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 1lbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.776 32.600 0.294 0.000 1.302 2 D N 1.059 121.483 120.400 0.040 0.000 2.374 2 D HA 0.322 4.965 4.640 0.006 0.000 0.239 2 D C 0.369 176.758 176.300 0.149 0.000 0.991 2 D CA -0.339 53.669 54.000 0.014 0.000 0.960 2 D CB 1.228 42.026 40.800 -0.004 0.000 1.284 2 D HN 0.736 nan 8.370 nan 0.000 0.512 3 E N -0.516 119.813 120.200 0.214 0.000 2.208 3 E HA -0.277 4.076 4.350 0.006 0.000 0.202 3 E C 1.725 178.231 176.600 -0.156 0.000 1.014 3 E CA 1.368 57.880 56.400 0.187 0.000 0.819 3 E CB 0.169 30.024 29.700 0.258 0.000 0.735 3 E HN 0.370 nan 8.360 nan 0.000 0.469 4 R N -0.019 120.414 120.500 -0.112 0.000 2.100 4 R HA -0.066 4.278 4.340 0.006 0.000 0.220 4 R C 1.872 178.012 176.300 -0.268 0.000 1.091 4 R CA 1.161 57.153 56.100 -0.180 0.000 0.986 4 R CB 0.060 30.307 30.300 -0.089 0.000 0.888 4 R HN 0.268 nan 8.270 nan 0.000 0.444 5 D N 1.107 121.383 120.400 -0.207 0.000 2.088 5 D HA -0.209 4.435 4.640 0.006 0.000 0.191 5 D C 1.834 177.892 176.300 -0.404 0.000 0.992 5 D CA 1.570 55.442 54.000 -0.213 0.000 0.831 5 D CB -0.367 40.377 40.800 -0.094 0.000 0.973 5 D HN 0.187 nan 8.370 nan 0.000 0.447 6 A N 1.218 123.664 122.820 -0.624 0.000 1.971 6 A HA -0.228 4.096 4.320 0.006 0.000 0.222 6 A C 2.247 179.016 177.584 -1.360 0.000 1.182 6 A CA 1.792 53.061 52.037 -1.279 0.000 0.649 6 A CB -0.846 16.981 19.000 -1.955 0.000 0.818 6 A HN 0.285 nan 8.150 nan 0.000 0.458 7 L N -0.370 120.046 121.223 -1.345 0.000 2.156 7 L HA -0.033 4.311 4.340 0.006 0.000 0.208 7 L C 2.358 178.944 176.870 -0.473 0.000 1.095 7 L CA 2.362 56.644 54.840 -0.930 0.000 0.770 7 L CB -0.528 41.141 42.059 -0.649 0.000 0.914 7 L HN 0.506 nan 8.230 nan 0.000 0.439 8 R N 0.118 120.375 120.500 -0.405 0.000 2.055 8 R HA -0.100 4.244 4.340 0.006 0.000 0.228 8 R C 2.207 178.356 176.300 -0.253 0.000 1.143 8 R CA 1.977 57.919 56.100 -0.262 0.000 0.945 8 R CB -0.466 29.715 30.300 -0.197 0.000 0.841 8 R HN 0.421 nan 8.270 nan 0.000 0.429 9 I N 1.295 121.718 120.570 -0.245 0.000 2.087 9 I HA -0.331 3.843 4.170 0.006 0.000 0.240 9 I C 2.369 178.360 176.117 -0.210 0.000 1.054 9 I CA 1.847 63.048 61.300 -0.165 0.000 1.311 9 I CB -1.069 36.894 38.000 -0.061 0.000 1.024 9 I HN 0.274 nan 8.210 nan 0.000 0.402 10 S N 0.434 115.942 115.700 -0.319 0.000 2.372 10 S HA -0.264 4.210 4.470 0.006 0.000 0.227 10 S C 2.098 176.285 174.600 -0.689 0.000 1.044 10 S CA 1.849 59.711 58.200 -0.564 0.000 1.050 10 S CB -0.402 62.233 63.200 -0.942 0.000 0.901 10 S HN 0.336 nan 8.310 nan 0.000 0.447 11 R N 0.944 121.116 120.500 -0.547 0.000 2.083 11 R HA -0.056 4.287 4.340 0.006 0.000 0.237 11 R C 2.364 178.517 176.300 -0.244 0.000 1.137 11 R CA 1.551 57.469 56.100 -0.303 0.000 0.951 11 R CB -0.417 29.788 30.300 -0.158 0.000 0.851 11 R HN 0.504 nan 8.270 nan 0.000 0.434 12 E N 0.191 120.270 120.200 -0.201 0.000 2.055 12 E HA -0.273 4.080 4.350 0.006 0.000 0.209 12 E C 1.887 178.405 176.600 -0.137 0.000 1.036 12 E CA 2.040 58.355 56.400 -0.141 0.000 0.849 12 E CB -0.207 29.424 29.700 -0.115 0.000 0.767 12 E HN 0.263 nan 8.360 nan 0.000 0.461 13 I N 0.600 121.084 120.570 -0.143 0.000 2.145 13 I HA -0.361 3.813 4.170 0.006 0.000 0.244 13 I C 2.546 178.594 176.117 -0.115 0.000 1.075 13 I CA 1.256 62.491 61.300 -0.108 0.000 1.332 13 I CB -0.482 37.463 38.000 -0.092 0.000 1.033 13 I HN 0.234 nan 8.210 nan 0.000 0.410 14 A N 0.886 123.587 122.820 -0.199 0.000 1.978 14 A HA -0.161 4.163 4.320 0.006 0.000 0.220 14 A C 2.374 179.824 177.584 -0.222 0.000 1.170 14 A CA 1.969 53.832 52.037 -0.289 0.000 0.636 14 A CB -1.393 17.157 19.000 -0.749 0.000 0.810 14 A HN 0.510 nan 8.150 nan 0.000 0.448 15 G N -0.579 108.112 108.800 -0.182 0.000 2.552 15 G HA2 -0.256 3.707 3.960 0.006 0.000 0.216 15 G HA3 -0.256 3.707 3.960 0.006 0.000 0.216 15 G C 1.505 176.385 174.900 -0.033 0.000 1.240 15 G CA 1.135 46.179 45.100 -0.094 0.000 0.796 15 G HN 0.415 nan 8.290 nan 0.000 0.568 16 E N 0.197 120.377 120.200 -0.033 0.000 2.031 16 E HA -0.080 4.273 4.350 0.006 0.000 0.193 16 E C 2.925 179.534 176.600 0.014 0.000 0.994 16 E CA 0.685 57.079 56.400 -0.009 0.000 0.800 16 E CB -0.851 28.839 29.700 -0.016 0.000 0.752 16 E HN 0.166 nan 8.360 nan 0.000 0.447 17 V N 1.387 121.311 119.914 0.016 0.000 2.370 17 V HA -0.283 3.840 4.120 0.006 0.000 0.252 17 V C 2.653 178.802 176.094 0.093 0.000 1.068 17 V CA 2.222 64.552 62.300 0.050 0.000 1.061 17 V CB -0.521 31.339 31.823 0.062 0.000 0.656 17 V HN 0.244 nan 8.190 nan 0.000 0.455 18 R N -0.096 120.463 120.500 0.099 0.000 2.073 18 R HA -0.127 4.217 4.340 0.006 0.000 0.229 18 R C 2.412 178.773 176.300 0.102 0.000 1.120 18 R CA 1.453 57.638 56.100 0.142 0.000 0.967 18 R CB -0.138 30.273 30.300 0.185 0.000 0.862 18 R HN 0.435 nan 8.270 nan 0.000 0.436 19 K N 0.019 120.459 120.400 0.067 0.000 2.026 19 K HA -0.086 4.238 4.320 0.006 0.000 0.208 19 K C 2.076 178.704 176.600 0.047 0.000 1.048 19 K CA 1.458 57.775 56.287 0.049 0.000 0.929 19 K CB -0.122 32.395 32.500 0.029 0.000 0.713 19 K HN 0.224 nan 8.250 nan 0.000 0.439 20 A N 1.340 124.186 122.820 0.044 0.000 1.858 20 A HA -0.156 4.168 4.320 0.006 0.000 0.216 20 A C 1.960 179.572 177.584 0.047 0.000 1.190 20 A CA 1.350 53.409 52.037 0.036 0.000 0.617 20 A CB -0.426 18.591 19.000 0.028 0.000 0.827 20 A HN 0.142 nan 8.150 nan 0.000 0.443 21 I N -0.195 120.420 120.570 0.074 0.000 2.546 21 I HA -0.098 4.075 4.170 0.006 0.000 0.255 21 I C 2.688 178.861 176.117 0.093 0.000 1.163 21 I CA 1.160 62.512 61.300 0.086 0.000 1.457 21 I CB -1.472 36.617 38.000 0.148 0.000 1.092 21 I HN 0.354 nan 8.210 nan 0.000 0.434 22 A N 0.612 123.492 122.820 0.100 0.000 2.067 22 A HA -0.109 4.214 4.320 0.006 0.000 0.217 22 A C 2.483 180.103 177.584 0.059 0.000 1.156 22 A CA 1.466 53.559 52.037 0.093 0.000 0.683 22 A CB -0.455 18.599 19.000 0.090 0.000 0.808 22 A HN 0.498 nan 8.150 nan 0.000 0.455 23 S N -0.254 115.473 115.700 0.045 0.000 2.414 23 S HA 0.074 4.548 4.470 0.006 0.000 0.227 23 S C 1.040 175.653 174.600 0.022 0.000 1.022 23 S CA 0.232 58.450 58.200 0.030 0.000 0.958 23 S CB -0.552 62.662 63.200 0.023 0.000 0.797 23 S HN 0.482 nan 8.310 nan 0.000 0.493 24 M N 2.772 122.384 119.600 0.020 0.000 2.245 24 M HA 0.346 4.830 4.480 0.006 0.000 0.344 24 M C -2.508 173.794 176.300 0.003 0.000 1.170 24 M CA -1.654 53.650 55.300 0.006 0.000 1.135 24 M CB 0.012 32.611 32.600 -0.003 0.000 1.574 24 M HN 0.090 nan 8.290 nan 0.000 0.452 25 P HA 0.263 nan 4.420 nan 0.000 0.282 25 P C 0.449 177.735 177.300 -0.024 0.000 1.259 25 P CA -0.632 62.463 63.100 -0.008 0.000 0.826 25 P CB 0.693 32.389 31.700 -0.007 0.000 1.064 26 L N -0.041 121.164 121.223 -0.030 0.000 2.043 26 L HA -0.211 4.132 4.340 0.006 0.000 0.212 26 L C 2.394 179.232 176.870 -0.053 0.000 1.075 26 L CA 1.635 56.442 54.840 -0.054 0.000 0.752 26 L CB -0.872 41.154 42.059 -0.055 0.000 0.891 26 L HN 0.402 nan 8.230 nan 0.000 0.432 27 R N 0.438 120.916 120.500 -0.037 0.000 2.105 27 R HA -0.214 4.129 4.340 0.006 0.000 0.239 27 R C 2.193 178.475 176.300 -0.030 0.000 1.135 27 R CA 1.813 57.894 56.100 -0.032 0.000 0.967 27 R CB -0.391 29.896 30.300 -0.022 0.000 0.861 27 R HN 0.450 nan 8.270 nan 0.000 0.442 28 E N 0.757 120.941 120.200 -0.027 0.000 2.072 28 E HA -0.099 4.254 4.350 0.006 0.000 0.190 28 E C 1.997 178.577 176.600 -0.033 0.000 0.982 28 E CA 0.942 57.327 56.400 -0.025 0.000 0.803 28 E CB -0.025 29.665 29.700 -0.018 0.000 0.755 28 E HN 0.124 nan 8.360 nan 0.000 0.453 29 R N -0.289 120.185 120.500 -0.044 0.000 2.113 29 R HA -0.137 4.207 4.340 0.006 0.000 0.244 29 R C 2.157 178.416 176.300 -0.067 0.000 1.142 29 R CA 1.583 57.646 56.100 -0.062 0.000 0.953 29 R CB -0.669 29.579 30.300 -0.085 0.000 0.860 29 R HN 0.187 nan 8.270 nan 0.000 0.438 30 V N 1.703 121.575 119.914 -0.069 0.000 3.592 30 V HA -0.026 4.097 4.120 0.006 0.000 0.272 30 V C -0.081 175.987 176.094 -0.043 0.000 1.228 30 V CA 0.561 62.819 62.300 -0.070 0.000 1.173 30 V CB -0.535 31.239 31.823 -0.081 0.000 0.873 30 V HN 0.166 nan 8.190 nan 0.000 0.476 31 K N 1.507 121.886 120.400 -0.035 0.000 2.368 31 K HA 0.119 4.443 4.320 0.006 0.000 0.282 31 K C -0.280 176.309 176.600 -0.018 0.000 1.035 31 K CA -0.147 56.126 56.287 -0.023 0.000 0.973 31 K CB 0.379 32.867 32.500 -0.020 0.000 0.957 31 K HN 0.150 nan 8.250 nan 0.000 0.474 32 D N 3.238 123.632 120.400 -0.010 0.000 2.470 32 D HA -0.027 4.617 4.640 0.006 0.000 0.226 32 D C 1.056 177.352 176.300 -0.006 0.000 1.196 32 D CA 0.066 54.063 54.000 -0.005 0.000 0.979 32 D CB 0.752 41.553 40.800 0.001 0.000 1.059 32 D HN 0.345 nan 8.370 nan 0.000 0.515 33 V N 0.745 120.654 119.914 -0.008 0.000 3.461 33 V HA 0.405 4.528 4.120 0.006 0.000 0.267 33 V C 0.997 