000 1.089 208 I CA -0.831 60.527 61.300 0.097 0.000 1.041 208 I CB 1.988 40.034 38.000 0.076 0.000 1.235 208 I HN 0.568 nan 8.210 nan 0.000 0.423 209 A N 4.575 127.432 122.820 0.062 0.000 1.826 209 A HA 0.477 4.795 4.320 -0.002 0.000 0.214 209 A C 1.127 178.761 177.584 0.083 0.000 1.212 209 A CA 1.307 53.387 52.037 0.072 0.000 0.605 209 A CB -0.959 18.077 19.000 0.061 0.000 0.861 209 A HN 1.024 nan 8.150 nan 0.000 0.447 210 G N -2.185 106.658 108.800 0.072 0.000 2.816 210 G HA2 0.523 4.481 3.960 -0.002 0.000 0.288 210 G HA3 0.523 4.481 3.960 -0.002 0.000 0.288 210 G C -0.889 174.054 174.900 0.072 0.000 1.334 210 G CA -0.764 44.397 45.100 0.102 0.000 0.978 210 G HN 0.242 nan 8.290 nan 0.000 0.493 211 L N 2.239 123.530 121.223 0.114 0.000 2.536 211 L HA 0.240 4.578 4.340 -0.002 0.000 0.242 211 L C 0.921 177.834 176.870 0.071 0.000 1.280 211 L CA -0.496 54.385 54.840 0.067 0.000 1.221 211 L CB -0.387 41.723 42.059 0.085 0.000 1.449 211 L HN 0.626 nan 8.230 nan 0.000 0.405 212 T N -3.493 111.085 114.554 0.041 0.000 2.913 212 T HA 0.206 4.554 4.350 -0.002 0.000 0.297 212 T C 1.482 176.190 174.700 0.014 0.000 1.029 212 T CA -0.752 61.368 62.100 0.034 0.000 1.104 212 T CB 1.489 70.371 68.868 0.024 0.000 0.964 212 T HN 0.318 nan 8.240 nan 0.000 0.532 213 R N 1.806 122.319 120.500 0.021 0.000 2.113 213 R HA -0.100 4.238 4.340 -0.002 0.000 0.244 213 R C -0.738 175.555 176.300 -0.011 0.000 1.142 213 R CA 1.793 57.899 56.100 0.010 0.000 0.953 213 R CB -2.013 28.298 30.300 0.018 0.000 0.860 213 R HN 0.575 nan 8.270 nan 0.000 0.438 214 P HA -0.130 nan 4.420 nan 0.000 0.216 214 P C 0.862 178.130 177.300 -0.053 0.000 1.157 214 P CA 1.401 64.486 63.100 -0.025 0.000 0.880 214 P CB -0.112 31.578 31.700 -0.016 0.000 0.791 215 N N -1.206 117.461 118.700 -0.056 0.000 2.171 215 N HA -0.109 4.629 4.740 -0.002 0.000 0.184 215 N C 1.781 177.201 175.510 -0.151 0.000 1.021 215 N CA 1.019 54.006 53.050 -0.104 0.000 0.854 215 N CB -0.665 37.777 38.487 -0.075 0.000 0.994 215 N HN 0.263 nan 8.380 nan 0.000 0.426 216 Q N 0.362 120.105 119.800 -0.096 0.000 2.029 216 Q HA -0.152 4.187 4.340 -0.002 0.000 0.209 216 Q C 2.034 177.964 176.000 -0.117 0.000 0.999 216 Q CA 1.491 57.236 55.803 -0.097 0.000 0.857 216 Q CB -0.350 28.363 28.738 -0.041 0.000 0.926 216 Q HN 0.421 nan 8.270 nan 0.000 0.415 217 I N 0.462 120.982 120.570 -0.084 0.000 2.361 217 I HA -0.258 3.911 4.170 -0.002 0.000 0.251 217 I C 2.295 178.349 176.117 -0.106 0.000 1.133 217 I CA 0.500 61.758 61.300 -0.070 0.000 1.413 217 I CB -0.271 37.704 38.000 -0.042 0.000 1.073 217 I HN 0.213 nan 8.210 nan 0.000 0.424 218 L N 0.432 121.559 121.223 -0.160 0.000 2.056 218 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 218 L C 2.114 178.795 176.870 -0.316 0.000 1.078 218 L CA 1.928 56.644 54.840 -0.208 0.000 0.749 218 L CB -0.401 41.525 42.059 -0.222 0.000 0.901 218 L HN 0.050 nan 8.230 nan 0.000 0.433 219 L N -0.239 120.714 121.223 -0.450 0.000 2.156 219 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 219 L C 2.755 179.510 176.870 -0.192 0.000 1.095 219 L CA 1.732 56.263 54.840 -0.514 0.000 0.770 219 L CB -1.249 40.461 42.059 -0.582 0.000 0.914 219 L HN 0.545 nan 8.230 nan 0.000 0.439 220 S N -1.384 114.244 115.700 -0.119 0.000 2.428 220 S HA -0.012 4.457 4.470 -0.002 0.000 0.230 220 S C 2.029 176.696 174.600 0.111 0.000 1.014 220 S CA 0.667 58.863 58.200 -0.006 0.000 0.957 220 S CB -0.781 62.414 63.200 -0.010 0.000 0.784 220 S HN 0.353 nan 8.310 nan 0.000 0.499 221 G N 1.099 109.912 108.800 0.022 0.000 2.494 221 G HA2 0.289 4.248 3.960 -0.002 0.000 0.216 221 G HA3 0.289 4.248 3.960 -0.002 0.000 0.216 221 G C 1.588 176.437 174.900 -0.086 0.000 1.140 221 G CA 0.387 45.472 45.100 -0.024 0.000 0.801 221 G HN 0.693 nan 8.290 nan 0.000 0.536 222 A N 1.152 123.991 122.820 0.030 0.000 1.971 222 A HA -0.191 4.127 4.320 -0.002 0.000 0.222 222 A C 2.181 179.818 177.584 0.089 0.000 1.182 222 A CA 2.067 54.190 52.037 0.144 0.000 0.649 222 A CB -0.865 18.316 19.000 0.302 0.000 0.818 222 A HN 0.809 nan 8.150 nan 0.000 0.458 223 Y N -0.262 120.038 120.300 -0.001 0.000 2.165 223 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 223 Y C 2.183 178.105 175.900 0.037 0.000 1.155 223 Y CA 1.479 59.546 58.100 -0.054 0.000 1.164 223 Y CB -1.144 37.162 38.460 -0.256 0.000 0.978 223 Y HN 0.429 nan 8.280 nan 0.000 0.513 224 Q N 0.957 120.263 119.800 -0.824 0.000 2.062 224 Q HA -0.236 4.103 4.340 -0.002 