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 3ixq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNEDLKLKVA KEAVKLVKDG MVIGLGTGST AALFIRELGN RIREEELTVF DATA SEQUENCE GIPTSFEAKM LAMQYEIPLV TLDEYDVDIA FDGADEVEET TLFLIKGGGG DATA SEQUENCE CHTQEKIVDY NANEFVVLVD ESKLVKKLGE KFPIPVEVIP SAYRVVIRAL DATA SEQUENCE SEMGGEAVIR LGDRKRGPVI TDNGNMIIDV FMNIDDAIEL EKEINNIPGV DATA SEQUENCE VENGIFTKVD KVLVGTKKGV KTLKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 N N 1.108 119.812 118.700 0.007 0.000 2.735 3 N HA -0.172 4.570 4.740 0.002 0.000 0.248 3 N C 0.464 175.976 175.510 0.003 0.000 1.083 3 N CA 0.953 54.005 53.050 0.004 0.000 0.703 3 N CB -1.039 37.448 38.487 0.001 0.000 1.005 3 N HN 0.530 nan 8.380 nan 0.000 0.550 4 E N 0.758 120.961 120.200 0.005 0.000 2.153 4 E HA -0.180 4.172 4.350 0.002 0.000 0.194 4 E C 1.789 178.390 176.600 0.001 0.000 0.988 4 E CA 1.508 57.911 56.400 0.004 0.000 0.811 4 E CB -0.054 29.649 29.700 0.006 0.000 0.746 4 E HN 0.646 nan 8.360 nan 0.000 0.466 5 D N 0.611 121.011 120.400 -0.000 0.000 2.123 5 D HA -0.207 4.434 4.640 0.002 0.000 0.196 5 D C 1.861 178.159 176.300 -0.003 0.000 0.992 5 D CA 1.061 55.060 54.000 -0.003 0.000 0.833 5 D CB -0.524 40.274 40.800 -0.002 0.000 0.954 5 D HN 0.271 nan 8.370 nan 0.000 0.455 6 L N -0.088 121.133 121.223 -0.002 0.000 2.109 6 L HA -0.037 4.305 4.340 0.002 0.000 0.207 6 L C 2.716 179.585 176.870 -0.002 0.000 1.086 6 L CA 0.906 55.743 54.840 -0.003 0.000 0.760 6 L CB -0.325 41.731 42.059 -0.005 0.000 0.910 6 L HN -0.047 nan 8.230 nan 0.000 0.437 7 K N 0.104 120.503 120.400 -0.000 0.000 2.057 7 K HA -0.188 4.133 4.320 0.002 0.000 0.206 7 K C 2.041 178.644 176.600 0.005 0.000 1.050 7 K CA 1.107 57.396 56.287 0.004 0.000 0.935 7 K CB -0.273 32.231 32.500 0.006 0.000 0.715 7 K HN 0.058 nan 8.250 nan 0.000 0.439 8 L N 2.103 123.325 121.223 -0.001 0.000 2.083 8 L HA -0.169 4.172 4.340 0.002 0.000 0.209 8 L C 2.239 179.104 176.870 -0.008 0.000 1.083 8 L CA 1.787 56.621 54.840 -0.009 0.000 0.752 8 L CB -0.328 41.722 42.059 -0.015 0.000 0.899 8 L HN 0.039 nan 8.230 nan 0.000 0.433 9 K N -0.740 119.657 120.400 -0.005 0.000 2.057 9 K HA -0.161 4.161 4.320 0.002 0.000 0.207 9 K C 1.951 178.553 176.600 0.004 0.000 1.049 9 K CA 2.075 58.360 56.287 -0.004 0.000 0.931 9 K CB -0.188 32.309 32.500 -0.004 0.000 0.714 9 K HN 0.427 nan 8.250 nan 0.000 0.440 10 V N -1.435 118.484 119.914 0.009 0.000 2.427 10 V HA -0.089 4.033 4.120 0.002 0.000 0.248 10 V C 2.318 178.434 176.094 0.038 0.000 1.051 10 V CA 1.583 63.894 62.300 0.018 0.000 1.048 10 V CB -1.176 30.654 31.823 0.012 0.000 0.666 10 V HN 0.316 nan 8.190 nan 0.000 0.456 11 A N 0.720 123.566 122.820 0.044 0.000 1.877 11 A HA -0.193 4.128 4.320 0.002 0.000 0.216 11 A C 2.348 179.960 177.584 0.046 0.000 1.186 11 A CA 2.239 54.328 52.037 0.086 0.000 0.620 11 A CB -0.627 18.404 19.000 0.052 0.000 0.822 11 A HN 0.588 nan 8.150 nan 0.000 0.443 12 K N -0.889 119.509 120.400 -0.003 0.000 2.103 12 K HA -0.190 4.131 4.320 0.002 0.000 0.207 12 K C 2.110 178.707 176.600 -0.005 0.000 1.048 12 K CA 1.596 57.867 56.287 -0.026 0.000 0.930 12 K CB -0.067 32.415 32.500 -0.030 0.000 0.716 12 K HN 0.496 nan 8.250 nan 0.000 0.444 13 E N 0.835 121.044 120.200 0.015 0.000 2.072 13 E HA -0.063 4.288 4.350 0.002 0.000 0.190 13 E C 1.731 178.364 176.600 0.054 0.000 0.982 13 E CA 1.236 57.652 56.400 0.027 0.000 0.803 13 E CB -0.103 29.612 29.700 0.025 0.000 0.755 13 E HN 0.258 nan 8.360 nan 0.000 0.453 14 A N 0.299 123.163 122.820 0.074 0.000 1.933 14 A HA -0.140 4.181 4.320 0.002 0.000 0.218 14 A C 2.463 180.094 177.584 0.079 0.000 1.175 14 A CA 1.551 53.649 52.037 0.103 0.000 0.628 14 A CB -0.944 18.072 19.000 0.027 0.000 0.814 14 A HN 0.249 nan 8.150 nan 0.000 0.444 15 V N 0.096 120.048 119.914 0.064 0.000 2.720 15 V HA -0.214 3.908 4.120 0.002 0.000 0.256 15 V C 2.146 178.242 176.094 0.004 0.000 1.082 15 V CA 2.345 64.628 62.300 -0.029 0.000 1.101 15 V CB -0.631 31.056 31.823 -0.227 0.000 0.693 15 V HN 0.620 nan 8.190 nan 0.000 0.479 16 K N -0.289 120.130 120.400 0.031 0.000 2.280 16 K HA -0.071 4.250 4.320 0.002 0.000 0.202 16 K C 1.827 178.477 176.600 0.083 0.000 1.047 16 K CA 1.290 57.602 56.287 0.041 0.000 0.942 16 K CB -0.198 32.322 32.500 0.035 0.000 0.739 16 K HN 0.454 nan 8.250 nan 0.000 0.457 17 L N 0.984 122.295 121.223 0.147 0.000 2.376 17 L HA -0.032 4.309 4.340 0.002 0.000 0.219 17 L C 0.627 177.627 176.870 0.217 0.000 1.133 17 L CA 0.074 55.034 54.840 0.200 0.000 0.816 17 L CB -0.170 42.074 42.059 0.308 0.000 0.933 17 L HN -0.105 nan 8.230 nan 0.000 0.449 18 V N 1.507 121.546 119.914 0.209 0.000 2.572 18 V HA 0.062 4.183 4.120 0.002 0.000 0.291 18 V C 0.338 176.499 176.094 0.112 0.000 1.039 18 V CA 0.093 62.507 62.300 0.190 0.000 1.055 18 V CB 0.702 32.613 31.823 0.146 0.000 0.969 18 V HN 0.114 nan 8.190 nan 0.000 0.482 19 K N 2.345 122.812 120.400 0.110 0.000 2.259 19 K HA 0.377 4.698 4.320 0.002 0.000 0.249 19 K C -0.577 176.065 176.600 0.069 0.000 0.942 19 K CA -1.020 55.313 56.287 0.077 0.000 0.816 19 K CB 1.651 34.195 32.500 0.074 0.000 1.155 19 K HN 0.668 nan 8.250 nan 0.000 0.428 20 D N 0.120 120.550 120.400 0.050 0.000 2.525 20 D HA 0.104 4.745 4.640 0.002 0.000 0.235 20 D C 1.118 177.457 176.300 0.066 0.000 1.137 20 D CA 2.202 56.230 54.000 0.046 0.000 0.868 20 D CB 0.396 41.216 40.800 0.033 0.000 1.180 20 D HN 0.725 nan 8.370 nan 0.000 0.465 21 G N 2.667 111.516 108.800 0.082 0.000 2.195 21 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 21 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 21 G C 0.647 175.624 174.900 0.128 0.000 0.984 21 G CA 0.356 45.523 45.100 0.111 0.000 0.633 21 G HN 0.518 nan 8.290 nan 0.000 0.525 22 M N 0.566 120.240 119.600 0.123 0.000 2.228 22 M HA 0.491 4.972 4.480 0.002 0.000 0.326 22 M C 0.403 176.796 176.300 0.156 0.000 1.122 22 M CA -0.220 55.158 55.300 0.130 0.000 1.161 22 M CB 1.522 34.205 32.600 0.139 0.000 1.437 22 M HN -0.073 nan 8.290 nan 0.000 0.465 23 V N 4.023 124.017 119.914 0.133 0.000 2.370 23 V HA 0.385 4.506 4.120 0.002 0.000 0.283 23 V C -0.215 175.971 176.094 0.153 0.000 1.023 23 V CA -0.645 61.732 62.300 0.128 0.000 0.857 23 V CB 1.294 33.152 31.823 0.059 0.000 0.985 23 V HN 0.531 nan 8.190 nan 0.000 0.443 24 I N 3.914 124.597 120.570 0.190 0.000 2.433 24 I HA 0.454 4.625 4.170 0.002 0.000 0.292 24 I C 0.856 177.113 176.117 0.233 0.000 1.001 24 I CA -0.257 61.199 61.300 0.260 0.000 1.119 24 I CB 1.550 39.767 38.000 0.363 0.000 1.289 24 I HN 0.685 nan 8.210 nan 0.000 0.438 25 G N 6.968 115.890 108.800 0.204 0.000 2.364 25 G HA2 0.473 4.434 3.960 0.002 0.000 0.267 25 G HA3 0.473 4.434 3.960 0.002 0.000 0.267 25 G C -0.316 174.721 174.900 0.229 0.000 1.233 25 G CA -0.425 44.770 45.100 0.159 0.000 0.885 25 G HN 0.518 nan 8.290 nan 0.000 0.490 26 L N 3.553 124.894 121.223 0.196 0.000 2.264 26 L HA 0.418 4.759 4.340 0.002 0.000 0.287 26 L C 1.230 178.194 176.870 0.157 0.000 1.039 26 L CA -0.827 54.148 54.840 0.226 0.000 0.829 26 L CB 1.139 43.321 42.059 0.205 0.000 1.211 26 L HN 0.628 nan 8.230 nan 0.000 0.427 27 G N 2.285 111.181 108.800 0.160 0.000 2.611 27 G HA2 0.478 4.439 3.960 0.002 0.000 0.273 27 G HA3 0.478 4.439 3.960 0.002 0.000 0.273 27 G C -0.321 174.639 174.900 0.100 0.000 1.305 27 G CA -0.124 45.042 45.100 0.110 0.000 1.010 27 G HN 0.461 nan 8.290 nan 0.000 0.509 28 T N -1.105 113.491 114.554 0.071 0.000 2.907 28 T HA 0.723 5.074 4.350 0.002 0.000 0.292 28 T C 0.261 174.994 174.700 0.055 0.000 1.043 28 T CA 0.691 62.830 62.100 0.065 0.000 1.003 28 T CB 1.507 70.404 68.868 0.049 0.000 1.084 28 T HN 1.986 nan 8.240 nan 0.000 0.483 29 G N 1.190 110.026 108.800 0.060 0.000 2.603 29 G HA2 -0.077 3.884 3.960 0.002 0.000 0.686 29 G HA3 -0.077 3.884 3.960 0.002 0.000 0.686 29 G C 0.866 175.797 174.900 0.052 0.000 1.286 29 G CA 0.225 