177.088 176.094 -0.006 0.000 1.186 33 V CA 1.036 63.331 62.300 -0.008 0.000 1.154 33 V CB -0.172 31.645 31.823 -0.011 0.000 0.802 33 V HN 0.492 nan 8.190 nan 0.000 0.474 34 G N -0.172 108.626 108.800 -0.004 0.000 2.513 34 G HA2 0.376 4.339 3.960 0.006 0.000 0.182 34 G HA3 0.376 4.339 3.960 0.006 0.000 0.182 34 G C -1.175 173.725 174.900 -0.000 0.000 1.190 34 G CA -0.272 44.827 45.100 -0.003 0.000 0.987 34 G HN 0.428 nan 8.290 nan 0.000 0.479 35 M N 1.053 120.653 119.600 -0.001 0.000 2.271 35 M HA 0.638 5.121 4.480 0.006 0.000 0.285 35 M C 0.210 176.509 176.300 -0.001 0.000 1.059 35 M CA 0.109 55.410 55.300 0.002 0.000 0.940 35 M CB 1.853 34.457 32.600 0.006 0.000 1.636 35 M HN 1.177 nan 8.290 nan 0.000 0.460 36 G N 2.481 111.280 108.800 -0.002 0.000 2.544 36 G HA2 0.158 4.121 3.960 0.006 0.000 0.242 36 G HA3 0.158 4.121 3.960 0.006 0.000 0.242 36 G C 0.160 175.062 174.900 0.005 0.000 1.247 36 G CA -0.441 44.655 45.100 -0.007 0.000 0.840 36 G HN 0.744 nan 8.290 nan 0.000 0.578 37 K N 0.677 121.080 120.400 0.004 0.000 2.630 37 K HA -0.014 4.309 4.320 0.006 0.000 0.204 37 K C 0.708 177.328 176.600 0.034 0.000 1.024 37 K CA 0.291 56.587 56.287 0.016 0.000 1.157 37 K CB 0.088 32.596 32.500 0.013 0.000 0.899 37 K HN 0.760 nan 8.250 nan 0.000 0.501 38 D N -1.980 118.446 120.400 0.043 0.000 2.431 38 D HA 0.051 4.694 4.640 0.006 0.000 0.213 38 D C 0.892 177.224 176.300 0.053 0.000 1.130 38 D CA 0.416 54.458 54.000 0.071 0.000 0.834 38 D CB 0.418 41.296 40.800 0.131 0.000 0.985 38 D HN 0.174 nan 8.370 nan 0.000 0.504 39 G N 0.895 109.717 108.800 0.036 0.000 2.141 39 G HA2 -0.222 3.742 3.960 0.006 0.000 0.231 39 G HA3 -0.222 3.742 3.960 0.006 0.000 0.231 39 G C 0.311 175.228 174.900 0.028 0.000 0.984 39 G CA 0.384 45.501 45.100 0.029 0.000 0.660 39 G HN 0.746 nan 8.290 nan 0.000 0.525 40 T N -1.933 112.639 114.554 0.030 0.000 2.916 40 T HA 0.751 5.104 4.350 0.006 0.000 0.292 40 T C -3.240 171.473 174.700 0.021 0.000 1.055 40 T CA -1.976 60.142 62.100 0.029 0.000 1.009 40 T CB 3.223 72.115 68.868 0.038 0.000 1.118 40 T HN 0.006 nan 8.240 nan 0.000 0.497 41 P HA 0.267 nan 4.420 nan 0.000 0.271 41 P C -0.366 176.939 177.300 0.007 0.000 1.216 41 P CA -0.199 62.910 63.100 0.014 0.000 0.776 41 P CB 0.058 31.768 31.700 0.017 0.000 0.881 42 T N 3.877 118.430 114.554 -0.001 0.000 2.723 42 T HA 0.202 4.556 4.350 0.006 0.000 0.297 42 T C 0.369 175.063 174.700 -0.010 0.000 0.925 42 T CA -0.492 61.602 62.100 -0.009 0.000 1.030 42 T CB 0.113 68.972 68.868 -0.015 0.000 0.905 42 T HN 0.220 nan 8.240 nan 0.000 0.502 43 K N 1.526 121.918 120.400 -0.013 0.000 2.107 43 K HA 0.528 4.851 4.320 0.006 0.000 0.251 43 K C 1.528 178.113 176.600 -0.024 0.000 1.012 43 K CA -0.694 55.582 56.287 -0.019 0.000 0.920 43 K CB 0.681 33.166 32.500 -0.025 0.000 1.033 43 K HN 0.515 nan 8.250 nan 0.000 0.478 44 A N 1.358 124.163 122.820 -0.025 0.000 1.978 44 A HA -0.203 4.121 4.320 0.006 0.000 0.220 44 A C 2.153 179.721 177.584 -0.025 0.000 1.170 44 A CA 2.191 54.214 52.037 -0.023 0.000 0.636 44 A CB -0.794 18.193 19.000 -0.021 0.000 0.810 44 A HN 0.814 nan 8.150 nan 0.000 0.448 45 A N 0.119 122.918 122.820 -0.036 0.000 1.902 45 A HA -0.177 4.146 4.320 0.006 0.000 0.217 45 A C 1.788 179.355 177.584 -0.028 0.000 1.181 45 A CA 1.836 53.850 52.037 -0.038 0.000 0.623 45 A CB -0.573 18.383 19.000 -0.073 0.000 0.818 45 A HN 0.468 nan 8.150 nan 0.000 0.443 46 D N -0.631 119.750 120.400 -0.032 0.000 2.087 46 D HA -0.191 4.452 4.640 0.006 0.000 0.192 46 D C 2.084 178.365 176.300 -0.031 0.000 0.993 46 D CA 1.665 55.646 54.000 -0.032 0.000 0.828 46 D CB -0.402 40.378 40.800 -0.033 0.000 0.968 46 D HN 0.509 nan 8.370 nan 0.000 0.448 47 R N 0.577 121.060 120.500 -0.028 0.000 2.091 47 R HA -0.116 4.228 4.340 0.006 0.000 0.238 47 R C 2.232 178.519 176.300 -0.021 0.000 1.136 47 R CA 1.013 57.097 56.100 -0.026 0.000 0.959 47 R CB -0.231 30.056 30.300 -0.021 0.000 0.856 47 R HN 0.028 nan 8.270 nan 0.000 0.437 48 V N 0.828 120.733 119.914 -0.015 0.000 2.295 48 V HA -0.225 3.898 4.120 0.006 0.000 0.246 48 V C 2.465 178.557 176.094 -0.003 0.000 1.049 48 V CA 1.951 64.247 62.300 -0.008 0.000 1.024 48 V CB -0.791 31.031 31.823 -0.003 0.000 0.648 48 V HN 0.565 nan 8.190 nan 0.000 0.447 49 A N -0.602 122.219 122.820 0.002 0.000 1.858 49 A HA -0.276 4.048 4.320 0.006 0.000 0.216 49 A C 2.318 179.896 177.584 -0.009 0.000 1.190 49 A CA 2.007 54.051 52.037 0.012 0.000 0.617 49 A CB -0.606 18.411 19.000 0.028 0.000 0.827 49 A HN 0.567 nan 8.150 nan 0.000 0.443 50 E N -0.417 119.766 120.200 -0.028 0.000 2.153 50 E HA -0.229 4.124 4.350 0.006 0.000 0.194 50 E C 1.318 177.894 176.600 -0.039 0.000 0.988 50 E CA 1.179 57.551 56.400 -0.046 0.000 0.811 50 E CB -0.160 29.501 29.700 -0.066 0.000 0.746 50 E HN 0.524 nan 8.360 nan 0.000 0.466 51 D N 0.382 120.765 120.400 -0.029 0.000 2.182 51 D HA -0.188 4.456 4.640 0.006 0.000 0.193 51 D C 1.721 178.006 176.300 -0.025 0.000 0.999 51 D CA 1.992 55.977 54.000 -0.025 0.000 0.850 51 D CB -0.494 40.295 40.800 -0.018 0.000 0.994 51 D HN 0.253 nan 8.370 nan 0.000 0.450 52 A N 0.118 122.927 122.820 -0.018 0.000 2.186 52 A HA 0.026 4.349 4.320 0.006 0.000 0.219 52 A C 2.049 179.617 177.584 -0.026 0.000 1.159 52 A CA 2.033 54.059 52.037 -0.018 0.000 0.680 52 A CB -0.479 18.516 19.000 -0.009 0.000 0.787 52 A HN 0.274 nan 8.150 nan 0.000 0.467 53 A N 0.036 122.837 122.820 -0.030 0.000 1.844 53 A HA 0.125 4.449 4.320 0.006 0.000 0.212 53 A C 2.002 179.558 177.584 -0.047 0.000 1.221 53 A CA 1.111 53.124 52.037 -0.039 0.000 0.607 53 A CB -0.666 18.308 19.000 -0.043 0.000 0.878 53 A HN 0.425 nan 8.150 nan 0.000 0.451 54 L N -0.107 121.086 121.223 -0.050 0.000 2.081 54 L HA -0.246 4.097 4.340 0.006 0.000 0.212 54 L C 2.563 179.407 176.870 -0.043 0.000 1.080 54 L CA 1.867 56.675 54.840 -0.053 0.000 0.754 54 L CB -0.697 41.331 42.059 -0.051 0.000 0.893 54 L HN 0.633 nan 8.230 nan 0.000 0.433 55 E N 1.192 121.371 120.200 -0.037 0.000 2.097 55 E HA -0.254 4.100 4.350 0.006 0.000 0.196 55 E C 1.945 178.525 176.600 -0.033 0.000 1.000 55 E CA 1.833 58.214 56.400 -0.031 0.000 0.804 55 E CB -0.256 29.428 29.700 -0.027 0.000 0.740 55 E HN 0.513 nan 8.360 nan 0.000 0.454 56 I N -0.415 120.133 120.570 -0.037 0.000 2.852 56 I HA -0.028 4.145 4.170 0.006 0.000 0.264 56 I C 2.084 178.179 176.117 -0.036 0.000 1.179 56 I CA 0.124 61.402 61.300 -0.037 0.000 1.480 56 I CB 0.112 38.086 38.000 -0.044 0.000 1.111 56 I HN 0.191 nan 8.210 nan 0.000 0.441 57 L N -0.007 121.189 121.223 -0.045 0.000 2.056 57 L HA -0.052 4.291 4.340 0.006 0.000 0.202 57 L C 1.827 178.666 176.870 -0.051 0.000 1.086 57 L CA 0.908 55.715 54.840 -0.054 0.000 0.758 57 L CB -0.173 41.836 42.059 -0.083 0.000 0.912 57 L HN -0.005 nan 8.230 nan 0.000 0.446 58 R N 0.465 120.932 120.500 -0.055 0.000 2.400 58 R HA -0.082 4.262 4.340 0.006 0.000 0.207 58 R C 1.451 177.728 176.300 -0.038 0.000 1.192 58 R CA 0.394 56.462 56.100 -0.052 0.000 1.181 58 R CB -0.220 30.049 30.300 -0.051 0.000 0.947 58 R HN 0.287 nan 8.270 nan 0.000 0.479 59 K N -0.020 120.362 120.400 -0.030 0.000 2.356 59 K HA 0.053 4.376 4.320 0.006 0.000 0.195 59 K C -0.022 176.569 176.600 -0.016 0.000 1.037 59 K CA 0.278 56.551 56.287 -0.022 0.000 1.014 59 K CB 0.534 33.021 32.500 -0.021 0.000 0.815 59 K HN 0.160 nan 8.250 nan 0.000 0.507 60 E N 1.669 121.861 120.200 -0.013 0.000 2.331 60 E HA 0.096 4.450 4.350 0.006 0.000 0.272 60 E C -0.042 176.553 176.600 -0.008 0.000 1.036 60 E CA -0.183 56.218 56.400 0.002 0.000 0.864 60 E CB 0.832 30.547 29.700 0.025 0.000 1.035 60 E HN 0.006 nan 8.360 nan 0.000 0.408 61 R N 1.454 121.958 120.500 0.006 0.000 4.432 61 R HA 0.047 4.391 4.340 0.006 0.000 0.165 61 R C 0.105 176.400 176.300 -0.008 0.000 1.929 61 R CA 0.096 56.197 56.100 0.000 0.000 1.469 61 R CB -1.054 29.257 30.300 0.018 0.000 1.368 61 R HN 0.228 nan 8.270 nan 0.000 0.811 62 V N -2.971 116.910 119.914 -0.055 0.000 3.049 62 V HA 0.471 4.594 4.120 0.006 0.000 0.309 62 V C -0.033 175.926 176.094 -0.224 0.000 1.148 62 V CA -1.047 61.185 62.300 -0.113 0.000 0.990 62 V CB 2.284 34.053 31.823 -0.090 0.000 1.039 62 V HN 0.074 nan 8.190 nan 0.000 0.430 63 T N 2.490 116.783 114.554 -0.435 0.000 2.845 63 T HA 0.694 5.048 4.350 0.006 0.000 0.288 63 T C -0.178 174.290 174.700 -0.387 0.000 0.980 63 T CA -0.313 61.458 62.100 -0.549 0.000 1.071 63 T CB 1.382 69.566 68.868 -1.140 0.000 0.941 63 T HN 0.780 nan 8.240 nan 0.000 0.487 64 V N 2.966 122.750 119.914 -0.216 0.000 2.715 64 V HA 0.733 4.856 4.120 0.006 0.000 0.310 64 V C -0.367 175.706 176.094 -0.034 0.000 1.054 64 V CA -0.865 61.363 62.300 -0.121 0.000 0.928 64 V CB 1.984 33.736 31.823 -0.119 0.000 1.007 64 V HN 0.663 nan 8.190 nan 0.000 0.437 65 V N 3.310 123.237 119.914 