0.000 0.209 224 Q C 2.238 178.176 176.000 -0.103 0.000 0.996 224 Q CA 2.249 57.763 55.803 -0.481 0.000 0.859 224 Q CB -0.441 27.986 28.738 -0.519 0.000 0.920 224 Q HN 0.604 nan 8.270 nan 0.000 0.415 225 R N 0.218 120.684 120.500 -0.057 0.000 2.204 225 R HA -0.179 4.159 4.340 -0.002 0.000 0.253 225 R C 1.601 177.927 176.300 0.042 0.000 1.172 225 R CA 1.202 57.336 56.100 0.055 0.000 0.994 225 R CB -0.344 30.008 30.300 0.086 0.000 0.874 225 R HN 0.205 nan 8.270 nan 0.000 0.462 226 L N 0.238 121.468 121.223 0.012 0.000 2.693 226 L HA 0.121 4.460 4.340 -0.002 0.000 0.235 226 L C 0.340 177.274 176.870 0.108 0.000 1.127 226 L CA 0.223 55.077 54.840 0.022 0.000 0.914 226 L CB 0.143 42.169 42.059 -0.055 0.000 1.193 226 L HN 0.002 nan 8.230 nan 0.000 0.502 227 Q N 0.238 120.126 119.800 0.147 0.000 2.274 227 Q HA 0.309 4.648 4.340 -0.002 0.000 0.280 227 Q C 1.281 177.359 176.000 0.131 0.000 1.047 227 Q CA 1.063 56.975 55.803 0.182 0.000 0.907 227 Q CB 0.407 29.266 28.738 0.202 0.000 1.171 227 Q HN 0.392 nan 8.270 nan 0.000 0.381 228 G N 2.986 111.856 108.800 0.117 0.000 2.241 228 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.244 228 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.244 228 G C 0.501 175.454 174.900 0.088 0.000 0.998 228 G CA 0.204 45.358 45.100 0.089 0.000 0.621 228 G HN 0.657 nan 8.290 nan 0.000 0.519 229 R N -0.117 120.442 120.500 0.099 0.000 2.546 229 R HA 0.509 4.848 4.340 -0.002 0.000 0.320 229 R C -0.193 176.153 176.300 0.077 0.000 1.021 229 R CA 0.092 56.250 56.100 0.097 0.000 1.088 229 R CB 1.247 31.627 30.300 0.134 0.000 1.278 229 R HN 0.279 nan 8.270 nan 0.000 0.557 230 V N 2.076 122.034 119.914 0.073 0.000 2.487 230 V HA 0.186 4.305 4.120 -0.002 0.000 0.298 230 V C -0.001 176.128 176.094 0.058 0.000 1.028 230 V CA -1.165 61.170 62.300 0.059 0.000 0.860 230 V CB 1.909 33.770 31.823 0.063 0.000 0.991 230 V HN 0.124 nan 8.190 nan 0.000 0.427 231 Q N 4.605 124.430 119.800 0.042 0.000 2.421 231 Q HA 0.193 4.531 4.340 -0.002 0.000 0.255 231 Q C -1.688 174.335 176.000 0.039 0.000 1.013 231 Q CA -1.685 54.140 55.803 0.037 0.000 0.895 231 Q CB 0.672 29.424 28.738 0.024 0.000 1.271 231 Q HN 0.359 nan 8.270 nan 0.000 0.460 232 P HA -0.170 nan 4.420 nan 0.000 0.214 232 P C 1.041 178.344 177.300 0.006 0.000 1.163 232 P CA 1.919 65.039 63.100 0.034 0.000 0.889 232 P CB 0.027 31.741 31.700 0.023 0.000 0.790 233 G N -0.823 107.976 108.800 -0.002 0.000 2.848 233 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.208 233 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.208 233 G C 1.156 176.048 174.900 -0.013 0.000 1.152 233 G CA 0.100 45.192 45.100 -0.014 0.000 0.789 233 G HN 0.307 nan 8.290 nan 0.000 0.531 234 E N -0.465 119.732 120.200 -0.005 0.000 2.479 234 E HA 0.171 4.519 4.350 -0.002 0.000 0.193 234 E C 0.135 176.727 176.600 -0.014 0.000 1.049 234 E CA -0.348 56.047 56.400 -0.007 0.000 0.870 234 E CB 0.372 30.072 29.700 0.000 0.000 0.944 234 E HN 0.356 nan 8.360 nan 0.000 0.492 235 I N 1.384 121.942 120.570 -0.020 0.000 2.329 235 I HA -0.028 4.140 4.170 -0.002 0.000 0.295 235 I C 1.020 177.110 176.117 -0.046 0.000 1.109 235 I CA 0.064 61.337 61.300 -0.045 0.000 1.297 235 I CB 1.030 38.986 38.000 -0.073 0.000 1.433 235 I HN -0.036 nan 8.210 nan 0.000 0.509 236 S N 5.840 121.529 115.700 -0.019 0.000 2.456 236 S HA 0.234 4.702 4.470 -0.002 0.000 0.224 236 S C 0.005 174.670 174.600 0.107 0.000 1.035 236 S CA 0.247 58.479 58.200 0.053 0.000 0.940 236 S CB 0.247 63.497 63.200 0.082 0.000 0.799 236 S HN 0.451 nan 8.310 nan 0.000 0.508 237 L N 0.237 121.440 121.223 -0.034 0.000 2.549 237 L HA 0.720 5.059 4.340 -0.002 0.000 0.259 237 L C -1.846 174.785 176.870 -0.399 0.000 0.934 237 L CA -0.465 54.255 54.840 -0.200 0.000 0.865 237 L CB 1.411 43.307 42.059 -0.271 0.000 1.352 237 L HN -0.057 nan 8.230 nan 0.000 0.410 238 A N 4.068 126.514 122.820 -0.624 0.000 2.343 238 A HA 0.865 5.183 4.320 -0.002 0.000 0.316 238 A C -1.450 175.465 177.584 -1.113 0.000 1.104 238 A CA -0.524 50.925 52.037 -0.980 0.000 0.768 238 A CB 1.605 19.720 19.000 -1.475 0.000 1.213 238 A HN 0.558 nan 8.150 nan 0.000 0.456 239 V N 0.980 120.321 119.914 -0.954 0.000 2.715 239 V HA 0.819 4.937 4.120 -0.002 0.000 0.310 239 V C 0.327 175.944 176.094 -0.795 0.000 1.054 239 V CA -0.334 61.395 62.300 -0.952 0.000 0.928 239 V CB 1.836 32.903 31.823 -1.260 0.000 1.007 239 V HN 1.286 nan 8.190 nan 0.000 0.437 240 A N 3.356 125.828 122.820 -0.581 0.000 2.319 240 A HA 0.855 5.174 4.320 -0.002 0.000 0.310 240 A C -1.194 176.106 177.584 -0.474 0.000 1.152 240 A CA -0.338 51.475 52.037 -0.375 0.000 0.783 240 A CB 0.549 19.535 19.000 -0.023 0.000 1.184 240 A HN 0.564 nan 8.150 nan 0.000 0.474 241 F N 1.941 121.788 119.950 -0.170 0.000 2.405 241 F HA 0.436 4.962 4.527 -0.002 0.000 0.355 241 F C 0.666 176.471 175.800 0.008 0.000 1.121 241 F CA -0.041 57.840 58.000 -0.198 0.000 1.112 241 F CB 1.664 40.372 39.000 -0.487 0.000 1.126 241 F HN 0.408 nan 8.300 nan 0.000 0.481 242 K N 3.918 124.531 120.400 0.355 0.000 2.604 242 K HA 0.276 4.594 4.320 -0.002 0.000 0.247 242 K C 0.817 177.660 176.600 0.405 0.000 0.956 242 K CA -0.717 55.754 56.287 0.307 0.000 0.896 242 K CB 2.363 34.970 32.500 0.178 0.000 1.131 242 K HN 0.601 nan 8.250 nan 0.000 0.440 243 R N 1.226 121.960 120.500 0.390 0.000 2.091 243 R HA -0.091 4.247 4.340 -0.002 0.000 0.238 243 R C 0.839 177.117 176.300 -0.036 0.000 1.136 243 R CA 1.698 57.842 56.100 0.073 0.000 0.959 243 R CB 0.234 30.510 30.300 -0.039 0.000 0.856 243 R HN 0.608 nan 8.270 nan 0.000 0.437 244 S N -1.135 114.582 115.700 0.028 0.000 2.632 244 S HA 0.519 4.988 4.470 -0.002 0.000 0.289 244 S C -0.626 173.994 174.600 0.033 0.000 1.115 244 S CA -1.109 57.095 58.200 0.006 0.000 0.889 244 S CB 1.796 64.986 63.200 -0.017 0.000 1.116 244 S HN 0.106 nan 8.310 nan 0.000 0.486 245 L N 1.730 122.963 121.223 0.016 0.000 2.330 245 L HA 0.740 5.079 4.340 -0.002 0.000 0.271 245 L C -0.126 176.745 176.870 0.002 0.000 1.013 245 L CA -1.058 53.787 54.840 0.009 0.000 0.816 245 L CB 1.603 43.650 42.059 -0.019 0.000 1.287 245 L HN 0.631 nan 8.230 nan 0.000 0.435 246 R N 0.075 120.576 120.500 0.002 0.000 2.651 246 R HA 0.201 4.540 4.340 -0.002 0.000 0.278 246 R C 0.682 176.982 176.300 -0.000 0.000 1.010 246 R CA -0.386 55.717 56.100 0.005 0.000 0.896 246 R CB 1.945 32.256 30.300 0.018 0.000 1.211 246 R HN 0.780 nan 8.270 nan 0.000 0.456 247 S N 0.454 116.155 115.700 0.002 0.000 2.402 247 S HA -0.211 4.258 4.470 -0.002 0.000 0.233 247 S C 1.061 175.710 174.600 0.081 0.000 1.030 247 S CA 1.914 60.117 58.200 0.004 0.000 1.003 247 S CB -0.126 63.087 63.200 0.020 0.000 0.813 247 S HN 0.728 nan 8.310 nan 0.000 0.477 248 D N 0.752 121.210 120.400 0.097 0.000 2.305 248 D HA -0.085 4.553 4.640 -0.002 0.000 0.206 248 D C 1.550 177.953 176.300 0.171 0.000 0.974 248 D CA 0.205 54.301 54.000 0.160 0.000 0.871 248 D CB -0.431 40.417 40.800 0.080 0.000 0.947 248 D HN 0.388 nan 8.370 nan 0.000 0.516 249 R N 0.472 121.025 120.500 0.089 0.000 2.541 249 R HA 0.239 4.578 4.340 -0.002 0.000 0.245 249 R C 1.192 177.520 176.300 0.048 0.000 1.154 249 R CA -0.117 56.026 56.100 0.073 0.000 1.179 249 R CB 0.104 30.435 30.300 0.051 0.000 1.189 249 R HN 0.297 nan 8.270 nan 0.000 0.526 250 L N -1.351 119.873 121.223 0.003 0.000 2.664 250 L HA 0.119 4.458 4.340 -0.002 0.000 0.233 250 L C 0.739 177.466 176.870 -0.239 0.000 1.113 250 L CA 0.288 55.016 54.840 -0.186 0.000 0.896 250 L CB 0.227 41.950 42.059 -0.560 0.000 1.163 250 L HN 0.234 nan 8.230 nan 0.000 0.497 251 Y N -0.865 119.471 120.300 0.060 0.000 2.509 251 Y HA 0.016 4.565 4.550 -0.002 0.000 0.270 251 Y C 2.665 178.604 175.900 0.065 0.000 1.103 251 Y CA 0.222 58.359 58.100 0.061 0.000 1.278 251 Y CB 0.227 38.703 38.460 0.027 0.000 1.087 251 Y HN 0.086 nan 8.280 nan 0.000 0.542 252 Q N 1.267 121.155 119.800 0.147 0.000 2.050 252 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 252 Q C -0.936 175.084 176.000 0.032 0.000 0.980 252 Q CA 1.737 57.609 55.803 0.114 0.000 0.840 252 Q CB -1.234 27.560 28.738 0.093 0.000 0.898 252 Q HN 0.285 nan 8.270 nan 0.000 0.424 253 P HA -0.122 nan 4.420 nan 0.000 0.218 253 P C 1.473 178.447 177.300 -0.543 0.000 1.149 253 P CA 0.673 63.543 63.100 -0.383 0.000 0.817 253 P CB -0.158 31.305 31.700 -0.396 0.000 0.785 254 L N -1.449 119.634 121.223 -0.232 0.000 2.027 254 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 254 L C 2.252 179.088 176.870 -0.057 0.000 1.074 254 L CA 1.835 56.590 54.840 -0.142 0.000 0.745 254 L CB -1.751 40.338 42.059 0.049 0.000 0.898 254 L HN -0.063 nan 8.230 nan 0.000 0.433 255 Y N 0.392 120.665 120.300 -0.045 0.000 2.163 255 Y HA -0.212 4.337 4.550 -0.002 0.000 0.288 255 Y C 2.644 178.535 175.900 -0.015 0.000 1.136 255 Y CA 2.023 60.127 58.100 0.007 0.000 1.147 255 Y CB -0.112 38.381 38.460 0.055 0.000 0.987 255 Y HN 0.285 nan 8.280 nan 0.000 0.509 256 E N 