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 2y5s_1_B DATA FIRST_RESID 2 DATA SEQUENCE STFLPAPLQC GRFELTFERP LVMGILNATP XXXXXXXXXX ARDDALRRAE DATA SEQUENCE RMIAEGADLL DIGGESTRPG APPVPLDEEL ARVIPLVEAL RPLNVPLSID DATA SEQUENCE TYKPAVMRAA LAAGADLIND IWGFRQPGAI DAVRDGNSGL CAMHMLGEPQ DATA SEQUENCE TMQVGEPDYG DVVTDVRDFL AARAQALRDA GVAAERICVD PGFGFGKAVV DATA SEQUENCE DDNYALLAAL PDTAPARPDG RAYPILAGMS RKSMLGAVIG GKPPLERVAA DATA SEQUENCE SVAAALCAVE RGAAIVRVHD VAATVDALSV WNAVRAAARQ R 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 0.000 174.679 174.600 0.132 0.000 1.055 2 S CA 0.000 58.299 58.200 0.165 0.000 1.107 2 S CB 0.000 63.263 63.200 0.105 0.000 0.593 3 T N 4.462 119.086 114.554 0.117 0.000 3.414 3 T HA 0.361 4.684 4.350 -0.046 0.000 0.304 3 T C -0.357 174.447 174.700 0.174 0.000 1.241 3 T CA -0.237 61.935 62.100 0.120 0.000 1.076 3 T CB -1.248 67.648 68.868 0.047 0.000 1.134 3 T HN 0.508 nan 8.240 nan 0.000 0.759 4 F N 5.316 125.316 119.950 0.084 0.000 2.418 4 F HA 0.528 5.028 4.527 -0.045 0.000 0.341 4 F C -0.480 175.382 175.800 0.102 0.000 1.120 4 F CA -1.216 56.834 58.000 0.082 0.000 1.232 4 F CB 0.566 39.615 39.000 0.082 0.000 1.175 4 F HN 0.163 nan 8.300 nan 0.000 0.569 5 L N 7.977 128.712 121.223 -0.812 0.000 2.388 5 L HA 0.423 4.736 4.340 -0.046 0.000 0.267 5 L C -2.422 173.897 176.870 -0.918 0.000 0.995 5 L CA -1.996 52.488 54.840 -0.593 0.000 0.864 5 L CB 1.094 43.007 42.059 -0.243 0.000 1.216 5 L HN 0.521 nan 8.230 nan 0.000 0.430 6 P HA 0.059 nan 4.420 nan 0.000 0.265 6 P C -0.321 176.969 177.300 -0.016 0.000 1.187 6 P CA -0.037 62.884 63.100 -0.298 0.000 0.766 6 P CB 0.625 32.225 31.700 -0.166 0.000 0.820 7 A N 5.340 128.181 122.820 0.034 0.000 2.483 7 A HA 0.356 4.648 4.320 -0.046 0.000 0.238 7 A C -1.914 175.825 177.584 0.258 0.000 1.070 7 A CA -0.956 51.134 52.037 0.088 0.000 0.770 7 A CB -1.111 17.911 19.000 0.037 0.000 1.008 7 A HN 0.433 nan 8.150 nan 0.000 0.497 8 P HA 0.271 nan 4.420 nan 0.000 0.272 8 P C -0.977 176.443 177.300 0.201 0.000 1.230 8 P CA -0.155 63.030 63.100 0.141 0.000 0.788 8 P CB 0.673 32.382 31.700 0.016 0.000 0.949 9 L N 1.749 123.075 121.223 0.171 0.000 2.343 9 L HA 0.356 4.669 4.340 -0.046 0.000 0.278 9 L C -0.254 176.675 176.870 0.098 0.000 0.996 9 L CA -0.788 54.167 54.840 0.192 0.000 0.831 9 L CB 1.430 43.689 42.059 0.334 0.000 1.232 9 L HN 0.223 nan 8.230 nan 0.000 0.413 10 Q N 3.892 123.744 119.800 0.088 0.000 2.286 10 Q HA 0.223 4.536 4.340 -0.046 0.000 0.267 10 Q C -0.736 175.319 176.000 0.092 0.000 1.028 10 Q CA 0.559 56.403 55.803 0.068 0.000 0.901 10 Q CB 0.767 29.534 28.738 0.048 0.000 1.183 10 Q HN 0.697 nan 8.270 nan 0.000 0.392 11 C N 5.615 124.983 119.300 0.112 0.000 3.495 11 C HA 0.709 5.141 4.460 -0.046 0.000 0.201 11 C C 0.917 176.018 174.990 0.185 0.000 1.408 11 C CA 0.524 59.635 59.018 0.154 0.000 1.367 11 C CB -1.291 26.555 27.740 0.177 0.000 1.845 11 C HN 1.111 nan 8.230 nan 0.000 0.500 12 G N 3.739 112.600 108.800 0.101 0.000 2.620 12 G HA2 -0.341 3.591 3.960 -0.046 0.000 0.315 12 G HA3 -0.341 3.591 3.960 -0.046 0.000 0.315 12 G C 1.089 175.968 174.900 -0.035 0.000 1.179 12 G CA 0.782 45.915 45.100 0.055 0.000 0.971 12 G HN 0.625 nan 8.290 nan 0.000 0.544 13 R N 0.006 120.411 120.500 -0.157 0.000 2.280 13 R HA 0.228 4.541 4.340 -0.046 0.000 0.207 13 R C 0.311 176.220 176.300 -0.652 0.000 1.043 13 R CA 0.744 56.544 56.100 -0.500 0.000 1.006 13 R CB -0.113 29.678 30.300 -0.848 0.000 0.885 13 R HN 0.268 nan 8.270 nan 0.000 0.467 14 F N -0.060 119.886 119.950 -0.007 0.000 2.522 14 F HA 0.230 4.756 4.527 -0.002 0.000 0.324 14 F C 0.108 175.891 175.800 -0.028 0.000 1.077 14 F CA -1.540 56.448 58.000 -0.019 0.000 0.944 14 F CB 1.441 40.429 39.000 -0.019 0.000 1.175 14 F HN -0.216 nan 8.300 nan 0.000 0.468 15 E N 3.223 123.499 120.200 0.126 0.000 2.070 15 E HA 0.405 4.727 4.350 -0.046 0.000 0.261 15 E C -1.652 174.937 176.600 -0.019 0.000 0.926 15 E CA -0.205 56.218 56.400 0.039 0.000 0.760 15 E CB 0.264 29.966 29.700 0.003 0.000 1.133 15 E HN 0.605 nan 8.360 nan 0.000 0.420 16 L N 4.332 125.509 121.223 -0.077 0.000 2.319 16 L HA 0.407 4.720 4.340 -0.046 0.000 0.280 16 L C 0.453 176.996 176.870 -0.545 0.000 1.099 16 L CA -0.396 54.261 54.840 -0.305 0.000 0.828 16 L CB 0.910 42.778 42.059 -0.319 0.000 1.150 16 L HN 0.672 nan 8.230 nan 0.000 0.442 17 T N -1.373 112.829 114.554 -0.587 0.000 2.924 17 T HA 0.577 4.899 4.350 -0.046 0.000 0.291 17 T C -0.289 174.008 174.700 -0.672 0.000 1.045 17 T CA -0.548 61.222 62.100 -0.551 0.000 1.015 17 T CB 1.535 70.276 68.868 -0.212 0.000 1.103 17 T HN 0.221 nan 8.240 nan 0.000 0.496 18 F N 0.462 120.408 119.950 -0.007 0.000 2.831 18 F HA 0.405 4.905 4.527 -0.044 0.000 0.355 18 F C 1.348 177.152 175.800 0.007 0.000 1.341 18 F CA -0.985 57.015 58.000 0.001 0.000 1.201 18 F CB 0.099 39.096 39.000 -0.006 0.000 1.058 18 F HN 0.574 nan 8.300 nan 0.000 0.514 19 E N 1.160 121.416 120.200 0.093 0.000 2.171 19 E HA -0.161 4.162 4.350 -0.046 0.000 0.197 19 E C 0.857 177.543 176.600 0.144 0.000 0.997 19 E CA 1.080 57.531 56.400 0.085 0.000 0.810 19 E CB 0.043 29.767 29.700 0.040 0.000 0.738 19 E HN 0.493 nan 8.360 nan 0.000 0.467 20 R N -0.482 120.119 120.500 0.169 0.000 2.795 20 R HA 0.482 4.795 4.340 -0.046 0.000 0.275 20 R C -2.820 173.622 176.300 0.237 0.000 0.981 20 R CA -2.211 54.025 56.100 0.228 0.000 0.917 20 R CB 1.044 31.457 30.300 0.189 0.000 1.202 20 R HN -0.245 nan 8.270 nan 0.000 0.469 21 P HA 0.084 nan 4.420 nan 0.000 0.269 21 P C -0.631 176.745 177.300 0.127 0.000 1.215 21 P CA -0.180 62.991 63.100 0.118 0.000 0.780 21 P CB 0.761 32.407 31.700 -0.091 0.000 0.898 22 L N 1.553 122.876 121.223 0.166 0.000 2.334 22 L HA 0.450 4.762 4.340 -0.046 0.000 0.275 22 L C 0.065 176.965 176.870 0.049 0.000 1.036 22 L CA -1.296 53.618 54.840 0.123 0.000 0.807 22 L CB 1.802 43.979 42.059 0.197 0.000 1.231 22 L HN 0.072 nan 8.230 nan 0.000 0.438 23 V N 3.409 123.336 119.914 0.021 0.000 2.350 23 V HA 0.307 4.399 4.120 -0.046 0.000 0.276 23 V C 0.098 176.186 176.094 -0.010 0.000 1.028 23 V CA -0.312 61.986 62.300 -0.004 0.000 0.860 23 V CB 1.481 33.298 31.823 -0.009 0.000 0.990 23 V HN 0.725 nan 8.190 nan 0.000 0.453 24 M N 5.123 124.714 119.600 -0.016 0.000 2.061 24 M HA 0.612 5.065 4.480 -0.046 0.000 0.346 24 M C 0.396 176.671 176.300 -0.041 0.000 1.112 24 M CA -0.271 55.016 55.300 -0.023 0.000 1.021 24 M CB 0.655 33.248 32.600 -0.013 0.000 1.530 24 M HN 0.734 nan 8.290 nan 0.000 0.437 25 G N 5.726 114.503 108.800 -0.038 0.000 2.390 25 G HA2 0.495 4.427 3.960 -0.046 0.000 0.270 25 G HA3 0.495 4.427 3.960 -0.046 0.000 0.270 25 G C -0.512 174.353 174.900 -0.059 0.000 1.211 25 G CA -0.728 44.345 45.100 -0.045 0.000 0.842 25 G HN 0.837 nan 8.290 nan 0.000 0.519 26 I N 1.817 122.324 120.570 -0.104 0.000 2.337 26 I HA 0.110 4.253 4.170 -0.046 0.000 0.291 26 I C -0.249 175.847 176.117 -0.036 0.000 1.046 26 I CA -0.359 60.870 61.300 -0.119 0.000 1.324 26 I CB 1.374 39.183 38.000 -0.319 0.000 1.409 26 I HN 0.170 nan 8.210 nan 0.000 0.494 27 L N 8.328 129.544 121.223 -0.011 0.000 2.335 27 L HA 0.393 4.705 4.340 -0.046 0.000 0.268 27 L C -0.358 176.527 176.870 0.024 0.000 1.037 27 L CA -0.133 54.715 54.840 0.014 0.000 0.895 27 L CB -0.035 42.030 42.059 0.011 0.000 1.266 27 L HN 0.446 nan 8.230 nan 0.000 0.439 28 N N 3.960 122.685 118.700 0.043 0.000 2.420 28 N HA 0.239 4.952 4.740 -0.046 0.000 0.262 28 N C 0.162 175.695 175.510 0.038 0.000 1.144 28 N CA 0.162 53.241 53.050 0.049 0.000 0.952 28 N CB 1.769 40.300 38.487 0.073 0.000 1.081 28 N HN 0.626 nan 8.380 nan 0.000 0.480 29 A N 2.161 124.999 122.820 0.030 0.000 3.197 29 A HA 0.244 4.536 4.320 -0.046 0.000 0.263 29 A C 0.041 177.639 177.584 0.023 0.000 1.524 29 A CA -0.408 51.643 52.037 0.024 0.000 1.176 29 A CB -0.647 18.364 19.000 0.019 0.000 1.096 29 A HN 0.502 nan 8.150 nan 0.000 0.655 30 T N -0.883 113.687 114.554 0.027 0.000 3.031 30 T HA 0.567 4.889 4.350 -0.046 0.000 0.305 30 T C -2.244 172.470 174.700 0.023 0.000 0.985 30 T CA -1.221 60.894 62.100 0.025 0.000 1.008 30 T CB 0.926 69.813 68.868 0.032 0.000 1.005 30 T HN 0.209 nan 8.240 nan 0.000 0.444 43 R N -0.568 119.939 120.500 0.011 0.000 2.057 43 R HA -0.096 4.216 4.340 -0.046 0.000 0.229 43 R C 0.782 177.089 176.300 0.012 0.000 1.136 43 R CA 2.111 58.218 56.100 0.012 0.000 0.952 43 R CB -0.409 29.897 30.300 0.011 0.000 0.848 43 R HN 0.721 nan 8.270 nan 0.000 0.430 44 D N 0.823 121.229 120.400 0.011 0.000 2.178 44 D HA -0.159 4.453 4.640 -0.046 0.000 0.201 44 D C 1.461 177.768 176.300 0.012 0.000 0.980 44 D CA 0.984 54.991 54.000 0.011 0.000 0.842 44 D CB -0.387 40.419 40.800 0.010 0.000 0.948 44 D HN 0.289 nan 8.370 nan 0.000 0.472 45 D N 0.086 120.493 120.400 0.012 0.000 2.117 45 D HA -0.105 4.508 4.640 -0.046 0.000 0.197 45 D C 1.915 178.224 176.300 0.015 0.000 0.987 45 D CA 1.179 55.186 54.000 0.013 0.000 0.829 45 D CB 0.178 40.985 40.800 0.013 0.000 0.961 45 D HN 0.133 nan 8.370 nan 0.000 0.460 46 A N 0.579 123.408 122.820 0.016 0.000 1.929 46 A HA -0.067 4.226 4.320 -0.046 0.000 0.216 46 A C 2.495 180.088 177.584 0.016 0.000 1.176 46 A CA 0.601 52.649 52.037 0.017 0.000 0.628 46 A CB -0.565 18.446 19.000 0.018 0.000 0.816 46 A HN 0.254 nan 8.150 nan 0.000 0.444 47 L N -1.204 120.027 121.223 0.015 0.000 2.056 47 L HA -0.149 4.164 4.340 -0.046 0.000 0.207 47 L C 2.823 179.701 176.870 0.013 0.000 1.078 47 L CA 1.320 56.168 54.840 0.014 0.000 0.749 47 L CB -0.484 41.583 42.059 0.014 0.000 0.901 47 L HN 0.333 nan 8.230 nan 0.000 0.433 48 R N -0.656 119.852 120.500 0.013 0.000 2.096 48 R HA -0.120 4.192 4.340 -0.046 0.000 0.235 48 R C 2.498 178.806 