0.022 0.000 2.488 65 V HA 0.810 4.934 4.120 0.006 0.000 0.293 65 V C -0.561 175.598 176.094 0.108 0.000 1.027 65 V CA 0.442 62.794 62.300 0.086 0.000 0.862 65 V CB 1.624 33.539 31.823 0.153 0.000 1.008 65 V HN 1.151 nan 8.190 nan 0.000 0.428 66 T N 2.188 116.767 114.554 0.041 0.000 2.883 66 T HA 0.395 4.748 4.350 0.006 0.000 0.301 66 T C 0.726 175.277 174.700 -0.249 0.000 1.158 66 T CA 0.351 62.349 62.100 -0.170 0.000 1.007 66 T CB 2.153 70.912 68.868 -0.182 0.000 1.186 66 T HN 0.781 nan 8.240 nan 0.000 0.499 67 E N 0.861 120.627 120.200 -0.723 0.000 2.108 67 E HA -0.224 4.129 4.350 0.006 0.000 0.203 67 E C 1.383 177.896 176.600 -0.144 0.000 1.022 67 E CA 2.242 58.349 56.400 -0.488 0.000 0.823 67 E CB 0.123 29.483 29.700 -0.567 0.000 0.744 67 E HN 0.635 nan 8.360 nan 0.000 0.456 68 E N -1.047 119.066 120.200 -0.144 0.000 2.099 68 E HA 0.112 4.465 4.350 0.006 0.000 0.191 68 E C 1.788 178.362 176.600 -0.044 0.000 0.962 68 E CA 0.965 57.320 56.400 -0.074 0.000 0.826 68 E CB 0.206 29.859 29.700 -0.078 0.000 0.788 68 E HN 0.023 nan 8.360 nan 0.000 0.461 69 S N -0.732 114.938 115.700 -0.049 0.000 2.524 69 S HA 0.385 4.858 4.470 0.006 0.000 0.215 69 S C 0.865 175.460 174.600 -0.009 0.000 0.986 69 S CA 0.332 58.516 58.200 -0.028 0.000 0.911 69 S CB 0.644 63.823 63.200 -0.035 0.000 0.805 69 S HN 0.453 nan 8.310 nan 0.000 0.501 70 G N 1.318 110.119 108.800 0.002 0.000 2.514 70 G HA2 -0.262 3.702 3.960 0.006 0.000 0.265 70 G HA3 -0.262 3.702 3.960 0.006 0.000 0.265 70 G C -0.341 174.581 174.900 0.036 0.000 1.150 70 G CA -0.229 44.896 45.100 0.041 0.000 0.959 70 G HN 0.422 nan 8.290 nan 0.000 0.556 71 V N 1.879 121.816 119.914 0.040 0.000 2.370 71 V HA 0.652 4.776 4.120 0.006 0.000 0.279 71 V C 0.350 176.445 176.094 0.001 0.000 1.029 71 V CA 0.463 62.783 62.300 0.035 0.000 0.870 71 V CB 0.472 32.337 31.823 0.070 0.000 0.984 71 V HN 1.199 nan 8.190 nan 0.000 0.451 72 L N 3.707 124.911 121.223 -0.031 0.000 2.614 72 L HA 1.058 5.402 4.340 0.006 0.000 0.264 72 L C -0.371 176.449 176.870 -0.083 0.000 0.940 72 L CA -0.354 54.458 54.840 -0.047 0.000 0.903 72 L CB 1.755 43.790 42.059 -0.040 0.000 1.306 72 L HN 0.780 nan 8.230 nan 0.000 0.410 73 G N 2.225 110.972 108.800 -0.089 0.000 2.337 73 G HA2 0.371 4.334 3.960 0.006 0.000 0.298 73 G HA3 0.371 4.334 3.960 0.006 0.000 0.298 73 G C -0.710 174.124 174.900 -0.109 0.000 1.335 73 G CA 0.135 45.166 45.100 -0.116 0.000 0.875 73 G HN 0.757 nan 8.290 nan 0.000 0.579 74 E N -0.911 119.225 120.200 -0.106 0.000 2.702 74 E HA 0.280 4.634 4.350 0.006 0.000 0.225 74 E C 0.882 177.444 176.600 -0.064 0.000 0.942 74 E CA 0.413 56.772 56.400 -0.069 0.000 1.210 74 E CB 1.409 31.086 29.700 -0.039 0.000 1.143 74 E HN 0.999 nan 8.360 nan 0.000 0.544 75 G N 1.147 109.887 108.800 -0.101 0.000 2.552 75 G HA2 0.362 4.326 3.960 0.006 0.000 0.324 75 G HA3 0.362 4.326 3.960 0.006 0.000 0.324 75 G C -0.341 174.525 174.900 -0.058 0.000 1.217 75 G CA -0.471 44.597 45.100 -0.053 0.000 0.989 75 G HN -0.146 nan 8.290 nan 0.000 0.490 76 D N -1.078 119.365 120.400 0.072 0.000 2.347 76 D HA 0.028 4.672 4.640 0.006 0.000 0.213 76 D C 0.927 177.419 176.300 0.319 0.000 0.985 76 D CA 0.150 54.285 54.000 0.224 0.000 0.879 76 D CB 0.379 41.296 40.800 0.195 0.000 0.919 76 D HN 0.119 nan 8.370 nan 0.000 0.526 77 V N 2.011 122.044 119.914 0.199 0.000 2.405 77 V HA 0.090 4.214 4.120 0.006 0.000 0.264 77 V C -0.195 175.969 176.094 0.117 0.000 1.048 77 V CA -0.274 62.183 62.300 0.262 0.000 0.966 77 V CB -0.328 31.667 31.823 0.287 0.000 1.015 77 V HN -0.028 nan 8.190 nan 0.000 0.477 78 F N 4.250 124.233 119.950 0.055 0.000 2.384 78 F HA 0.549 5.079 4.527 0.006 0.000 0.338 78 F C 0.340 176.184 175.800 0.073 0.000 1.103 78 F CA -0.195 57.846 58.000 0.068 0.000 1.157 78 F CB 1.552 40.586 39.000 0.057 0.000 1.167 78 F HN 0.158 nan 8.300 nan 0.000 0.529 79 V N 2.091 122.088 119.914 0.138 0.000 2.656 79 V HA 0.710 4.833 4.120 0.006 0.000 0.307 79 V C -0.552 175.544 176.094 0.003 0.000 1.051 79 V CA -1.152 61.090 62.300 -0.096 0.000 0.893 79 V CB 1.774 33.295 31.823 -0.503 0.000 0.999 79 V HN 0.845 nan 8.190 nan 0.000 0.426 80 A N 4.826 127.578 122.820 -0.114 0.000 2.412 80 A HA 0.741 5.064 4.320 0.006 0.000 0.334 80 A C -0.905 176.616 177.584 -0.105 0.000 1.419 80 A CA -0.286 51.602 52.037 -0.248 0.000 0.930 80 A CB 0.242 18.863 19.000 -0.631 0.000 1.149 80 A HN 0.799 nan 8.150 nan 0.000 0.515 81 L N 1.955 123.137 121.223 -0.068 0.000 2.307 81 L HA 0.654 4.997 4.340 0.006 0.000 0.284 81 L C -0.879 175.915 176.870 -0.126 0.000 1.023 81 L CA -0.161 54.631 54.840 -0.080 0.000 0.810 81 L CB 1.610 43.600 42.059 -0.115 0.000 1.231 81 L HN 0.500 nan 8.230 nan 0.000 0.423 82 D N 6.230 126.579 120.400 -0.084 0.000 2.446 82 D HA 0.396 5.040 4.640 0.006 0.000 0.251 82 D C -2.153 174.110 176.300 -0.062 0.000 1.137 82 D CA -1.921 51.987 54.000 -0.153 0.000 0.890 82 D CB 2.122 42.896 40.800 -0.042 0.000 1.071 82 D HN 0.345 nan 8.370 nan 0.000 0.528 83 P HA 0.014 nan 4.420 nan 0.000 0.226 83 P C 0.090 177.406 177.300 0.027 0.000 1.146 83 P CA 0.492 63.577 63.100 -0.025 0.000 0.773 83 P CB 0.243 31.911 31.700 -0.054 0.000 0.772 84 L N -0.968 120.267 121.223 0.020 0.000 3.007 84 L HA 0.288 4.632 4.340 0.006 0.000 0.237 84 L C -1.666 175.245 176.870 0.067 0.000 0.965 84 L CA -0.431 54.459 54.840 0.083 0.000 1.116 84 L CB 0.893 43.002 42.059 0.083 0.000 1.491 84 L HN -0.355 nan 8.230 nan 0.000 0.565 85 D N 2.977 123.429 120.400 0.087 0.000 2.225 85 D HA 0.692 5.336 4.640 0.006 0.000 0.248 85 D C 0.917 177.301 176.300 0.140 0.000 1.096 85 D CA 1.177 55.229 54.000 0.086 0.000 0.863 85 D CB 1.419 42.257 40.800 0.063 0.000 1.156 85 D HN 0.832 nan 8.370 nan 0.000 0.450 86 G N 2.228 111.119 108.800 0.152 0.000 2.173 86 G HA2 -0.238 3.725 3.960 0.006 0.000 0.174 86 G HA3 -0.238 3.725 3.960 0.006 0.000 0.174 86 G C 1.021 175.999 174.900 0.129 0.000 1.025 86 G CA 0.226 45.453 45.100 0.212 0.000 0.706 86 G HN 0.545 nan 8.290 nan 0.000 0.499 87 T N 0.110 114.716 114.554 0.088 0.000 2.777 87 T HA -0.055 4.299 4.350 0.006 0.000 0.266 87 T C 1.937 176.642 174.700 0.007 0.000 1.040 87 T CA 1.668 63.768 62.100 -0.000 0.000 1.141 87 T CB -0.212 68.669 68.868 0.022 0.000 0.868 87 T HN 0.502 nan 8.240 nan 0.000 0.444 88 F N 3.511 123.456 119.950 -0.009 0.000 2.027 88 F HA -0.279 4.251 4.527 0.005 0.000 0.297 88 F C 2.047 177.845 175.800 -0.003 0.000 1.129 88 F CA 1.772 59.777 58.000 0.008 0.000 1.195 88 F CB -0.479 38.550 39.000 0.050 0.000 0.960 88 F HN 0.103 nan 8.300 nan 0.000 0.485 89 N N 0.740 119.575 118.700 0.226 0.000 2.205 89 N HA -0.169 4.574 4.740 0.006 0.000 0.186 89 N C 1.836 177.290 175.510 -0.093 0.000 1.015 89 N CA 1.394 54.526 53.050 0.136 0.000 0.862 89 N CB -1.000 37.669 38.487 0.303 0.000 0.986 89 N HN 0.465 nan 8.380 nan 0.000 0.429 90 A N 0.428 123.050 122.820 -0.329 0.000 1.929 90 A HA -0.080 4.243 4.320 0.006 0.000 0.216 90 A C 2.193 179.543 177.584 -0.391 0.000 1.176 90 A CA 1.861 53.440 52.037 -0.763 0.000 0.628 90 A CB -0.902 17.502 19.000 -0.993 0.000 0.816 90 A HN 0.484 nan 8.150 nan 0.000 0.444 91 T N -2.615 111.768 114.554 -0.286 0.000 3.129 91 T HA 0.109 4.462 4.350 0.006 0.000 0.251 91 T C 1.056 175.626 174.700 -0.216 0.000 1.117 91 T CA 0.473 62.439 62.100 -0.223 0.000 1.034 91 T CB -0.193 68.552 68.868 -0.205 0.000 0.968 91 T HN 0.582 nan 8.240 nan 0.000 0.526 92 R N 0.663 121.022 120.500 -0.234 0.000 2.629 92 R HA 0.483 4.826 4.340 0.006 0.000 0.386 92 R C 1.169 177.428 176.300 -0.068 0.000 1.071 92 R CA -0.202 55.793 56.100 -0.176 0.000 1.104 92 R CB 0.002 30.143 30.300 -0.265 0.000 1.370 92 R HN 0.295 nan 8.270 nan 0.000 0.574 93 G N 2.226 111.004 108.800 -0.038 0.000 2.305 93 G HA2 -0.268 3.696 3.960 0.006 0.000 0.287 93 G HA3 -0.268 3.696 3.960 0.006 0.000 0.287 93 G C 0.094 175.057 174.900 0.105 0.000 1.036 93 G CA 0.086 45.214 45.100 0.046 0.000 0.887 93 G HN 0.399 nan 8.290 nan 0.000 0.505 94 I N 0.920 121.573 120.570 0.138 0.000 2.297 94 I HA 0.193 4.366 4.170 0.006 0.000 0.291 94 I C -1.165 175.133 176.117 0.301 0.000 1.033 94 I CA -2.306 59.114 61.300 0.201 0.000 1.253 94 I CB 1.529 39.657 38.000 0.212 0.000 1.396 94 I HN -0.093 nan 8.210 nan 0.000 0.476 95 P HA -0.004 nan 4.420 nan 0.000 0.279 95 P C 0.122 177.470 177.300 0.081 0.000 1.451 95 P CA 0.419 63.606 63.100 0.145 0.000 0.783 95 P CB -0.122 31.619 31.700 0.067 0.000 1.490 96 V N 1.992 122.037 119.914 0.218 0.000 2.235 96 V HA 0.272 4.395 4.120 0.006 0.000 0.266 96 V C -0.504 175.743 176.094 0.256 0.000 1.055 96 V CA -0.615 61.790 62.300 0.175 0.000 0.844 96 V CB -0.791 31.178 31.823 0.244 0.000 1.097 96 V HN 0.165 nan 8.190 nan 0.000 0.453 97 Y N 0.623 120.968 120.300 0.074 0.000 2.544 97 Y HA 0.885 5.439 4.550 0.005 