45.354 45.100 0.049 0.000 0.871 29 G HN 1.181 nan 8.290 nan 0.000 0.568 30 S N -1.431 114.294 115.700 0.042 0.000 2.382 30 S HA -0.112 4.359 4.470 0.002 0.000 0.228 30 S C 2.238 176.863 174.600 0.041 0.000 1.027 30 S CA 2.668 60.893 58.200 0.042 0.000 0.991 30 S CB -0.627 62.593 63.200 0.032 0.000 0.823 30 S HN 1.285 nan 8.310 nan 0.000 0.469 31 T N 2.745 117.319 114.554 0.034 0.000 2.737 31 T HA 0.166 4.517 4.350 0.002 0.000 0.265 31 T C 2.287 177.031 174.700 0.073 0.000 1.038 31 T CA 1.246 63.369 62.100 0.038 0.000 1.144 31 T CB -0.898 67.981 68.868 0.018 0.000 0.866 31 T HN 0.614 nan 8.240 nan 0.000 0.434 32 A N 1.694 124.562 122.820 0.080 0.000 1.940 32 A HA 0.062 4.384 4.320 0.002 0.000 0.219 32 A C 2.655 180.336 177.584 0.162 0.000 1.176 32 A CA 1.971 54.089 52.037 0.134 0.000 0.631 32 A CB -1.177 17.891 19.000 0.114 0.000 0.814 32 A HN 0.519 nan 8.150 nan 0.000 0.446 33 A N -0.199 122.684 122.820 0.105 0.000 1.883 33 A HA -0.080 4.242 4.320 0.002 0.000 0.217 33 A C 2.171 179.765 177.584 0.016 0.000 1.186 33 A CA 1.558 53.646 52.037 0.084 0.000 0.624 33 A CB -0.653 18.398 19.000 0.084 0.000 0.822 33 A HN 0.492 nan 8.150 nan 0.000 0.444 34 L N -2.009 119.223 121.223 0.013 0.000 2.042 34 L HA -0.185 4.156 4.340 0.002 0.000 0.210 34 L C 2.509 179.330 176.870 -0.082 0.000 1.076 34 L CA 1.773 56.585 54.840 -0.047 0.000 0.749 34 L CB -0.608 41.444 42.059 -0.012 0.000 0.893 34 L HN 0.542 nan 8.230 nan 0.000 0.432 35 F N 0.919 120.792 119.950 -0.127 0.000 2.134 35 F HA -0.222 4.306 4.527 0.002 0.000 0.299 35 F C 2.281 177.962 175.800 -0.200 0.000 1.097 35 F CA 1.464 59.359 58.000 -0.176 0.000 1.264 35 F CB -0.173 38.725 39.000 -0.170 0.000 1.001 35 F HN -0.114 nan 8.300 nan 0.000 0.479 36 I N 0.300 120.764 120.570 -0.178 0.000 2.208 36 I HA -0.328 3.843 4.170 0.002 0.000 0.245 36 I C 2.709 178.539 176.117 -0.478 0.000 1.097 36 I CA 1.728 62.884 61.300 -0.240 0.000 1.363 36 I CB -0.588 37.430 38.000 0.030 0.000 1.051 36 I HN 0.149 nan 8.210 nan 0.000 0.413 37 R N 0.934 121.039 120.500 -0.659 0.000 2.073 37 R HA -0.181 4.160 4.340 0.002 0.000 0.234 37 R C 2.244 178.172 176.300 -0.621 0.000 1.134 37 R CA 1.453 56.909 56.100 -1.074 0.000 0.952 37 R CB -0.058 29.616 30.300 -1.043 0.000 0.850 37 R HN 0.250 nan 8.270 nan 0.000 0.433 38 E N 0.850 120.749 120.200 -0.501 0.000 2.085 38 E HA -0.222 4.130 4.350 0.002 0.000 0.194 38 E C 1.973 178.300 176.600 -0.454 0.000 0.994 38 E CA 0.987 57.140 56.400 -0.413 0.000 0.801 38 E CB -0.402 29.073 29.700 -0.375 0.000 0.743 38 E HN 0.266 nan 8.360 nan 0.000 0.453 39 L N 0.839 121.664 121.223 -0.664 0.000 2.017 39 L HA -0.051 4.290 4.340 0.002 0.000 0.208 39 L C 2.218 178.904 176.870 -0.306 0.000 1.073 39 L CA 2.409 56.916 54.840 -0.555 0.000 0.745 39 L CB -1.107 40.523 42.059 -0.715 0.000 0.894 39 L HN 0.141 nan 8.230 nan 0.000 0.432 40 G N -0.881 107.761 108.800 -0.263 0.000 2.440 40 G HA2 -0.398 3.564 3.960 0.002 0.000 0.218 40 G HA3 -0.398 3.564 3.960 0.002 0.000 0.218 40 G C 1.475 176.315 174.900 -0.100 0.000 1.154 40 G CA 0.964 45.997 45.100 -0.113 0.000 0.767 40 G HN 0.544 nan 8.290 nan 0.000 0.552 41 N N 0.399 119.013 118.700 -0.144 0.000 2.036 41 N HA -0.135 4.606 4.740 0.002 0.000 0.195 41 N C 2.205 177.654 175.510 -0.102 0.000 1.037 41 N CA 1.609 54.594 53.050 -0.108 0.000 0.855 41 N CB -0.332 38.074 38.487 -0.135 0.000 1.033 41 N HN 0.287 nan 8.380 nan 0.000 0.423 42 R N -0.114 120.305 120.500 -0.135 0.000 2.081 42 R HA -0.014 4.327 4.340 0.002 0.000 0.235 42 R C 2.242 178.488 176.300 -0.090 0.000 1.131 42 R CA 1.359 57.393 56.100 -0.111 0.000 0.960 42 R CB -0.330 29.890 30.300 -0.133 0.000 0.856 42 R HN 0.360 nan 8.270 nan 0.000 0.436 43 I N -0.024 120.485 120.570 -0.102 0.000 2.208 43 I HA -0.334 3.838 4.170 0.002 0.000 0.245 43 I C 2.708 178.781 176.117 -0.073 0.000 1.097 43 I CA 1.364 62.610 61.300 -0.091 0.000 1.363 43 I CB -0.266 37.669 38.000 -0.109 0.000 1.051 43 I HN 0.222 nan 8.210 nan 0.000 0.413 44 R N 1.056 121.517 120.500 -0.064 0.000 2.061 44 R HA -0.200 4.141 4.340 0.002 0.000 0.230 44 R C 2.198 178.473 176.300 -0.041 0.000 1.140 44 R CA 1.648 57.719 56.100 -0.048 0.000 0.940 44 R CB -0.151 30.128 30.300 -0.035 0.000 0.839 44 R HN 0.067 nan 8.270 nan 0.000 0.429 45 E N 0.171 120.345 120.200 -0.043 0.000 2.338 45 E HA -0.126 4.225 4.350 0.002 0.000 0.197 45 E C 0.682 177.262 176.600 -0.033 0.000 1.007 45 E CA 1.211 57.589 56.400 -0.036 0.000 0.849 45 E CB 0.326 30.003 29.700 -0.039 0.000 0.774 45 E HN 0.470 nan 8.360 nan 0.000 0.506 46 E N -0.322 119.855 120.200 -0.038 0.000 2.562 46 E HA 0.071 4.422 4.350 0.002 0.000 0.214 46 E C -0.698 175.884 176.600 -0.029 0.000 0.979 46 E CA 0.069 56.451 56.400 -0.031 0.000 1.002 46 E CB 0.518 30.200 29.700 -0.031 0.000 1.048 46 E HN 0.208 nan 8.360 nan 0.000 0.488 47 E N 1.180 121.359 120.200 -0.036 0.000 2.297 47 E HA -0.218 4.133 4.350 0.002 0.000 0.228 47 E C -0.452 176.125 176.600 -0.038 0.000 1.213 47 E CA 0.159 56.537 56.400 -0.037 0.000 0.712 47 E CB -1.779 27.906 29.700 -0.025 0.000 1.202 47 E HN 0.347 nan 8.360 nan 0.000 0.376 48 L N 0.360 121.553 121.223 -0.049 0.000 2.417 48 L HA 0.205 4.546 4.340 0.002 0.000 0.268 48 L C 0.972 177.798 176.870 -0.074 0.000 1.158 48 L CA -0.043 54.770 54.840 -0.046 0.000 0.819 48 L CB 0.805 42.837 42.059 -0.045 0.000 1.112 48 L HN -0.022 nan 8.230 nan 0.000 0.458 49 T N 2.581 117.107 114.554 -0.047 0.000 3.145 49 T HA 0.425 4.776 4.350 0.002 0.000 0.348 49 T C -0.212 174.456 174.700 -0.053 0.000 1.299 49 T CA -0.224 61.834 62.100 -0.070 0.000 1.037 49 T CB 0.196 69.086 68.868 0.037 0.000 1.122 49 T HN 0.213 nan 8.240 nan 0.000 0.600 50 V N 4.049 123.840 119.914 -0.206 0.000 2.709 50 V HA 0.604 4.726 4.120 0.002 0.000 0.308 50 V C -0.842 175.077 176.094 -0.291 0.000 1.062 50 V CA -1.044 61.203 62.300 -0.088 0.000 0.901 50 V CB 1.880 33.681 31.823 -0.038 0.000 1.003 50 V HN 0.686 nan 8.190 nan 0.000 0.425 51 F N 1.452 121.378 119.950 -0.040 0.000 2.523 51 F HA 0.842 5.370 4.527 0.002 0.000 0.329 51 F C 0.855 176.646 175.800 -0.014 0.000 1.061 51 F CA -0.550 57.413 58.000 -0.061 0.000 0.967 51 F CB 2.099 40.999 39.000 -0.166 0.000 1.218 51 F HN 0.590 nan 8.300 nan 0.000 0.480 52 G N 1.197 110.103 108.800 0.176 0.000 2.432 52 G HA2 0.740 4.701 3.960 0.002 0.000 0.331 52 G HA3 0.740 4.701 3.960 0.002 0.000 0.331 52 G C -1.476 173.503 174.900 0.132 0.000 1.170 52 G CA -0.666 44.523 45.100 0.148 0.000 0.943 52 G HN 0.556 nan 8.290 nan 0.000 0.483 53 I N 2.469 123.112 120.570 0.123 0.000 2.447 53 I HA 0.314 4.485 4.170 0.002 0.000 0.287 53 I C -2.232 173.937 176.117 0.088 0.000 1.023 53 I CA -2.215 59.142 61.300 0.096 0.000 1.083 53 I CB 3.204 41.255 38.000 0.086 0.000 1.245 53 I HN 0.266 nan 8.210 nan 0.000 0.434 54 P HA 0.180 nan 4.420 nan 0.000 0.282 54 P C 0.354 177.662 177.300 0.013 0.000 1.249 54 P CA -0.285 62.848 63.100 0.057 0.000 0.806 54 P CB 1.279 33.011 31.700 0.054 0.000 0.984 55 T N -2.246 112.315 114.554 0.012 0.000 3.086 55 T HA 0.247 4.598 4.350 0.002 0.000 0.250 55 T C 0.567 175.225 174.700 -0.070 0.000 1.074 55 T CA 0.031 62.115 62.100 -0.026 0.000 0.988 55 T CB -0.508 68.361 68.868 0.001 0.000 0.988 55 T HN 0.647 nan 8.240 nan 0.000 0.530 56 S N -1.009 114.644 115.700 -0.078 0.000 2.627 56 S HA 0.510 4.981 4.470 0.002 0.000 0.268 56 S C -0.260 174.296 174.600 -0.073 0.000 1.130 56 S CA -0.900 57.225 58.200 -0.125 0.000 0.819 56 S CB -0.059 63.128 63.200 -0.022 0.000 1.100 56 S HN -0.135 nan 8.310 nan 0.000 0.465 57 F N 1.397 121.363 119.950 0.026 0.000 2.216 57 F HA 0.060 4.588 4.527 0.002 0.000 0.300 57 F C 2.638 178.458 175.800 0.033 0.000 1.085 57 F CA 1.660 59.676 58.000 0.026 0.000 1.326 57 F CB -0.584 38.428 39.000 0.019 0.000 1.027 57 F HN 0.950 nan 8.300 nan 0.000 0.497 58 E N 0.531 120.853 120.200 0.204 0.000 2.038 58 E HA -0.251 