176.300 0.013 0.000 1.127 48 R CA 0.791 56.899 56.100 0.012 0.000 0.968 48 R CB -0.211 30.096 30.300 0.012 0.000 0.861 48 R HN 0.189 nan 8.270 nan 0.000 0.440 49 R N 0.586 121.095 120.500 0.015 0.000 2.073 49 R HA -0.061 4.252 4.340 -0.046 0.000 0.234 49 R C 2.059 178.368 176.300 0.015 0.000 1.134 49 R CA 1.758 57.868 56.100 0.017 0.000 0.952 49 R CB -0.534 29.779 30.300 0.021 0.000 0.850 49 R HN 0.235 nan 8.270 nan 0.000 0.433 50 A N 0.833 123.661 122.820 0.013 0.000 1.877 50 A HA -0.170 4.123 4.320 -0.046 0.000 0.216 50 A C 2.069 179.657 177.584 0.008 0.000 1.186 50 A CA 1.565 53.608 52.037 0.010 0.000 0.620 50 A CB -0.414 18.593 19.000 0.011 0.000 0.822 50 A HN 0.419 nan 8.150 nan 0.000 0.443 51 E N -0.927 119.279 120.200 0.010 0.000 2.058 51 E HA -0.246 4.076 4.350 -0.046 0.000 0.194 51 E C 2.300 178.905 176.600 0.009 0.000 0.997 51 E CA 1.431 57.837 56.400 0.010 0.000 0.801 51 E CB -0.144 29.562 29.700 0.011 0.000 0.746 51 E HN 0.475 nan 8.360 nan 0.000 0.450 52 R N 0.983 121.489 120.500 0.010 0.000 2.083 52 R HA -0.105 4.207 4.340 -0.046 0.000 0.237 52 R C 2.050 178.356 176.300 0.009 0.000 1.137 52 R CA 1.706 57.812 56.100 0.010 0.000 0.951 52 R CB -0.373 29.934 30.300 0.012 0.000 0.851 52 R HN 0.178 nan 8.270 nan 0.000 0.434 53 M N -0.537 119.068 119.600 0.008 0.000 2.117 53 M HA -0.117 4.335 4.480 -0.046 0.000 0.262 53 M C 2.175 178.475 176.300 0.000 0.000 1.065 53 M CA 1.687 56.990 55.300 0.005 0.000 1.114 53 M CB -0.293 32.309 32.600 0.003 0.000 1.361 53 M HN 0.135 nan 8.290 nan 0.000 0.408 54 I N 0.163 120.732 120.570 -0.002 0.000 2.163 54 I HA -0.271 3.871 4.170 -0.046 0.000 0.243 54 I C 2.674 178.791 176.117 -0.000 0.000 1.085 54 I CA 1.372 62.669 61.300 -0.005 0.000 1.347 54 I CB -0.581 37.416 38.000 -0.004 0.000 1.044 54 I HN 0.249 nan 8.210 nan 0.000 0.408 55 A N 0.157 122.979 122.820 0.004 0.000 1.978 55 A HA -0.228 4.065 4.320 -0.046 0.000 0.220 55 A C 2.142 179.731 177.584 0.007 0.000 1.170 55 A CA 1.709 53.750 52.037 0.006 0.000 0.636 55 A CB -0.578 18.427 19.000 0.008 0.000 0.810 55 A HN 0.494 nan 8.150 nan 0.000 0.448 56 E N -1.911 118.293 120.200 0.007 0.000 2.482 56 E HA 0.230 4.553 4.350 -0.046 0.000 0.196 56 E C 1.038 177.643 176.600 0.008 0.000 1.047 56 E CA 0.330 56.736 56.400 0.009 0.000 0.869 56 E CB -0.036 29.671 29.700 0.010 0.000 0.836 56 E HN 0.758 nan 8.360 nan 0.000 0.520 57 G N 0.790 109.593 108.800 0.004 0.000 2.159 57 G HA2 -0.198 3.734 3.960 -0.046 0.000 0.170 57 G HA3 -0.198 3.734 3.960 -0.046 0.000 0.170 57 G C 0.266 175.163 174.900 -0.004 0.000 1.007 57 G CA -0.238 44.864 45.100 0.003 0.000 0.672 57 G HN 0.392 nan 8.290 nan 0.000 0.507 58 A N 0.322 123.137 122.820 -0.009 0.000 2.546 58 A HA 0.496 4.788 4.320 -0.046 0.000 0.243 58 A C 1.143 178.708 177.584 -0.033 0.000 1.063 58 A CA 1.019 53.045 52.037 -0.019 0.000 0.757 58 A CB 0.274 19.262 19.000 -0.020 0.000 0.991 58 A HN 0.251 nan 8.150 nan 0.000 0.503 59 D N 0.967 121.344 120.400 -0.038 0.000 2.355 59 D HA 0.203 4.815 4.640 -0.046 0.000 0.206 59 D C -0.181 176.052 176.300 -0.112 0.000 1.010 59 D CA 0.944 54.903 54.000 -0.068 0.000 0.875 59 D CB 0.183 40.959 40.800 -0.040 0.000 0.966 59 D HN 0.415 nan 8.370 nan 0.000 0.512 60 L N 0.059 121.236 121.223 -0.076 0.000 2.415 60 L HA 0.436 4.748 4.340 -0.046 0.000 0.256 60 L C -0.869 175.971 176.870 -0.050 0.000 1.010 60 L CA -0.642 54.148 54.840 -0.083 0.000 0.826 60 L CB 2.420 44.448 42.059 -0.051 0.000 1.405 60 L HN -0.283 nan 8.230 nan 0.000 0.410 61 L N 0.828 122.027 121.223 -0.040 0.000 2.362 61 L HA 0.554 4.866 4.340 -0.046 0.000 0.275 61 L C -1.209 175.656 176.870 -0.008 0.000 0.998 61 L CA -0.479 54.348 54.840 -0.021 0.000 0.820 61 L CB 2.003 44.054 42.059 -0.012 0.000 1.270 61 L HN 0.510 nan 8.230 nan 0.000 0.415 62 D N 3.390 123.784 120.400 -0.010 0.000 2.392 62 D HA 0.456 5.069 4.640 -0.046 0.000 0.228 62 D C -0.681 175.621 176.300 0.003 0.000 1.074 62 D CA -0.154 53.845 54.000 -0.002 0.000 0.838 62 D CB 1.013 41.806 40.800 -0.012 0.000 1.067 62 D HN 0.246 nan 8.370 nan 0.000 0.511 63 I N 3.053 123.631 120.570 0.013 0.000 2.315 63 I HA 0.518 4.660 4.170 -0.046 0.000 0.291 63 I C 0.807 176.934 176.117 0.016 0.000 1.006 63 I CA -0.534 60.775 61.300 0.015 0.000 1.265 63 I CB 1.835 39.846 38.000 0.018 0.000 1.387 63 I HN 0.390 nan 8.210 nan 0.000 0.475 64 G N 3.197 112.008 108.800 0.019 0.000 2.683 64 G HA2 0.465 4.398 3.960 -0.046 0.000 0.299 64 G HA3 0.465 4.398 3.960 -0.046 0.000 0.299 64 G C 0.411 175.324 174.900 0.021 0.000 1.432 64 G CA -0.526 44.587 45.100 0.022 0.000 0.978 64 G HN 0.765 nan 8.290 nan 0.000 0.513 65 G N 0.580 109.386 108.800 0.010 0.000 3.042 65 G HA2 0.301 4.233 3.960 -0.046 0.000 0.212 65 G HA3 0.301 4.233 3.960 -0.046 0.000 0.212 65 G C 0.415 175.324 174.900 0.015 0.000 1.166 65 G CA 0.159 45.264 45.100 0.009 0.000 0.767 65 G HN 0.570 nan 8.290 nan 0.000 0.546 66 E N -0.664 119.552 120.200 0.026 0.000 2.355 66 E HA 0.546 4.868 4.350 -0.046 0.000 0.261 66 E C -0.873 175.771 176.600 0.072 0.000 0.943 66 E CA -0.783 55.645 56.400 0.048 0.000 0.806 66 E CB 1.677 31.408 29.700 0.053 0.000 1.286 66 E HN -0.101 nan 8.360 nan 0.000 0.424 67 S N 0.763 116.515 115.700 0.087 0.000 2.592 67 S HA 0.119 4.562 4.470 -0.046 0.000 0.305 67 S C -0.241 174.446 174.600 0.144 0.000 1.118 67 S CA -0.480 57.778 58.200 0.097 0.000 1.075 67 S CB -0.359 62.884 63.200 0.072 0.000 1.107 67 S HN 0.469 nan 8.310 nan 0.000 0.503 68 T N 2.690 117.347 114.554 0.171 0.000 3.624 68 T HA 0.237 4.559 4.350 -0.046 0.000 0.231 68 T C 0.345 175.201 174.700 0.260 0.000 0.865 68 T CA -0.653 61.592 62.100 0.240 0.000 0.926 68 T CB -0.821 68.183 68.868 0.227 0.000 1.189 68 T HN 0.716 nan 8.240 nan 0.000 0.640 69 R N -1.037 119.562 120.500 0.165 0.000 2.892 69 R HA 0.743 5.056 4.340 -0.046 0.000 0.265 69 R C -3.247 173.051 176.300 -0.004 0.000 1.025 69 R CA -2.461 53.666 56.100 0.045 0.000 0.982 69 R CB -0.017 30.256 30.300 -0.043 0.000 1.185 69 R HN -0.086 nan 8.270 nan 0.000 0.484 70 P HA 0.041 nan 4.420 nan 0.000 0.265 70 P C 0.363 177.635 177.300 -0.048 0.000 1.187 70 P CA 1.356 64.400 63.100 -0.093 0.000 0.766 70 P CB 0.560 32.154 31.700 -0.177 0.000 0.820 71 G N 1.205 109.997 108.800 -0.013 0.000 2.166 71 G HA2 -0.153 3.779 3.960 -0.046 0.000 0.260 71 G HA3 -0.153 3.779 3.960 -0.046 0.000 0.260 71 G C 0.400 175.307 174.900 0.012 0.000 0.986 71 G CA 0.100 45.199 45.100 -0.002 0.000 0.683 71 G HN 0.869 nan 8.290 nan 0.000 0.527 72 A N 0.084 122.921 122.820 0.028 0.000 2.304 72 A HA 0.797 5.089 4.320 -0.046 0.000 0.301 72 A C -1.588 176.030 177.584 0.058 0.000 1.132 72 A CA -1.219 50.843 52.037 0.042 0.000 0.819 72 A CB 0.605 19.638 19.000 0.055 0.000 1.094 72 A HN 0.172 nan 8.150 nan 0.000 0.492 73 P HA 0.269 nan 4.420 nan 0.000 0.267 73 P C -2.534 174.813 177.300 0.080 0.000 1.205 73 P CA -0.626 62.508 63.100 0.056 0.000 0.765 73 P CB 0.026 31.750 31.700 0.041 0.000 0.828 74 P HA 0.093 nan 4.420 nan 0.000 0.287 74 P C -0.587 176.763 177.300 0.084 0.000 1.294 74 P CA -0.103 63.072 63.100 0.125 0.000 0.776 74 P CB 0.596 32.383 31.700 0.146 0.000 0.889 75 V N 7.023 126.980 119.914 0.071 0.000 2.555 75 V HA 0.127 4.220 4.120 -0.046 0.000 0.286 75 V C -1.698 174.408 176.094 0.020 0.000 1.044 75 V CA -1.264 61.058 62.300 0.036 0.000 1.026 75 V CB 0.145 31.982 31.823 0.023 0.000 0.981 75 V HN 0.547 nan 8.190 nan 0.000 0.480 76 P HA 0.009 nan 4.420 nan 0.000 0.268 76 P C 0.623 177.919 177.300 -0.006 0.000 1.208 76 P CA -0.257 62.848 63.100 0.007 0.000 0.777 76 P CB 0.541 32.246 31.700 0.008 0.000 0.875 77 L N 2.473 123.690 121.223 -0.010 0.000 2.046 77 L HA -0.158 4.155 4.340 -0.046 0.000 0.208 77 L C 1.479 178.339 176.870 -0.016 0.000 1.077 77 L CA 2.071 56.899 54.840 -0.021 0.000 0.747 77 L CB -1.058 40.989 42.059 -0.019 0.000 0.896 77 L HN 0.258 nan 8.230 nan 0.000 0.432 78 D N -0.326 120.070 120.400 -0.008 0.000 2.117 78 D HA -0.197 4.416 4.640 -0.046 0.000 0.197 78 D C 2.125 178.422 176.300 -0.004 0.000 0.987 78 D CA 1.465 55.462 54.000 -0.005 0.000 0.829 78 D CB 0.053 40.852 40.800 -0.002 0.000 0.961 78 D HN 0.499 nan 8.370 nan 0.000 0.460 79 E N 0.377 120.576 120.200 -0.003 0.000 2.072 79 E HA -0.126 4.196 4.350 -0.046 0.000 0.190 79 E C 1.967 178.565 176.600 -0.004 0.000 0.982 79 E CA 0.604 57.004 56.400 -0.001 0.000 0.803 79 E CB 0.050 29.752 29.700 0.003 0.000 0.755 79 E HN 0.316 nan 8.360 nan 0.000 0.453 80 E N 0.664 120.857 120.200 -0.012 0.000 2.077 80 E HA -0.206 4.117 4.350 -0.046 0.000 0.193 80 E C 2.019 178.609 176.600 -0.018 0.000 0.989 80 E CA 0.791 57.179 56.400 -0.021 0.000 0.800 80 E CB 0.008 29.681 29.700 -0.045 0.000 0.746 80 E HN 0.204 nan 8.360 nan 0.000 0.452 81 L N 0.303 121.516 121.223 -0.017 0.000 2.046 81 L HA -0.185 4.128 4.340 -0.046 0.000 0.208 81 L C 2.621 179.489 176.870 -0.004 0.000 1.077 81 L CA 1.195 56.029 54.840 -0.010 0.000 0.747 81 L CB -0.427 41.627 42.059 -0.009 0.000 0.896 81 L HN 0.211 nan 8.230 nan 0.000 0.432 82 A N -0.147 122.672 122.820 -0.002 0.000 2.015 82 A HA -0.160 4.132 4.320 -0.046 0.000 0.219 82 A C 2.334 179.920 177.584 0.004 0.000 1.163 82 A CA 1.285 53.323 52.037 0.002 0.000 0.646 82 A CB -0.346 18.655 19.000 0.002 0.000 0.806 82 A HN 0.345 nan 8.150 nan 0.000 0.448 83 R N -1.152 119.350 120.500 0.003 0.000 2.066 83 R HA 0.051 4.363 4.340 -0.046 0.000 0.224 83 R C 1.945 178.249 176.300 0.007 0.000 1.122 83 R CA 1.276 57.380 56.100 0.006 0.000 0.974 83 R CB -0.315 29.989 30.300 0.006 0.000 0.871 83 R HN 0.340 nan 8.270 nan 0.000 0.435 84 V N 0.989 120.906 119.914 0.004 0.000 2.379 84 V HA -0.143 3.949 4.120 -0.046 0.000 0.243 84 V C 2.160 178.260 176.094 