0.000 0.342 97 Y C -0.496 175.437 175.900 0.055 0.000 1.062 97 Y CA -0.958 57.183 58.100 0.069 0.000 1.023 97 Y CB 1.659 40.167 38.460 0.080 0.000 1.308 97 Y HN 0.141 nan 8.280 nan 0.000 0.457 98 S N 1.319 117.114 115.700 0.158 0.000 2.579 98 S HA 0.548 5.022 4.470 0.006 0.000 0.272 98 S C -1.520 173.184 174.600 0.174 0.000 1.141 98 S CA -0.948 57.320 58.200 0.113 0.000 0.843 98 S CB 2.115 65.345 63.200 0.049 0.000 1.122 98 S HN 0.874 nan 8.310 nan 0.000 0.468 99 V N 2.069 122.117 119.914 0.223 0.000 2.546 99 V HA 0.718 4.842 4.120 0.006 0.000 0.284 99 V C -0.035 176.179 176.094 0.200 0.000 1.050 99 V CA 0.122 62.536 62.300 0.188 0.000 0.981 99 V CB 1.468 33.401 31.823 0.184 0.000 0.990 99 V HN 0.902 nan 8.190 nan 0.000 0.474 100 S N 6.239 122.019 115.700 0.135 0.000 2.503 100 S HA 0.873 5.347 4.470 0.006 0.000 0.301 100 S C -1.148 173.526 174.600 0.124 0.000 1.087 100 S CA -0.636 57.641 58.200 0.128 0.000 1.042 100 S CB 1.088 64.323 63.200 0.057 0.000 1.043 100 S HN 0.663 nan 8.310 nan 0.000 0.489 101 L N 2.963 124.291 121.223 0.176 0.000 2.466 101 L HA 0.725 5.068 4.340 0.006 0.000 0.258 101 L C -1.034 175.952 176.870 0.194 0.000 0.973 101 L CA -0.701 54.237 54.840 0.164 0.000 0.826 101 L CB 2.106 44.326 42.059 0.269 0.000 1.372 101 L HN 0.808 nan 8.230 nan 0.000 0.409 102 C N 1.912 121.298 119.300 0.142 0.000 2.701 102 C HA 0.781 5.245 4.460 0.006 0.000 0.336 102 C C -1.407 173.713 174.990 0.217 0.000 1.123 102 C CA -0.585 58.533 59.018 0.167 0.000 1.326 102 C CB 0.598 28.386 27.740 0.081 0.000 1.833 102 C HN 0.555 nan 8.230 nan 0.000 0.473 103 F N 3.544 123.334 119.950 -0.266 0.000 2.450 103 F HA 0.772 5.302 4.527 0.006 0.000 0.332 103 F C 0.615 176.090 175.800 -0.542 0.000 1.093 103 F CA -0.401 57.343 58.000 -0.428 0.000 1.003 103 F CB 2.011 40.486 39.000 -0.876 0.000 1.151 103 F HN 0.649 nan 8.300 nan 0.000 0.474 104 S N 1.166 116.843 115.700 -0.039 0.000 2.549 104 S HA 0.463 4.937 4.470 0.006 0.000 0.280 104 S C -0.630 174.011 174.600 0.068 0.000 1.109 104 S CA -0.452 57.706 58.200 -0.070 0.000 0.905 104 S CB 0.619 63.545 63.200 -0.457 0.000 1.081 104 S HN 0.431 nan 8.310 nan 0.000 0.477 105 Y N 2.397 122.851 120.300 0.258 0.000 2.496 105 Y HA 0.370 4.924 4.550 0.006 0.000 0.313 105 Y C 1.253 177.192 175.900 0.065 0.000 1.184 105 Y CA 0.378 58.567 58.100 0.149 0.000 1.275 105 Y CB -0.293 38.192 38.460 0.041 0.000 1.103 105 Y HN 0.653 nan 8.280 nan 0.000 0.513 106 S N -1.365 114.369 115.700 0.057 0.000 2.683 106 S HA 0.200 4.673 4.470 0.006 0.000 0.269 106 S C -0.806 173.450 174.600 -0.574 0.000 1.165 106 S CA -0.523 57.579 58.200 -0.163 0.000 0.840 106 S CB 0.639 63.760 63.200 -0.131 0.000 1.169 106 S HN 0.096 nan 8.310 nan 0.000 0.490 107 D N 0.255 120.150 120.400 -0.842 0.000 2.395 107 D HA 0.293 4.936 4.640 0.006 0.000 0.226 107 D C -0.011 175.988 176.300 -0.502 0.000 1.146 107 D CA -0.140 53.299 54.000 -0.936 0.000 0.830 107 D CB -0.069 40.106 40.800 -1.043 0.000 0.958 107 D HN 0.399 nan 8.370 nan 0.000 0.501 108 K N 0.238 120.350 120.400 -0.480 0.000 2.259 108 K HA 0.209 4.532 4.320 0.006 0.000 0.249 108 K C 0.397 176.834 176.600 -0.271 0.000 0.942 108 K CA -0.992 55.152 56.287 -0.238 0.000 0.816 108 K CB 2.611 35.036 32.500 -0.125 0.000 1.155 108 K HN -0.091 nan 8.250 nan 0.000 0.428 109 L N 3.860 125.089 121.223 0.009 0.000 2.079 109 L HA -0.181 4.162 4.340 0.006 0.000 0.210 109 L C 1.966 178.891 176.870 0.093 0.000 1.081 109 L CA 1.988 56.916 54.840 0.148 0.000 0.752 109 L CB -0.502 41.707 42.059 0.250 0.000 0.896 109 L HN 0.659 nan 8.230 nan 0.000 0.433 110 K N -1.183 119.260 120.400 0.072 0.000 2.633 110 K HA -0.107 4.216 4.320 0.006 0.000 0.193 110 K C -0.239 176.426 176.600 0.109 0.000 1.033 110 K CA 1.433 57.782 56.287 0.104 0.000 0.980 110 K CB -0.421 32.120 32.500 0.068 0.000 0.800 110 K HN 0.410 nan 8.250 nan 0.000 0.493 111 D N 0.680 121.113 120.400 0.055 0.000 2.535 111 D HA 0.175 4.818 4.640 0.006 0.000 0.229 111 D C -0.310 176.063 176.300 0.121 0.000 1.238 111 D CA -0.327 53.744 54.000 0.118 0.000 0.824 111 D CB 0.967 41.818 40.800 0.086 0.000 1.045 111 D HN 0.351 nan 8.370 nan 0.000 0.500 112 A N 0.595 123.450 122.820 0.059 0.000 2.462 112 A HA 0.420 4.744 4.320 0.006 0.000 0.243 112 A C 0.311 177.794 177.584 -0.168 0.000 1.076 112 A CA -0.249 51.696 52.037 -0.152 0.000 0.773 112 A CB -0.043 18.778 19.000 -0.298 0.000 1.010 112 A HN 0.386 nan 8.150 nan 0.000 0.493 113 F N -0.502 119.218 119.950 -0.383 0.000 2.784 113 F HA 0.593 5.123 4.527 0.006 0.000 0.323 113 F C -0.270 175.475 175.800 -0.092 0.000 1.085 113 F CA -0.755 57.163 58.000 -0.136 0.000 1.196 113 F CB 0.308 39.285 39.000 -0.039 0.000 1.053 113 F HN 0.360 nan 8.300 nan 0.000 0.578 114 F N 1.148 120.533 119.950 -0.941 0.000 2.591 114 F HA 0.754 5.284 4.527 0.006 0.000 0.309 114 F C -0.387 175.179 175.800 -0.390 0.000 1.098 114 F CA -1.071 56.586 58.000 -0.572 0.000 0.937 114 F CB 2.154 40.684 39.000 -0.783 0.000 1.250 114 F HN 0.031 nan 8.300 nan 0.000 0.447 115 G N 4.043 112.409 108.800 -0.723 0.000 2.702 115 G HA2 0.483 4.446 3.960 0.006 0.000 0.295 115 G HA3 0.483 4.446 3.960 0.006 0.000 0.295 115 G C -2.665 171.992 174.900 -0.405 0.000 1.446 115 G CA -0.506 44.397 45.100 -0.329 0.000 0.983 115 G HN 0.646 nan 8.290 nan 0.000 0.520 116 Y N 2.429 122.582 120.300 -0.246 0.000 2.386 116 Y HA 0.624 5.178 4.550 0.006 0.000 0.334 116 Y C -1.214 174.731 175.900 0.076 0.000 1.002 116 Y CA -0.793 57.268 58.100 -0.066 0.000 1.068 116 Y CB 2.386 40.893 38.460 0.078 0.000 1.203 116 Y HN 0.463 nan 8.280 nan 0.000 0.443 117 V N 6.896 126.767 119.914 -0.071 0.000 2.655 117 V HA 0.231 4.354 4.120 0.006 0.000 0.301 117 V C -1.826 174.310 176.094 0.069 0.000 1.082 117 V CA -0.830 61.507 62.300 0.062 0.000 0.899 117 V CB 1.796 33.613 31.823 -0.010 0.000 1.014 117 V HN 0.637 nan 8.190 nan 0.000 0.429 118 Y N 5.056 125.364 120.300 0.013 0.000 2.338 118 Y HA 0.457 5.012 4.550 0.007 0.000 0.328 118 Y C 0.469 176.386 175.900 0.028 0.000 0.965 118 Y CA -0.636 57.475 58.100 0.018 0.000 1.208 118 Y CB 1.331 39.884 38.460 0.155 0.000 1.132 118 Y HN 0.697 nan 8.280 nan 0.000 0.469 119 N N 7.238 125.722 118.700 -0.360 0.000 2.454 119 N HA -0.019 4.724 4.740 0.006 0.000 0.285 119 N C 0.926 176.134 175.510 -0.504 0.000 1.233 119 N CA 0.604 53.453 53.050 -0.335 0.000 1.036 119 N CB 0.259 38.603 38.487 -0.239 0.000 1.423 119 N HN 1.025 nan 8.380 nan 0.000 0.495 120 L N 2.153 123.187 121.223 -0.314 0.000 2.197 120 L HA -0.273 4.071 4.340 0.006 0.000 0.215 120 L C 2.193 178.844 176.870 -0.365 0.000 1.095 120 L CA 1.570 56.304 54.840 -0.178 0.000 0.764 120 L CB -0.353 41.715 42.059 0.015 0.000 0.897 120 L HN 0.515 nan 8.230 nan 0.000 0.436 121 A N -0.320 122.089 122.820 -0.685 0.000 1.874 121 A HA -0.153 4.170 4.320 0.006 0.000 0.214 121 A C 2.346 179.799 177.584 -0.219 0.000 1.189 121 A CA 1.952 53.725 52.037 -0.439 0.000 0.615 121 A CB -0.614 18.103 19.000 -0.471 0.000 0.830 121 A HN 0.462 nan 8.150 nan 0.000 0.443 122 T N -5.491 108.917 114.554 -0.245 0.000 3.023 122 T HA 0.426 4.780 4.350 0.006 0.000 0.253 122 T C 1.311 175.882 174.700 -0.216 0.000 1.038 122 T CA 1.125 63.121 62.100 -0.174 0.000 0.962 122 T CB 0.427 69.212 68.868 -0.139 0.000 1.018 122 T HN 1.764 nan 8.240 nan 0.000 0.521 123 G N 1.739 110.305 108.800 -0.389 0.000 2.176 123 G HA2 -0.195 3.769 3.960 0.006 0.000 0.253 123 G HA3 -0.195 3.769 3.960 0.006 0.000 0.253 123 G C -0.370 174.225 174.900 -0.508 0.000 0.979 123 G CA -0.069 44.746 45.100 -0.475 0.000 0.641 123 G HN 0.591 nan 8.290 nan 0.000 0.530 124 D N 1.394 121.527 120.400 -0.444 0.000 2.402 124 D HA 0.230 4.873 4.640 0.006 0.000 0.268 124 D C 0.661 176.719 176.300 -0.404 0.000 1.294 124 D CA 0.685 54.465 54.000 -0.367 0.000 0.945 124 D CB 0.705 41.360 40.800 -0.242 0.000 1.112 124 D HN 0.667 nan 8.370 nan 0.000 0.517 125 E N 3.753 123.803 120.200 -0.248 0.000 2.055 125 E HA 0.102 4.456 4.350 0.006 0.000 0.274 125 E C -0.891 175.592 176.600 -0.195 0.000 0.949 125 E CA -0.567 55.789 56.400 -0.072 0.000 0.775 125 E CB 0.375 30.177 29.700 0.171 0.000 1.097 125 E HN 0.283 nan 8.360 nan 0.000 0.404 126 Y N 3.542 123.761 120.300 -0.134 0.000 2.316 126 Y HA 0.326 4.879 4.550 0.005 0.000 0.324 126 Y C -0.117 175.734 175.900 -0.082 0.000 1.267 126 Y CA -0.048 57.998 58.100 -0.090 0.000 1.311 126 Y CB 0.947 39.339 38.460 -0.113 0.000 1.267 126 Y HN 0.524 nan 8.280 nan 0.000 0.516 127 Y N -0.858 119.465 120.300 0.039 0.000 2.702 127 Y HA 0.791 5.345 4.550 0.006 0.000 0.336 127 Y C -2.031 173.906 175.900 0.063 0.000 1.203 127 Y CA -1.779 56.274 58.100 -0.078 0.000 1.072 127 Y CB 0.591 39.011 38.460 -0.066 0.000 1.327 127 Y HN 0.696 nan 8.280 nan 0.000 0.456 128 A N 2.216 125.052 122.820 0.026 0.000 