4.100 4.350 0.002 0.000 0.195 58 E C 2.357 179.034 176.600 0.128 0.000 1.000 58 E CA 1.412 57.896 56.400 0.140 0.000 0.803 58 E CB -0.267 29.500 29.700 0.110 0.000 0.750 58 E HN 0.274 nan 8.360 nan 0.000 0.448 59 A N 0.964 123.852 122.820 0.115 0.000 1.933 59 A HA -0.195 4.126 4.320 0.002 0.000 0.218 59 A C 2.062 179.718 177.584 0.121 0.000 1.175 59 A CA 1.698 53.805 52.037 0.117 0.000 0.628 59 A CB -0.389 18.672 19.000 0.101 0.000 0.814 59 A HN 0.203 nan 8.150 nan 0.000 0.444 60 K N -0.943 119.533 120.400 0.128 0.000 2.026 60 K HA -0.079 4.242 4.320 0.002 0.000 0.208 60 K C 2.098 178.763 176.600 0.110 0.000 1.048 60 K CA 1.757 58.123 56.287 0.132 0.000 0.929 60 K CB -0.282 32.331 32.500 0.188 0.000 0.713 60 K HN 0.502 nan 8.250 nan 0.000 0.439 61 M N 0.587 120.253 119.600 0.110 0.000 2.175 61 M HA -0.141 4.340 4.480 0.002 0.000 0.264 61 M C 2.105 178.432 176.300 0.045 0.000 1.063 61 M CA 1.444 56.782 55.300 0.064 0.000 1.119 61 M CB -0.209 32.427 32.600 0.059 0.000 1.377 61 M HN 0.114 nan 8.290 nan 0.000 0.415 62 L N -0.426 120.851 121.223 0.091 0.000 2.093 62 L HA -0.122 4.219 4.340 0.002 0.000 0.208 62 L C 2.815 179.782 176.870 0.162 0.000 1.085 62 L CA 0.948 55.873 54.840 0.141 0.000 0.755 62 L CB -0.823 41.370 42.059 0.224 0.000 0.904 62 L HN 0.279 nan 8.230 nan 0.000 0.435 63 A N -0.107 122.790 122.820 0.129 0.000 1.902 63 A HA -0.280 4.041 4.320 0.002 0.000 0.217 63 A C 2.341 179.958 177.584 0.056 0.000 1.181 63 A CA 1.984 54.085 52.037 0.107 0.000 0.623 63 A CB -0.521 18.535 19.000 0.094 0.000 0.818 63 A HN 0.444 nan 8.150 nan 0.000 0.443 64 M N -0.760 118.856 119.600 0.027 0.000 2.086 64 M HA -0.246 4.235 4.480 0.002 0.000 0.261 64 M C 2.392 178.649 176.300 -0.071 0.000 1.067 64 M CA 2.403 57.697 55.300 -0.011 0.000 1.116 64 M CB -0.259 32.336 32.600 -0.008 0.000 1.348 64 M HN 0.602 nan 8.290 nan 0.000 0.407 65 Q N -0.586 119.127 119.800 -0.145 0.000 2.124 65 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 65 Q C 0.619 176.344 176.000 -0.458 0.000 0.977 65 Q CA 1.747 57.341 55.803 -0.349 0.000 0.850 65 Q CB -0.100 28.318 28.738 -0.533 0.000 0.901 65 Q HN 0.718 nan 8.270 nan 0.000 0.429 66 Y N 0.688 120.971 120.300 -0.029 0.000 2.524 66 Y HA 0.236 4.787 4.550 0.002 0.000 0.266 66 Y C -0.452 175.413 175.900 -0.059 0.000 1.180 66 Y CA 0.056 58.126 58.100 -0.049 0.000 1.244 66 Y CB 0.344 38.765 38.460 -0.064 0.000 1.125 66 Y HN 0.155 nan 8.280 nan 0.000 0.524 67 E N 0.336 120.552 120.200 0.025 0.000 2.320 67 E HA -0.232 4.120 4.350 0.002 0.000 0.234 67 E C -0.764 175.822 176.600 -0.023 0.000 1.183 67 E CA 0.278 56.673 56.400 -0.008 0.000 0.713 67 E CB -1.760 27.928 29.700 -0.020 0.000 1.226 67 E HN 0.452 nan 8.360 nan 0.000 0.382 68 I N 1.122 121.689 120.570 -0.005 0.000 2.312 68 I HA 0.252 4.423 4.170 0.002 0.000 0.290 68 I C -2.009 174.087 176.117 -0.036 0.000 1.008 68 I CA -2.337 58.941 61.300 -0.037 0.000 1.226 68 I CB 0.739 38.739 38.000 0.000 0.000 1.371 68 I HN -0.169 nan 8.210 nan 0.000 0.468 69 P HA 0.178 nan 4.420 nan 0.000 0.267 69 P C -0.812 176.548 177.300 0.099 0.000 1.209 69 P CA 0.031 63.108 63.100 -0.038 0.000 0.763 69 P CB 0.464 32.042 31.700 -0.203 0.000 0.816 70 L N 3.834 125.138 121.223 0.135 0.000 2.295 70 L HA 0.539 4.880 4.340 0.002 0.000 0.285 70 L C 0.803 177.766 176.870 0.155 0.000 1.035 70 L CA -0.902 54.024 54.840 0.143 0.000 0.806 70 L CB 1.472 43.594 42.059 0.106 0.000 1.214 70 L HN 0.219 nan 8.230 nan 0.000 0.426 71 V N -0.335 119.652 119.914 0.122 0.000 3.240 71 V HA 0.794 4.915 4.120 0.002 0.000 0.306 71 V C -0.003 176.158 176.094 0.112 0.000 1.227 71 V CA -0.603 61.746 62.300 0.082 0.000 1.047 71 V CB 1.824 33.574 31.823 -0.121 0.000 1.203 71 V HN 0.791 nan 8.190 nan 0.000 0.471 72 T N -1.592 113.059 114.554 0.162 0.000 2.856 72 T HA 0.558 4.909 4.350 0.002 0.000 0.283 72 T C 0.398 175.182 174.700 0.141 0.000 1.008 72 T CA -0.299 61.874 62.100 0.123 0.000 0.997 72 T CB 1.646 70.567 68.868 0.088 0.000 0.992 72 T HN 0.802 nan 8.240 nan 0.000 0.454 73 L N 1.100 122.373 121.223 0.083 0.000 2.275 73 L HA 0.062 4.404 4.340 0.002 0.000 0.215 73 L C 1.703 178.594 176.870 0.035 0.000 1.119 73 L CA 1.708 56.587 54.840 0.065 0.000 0.790 73 L CB -0.658 41.418 42.059 0.028 0.000 0.919 73 L HN 0.721 nan 8.230 nan 0.000 0.443 74 D N -0.578 119.836 120.400 0.023 0.000 2.312 74 D HA -0.121 4.520 4.640 0.002 0.000 0.211 74 D C 1.768 178.045 176.300 -0.038 0.000 0.964 74 D CA 0.823 54.819 54.000 -0.007 0.000 0.877 74 D CB 0.354 41.150 40.800 -0.006 0.000 0.924 74 D HN 0.565 nan 8.370 nan 0.000 0.515 75 E N -1.378 118.799 120.200 -0.038 0.000 2.364 75 E HA 0.050 4.401 4.350 0.002 0.000 0.203 75 E C -0.204 176.176 176.600 -0.367 0.000 0.888 75 E CA 0.107 56.386 56.400 -0.202 0.000 0.989 75 E CB 0.935 30.496 29.700 -0.231 0.000 0.985 75 E HN 0.174 nan 8.360 nan 0.000 0.499 76 Y N 0.669 120.951 120.300 -0.031 0.000 2.499 76 Y HA 0.255 4.806 4.550 0.002 0.000 0.347 76 Y C 0.020 175.913 175.900 -0.011 0.000 0.987 76 Y CA -1.181 56.901 58.100 -0.030 0.000 1.044 76 Y CB 1.416 39.850 38.460 -0.044 0.000 1.245 76 Y HN -0.205 nan 8.280 nan 0.000 0.461 77 D N 0.940 121.430 120.400 0.150 0.000 2.329 77 D HA 0.327 4.968 4.640 0.002 0.000 0.246 77 D C -0.802 175.566 176.300 0.113 0.000 1.111 77 D CA -0.061 53.998 54.000 0.098 0.000 0.941 77 D CB 2.002 42.839 40.800 0.062 0.000 1.169 77 D HN 0.151 nan 8.370 nan 0.000 0.441 78 V N 2.665 122.627 119.914 0.080 0.000 2.407 78 V HA 0.051 4.173 4.120 0.002 0.000 0.278 78 V C 1.157 177.290 176.094 0.064 0.000 1.037 78 V CA -0.446 61.900 62.300 0.077 0.000 0.900 78 V CB 1.630 33.489 31.823 0.060 0.000 0.983 78 V HN 0.457 nan 8.190 nan 0.000 0.459 79 D N 3.734 124.179 120.400 0.076 0.000 2.077 79 D HA 0.047 4.688 4.640 0.002 0.000 0.196 79 D C 0.354 176.674 176.300 0.033 0.000 0.986 79 D CA 1.729 55.767 54.000 0.064 0.000 0.829 79 D CB 0.474 41.326 40.800 0.087 0.000 0.983 79 D HN 0.402 nan 8.370 nan 0.000 0.453 80 I N 0.315 120.905 120.570 0.032 0.000 2.499 80 I HA 0.362 4.533 4.170 0.002 0.000 0.288 80 I C -0.735 175.300 176.117 -0.137 0.000 1.048 80 I CA -0.847 60.384 61.300 -0.114 0.000 1.062 80 I CB 2.338 40.209 38.000 -0.214 0.000 1.238 80 I HN -0.173 nan 8.210 nan 0.000 0.426 81 A N 6.388 129.101 122.820 -0.178 0.000 2.292 81 A HA 0.819 5.140 4.320 0.002 0.000 0.319 81 A C -1.142 176.290 177.584 -0.253 0.000 1.206 81 A CA -0.181 51.811 52.037 -0.075 0.000 0.835 81 A CB 0.253 19.250 19.000 -0.005 0.000 1.164 81 A HN 0.533 nan 8.150 nan 0.000 0.505 82 F N 1.643 121.565 119.950 -0.046 0.000 2.444 82 F HA 0.563 5.091 4.527 0.002 0.000 0.342 82 F C 0.188 175.936 175.800 -0.087 0.000 1.121 82 F CA -0.157 57.707 58.000 -0.226 0.000 0.997 82 F CB 2.104 40.565 39.000 -0.898 0.000 1.130 82 F HN 0.576 nan 8.300 nan 0.000 0.454 83 D N 0.770 121.274 120.400 0.173 0.000 2.599 83 D HA 0.481 5.122 4.640 0.002 0.000 0.252 83 D C -0.236 176.106 176.300 0.070 0.000 1.232 83 D CA -0.337 53.753 54.000 0.151 0.000 0.819 83 D CB 2.357 43.297 40.800 0.234 0.000 1.401 83 D HN 0.638 nan 8.370 nan 0.000 0.429 84 G N -0.500 108.315 108.800 0.024 0.000 2.543 84 G HA2 0.710 4.671 3.960 0.002 0.000 0.290 84 G HA3 0.710 4.671 3.960 0.002 0.000 0.290 84 G C -1.048 173.803 174.900 -0.082 0.000 1.310 84 G CA -0.018 45.066 45.100 -0.028 0.000 1.025 84 G HN 0.561 nan 8.290 nan 0.000 0.502 85 A N -1.239 121.511 122.820 -0.115 0.000 2.549 85 A HA 0.602 4.923 4.320 0.002 0.000 0.297 85 A C 0.192 177.646 177.584 -0.217 0.000 1.061 85 A CA -0.455 51.476 52.037 -0.176 0.000 0.690 85 A CB 1.347 20.251 19.000 -0.160 0.000 1.287 85 A HN 0.443 nan 8.150 nan 0.000 0.402 86 D N 0.478 120.676 120.400 -0.336 0.000 2.162 86 D HA 0.042 4.683 4.640 0.002 0.000 0.203 86 D C 0.017 176.013 176.300 -0.506 0.000 0.967 86 D CA 1.358 55.014 54.000 -0.575 0.000 0.840 86 D CB 0.546 40.630 