0.010 0.000 1.035 84 V CA 1.168 63.471 62.300 0.006 0.000 1.035 84 V CB -0.278 31.545 31.823 0.000 0.000 0.673 84 V HN 0.189 nan 8.190 nan 0.000 0.457 85 I N 0.494 121.068 120.570 0.007 0.000 2.179 85 I HA -0.110 4.033 4.170 -0.046 0.000 0.242 85 I C 0.010 176.135 176.117 0.012 0.000 1.088 85 I CA 1.746 63.052 61.300 0.010 0.000 1.357 85 I CB -2.636 35.369 38.000 0.007 0.000 1.051 85 I HN 0.328 nan 8.210 nan 0.000 0.409 86 P HA -0.072 nan 4.420 nan 0.000 0.220 86 P C 2.243 179.551 177.300 0.014 0.000 1.148 86 P CA 1.062 64.169 63.100 0.012 0.000 0.803 86 P CB 0.031 31.737 31.700 0.010 0.000 0.782 87 L N -1.425 119.807 121.223 0.015 0.000 2.056 87 L HA -0.118 4.194 4.340 -0.046 0.000 0.207 87 L C 2.295 179.178 176.870 0.022 0.000 1.078 87 L CA 1.169 56.019 54.840 0.018 0.000 0.749 87 L CB -1.031 41.038 42.059 0.017 0.000 0.901 87 L HN -0.129 nan 8.230 nan 0.000 0.433 88 V N 0.131 120.059 119.914 0.023 0.000 2.287 88 V HA -0.297 3.795 4.120 -0.046 0.000 0.248 88 V C 2.374 178.486 176.094 0.029 0.000 1.053 88 V CA 1.943 64.261 62.300 0.029 0.000 1.027 88 V CB -0.526 31.314 31.823 0.029 0.000 0.646 88 V HN 0.471 nan 8.190 nan 0.000 0.447 89 E N 0.345 120.558 120.200 0.023 0.000 2.051 89 E HA -0.194 4.128 4.350 -0.046 0.000 0.192 89 E C 2.295 178.908 176.600 0.022 0.000 0.991 89 E CA 1.376 57.789 56.400 0.021 0.000 0.799 89 E CB -0.371 29.338 29.700 0.016 0.000 0.748 89 E HN 0.599 nan 8.360 nan 0.000 0.449 90 A N 0.781 123.614 122.820 0.020 0.000 1.969 90 A HA -0.080 4.213 4.320 -0.046 0.000 0.218 90 A C 2.082 179.680 177.584 0.024 0.000 1.169 90 A CA 0.903 52.952 52.037 0.020 0.000 0.635 90 A CB -0.289 18.721 19.000 0.017 0.000 0.810 90 A HN 0.123 nan 8.150 nan 0.000 0.445 91 L N -1.840 119.401 121.223 0.029 0.000 2.416 91 L HA 0.070 4.382 4.340 -0.046 0.000 0.216 91 L C 2.544 179.443 176.870 0.049 0.000 1.098 91 L CA 0.151 55.012 54.840 0.034 0.000 0.840 91 L CB -0.315 41.763 42.059 0.032 0.000 0.981 91 L HN 0.314 nan 8.230 nan 0.000 0.462 92 R N 0.693 121.223 120.500 0.051 0.000 2.113 92 R HA -0.199 4.113 4.340 -0.046 0.000 0.244 92 R C -0.406 175.933 176.300 0.065 0.000 1.142 92 R CA 1.936 58.075 56.100 0.064 0.000 0.953 92 R CB -1.308 29.019 30.300 0.046 0.000 0.860 92 R HN 0.283 nan 8.270 nan 0.000 0.438 93 P HA -0.127 nan 4.420 nan 0.000 0.221 93 P C 0.764 178.096 177.300 0.053 0.000 1.145 93 P CA 1.115 64.240 63.100 0.042 0.000 0.795 93 P CB -0.015 31.703 31.700 0.029 0.000 0.775 94 L N -2.006 119.252 121.223 0.058 0.000 2.456 94 L HA -0.043 4.270 4.340 -0.046 0.000 0.224 94 L C 0.495 177.418 176.870 0.088 0.000 1.148 94 L CA 0.417 55.291 54.840 0.057 0.000 0.825 94 L CB -1.226 40.857 42.059 0.040 0.000 0.937 94 L HN 0.074 nan 8.230 nan 0.000 0.450 95 N N 0.019 118.807 118.700 0.147 0.000 2.738 95 N HA -0.171 4.541 4.740 -0.046 0.000 0.249 95 N C -1.159 174.505 175.510 0.257 0.000 1.047 95 N CA 0.313 53.532 53.050 0.282 0.000 0.707 95 N CB -0.795 37.814 38.487 0.203 0.000 0.937 95 N HN 0.036 nan 8.380 nan 0.000 0.545 96 V N 0.928 120.910 119.914 0.114 0.000 2.709 96 V HA 0.520 4.613 4.120 -0.046 0.000 0.308 96 V C -2.061 173.854 176.094 -0.298 0.000 1.062 96 V CA -1.583 60.599 62.300 -0.197 0.000 0.901 96 V CB 2.242 34.009 31.823 -0.093 0.000 1.003 96 V HN 0.037 nan 8.190 nan 0.000 0.425 97 P HA 0.116 nan 4.420 nan 0.000 0.262 97 P C -0.841 176.419 177.300 -0.067 0.000 1.182 97 P CA 0.378 63.266 63.100 -0.354 0.000 0.761 97 P CB 0.258 31.723 31.700 -0.392 0.000 0.795 98 L N 2.609 123.868 121.223 0.061 0.000 2.276 98 L HA 0.354 4.667 4.340 -0.046 0.000 0.286 98 L C 0.711 177.618 176.870 0.062 0.000 1.024 98 L CA -0.380 54.494 54.840 0.056 0.000 0.826 98 L CB 1.261 43.366 42.059 0.076 0.000 1.211 98 L HN 0.322 nan 8.230 nan 0.000 0.422 99 S N 4.574 120.299 115.700 0.042 0.000 2.541 99 S HA 0.640 5.082 4.470 -0.046 0.000 0.283 99 S C -0.357 174.268 174.600 0.043 0.000 1.196 99 S CA -0.688 57.542 58.200 0.050 0.000 1.062 99 S CB 0.831 64.055 63.200 0.040 0.000 1.009 99 S HN 0.382 nan 8.310 nan 0.000 0.502 100 I N 4.041 124.641 120.570 0.050 0.000 2.355 100 I HA 0.290 4.433 4.170 -0.046 0.000 0.288 100 I C -0.270 175.865 176.117 0.031 0.000 0.999 100 I CA -0.648 60.674 61.300 0.038 0.000 1.163 100 I CB 1.245 39.269 38.000 0.041 0.000 1.316 100 I HN 0.671 nan 8.210 nan 0.000 0.454 101 D N 5.105 125.518 120.400 0.021 0.000 2.483 101 D HA 0.264 4.876 4.640 -0.046 0.000 0.220 101 D C -0.343 175.963 176.300 0.010 0.000 1.173 101 D CA 0.390 54.402 54.000 0.020 0.000 0.964 101 D CB 0.425 41.242 40.800 0.028 0.000 1.046 101 D HN 0.579 nan 8.370 nan 0.000 0.517 102 T N 2.331 116.884 114.554 -0.002 0.000 2.932 102 T HA 0.274 4.596 4.350 -0.046 0.000 0.318 102 T C -0.213 174.480 174.700 -0.012 0.000 1.265 102 T CA -0.672 61.392 62.100 -0.060 0.000 1.036 102 T CB 0.493 69.303 68.868 -0.098 0.000 1.209 102 T HN 0.247 nan 8.240 nan 0.000 0.484 103 Y N 1.220 121.535 120.300 0.024 0.000 2.481 103 Y HA 0.572 5.094 4.550 -0.046 0.000 0.247 103 Y C 0.468 176.389 175.900 0.035 0.000 1.151 103 Y CA -0.736 57.389 58.100 0.041 0.000 1.238 103 Y CB 0.072 38.669 38.460 0.228 0.000 1.179 103 Y HN 0.243 nan 8.280 nan 0.000 0.524 104 K N 2.797 123.046 120.400 -0.252 0.000 2.285 104 K HA 0.193 4.486 4.320 -0.046 0.000 0.286 104 K C -2.186 174.393 176.600 -0.036 0.000 1.072 104 K CA -1.687 54.512 56.287 -0.147 0.000 0.913 104 K CB 1.232 33.587 32.500 -0.242 0.000 1.067 104 K HN -0.017 nan 8.250 nan 0.000 0.479 105 P HA -0.262 nan 4.420 nan 0.000 0.217 105 P C 1.006 178.317 177.300 0.019 0.000 1.151 105 P CA 1.292 64.415 63.100 0.039 0.000 0.849 105 P CB 0.235 31.961 31.700 0.043 0.000 0.787 106 A N -0.942 121.877 122.820 -0.002 0.000 1.972 106 A HA -0.138 4.155 4.320 -0.046 0.000 0.219 106 A C 2.272 179.850 177.584 -0.009 0.000 1.169 106 A CA 1.649 53.683 52.037 -0.005 0.000 0.635 106 A CB -1.569 17.424 19.000 -0.012 0.000 0.810 106 A HN 0.065 nan 8.150 nan 0.000 0.446 107 V N -0.196 119.704 119.914 -0.025 0.000 2.453 107 V HA -0.265 3.827 4.120 -0.046 0.000 0.247 107 V C 2.579 178.674 176.094 0.001 0.000 1.048 107 V CA 1.964 64.249 62.300 -0.025 0.000 1.049 107 V CB -0.724 31.062 31.823 -0.062 0.000 0.672 107 V HN 0.562 nan 8.190 nan 0.000 0.457 108 M N -0.565 119.046 119.600 0.017 0.000 2.080 108 M HA -0.199 4.254 4.480 -0.046 0.000 0.260 108 M C 2.494 178.820 176.300 0.043 0.000 1.068 108 M CA 1.982 57.313 55.300 0.052 0.000 1.109 108 M CB -0.558 32.099 32.600 0.095 0.000 1.342 108 M HN 0.198 nan 8.290 nan 0.000 0.405 109 R N 0.242 120.762 120.500 0.033 0.000 2.080 109 R HA -0.116 4.197 4.340 -0.046 0.000 0.236 109 R C 2.397 178.708 176.300 0.019 0.000 1.137 109 R CA 1.695 57.810 56.100 0.024 0.000 0.943 109 R CB -0.692 29.619 30.300 0.018 0.000 0.846 109 R HN 0.404 nan 8.270 nan 0.000 0.431 110 A N 1.129 123.957 122.820 0.013 0.000 1.933 110 A HA -0.096 4.196 4.320 -0.046 0.000 0.218 110 A C 2.349 179.941 177.584 0.014 0.000 1.175 110 A CA 1.709 53.752 52.037 0.010 0.000 0.628 110 A CB -0.543 18.459 19.000 0.004 0.000 0.814 110 A HN 0.424 nan 8.150 nan 0.000 0.444 111 A N -0.393 122.438 122.820 0.018 0.000 1.897 111 A HA 0.061 4.354 4.320 -0.046 0.000 0.215 111 A C 2.150 179.753 177.584 0.031 0.000 1.181 111 A CA 1.290 53.342 52.037 0.025 0.000 0.620 111 A CB -0.524 18.492 19.000 0.028 0.000 0.821 111 A HN 0.452 nan 8.150 nan 0.000 0.443 112 L N -0.719 120.524 121.223 0.033 0.000 2.046 112 L HA -0.188 4.124 4.340 -0.046 0.000 0.208 112 L C 3.082 179.965 176.870 0.022 0.000 1.077 112 L CA 1.059 55.918 54.840 0.032 0.000 0.747 112 L CB -0.531 41.548 42.059 0.033 0.000 0.896 112 L HN 0.438 nan 8.230 nan 0.000 0.432 113 A N -0.013 122.817 122.820 0.018 0.000 1.972 113 A HA -0.132 4.161 4.320 -0.046 0.000 0.219 113 A C 2.398 179.989 177.584 0.012 0.000 1.169 113 A CA 1.619 53.663 52.037 0.012 0.000 0.635 113 A CB -0.568 18.438 19.000 0.009 0.000 0.810 113 A HN 0.406 nan 8.150 nan 0.000 0.446 114 A N -1.905 120.924 122.820 0.016 0.000 2.167 114 A HA 0.395 4.688 4.320 -0.046 0.000 0.214 114 A C 1.677 179.273 177.584 0.020 0.000 1.151 114 A CA 1.314 53.361 52.037 0.016 0.000 0.735 114 A CB -0.747 18.264 19.000 0.018 0.000 0.802 114 A HN 1.906 nan 8.150 nan 0.000 0.467 115 G N -2.102 106.712 108.800 0.023 0.000 2.145 115 G HA2 0.213 4.146 3.960 -0.046 0.000 0.176 115 G HA3 0.213 4.146 3.960 -0.046 0.000 0.176 115 G C 0.276 175.204 174.900 0.045 0.000 1.013 115 G CA 0.094 45.209 45.100 0.026 0.000 0.689 115 G HN 1.421 nan 8.290 nan 0.000 0.506 116 A N -0.288 122.563 122.820 0.051 0.000 2.425 116 A HA 0.586 4.879 4.320 -0.046 0.000 0.242 116 A C 1.111 178.745 177.584 0.084 0.000 1.077 116 A CA 0.747 52.825 52.037 0.070 0.000 0.781 116 A CB 0.399 19.436 19.000 0.061 0.000 1.020 116 A HN 0.209 nan 8.150 nan 0.000 0.494 117 D N -0.366 120.104 120.400 0.118 0.000 2.380 117 D HA 0.171 4.784 4.640 -0.046 0.000 0.212 117 D C -0.049 176.328 176.300 0.127 0.000 1.021 117 D CA 0.708 54.797 54.000 0.149 0.000 0.884 117 D CB 0.451 41.411 40.800 0.266 0.000 1.001 117 D HN 0.383 nan 8.370 nan 0.000 0.506 118 L N 1.163 122.454 121.223 0.112 0.000 2.482 118 L HA 0.303 4.616 4.340 -0.046 0.000 0.263 118 L C -1.820 175.120 176.870 0.117 0.000 0.957 118 L CA -0.641 54.268 54.840 0.114 0.000 0.836 118 L CB 2.532 44.657 42.059 0.111 0.000 1.324 118 L HN -0.307 nan 8.230 nan 0.000 0.406 119 I N 3.582 124.246 120.570 0.158 0.000 2.339 119 I HA 0.312 4.454 4.170 -0.046 0.000 0.290 119 I C -0.366 175.881 176.117 0.217 0.000 0.994 119 I CA -0.367 61.050 61.300 0.194 0.000 1.191 119 I CB 1.189 39.359 38.000 0.283 0.000 1.343 119 I HN 0.544 nan 8.210 nan 0.000 0.458 120 N N 5.023 123.784 118.700 0.102 0.000 