0.384 120.594 120.200 0.016 0.000 2.058 256 E HA -0.223 4.125 4.350 -0.002 0.000 0.194 256 E C 2.309 178.841 176.600 -0.114 0.000 0.997 256 E CA 1.578 57.985 56.400 0.013 0.000 0.801 256 E CB -0.691 29.080 29.700 0.118 0.000 0.746 256 E HN 0.522 nan 8.360 nan 0.000 0.450 257 A N 0.943 123.568 122.820 -0.326 0.000 1.873 257 A HA -0.287 4.031 4.320 -0.002 0.000 0.218 257 A C 2.118 179.601 177.584 -0.167 0.000 1.193 257 A CA 1.985 53.850 52.037 -0.286 0.000 0.629 257 A CB -0.886 17.771 19.000 -0.571 0.000 0.826 257 A HN 0.281 nan 8.150 nan 0.000 0.447 258 N N -0.008 118.571 118.700 -0.202 0.000 2.069 258 N HA -0.150 4.588 4.740 -0.002 0.000 0.191 258 N C 1.836 177.257 175.510 -0.148 0.000 1.031 258 N CA 1.897 54.853 53.050 -0.155 0.000 0.852 258 N CB -0.447 37.930 38.487 -0.183 0.000 1.018 258 N HN 0.305 nan 8.380 nan 0.000 0.423 259 V N 1.887 121.665 119.914 -0.227 0.000 2.261 259 V HA -0.236 3.882 4.120 -0.002 0.000 0.246 259 V C 2.475 178.602 176.094 0.056 0.000 1.047 259 V CA 1.491 63.731 62.300 -0.100 0.000 1.015 259 V CB -0.532 31.245 31.823 -0.077 0.000 0.642 259 V HN 0.248 nan 8.190 nan 0.000 0.446 260 M N -0.376 119.236 119.600 0.020 0.000 2.082 260 M HA -0.294 4.184 4.480 -0.002 0.000 0.258 260 M C 2.458 178.682 176.300 -0.127 0.000 1.071 260 M CA 2.139 57.340 55.300 -0.165 0.000 1.103 260 M CB -0.679 31.608 32.600 -0.523 0.000 1.307 260 M HN 0.338 nan 8.290 nan 0.000 0.409 261 Q N 0.221 119.961 119.800 -0.100 0.000 2.152 261 Q HA -0.210 4.128 4.340 -0.002 0.000 0.206 261 Q C 2.159 178.039 176.000 -0.200 0.000 0.985 261 Q CA 1.474 57.236 55.803 -0.068 0.000 0.863 261 Q CB -0.416 28.352 28.738 0.050 0.000 0.904 261 Q HN 0.557 nan 8.270 nan 0.000 0.422 262 L N 0.255 121.376 121.223 -0.170 0.000 2.017 262 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 262 L C 2.068 178.732 176.870 -0.344 0.000 1.073 262 L CA 1.184 55.849 54.840 -0.292 0.000 0.745 262 L CB -0.051 41.957 42.059 -0.086 0.000 0.894 262 L HN 0.245 nan 8.230 nan 0.000 0.432 263 L N -0.960 120.179 121.223 -0.140 0.000 2.022 263 L HA -0.182 4.156 4.340 -0.002 0.000 0.204 263 L C 2.475 179.282 176.870 -0.105 0.000 1.076 263 L CA 0.989 55.774 54.840 -0.092 0.000 0.749 263 L CB -0.518 41.615 42.059 0.123 0.000 0.903 263 L HN 0.233 nan 8.230 nan 0.000 0.439 264 L N -0.456 120.745 121.223 -0.035 0.000 2.013 264 L HA -0.257 4.081 4.340 -0.002 0.000 0.212 264 L C 2.429 179.219 176.870 -0.133 0.000 1.073 264 L CA 1.616 56.422 54.840 -0.057 0.000 0.753 264 L CB -0.636 41.384 42.059 -0.065 0.000 0.890 264 L HN 0.314 nan 8.230 nan 0.000 0.432 265 E N -0.363 119.701 120.200 -0.226 0.000 2.086 265 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 265 E C 2.229 178.630 176.600 -0.331 0.000 0.975 265 E CA 0.831 57.082 56.400 -0.249 0.000 0.813 265 E CB -0.092 29.468 29.700 -0.232 0.000 0.768 265 E HN 0.527 nan 8.360 nan 0.000 0.457 266 G N 0.288 108.730 108.800 -0.598 0.000 2.656 266 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.211 266 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.211 266 G C 1.573 176.314 174.900 -0.264 0.000 1.137 266 G CA 0.049 44.869 45.100 -0.468 0.000 0.802 266 G HN -0.079 nan 8.290 nan 0.000 0.527 267 K N -0.106 120.121 120.400 -0.288 0.000 2.365 267 K HA 0.357 4.676 4.320 -0.002 0.000 0.195 267 K C 1.407 177.929 176.600 -0.130 0.000 1.079 267 K CA 0.152 56.292 56.287 -0.244 0.000 0.979 267 K CB 0.468 32.747 32.500 -0.368 0.000 0.929 267 K HN 0.291 nan 8.250 nan 0.000 0.523 268 L N 0.464 121.626 121.223 -0.102 0.000 3.110 268 L HA 0.313 4.652 4.340 -0.002 0.000 0.266 268 L C 0.600 177.441 176.870 -0.048 0.000 1.257 268 L CA -0.266 54.544 54.840 -0.051 0.000 1.038 268 L CB 0.130 42.178 42.059 -0.018 0.000 1.395 268 L HN 0.137 nan 8.230 nan 0.000 0.566 269 G N 1.535 110.297 108.800 -0.063 0.000 2.473 269 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.307 269 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.307 269 G C 0.618 175.495 174.900 -0.040 0.000 0.937 269 G CA 0.626 45.699 45.100 -0.046 0.000 0.947 269 G HN 0.589 nan 8.290 nan 0.000 0.513 270 A N 0.303 123.093 122.820 -0.051 0.000 2.313 270 A HA 0.744 5.062 4.320 -0.002 0.000 0.261 270 A C -0.774 176.782 177.584 -0.048 0.000 1.090 270 A CA -0.837 51.175 52.037 -0.042 0.000 0.807 270 A CB 0.441 19.417 19.000 -0.041 0.000 1.055 270 A HN 0.326 nan 8.150 nan 0.000 0.492 271 P HA 0.036 nan 4.420 nan 0.000 0.268 271 P C -0.270 176.991 177.300 -0.065 