40.800 -1.193 0.000 0.972 86 D HN 0.694 nan 8.370 nan 0.000 0.482 87 E N -0.096 119.888 120.200 -0.360 0.000 2.356 87 E HA 0.460 4.811 4.350 0.002 0.000 0.275 87 E C -1.306 175.234 176.600 -0.100 0.000 0.904 87 E CA -0.578 55.708 56.400 -0.190 0.000 0.757 87 E CB 3.535 33.159 29.700 -0.127 0.000 1.232 87 E HN -0.267 nan 8.360 nan 0.000 0.442 88 V N 1.982 121.859 119.914 -0.062 0.000 2.443 88 V HA 0.188 4.309 4.120 0.002 0.000 0.293 88 V C -0.271 175.813 176.094 -0.016 0.000 1.021 88 V CA -0.746 61.533 62.300 -0.034 0.000 0.848 88 V CB 1.583 33.371 31.823 -0.058 0.000 0.998 88 V HN 0.653 nan 8.190 nan 0.000 0.424 89 E N 3.180 123.388 120.200 0.013 0.000 2.290 89 E HA 0.139 4.490 4.350 0.002 0.000 0.277 89 E C 0.785 177.354 176.600 -0.051 0.000 1.035 89 E CA -0.095 56.306 56.400 0.002 0.000 0.873 89 E CB 0.907 30.632 29.700 0.043 0.000 1.029 89 E HN 0.717 nan 8.360 nan 0.000 0.419 90 E N 1.735 121.907 120.200 -0.045 0.000 2.110 90 E HA -0.193 4.158 4.350 0.002 0.000 0.193 90 E C 1.738 178.288 176.600 -0.084 0.000 0.988 90 E CA 1.948 58.314 56.400 -0.057 0.000 0.804 90 E CB 0.145 29.822 29.700 -0.039 0.000 0.745 90 E HN 0.711 nan 8.360 nan 0.000 0.458 91 T N -2.045 112.451 114.554 -0.097 0.000 3.009 91 T HA -0.051 4.301 4.350 0.002 0.000 0.258 91 T C 2.084 176.666 174.700 -0.197 0.000 1.063 91 T CA 1.307 63.337 62.100 -0.116 0.000 1.139 91 T CB -0.128 68.688 68.868 -0.087 0.000 0.890 91 T HN 0.182 nan 8.240 nan 0.000 0.471 92 T N -0.274 114.096 114.554 -0.308 0.000 2.990 92 T HA 0.366 4.717 4.350 0.002 0.000 0.249 92 T C 1.165 175.534 174.700 -0.551 0.000 1.039 92 T CA 0.033 61.771 62.100 -0.603 0.000 1.036 92 T CB -0.557 67.608 68.868 -1.172 0.000 0.994 92 T HN 0.396 nan 8.240 nan 0.000 0.489 93 L N 0.299 121.344 121.223 -0.296 0.000 4.232 93 L HA -0.138 4.203 4.340 0.002 0.000 0.415 93 L C -0.579 176.299 176.870 0.014 0.000 1.168 93 L CA -0.252 54.506 54.840 -0.137 0.000 0.966 93 L CB -2.481 39.507 42.059 -0.118 0.000 2.052 93 L HN 0.248 nan 8.230 nan 0.000 0.887 94 F N 1.445 121.411 119.950 0.027 0.000 2.506 94 F HA 0.483 5.011 4.527 0.002 0.000 0.351 94 F C 0.915 176.752 175.800 0.062 0.000 1.136 94 F CA -0.358 57.683 58.000 0.070 0.000 1.298 94 F CB 0.415 39.458 39.000 0.071 0.000 1.145 94 F HN -0.128 nan 8.300 nan 0.000 0.593 95 L N 3.095 124.512 121.223 0.323 0.000 2.323 95 L HA 0.633 4.974 4.340 0.002 0.000 0.265 95 L C -0.696 176.261 176.870 0.144 0.000 1.012 95 L CA -0.892 54.043 54.840 0.158 0.000 0.820 95 L CB 2.206 44.312 42.059 0.079 0.000 1.334 95 L HN 0.332 nan 8.230 nan 0.000 0.427 96 I N 1.270 121.854 120.570 0.024 0.000 2.378 96 I HA 0.433 4.604 4.170 0.002 0.000 0.291 96 I C -0.340 175.692 176.117 -0.142 0.000 0.992 96 I CA -0.416 60.886 61.300 0.004 0.000 1.154 96 I CB 1.739 39.769 38.000 0.050 0.000 1.315 96 I HN 0.573 nan 8.210 nan 0.000 0.448 97 K N 2.840 123.171 120.400 -0.114 0.000 2.395 97 K HA 0.735 5.056 4.320 0.002 0.000 0.245 97 K C 0.367 176.965 176.600 -0.003 0.000 1.017 97 K CA -0.551 55.625 56.287 -0.185 0.000 0.852 97 K CB 2.052 34.233 32.500 -0.531 0.000 1.311 97 K HN 0.779 nan 8.250 nan 0.000 0.452 98 G N -0.228 108.607 108.800 0.058 0.000 2.179 98 G HA2 -0.219 3.742 3.960 0.002 0.000 0.220 98 G HA3 -0.219 3.742 3.960 0.002 0.000 0.220 98 G C 0.880 175.880 174.900 0.167 0.000 0.990 98 G CA 0.231 45.430 45.100 0.166 0.000 0.646 98 G HN 0.792 nan 8.290 nan 0.000 0.517 99 G N 0.759 109.683 108.800 0.207 0.000 2.503 99 G HA2 0.121 4.082 3.960 0.002 0.000 0.221 99 G HA3 0.121 4.082 3.960 0.002 0.000 0.221 99 G C 1.592 176.587 174.900 0.158 0.000 1.131 99 G CA 1.652 46.923 45.100 0.285 0.000 0.756 99 G HN 1.588 nan 8.290 nan 0.000 0.572 100 G N -0.763 108.111 108.800 0.122 0.000 3.088 100 G HA2 0.402 4.363 3.960 0.002 0.000 0.212 100 G HA3 0.402 4.363 3.960 0.002 0.000 0.212 100 G C 1.208 176.170 174.900 0.104 0.000 1.173 100 G CA 0.474 45.633 45.100 0.098 0.000 0.779 100 G HN 1.425 nan 8.290 nan 0.000 0.540 101 G N -1.353 107.535 108.800 0.146 0.000 2.162 101 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 101 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 101 G C 0.685 175.654 174.900 0.115 0.000 0.976 101 G CA 0.428 45.624 45.100 0.159 0.000 0.655 101 G HN 0.581 nan 8.290 nan 0.000 0.533 102 C N 1.594 120.960 119.300 0.109 0.000 2.994 102 C HA 0.350 4.811 4.460 0.002 0.000 0.284 102 C C 2.054 177.033 174.990 -0.018 0.000 1.404 102 C CA 0.067 59.084 59.018 -0.002 0.000 1.775 102 C CB -1.329 26.416 27.740 0.007 0.000 2.458 102 C HN 0.696 nan 8.230 nan 0.000 0.593 103 H N -0.200 118.903 119.070 0.054 0.000 2.456 103 H HA -0.079 4.478 4.556 0.002 0.000 0.296 103 H C 1.501 176.884 175.328 0.092 0.000 1.079 103 H CA 1.682 57.809 56.048 0.133 0.000 1.322 103 H CB -0.862 29.015 29.762 0.191 0.000 1.388 103 H HN 0.309 nan 8.280 nan 0.000 0.538 104 T N 1.584 115.881 114.554 -0.429 0.000 2.668 104 T HA -0.114 4.237 4.350 0.002 0.000 0.262 104 T C 2.121 176.713 174.700 -0.180 0.000 1.045 104 T CA 1.319 63.243 62.100 -0.294 0.000 1.152 104 T CB -0.032 68.637 68.868 -0.331 0.000 0.864 104 T HN 0.307 nan 8.240 nan 0.000 0.419 105 Q N 0.984 120.686 119.800 -0.164 0.000 2.124 105 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 105 Q C 2.269 178.217 176.000 -0.086 0.000 0.977 105 Q CA 1.241 56.967 55.803 -0.130 0.000 0.850 105 Q CB -0.317 28.332 28.738 -0.148 0.000 0.901 105 Q HN 0.660 nan 8.270 nan 0.000 0.429 106 E N 0.825 121.006 120.200 -0.032 0.000 2.070 106 E HA -0.210 4.141 4.350 0.002 0.000 0.197 106 E C 2.013 178.628 176.600 0.024 0.000 1.004 106 E CA 1.243 57.661 56.400 0.031 0.000 0.805 106 E CB -0.068 29.700 29.700 0.112 0.000 0.744 106 E HN 0.201 nan 8.360 nan 0.000 0.451 107 K N 0.801 121.194 120.400 -0.012 0.000 2.057 107 K HA -0.138 4.183 4.320 0.002 0.000 0.206 107 K C 2.110 178.471 176.600 -0.398 0.000 1.050 107 K CA 0.979 56.987 56.287 -0.464 0.000 0.935 107 K CB -0.072 31.877 32.500 -0.918 0.000 0.715 107 K HN 0.058 nan 8.250 nan 0.000 0.439 108 I N 0.535 120.958 120.570 -0.245 0.000 2.194 108 I HA -0.316 3.856 4.170 0.002 0.000 0.246 108 I C 2.153 178.204 176.117 -0.110 0.000 1.093 108 I CA 1.140 62.343 61.300 -0.162 0.000 1.355 108 I CB -0.168 37.758 38.000 -0.123 0.000 1.046 108 I HN 0.020 nan 8.210 nan 0.000 0.413 109 V N 0.398 120.249 119.914 -0.104 0.000 2.302 109 V HA -0.228 3.893 4.120 0.002 0.000 0.243 109 V C 2.035 178.056 176.094 -0.122 0.000 1.036 109 V CA 1.886 64.139 62.300 -0.078 0.000 1.020 109 V CB -0.574 31.216 31.823 -0.055 0.000 0.657 109 V HN 0.358 nan 8.190 nan 0.000 0.453 110 D N -0.777 119.481 120.400 -0.236 0.000 2.097 110 D HA -0.155 4.486 4.640 0.002 0.000 0.197 110 D C 2.081 178.213 176.300 -0.279 0.000 0.984 110 D CA 1.357 55.025 54.000 -0.553 0.000 0.826 110 D CB -0.310 39.809 40.800 -1.134 0.000 0.973 110 D HN 0.414 nan 8.370 nan 0.000 0.460 111 Y N 1.148 121.262 120.300 -0.310 0.000 2.352 111 Y HA -0.020 4.532 4.550 0.003 0.000 0.292 111 Y C 1.984 177.831 175.900 -0.089 0.000 1.136 111 Y CA 0.523 58.530 58.100 -0.156 0.000 1.227 111 Y CB -0.315 38.044 38.460 -0.168 0.000 0.991 111 Y HN 0.038 nan 8.280 nan 0.000 0.545 112 N N -0.357 118.378 118.700 0.058 0.000 2.325 112 N HA 0.131 4.872 4.740 0.002 0.000 0.182 112 N C 0.513 176.036 175.510 0.021 0.000 1.088 112 N CA 0.379 53.447 53.050 0.030 0.000 0.879 112 N CB 0.182 38.676 38.487 0.012 0.000 0.983 112 N HN 0.067 nan 8.380 nan 0.000 0.471 113 A N 1.133 123.962 122.820 0.014 0.000 2.445 113 A HA 0.071 4.392 4.320 0.002 0.000 0.242 113 A C 1.348 178.952 177.584 0.034 0.000 1.075 113 A CA -0.247 51.803 52.037 0.022 0.000 0.777 113 A CB 0.232 19.240 19.000 0.014 0.000 1.013 113 A HN 0.177 nan 8.150 nan 0.000 0.493 114 N N 0.276 118.993 118.700 0.029 0.000 2.104 114 N HA -0.145 4.596 4.740 0.002 0.000 0.190 114 N C 0.447 175.970 175.510 0.022 0.000 1.024 114 N CA 