2.511 120 N HA 0.200 4.912 4.740 -0.046 0.000 0.249 120 N C -1.223 174.251 175.510 -0.060 0.000 0.971 120 N CA -0.233 52.841 53.050 0.041 0.000 0.938 120 N CB 0.785 39.290 38.487 0.030 0.000 1.131 120 N HN 0.408 nan 8.380 nan 0.000 0.505 121 D N 3.464 123.741 120.400 -0.205 0.000 2.453 121 D HA 0.167 4.780 4.640 -0.046 0.000 0.238 121 D C 1.552 177.666 176.300 -0.310 0.000 1.088 121 D CA -0.657 53.136 54.000 -0.345 0.000 0.854 121 D CB 0.687 40.932 40.800 -0.925 0.000 1.076 121 D HN 0.600 nan 8.370 nan 0.000 0.533 122 I N 0.083 120.493 120.570 -0.266 0.000 2.530 122 I HA -0.017 4.125 4.170 -0.046 0.000 0.257 122 I C 1.070 176.837 176.117 -0.583 0.000 1.179 122 I CA 0.814 61.798 61.300 -0.526 0.000 1.440 122 I CB -0.157 37.447 38.000 -0.660 0.000 1.087 122 I HN 0.278 nan 8.210 nan 0.000 0.440 123 W N 1.927 123.064 121.300 -0.272 0.000 3.290 123 W HA 0.416 5.047 4.660 -0.048 0.000 0.287 123 W C 1.736 178.178 176.519 -0.129 0.000 1.288 123 W CA 0.387 57.607 57.345 -0.209 0.000 1.725 123 W CB 0.332 29.684 29.460 -0.180 0.000 1.103 123 W HN 0.346 nan 8.180 nan 0.000 0.670 124 G N 0.419 109.181 108.800 -0.064 0.000 2.249 124 G HA2 -0.368 3.565 3.960 -0.046 0.000 0.273 124 G HA3 -0.368 3.565 3.960 -0.046 0.000 0.273 124 G C 0.167 175.134 174.900 0.112 0.000 1.036 124 G CA 0.055 45.166 45.100 0.019 0.000 0.824 124 G HN 0.372 nan 8.290 nan 0.000 0.504 125 F N -3.093 116.932 119.950 0.126 0.000 3.043 125 F HA -0.244 4.258 4.527 -0.043 0.000 0.290 125 F C 1.708 177.550 175.800 0.070 0.000 0.844 125 F CA 1.457 59.507 58.000 0.083 0.000 1.184 125 F CB -1.732 37.284 39.000 0.028 0.000 1.246 125 F HN 0.445 nan 8.300 nan 0.000 0.536 126 R N -0.662 119.942 120.500 0.173 0.000 2.254 126 R HA 0.055 4.368 4.340 -0.046 0.000 0.195 126 R C 0.939 177.244 176.300 0.008 0.000 0.957 126 R CA 0.167 56.334 56.100 0.111 0.000 1.024 126 R CB 0.103 30.503 30.300 0.167 0.000 0.952 126 R HN 0.206 nan 8.270 nan 0.000 0.484 127 Q N 1.442 121.235 119.800 -0.011 0.000 2.364 127 Q HA 0.110 4.422 4.340 -0.046 0.000 0.267 127 Q C -2.292 173.699 176.000 -0.016 0.000 0.999 127 Q CA -1.792 53.963 55.803 -0.079 0.000 0.886 127 Q CB 0.262 28.982 28.738 -0.029 0.000 1.243 127 Q HN -0.043 nan 8.270 nan 0.000 0.415 128 P HA -0.019 nan 4.420 nan 0.000 0.260 128 P C 0.546 177.851 177.300 0.009 0.000 1.185 128 P CA 1.113 64.204 63.100 -0.016 0.000 0.763 128 P CB 0.234 31.915 31.700 -0.032 0.000 0.776 129 G N 3.108 111.922 108.800 0.023 0.000 2.175 129 G HA2 -0.305 3.628 3.960 -0.046 0.000 0.244 129 G HA3 -0.305 3.628 3.960 -0.046 0.000 0.244 129 G C 1.129 176.065 174.900 0.060 0.000 0.982 129 G CA 0.338 45.457 45.100 0.032 0.000 0.641 129 G HN 0.636 nan 8.290 nan 0.000 0.527 130 A N 0.302 123.179 122.820 0.096 0.000 1.898 130 A HA 0.301 4.593 4.320 -0.046 0.000 0.216 130 A C 2.340 180.031 177.584 0.179 0.000 1.181 130 A CA 1.795 53.937 52.037 0.175 0.000 0.620 130 A CB -0.354 18.796 19.000 0.249 0.000 0.819 130 A HN 0.753 nan 8.150 nan 0.000 0.442 131 I N -0.186 120.461 120.570 0.128 0.000 2.208 131 I HA -0.272 3.871 4.170 -0.046 0.000 0.245 131 I C 1.981 178.099 176.117 0.003 0.000 1.097 131 I CA 1.732 63.052 61.300 0.033 0.000 1.363 131 I CB -0.498 37.509 38.000 0.012 0.000 1.051 131 I HN 0.246 nan 8.210 nan 0.000 0.413 132 D N 0.913 121.324 120.400 0.019 0.000 2.149 132 D HA -0.155 4.457 4.640 -0.046 0.000 0.198 132 D C 2.224 178.532 176.300 0.013 0.000 0.990 132 D CA 1.457 55.463 54.000 0.009 0.000 0.839 132 D CB -0.115 40.693 40.800 0.012 0.000 0.948 132 D HN 0.338 nan 8.370 nan 0.000 0.460 133 A N 0.048 122.889 122.820 0.034 0.000 1.940 133 A HA -0.133 4.159 4.320 -0.046 0.000 0.219 133 A C 2.190 179.793 177.584 0.030 0.000 1.176 133 A CA 2.033 54.095 52.037 0.041 0.000 0.631 133 A CB -0.408 18.634 19.000 0.069 0.000 0.814 133 A HN 0.280 nan 8.150 nan 0.000 0.446 134 V N -2.295 117.626 119.914 0.012 0.000 3.605 134 V HA 0.096 4.188 4.120 -0.046 0.000 0.284 134 V C 1.911 177.965 176.094 -0.066 0.000 1.386 134 V CA 0.712 62.995 62.300 -0.028 0.000 1.053 134 V CB -0.576 31.195 31.823 -0.086 0.000 0.857 134 V HN 0.662 nan 8.190 nan 0.000 0.436 135 R N 0.923 121.389 120.500 -0.058 0.000 2.096 135 R HA -0.012 4.301 4.340 -0.046 0.000 0.235 135 R C 0.115 176.391 176.300 -0.041 0.000 1.127 135 R CA 1.437 57.500 56.100 -0.061 0.000 0.968 135 R CB -0.795 29.477 30.300 -0.046 0.000 0.861 135 R HN 0.456 nan 8.270 nan 0.000 0.440 136 D N 0.791 121.175 120.400 -0.026 0.000 2.304 136 D HA 0.428 5.041 4.640 -0.046 0.000 0.247 136 D C 0.746 177.036 176.300 -0.016 0.000 1.089 136 D CA 1.301 55.291 54.000 -0.018 0.000 0.910 136 D CB 1.340 42.133 40.800 -0.011 0.000 1.199 136 D HN 0.432 nan 8.370 nan 0.000 0.426 137 G N 1.828 110.620 108.800 -0.013 0.000 2.545 137 G HA2 -0.227 3.705 3.960 -0.046 0.000 0.216 137 G HA3 -0.227 3.705 3.960 -0.046 0.000 0.216 137 G C 0.162 175.057 174.900 -0.009 0.000 1.314 137 G CA -0.477 44.617 45.100 -0.010 0.000 0.906 137 G HN 0.530 nan 8.290 nan 0.000 0.563 138 N N 0.408 119.106 118.700 -0.003 0.000 2.197 138 N HA 0.203 4.916 4.740 -0.046 0.000 0.228 138 N C 0.945 176.467 175.510 0.020 0.000 1.212 138 N CA 0.671 53.723 53.050 0.003 0.000 0.883 138 N CB 0.553 39.037 38.487 -0.004 0.000 1.107 138 N HN 0.963 nan 8.380 nan 0.000 0.519 139 S N -0.082 115.631 115.700 0.023 0.000 2.568 139 S HA 0.274 4.716 4.470 -0.046 0.000 0.282 139 S C 0.945 175.577 174.600 0.053 0.000 1.338 139 S CA -0.578 57.651 58.200 0.048 0.000 1.045 139 S CB 1.337 64.567 63.200 0.050 0.000 0.873 139 S HN 0.181 nan 8.310 nan 0.000 0.516 140 G N 1.071 109.922 108.800 0.085 0.000 2.544 140 G HA2 0.489 4.422 3.960 -0.046 0.000 0.242 140 G HA3 0.489 4.422 3.960 -0.046 0.000 0.242 140 G C -0.775 174.185 174.900 0.099 0.000 1.247 140 G CA -0.854 44.304 45.100 0.097 0.000 0.840 140 G HN 0.771 nan 8.290 nan 0.000 0.578 141 L N 0.743 122.025 121.223 0.099 0.000 2.439 141 L HA 0.326 4.638 4.340 -0.046 0.000 0.270 141 L C -0.576 176.422 176.870 0.212 0.000 0.972 141 L CA -0.822 54.107 54.840 0.148 0.000 0.836 141 L CB 2.211 44.201 42.059 -0.115 0.000 1.255 141 L HN 0.575 nan 8.230 nan 0.000 0.404 142 C N 3.665 123.139 119.300 0.290 0.000 2.251 142 C HA 0.794 5.226 4.460 -0.046 0.000 0.323 142 C C 0.773 175.908 174.990 0.242 0.000 1.241 142 C CA -0.459 58.678 59.018 0.198 0.000 1.601 142 C CB -0.006 27.797 27.740 0.105 0.000 2.251 142 C HN 0.852 nan 8.230 nan 0.000 0.488 143 A N 8.079 131.042 122.820 0.237 0.000 2.279 143 A HA 0.566 4.858 4.320 -0.046 0.000 0.306 143 A C -0.151 177.473 177.584 0.066 0.000 1.300 143 A CA -0.232 51.918 52.037 0.188 0.000 0.925 143 A CB 0.270 19.388 19.000 0.196 0.000 1.152 143 A HN 1.004 nan 8.150 nan 0.000 0.544 144 M N 2.850 122.438 119.600 -0.019 0.000 2.409 144 M HA 0.255 4.708 4.480 -0.046 0.000 0.329 144 M C -0.195 176.115 176.300 0.017 0.000 1.180 144 M CA -0.548 54.708 55.300 -0.073 0.000 1.053 144 M CB 0.977 33.414 32.600 -0.271 0.000 1.586 144 M HN 0.862 nan 8.290 nan 0.000 0.461 145 H N 5.357 124.348 119.070 -0.132 0.000 2.562 145 H HA 0.418 4.947 4.556 -0.046 0.000 0.314 145 H C -1.830 173.228 175.328 -0.450 0.000 1.079 145 H CA -0.051 55.814 56.048 -0.306 0.000 1.349 145 H CB 1.021 30.623 29.762 -0.266 0.000 1.432 145 H HN 0.789 nan 8.280 nan 0.000 0.479 146 M N 6.348 125.313 119.600 -1.058 0.000 2.386 146 M HA 0.218 4.671 4.480 -0.046 0.000 0.293 146 M C -1.871 173.877 176.300 -0.919 0.000 1.120 146 M CA -1.137 53.669 55.300 -0.822 0.000 0.909 146 M CB 1.839 33.911 32.600 -0.879 0.000 1.661 146 M HN 0.446 nan 8.290 nan 0.000 0.452 147 L N 4.623 125.530 121.223 -0.527 0.000 2.313 147 L HA 0.852 5.164 4.340 -0.046 0.000 0.282 147 L C 0.037 176.774 176.870 -0.222 0.000 1.092 147 L CA 0.887 55.524 54.840 -0.339 0.000 0.831 147 L CB 0.835 42.815 42.059 -0.132 0.000 1.159 147 L HN 0.849 nan 8.230 nan 0.000 0.442 148 G N 3.637 112.373 108.800 -0.107 0.000 2.325 148 G HA2 0.170 4.103 3.960 -0.046 0.000 0.297 148 G HA3 0.170 4.103 3.960 -0.046 0.000 0.297 148 G C -1.574 173.492 174.900 0.277 0.000 1.448 148 G CA -0.894 44.264 45.100 0.096 0.000 0.838 148 G HN 0.394 nan 8.290 nan 0.000 0.579 149 E N 1.196 121.534 120.200 0.231 0.000 2.130 149 E HA 0.272 4.595 4.350 -0.046 0.000 0.284 149 E C -1.605 174.916 176.600 -0.131 0.000 1.018 149 E CA -1.752 54.698 56.400 0.083 0.000 0.817 149 E CB 2.341 32.049 29.700 0.013 0.000 1.078 149 E HN 0.105 nan 8.360 nan 0.000 0.396 150 P HA -0.249 nan 4.420 nan 0.000 0.216 150 P C 1.261 178.090 177.300 -0.785 0.000 1.150 150 P CA 1.256 63.581 63.100 -1.290 0.000 0.843 150 P CB 0.271 31.524 31.700 -0.745 0.000 0.787 151 Q N -0.622 118.948 119.800 -0.383 0.000 2.167 151 Q HA -0.127 4.186 4.340 -0.046 0.000 0.202 151 Q C 1.891 177.786 176.000 -0.175 0.000 0.970 151 Q CA 2.035 57.697 55.803 -0.235 0.000 0.855 151 Q CB -0.412 28.243 28.738 -0.139 0.000 0.911 151 Q HN 0.313 nan 8.270 nan 0.000 0.438 152 T N -2.084 112.385 114.554 -0.142 0.000 2.904 152 T HA -0.071 4.251 4.350 -0.046 0.000 0.267 152 T C 1.118 175.802 174.700 -0.028 0.000 1.059 152 T CA 0.936 63.004 62.100 -0.053 0.000 1.137 152 T CB 0.054 68.923 68.868 0.001 0.000 0.879 152 T HN 0.368 nan 8.240 nan 0.000 0.467 153 M N 0.039 119.594 119.600 -0.074 0.000 2.899 153 M HA -0.155 4.297 4.480 -0.046 0.000 0.195 153 M C -0.589 175.860 176.300 0.248 0.000 0.603 153 M CA 0.828 56.166 55.300 0.065 0.000 0.712 153 M CB -2.836 29.780 32.600 0.026 0.000 2.569 153 M HN 0.608 nan 8.290 nan 0.000 0.406 154 Q N -0.163 119.794 119.800 0.261 0.000 2.353 154 Q HA 0.679 4.991 4.340 -0.046 0.000 0.268 154 Q C -0.098 176.001 176.000 0.165 0.000 1.045 154 Q CA -0.725 55.179 55.803 0.168 0.000 0.811 154 Q CB 3.319 