2.449 128 A HA 0.860 5.184 4.320 0.006 0.000 0.302 128 A C -1.629 176.183 177.584 0.379 0.000 1.048 128 A CA 0.118 52.235 52.037 0.133 0.000 0.708 128 A CB 1.548 20.693 19.000 0.242 0.000 1.274 128 A HN 1.200 nan 8.150 nan 0.000 0.410 129 D N -0.624 120.054 120.400 0.463 0.000 2.838 129 D HA 0.313 4.957 4.640 0.006 0.000 0.334 129 D C 1.015 177.555 176.300 0.401 0.000 1.315 129 D CA 0.381 54.718 54.000 0.562 0.000 0.917 129 D CB -0.179 41.008 40.800 0.645 0.000 1.435 129 D HN 0.581 nan 8.370 nan 0.000 0.517 130 S N -0.064 115.851 115.700 0.359 0.000 2.365 130 S HA -0.252 4.222 4.470 0.006 0.000 0.225 130 S C 1.882 176.600 174.600 0.196 0.000 1.039 130 S CA 2.188 60.535 58.200 0.245 0.000 1.033 130 S CB -1.345 61.984 63.200 0.215 0.000 0.887 130 S HN 0.768 nan 8.310 nan 0.000 0.447 131 S N 1.330 117.184 115.700 0.256 0.000 2.465 131 S HA 0.368 4.842 4.470 0.006 0.000 0.241 131 S C 1.246 175.931 174.600 0.142 0.000 1.000 131 S CA 0.501 58.848 58.200 0.246 0.000 0.964 131 S CB -1.157 62.274 63.200 0.384 0.000 0.763 131 S HN 1.628 nan 8.310 nan 0.000 0.512 132 G N 0.112 108.978 108.800 0.109 0.000 2.316 132 G HA2 0.410 4.374 3.960 0.006 0.000 0.349 132 G HA3 0.410 4.374 3.960 0.006 0.000 0.349 132 G C -0.786 173.945 174.900 -0.281 0.000 1.274 132 G CA -0.541 44.471 45.100 -0.146 0.000 1.018 132 G HN 1.104 nan 8.290 nan 0.000 0.486 133 A N -0.420 122.147 122.820 -0.421 0.000 2.301 133 A HA 0.838 5.161 4.320 0.006 0.000 0.298 133 A C -0.865 176.363 177.584 -0.592 0.000 1.185 133 A CA -0.160 51.656 52.037 -0.369 0.000 0.830 133 A CB 0.341 19.206 19.000 -0.225 0.000 1.112 133 A HN 1.135 nan 8.150 nan 0.000 0.508 134 Y N 0.331 120.411 120.300 -0.367 0.000 2.536 134 Y HA 0.724 5.277 4.550 0.006 0.000 0.347 134 Y C 0.354 176.155 175.900 -0.164 0.000 1.000 134 Y CA -0.722 57.195 58.100 -0.305 0.000 1.051 134 Y CB 2.262 40.404 38.460 -0.531 0.000 1.259 134 Y HN 0.751 nan 8.280 nan 0.000 0.468 135 R N 2.287 122.804 120.500 0.029 0.000 2.539 135 R HA 0.339 4.683 4.340 0.006 0.000 0.295 135 R C -1.009 175.231 176.300 -0.100 0.000 1.138 135 R CA -0.386 55.623 56.100 -0.152 0.000 0.936 135 R CB 0.258 30.414 30.300 -0.239 0.000 1.182 135 R HN 0.837 nan 8.270 nan 0.000 0.459 136 N N 3.026 121.672 118.700 -0.090 0.000 2.725 136 N HA -0.189 4.555 4.740 0.006 0.000 0.249 136 N C 0.369 175.907 175.510 0.047 0.000 1.103 136 N CA 1.887 54.919 53.050 -0.030 0.000 0.707 136 N CB -0.928 37.509 38.487 -0.084 0.000 1.043 136 N HN 1.146 nan 8.380 nan 0.000 0.553 137 G N -1.103 107.777 108.800 0.133 0.000 2.132 137 G HA2 -0.282 3.681 3.960 0.006 0.000 0.234 137 G HA3 -0.282 3.681 3.960 0.006 0.000 0.234 137 G C -0.305 174.727 174.900 0.220 0.000 0.989 137 G CA 0.472 45.680 45.100 0.180 0.000 0.676 137 G HN 0.465 nan 8.290 nan 0.000 0.522 138 E N 0.183 120.496 120.200 0.188 0.000 2.244 138 E HA 0.514 4.868 4.350 0.006 0.000 0.260 138 E C 0.544 177.149 176.600 0.009 0.000 0.884 138 E CA -0.880 55.583 56.400 0.106 0.000 0.777 138 E CB 0.713 30.430 29.700 0.028 0.000 1.197 138 E HN 0.238 nan 8.360 nan 0.000 0.416 139 R N 3.077 123.508 120.500 -0.115 0.000 2.566 139 R HA 0.089 4.432 4.340 0.006 0.000 0.273 139 R C 0.501 176.674 176.300 -0.212 0.000 0.981 139 R CA 0.600 56.480 56.100 -0.366 0.000 1.091 139 R CB -0.215 29.879 30.300 -0.343 0.000 0.924 139 R HN 0.643 nan 8.270 nan 0.000 0.411 140 I N -2.179 118.254 120.570 -0.227 0.000 3.239 140 I HA 0.662 4.835 4.170 0.006 0.000 0.314 140 I C -0.592 175.433 176.117 -0.154 0.000 1.126 140 I CA -0.927 60.291 61.300 -0.136 0.000 0.973 140 I CB 2.684 40.647 38.000 -0.063 0.000 1.252 140 I HN 0.542 nan 8.210 nan 0.000 0.463 141 E N 1.393 121.513 120.200 -0.133 0.000 2.400 141 E HA 0.421 4.775 4.350 0.006 0.000 0.285 141 E C -1.267 175.225 176.600 -0.179 0.000 1.005 141 E CA -0.773 55.534 56.400 -0.156 0.000 0.816 141 E CB 2.670 32.292 29.700 -0.130 0.000 1.220 141 E HN 0.685 nan 8.360 nan 0.000 0.426 142 V N 1.479 121.239 119.914 -0.256 0.000 3.178 142 V HA 0.166 4.290 4.120 0.006 0.000 0.306 142 V C 1.055 177.041 176.094 -0.180 0.000 1.107 142 V CA 0.204 62.295 62.300 -0.348 0.000 1.195 142 V CB 0.595 32.118 31.823 -0.501 0.000 0.993 142 V HN 0.808 nan 8.190 nan 0.000 0.493 143 S N 1.996 117.617 115.700 -0.131 0.000 2.700 143 S HA 0.013 4.487 4.470 0.006 0.000 0.250 143 S C 0.498 175.084 174.600 -0.023 0.000 1.355 143 S CA 0.550 58.721 58.200 -0.047 0.000 0.970 143 S CB 0.018 63.220 63.200 0.004 0.000 0.975 143 S HN 1.143 nan 8.310 nan 0.000 0.563 144 D N -1.459 118.944 120.400 0.005 0.000 2.538 144 D HA 0.324 4.967 4.640 0.006 0.000 0.241 144 D C 0.375 176.700 176.300 0.043 0.000 1.297 144 D CA 0.049 54.061 54.000 0.019 0.000 0.804 144 D CB -0.677 40.127 40.800 0.007 0.000 1.122 144 D HN 0.712 nan 8.370 nan 0.000 0.519 145 A N 0.829 123.682 122.820 0.054 0.000 2.561 145 A HA 0.208 4.531 4.320 0.006 0.000 0.234 145 A C 0.748 178.385 177.584 0.090 0.000 1.055 145 A CA 0.285 52.366 52.037 0.072 0.000 0.756 145 A CB 0.309 19.356 19.000 0.079 0.000 0.986 145 A HN 0.223 nan 8.150 nan 0.000 0.505 146 E N -0.026 120.229 120.200 0.091 0.000 2.606 146 E HA 0.091 4.444 4.350 0.006 0.000 0.224 146 E C -0.228 176.437 176.600 0.109 0.000 0.930 146 E CA -0.197 56.260 56.400 0.095 0.000 1.125 146 E CB 0.569 30.314 29.700 0.075 0.000 1.123 146 E HN 0.678 nan 8.360 nan 0.000 0.522 147 E N 0.762 121.038 120.200 0.126 0.000 2.227 147 E HA 0.251 4.605 4.350 0.006 0.000 0.268 147 E C 0.730 177.443 176.600 0.188 0.000 0.990 147 E CA -0.387 56.101 56.400 0.147 0.000 0.856 147 E CB 1.187 30.985 29.700 0.162 0.000 1.159 147 E HN -0.037 nan 8.360 nan 0.000 0.401 148 L N 1.617 122.952 121.223 0.188 0.000 2.353 148 L HA -0.118 4.226 4.340 0.006 0.000 0.220 148 L C 0.972 178.025 176.870 0.303 0.000 1.133 148 L CA 0.858 55.827 54.840 0.215 0.000 0.798 148 L CB -0.248 41.875 42.059 0.106 0.000 0.922 148 L HN 0.569 nan 8.230 nan 0.000 0.445 149 Y N 1.347 121.730 120.300 0.139 0.000 2.994 149 Y HA 0.089 4.642 4.550 0.004 0.000 0.393 149 Y C 1.036 177.035 175.900 0.164 0.000 1.118 149 Y CA -1.358 56.827 58.100 0.141 0.000 1.906 149 Y CB -0.256 38.254 38.460 0.084 0.000 1.925 149 Y HN 0.294 nan 8.280 nan 0.000 0.446 150 C N -0.672 118.686 119.300 0.097 0.000 2.548 150 C HA 0.522 4.986 4.460 0.006 0.000 0.412 150 C C -0.176 174.795 174.990 -0.032 0.000 1.588 150 C CA -1.188 57.836 59.018 0.009 0.000 1.861 150 C CB 0.671 28.467 27.740 0.094 0.000 1.983 150 C HN 0.513 nan 8.230 nan 0.000 0.497 151 N N 1.511 120.207 118.700 -0.006 0.000 2.439 151 N HA 0.523 5.267 4.740 0.006 0.000 0.249 151 N C -0.666 174.887 175.510 0.071 0.000 1.003 151 N CA 0.266 53.363 53.050 0.078 0.000 0.942 151 N CB 1.386 39.936 38.487 0.105 0.000 1.115 151 N HN 0.979 nan 8.380 nan 0.000 0.505 152 A N 3.288 126.012 122.820 -0.159 0.000 2.304 152 A HA 0.521 4.845 4.320 0.006 0.000 0.314 152 A C 0.089 177.415 177.584 -0.431 0.000 1.187 152 A CA -0.698 51.021 52.037 -0.532 0.000 0.810 152 A CB 0.512 18.560 19.000 -1.587 0.000 1.183 152 A HN 0.661 nan 8.150 nan 0.000 0.487 153 I N 3.541 123.878 120.570 -0.389 0.000 2.322 153 I HA 0.339 4.513 4.170 0.006 0.000 0.292 153 I C -0.323 175.479 176.117 -0.526 0.000 1.060 153 I CA 0.173 61.232 61.300 -0.402 0.000 1.309 153 I CB 0.494 38.395 38.000 -0.165 0.000 1.415 153 I HN 0.645 nan 8.210 nan 0.000 0.492 154 I N 6.540 126.794 120.570 -0.527 0.000 2.607 154 I HA 0.319 4.493 4.170 0.006 0.000 0.290 154 I C -1.542 174.250 176.117 -0.541 0.000 1.129 154 I CA -0.508 60.481 61.300 -0.518 0.000 1.042 154 I CB 1.760 39.473 38.000 -0.479 0.000 1.242 154 I HN 0.304 nan 8.210 nan 0.000 0.421 155 Y N 7.434 127.412 120.300 -0.537 0.000 2.593 155 Y HA 0.494 5.049 4.550 0.007 0.000 0.331 155 Y C -0.931 174.713 175.900 -0.426 0.000 0.986 155 Y CA -0.340 57.299 58.100 -0.768 0.000 1.262 155 Y CB 0.358 38.307 38.460 -0.852 0.000 1.098 155 Y HN 0.399 nan 8.280 nan 0.000 0.506 156 Y N 2.944 123.230 120.300 -0.023 0.000 2.605 156 Y HA 0.440 4.993 4.550 0.006 0.000 0.343 156 Y C -2.238 173.657 175.900 -0.009 0.000 1.036 156 Y CA -3.201 54.854 58.100 -0.074 0.000 1.065 156 Y CB 2.821 41.259 38.460 -0.037 0.000 1.288 156 Y HN 0.270 nan 8.280 nan 0.000 0.481 157 P HA 0.102 nan 4.420 nan 0.000 0.256 157 P C -0.873 176.569 177.300 0.237 0.000 1.689 157 P CA -0.096 63.175 63.100 0.285 0.000 1.124 157 P CB -0.055 31.760 31.700 0.192 0.000 1.766 158 D N 2.419 122.983 120.400 0.272 0.000 2.363 158 D HA -0.082 4.562 4.640 0.006 0.000 0.220 158 D C 0.822 177.154 176.300 0.053 0.000 0.994 158 D CA 0.512 54.593 54.000 0.136 0.000 0.890 158 D CB 0.010 40.890 40.800 0.134 0.000 0.906 158 D HN 0.380 nan 8.370 nan 0.000 0.530 159 R N -0.830 119.696 120.500 0.044 0.000 3.217 159 R HA 0.373 4.716 4.340 0.006 0.000 0.261 