0.000 1.208 271 P CA -0.224 62.845 63.100 -0.053 0.000 0.777 271 P CB 0.329 32.004 31.700 -0.042 0.000 0.875 272 K N 1.288 121.623 120.400 -0.108 0.000 2.580 272 K HA 0.003 4.322 4.320 -0.002 0.000 0.278 272 K C -0.906 175.688 176.600 -0.009 0.000 0.960 272 K CA 0.042 56.254 56.287 -0.125 0.000 0.988 272 K CB 0.078 32.372 32.500 -0.345 0.000 0.887 272 K HN 0.187 nan 8.250 nan 0.000 0.509 273 V N 3.287 123.243 119.914 0.070 0.000 2.435 273 V HA 0.135 4.254 4.120 -0.002 0.000 0.290 273 V C -0.296 175.843 176.094 0.076 0.000 1.030 273 V CA -0.749 61.569 62.300 0.031 0.000 0.881 273 V CB 1.470 33.278 31.823 -0.024 0.000 0.983 273 V HN 0.776 nan 8.190 nan 0.000 0.445 274 E N 4.554 124.778 120.200 0.040 0.000 2.052 274 E HA 0.292 4.641 4.350 -0.002 0.000 0.283 274 E C -0.996 175.570 176.600 -0.057 0.000 1.071 274 E CA 0.131 56.555 56.400 0.040 0.000 0.851 274 E CB 1.236 30.995 29.700 0.099 0.000 1.066 274 E HN 0.590 nan 8.360 nan 0.000 0.396 275 F N 2.735 122.596 119.950 -0.148 0.000 2.482 275 F HA 0.221 4.747 4.527 -0.002 0.000 0.331 275 F C 0.136 175.784 175.800 -0.253 0.000 1.115 275 F CA -0.691 57.172 58.000 -0.228 0.000 0.955 275 F CB 1.260 40.121 39.000 -0.232 0.000 1.136 275 F HN 0.338 nan 8.300 nan 0.000 0.452 276 E N 3.802 124.101 120.200 0.165 0.000 2.408 276 E HA 0.663 5.012 4.350 -0.002 0.000 0.275 276 E C -2.069 174.494 176.600 -0.062 0.000 0.935 276 E CA -1.054 55.346 56.400 0.001 0.000 0.775 276 E CB 2.537 32.194 29.700 -0.072 0.000 1.277 276 E HN 0.311 nan 8.360 nan 0.000 0.455 277 V N 1.463 121.330 119.914 -0.078 0.000 2.581 277 V HA 0.370 4.489 4.120 -0.002 0.000 0.303 277 V C -0.727 175.509 176.094 0.237 0.000 1.041 277 V CA -0.656 61.601 62.300 -0.072 0.000 0.907 277 V CB 1.491 33.188 31.823 -0.210 0.000 0.994 277 V HN 0.672 nan 8.190 nan 0.000 0.442 278 H N 1.592 120.677 119.070 0.027 0.000 2.547 278 H HA 0.630 5.184 4.556 -0.002 0.000 0.342 278 H C -0.469 175.054 175.328 0.325 0.000 1.048 278 H CA -0.398 55.782 56.048 0.220 0.000 1.204 278 H CB 2.227 32.210 29.762 0.368 0.000 1.493 278 H HN 0.637 nan 8.280 nan 0.000 0.511 279 T N 2.568 117.333 114.554 0.350 0.000 2.896 279 T HA 0.300 4.649 4.350 -0.002 0.000 0.297 279 T C 0.492 175.236 174.700 0.074 0.000 1.108 279 T CA -0.608 61.650 62.100 0.264 0.000 1.004 279 T CB 1.262 70.207 68.868 0.130 0.000 1.159 279 T HN 0.518 nan 8.240 nan 0.000 0.499 280 L N 1.606 122.771 121.223 -0.097 0.000 2.616 280 L HA 0.563 4.902 4.340 -0.002 0.000 0.229 280 L C 0.885 177.700 176.870 -0.091 0.000 1.110 280 L CA -0.163 54.575 54.840 -0.170 0.000 0.884 280 L CB 0.400 42.236 42.059 -0.373 0.000 1.115 280 L HN 0.632 nan 8.230 nan 0.000 0.481 281 A N 0.012 122.801 122.820 -0.052 0.000 2.876 281 A HA 0.540 4.859 4.320 -0.002 0.000 0.309 281 A C -2.339 175.247 177.584 0.003 0.000 1.168 281 A CA -0.667 51.357 52.037 -0.022 0.000 0.762 281 A CB 0.579 19.555 19.000 -0.039 0.000 1.262 281 A HN -0.104 nan 8.150 nan 0.000 0.435 282 P HA -0.043 nan 4.420 nan 0.000 0.229 282 P C 0.563 177.886 177.300 0.039 0.000 1.160 282 P CA 0.860 63.978 63.100 0.029 0.000 0.777 282 P CB 0.236 31.993 31.700 0.094 0.000 0.814 283 E N -1.487 118.737 120.200 0.041 0.000 3.401 283 E HA -0.238 4.111 4.350 -0.002 0.000 0.352 283 E C 0.882 177.506 176.600 0.040 0.000 1.523 283 E CA 1.477 57.895 56.400 0.030 0.000 1.794 283 E CB -2.223 27.486 29.700 0.015 0.000 1.792 283 E HN 0.258 nan 8.360 nan 0.000 0.471 284 G N 0.811 109.628 108.800 0.028 0.000 2.313 284 G HA2 0.221 4.180 3.960 -0.002 0.000 0.250 284 G HA3 0.221 4.180 3.960 -0.002 0.000 0.250 284 G C 0.861 175.792 174.900 0.051 0.000 1.281 284 G CA 0.600 45.721 45.100 0.035 0.000 0.917 284 G HN 0.533 nan 8.290 nan 0.000 0.501 285 T N 0.362 114.971 114.554 0.091 0.000 3.284 285 T HA -0.078 4.271 4.350 -0.002 0.000 0.252 285 T C 1.691 176.468 174.700 0.128 0.000 1.144 285 T CA 0.650 62.861 62.100 0.186 0.000 1.021 285 T CB -0.417 68.558 68.868 0.178 0.000 0.984 285 T HN 0.562 nan 8.240 nan 0.000 0.545 286 N N 2.354 121.077 118.700 0.040 0.000 2.058 286 N HA -0.273 4.466 4.740 -0.002 0.000 0.200 286 N C 2.238 177.704 175.510 -0.074 0.000 1.033 286 N CA 2.349 55.390 53.050 -0.014 0.000 0.880 286 N CB -0.806 37.658 38.487 -0.038 0.000 1.069 286 N HN 0.517 nan 8.380 nan 0.000 0.461 287 A N -0.390 122.331 122.820 -0.165 0.000 1.923 287 A HA -0.265 4.053 4.320 -0.002 0.000 0.222 287 A C 2.157 179.486 177.584 -0.426 0.000 1.258 287 A CA 2.192 53.971 52.037 -0.429 0.000 0.670 287 A CB -1.591 17.151 19.000 -0.430 0.000 0.834 287 A HN 0.492 nan 8.150 nan 0.000 0.470 288 F N -0.329 119.554 119.950 -0.112 0.000 2.069 288 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 288 F C 2.530 178.316 175.800 -0.024 0.000 1.113 288 F CA 1.791 59.784 58.000 -0.012 0.000 1.214 288 F CB -0.837 38.176 39.000 0.020 0.000 0.978 288 F HN 0.049 nan 8.300 nan 0.000 0.474 289 V N -0.651 119.357 119.914 0.157 0.000 2.392 289 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 289 V C 2.205 178.297 176.094 -0.003 0.000 1.059 289 V CA 2.324 64.666 62.300 0.070 0.000 1.051 289 V CB -1.256 30.594 31.823 0.045 0.000 0.658 289 V HN 0.416 nan 8.190 nan 0.000 0.455 290 T N -0.976 113.502 114.554 -0.126 0.000 2.746 290 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 290 T C 1.389 175.993 174.700 -0.159 0.000 1.039 290 T CA 1.486 63.445 62.100 -0.235 0.000 1.142 290 T CB -0.352 68.208 68.868 -0.514 0.000 0.866 290 T HN 0.465 nan 8.240 nan 0.000 0.444 291 Y N 1.737 121.993 120.300 -0.073 0.000 2.547 291 Y HA 0.258 4.807 4.550 -0.002 0.000 0.325 291 Y C 1.495 177.382 175.900 -0.021 0.000 1.165 291 Y CA -0.907 57.145 58.100 -0.079 0.000 1.300 291 Y CB -0.763 37.630 38.460 -0.112 0.000 1.126 291 Y HN 0.394 nan 8.280 nan 0.000 0.513 292 E N -0.195 120.082 120.200 0.128 0.000 2.465 292 E HA 0.298 4.647 4.350 -0.002 0.000 0.195 292 E C 0.626 177.259 176.600 0.054 0.000 1.028 292 E CA -0.284 56.170 56.400 0.090 0.000 0.899 292 E CB 0.371 30.119 29.700 0.081 0.000 1.032 292 E HN 0.248 nan 8.360 nan 0.000 0.468 293 A N 1.677 124.529 122.820 0.054 0.000 2.492 293 A HA 0.440 4.758 4.320 -0.002 0.000 0.254 293 A C 0.595 178.173 177.584 -0.009 0.000 1.091 293 A CA -0.078 51.978 52.037 0.031 0.000 0.768 293 A CB 0.127 19.157 19.000 0.050 0.000 1.028 293 A HN 0.270 nan 8.150 nan 0.000 0.498 294 A N 2.809 125.621 122.820 -0.013 0.000 2.507 294 A HA 0.410 4.729 4.320 -0.002 0.000 0.235 294 A C 0.963 178.506 177.584 -0.069 0.000 1.070 294 A CA 0.610 52.621 52.037 -0.044 0.000 0.768 294 A CB -0.045 18.942 19.000 -0.021 0.000 1.011 294 A HN 1.398 nan 8.150 nan 0.000 0.502 295 S N 0.889 116.512 115.700 -0.128 0.000 2.474 295 S HA 0.314 4.782 4.470 -0.002 0.000 0.276 295 S C 1.252 175.842 174.600 -0.015 0.000 1.227 295 S CA -0.629 57.513 58.200 -0.097 0.000 1.050 295 S CB -0.374 62.718 63.200 -0.180 0.000 0.939 295 S HN 0.515 nan 8.310 nan 0.000 0.490 296 L N 5.189 126.423 121.223 0.019 0.000 2.046 296 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 296 L C 2.250 179.147 176.870 0.045 0.000 1.077 296 L CA 1.594 56.453 54.840 0.031 0.000 0.747 296 L CB -1.032 41.057 42.059 0.051 0.000 0.896 296 L HN 0.861 nan 8.230 nan 0.000 0.432 297 Y N 1.907 122.208 120.300 0.002 0.000 1.967 297 Y HA -0.341 4.208 4.550 -0.002 0.000 0.260 297 Y C 2.341 178.256 175.900 0.025 0.000 1.181 297 Y CA 1.728 59.835 58.100 0.012 0.000 1.097 297 Y CB -1.260 37.205 38.460 0.009 0.000 0.934 297 Y HN 0.066 nan 8.280 nan 0.000 0.492 298 G N 0.349 108.722 108.800 -0.711 0.000 2.479 298 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.220 298 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.220 298 G C 1.405 176.076 174.900 -0.381 0.000 1.115 298 G CA 1.034 45.658 45.100 -0.794 0.000 0.757 298 G HN 0.504 nan 8.290 nan 0.000 0.560 299 L N 0.374 121.467 121.223 -0.218 0.000 2.650 299 L HA 0.285 4.623 4.340 -0.002 0.000 0.235 299 L C 2.409 179.215 176.870 -0.106 0.000 1.149 299 L CA 0.456 55.226 54.840 -0.116 0.000 0.887 299 L CB 0.228 42.252 42.059 -0.058 0.000 1.021 299 L HN 0.252 nan 8.230 nan 0.000 0.441 300 A N -1.214 121.507 122.820 -0.164 0.000 2.419 300 A HA 0.462 4.781 4.320 -0.002 0.000 0.233 300 A C 1.521 179.034 177.584 -0.119 0.000 1.217 300 A CA 0.710 52.685 52.037 -0.102 0.000 0.944 300 A CB 0.075 19.044 19.000 -0.052 0.000 1.025 300 A HN 0.305 nan 8.150 nan 0.000 0.524 301 E N -0.548 119.528 120.200 -0.207 0.000 3.130 301 E HA 0.615 4.963 4.350 -0.002 0.000 0.264 301 E C 0.765 177.300 176.600 -0.108 0.000 1.006 301 E CA 0.417 56.724 56.400 -0.155 0.000 0.973 301 E CB -0.339 29.228 29.700 -0.223 0.000 3.001 301 E HN 1.301 nan 8.360 nan 0.000 0.586 307 H N -0.044 119.033 119.070 0.012 0.000 2.932 307 H HA 0.598 5.152 4.556 -0.002 0.000 0.307 307 H C -0.885 174.461 175.328 0.030 0.000 1.391 307 H CA -1.052 55.011 56.048 0.026 0.000 1.130 307 H CB 1.158 30.942 29.762 0.036 0.000 1.836 307 H HN 0.636 nan 8.280 nan 