2.078 55.143 53.050 0.024 0.000 0.853 114 N CB 0.124 38.625 38.487 0.024 0.000 1.008 114 N HN 0.791 nan 8.380 nan 0.000 0.424 115 E N -1.079 119.128 120.200 0.012 0.000 2.246 115 E HA 0.171 4.522 4.350 0.002 0.000 0.266 115 E C -1.716 174.900 176.600 0.027 0.000 0.880 115 E CA -0.704 55.694 56.400 -0.003 0.000 0.762 115 E CB 0.648 30.315 29.700 -0.055 0.000 1.180 115 E HN 0.054 nan 8.360 nan 0.000 0.416 116 F N 5.895 125.772 119.950 -0.120 0.000 2.361 116 F HA 0.427 4.955 4.527 0.002 0.000 0.364 116 F C -1.560 174.142 175.800 -0.162 0.000 1.117 116 F CA -1.055 56.869 58.000 -0.127 0.000 1.071 116 F CB 0.940 39.938 39.000 -0.003 0.000 1.188 116 F HN 0.154 nan 8.300 nan 0.000 0.464 117 V N 7.248 126.982 119.914 -0.300 0.000 2.357 117 V HA 0.376 4.497 4.120 0.002 0.000 0.284 117 V C -0.262 175.596 176.094 -0.394 0.000 1.018 117 V CA -0.895 61.152 62.300 -0.422 0.000 0.841 117 V CB 1.301 32.861 31.823 -0.438 0.000 0.991 117 V HN 0.546 nan 8.190 nan 0.000 0.437 118 V N 6.780 126.410 119.914 -0.474 0.000 2.546 118 V HA 0.412 4.533 4.120 0.002 0.000 0.284 118 V C -0.018 175.992 176.094 -0.140 0.000 1.050 118 V CA -0.350 61.763 62.300 -0.312 0.000 0.981 118 V CB 1.492 33.096 31.823 -0.365 0.000 0.990 118 V HN 0.626 nan 8.190 nan 0.000 0.474 119 L N 6.535 127.717 121.223 -0.068 0.000 2.305 119 L HA 0.806 5.147 4.340 0.002 0.000 0.284 119 L C -0.487 176.360 176.870 -0.040 0.000 1.013 119 L CA -0.639 54.181 54.840 -0.034 0.000 0.819 119 L CB 1.625 43.680 42.059 -0.007 0.000 1.227 119 L HN 0.584 nan 8.230 nan 0.000 0.417 120 V N -0.955 118.935 119.914 -0.042 0.000 3.114 120 V HA 0.574 4.695 4.120 0.002 0.000 0.308 120 V C -0.937 175.139 176.094 -0.030 0.000 1.168 120 V CA -0.935 61.339 62.300 -0.043 0.000 1.015 120 V CB 2.212 33.998 31.823 -0.062 0.000 1.050 120 V HN 0.769 nan 8.190 nan 0.000 0.433 121 D N 0.460 120.844 120.400 -0.027 0.000 2.348 121 D HA 0.161 4.802 4.640 0.002 0.000 0.249 121 D C 0.643 176.927 176.300 -0.026 0.000 1.110 121 D CA -0.093 53.894 54.000 -0.021 0.000 0.967 121 D CB 2.303 43.094 40.800 -0.014 0.000 1.139 121 D HN 0.850 nan 8.370 nan 0.000 0.466 122 E N 0.099 120.287 120.200 -0.020 0.000 2.219 122 E HA -0.240 4.111 4.350 0.002 0.000 0.198 122 E C 1.838 178.426 176.600 -0.020 0.000 0.998 122 E CA 1.439 57.827 56.400 -0.020 0.000 0.818 122 E CB -0.009 29.682 29.700 -0.015 0.000 0.741 122 E HN 0.553 nan 8.360 nan 0.000 0.477 123 S N -0.033 115.656 115.700 -0.017 0.000 2.469 123 S HA -0.079 4.392 4.470 0.002 0.000 0.238 123 S C 1.543 176.128 174.600 -0.024 0.000 0.998 123 S CA 0.560 58.752 58.200 -0.014 0.000 0.957 123 S CB -0.016 63.181 63.200 -0.006 0.000 0.764 123 S HN 0.104 nan 8.310 nan 0.000 0.514 124 K N 0.851 121.226 120.400 -0.041 0.000 2.418 124 K HA 0.318 4.639 4.320 0.002 0.000 0.195 124 K C 0.417 176.983 176.600 -0.056 0.000 1.035 124 K CA -0.029 56.219 56.287 -0.065 0.000 1.003 124 K CB -0.458 31.991 32.500 -0.086 0.000 0.793 124 K HN 0.466 nan 8.250 nan 0.000 0.494 125 L N 1.947 123.148 121.223 -0.038 0.000 2.367 125 L HA 0.098 4.440 4.340 0.002 0.000 0.275 125 L C 0.219 177.080 176.870 -0.016 0.000 1.129 125 L CA -0.556 54.266 54.840 -0.030 0.000 0.839 125 L CB 0.871 42.913 42.059 -0.029 0.000 1.133 125 L HN -0.171 nan 8.230 nan 0.000 0.453 126 V N 0.497 120.406 119.914 -0.009 0.000 3.040 126 V HA 0.440 4.561 4.120 0.002 0.000 0.312 126 V C 0.303 176.403 176.094 0.011 0.000 1.115 126 V CA -0.891 61.415 62.300 0.010 0.000 0.998 126 V CB 2.045 33.884 31.823 0.027 0.000 1.042 126 V HN 0.701 nan 8.190 nan 0.000 0.433 127 K N 0.569 120.980 120.400 0.018 0.000 2.137 127 K HA 0.160 4.481 4.320 0.002 0.000 0.202 127 K C 0.367 176.983 176.600 0.028 0.000 1.052 127 K CA 0.959 57.256 56.287 0.016 0.000 0.961 127 K CB 0.083 32.593 32.500 0.016 0.000 0.741 127 K HN 0.622 nan 8.250 nan 0.000 0.452 128 K N 1.349 121.776 120.400 0.046 0.000 2.545 128 K HA 0.197 4.518 4.320 0.002 0.000 0.252 128 K C -1.361 175.291 176.600 0.087 0.000 0.948 128 K CA -0.580 55.746 56.287 0.064 0.000 0.827 128 K CB 1.098 33.635 32.500 0.062 0.000 1.128 128 K HN -0.146 nan 8.250 nan 0.000 0.429 129 L N 4.174 125.461 121.223 0.106 0.000 2.540 129 L HA 0.236 4.578 4.340 0.002 0.000 0.276 129 L C 1.241 178.191 176.870 0.134 0.000 1.212 129 L CA 2.292 57.208 54.840 0.127 0.000 0.893 129 L CB 0.314 42.475 42.059 0.170 0.000 1.138 129 L HN 0.960 nan 8.230 nan 0.000 0.491 130 G N 2.440 111.334 108.800 0.155 0.000 2.184 130 G HA2 -0.345 3.616 3.960 0.002 0.000 0.264 130 G HA3 -0.345 3.616 3.960 0.002 0.000 0.264 130 G C 0.993 176.018 174.900 0.208 0.000 0.975 130 G CA 0.639 45.848 45.100 0.182 0.000 0.642 130 G HN 0.727 nan 8.290 nan 0.000 0.536 131 E N 0.204 120.507 120.200 0.171 0.000 2.077 131 E HA -0.052 4.300 4.350 0.002 0.000 0.193 131 E C 1.970 178.687 176.600 0.194 0.000 0.989 131 E CA 1.295 57.786 56.400 0.152 0.000 0.800 131 E CB -0.089 29.672 29.700 0.102 0.000 0.746 131 E HN 0.576 nan 8.360 nan 0.000 0.452 132 K N -1.113 119.428 120.400 0.236 0.000 2.413 132 K HA 0.161 4.482 4.320 0.002 0.000 0.204 132 K C -0.748 176.105 176.600 0.422 0.000 1.041 132 K CA -0.314 56.136 56.287 0.271 0.000 1.082 132 K CB 0.963 33.574 32.500 0.186 0.000 0.871 132 K HN -0.045 nan 8.250 nan 0.000 0.535 133 F N 2.367 122.450 119.950 0.223 0.000 2.588 133 F HA 0.345 4.873 4.527 0.002 0.000 0.314 133 F C -2.751 172.948 175.800 -0.169 0.000 1.134 133 F CA -2.290 55.749 58.000 0.064 0.000 0.961 133 F CB 1.883 40.892 39.000 0.016 0.000 1.239 133 F HN -0.172 nan 8.300 nan 0.000 0.448 134 P HA 0.335 nan 4.420 nan 0.000 0.276 134 P C -0.611 176.432 177.300 -0.428 0.000 1.244 134 P CA -0.161 62.319 63.100 -1.034 0.000 0.801 134 P CB 1.666 32.419 31.700 -1.579 0.000 1.006 135 I N 3.231 123.653 120.570 -0.246 0.000 2.352 135 I HA 0.195 4.366 4.170 0.002 0.000 0.290 135 I C -2.046 173.969 176.117 -0.170 0.000 1.036 135 I CA -2.296 58.939 61.300 -0.109 0.000 1.336 135 I CB 0.663 38.626 38.000 -0.062 0.000 1.407 135 I HN 0.134 nan 8.210 nan 0.000 0.497 136 P HA 0.186 nan 4.420 nan 0.000 0.276 136 P C -0.967 176.142 177.300 -0.319 0.000 1.230 136 P CA -0.179 62.764 63.100 -0.262 0.000 0.776 136 P CB 0.969 32.468 31.700 -0.336 0.000 0.888 137 V N 2.760 122.615 119.914 -0.099 0.000 2.482 137 V HA 0.266 4.387 4.120 0.002 0.000 0.295 137 V C 0.093 176.286 176.094 0.165 0.000 1.026 137 V CA -0.687 61.635 62.300 0.037 0.000 0.856 137 V CB 1.504 33.335 31.823 0.013 0.000 1.001 137 V HN 0.499 nan 8.190 nan 0.000 0.424 138 E N 3.940 124.320 120.200 0.299 0.000 2.289 138 E HA 0.588 4.939 4.350 0.002 0.000 0.278 138 E C -0.777 175.873 176.600 0.084 0.000 1.032 138 E CA -0.420 56.071 56.400 0.152 0.000 0.854 138 E CB 1.569 31.285 29.700 0.026 0.000 1.046 138 E HN 0.667 nan 8.360 nan 0.000 0.409 139 V N 2.464 122.417 119.914 0.067 0.000 2.709 139 V HA 0.427 4.548 4.120 0.002 0.000 0.308 139 V C -0.176 175.954 176.094 0.060 0.000 1.062 139 V CA -1.220 61.118 62.300 0.064 0.000 0.901 139 V CB 1.417 33.291 31.823 0.085 0.000 1.003 139 V HN 0.573 nan 8.190 nan 0.000 0.425 140 I N 5.000 125.599 120.570 0.048 0.000 2.741 140 I HA 0.125 4.296 4.170 0.002 0.000 0.288 140 I C -1.143 175.020 176.117 0.076 0.000 1.192 140 I CA -1.519 59.808 61.300 0.045 0.000 1.426 140 I CB 0.807 38.823 38.000 0.027 0.000 1.367 140 I HN 0.551 nan 8.210 nan 0.000 0.563 141 P HA -0.160 nan 4.420 nan 0.000 0.216 141 P C 1.654 179.052 177.300 0.163 0.000 1.150 141 P CA 1.463 64.650 63.100 0.145 0.000 0.843 141 P CB 0.178 31.940 31.700 0.105 0.000 0.787 142 S N -1.046 114.695 115.700 0.068 0.000 2.469 142 S HA -0.040 4.432 4.470 0.002 0.000 0.238 142 S C 1.749 176.313 174.600 -0.059 0.000 0.998 142 S CA 1.060 59.264 58.200 0.006 0.000 0.957 142 S CB -0.979 62.220 63.200 -0.001 0.000 0.764 142 S HN 0.121 nan 8.310 nan 0.000 0.514 143 A N 0.371 123.180 122.820 -0.018 0.000 2.390 