159 R C -1.379 174.825 176.300 -0.159 0.000 1.028 159 R CA -1.334 54.685 56.100 -0.135 0.000 0.895 159 R CB 0.423 30.536 30.300 -0.312 0.000 1.487 159 R HN -0.144 nan 8.270 nan 0.000 0.419 160 K N 0.762 121.004 120.400 -0.263 0.000 2.312 160 K HA 0.408 4.731 4.320 0.006 0.000 0.287 160 K C -1.147 175.198 176.600 -0.425 0.000 1.062 160 K CA -0.081 56.081 56.287 -0.210 0.000 0.934 160 K CB 0.406 32.816 32.500 -0.150 0.000 1.027 160 K HN 0.204 nan 8.250 nan 0.000 0.478 161 F N 2.440 122.332 119.950 -0.096 0.000 2.556 161 F HA 0.300 4.830 4.527 0.005 0.000 0.327 161 F C -1.143 174.497 175.800 -0.266 0.000 1.059 161 F CA -2.062 55.785 58.000 -0.255 0.000 0.953 161 F CB 1.915 40.746 39.000 -0.281 0.000 1.227 161 F HN 0.495 nan 8.300 nan 0.000 0.478 162 P HA 0.087 nan 4.420 nan 0.000 0.251 162 P C 0.022 177.346 177.300 0.040 0.000 1.223 162 P CA 0.244 63.293 63.100 -0.085 0.000 0.796 162 P CB 0.035 31.670 31.700 -0.107 0.000 1.068 163 F N 1.425 121.486 119.950 0.185 0.000 2.657 163 F HA -0.064 4.466 4.527 0.005 0.000 0.347 163 F C 2.200 178.032 175.800 0.053 0.000 1.180 163 F CA 0.024 58.075 58.000 0.086 0.000 1.383 163 F CB 0.508 39.514 39.000 0.011 0.000 1.077 163 F HN -0.181 nan 8.300 nan 0.000 0.622 164 K N 1.276 121.686 120.400 0.018 0.000 2.418 164 K HA 0.044 4.367 4.320 0.006 0.000 0.195 164 K C -0.055 176.511 176.600 -0.057 0.000 1.035 164 K CA 0.419 56.505 56.287 -0.335 0.000 1.003 164 K CB 0.275 32.118 32.500 -1.096 0.000 0.793 164 K HN 0.798 nan 8.250 nan 0.000 0.494 165 R N -0.635 119.897 120.500 0.052 0.000 3.197 165 R HA 0.178 4.521 4.340 0.006 0.000 0.261 165 R C -1.936 174.405 176.300 0.069 0.000 1.015 165 R CA -0.611 55.530 56.100 0.069 0.000 0.949 165 R CB 0.380 30.707 30.300 0.045 0.000 1.256 165 R HN -0.059 nan 8.270 nan 0.000 0.514 166 M N 2.842 122.466 119.600 0.039 0.000 2.321 166 M HA 0.599 5.083 4.480 0.006 0.000 0.315 166 M C -0.723 175.509 176.300 -0.113 0.000 1.052 166 M CA -0.894 54.378 55.300 -0.048 0.000 0.936 166 M CB 2.288 34.879 32.600 -0.016 0.000 1.639 166 M HN 0.512 nan 8.290 nan 0.000 0.433 167 R N 3.545 123.904 120.500 -0.234 0.000 2.744 167 R HA 0.785 5.128 4.340 0.006 0.000 0.279 167 R C -1.408 174.571 176.300 -0.535 0.000 0.977 167 R CA -0.729 55.120 56.100 -0.418 0.000 0.906 167 R CB 2.385 32.409 30.300 -0.460 0.000 1.197 167 R HN 0.748 nan 8.270 nan 0.000 0.463 168 I N 1.948 122.136 120.570 -0.637 0.000 2.588 168 I HA 0.210 4.383 4.170 0.006 0.000 0.278 168 I C -0.035 175.839 176.117 -0.405 0.000 1.144 168 I CA -0.236 60.758 61.300 -0.510 0.000 1.074 168 I CB 1.154 38.873 38.000 -0.467 0.000 1.235 168 I HN 0.532 nan 8.210 nan 0.000 0.472 169 F N 2.688 122.658 119.950 0.033 0.000 2.698 169 F HA 0.261 4.791 4.527 0.005 0.000 0.295 169 F C 1.918 177.823 175.800 0.174 0.000 1.124 169 F CA 0.614 58.695 58.000 0.135 0.000 1.426 169 F CB 0.482 39.616 39.000 0.222 0.000 1.120 169 F HN 0.706 nan 8.300 nan 0.000 0.583 170 G N 1.031 110.053 108.800 0.370 0.000 2.212 170 G HA2 -0.197 3.766 3.960 0.006 0.000 0.255 170 G HA3 -0.197 3.766 3.960 0.006 0.000 0.255 170 G C 0.024 175.097 174.900 0.289 0.000 1.062 170 G CA 0.323 45.632 45.100 0.348 0.000 0.815 170 G HN 0.416 nan 8.290 nan 0.000 0.497 171 S N -1.040 114.819 115.700 0.266 0.000 2.609 171 S HA 0.747 5.221 4.470 0.006 0.000 0.250 171 S C 1.186 175.800 174.600 0.022 0.000 1.112 171 S CA 0.636 58.910 58.200 0.122 0.000 1.102 171 S CB 0.724 63.986 63.200 0.104 0.000 1.124 171 S HN 1.748 nan 8.310 nan 0.000 0.460 172 A N 4.988 127.783 122.820 -0.041 0.000 1.842 172 A HA 0.123 4.447 4.320 0.006 0.000 0.217 172 A C 2.458 179.855 177.584 -0.312 0.000 1.206 172 A CA 2.222 54.172 52.037 -0.145 0.000 0.630 172 A CB -1.663 17.247 19.000 -0.151 0.000 0.839 172 A HN 1.707 nan 8.150 nan 0.000 0.447 173 A N -1.497 121.188 122.820 -0.225 0.000 1.969 173 A HA -0.277 4.046 4.320 0.006 0.000 0.223 173 A C 2.225 179.602 177.584 -0.345 0.000 1.218 173 A CA 3.031 54.932 52.037 -0.226 0.000 0.667 173 A CB -1.482 17.459 19.000 -0.099 0.000 0.826 173 A HN 0.563 nan 8.150 nan 0.000 0.472 174 T N -1.117 113.206 114.554 -0.385 0.000 3.044 174 T HA 0.043 4.397 4.350 0.006 0.000 0.255 174 T C 1.553 175.586 174.700 -1.111 0.000 1.073 174 T CA 1.058 62.776 62.100 -0.636 0.000 1.125 174 T CB -0.030 68.541 68.868 -0.495 0.000 0.908 174 T HN 0.684 nan 8.240 nan 0.000 0.480 175 E N 0.849 120.585 120.200 -0.773 0.000 2.358 175 E HA 0.137 4.490 4.350 0.006 0.000 0.195 175 E C 1.770 178.015 176.600 -0.592 0.000 1.010 175 E CA 0.273 56.294 56.400 -0.632 0.000 0.856 175 E CB -0.110 29.592 29.700 0.003 0.000 0.795 175 E HN 0.395 nan 8.360 nan 0.000 0.504 176 L N -0.002 120.757 121.223 -0.773 0.000 2.131 176 L HA -0.135 4.209 4.340 0.006 0.000 0.206 176 L C 2.168 178.821 176.870 -0.362 0.000 1.087 176 L CA 0.561 55.011 54.840 -0.650 0.000 0.767 176 L CB -0.086 41.597 42.059 -0.626 0.000 0.917 176 L HN 0.306 nan 8.230 nan 0.000 0.441 177 C N -0.835 118.098 119.300 -0.611 0.000 2.432 177 C HA -0.109 4.355 4.460 0.006 0.000 0.280 177 C C 2.478 177.283 174.990 -0.309 0.000 1.353 177 C CA 0.135 58.688 59.018 -0.776 0.000 1.766 177 C CB -1.187 25.382 27.740 -1.953 0.000 1.924 177 C HN 0.436 nan 8.230 nan 0.000 0.509 178 F N -0.281 119.558 119.950 -0.185 0.000 2.451 178 F HA -0.053 4.479 4.527 0.008 0.000 0.299 178 F C 2.171 178.106 175.800 0.225 0.000 1.101 178 F CA 0.754 58.817 58.000 0.105 0.000 1.436 178 F CB -0.341 38.813 39.000 0.257 0.000 1.074 178 F HN 0.300 nan 8.300 nan 0.000 0.553 179 F N 0.547 120.588 119.950 0.152 0.000 2.383 179 F HA 0.217 4.747 4.527 0.005 0.000 0.287 179 F C 2.269 178.089 175.800 0.033 0.000 1.069 179 F CA 0.828 58.900 58.000 0.120 0.000 1.402 179 F CB -0.477 38.578 39.000 0.092 0.000 1.116 179 F HN -0.151 nan 8.300 nan 0.000 0.549 180 A N 1.001 123.711 122.820 -0.184 0.000 1.873 180 A HA -0.301 4.022 4.320 0.006 0.000 0.218 180 A C 1.951 179.392 177.584 -0.238 0.000 1.193 180 A CA 2.155 54.019 52.037 -0.288 0.000 0.629 180 A CB -1.384 17.506 19.000 -0.183 0.000 0.826 180 A HN 0.635 nan 8.150 nan 0.000 0.447 181 D N -0.942 119.414 120.400 -0.073 0.000 2.378 181 D HA 0.125 4.768 4.640 0.006 0.000 0.227 181 D C 1.204 177.480 176.300 -0.040 0.000 1.012 181 D CA 1.177 55.184 54.000 0.011 0.000 0.905 181 D CB -0.831 40.095 40.800 0.211 0.000 0.895 181 D HN 0.916 nan 8.370 nan 0.000 0.532 182 G N 0.302 109.040 108.800 -0.103 0.000 2.187 182 G HA2 -0.385 3.579 3.960 0.006 0.000 0.261 182 G HA3 -0.385 3.579 3.960 0.006 0.000 0.261 182 G C 1.193 176.098 174.900 0.009 0.000 1.000 182 G CA 0.754 45.804 45.100 -0.085 0.000 0.718 182 G HN 0.368 nan 8.290 nan 0.000 0.519 183 S N -1.010 114.731 115.700 0.068 0.000 2.387 183 S HA 0.076 4.550 4.470 0.006 0.000 0.230 183 S C 0.876 175.344 174.600 -0.219 0.000 1.035 183 S CA 1.139 59.312 58.200 -0.045 0.000 1.014 183 S CB -0.114 63.088 63.200 0.002 0.000 0.836 183 S HN 0.470 nan 8.310 nan 0.000 0.466 184 F N 0.860 120.886 119.950 0.126 0.000 2.523 184 F HA 0.358 4.888 4.527 0.005 0.000 0.329 184 F C 1.034 176.948 175.800 0.191 0.000 1.061 184 F CA -1.133 56.956 58.000 0.148 0.000 0.967 184 F CB 1.032 40.160 39.000 0.213 0.000 1.218 184 F HN -0.095 nan 8.300 nan 0.000 0.480 185 D N 0.196 120.786 120.400 0.317 0.000 2.305 185 D HA 0.035 4.679 4.640 0.006 0.000 0.206 185 D C 0.232 176.794 176.300 0.437 0.000 0.974 185 D CA 0.843 55.021 54.000 0.297 0.000 0.871 185 D CB 0.232 41.126 40.800 0.158 0.000 0.947 185 D HN 0.365 nan 8.370 nan 0.000 0.516 186 C N -0.586 118.864 119.300 0.250 0.000 2.880 186 C HA 0.721 5.185 4.460 0.006 0.000 0.320 186 C C -1.285 173.594 174.990 -0.184 0.000 1.176 186 C CA -1.368 57.612 59.018 -0.064 0.000 1.390 186 C CB 0.475 28.118 27.740 -0.161 0.000 1.846 186 C HN 0.073 nan 8.230 nan 0.000 0.478 187 F N 4.171 123.773 119.950 -0.579 0.000 2.403 187 F HA 0.799 5.330 4.527 0.005 0.000 0.355 187 F C -1.042 174.516 175.800 -0.403 0.000 1.119 187 F CA -0.893 56.846 58.000 -0.435 0.000 1.007 187 F CB 0.952 39.712 39.000 -0.401 0.000 1.194 187 F HN 0.681 nan 8.300 nan 0.000 0.443 188 L N 6.200 126.909 121.223 -0.857 0.000 2.343 188 L HA 0.364 4.708 4.340 0.006 0.000 0.278 188 L C -0.723 175.707 176.870 -0.733 0.000 0.996 188 L CA -0.490 53.959 54.840 -0.650 0.000 0.831 188 L CB 1.629 43.406 42.059 -0.470 0.000 1.232 188 L HN 0.468 nan 8.230 nan 0.000 0.413 189 D N 5.125 125.201 120.400 -0.540 0.000 2.514 189 D HA 0.193 4.837 4.640 0.006 0.000 0.267 189 D C 0.232 176.401 176.300 -0.218 0.000 1.165 189 D CA -0.217 53.553 54.000 -0.384 0.000 0.958 189 D CB 0.843 41.436 40.800 -0.346 0.000 0.992 189 D HN 0.509 nan 8.370 nan 0.000 0.506 190 I N 0.019 120.481 120.570 -0.180 0.000 3.595 190 I HA 0.378 4.552 4.170 0.006 0.000 0.336 190 I C -0.021 176.068 