0.000 0.522 308 R N -0.265 120.173 120.500 -0.104 0.000 2.734 308 R HA 0.393 4.732 4.340 -0.002 0.000 0.266 308 R C 0.952 177.029 176.300 -0.371 0.000 1.044 308 R CA 0.510 56.511 56.100 -0.164 0.000 1.128 308 R CB 0.662 30.942 30.300 -0.032 0.000 1.010 308 R HN 0.747 nan 8.270 nan 0.000 0.461 309 A N 3.916 126.589 122.820 -0.245 0.000 1.832 309 A HA 0.021 4.340 4.320 -0.002 0.000 0.214 309 A C 0.782 178.269 177.584 -0.161 0.000 1.242 309 A CA 0.635 52.537 52.037 -0.225 0.000 0.603 309 A CB -0.091 18.812 19.000 -0.161 0.000 0.902 309 A HN 0.471 nan 8.150 nan 0.000 0.455 310 I N 1.800 122.268 120.570 -0.170 0.000 2.436 310 I HA 0.045 4.213 4.170 -0.002 0.000 0.289 310 I C 1.869 177.941 176.117 -0.076 0.000 1.083 310 I CA 0.148 61.331 61.300 -0.194 0.000 1.372 310 I CB 0.570 38.311 38.000 -0.432 0.000 1.408 310 I HN 0.594 nan 8.210 nan 0.000 0.516 311 R N 5.789 126.277 120.500 -0.020 0.000 2.081 311 R HA -0.001 4.338 4.340 -0.002 0.000 0.235 311 R C 0.470 176.796 176.300 0.043 0.000 1.131 311 R CA 0.940 57.058 56.100 0.030 0.000 0.960 311 R CB 0.392 30.720 30.300 0.047 0.000 0.856 311 R HN 0.716 nan 8.270 nan 0.000 0.436 312 E N -0.527 119.688 120.200 0.024 0.000 2.416 312 E HA 0.297 4.645 4.350 -0.002 0.000 0.280 312 E C -2.140 174.495 176.600 0.060 0.000 1.055 312 E CA -0.922 55.527 56.400 0.081 0.000 0.825 312 E CB 1.489 31.253 29.700 0.107 0.000 1.312 312 E HN 0.059 nan 8.360 nan 0.000 0.452 313 L N 3.145 124.454 121.223 0.143 0.000 2.325 313 L HA 0.544 4.882 4.340 -0.002 0.000 0.281 313 L C -1.906 175.108 176.870 0.240 0.000 1.004 313 L CA -0.542 54.356 54.840 0.095 0.000 0.823 313 L CB 1.019 43.027 42.059 -0.084 0.000 1.236 313 L HN 0.563 nan 8.230 nan 0.000 0.415 314 Y N 4.798 125.151 120.300 0.088 0.000 2.429 314 Y HA 0.754 5.303 4.550 -0.002 0.000 0.342 314 Y C -1.239 174.709 175.900 0.080 0.000 1.004 314 Y CA -1.152 56.983 58.100 0.058 0.000 1.075 314 Y CB 2.072 40.464 38.460 -0.113 0.000 1.214 314 Y HN 0.329 nan 8.280 nan 0.000 0.455 315 V N 7.560 127.101 119.914 -0.620 0.000 2.380 315 V HA 0.334 4.453 4.120 -0.002 0.000 0.272 315 V C -2.494 173.179 176.094 -0.700 0.000 1.011 315 V CA -1.782 60.239 62.300 -0.465 0.000 0.826 315 V CB 0.840 32.621 31.823 -0.071 0.000 1.040 315 V HN 0.684 nan 8.190 nan 0.000 0.441 316 P HA 0.222 nan 4.420 nan 0.000 0.267 316 P C -2.169 175.134 177.300 0.005 0.000 1.205 316 P CA -1.056 61.856 63.100 -0.314 0.000 0.765 316 P CB 0.663 32.407 31.700 0.074 0.000 0.828 317 P HA 0.007 nan 4.420 nan 0.000 0.220 317 P C 0.111 177.499 177.300 0.147 0.000 1.154 317 P CA 1.081 64.236 63.100 0.093 0.000 0.830 317 P CB 0.257 32.002 31.700 0.075 0.000 0.803 318 T N -5.397 109.206 114.554 0.081 0.000 2.883 318 T HA 0.701 5.050 4.350 -0.002 0.000 0.301 318 T C 0.954 175.487 174.700 -0.278 0.000 1.158 318 T CA -0.296 61.805 62.100 0.002 0.000 1.007 318 T CB 1.667 70.555 68.868 0.034 0.000 1.186 318 T HN -0.065 nan 8.240 nan 0.000 0.499 319 A N 1.208 123.764 122.820 -0.440 0.000 1.940 319 A HA 0.194 4.513 4.320 -0.002 0.000 0.219 319 A C 2.557 180.057 177.584 -0.141 0.000 1.176 319 A CA 2.202 53.930 52.037 -0.515 0.000 0.631 319 A CB -1.505 17.358 19.000 -0.230 0.000 0.814 319 A HN 1.434 nan 8.150 nan 0.000 0.446 320 A N -0.231 122.582 122.820 -0.011 0.000 1.908 320 A HA -0.227 4.091 4.320 -0.002 0.000 0.218 320 A C 1.865 179.534 177.584 0.141 0.000 1.181 320 A CA 2.255 54.371 52.037 0.132 0.000 0.627 320 A CB -0.692 18.378 19.000 0.118 0.000 0.818 320 A HN 0.535 nan 8.150 nan 0.000 0.445 321 D N -0.747 119.708 120.400 0.092 0.000 2.097 321 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 321 D C 1.810 178.196 176.300 0.144 0.000 0.989 321 D CA 1.228 55.313 54.000 0.142 0.000 0.827 321 D CB -0.226 40.678 40.800 0.173 0.000 0.966 321 D HN 0.209 nan 8.370 nan 0.000 0.456 322 L N 0.907 122.207 121.223 0.127 0.000 1.997 322 L HA -0.210 4.128 4.340 -0.002 0.000 0.216 322 L C 2.144 179.017 176.870 0.005 0.000 1.074 322 L CA 2.622 57.531 54.840 0.116 0.000 0.763 322 L CB -1.355 40.733 42.059 0.047 0.000 0.890 322 L HN 0.091 nan 8.230 nan 0.000 0.434 323 A N -0.222 122.570 122.820 -0.046 0.000 1.902 323 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 323 A C 2.264 179.636 177.584 -0.354 0.000 1.181 323 A CA 1.787 53.669 52.037 -0.257 0.000 0.623 323 A CB -0.550 18.240 19.000 -0.349 0.000 0.818 323 A HN 0.630 nan 8.150 nan 0.000 0.443 324 R N -0.632 119.849 120.500 -0.030 0.000 2.115 324 R