32.109 28.738 0.088 0.000 1.305 154 Q HN 0.174 nan 8.270 nan 0.000 0.447 155 V N 2.027 121.968 119.914 0.045 0.000 2.740 155 V HA 0.368 4.461 4.120 -0.046 0.000 0.303 155 V C 0.299 176.389 176.094 -0.007 0.000 1.054 155 V CA 0.585 62.868 62.300 -0.028 0.000 1.106 155 V CB 0.802 32.599 31.823 -0.042 0.000 0.957 155 V HN 0.869 nan 8.190 nan 0.000 0.486 156 G N 4.818 113.602 108.800 -0.027 0.000 2.557 156 G HA2 0.463 4.395 3.960 -0.046 0.000 0.302 156 G HA3 0.463 4.395 3.960 -0.046 0.000 0.302 156 G C -0.512 174.361 174.900 -0.044 0.000 1.311 156 G CA -0.599 44.484 45.100 -0.029 0.000 1.030 156 G HN 0.686 nan 8.290 nan 0.000 0.509 157 E N 0.432 120.602 120.200 -0.051 0.000 2.343 157 E HA 0.252 4.575 4.350 -0.046 0.000 0.269 157 E C -2.092 174.453 176.600 -0.090 0.000 1.047 157 E CA -1.519 54.850 56.400 -0.052 0.000 0.874 157 E CB 0.959 30.632 29.700 -0.044 0.000 1.033 157 E HN 0.107 nan 8.360 nan 0.000 0.409 158 P HA 0.083 nan 4.420 nan 0.000 0.265 158 P C -0.729 176.434 177.300 -0.228 0.000 1.193 158 P CA 0.366 63.416 63.100 -0.083 0.000 0.765 158 P CB 0.408 32.162 31.700 0.090 0.000 0.823 159 D N 1.913 121.939 120.400 -0.625 0.000 2.548 159 D HA 0.356 4.968 4.640 -0.046 0.000 0.214 159 D C -1.848 174.002 176.300 -0.750 0.000 1.345 159 D CA -0.228 53.490 54.000 -0.468 0.000 0.945 159 D CB 0.321 40.950 40.800 -0.286 0.000 1.499 159 D HN 0.129 nan 8.370 nan 0.000 0.579 160 Y N 0.889 121.190 120.300 0.002 0.000 2.597 160 Y HA 0.596 5.118 4.550 -0.046 0.000 0.340 160 Y C 1.071 176.971 175.900 -0.001 0.000 1.097 160 Y CA -0.751 57.348 58.100 -0.002 0.000 1.037 160 Y CB 1.920 40.370 38.460 -0.017 0.000 1.305 160 Y HN 0.319 nan 8.280 nan 0.000 0.463 161 G N -0.312 108.592 108.800 0.174 0.000 2.632 161 G HA2 -0.028 3.905 3.960 -0.046 0.000 0.220 161 G HA3 -0.028 3.905 3.960 -0.046 0.000 0.220 161 G C -0.613 174.340 174.900 0.088 0.000 1.439 161 G CA 0.482 45.641 45.100 0.099 0.000 0.934 161 G HN 0.496 nan 8.290 nan 0.000 0.536 162 D N -0.196 120.238 120.400 0.058 0.000 2.373 162 D HA 0.284 4.896 4.640 -0.046 0.000 0.227 162 D C 1.238 177.511 176.300 -0.044 0.000 1.091 162 D CA -0.563 53.443 54.000 0.009 0.000 0.840 162 D CB 1.703 42.499 40.800 -0.006 0.000 1.060 162 D HN -0.028 nan 8.370 nan 0.000 0.502 163 V N 4.424 124.249 119.914 -0.149 0.000 2.469 163 V HA -0.212 3.881 4.120 -0.046 0.000 0.251 163 V C 1.828 177.695 176.094 -0.379 0.000 1.064 163 V CA 1.888 63.903 62.300 -0.475 0.000 1.066 163 V CB -0.057 31.322 31.823 -0.740 0.000 0.667 163 V HN 0.568 nan 8.190 nan 0.000 0.461 164 V N -0.108 119.670 119.914 -0.227 0.000 2.358 164 V HA -0.224 3.868 4.120 -0.046 0.000 0.246 164 V C 2.574 178.589 176.094 -0.131 0.000 1.047 164 V CA 2.660 64.852 62.300 -0.180 0.000 1.035 164 V CB -1.174 30.582 31.823 -0.111 0.000 0.658 164 V HN 0.632 nan 8.190 nan 0.000 0.452 165 T N -0.368 114.137 114.554 -0.081 0.000 2.777 165 T HA -0.166 4.157 4.350 -0.046 0.000 0.266 165 T C 1.659 176.348 174.700 -0.018 0.000 1.040 165 T CA 1.603 63.682 62.100 -0.034 0.000 1.141 165 T CB -0.358 68.506 68.868 -0.007 0.000 0.868 165 T HN 0.463 nan 8.240 nan 0.000 0.444 166 D N 0.825 121.213 120.400 -0.020 0.000 2.117 166 D HA -0.042 4.571 4.640 -0.046 0.000 0.197 166 D C 2.270 178.571 176.300 0.001 0.000 0.987 166 D CA 0.604 54.635 54.000 0.051 0.000 0.829 166 D CB -0.514 40.390 40.800 0.173 0.000 0.961 166 D HN 0.185 nan 8.370 nan 0.000 0.460 167 V N 0.907 120.691 119.914 -0.217 0.000 2.295 167 V HA -0.215 3.878 4.120 -0.046 0.000 0.246 167 V C 2.592 178.658 176.094 -0.047 0.000 1.049 167 V CA 1.556 63.639 62.300 -0.361 0.000 1.024 167 V CB -0.388 31.090 31.823 -0.575 0.000 0.648 167 V HN 0.121 nan 8.190 nan 0.000 0.447 168 R N 0.020 120.492 120.500 -0.046 0.000 2.083 168 R HA -0.198 4.114 4.340 -0.046 0.000 0.237 168 R C 2.050 178.385 176.300 0.059 0.000 1.137 168 R CA 2.157 58.263 56.100 0.009 0.000 0.951 168 R CB -0.367 29.930 30.300 -0.004 0.000 0.851 168 R HN 0.510 nan 8.270 nan 0.000 0.434 169 D N -0.209 120.236 120.400 0.075 0.000 2.144 169 D HA -0.182 4.431 4.640 -0.046 0.000 0.199 169 D C 1.566 177.941 176.300 0.124 0.000 0.984 169 D CA 1.040 55.093 54.000 0.088 0.000 0.834 169 D CB -0.305 40.549 40.800 0.090 0.000 0.955 169 D HN 0.245 nan 8.370 nan 0.000 0.465 170 F N 1.369 121.353 119.950 0.055 0.000 2.113 170 F HA -0.106 4.394 4.527 -0.045 0.000 0.297 170 F C 2.091 177.924 175.800 0.054 0.000 1.103 170 F CA 1.083 59.138 58.000 0.091 0.000 1.248 170 F CB -0.257 38.874 39.000 0.219 0.000 0.999 170 F HN -0.142 nan 8.300 nan 0.000 0.475 171 L N 0.103 121.396 121.223 0.117 0.000 2.083 171 L HA -0.168 4.145 4.340 -0.046 0.000 0.209 171 L C 2.834 179.610 176.870 -0.158 0.000 1.083 171 L CA 1.026 55.838 54.840 -0.046 0.000 0.752 171 L CB -1.209 40.881 42.059 0.052 0.000 0.899 171 L HN 0.286 nan 8.230 nan 0.000 0.433 172 A N 0.193 122.971 122.820 -0.071 0.000 1.902 172 A HA -0.188 4.105 4.320 -0.046 0.000 0.217 172 A C 2.542 180.068 177.584 -0.096 0.000 1.181 172 A CA 1.806 53.813 52.037 -0.050 0.000 0.623 172 A CB -0.697 18.312 19.000 0.016 0.000 0.818 172 A HN 0.396 nan 8.150 nan 0.000 0.443 173 A N -0.616 122.126 122.820 -0.131 0.000 1.930 173 A HA -0.128 4.164 4.320 -0.046 0.000 0.217 173 A C 2.179 179.633 177.584 -0.217 0.000 1.175 173 A CA 1.480 53.427 52.037 -0.151 0.000 0.627 173 A CB -0.381 18.534 19.000 -0.142 0.000 0.815 173 A HN 0.383 nan 8.150 nan 0.000 0.443 174 R N -0.122 120.167 120.500 -0.351 0.000 2.075 174 R HA 0.017 4.330 4.340 -0.046 0.000 0.232 174 R C 2.376 178.558 176.300 -0.196 0.000 1.126 174 R CA 1.413 57.335 56.100 -0.297 0.000 0.963 174 R CB -1.482 28.588 30.300 -0.383 0.000 0.858 174 R HN 0.510 nan 8.270 nan 0.000 0.435 175 A N 1.043 123.716 122.820 -0.245 0.000 1.902 175 A HA -0.226 4.067 4.320 -0.046 0.000 0.217 175 A C 2.226 179.741 177.584 -0.117 0.000 1.181 175 A CA 1.643 53.521 52.037 -0.266 0.000 0.623 175 A CB -0.410 18.274 19.000 -0.527 0.000 0.818 175 A HN 0.246 nan 8.150 nan 0.000 0.443 176 Q N -0.032 119.720 119.800 -0.080 0.000 2.096 176 Q HA -0.072 4.241 4.340 -0.046 0.000 0.204 176 Q C 2.052 178.025 176.000 -0.045 0.000 0.982 176 Q CA 2.291 58.074 55.803 -0.034 0.000 0.850 176 Q CB -0.637 28.085 28.738 -0.026 0.000 0.901 176 Q HN 0.560 nan 8.270 nan 0.000 0.422 177 A N -0.021 122.759 122.820 -0.068 0.000 1.902 177 A HA -0.126 4.167 4.320 -0.046 0.000 0.217 177 A C 2.133 179.681 177.584 -0.060 0.000 1.181 177 A CA 1.394 53.398 52.037 -0.055 0.000 0.623 177 A CB -0.760 18.206 19.000 -0.056 0.000 0.818 177 A HN 0.451 nan 8.150 nan 0.000 0.443 178 L N -1.115 120.054 121.223 -0.090 0.000 2.017 178 L HA -0.207 4.106 4.340 -0.046 0.000 0.208 178 L C 2.898 179.723 176.870 -0.075 0.000 1.073 178 L CA 1.648 56.416 54.840 -0.120 0.000 0.745 178 L CB -0.473 41.472 42.059 -0.190 0.000 0.894 178 L HN 0.348 nan 8.230 nan 0.000 0.432 179 R N -0.193 120.280 120.500 -0.045 0.000 2.096 179 R HA -0.149 4.163 4.340 -0.046 0.000 0.235 179 R C 1.857 178.148 176.300 -0.015 0.000 1.127 179 R CA 1.381 57.473 56.100 -0.014 0.000 0.968 179 R CB -0.377 29.935 30.300 0.021 0.000 0.861 179 R HN 0.351 nan 8.270 nan 0.000 0.440 180 D N 0.560 120.948 120.400 -0.019 0.000 2.221 180 D HA -0.118 4.495 4.640 -0.046 0.000 0.204 180 D C 1.295 177.584 176.300 -0.019 0.000 0.982 180 D CA 1.261 55.252 54.000 -0.015 0.000 0.857 180 D CB -0.017 40.773 40.800 -0.016 0.000 0.934 180 D HN 0.264 nan 8.370 nan 0.000 0.475 181 A N -0.718 122.085 122.820 -0.028 0.000 2.307 181 A HA 0.473 4.766 4.320 -0.046 0.000 0.218 181 A C 1.679 179.246 177.584 -0.029 0.000 1.228 181 A CA 0.888 52.908 52.037 -0.029 0.000 0.857 181 A CB 0.038 19.016 19.000 -0.037 0.000 0.897 181 A HN 0.229 nan 8.150 nan 0.000 0.495 182 G N -1.732 107.053 108.800 -0.025 0.000 2.179 182 G HA2 -0.180 3.753 3.960 -0.046 0.000 0.220 182 G HA3 -0.180 3.753 3.960 -0.046 0.000 0.220 182 G C 0.143 175.028 174.900 -0.024 0.000 0.990 182 G CA -0.047 45.040 45.100 -0.021 0.000 0.646 182 G HN 0.682 nan 8.290 nan 0.000 0.517 183 V N 2.025 121.917 119.914 -0.037 0.000 2.479 183 V HA 0.538 4.631 4.120 -0.046 0.000 0.281 183 V C 1.277 177.365 176.094 -0.011 0.000 1.031 183 V CA 0.106 62.381 62.300 -0.041 0.000 1.038 183 V CB 0.881 32.652 31.823 -0.086 0.000 0.981 183 V HN 1.149 nan 8.190 nan 0.000 0.478 184 A N 4.757 127.578 122.820 0.000 0.000 2.511 184 A HA 0.484 4.777 4.320 -0.046 0.000 0.242 184 A C 1.621 179.236 177.584 0.052 0.000 1.069 184 A CA 0.358 52.407 52.037 0.020 0.000 0.763 184 A CB 0.285 19.294 19.000 0.015 0.000 1.001 184 A HN 1.338 nan 8.150 nan 0.000 0.498 185 A N 1.831 124.696 122.820 0.076 0.000 1.986 185 A HA -0.165 4.127 4.320 -0.046 0.000 0.220 185 A C 1.815 179.491 177.584 0.153 0.000 1.171 185 A CA 1.761 53.892 52.037 0.157 0.000 0.640 185 A CB -0.435 18.610 19.000 0.076 0.000 0.811 185 A HN 0.923 nan 8.150 nan 0.000 0.451 186 E N 0.199 120.445 120.200 0.076 0.000 2.409 186 E HA -0.163 4.160 4.350 -0.046 0.000 0.198 186 E C 1.522 178.183 176.600 0.102 0.000 1.024 186 E CA 0.794 57.239 56.400 0.074 0.000 0.861 186 E CB -0.361 29.362 29.700 0.040 0.000 0.788 186 E HN 0.685 nan 8.360 nan 0.000 0.521 187 R N 0.489 121.044 120.500 0.091 0.000 2.313 187 R HA 0.282 4.594 4.340 -0.046 0.000 0.199 187 R C 0.529 176.887 176.300 0.097 0.000 0.958 187 R CA 0.149 56.296 56.100 0.078 0.000 1.047 187 R CB 0.155 30.474 30.300 0.031 0.000 0.955 187 R HN 0.150 nan 8.270 nan 0.000 0.481 188 I N 1.031 121.693 120.570 0.153 0.000 2.377 188 I HA 0.206 4.349 4.170 -0.046 0.000 0.293 188 I C 0.252 176.504 176.117 0.225 0.000 0.987 188 I CA -0.954 60.429 61.300 0.139 0.000 1.185 188 I CB 1.425 39.468 38.000 0.072 0.000 1.341 188 I HN 