143 A HA 0.398 4.719 4.320 0.002 0.000 0.232 143 A C 1.503 179.064 177.584 -0.039 0.000 1.233 143 A CA -0.010 52.002 52.037 -0.042 0.000 0.907 143 A CB -0.689 18.311 19.000 0.001 0.000 0.967 143 A HN 0.766 nan 8.150 nan 0.000 0.512 144 Y N -0.336 119.968 120.300 0.006 0.000 2.224 144 Y HA -0.144 4.406 4.550 0.001 0.000 0.289 144 Y C 2.136 178.039 175.900 0.006 0.000 1.146 144 Y CA 1.580 59.684 58.100 0.007 0.000 1.182 144 Y CB -0.433 38.032 38.460 0.008 0.000 0.983 144 Y HN 0.216 nan 8.280 nan 0.000 0.524 145 R N 1.546 121.772 120.500 -0.457 0.000 2.066 145 R HA -0.127 4.214 4.340 0.002 0.000 0.232 145 R C 2.240 178.493 176.300 -0.079 0.000 1.131 145 R CA 2.233 58.201 56.100 -0.221 0.000 0.955 145 R CB -0.506 29.587 30.300 -0.345 0.000 0.851 145 R HN 0.500 nan 8.270 nan 0.000 0.432 146 V N -1.657 118.197 119.914 -0.099 0.000 2.626 146 V HA -0.082 4.039 4.120 0.002 0.000 0.252 146 V C 2.148 178.236 176.094 -0.011 0.000 1.067 146 V CA 1.286 63.558 62.300 -0.046 0.000 1.081 146 V CB -0.398 31.395 31.823 -0.051 0.000 0.686 146 V HN 0.089 nan 8.190 nan 0.000 0.468 147 V N 0.453 120.371 119.914 0.007 0.000 2.379 147 V HA -0.154 3.967 4.120 0.002 0.000 0.245 147 V C 2.522 178.640 176.094 0.039 0.000 1.044 147 V CA 2.282 64.600 62.300 0.029 0.000 1.036 147 V CB -0.528 31.323 31.823 0.048 0.000 0.664 147 V HN 0.447 nan 8.190 nan 0.000 0.453 148 I N -0.024 120.582 120.570 0.061 0.000 2.194 148 I HA -0.313 3.859 4.170 0.002 0.000 0.246 148 I C 2.766 178.906 176.117 0.038 0.000 1.093 148 I CA 2.007 63.344 61.300 0.062 0.000 1.355 148 I CB -0.426 37.631 38.000 0.095 0.000 1.046 148 I HN 0.256 nan 8.210 nan 0.000 0.413 149 R N 1.198 121.713 120.500 0.025 0.000 2.073 149 R HA -0.207 4.135 4.340 0.002 0.000 0.234 149 R C 2.392 178.701 176.300 0.014 0.000 1.134 149 R CA 1.763 57.872 56.100 0.015 0.000 0.952 149 R CB -0.322 29.980 30.300 0.003 0.000 0.850 149 R HN 0.351 nan 8.270 nan 0.000 0.433 150 A N 1.235 124.062 122.820 0.012 0.000 1.883 150 A HA -0.155 4.166 4.320 0.002 0.000 0.217 150 A C 2.256 179.849 177.584 0.015 0.000 1.186 150 A CA 1.502 53.546 52.037 0.010 0.000 0.624 150 A CB -0.639 18.366 19.000 0.008 0.000 0.822 150 A HN 0.376 nan 8.150 nan 0.000 0.444 151 L N -0.407 120.827 121.223 0.019 0.000 2.141 151 L HA -0.139 4.202 4.340 0.002 0.000 0.209 151 L C 2.778 179.663 176.870 0.025 0.000 1.094 151 L CA 1.307 56.159 54.840 0.021 0.000 0.763 151 L CB -0.377 41.696 42.059 0.022 0.000 0.908 151 L HN 0.311 nan 8.230 nan 0.000 0.437 152 S N -0.361 115.355 115.700 0.026 0.000 2.383 152 S HA -0.172 4.299 4.470 0.002 0.000 0.227 152 S C 1.813 176.426 174.600 0.022 0.000 1.026 152 S CA 1.128 59.344 58.200 0.027 0.000 0.981 152 S CB -0.166 63.050 63.200 0.027 0.000 0.818 152 S HN 0.461 nan 8.310 nan 0.000 0.472 153 E N 0.864 121.074 120.200 0.017 0.000 2.153 153 E HA -0.027 4.324 4.350 0.002 0.000 0.194 153 E C 1.576 178.185 176.600 0.015 0.000 0.988 153 E CA 0.879 57.287 56.400 0.014 0.000 0.811 153 E CB -0.197 29.509 29.700 0.010 0.000 0.746 153 E HN 0.503 nan 8.360 nan 0.000 0.466 154 M N -0.738 118.872 119.600 0.017 0.000 2.618 154 M HA 0.086 4.567 4.480 0.002 0.000 0.240 154 M C 0.982 177.297 176.300 0.023 0.000 1.123 154 M CA 0.652 55.963 55.300 0.018 0.000 1.060 154 M CB 0.688 33.298 32.600 0.016 0.000 1.535 154 M HN 0.280 nan 8.290 nan 0.000 0.507 155 G N 0.334 109.150 108.800 0.026 0.000 2.141 155 G HA2 -0.162 3.800 3.960 0.002 0.000 0.231 155 G HA3 -0.162 3.800 3.960 0.002 0.000 0.231 155 G C 0.172 175.097 174.900 0.042 0.000 0.984 155 G CA -0.268 44.851 45.100 0.031 0.000 0.660 155 G HN 0.621 nan 8.290 nan 0.000 0.525 156 G N -0.492 108.335 108.800 0.045 0.000 2.425 156 G HA2 0.594 4.555 3.960 0.002 0.000 0.302 156 G HA3 0.594 4.555 3.960 0.002 0.000 0.302 156 G C -0.344 174.597 174.900 0.068 0.000 1.159 156 G CA -0.497 44.640 45.100 0.062 0.000 0.865 156 G HN 0.327 nan 8.290 nan 0.000 0.515 157 E N 0.272 120.535 120.200 0.105 0.000 2.073 157 E HA 0.482 4.834 4.350 0.002 0.000 0.269 157 E C -0.216 176.455 176.600 0.118 0.000 0.917 157 E CA -0.389 56.076 56.400 0.109 0.000 0.757 157 E CB 1.606 31.379 29.700 0.122 0.000 1.111 157 E HN 0.531 nan 8.360 nan 0.000 0.410 158 A N 2.938 125.800 122.820 0.071 0.000 2.330 158 A HA 0.648 4.969 4.320 0.002 0.000 0.327 158 A C -0.627 176.980 177.584 0.038 0.000 1.155 158 A CA -0.594 51.467 52.037 0.041 0.000 0.803 158 A CB 1.097 20.118 19.000 0.035 0.000 1.208 158 A HN 0.391 nan 8.150 nan 0.000 0.477 159 V N 3.733 123.654 119.914 0.013 0.000 2.686 159 V HA 0.313 4.435 4.120 0.002 0.000 0.306 159 V C -0.217 175.863 176.094 -0.025 0.000 1.065 159 V CA -0.350 61.953 62.300 0.004 0.000 0.894 159 V CB 1.775 33.605 31.823 0.012 0.000 1.004 159 V HN 0.833 nan 8.190 nan 0.000 0.424 160 I N 3.947 124.493 120.570 -0.040 0.000 2.556 160 I HA 0.240 4.411 4.170 0.002 0.000 0.284 160 I C 0.892 176.969 176.117 -0.068 0.000 1.114 160 I CA 0.153 61.405 61.300 -0.079 0.000 1.418 160 I CB 0.318 38.215 38.000 -0.172 0.000 1.394 160 I HN 0.537 nan 8.210 nan 0.000 0.552 161 R N 6.947 127.412 120.500 -0.059 0.000 2.267 161 R HA 0.445 4.786 4.340 0.002 0.000 0.319 161 R C -1.063 175.210 176.300 -0.045 0.000 1.067 161 R CA -0.366 55.707 56.100 -0.045 0.000 0.936 161 R CB 0.425 30.706 30.300 -0.031 0.000 1.006 161 R HN 0.579 nan 8.270 nan 0.000 0.452 162 L N 2.820 124.020 121.223 -0.038 0.000 2.334 162 L HA 0.626 4.967 4.340 0.002 0.000 0.272 162 L C 0.776 177.636 176.870 -0.017 0.000 1.020 162 L CA -0.941 53.879 54.840 -0.034 0.000 0.812 162 L CB 1.958 43.996 42.059 -0.034 0.000 1.264 162 L HN 0.726 nan 8.230 nan 0.000 0.439 163 G N -0.488 108.304 108.800 -0.013 0.000 2.568 163 G HA2 0.480 4.442 3.960 0.002 0.000 0.313 163 G HA3 0.480 4.442 3.960 0.002 0.000 0.313 163 G C -0.644 174.255 174.900 -0.002 0.000 1.227 163 G CA -0.302 44.796 45.100 -0.003 0.000 0.979 163 G HN 0.763 nan 8.290 nan 0.000 0.486 164 D N -1.694 118.708 120.400 0.003 0.000 2.454 164 D HA 0.050 4.691 4.640 0.002 0.000 0.219 164 D C 1.791 178.093 176.300 0.004 0.000 1.081 164 D CA -0.088 53.914 54.000 0.003 0.000 0.867 164 D CB 0.441 41.244 40.800 0.006 0.000 1.054 164 D HN 0.192 nan 8.370 nan 0.000 0.500 165 R N 0.264 120.768 120.500 0.006 0.000 2.276 165 R HA 0.215 4.556 4.340 0.002 0.000 0.196 165 R C 0.407 176.709 176.300 0.004 0.000 0.961 165 R CA 0.241 56.345 56.100 0.006 0.000 1.024 165 R CB 0.264 30.569 30.300 0.009 0.000 0.940 165 R HN 0.211 nan 8.270 nan 0.000 0.480 166 K N 1.025 121.427 120.400 0.003 0.000 2.468 166 K HA 0.241 4.562 4.320 0.002 0.000 0.252 166 K C -0.607 175.992 176.600 -0.002 0.000 0.932 166 K CA -0.701 55.587 56.287 0.001 0.000 0.794 166 K CB 1.804 34.306 32.500 0.003 0.000 1.241 166 K HN -0.246 nan 8.250 nan 0.000 0.428 167 R N 1.625 122.123 120.500 -0.003 0.000 2.590 167 R HA 0.254 4.595 4.340 0.002 0.000 0.274 167 R C 0.612 176.906 176.300 -0.010 0.000 1.061 167 R CA 1.113 57.209 56.100 -0.006 0.000 1.081 167 R CB 0.312 30.610 30.300 -0.004 0.000 0.984 167 R HN 0.997 nan 8.270 nan 0.000 0.448 168 G N 3.593 112.383 108.800 -0.017 0.000 2.587 168 G HA2 -0.204 3.757 3.960 0.002 0.000 0.212 168 G HA3 -0.204 3.757 3.960 0.002 0.000 0.212 168 G C -2.708 172.169 174.900 -0.038 0.000 1.327 168 G CA -1.111 43.971 45.100 -0.030 0.000 0.898 168 G HN 0.430 nan 8.290 nan 0.000 0.551 169 P HA 0.363 nan 4.420 nan 0.000 0.266 169 P C 0.478 177.759 177.300 -0.032 0.000 1.195 169 P CA -0.342 62.718 63.100 -0.066 0.000 0.768 169 P CB 0.673 32.312 31.700 -0.100 0.000 0.838 170 V N 4.950 124.851 119.914 -0.022 0.000 2.585 170 V HA 0.010 4.131 4.120 0.002 0.000 0.296 170 V C 0.683 176.781 176.094 0.008 0.000 1.035 170 V CA 0.490 62.790 62.300 0.000 0.000 1.084 170 V CB -0.179 31.650 31.823 0.009 0.000 0.953 170 V HN 0.345 nan 8.190 nan 0.000 0.483 171 I N 4.388 124.970 120.570 0.020 0.000 2.377 171 I