176.117 -0.046 0.000 1.402 190 I CA -0.611 60.633 61.300 -0.093 0.000 1.223 190 I CB -0.258 37.704 38.000 -0.062 0.000 1.455 190 I HN -0.223 nan 8.210 nan 0.000 0.456 191 R N 2.852 123.310 120.500 -0.070 0.000 2.421 191 R HA 0.213 4.557 4.340 0.006 0.000 0.305 191 R C -1.380 174.915 176.300 -0.008 0.000 1.039 191 R CA -0.897 55.187 56.100 -0.027 0.000 1.003 191 R CB 0.525 30.789 30.300 -0.060 0.000 0.959 191 R HN 0.205 nan 8.270 nan 0.000 0.427 192 P HA -0.165 nan 4.420 nan 0.000 0.215 192 P C 0.185 177.488 177.300 0.005 0.000 1.163 192 P CA 1.212 64.321 63.100 0.016 0.000 0.894 192 P CB 0.077 31.794 31.700 0.029 0.000 0.791 193 G N 0.675 109.479 108.800 0.007 0.000 2.356 193 G HA2 0.049 4.013 3.960 0.006 0.000 0.273 193 G HA3 0.049 4.013 3.960 0.006 0.000 0.273 193 G C -0.419 174.470 174.900 -0.019 0.000 1.213 193 G CA -0.368 44.731 45.100 -0.002 0.000 0.955 193 G HN 0.090 nan 8.290 nan 0.000 0.454 194 K N 3.381 123.767 120.400 -0.024 0.000 2.161 194 K HA 0.003 4.326 4.320 0.006 0.000 0.260 194 K C 1.413 177.983 176.600 -0.051 0.000 1.158 194 K CA 0.196 56.459 56.287 -0.040 0.000 1.172 194 K CB 0.115 32.595 32.500 -0.034 0.000 0.917 194 K HN 0.550 nan 8.250 nan 0.000 0.410 195 M N 1.636 121.196 119.600 -0.066 0.000 2.429 195 M HA -0.009 4.474 4.480 0.006 0.000 0.265 195 M C 0.424 176.666 176.300 -0.097 0.000 1.120 195 M CA 0.227 55.484 55.300 -0.070 0.000 1.173 195 M CB 0.098 32.656 32.600 -0.070 0.000 1.343 195 M HN 0.366 nan 8.290 nan 0.000 0.464 196 L N 1.458 122.606 121.223 -0.125 0.000 2.483 196 L HA 0.011 4.354 4.340 0.006 0.000 0.276 196 L C 0.494 177.269 176.870 -0.159 0.000 1.213 196 L CA 1.021 55.776 54.840 -0.142 0.000 0.843 196 L CB 0.188 42.163 42.059 -0.140 0.000 1.107 196 L HN 0.124 nan 8.230 nan 0.000 0.487 197 R N 2.371 122.739 120.500 -0.220 0.000 2.873 197 R HA 0.272 4.616 4.340 0.006 0.000 0.264 197 R C 0.878 176.898 176.300 -0.468 0.000 1.026 197 R CA -1.016 54.855 56.100 -0.383 0.000 1.002 197 R CB 1.262 31.239 30.300 -0.540 0.000 1.174 197 R HN 0.548 nan 8.270 nan 0.000 0.488 198 I N 1.462 121.702 120.570 -0.550 0.000 2.335 198 I HA -0.297 3.876 4.170 0.006 0.000 0.251 198 I C 1.487 177.370 176.117 -0.390 0.000 1.129 198 I CA 1.726 62.770 61.300 -0.427 0.000 1.402 198 I CB -0.069 37.668 38.000 -0.438 0.000 1.069 198 I HN 0.637 nan 8.210 nan 0.000 0.424 199 Y N -1.403 118.778 120.300 -0.200 0.000 2.544 199 Y HA 0.143 4.696 4.550 0.006 0.000 0.286 199 Y C 1.852 177.672 175.900 -0.132 0.000 1.141 199 Y CA 0.033 58.020 58.100 -0.188 0.000 1.299 199 Y CB -1.454 36.918 38.460 -0.147 0.000 1.030 199 Y HN 0.138 nan 8.280 nan 0.000 0.543 200 D N 0.889 121.310 120.400 0.034 0.000 2.162 200 D HA 0.031 4.674 4.640 0.006 0.000 0.205 200 D C 2.082 178.332 176.300 -0.083 0.000 0.964 200 D CA 1.466 55.462 54.000 -0.008 0.000 0.847 200 D CB -0.111 40.664 40.800 -0.041 0.000 0.988 200 D HN 0.460 nan 8.370 nan 0.000 0.480 201 A N 0.704 123.458 122.820 -0.110 0.000 2.044 201 A HA 0.370 4.693 4.320 0.006 0.000 0.213 201 A C 2.153 179.699 177.584 -0.064 0.000 1.169 201 A CA 1.036 53.014 52.037 -0.099 0.000 0.724 201 A CB -0.185 18.767 19.000 -0.081 0.000 0.840 201 A HN 0.157 nan 8.150 nan 0.000 0.463 202 A N 0.654 123.430 122.820 -0.074 0.000 1.841 202 A HA 0.063 4.387 4.320 0.006 0.000 0.216 202 A C 2.510 180.124 177.584 0.051 0.000 1.199 202 A CA 2.403 54.435 52.037 -0.009 0.000 0.621 202 A CB -1.280 17.644 19.000 -0.127 0.000 0.835 202 A HN 1.124 nan 8.150 nan 0.000 0.445 203 A N -0.845 121.985 122.820 0.016 0.000 1.940 203 A HA 0.094 4.418 4.320 0.006 0.000 0.219 203 A C 2.386 179.983 177.584 0.022 0.000 1.176 203 A CA 2.121 54.177 52.037 0.032 0.000 0.631 203 A CB -1.383 17.634 19.000 0.028 0.000 0.814 203 A HN 0.801 nan 8.150 nan 0.000 0.446 204 G N -0.506 108.266 108.800 -0.048 0.000 2.414 204 G HA2 -0.087 3.876 3.960 0.006 0.000 0.215 204 G HA3 -0.087 3.876 3.960 0.006 0.000 0.215 204 G C 1.530 176.406 174.900 -0.041 0.000 1.188 204 G CA 1.218 46.247 45.100 -0.118 0.000 0.783 204 G HN 0.303 nan 8.290 nan 0.000 0.537 205 V N 0.409 120.329 119.914 0.010 0.000 2.252 205 V HA -0.197 3.927 4.120 0.006 0.000 0.249 205 V C 2.365 178.529 176.094 0.115 0.000 1.056 205 V CA 2.086 64.427 62.300 0.068 0.000 1.022 205 V CB -0.737 31.142 31.823 0.093 0.000 0.641 205 V HN 0.327 nan 8.190 nan 0.000 0.445 206 F N 0.044 120.002 119.950 0.013 0.000 2.069 206 F HA -0.214 4.316 4.527 0.006 0.000 0.298 206 F C 2.224 178.017 175.800 -0.012 0.000 1.113 206 F CA 1.854 59.866 58.000 0.020 0.000 1.214 206 F CB -0.218 38.801 39.000 0.032 0.000 0.978 206 F HN 0.013 nan 8.300 nan 0.000 0.474 207 I N -0.378 120.280 120.570 0.146 0.000 2.226 207 I HA -0.339 3.835 4.170 0.006 0.000 0.245 207 I C 2.544 178.619 176.117 -0.069 0.000 1.100 207 I CA 1.344 62.659 61.300 0.025 0.000 1.374 207 I CB -0.754 37.237 38.000 -0.014 0.000 1.057 207 I HN 0.236 nan 8.210 nan 0.000 0.413 208 A N -0.098 122.692 122.820 -0.049 0.000 1.930 208 A HA -0.170 4.154 4.320 0.006 0.000 0.215 208 A C 2.164 179.719 177.584 -0.049 0.000 1.176 208 A CA 1.107 53.115 52.037 -0.049 0.000 0.632 208 A CB -0.471 18.599 19.000 0.116 0.000 0.819 208 A HN 0.364 nan 8.150 nan 0.000 0.445 209 E N -0.097 120.081 120.200 -0.037 0.000 2.160 209 E HA -0.181 4.173 4.350 0.006 0.000 0.195 209 E C 1.745 178.253 176.600 -0.153 0.000 0.991 209 E CA 1.146 57.504 56.400 -0.070 0.000 0.810 209 E CB 0.008 29.649 29.700 -0.098 0.000 0.742 209 E HN 0.406 nan 8.360 nan 0.000 0.466 210 K N -0.380 119.887 120.400 -0.222 0.000 2.228 210 K HA 0.023 4.347 4.320 0.006 0.000 0.202 210 K C 1.874 178.368 176.600 -0.177 0.000 1.051 210 K CA 0.737 56.887 56.287 -0.228 0.000 0.960 210 K CB 0.193 32.535 32.500 -0.263 0.000 0.743 210 K HN 0.032 nan 8.250 nan 0.000 0.458 211 A N 0.458 123.176 122.820 -0.171 0.000 2.168 211 A HA 0.102 4.426 4.320 0.006 0.000 0.215 211 A C 1.476 178.956 177.584 -0.174 0.000 1.152 211 A CA 1.481 53.406 52.037 -0.186 0.000 0.716 211 A CB -0.166 18.706 19.000 -0.213 0.000 0.794 211 A HN 0.420 nan 8.150 nan 0.000 0.465 212 G N -2.489 106.226 108.800 -0.142 0.000 2.296 212 G HA2 0.056 4.019 3.960 0.006 0.000 0.188 212 G HA3 0.056 4.019 3.960 0.006 0.000 0.188 212 G C 0.743 175.606 174.900 -0.063 0.000 1.000 212 G CA 0.012 45.050 45.100 -0.102 0.000 0.672 212 G HN 1.337 nan 8.290 nan 0.000 0.483 213 G N 0.320 109.072 108.800 -0.081 0.000 2.474 213 G HA2 0.378 4.342 3.960 0.006 0.000 0.233 213 G HA3 0.378 4.342 3.960 0.006 0.000 0.233 213 G C 0.029 175.015 174.900 0.143 0.000 1.278 213 G CA 0.765 45.913 45.100 0.079 0.000 0.861 213 G HN 0.664 nan 8.290 nan 0.000 0.567 214 K N 0.703 121.253 120.400 0.250 0.000 2.307 214 K HA 0.535 4.858 4.320 0.006 0.000 0.263 214 K C -1.110 175.664 176.600 0.290 0.000 0.973 214 K CA -0.650 55.738 56.287 0.169 0.000 0.846 214 K CB 1.492 34.026 32.500 0.056 0.000 1.100 214 K HN 0.232 nan 8.250 nan 0.000 0.438 215 V N 3.577 123.603 119.914 0.187 0.000 2.577 215 V HA 0.488 4.611 4.120 0.006 0.000 0.303 215 V C -0.543 175.650 176.094 0.165 0.000 1.042 215 V CA -0.695 61.719 62.300 0.191 0.000 0.872 215 V CB 1.508 33.413 31.823 0.137 0.000 0.998 215 V HN 1.025 nan 8.190 nan 0.000 0.423 216 T N -0.010 114.670 114.554 0.210 0.000 2.864 216 T HA 0.687 5.041 4.350 0.006 0.000 0.299 216 T C -0.525 174.233 174.700 0.098 0.000 1.166 216 T CA -0.763 61.432 62.100 0.159 0.000 1.007 216 T CB 2.259 71.261 68.868 0.224 0.000 1.219 216 T HN 0.546 nan 8.240 nan 0.000 0.506 217 E N 0.007 120.247 120.200 0.067 0.000 2.435 217 E HA 0.162 4.516 4.350 0.006 0.000 0.256 217 E C 1.094 177.714 176.600 0.033 0.000 1.245 217 E CA -0.583 55.839 56.400 0.037 0.000 0.989 217 E CB 0.116 29.833 29.700 0.028 0.000 0.983 217 E HN 0.611 nan 8.360 nan 0.000 0.480 218 L N 1.468 122.697 121.223 0.010 0.000 2.043 218 L HA -0.189 4.154 4.340 0.006 0.000 0.212 218 L C 1.363 178.246 176.870 0.021 0.000 1.075 218 L CA 2.682 57.522 54.840 -0.000 0.000 0.752 218 L CB -0.751 41.304 42.059 -0.006 0.000 0.891 218 L HN 0.757 nan 8.230 nan 0.000 0.432 219 D N -1.878 118.541 120.400 0.032 0.000 2.323 219 D HA 0.115 4.758 4.640 0.006 0.000 0.209 219 D C 1.682 178.020 176.300 0.065 0.000 0.973 219 D CA 0.922 54.946 54.000 0.041 0.000 0.874 219 D CB -0.187 40.632 40.800 0.030 0.000 0.930 219 D HN 0.431 nan 8.370 nan 0.000 0.521 220 G N -0.049 108.801 108.800 0.082 0.000 2.211 220 G HA2 -0.241 3.723 3.960 0.006 0.000 0.201 220 G HA3 -0.241 3.723 3.960 0.006 0.000 0.201 220 G C -0.091 174.848 174.900 0.065 0.000 0.997 220 G CA -0.175 44.992 45.100 0.111 0.000 0.652 220 G HN 0.390 nan 8.290 nan 0.000 0.500 221 E N 1.239 121.468 120.200 0.048 0.000 2.467 221 E HA 0.316 4.670 4.350 0.006 0.000 0.264 221 E C 0.850 177.473 176.600 0.038 0.000 1.020 221 E CA 0.676 