0.088 nan 8.210 nan 0.000 0.455 189 C N 5.146 124.534 119.300 0.146 0.000 2.771 189 C HA 0.930 5.363 4.460 -0.046 0.000 0.333 189 C C -0.043 174.985 174.990 0.063 0.000 1.267 189 C CA -0.676 58.426 59.018 0.141 0.000 1.721 189 C CB 1.167 28.982 27.740 0.124 0.000 2.222 189 C HN 0.674 nan 8.230 nan 0.000 0.485 190 V N -1.121 118.823 119.914 0.050 0.000 3.074 190 V HA 0.878 4.971 4.120 -0.046 0.000 0.314 190 V C -1.467 174.632 176.094 0.008 0.000 1.117 190 V CA -0.156 62.151 62.300 0.013 0.000 1.014 190 V CB 1.909 33.725 31.823 -0.012 0.000 1.057 190 V HN 1.123 nan 8.190 nan 0.000 0.438 191 D N 2.061 122.455 120.400 -0.010 0.000 2.970 191 D HA 0.501 5.113 4.640 -0.046 0.000 0.230 191 D C -2.372 173.865 176.300 -0.106 0.000 1.276 191 D CA -1.662 52.308 54.000 -0.049 0.000 0.910 191 D CB 3.023 43.799 40.800 -0.040 0.000 1.590 191 D HN 0.388 nan 8.370 nan 0.000 0.551 192 P HA 0.134 nan 4.420 nan 0.000 0.237 192 P C 0.674 177.749 177.300 -0.375 0.000 1.178 192 P CA 0.673 63.556 63.100 -0.362 0.000 0.766 192 P CB 0.191 31.531 31.700 -0.600 0.000 0.876 193 G N 0.212 108.831 108.800 -0.303 0.000 2.368 193 G HA2 -0.240 3.692 3.960 -0.046 0.000 0.290 193 G HA3 -0.240 3.692 3.960 -0.046 0.000 0.290 193 G C -0.340 174.598 174.900 0.063 0.000 1.098 193 G CA -0.725 44.317 45.100 -0.096 0.000 1.073 193 G HN 0.093 nan 8.290 nan 0.000 0.511 194 F N 0.186 120.213 119.950 0.130 0.000 2.602 194 F HA 0.365 4.864 4.527 -0.047 0.000 0.385 194 F C 1.791 177.621 175.800 0.051 0.000 1.063 194 F CA 1.739 59.764 58.000 0.042 0.000 1.233 194 F CB 0.889 39.862 39.000 -0.044 0.000 1.067 194 F HN 1.119 nan 8.300 nan 0.000 0.564 195 G N 2.684 111.557 108.800 0.121 0.000 2.159 195 G HA2 -0.313 3.620 3.960 -0.046 0.000 0.256 195 G HA3 -0.313 3.620 3.960 -0.046 0.000 0.256 195 G C -0.157 174.571 174.900 -0.287 0.000 0.977 195 G CA -0.530 44.506 45.100 -0.106 0.000 0.652 195 G HN 0.491 nan 8.290 nan 0.000 0.531 196 F N 1.127 121.048 119.950 -0.049 0.000 2.310 196 F HA 0.524 5.024 4.527 -0.044 0.000 0.365 196 F C 1.285 177.034 175.800 -0.085 0.000 1.080 196 F CA 0.131 58.064 58.000 -0.112 0.000 1.187 196 F CB 1.334 40.215 39.000 -0.197 0.000 1.465 196 F HN 0.705 nan 8.300 nan 0.000 0.496 197 G N 2.015 110.849 108.800 0.056 0.000 2.212 197 G HA2 -0.276 3.656 3.960 -0.046 0.000 0.255 197 G HA3 -0.276 3.656 3.960 -0.046 0.000 0.255 197 G C -0.299 174.707 174.900 0.175 0.000 1.062 197 G CA -0.412 44.727 45.100 0.066 0.000 0.815 197 G HN 0.464 nan 8.290 nan 0.000 0.497 198 K N -0.229 120.251 120.400 0.133 0.000 2.316 198 K HA 0.770 5.063 4.320 -0.046 0.000 0.251 198 K C 0.522 177.183 176.600 0.101 0.000 0.934 198 K CA 0.033 56.416 56.287 0.159 0.000 0.802 198 K CB 1.876 34.421 32.500 0.076 0.000 1.171 198 K HN 0.783 nan 8.250 nan 0.000 0.426 199 A N 2.098 124.988 122.820 0.117 0.000 2.566 199 A HA -0.013 4.280 4.320 -0.046 0.000 0.245 199 A C 1.406 179.031 177.584 0.068 0.000 1.056 199 A CA 0.016 52.101 52.037 0.080 0.000 0.757 199 A CB 0.067 19.119 19.000 0.085 0.000 0.979 199 A HN 0.734 nan 8.150 nan 0.000 0.508 200 V N 3.580 123.526 119.914 0.053 0.000 2.380 200 V HA -0.208 3.885 4.120 -0.046 0.000 0.251 200 V C 1.900 178.054 176.094 0.100 0.000 1.063 200 V CA 3.037 65.367 62.300 0.050 0.000 1.055 200 V CB -0.281 31.562 31.823 0.034 0.000 0.657 200 V HN 0.698 nan 8.190 nan 0.000 0.455 201 V N -0.811 119.185 119.914 0.138 0.000 2.721 201 V HA 0.041 4.133 4.120 -0.046 0.000 0.236 201 V C 2.203 178.450 176.094 0.255 0.000 1.116 201 V CA 1.337 63.793 62.300 0.260 0.000 1.148 201 V CB -0.403 31.515 31.823 0.159 0.000 0.886 201 V HN 0.436 nan 8.190 nan 0.000 0.490 202 D N 0.642 121.125 120.400 0.138 0.000 2.117 202 D HA -0.159 4.453 4.640 -0.046 0.000 0.197 202 D C 1.780 178.134 176.300 0.091 0.000 0.987 202 D CA 1.554 55.618 54.000 0.107 0.000 0.829 202 D CB -0.176 40.664 40.800 0.068 0.000 0.961 202 D HN 0.382 nan 8.370 nan 0.000 0.460 203 D N 0.155 120.594 120.400 0.064 0.000 2.120 203 D HA -0.055 4.557 4.640 -0.046 0.000 0.202 203 D C 1.786 178.081 176.300 -0.007 0.000 0.972 203 D CA 0.485 54.481 54.000 -0.008 0.000 0.837 203 D CB -0.300 40.487 40.800 -0.021 0.000 0.989 203 D HN 0.089 nan 8.370 nan 0.000 0.469 204 N N 0.212 118.932 118.700 0.034 0.000 2.120 204 N HA -0.151 4.561 4.740 -0.046 0.000 0.188 204 N C 1.812 177.311 175.510 -0.020 0.000 1.024 204 N CA 0.826 53.905 53.050 0.048 0.000 0.852 204 N CB -0.399 38.062 38.487 -0.043 0.000 1.003 204 N HN 0.318 nan 8.380 nan 0.000 0.424 205 Y N 1.106 121.449 120.300 0.072 0.000 2.395 205 Y HA 0.104 4.627 4.550 -0.045 0.000 0.293 205 Y C 2.332 178.252 175.900 0.035 0.000 1.123 205 Y CA 0.567 58.689 58.100 0.036 0.000 1.227 205 Y CB -0.379 38.081 38.460 0.000 0.000 1.012 205 Y HN 0.029 nan 8.280 nan 0.000 0.552 206 A N 0.224 123.124 122.820 0.133 0.000 1.877 206 A HA -0.163 4.130 4.320 -0.046 0.000 0.216 206 A C 2.165 179.768 177.584 0.031 0.000 1.186 206 A CA 1.588 53.657 52.037 0.054 0.000 0.620 206 A CB -1.035 17.963 19.000 -0.002 0.000 0.822 206 A HN 0.463 nan 8.150 nan 0.000 0.443 207 L N -1.125 120.112 121.223 0.023 0.000 2.093 207 L HA -0.143 4.170 4.340 -0.046 0.000 0.208 207 L C 2.521 179.482 176.870 0.152 0.000 1.085 207 L CA 0.901 55.742 54.840 0.002 0.000 0.755 207 L CB -0.462 41.508 42.059 -0.148 0.000 0.904 207 L HN 0.447 nan 8.230 nan 0.000 0.435 208 L N 0.171 121.545 121.223 0.252 0.000 2.044 208 L HA -0.052 4.261 4.340 -0.046 0.000 0.205 208 L C 2.626 179.550 176.870 0.090 0.000 1.075 208 L CA 1.980 56.922 54.840 0.169 0.000 0.747 208 L CB -0.863 41.166 42.059 -0.050 0.000 0.903 208 L HN 0.120 nan 8.230 nan 0.000 0.435 209 A N -0.485 122.389 122.820 0.090 0.000 1.933 209 A HA 0.016 4.308 4.320 -0.046 0.000 0.218 209 A C 2.020 179.620 177.584 0.026 0.000 1.175 209 A CA 1.558 53.630 52.037 0.058 0.000 0.628 209 A CB -0.918 18.119 19.000 0.061 0.000 0.814 209 A HN 0.541 nan 8.150 nan 0.000 0.444 210 A N -1.288 121.542 122.820 0.017 0.000 2.610 210 A HA 0.501 4.793 4.320 -0.046 0.000 0.286 210 A C 1.368 178.936 177.584 -0.026 0.000 1.306 210 A CA 0.014 52.044 52.037 -0.013 0.000 0.942 210 A CB -0.445 18.541 19.000 -0.024 0.000 1.112 210 A HN 0.401 nan 8.150 nan 0.000 0.527 211 L N 0.943 122.163 121.223 -0.005 0.000 2.021 211 L HA -0.121 4.192 4.340 -0.046 0.000 0.215 211 L C -0.749 176.085 176.870 -0.059 0.000 1.074 211 L CA 2.861 57.696 54.840 -0.009 0.000 0.760 211 L CB -0.865 41.213 42.059 0.031 0.000 0.889 211 L HN 0.245 nan 8.230 nan 0.000 0.433 212 P HA -0.133 nan 4.420 nan 0.000 0.218 212 P C 0.761 178.002 177.300 -0.100 0.000 1.148 212 P CA 1.553 64.559 63.100 -0.157 0.000 0.822 212 P CB -0.177 31.378 31.700 -0.240 0.000 0.784 213 D N -1.451 118.904 120.400 -0.075 0.000 2.363 213 D HA -0.055 4.557 4.640 -0.046 0.000 0.226 213 D C 1.669 177.940 176.300 -0.049 0.000 1.020 213 D CA 1.152 55.120 54.000 -0.053 0.000 0.892 213 D CB -0.600 40.172 40.800 -0.047 0.000 0.900 213 D HN 0.312 nan 8.370 nan 0.000 0.531 214 T N -2.018 112.499 114.554 -0.062 0.000 3.055 214 T HA 0.174 4.497 4.350 -0.046 0.000 0.265 214 T C 0.994 175.676 174.700 -0.030 0.000 1.111 214 T CA 0.054 62.109 62.100 -0.075 0.000 1.118 214 T CB 0.144 68.938 68.868 -0.122 0.000 0.909 214 T HN 0.047 nan 8.240 nan 0.000 0.501 215 A N 3.615 126.435 122.820 0.000 0.000 2.260 215 A HA 0.672 4.964 4.320 -0.046 0.000 0.308 215 A C -2.200 175.443 177.584 0.098 0.000 1.254 215 A CA -1.930 50.144 52.037 0.062 0.000 0.874 215 A CB 0.588 19.638 19.000 0.083 0.000 1.153 215 A HN 0.304 nan 8.150 nan 0.000 0.527 216 P HA 0.394 nan 4.420 nan 0.000 0.275 216 P C -0.243 177.208 177.300 0.252 0.000 1.266 216 P CA -0.226 62.981 63.100 0.179 0.000 0.793 216 P CB 0.784 32.589 31.700 0.175 0.000 1.074 217 A N 1.070 123.985 122.820 0.158 0.000 2.309 217 A HA 0.398 4.691 4.320 -0.046 0.000 0.298 217 A C 0.550 178.086 177.584 -0.079 0.000 1.165 217 A CA -0.605 51.450 52.037 0.030 0.000 0.821 217 A CB 0.112 19.123 19.000 0.019 0.000 1.102 217 A HN 0.412 nan 8.150 nan 0.000 0.500 218 R N 1.943 122.192 120.500 -0.418 0.000 2.738 218 R HA 0.205 4.517 4.340 -0.046 0.000 0.275 218 R C -1.613 174.588 176.300 -0.165 0.000 1.121 218 R CA -1.330 54.467 56.100 -0.506 0.000 1.207 218 R CB -0.010 29.923 30.300 -0.612 0.000 1.141 218 R HN 0.446 nan 8.270 nan 0.000 0.571 219 P HA -0.154 nan 4.420 nan 0.000 0.218 219 P C 0.218 177.493 177.300 -0.042 0.000 1.149 219 P CA 1.261 64.338 63.100 -0.039 0.000 0.817 219 P CB 0.030 31.719 31.700 -0.018 0.000 0.785 220 D N -1.597 118.767 120.400 -0.061 0.000 2.378 220 D HA 0.022 4.635 4.640 -0.046 0.000 0.227 220 D C 1.471 177.748 176.300 -0.038 0.000 1.012 220 D CA 0.834 54.807 54.000 -0.044 0.000 0.905 220 D CB -1.034 39.738 40.800 -0.046 0.000 0.895 220 D HN 0.248 nan 8.370 nan 0.000 0.532 221 G N -0.066 108.707 108.800 -0.045 0.000 2.225 221 G HA2 -0.314 3.618 3.960 -0.046 0.000 0.254 221 G HA3 -0.314 3.618 3.960 -0.046 0.000 0.254 221 G C 0.415 175.302 174.900 -0.021 0.000 0.988 221 G CA -0.029 45.056 45.100 -0.024 0.000 0.625 221 G HN 0.437 nan 8.290 nan 0.000 0.527 222 R N 1.071 121.545 120.500 -0.044 0.000 2.490 222 R HA 0.558 4.871 4.340 -0.046 0.000 0.280 222 R C 0.890 177.157 176.300 -0.055 0.000 1.077 222 R CA 0.317 56.404 56.100 -0.022 0.000 1.065 222 R CB 0.836 31.114 30.300 -0.035 0.000 1.003 222 R HN 0.570 nan 8.270 nan 0.000 0.470 223 A N 3.425 126.268 122.820 0.039 0.000 2.498 223 A HA 0.035 4.328 4.320 -0.046 0.000 0.239 223 A C -0.547 177.052 177.584 0.024 0.000 1.068 223 A CA -0.063 52.009 52.037 0.057 0.000 0.766 223 A CB -0.028 19.053 19.000 0.134 0.000 1.003 223 A HN 0.586 nan 8.150 nan 0.000 0.497 224 Y N 2.824 123.163 120.300 0.065 