HA 0.321 4.492 4.170 0.002 0.000 0.293 171 I C 0.743 176.887 176.117 0.044 0.000 0.987 171 I CA -0.200 61.117 61.300 0.029 0.000 1.185 171 I CB 1.643 39.661 38.000 0.030 0.000 1.341 171 I HN 0.782 nan 8.210 nan 0.000 0.455 172 T N 0.712 115.288 114.554 0.036 0.000 2.726 172 T HA 0.113 4.464 4.350 0.002 0.000 0.294 172 T C 0.861 175.596 174.700 0.059 0.000 1.013 172 T CA -0.368 61.750 62.100 0.029 0.000 0.996 172 T CB 0.914 69.771 68.868 -0.018 0.000 1.016 172 T HN 0.471 nan 8.240 nan 0.000 0.529 173 D N 0.484 120.910 120.400 0.043 0.000 2.265 173 D HA -0.083 4.558 4.640 0.002 0.000 0.208 173 D C 1.431 177.755 176.300 0.040 0.000 0.977 173 D CA 0.938 54.980 54.000 0.071 0.000 0.871 173 D CB -0.183 40.479 40.800 -0.229 0.000 0.925 173 D HN 0.561 nan 8.370 nan 0.000 0.485 174 N N -0.337 118.354 118.700 -0.015 0.000 2.336 174 N HA 0.093 4.835 4.740 0.002 0.000 0.189 174 N C 1.234 176.756 175.510 0.020 0.000 1.113 174 N CA 0.708 53.751 53.050 -0.012 0.000 0.858 174 N CB 1.170 39.623 38.487 -0.056 0.000 0.970 174 N HN 0.170 nan 8.380 nan 0.000 0.471 175 G N 0.978 109.803 108.800 0.041 0.000 2.136 175 G HA2 -0.235 3.726 3.960 0.002 0.000 0.242 175 G HA3 -0.235 3.726 3.960 0.002 0.000 0.242 175 G C -0.075 174.843 174.900 0.029 0.000 0.989 175 G CA -0.203 44.921 45.100 0.041 0.000 0.682 175 G HN 0.298 nan 8.290 nan 0.000 0.522 176 N N -0.646 118.066 118.700 0.021 0.000 2.518 176 N HA 0.743 5.484 4.740 0.002 0.000 0.284 176 N C 0.625 176.151 175.510 0.027 0.000 1.230 176 N CA -0.504 52.560 53.050 0.024 0.000 0.941 176 N CB 0.761 39.256 38.487 0.013 0.000 1.219 176 N HN 0.246 nan 8.380 nan 0.000 0.560 177 M N 0.459 120.080 119.600 0.035 0.000 2.369 177 M HA 0.495 4.976 4.480 0.002 0.000 0.291 177 M C -0.310 176.013 176.300 0.038 0.000 1.178 177 M CA -0.364 54.950 55.300 0.024 0.000 0.996 177 M CB 1.005 33.609 32.600 0.007 0.000 1.472 177 M HN 0.275 nan 8.290 nan 0.000 0.496 178 I N 1.182 121.767 120.570 0.026 0.000 2.466 178 I HA 0.421 4.592 4.170 0.002 0.000 0.289 178 I C -1.156 174.966 176.117 0.008 0.000 1.026 178 I CA -0.309 61.018 61.300 0.046 0.000 1.078 178 I CB 1.702 39.738 38.000 0.060 0.000 1.249 178 I HN 0.498 nan 8.210 nan 0.000 0.429 179 I N 5.124 125.701 120.570 0.013 0.000 2.404 179 I HA 0.312 4.483 4.170 0.002 0.000 0.293 179 I C -0.735 175.350 176.117 -0.052 0.000 0.992 179 I CA -0.518 60.775 61.300 -0.012 0.000 1.149 179 I CB 1.448 39.458 38.000 0.017 0.000 1.315 179 I HN 0.458 nan 8.210 nan 0.000 0.446 180 D N 6.004 126.347 120.400 -0.095 0.000 2.217 180 D HA 0.378 5.019 4.640 0.002 0.000 0.243 180 D C -0.947 175.236 176.300 -0.194 0.000 1.054 180 D CA -0.117 53.770 54.000 -0.188 0.000 0.838 180 D CB 3.018 43.662 40.800 -0.260 0.000 1.162 180 D HN 0.122 nan 8.370 nan 0.000 0.472 181 V N 3.882 123.660 119.914 -0.228 0.000 2.525 181 V HA 0.356 4.477 4.120 0.002 0.000 0.299 181 V C -1.258 174.720 176.094 -0.193 0.000 1.034 181 V CA -0.692 61.526 62.300 -0.137 0.000 0.863 181 V CB 1.085 32.882 31.823 -0.044 0.000 0.999 181 V HN 0.306 nan 8.190 nan 0.000 0.423 182 F N 7.464 127.393 119.950 -0.035 0.000 2.467 182 F HA 0.603 5.131 4.527 0.002 0.000 0.362 182 F C 0.589 176.388 175.800 -0.001 0.000 1.090 182 F CA 0.275 58.262 58.000 -0.021 0.000 1.202 182 F CB 1.029 40.013 39.000 -0.026 0.000 1.113 182 F HN 0.290 nan 8.300 nan 0.000 0.541 183 M N 2.640 122.349 119.600 0.182 0.000 2.550 183 M HA 0.255 4.736 4.480 0.002 0.000 0.292 183 M C -0.777 175.593 176.300 0.117 0.000 1.221 183 M CA -1.073 54.297 55.300 0.118 0.000 0.873 183 M CB 2.203 34.844 32.600 0.069 0.000 1.727 183 M HN 0.309 nan 8.290 nan 0.000 0.459 184 N N 2.886 121.638 118.700 0.087 0.000 2.439 184 N HA 0.320 5.062 4.740 0.002 0.000 0.243 184 N C -1.392 174.158 175.510 0.067 0.000 1.088 184 N CA -0.046 53.049 53.050 0.075 0.000 0.940 184 N CB 0.062 38.582 38.487 0.057 0.000 1.180 184 N HN 0.581 nan 8.380 nan 0.000 0.505 185 I N 3.106 123.721 120.570 0.076 0.000 2.308 185 I HA 0.049 4.220 4.170 0.002 0.000 0.293 185 I C 1.014 177.174 176.117 0.071 0.000 1.078 185 I CA -0.370 60.972 61.300 0.069 0.000 1.292 185 I CB 0.687 38.736 38.000 0.081 0.000 1.423 185 I HN 0.403 nan 8.210 nan 0.000 0.493 186 D N 3.563 123.997 120.400 0.057 0.000 2.106 186 D HA -0.084 4.557 4.640 0.002 0.000 0.203 186 D C 0.513 176.855 176.300 0.070 0.000 0.977 186 D CA 1.612 55.647 54.000 0.058 0.000 0.844 186 D CB 0.338 41.164 40.800 0.043 0.000 1.002 186 D HN 0.484 nan 8.370 nan 0.000 0.461 187 D N -0.504 119.926 120.400 0.050 0.000 2.375 187 D HA 0.344 4.986 4.640 0.002 0.000 0.259 187 D C 0.564 176.855 176.300 -0.015 0.000 1.235 187 D CA -0.407 53.618 54.000 0.042 0.000 0.924 187 D CB 1.228 42.045 40.800 0.028 0.000 1.143 187 D HN -0.068 nan 8.370 nan 0.000 0.529 188 A N 4.080 126.868 122.820 -0.054 0.000 1.908 188 A HA -0.150 4.171 4.320 0.002 0.000 0.218 188 A C 2.184 179.600 177.584 -0.280 0.000 1.181 188 A CA 1.022 52.938 52.037 -0.201 0.000 0.627 188 A CB -0.420 18.354 19.000 -0.377 0.000 0.818 188 A HN 0.697 nan 8.150 nan 0.000 0.445 189 I N -0.872 119.494 120.570 -0.341 0.000 2.179 189 I HA -0.247 3.924 4.170 0.002 0.000 0.242 189 I C 2.598 178.646 176.117 -0.114 0.000 1.088 189 I CA 1.912 63.066 61.300 -0.243 0.000 1.357 189 I CB -0.263 37.635 38.000 -0.169 0.000 1.051 189 I HN 0.417 nan 8.210 nan 0.000 0.409 190 E N 1.102 121.258 120.200 -0.073 0.000 2.107 190 E HA -0.216 4.136 4.350 0.002 0.000 0.191 190 E C 1.968 178.547 176.600 -0.035 0.000 0.982 190 E CA 1.034 57.411 56.400 -0.039 0.000 0.809 190 E CB -0.216 29.473 29.700 -0.018 0.000 0.756 190 E HN 0.282 nan 8.360 nan 0.000 0.459 191 L N 1.258 122.457 121.223 -0.039 0.000 2.017 191 L HA -0.110 4.231 4.340 0.002 0.000 0.208 191 L C 2.241 179.093 176.870 -0.031 0.000 1.073 191 L CA 2.262 57.086 54.840 -0.025 0.000 0.745 191 L CB -0.768 41.281 42.059 -0.017 0.000 0.894 191 L HN 0.298 nan 8.230 nan 0.000 0.432 192 E N -0.368 119.802 120.200 -0.050 0.000 2.070 192 E HA -0.342 4.009 4.350 0.002 0.000 0.197 192 E C 2.282 178.861 176.600 -0.035 0.000 1.004 192 E CA 1.903 58.277 56.400 -0.044 0.000 0.805 192 E CB -0.165 29.500 29.700 -0.059 0.000 0.744 192 E HN 0.534 nan 8.360 nan 0.000 0.451 193 K N 0.298 120.677 120.400 -0.034 0.000 2.026 193 K HA -0.187 4.135 4.320 0.002 0.000 0.208 193 K C 2.046 178.635 176.600 -0.018 0.000 1.048 193 K CA 1.713 57.986 56.287 -0.025 0.000 0.929 193 K CB 0.005 32.491 32.500 -0.024 0.000 0.713 193 K HN 0.164 nan 8.250 nan 0.000 0.439 194 E N 0.472 120.662 120.200 -0.016 0.000 2.077 194 E HA -0.187 4.164 4.350 0.002 0.000 0.193 194 E C 2.114 178.709 176.600 -0.008 0.000 0.989 194 E CA 1.346 57.740 56.400 -0.010 0.000 0.800 194 E CB -0.125 29.571 29.700 -0.007 0.000 0.746 194 E HN 0.373 nan 8.360 nan 0.000 0.452 195 I N 1.743 122.308 120.570 -0.009 0.000 2.226 195 I HA -0.261 3.910 4.170 0.002 0.000 0.245 195 I C 1.925 178.039 176.117 -0.005 0.000 1.100 195 I CA 0.798 62.095 61.300 -0.005 0.000 1.374 195 I CB -0.297 37.699 38.000 -0.006 0.000 1.057 195 I HN 0.055 nan 8.210 nan 0.000 0.413 196 N N 0.849 119.542 118.700 -0.012 0.000 2.443 196 N HA -0.174 4.567 4.740 0.002 0.000 0.184 196 N C 1.365 176.868 175.510 -0.012 0.000 1.037 196 N CA 1.017 54.059 53.050 -0.014 0.000 0.896 196 N CB -0.522 37.950 38.487 -0.026 0.000 0.959 196 N HN 0.304 nan 8.380 nan 0.000 0.442 197 N N 0.257 118.952 118.700 -0.010 0.000 2.336 197 N HA 0.170 4.912 4.740 0.002 0.000 0.189 197 N C -0.385 175.122 175.510 -0.005 0.000 1.113 197 N CA -0.076 52.969 53.050 -0.008 0.000 0.858 197 N CB 0.226 38.708 38.487 -0.008 0.000 0.970 197 N HN 0.157 nan 8.380 nan 0.000 0.471 198 I N 2.061 122.630 120.570 -0.002 0.000 2.452 198 I HA 0.141 4.312 4.170 0.002 0.000 0.287 198 I C -1.974 174.143 176.117 0.000 0.000 1.079 198 I CA -1.793 59.507 61.300 0.000 0.000 1.387 198 I CB 0.738 38.741 38.000 0.005 