57.097 56.400 0.035 0.000 0.945 221 E CB 0.677 30.394 29.700 0.028 0.000 0.942 221 E HN 0.332 nan 8.360 nan 0.000 0.449 222 S N 1.852 117.570 115.700 0.030 0.000 2.579 222 S HA 0.036 4.510 4.470 0.006 0.000 0.275 222 S C 0.821 175.446 174.600 0.042 0.000 1.345 222 S CA -0.490 57.731 58.200 0.034 0.000 1.031 222 S CB 0.380 63.596 63.200 0.027 0.000 0.892 222 S HN 0.484 nan 8.310 nan 0.000 0.529 223 L N 3.937 125.191 121.223 0.053 0.000 2.592 223 L HA 0.263 4.607 4.340 0.006 0.000 0.227 223 L C 2.419 179.330 176.870 0.069 0.000 1.127 223 L CA 0.308 55.184 54.840 0.060 0.000 0.884 223 L CB -0.657 41.444 42.059 0.070 0.000 1.065 223 L HN 0.904 nan 8.230 nan 0.000 0.457 224 G N 0.166 109.003 108.800 0.062 0.000 2.470 224 G HA2 -0.248 3.716 3.960 0.006 0.000 0.220 224 G HA3 -0.248 3.716 3.960 0.006 0.000 0.220 224 G C 1.279 176.208 174.900 0.047 0.000 1.121 224 G CA 0.488 45.627 45.100 0.065 0.000 0.766 224 G HN 0.326 nan 8.290 nan 0.000 0.553 225 N N -0.048 118.675 118.700 0.038 0.000 2.422 225 N HA 0.059 4.803 4.740 0.006 0.000 0.181 225 N C 0.412 175.941 175.510 0.032 0.000 1.080 225 N CA 0.077 53.141 53.050 0.023 0.000 0.893 225 N CB 0.119 38.615 38.487 0.016 0.000 0.973 225 N HN -0.073 nan 8.380 nan 0.000 0.456 226 K N 1.730 122.164 120.400 0.056 0.000 2.440 226 K HA -0.055 4.269 4.320 0.006 0.000 0.275 226 K C -0.034 176.643 176.600 0.128 0.000 1.082 226 K CA 0.696 57.029 56.287 0.077 0.000 1.135 226 K CB -0.075 32.480 32.500 0.091 0.000 0.864 226 K HN 0.182 nan 8.250 nan 0.000 0.479 227 K N 2.364 122.826 120.400 0.104 0.000 2.138 227 K HA 0.267 4.591 4.320 0.006 0.000 0.263 227 K C 0.044 176.792 176.600 0.247 0.000 0.965 227 K CA -0.575 55.788 56.287 0.128 0.000 0.868 227 K CB 0.817 33.334 32.500 0.030 0.000 1.083 227 K HN 0.375 nan 8.250 nan 0.000 0.443 228 F N 3.810 123.716 119.950 -0.074 0.000 2.677 228 F HA -0.057 4.474 4.527 0.006 0.000 0.358 228 F C 0.546 176.372 175.800 0.044 0.000 1.266 228 F CA -0.033 57.964 58.000 -0.005 0.000 1.262 228 F CB -0.287 38.745 39.000 0.053 0.000 1.684 228 F HN 0.630 nan 8.300 nan 0.000 0.671 229 D N -0.218 120.242 120.400 0.100 0.000 2.812 229 D HA 0.207 4.851 4.640 0.006 0.000 0.318 229 D C 0.512 176.812 176.300 0.000 0.000 1.234 229 D CA -0.682 53.368 54.000 0.085 0.000 0.989 229 D CB 0.572 41.421 40.800 0.082 0.000 1.442 229 D HN -0.152 nan 8.370 nan 0.000 0.537 230 M N -0.336 119.280 119.600 0.027 0.000 2.506 230 M HA 0.045 4.528 4.480 0.006 0.000 0.260 230 M C 1.137 177.420 176.300 -0.028 0.000 1.104 230 M CA 1.148 56.456 55.300 0.014 0.000 1.112 230 M CB -0.701 31.934 32.600 0.057 0.000 1.401 230 M HN 0.528 nan 8.290 nan 0.000 0.473 231 Q N -1.220 118.565 119.800 -0.025 0.000 2.350 231 Q HA 0.172 4.516 4.340 0.006 0.000 0.225 231 Q C 0.435 176.404 176.000 -0.051 0.000 0.878 231 Q CA -0.010 55.775 55.803 -0.030 0.000 0.935 231 Q CB 0.432 29.165 28.738 -0.008 0.000 1.099 231 Q HN 0.208 nan 8.270 nan 0.000 0.527 232 E N 1.968 122.129 120.200 -0.064 0.000 2.408 232 E HA 0.177 4.530 4.350 0.006 0.000 0.259 232 E C -0.232 176.309 176.600 -0.099 0.000 1.110 232 E CA 0.209 56.570 56.400 -0.065 0.000 0.929 232 E CB 0.666 30.335 29.700 -0.052 0.000 0.971 232 E HN 0.019 nan 8.360 nan 0.000 0.438 233 R N 1.582 122.035 120.500 -0.078 0.000 2.673 233 R HA 0.553 4.897 4.340 0.006 0.000 0.281 233 R C -0.706 175.553 176.300 -0.068 0.000 0.991 233 R CA -0.720 55.330 56.100 -0.083 0.000 0.896 233 R CB 1.011 31.275 30.300 -0.061 0.000 1.201 233 R HN 0.375 nan 8.270 nan 0.000 0.457 234 L N 1.481 122.659 121.223 -0.076 0.000 2.401 234 L HA 0.527 4.871 4.340 0.006 0.000 0.266 234 L C -0.084 176.752 176.870 -0.057 0.000 0.991 234 L CA -1.049 53.758 54.840 -0.054 0.000 0.818 234 L CB 2.185 44.214 42.059 -0.049 0.000 1.321 234 L HN 0.342 nan 8.230 nan 0.000 0.413 235 N N 2.510 121.184 118.700 -0.042 0.000 2.508 235 N HA 0.651 5.395 4.740 0.006 0.000 0.285 235 N C -1.006 174.483 175.510 -0.036 0.000 1.144 235 N CA -0.347 52.672 53.050 -0.051 0.000 0.978 235 N CB 2.569 41.030 38.487 -0.043 0.000 1.180 235 N HN 0.465 nan 8.380 nan 0.000 0.484 236 I N 1.633 122.171 120.570 -0.053 0.000 2.534 236 I HA 0.135 4.309 4.170 0.006 0.000 0.286 236 I C -0.827 175.242 176.117 -0.079 0.000 1.094 236 I CA -0.662 60.629 61.300 -0.015 0.000 1.055 236 I CB 2.101 40.149 38.000 0.081 0.000 1.225 236 I HN 0.041 nan 8.210 nan 0.000 0.435 237 V N 5.590 125.447 119.914 -0.094 0.000 2.259 237 V HA 0.513 4.637 4.120 0.006 0.000 0.267 237 V C 0.549 176.470 176.094 -0.288 0.000 1.051 237 V CA -0.424 61.735 62.300 -0.235 0.000 0.830 237 V CB 0.979 32.627 31.823 -0.291 0.000 1.080 237 V HN 0.769 nan 8.190 nan 0.000 0.467 238 A N 3.806 126.443 122.820 -0.306 0.000 2.305 238 A HA 0.996 5.319 4.320 0.006 0.000 0.322 238 A C 0.113 177.343 177.584 -0.591 0.000 1.187 238 A CA 0.106 51.912 52.037 -0.385 0.000 0.825 238 A CB 1.297 19.939 19.000 -0.596 0.000 1.164 238 A HN 1.474 nan 8.150 nan 0.000 0.498 239 A N 2.448 125.268 122.820 0.001 0.000 2.583 239 A HA 0.583 4.906 4.320 0.006 0.000 0.292 239 A C -0.499 177.382 177.584 0.494 0.000 1.045 239 A CA -0.573 51.631 52.037 0.277 0.000 0.672 239 A CB 0.418 19.457 19.000 0.067 0.000 1.283 239 A HN 1.571 nan 8.150 nan 0.000 0.419 240 N N 1.104 120.047 118.700 0.404 0.000 2.340 240 N HA 0.059 4.802 4.740 0.006 0.000 0.236 240 N C 0.690 176.316 175.510 0.194 0.000 1.296 240 N CA 0.523 53.710 53.050 0.227 0.000 0.896 240 N CB 0.318 38.881 38.487 0.127 0.000 1.127 240 N HN 0.605 nan 8.380 nan 0.000 0.442 241 E N 0.694 120.964 120.200 0.118 0.000 2.108 241 E HA -0.261 4.093 4.350 0.006 0.000 0.203 241 E C 1.141 177.798 176.600 0.095 0.000 1.022 241 E CA 1.699 58.146 56.400 0.078 0.000 0.823 241 E CB -0.217 29.506 29.700 0.037 0.000 0.744 241 E HN 0.636 nan 8.360 nan 0.000 0.456 242 K N 0.227 120.684 120.400 0.095 0.000 2.062 242 K HA -0.054 4.270 4.320 0.006 0.000 0.205 242 K C 2.290 178.961 176.600 0.118 0.000 1.051 242 K CA 0.365 56.706 56.287 0.090 0.000 0.941 242 K CB -0.460 32.084 32.500 0.074 0.000 0.719 242 K HN 0.103 nan 8.250 nan 0.000 0.440 243 L N 1.317 122.626 121.223 0.144 0.000 2.072 243 L HA -0.094 4.250 4.340 0.006 0.000 0.205 243 L C 2.465 179.436 176.870 0.169 0.000 1.079 243 L CA 1.773 56.704 54.840 0.150 0.000 0.752 243 L CB -0.917 41.236 42.059 0.157 0.000 0.906 243 L HN 0.283 nan 8.230 nan 0.000 0.436 244 H N 0.778 119.900 119.070 0.087 0.000 2.267 244 H HA -0.142 4.418 4.556 0.006 0.000 0.291 244 H C -0.672 174.690 175.328 0.056 0.000 1.094 244 H CA 2.686 58.774 56.048 0.066 0.000 1.227 244 H CB -1.408 28.394 29.762 0.066 0.000 1.351 244 H HN 0.251 nan 8.280 nan 0.000 0.483 245 P HA -0.088 nan 4.420 nan 0.000 0.220 245 P C 1.627 179.009 177.300 0.137 0.000 1.148 245 P CA 1.393 64.627 63.100 0.223 0.000 0.803 245 P CB -0.014 31.766 31.700 0.134 0.000 0.782 246 K N -0.192 120.281 120.400 0.121 0.000 2.057 246 K HA -0.069 4.255 4.320 0.006 0.000 0.207 246 K C 2.005 178.657 176.600 0.087 0.000 1.049 246 K CA 1.236 57.581 56.287 0.096 0.000 0.931 246 K CB -0.954 31.609 32.500 0.104 0.000 0.714 246 K HN 0.289 nan 8.250 nan 0.000 0.440 247 L N 0.691 121.958 121.223 0.073 0.000 2.156 247 L HA -0.063 4.281 4.340 0.006 0.000 0.208 247 L C 2.433 179.318 176.870 0.024 0.000 1.095 247 L CA 0.560 55.429 54.840 0.048 0.000 0.770 247 L CB -0.539 41.502 42.059 -0.030 0.000 0.914 247 L HN 0.062 nan 8.230 nan 0.000 0.439 248 L N -0.141 121.096 121.223 0.024 0.000 2.265 248 L HA -0.164 4.180 4.340 0.006 0.000 0.215 248 L C 2.604 179.506 176.870 0.053 0.000 1.117 248 L CA 0.948 55.814 54.840 0.043 0.000 0.782 248 L CB -0.266 41.860 42.059 0.113 0.000 0.914 248 L HN 0.373 nan 8.230 nan 0.000 0.441 249 E N -0.541 119.694 120.200 0.059 0.000 2.099 249 E HA -0.113 4.241 4.350 0.006 0.000 0.191 249 E C 2.027 178.658 176.600 0.052 0.000 0.962 249 E CA 0.418 56.848 56.400 0.050 0.000 0.826 249 E CB -0.352 29.376 29.700 0.046 0.000 0.788 249 E HN 0.243 nan 8.360 nan 0.000 0.461 250 L N 2.222 123.484 121.223 0.066 0.000 2.043 250 L HA -0.172 4.172 4.340 0.006 0.000 0.212 250 L C 2.147 179.086 176.870 0.115 0.000 1.075 250 L CA 1.710 56.598 54.840 0.079 0.000 0.752 250 L CB -0.615 41.506 42.059 0.104 0.000 0.891 250 L HN 0.168 nan 8.230 nan 0.000 0.432 251 I N -2.367 118.283 120.570 0.133 0.000 3.226 251 I HA 0.034 4.207 4.170 0.006 0.000 0.277 251 I C 1.570 177.736 176.117 0.082 0.000 1.243 251 I CA 0.176 61.568 61.300 0.152 0.000 1.459 251 I CB -0.869 37.209 38.000 0.129 0.000 1.093 251 I HN 0.202 nan 8.210 nan 0.000 0.453 252 K N 0.000 120.433 120.400 0.055 0.000 2.780 252 K HA 0.000 4.324 4.320 0.006 0.000 0.191 252 K CA 0.000 56.309 56.287 0.036 0.000 0.838 252 K CB 0.000 32.518 32.500 0.031 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543