0.000 2.810 224 Y HA 0.116 4.636 4.550 -0.050 0.000 0.332 224 Y C -1.315 174.619 175.900 0.057 0.000 1.243 224 Y CA -0.541 57.593 58.100 0.057 0.000 1.537 224 Y CB -0.044 38.440 38.460 0.040 0.000 1.265 224 Y HN 0.508 nan 8.280 nan 0.000 0.572 225 P HA 0.127 nan 4.420 nan 0.000 0.271 225 P C -0.586 176.730 177.300 0.026 0.000 1.218 225 P CA 0.154 63.285 63.100 0.051 0.000 0.780 225 P CB 1.082 32.760 31.700 -0.036 0.000 0.901 226 I N 2.647 123.192 120.570 -0.042 0.000 2.354 226 I HA 0.324 4.466 4.170 -0.046 0.000 0.292 226 I C 0.485 176.562 176.117 -0.066 0.000 0.989 226 I CA -0.940 60.345 61.300 -0.025 0.000 1.188 226 I CB 1.538 39.533 38.000 -0.010 0.000 1.342 226 I HN 0.210 nan 8.210 nan 0.000 0.457 227 L N 6.693 127.901 121.223 -0.024 0.000 2.282 227 L HA 0.776 5.089 4.340 -0.046 0.000 0.288 227 L C -0.277 176.611 176.870 0.030 0.000 1.033 227 L CA -0.180 54.654 54.840 -0.009 0.000 0.807 227 L CB 1.075 43.140 42.059 0.010 0.000 1.209 227 L HN 0.746 nan 8.230 nan 0.000 0.423 228 A N 3.515 126.369 122.820 0.056 0.000 2.343 228 A HA 0.781 5.074 4.320 -0.046 0.000 0.316 228 A C -0.289 177.368 177.584 0.121 0.000 1.104 228 A CA -0.234 51.903 52.037 0.166 0.000 0.768 228 A CB 1.500 20.610 19.000 0.183 0.000 1.213 228 A HN 0.808 nan 8.150 nan 0.000 0.456 229 G N 1.363 110.290 108.800 0.211 0.000 2.728 229 G HA2 0.523 4.456 3.960 -0.046 0.000 0.296 229 G HA3 0.523 4.456 3.960 -0.046 0.000 0.296 229 G C -0.191 174.778 174.900 0.114 0.000 1.401 229 G CA -0.312 44.860 45.100 0.119 0.000 1.007 229 G HN 0.602 nan 8.290 nan 0.000 0.527 230 M N 1.362 120.935 119.600 -0.045 0.000 2.300 230 M HA 0.199 4.651 4.480 -0.046 0.000 0.313 230 M C 1.308 177.573 176.300 -0.058 0.000 0.988 230 M CA -0.201 55.016 55.300 -0.138 0.000 1.012 230 M CB 1.204 33.571 32.600 -0.390 0.000 1.586 230 M HN 0.467 nan 8.290 nan 0.000 0.562 231 S N 1.661 117.367 115.700 0.009 0.000 2.546 231 S HA 0.086 4.529 4.470 -0.046 0.000 0.290 231 S C 0.945 175.637 174.600 0.154 0.000 1.262 231 S CA 0.601 58.859 58.200 0.097 0.000 1.083 231 S CB 0.008 63.299 63.200 0.152 0.000 0.859 231 S HN 0.605 nan 8.310 nan 0.000 0.495 232 R N 1.060 121.596 120.500 0.062 0.000 3.953 232 R HA -0.156 4.156 4.340 -0.046 0.000 0.340 232 R C -0.160 176.128 176.300 -0.021 0.000 1.195 232 R CA 1.185 57.278 56.100 -0.011 0.000 0.929 232 R CB -1.761 28.468 30.300 -0.119 0.000 1.402 232 R HN 0.618 nan 8.270 nan 0.000 0.540 233 K N -0.074 120.315 120.400 -0.018 0.000 2.107 233 K HA 0.268 4.561 4.320 -0.046 0.000 0.251 233 K C 1.169 177.743 176.600 -0.044 0.000 1.012 233 K CA -0.184 56.080 56.287 -0.038 0.000 0.920 233 K CB 0.751 33.223 32.500 -0.048 0.000 1.033 233 K HN -0.096 nan 8.250 nan 0.000 0.478 234 S N 1.397 117.067 115.700 -0.050 0.000 2.400 234 S HA -0.200 4.243 4.470 -0.046 0.000 0.232 234 S C 1.895 176.490 174.600 -0.008 0.000 1.025 234 S CA 1.822 60.002 58.200 -0.033 0.000 0.993 234 S CB -0.277 62.897 63.200 -0.043 0.000 0.808 234 S HN 0.663 nan 8.310 nan 0.000 0.478 235 M N 0.400 119.985 119.600 -0.025 0.000 2.267 235 M HA -0.075 4.378 4.480 -0.046 0.000 0.263 235 M C 1.622 177.985 176.300 0.104 0.000 1.063 235 M CA 1.626 56.932 55.300 0.010 0.000 1.090 235 M CB -0.747 31.741 32.600 -0.188 0.000 1.392 235 M HN 0.195 nan 8.290 nan 0.000 0.422 236 L N 0.429 121.672 121.223 0.033 0.000 2.102 236 L HA 0.137 4.450 4.340 -0.046 0.000 0.202 236 L C 2.950 179.845 176.870 0.040 0.000 1.076 236 L CA 0.989 55.863 54.840 0.057 0.000 0.761 236 L CB -1.411 40.651 42.059 0.005 0.000 0.921 236 L HN 0.475 nan 8.230 nan 0.000 0.444 237 G N 0.251 109.059 108.800 0.015 0.000 2.469 237 G HA2 -0.288 3.645 3.960 -0.046 0.000 0.220 237 G HA3 -0.288 3.645 3.960 -0.046 0.000 0.220 237 G C 1.754 176.662 174.900 0.013 0.000 1.136 237 G CA 0.936 46.039 45.100 0.005 0.000 0.759 237 G HN 0.449 nan 8.290 nan 0.000 0.562 238 A N 0.276 123.114 122.820 0.030 0.000 2.019 238 A HA 0.091 4.384 4.320 -0.046 0.000 0.219 238 A C 2.498 180.093 177.584 0.019 0.000 1.164 238 A CA 2.259 54.315 52.037 0.031 0.000 0.644 238 A CB -0.442 18.591 19.000 0.056 0.000 0.805 238 A HN 0.999 nan 8.150 nan 0.000 0.449 239 V N -2.268 117.661 119.914 0.024 0.000 3.650 239 V HA 0.296 4.389 4.120 -0.046 0.000 0.271 239 V C 1.200 177.282 176.094 -0.020 0.000 1.281 239 V CA 0.703 62.991 62.300 -0.020 0.000 1.120 239 V CB -0.538 31.246 31.823 -0.064 0.000 0.856 239 V HN 0.643 nan 8.190 nan 0.000 0.443 240 I N -1.761 118.805 120.570 -0.006 0.000 3.654 240 I HA 0.786 4.928 4.170 -0.046 0.000 0.337 240 I C 1.006 177.117 176.117 -0.010 0.000 1.568 240 I CA 0.188 61.482 61.300 -0.010 0.000 1.115 240 I CB 0.058 38.054 38.000 -0.006 0.000 1.300 240 I HN 0.278 nan 8.210 nan 0.000 0.471 241 G N 1.329 110.123 108.800 -0.011 0.000 2.136 241 G HA2 -0.175 3.757 3.960 -0.046 0.000 0.242 241 G HA3 -0.175 3.757 3.960 -0.046 0.000 0.242 241 G C 0.988 175.883 174.900 -0.009 0.000 0.989 241 G CA -0.075 45.019 45.100 -0.011 0.000 0.682 241 G HN 1.667 nan 8.290 nan 0.000 0.522 242 G N -0.949 107.846 108.800 -0.007 0.000 2.149 242 G HA2 -0.237 3.696 3.960 -0.046 0.000 0.235 242 G HA3 -0.237 3.696 3.960 -0.046 0.000 0.235 242 G C 0.323 175.216 174.900 -0.011 0.000 1.018 242 G CA 0.886 45.981 45.100 -0.008 0.000 0.728 242 G HN 0.996 nan 8.290 nan 0.000 0.508 243 K N 1.027 121.420 120.400 -0.012 0.000 2.355 243 K HA 0.320 4.612 4.320 -0.046 0.000 0.270 243 K C -1.785 174.803 176.600 -0.020 0.000 1.003 243 K CA -0.881 55.397 56.287 -0.015 0.000 0.957 243 K CB 0.898 33.389 32.500 -0.015 0.000 0.939 243 K HN 0.226 nan 8.250 nan 0.000 0.482 244 P HA 0.138 nan 4.420 nan 0.000 0.276 244 P C -2.305 174.971 177.300 -0.040 0.000 1.261 244 P CA -1.665 61.417 63.100 -0.030 0.000 0.800 244 P CB 0.258 31.941 31.700 -0.028 0.000 1.066 245 P HA -0.137 nan 4.420 nan 0.000 0.216 245 P C 1.651 178.900 177.300 -0.085 0.000 1.154 245 P CA 1.646 64.700 63.100 -0.077 0.000 0.865 245 P CB -0.232 31.410 31.700 -0.097 0.000 0.789 246 L N -0.963 120.215 121.223 -0.074 0.000 2.362 246 L HA -0.101 4.211 4.340 -0.046 0.000 0.219 246 L C 1.478 178.321 176.870 -0.045 0.000 1.134 246 L CA 1.182 55.983 54.840 -0.066 0.000 0.807 246 L CB -0.685 41.343 42.059 -0.053 0.000 0.927 246 L HN 0.054 nan 8.230 nan 0.000 0.447 247 E N -0.069 120.109 120.200 -0.037 0.000 2.437 247 E HA 0.078 4.400 4.350 -0.046 0.000 0.195 247 E C 0.744 177.330 176.600 -0.023 0.000 1.029 247 E CA -0.136 56.248 56.400 -0.026 0.000 0.948 247 E CB 0.393 30.080 29.700 -0.021 0.000 1.082 247 E HN 0.347 nan 8.360 nan 0.000 0.456 248 R N 0.002 120.485 120.500 -0.029 0.000 2.577 248 R HA 0.135 4.448 4.340 -0.046 0.000 0.344 248 R C 1.302 177.593 176.300 -0.015 0.000 1.037 248 R CA -0.058 56.029 56.100 -0.022 0.000 1.102 248 R CB 0.649 30.933 30.300 -0.027 0.000 1.313 248 R HN -0.008 nan 8.270 nan 0.000 0.561 249 V N 0.674 120.580 119.914 -0.013 0.000 2.270 249 V HA -0.235 3.858 4.120 -0.046 0.000 0.245 249 V C 2.467 178.560 176.094 -0.002 0.000 1.043 249 V CA 2.345 64.642 62.300 -0.004 0.000 1.014 249 V CB -0.505 31.316 31.823 -0.002 0.000 0.645 249 V HN 0.407 nan 8.190 nan 0.000 0.447 250 A N 0.118 122.936 122.820 -0.003 0.000 1.902 250 A HA -0.115 4.178 4.320 -0.046 0.000 0.217 250 A C 2.419 180.002 177.584 -0.002 0.000 1.181 250 A CA 2.126 54.162 52.037 -0.001 0.000 0.623 250 A CB -0.831 18.169 19.000 -0.000 0.000 0.818 250 A HN 0.582 nan 8.150 nan 0.000 0.443 251 A N -0.535 122.283 122.820 -0.003 0.000 1.933 251 A HA -0.069 4.223 4.320 -0.046 0.000 0.218 251 A C 2.429 180.007 177.584 -0.011 0.000 1.175 251 A CA 2.086 54.122 52.037 -0.001 0.000 0.628 251 A CB -0.773 18.229 19.000 0.004 0.000 0.814 251 A HN 0.463 nan 8.150 nan 0.000 0.444 252 S N -0.443 115.249 115.700 -0.014 0.000 2.368 252 S HA -0.110 4.332 4.470 -0.046 0.000 0.224 252 S C 1.896 176.477 174.600 -0.030 0.000 1.029 252 S CA 1.306 59.493 58.200 -0.022 0.000 0.988 252 S CB -0.480 62.723 63.200 0.005 0.000 0.838 252 S HN 0.347 nan 8.310 nan 0.000 0.462 253 V N 2.309 122.212 119.914 -0.018 0.000 2.287 253 V HA -0.252 3.840 4.120 -0.046 0.000 0.248 253 V C 2.695 178.771 176.094 -0.030 0.000 1.053 253 V CA 1.802 64.089 62.300 -0.021 0.000 1.027 253 V CB -1.290 30.530 31.823 -0.005 0.000 0.646 253 V HN 0.547 nan 8.190 nan 0.000 0.447 254 A N -0.077 122.731 122.820 -0.019 0.000 1.908 254 A HA -0.165 4.128 4.320 -0.046 0.000 0.218 254 A C 2.423 179.985 177.584 -0.037 0.000 1.181 254 A CA 2.330 54.358 52.037 -0.015 0.000 0.627 254 A CB -0.816 18.184 19.000 -0.000 0.000 0.818 254 A HN 0.597 nan 8.150 nan 0.000 0.445 255 A N -0.265 122.521 122.820 -0.057 0.000 1.898 255 A HA 0.195 4.487 4.320 -0.046 0.000 0.216 255 A C 2.526 180.025 177.584 -0.142 0.000 1.181 255 A CA 2.050 54.019 52.037 -0.112 0.000 0.620 255 A CB -1.064 17.837 19.000 -0.166 0.000 0.819 255 A HN 1.083 nan 8.150 nan 0.000 0.442 256 A N -0.202 122.544 122.820 -0.124 0.000 1.908 256 A HA -0.087 4.205 4.320 -0.046 0.000 0.218 256 A C 2.188 179.666 177.584 -0.177 0.000 1.181 256 A CA 1.587 53.541 52.037 -0.137 0.000 0.627 256 A CB -0.661 18.275 19.000 -0.107 0.000 0.818 256 A HN 0.473 nan 8.150 nan 0.000 0.445 257 L N -1.026 120.106 121.223 -0.152 0.000 2.017 257 L HA -0.253 4.059 4.340 -0.046 0.000 0.208 257 L C 2.840 179.608 176.870 -0.170 0.000 1.073 257 L CA 1.504 56.227 54.840 -0.194 0.000 0.745 257 L CB -0.698 41.319 42.059 -0.069 0.000 0.894 257 L HN 0.665 nan 8.230 nan 0.000 0.432 258 C N -0.026 119.219 119.300 -0.091 0.000 2.413 258 C HA -0.211 4.221 4.460 -0.046 0.000 0.276 258 C C 3.117 178.059 174.990 -0.080 0.000 1.248 258 C CA 0.900 59.887 59.018 -0.053 0.000 1.742 258 C CB -0.802 26.919 27.740 -0.032 0.000 2.017 258 C HN 0.580 