0.000 1.404 198 I HN -0.079 nan 8.210 nan 0.000 0.522 199 P HA 0.059 nan 4.420 nan 0.000 0.263 199 P C 0.805 178.105 177.300 0.000 0.000 1.195 199 P CA 0.600 63.698 63.100 -0.003 0.000 0.762 199 P CB 0.667 32.363 31.700 -0.007 0.000 0.799 200 G N 1.503 110.304 108.800 0.003 0.000 2.232 200 G HA2 -0.202 3.759 3.960 0.002 0.000 0.226 200 G HA3 -0.202 3.759 3.960 0.002 0.000 0.226 200 G C 0.014 174.925 174.900 0.019 0.000 0.996 200 G CA -0.283 44.823 45.100 0.010 0.000 0.626 200 G HN 0.524 nan 8.290 nan 0.000 0.509 201 V N 1.895 121.818 119.914 0.016 0.000 2.488 201 V HA 0.363 4.484 4.120 0.002 0.000 0.277 201 V C 1.736 177.836 176.094 0.010 0.000 1.046 201 V CA 0.288 62.600 62.300 0.021 0.000 0.986 201 V CB 1.491 33.325 31.823 0.018 0.000 0.989 201 V HN 0.160 nan 8.190 nan 0.000 0.475 202 V N 3.372 123.294 119.914 0.012 0.000 2.379 202 V HA 0.132 4.254 4.120 0.002 0.000 0.243 202 V C 0.610 176.692 176.094 -0.019 0.000 1.035 202 V CA 1.229 63.523 62.300 -0.011 0.000 1.035 202 V CB 0.059 31.868 31.823 -0.023 0.000 0.673 202 V HN 0.945 nan 8.190 nan 0.000 0.457 203 E N -0.359 119.853 120.200 0.019 0.000 2.396 203 E HA 0.354 4.706 4.350 0.002 0.000 0.280 203 E C -1.322 175.381 176.600 0.171 0.000 1.065 203 E CA -0.645 55.774 56.400 0.032 0.000 0.831 203 E CB 1.345 31.022 29.700 -0.038 0.000 1.272 203 E HN 0.459 nan 8.360 nan 0.000 0.443 204 N N -0.551 118.221 118.700 0.120 0.000 2.469 204 N HA 0.604 5.345 4.740 0.002 0.000 0.286 204 N C 0.400 175.934 175.510 0.040 0.000 1.275 204 N CA -0.529 52.554 53.050 0.055 0.000 0.790 204 N CB 1.611 40.093 38.487 -0.009 0.000 1.446 204 N HN 0.410 nan 8.380 nan 0.000 0.501 205 G N -0.604 108.114 108.800 -0.137 0.000 2.985 205 G HA2 0.171 4.132 3.960 0.002 0.000 0.209 205 G HA3 0.171 4.132 3.960 0.002 0.000 0.209 205 G C 0.104 175.164 174.900 0.267 0.000 1.165 205 G CA -0.241 44.887 45.100 0.046 0.000 0.776 205 G HN 0.537 nan 8.290 nan 0.000 0.541 206 I N 1.087 121.755 120.570 0.164 0.000 2.533 206 I HA 0.230 4.401 4.170 0.002 0.000 0.284 206 I C -0.586 175.719 176.117 0.312 0.000 1.109 206 I CA 0.046 61.463 61.300 0.196 0.000 1.412 206 I CB 0.622 38.654 38.000 0.054 0.000 1.396 206 I HN -0.085 nan 8.210 nan 0.000 0.543 207 F N 3.775 123.795 119.950 0.117 0.000 2.467 207 F HA 0.249 4.777 4.527 0.002 0.000 0.336 207 F C 0.965 176.908 175.800 0.238 0.000 1.123 207 F CA -0.598 57.571 58.000 0.280 0.000 0.964 207 F CB 1.936 41.153 39.000 0.362 0.000 1.136 207 F HN 0.481 nan 8.300 nan 0.000 0.447 208 T N -1.207 113.529 114.554 0.303 0.000 3.145 208 T HA 0.320 4.671 4.350 0.002 0.000 0.281 208 T C -0.088 174.691 174.700 0.131 0.000 1.003 208 T CA -0.393 61.759 62.100 0.086 0.000 0.901 208 T CB -0.176 68.492 68.868 -0.332 0.000 1.112 208 T HN 0.385 nan 8.240 nan 0.000 0.535 209 K N 1.024 121.453 120.400 0.049 0.000 2.463 209 K HA 0.756 5.078 4.320 0.002 0.000 0.255 209 K C -1.751 174.989 176.600 0.234 0.000 0.942 209 K CA -0.829 55.410 56.287 -0.080 0.000 0.814 209 K CB 2.967 35.080 32.500 -0.645 0.000 1.122 209 K HN 0.091 nan 8.250 nan 0.000 0.425 210 V N 2.177 122.179 119.914 0.147 0.000 3.077 210 V HA 0.154 4.276 4.120 0.002 0.000 0.299 210 V C -0.742 175.329 176.094 -0.039 0.000 1.276 210 V CA -0.461 61.860 62.300 0.035 0.000 0.993 210 V CB 2.227 33.956 31.823 -0.158 0.000 1.076 210 V HN 0.840 nan 8.190 nan 0.000 0.434 211 D N 2.797 123.137 120.400 -0.100 0.000 2.269 211 D HA 0.139 4.780 4.640 0.002 0.000 0.220 211 D C 0.145 176.373 176.300 -0.120 0.000 0.962 211 D CA 0.896 54.847 54.000 -0.081 0.000 0.884 211 D CB 0.546 41.314 40.800 -0.053 0.000 1.023 211 D HN 0.702 nan 8.370 nan 0.000 0.484 212 K N -0.529 119.757 120.400 -0.190 0.000 2.575 212 K HA 0.492 4.813 4.320 0.002 0.000 0.279 212 K C -1.597 174.875 176.600 -0.213 0.000 0.969 212 K CA -0.796 55.394 56.287 -0.162 0.000 0.868 212 K CB 2.152 34.587 32.500 -0.109 0.000 1.457 212 K HN -0.273 nan 8.250 nan 0.000 0.426 213 V N 2.256 122.075 119.914 -0.158 0.000 2.409 213 V HA 0.330 4.451 4.120 0.002 0.000 0.291 213 V C -0.920 175.118 176.094 -0.093 0.000 1.020 213 V CA -0.931 61.279 62.300 -0.151 0.000 0.848 213 V CB 1.150 32.892 31.823 -0.134 0.000 0.990 213 V HN 0.563 nan 8.190 nan 0.000 0.430 214 L N 5.933 127.112 121.223 -0.074 0.000 2.276 214 L HA 0.542 4.883 4.340 0.002 0.000 0.286 214 L C -0.072 176.777 176.870 -0.036 0.000 1.061 214 L CA 0.125 54.943 54.840 -0.036 0.000 0.807 214 L CB 1.604 43.662 42.059 -0.001 0.000 1.177 214 L HN 0.440 nan 8.230 nan 0.000 0.429 215 V N 2.517 122.413 119.914 -0.030 0.000 2.407 215 V HA 0.598 4.719 4.120 0.002 0.000 0.291 215 V C 0.572 176.655 176.094 -0.018 0.000 1.018 215 V CA -0.889 61.394 62.300 -0.029 0.000 0.842 215 V CB 1.476 33.279 31.823 -0.034 0.000 0.996 215 V HN 0.841 nan 8.190 nan 0.000 0.426 216 G N 3.009 111.800 108.800 -0.015 0.000 2.349 216 G HA2 0.541 4.502 3.960 0.002 0.000 0.281 216 G HA3 0.541 4.502 3.960 0.002 0.000 0.281 216 G C 0.134 175.027 174.900 -0.011 0.000 1.182 216 G CA 0.223 45.318 45.100 -0.010 0.000 0.899 216 G HN 0.830 nan 8.290 nan 0.000 0.455 217 T N -0.279 114.270 114.554 -0.009 0.000 2.916 217 T HA 0.419 4.771 4.350 0.002 0.000 0.292 217 T C 1.081 175.777 174.700 -0.007 0.000 1.064 217 T CA -0.939 61.156 62.100 -0.009 0.000 1.011 217 T CB 2.046 70.908 68.868 -0.011 0.000 1.152 217 T HN 0.181 nan 8.240 nan 0.000 0.510 218 K N 0.709 121.105 120.400 -0.006 0.000 2.211 218 K HA -0.028 4.293 4.320 0.002 0.000 0.204 218 K C 1.504 178.101 176.600 -0.005 0.000 1.047 218 K CA 1.260 57.544 56.287 -0.005 0.000 0.935 218 K CB -0.152 32.346 32.500 -0.004 0.000 0.728 218 K HN 0.622 nan 8.250 nan 0.000 0.452 219 K N 0.068 120.465 120.400 -0.006 0.000 2.404 219 K HA 0.108 4.429 4.320 0.002 0.000 0.194 219 K C 0.583 177.180 176.600 -0.006 0.000 1.023 219 K CA 0.276 56.559 56.287 -0.006 0.000 1.094 219 K CB 0.658 33.154 32.500 -0.006 0.000 0.841 219 K HN 0.249 nan 8.250 nan 0.000 0.523 220 G N 0.227 109.023 108.800 -0.006 0.000 2.343 220 G HA2 -0.131 3.830 3.960 0.002 0.000 0.465 220 G HA3 -0.131 3.830 3.960 0.002 0.000 0.465 220 G C -1.344 173.553 174.900 -0.006 0.000 1.282 220 G CA -1.109 43.988 45.100 -0.005 0.000 0.996 220 G HN -0.119 nan 8.290 nan 0.000 0.521 221 V N 1.660 121.572 119.914 -0.004 0.000 2.408 221 V HA 0.469 4.590 4.120 0.002 0.000 0.267 221 V C 0.792 176.882 176.094 -0.007 0.000 1.047 221 V CA 0.213 62.511 62.300 -0.004 0.000 0.937 221 V CB 0.792 32.617 31.823 0.002 0.000 0.999 221 V HN 0.903 nan 8.190 nan 0.000 0.472 222 K N 2.734 123.127 120.400 -0.012 0.000 2.118 222 K HA 0.715 5.037 4.320 0.002 0.000 0.254 222 K C -0.597 175.990 176.600 -0.022 0.000 0.961 222 K CA -0.603 55.674 56.287 -0.016 0.000 0.876 222 K CB 1.557 34.045 32.500 -0.020 0.000 1.077 222 K HN 0.433 nan 8.250 nan 0.000 0.440 223 T N 2.917 117.457 114.554 -0.024 0.000 2.786 223 T HA 0.352 4.704 4.350 0.002 0.000 0.283 223 T C -0.422 174.253 174.700 -0.041 0.000 0.992 223 T CA -0.774 61.307 62.100 -0.031 0.000 0.954 223 T CB 0.382 69.236 68.868 -0.023 0.000 0.934 223 T HN 0.387 nan 8.240 nan 0.000 0.440 224 L N 4.652 125.841 121.223 -0.055 0.000 2.317 224 L HA 0.673 5.014 4.340 0.002 0.000 0.281 224 L C 0.244 177.070 176.870 -0.073 0.000 1.024 224 L CA -0.935 53.868 54.840 -0.062 0.000 0.810 224 L CB 1.054 43.071 42.059 -0.070 0.000 1.240 224 L HN 0.538 nan 8.230 nan 0.000 0.427 225 K N 2.293 122.653 120.400 -0.066 0.000 2.512 225 K HA 0.668 4.989 4.320 0.002 0.000 0.263 225 K C -1.270 175.289 176.600 -0.068 0.000 0.966 225 K CA -1.143 55.102 56.287 -0.069 0.000 0.851 225 K CB 2.230 34.696 32.500 -0.058 0.000 1.395 225 K HN 0.263 nan 8.250 nan 0.000 0.440 226 K N 0.000 120.359 120.400 -0.069 0.000 2.780 226 K HA 0.000 4.321 4.320 0.002 0.000 0.191 226 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 226 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543