HA -0.095 4.244 4.340 -0.002 0.000 0.230 324 R C 2.385 178.747 176.300 0.104 0.000 1.111 324 R CA 1.299 57.496 56.100 0.162 0.000 0.976 324 R CB -0.441 30.018 30.300 0.265 0.000 0.870 324 R HN 0.570 nan 8.270 nan 0.000 0.445 325 R N 0.511 121.021 120.500 0.017 0.000 2.075 325 R HA -0.143 4.195 4.340 -0.002 0.000 0.232 325 R C 1.994 178.327 176.300 0.054 0.000 1.126 325 R CA 1.286 57.365 56.100 -0.034 0.000 0.963 325 R CB -0.239 29.897 30.300 -0.274 0.000 0.858 325 R HN 0.179 nan 8.270 nan 0.000 0.435 326 F N 0.700 120.539 119.950 -0.184 0.000 2.206 326 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 326 F C 1.439 177.208 175.800 -0.052 0.000 1.090 326 F CA 0.769 58.669 58.000 -0.167 0.000 1.323 326 F CB -0.552 38.276 39.000 -0.287 0.000 1.028 326 F HN -0.083 nan 8.300 nan 0.000 0.492 327 F N 0.877 120.770 119.950 -0.095 0.000 2.069 327 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 327 F C 2.759 178.483 175.800 -0.128 0.000 1.113 327 F CA 1.311 59.203 58.000 -0.180 0.000 1.214 327 F CB -1.669 37.341 39.000 0.016 0.000 0.978 327 F HN 0.044 nan 8.300 nan 0.000 0.474 328 A N -0.520 122.415 122.820 0.191 0.000 1.978 328 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 328 A C 2.150 179.770 177.584 0.060 0.000 1.170 328 A CA 1.474 53.575 52.037 0.107 0.000 0.636 328 A CB -1.432 17.631 19.000 0.106 0.000 0.810 328 A HN 0.363 nan 8.150 nan 0.000 0.448 329 F N 0.660 120.578 119.950 -0.053 0.000 2.046 329 F HA -0.174 4.351 4.527 -0.002 0.000 0.297 329 F C 1.934 177.638 175.800 -0.159 0.000 1.123 329 F CA 1.868 59.828 58.000 -0.066 0.000 1.199 329 F CB -0.552 38.454 39.000 0.011 0.000 0.972 329 F HN 0.151 nan 8.300 nan 0.000 0.474 330 L N 0.368 121.355 121.223 -0.394 0.000 2.013 330 L HA -0.318 4.020 4.340 -0.002 0.000 0.212 330 L C 2.252 178.802 176.870 -0.535 0.000 1.073 330 L CA 2.010 56.372 54.840 -0.797 0.000 0.753 330 L CB -0.999 40.164 42.059 -1.493 0.000 0.890 330 L HN 0.274 nan 8.230 nan 0.000 0.432 331 N N -0.367 118.175 118.700 -0.264 0.000 2.364 331 N HA -0.221 4.517 4.740 -0.002 0.000 0.183 331 N C 1.680 177.169 175.510 -0.034 0.000 1.022 331 N CA 1.156 54.221 53.050 0.024 0.000 0.883 331 N CB 0.154 38.683 38.487 0.070 0.000 0.965 331 N HN 0.381 nan 8.380 nan 0.000 0.438 332 E N -1.287 118.827 120.200 -0.143 0.000 2.372 332 E HA 0.017 4.366 4.350 -0.002 0.000 0.201 332 E C 1.679 178.156 176.600 -0.204 0.000 0.938 332 E CA -0.065 56.257 56.400 -0.130 0.000 0.944 332 E CB 0.153 29.794 29.700 -0.097 0.000 0.937 332 E HN 0.109 nan 8.360 nan 0.000 0.495 333 R N 0.341 120.609 120.500 -0.387 0.000 2.075 333 R HA 0.075 4.414 4.340 -0.002 0.000 0.220 333 R C 1.929 178.075 176.300 -0.258 0.000 1.118 333 R CA 1.268 57.099 56.100 -0.448 0.000 0.986 333 R CB -0.248 29.469 30.300 -0.972 0.000 0.884 333 R HN 0.110 nan 8.270 nan 0.000 0.439 334 M N 1.171 120.653 119.600 -0.198 0.000 2.539 334 M HA -0.051 4.428 4.480 -0.002 0.000 0.261 334 M C 1.591 177.889 176.300 -0.004 0.000 1.069 334 M CA 1.186 56.465 55.300 -0.036 0.000 1.081 334 M CB -0.845 31.854 32.600 0.165 0.000 1.412 334 M HN 0.206 nan 8.290 nan 0.000 0.482 335 E N 1.201 121.384 120.200 -0.028 0.000 2.147 335 E HA -0.186 4.163 4.350 -0.002 0.000 0.199 335 E C 1.887 178.470 176.600 -0.027 0.000 1.005 335 E CA 1.423 57.810 56.400 -0.022 0.000 0.810 335 E CB -0.316 29.362 29.700 -0.037 0.000 0.736 335 E HN 0.577 nan 8.360 nan 0.000 0.460 336 L N -0.067 121.130 121.223 -0.044 0.000 2.012 336 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 336 L C 0.986 177.842 176.870 -0.023 0.000 1.073 336 L CA 0.462 55.279 54.840 -0.038 0.000 0.748 336 L CB -0.796 41.232 42.059 -0.051 0.000 0.891 336 L HN -0.023 nan 8.230 nan 0.000 0.431 337 V N 1.337 121.241 119.914 -0.017 0.000 2.843 337 V HA -0.167 3.952 4.120 -0.002 0.000 0.305 337 V C 0.209 176.301 176.094 -0.002 0.000 1.120 337 V CA 0.354 62.652 62.300 -0.003 0.000 1.254 337 V CB -0.168 31.663 31.823 0.014 0.000 0.901 337 V HN 0.375 nan 8.190 nan 0.000 0.503 338 N N 2.591 121.289 118.700 -0.002 0.000 2.472 338 N HA 0.479 5.218 4.740 -0.002 0.000 0.277 338 N C 0.567 176.075 175.510 -0.004 0.000 1.081 338 N CA 0.205 53.252 53.050 -0.005 0.000 0.973 338 N CB 1.092 39.576 38.487 -0.005 0.000 1.105 338 N HN 0.923 nan 8.380 nan 0.000 0.470 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 339 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 339 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925