nan 8.230 nan 0.000 0.481 259 A N 0.416 123.162 122.820 -0.122 0.000 1.902 259 A HA -0.093 4.199 4.320 -0.046 0.000 0.217 259 A C 2.365 179.866 177.584 -0.138 0.000 1.181 259 A CA 2.633 54.607 52.037 -0.106 0.000 0.623 259 A CB -1.071 17.864 19.000 -0.107 0.000 0.818 259 A HN 1.089 nan 8.150 nan 0.000 0.443 260 V N -1.885 117.869 119.914 -0.266 0.000 2.548 260 V HA -0.153 3.940 4.120 -0.046 0.000 0.249 260 V C 2.153 178.084 176.094 -0.271 0.000 1.055 260 V CA 2.531 64.581 62.300 -0.417 0.000 1.065 260 V CB -0.913 30.396 31.823 -0.857 0.000 0.681 260 V HN 0.504 nan 8.190 nan 0.000 0.462 261 E N 1.327 121.443 120.200 -0.140 0.000 2.110 261 E HA -0.176 4.147 4.350 -0.046 0.000 0.193 261 E C 1.962 178.638 176.600 0.127 0.000 0.988 261 E CA 1.267 57.784 56.400 0.195 0.000 0.804 261 E CB -0.274 29.547 29.700 0.202 0.000 0.745 261 E HN 0.520 nan 8.360 nan 0.000 0.458 262 R N -1.177 119.337 120.500 0.024 0.000 2.449 262 R HA 0.299 4.611 4.340 -0.046 0.000 0.262 262 R C 0.579 176.838 176.300 -0.068 0.000 1.006 262 R CA 0.694 56.784 56.100 -0.017 0.000 1.104 262 R CB 0.151 30.439 30.300 -0.020 0.000 1.206 262 R HN 0.291 nan 8.270 nan 0.000 0.538 263 G N -1.209 107.592 108.800 0.001 0.000 2.141 263 G HA2 -0.282 3.651 3.960 -0.046 0.000 0.242 263 G HA3 -0.282 3.651 3.960 -0.046 0.000 0.242 263 G C 0.252 175.211 174.900 0.098 0.000 0.982 263 G CA -0.042 45.097 45.100 0.065 0.000 0.662 263 G HN 0.547 nan 8.290 nan 0.000 0.527 264 A N -0.010 122.804 122.820 -0.011 0.000 2.520 264 A HA 0.725 5.018 4.320 -0.046 0.000 0.245 264 A C 1.638 179.149 177.584 -0.121 0.000 1.072 264 A CA 1.131 53.133 52.037 -0.058 0.000 0.761 264 A CB 0.493 19.447 19.000 -0.076 0.000 1.004 264 A HN 1.774 nan 8.150 nan 0.000 0.499 265 A N 2.845 125.509 122.820 -0.261 0.000 1.935 265 A HA 0.369 4.662 4.320 -0.046 0.000 0.214 265 A C 0.739 178.090 177.584 -0.389 0.000 1.178 265 A CA 0.917 52.572 52.037 -0.638 0.000 0.640 265 A CB -0.088 18.075 19.000 -1.395 0.000 0.825 265 A HN 0.761 nan 8.150 nan 0.000 0.447 266 I N 0.389 120.828 120.570 -0.218 0.000 2.582 266 I HA 0.412 4.554 4.170 -0.046 0.000 0.292 266 I C -1.119 174.965 176.117 -0.055 0.000 1.066 266 I CA -1.161 60.100 61.300 -0.065 0.000 1.053 266 I CB 2.460 40.459 38.000 -0.001 0.000 1.241 266 I HN 0.037 nan 8.210 nan 0.000 0.421 267 V N 2.725 122.612 119.914 -0.045 0.000 2.495 267 V HA 0.619 4.712 4.120 -0.046 0.000 0.298 267 V C -0.380 175.692 176.094 -0.037 0.000 1.031 267 V CA -0.794 61.477 62.300 -0.048 0.000 0.871 267 V CB 1.632 33.407 31.823 -0.081 0.000 0.988 267 V HN 0.857 nan 8.190 nan 0.000 0.432 268 R N 3.688 124.168 120.500 -0.033 0.000 2.229 268 R HA 0.770 5.083 4.340 -0.046 0.000 0.332 268 R C -0.807 175.443 176.300 -0.084 0.000 0.989 268 R CA -0.278 55.793 56.100 -0.049 0.000 0.842 268 R CB 1.498 31.780 30.300 -0.030 0.000 1.119 268 R HN 1.103 nan 8.270 nan 0.000 0.456 269 V N 1.094 120.941 119.914 -0.111 0.000 3.114 269 V HA 0.400 4.492 4.120 -0.046 0.000 0.308 269 V C -0.211 175.781 176.094 -0.170 0.000 1.168 269 V CA -0.701 61.533 62.300 -0.110 0.000 1.015 269 V CB 2.057 33.857 31.823 -0.038 0.000 1.050 269 V HN 0.895 nan 8.190 nan 0.000 0.433 270 H N -0.027 119.040 119.070 -0.006 0.000 2.399 270 H HA 0.260 4.789 4.556 -0.044 0.000 0.300 270 H C 0.164 175.489 175.328 -0.004 0.000 1.048 270 H CA 1.468 57.514 56.048 -0.003 0.000 1.370 270 H CB 0.381 30.141 29.762 -0.004 0.000 1.428 270 H HN 0.719 nan 8.280 nan 0.000 0.534 271 D N 1.372 121.843 120.400 0.119 0.000 2.500 271 D HA 0.053 4.665 4.640 -0.046 0.000 0.219 271 D C 0.719 177.038 176.300 0.032 0.000 1.137 271 D CA 0.041 54.079 54.000 0.064 0.000 0.946 271 D CB 1.872 42.703 40.800 0.051 0.000 1.022 271 D HN 0.108 nan 8.370 nan 0.000 0.518 272 V N 1.812 121.741 119.914 0.025 0.000 2.283 272 V HA -0.227 3.866 4.120 -0.046 0.000 0.243 272 V C 2.555 178.655 176.094 0.012 0.000 1.039 272 V CA 2.010 64.317 62.300 0.011 0.000 1.016 272 V CB -0.388 31.440 31.823 0.007 0.000 0.650 272 V HN 0.532 nan 8.190 nan 0.000 0.449 273 A N 0.222 123.051 122.820 0.015 0.000 1.883 273 A HA -0.198 4.095 4.320 -0.046 0.000 0.217 273 A C 2.411 180.005 177.584 0.016 0.000 1.186 273 A CA 2.443 54.489 52.037 0.015 0.000 0.624 273 A CB -0.894 18.115 19.000 0.015 0.000 0.822 273 A HN 0.588 nan 8.150 nan 0.000 0.444 274 A N -1.226 121.603 122.820 0.016 0.000 1.898 274 A HA -0.059 4.233 4.320 -0.046 0.000 0.216 274 A C 2.307 179.899 177.584 0.013 0.000 1.181 274 A CA 2.261 54.307 52.037 0.015 0.000 0.620 274 A CB -1.209 17.799 19.000 0.014 0.000 0.819 274 A HN 0.451 nan 8.150 nan 0.000 0.442 275 T N -0.374 114.184 114.554 0.007 0.000 2.777 275 T HA -0.101 4.221 4.350 -0.046 0.000 0.266 275 T C 1.887 176.589 174.700 0.003 0.000 1.040 275 T CA 1.509 63.607 62.100 -0.004 0.000 1.141 275 T CB -0.430 68.429 68.868 -0.015 0.000 0.868 275 T HN 0.143 nan 8.240 nan 0.000 0.444 276 V N 2.101 122.022 119.914 0.011 0.000 2.295 276 V HA -0.188 3.904 4.120 -0.046 0.000 0.246 276 V C 2.410 178.525 176.094 0.036 0.000 1.049 276 V CA 1.806 64.119 62.300 0.022 0.000 1.024 276 V CB -0.613 31.222 31.823 0.020 0.000 0.648 276 V HN 0.397 nan 8.190 nan 0.000 0.447 277 D N 0.415 120.834 120.400 0.032 0.000 2.104 277 D HA -0.159 4.454 4.640 -0.046 0.000 0.194 277 D C 2.234 178.566 176.300 0.053 0.000 0.994 277 D CA 1.775 55.799 54.000 0.039 0.000 0.830 277 D CB -0.447 40.371 40.800 0.030 0.000 0.959 277 D HN 0.433 nan 8.370 nan 0.000 0.452 278 A N 0.534 123.382 122.820 0.047 0.000 1.908 278 A HA -0.135 4.158 4.320 -0.046 0.000 0.218 278 A C 2.375 180.023 177.584 0.105 0.000 1.181 278 A CA 1.014 53.089 52.037 0.062 0.000 0.627 278 A CB -0.768 18.252 19.000 0.032 0.000 0.818 278 A HN 0.245 nan 8.150 nan 0.000 0.445 279 L N -0.497 120.777 121.223 0.085 0.000 2.291 279 L HA -0.088 4.224 4.340 -0.046 0.000 0.214 279 L C 2.668 179.666 176.870 0.212 0.000 1.120 279 L CA 0.951 55.876 54.840 0.141 0.000 0.799 279 L CB -0.274 41.815 42.059 0.050 0.000 0.925 279 L HN 0.324 nan 8.230 nan 0.000 0.446 280 S N -0.405 115.377 115.700 0.137 0.000 2.368 280 S HA -0.137 4.306 4.470 -0.046 0.000 0.224 280 S C 2.043 176.715 174.600 0.120 0.000 1.029 280 S CA 1.071 59.341 58.200 0.117 0.000 0.988 280 S CB -0.115 63.129 63.200 0.074 0.000 0.838 280 S HN 0.164 nan 8.310 nan 0.000 0.462 281 V N 0.240 120.227 119.914 0.123 0.000 2.295 281 V HA -0.180 3.913 4.120 -0.046 0.000 0.246 281 V C 1.862 178.039 176.094 0.139 0.000 1.049 281 V CA 1.731 64.095 62.300 0.106 0.000 1.024 281 V CB -0.718 31.162 31.823 0.095 0.000 0.648 281 V HN 0.692 nan 8.190 nan 0.000 0.447 282 W N 1.660 122.970 121.300 0.016 0.000 2.335 282 W HA -0.277 4.355 4.660 -0.046 0.000 0.311 282 W C 2.404 178.937 176.519 0.023 0.000 1.213 282 W CA 2.221 59.578 57.345 0.020 0.000 1.274 282 W CB -0.386 29.087 29.460 0.023 0.000 1.148 282 W HN 0.362 nan 8.180 nan 0.000 0.498 283 N N 0.163 118.978 118.700 0.192 0.000 2.166 283 N HA -0.171 4.542 4.740 -0.046 0.000 0.186 283 N C 1.794 177.243 175.510 -0.101 0.000 1.019 283 N CA 2.353 55.403 53.050 -0.001 0.000 0.856 283 N CB -0.684 37.895 38.487 0.154 0.000 0.993 283 N HN 0.156 nan 8.380 nan 0.000 0.426 284 A N -0.080 122.717 122.820 -0.038 0.000 1.902 284 A HA -0.066 4.227 4.320 -0.046 0.000 0.217 284 A C 2.362 179.889 177.584 -0.096 0.000 1.181 284 A CA 1.527 53.535 52.037 -0.049 0.000 0.623 284 A CB -0.864 18.129 19.000 -0.011 0.000 0.818 284 A HN 0.192 nan 8.150 nan 0.000 0.443 285 V N 0.025 119.858 119.914 -0.135 0.000 2.295 285 V HA -0.262 3.830 4.120 -0.046 0.000 0.246 285 V C 2.653 178.606 176.094 -0.234 0.000 1.049 285 V CA 2.319 64.520 62.300 -0.166 0.000 1.024 285 V CB -0.804 30.913 31.823 -0.176 0.000 0.648 285 V HN 0.680 nan 8.190 nan 0.000 0.447 286 R N 0.231 120.495 120.500 -0.393 0.000 2.081 286 R HA -0.170 4.142 4.340 -0.046 0.000 0.235 286 R C 2.301 178.470 176.300 -0.218 0.000 1.131 286 R CA 1.714 57.574 56.100 -0.399 0.000 0.960 286 R CB -0.476 29.428 30.300 -0.660 0.000 0.856 286 R HN 0.482 nan 8.270 nan 0.000 0.436 287 A N 0.613 123.332 122.820 -0.169 0.000 1.933 287 A HA -0.115 4.177 4.320 -0.046 0.000 0.218 287 A C 2.326 179.864 177.584 -0.077 0.000 1.175 287 A CA 1.728 53.707 52.037 -0.096 0.000 0.628 287 A CB -0.706 18.256 19.000 -0.064 0.000 0.814 287 A HN 0.558 nan 8.150 nan 0.000 0.444 288 A N -0.249 122.522 122.820 -0.081 0.000 1.898 288 A HA 0.231 4.523 4.320 -0.046 0.000 0.216 288 A C 2.495 180.042 177.584 -0.062 0.000 1.181 288 A CA 1.852 53.853 52.037 -0.061 0.000 0.620 288 A CB -0.972 17.995 19.000 -0.055 0.000 0.819 288 A HN 1.033 nan 8.150 nan 0.000 0.442 289 A N 0.090 122.860 122.820 -0.083 0.000 1.902 289 A HA -0.178 4.115 4.320 -0.046 0.000 0.217 289 A C 2.161 179.712 177.584 -0.055 0.000 1.181 289 A CA 1.505 53.500 52.037 -0.071 0.000 0.623 289 A CB -0.482 18.462 19.000 -0.092 0.000 0.818 289 A HN 0.544 nan 8.150 nan 0.000 0.443 290 R N -0.453 120.010 120.500 -0.062 0.000 2.293 290 R HA -0.061 4.251 4.340 -0.046 0.000 0.219 290 R C 1.042 177.324 176.300 -0.031 0.000 1.091 290 R CA 0.944 57.018 56.100 -0.043 0.000 1.004 290 R CB -0.057 30.217 30.300 -0.045 0.000 0.865 290 R HN 0.507 nan 8.270 nan 0.000 0.469 291 Q N 0.322 120.103 119.800 -0.032 0.000 2.320 291 Q HA 0.126 4.439 4.340 -0.046 0.000 0.201 291 Q C 0.189 176.177 176.000 -0.020 0.000 0.910 291 Q CA 0.477 56.266 55.803 -0.023 0.000 0.946 291 Q CB 0.518 29.243 28.738 -0.023 0.000 1.062 291 Q HN 0.287 nan 8.270 nan 0.000 0.503 292 R N 0.000 120.487 120.500 -0.021 0.000 2.786 292 R HA 0.000 4.313 4.340 -0.046 0.000 0.208 292 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 292 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535