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 1xwm_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFADDLASLH NKLIEMGRLT EVALQQAIEA FQTQNANLAM AVIDGDGSID DATA SEQUENCE ALEEEVNDFA LWLIAAQQPV ATDLRRIVAA IKIASDIERI ADFAVNIAKA DATA SEQUENCE CIRIGGQPFV MDIGPLVLMY RLATDMVSTA IAAYDREDAS LAAQIADMDH DATA SEQUENCE RVDEQYGEMM ASLLAVAKTD AATLAQMNVL ALVARYIERT ADHATNIAEH DATA SEQUENCE LVYLVKGKHY DF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.802 174.700 0.169 0.000 1.109 4 T CA 0.000 62.181 62.100 0.134 0.000 1.349 4 T CB 0.000 68.956 68.868 0.146 0.000 0.612 5 F N 3.951 123.919 119.950 0.031 0.000 2.027 5 F HA -0.059 4.469 4.527 0.001 0.000 0.297 5 F C 2.567 178.383 175.800 0.026 0.000 1.129 5 F CA 2.349 60.355 58.000 0.010 0.000 1.195 5 F CB -0.918 38.065 39.000 -0.029 0.000 0.960 5 F HN 0.237 nan 8.300 nan 0.000 0.485 6 A N 0.046 122.811 122.820 -0.092 0.000 1.940 6 A HA -0.298 4.023 4.320 0.001 0.000 0.221 6 A C 2.080 179.564 177.584 -0.167 0.000 1.190 6 A CA 2.316 54.231 52.037 -0.203 0.000 0.647 6 A CB -1.261 17.717 19.000 -0.037 0.000 0.821 6 A HN 0.610 nan 8.150 nan 0.000 0.457 7 D N -0.047 120.321 120.400 -0.053 0.000 2.117 7 D HA -0.129 4.512 4.640 0.001 0.000 0.197 7 D C 1.398 177.716 176.300 0.030 0.000 0.987 7 D CA 1.364 55.363 54.000 -0.001 0.000 0.829 7 D CB -0.431 40.395 40.800 0.043 0.000 0.961 7 D HN 0.497 nan 8.370 nan 0.000 0.460 8 D N 0.977 121.406 120.400 0.049 0.000 2.087 8 D HA -0.131 4.509 4.640 0.001 0.000 0.192 8 D C 2.403 178.806 176.300 0.171 0.000 0.993 8 D CA 0.616 54.753 54.000 0.229 0.000 0.828 8 D CB -0.319 40.619 40.800 0.230 0.000 0.968 8 D HN 0.237 nan 8.370 nan 0.000 0.448 9 L N 0.845 121.979 121.223 -0.148 0.000 2.261 9 L HA -0.163 4.178 4.340 0.001 0.000 0.216 9 L C 2.532 179.416 176.870 0.023 0.000 1.114 9 L CA 0.701 55.467 54.840 -0.123 0.000 0.777 9 L CB -0.361 41.488 42.059 -0.351 0.000 0.910 9 L HN -0.012 nan 8.230 nan 0.000 0.440 10 A N -0.168 122.659 122.820 0.011 0.000 1.970 10 A HA -0.136 4.185 4.320 0.001 0.000 0.216 10 A C 2.522 180.190 177.584 0.139 0.000 1.170 10 A CA 1.486 53.546 52.037 0.039 0.000 0.645 10 A CB -0.359 18.636 19.000 -0.008 0.000 0.816 10 A HN 0.486 nan 8.150 nan 0.000 0.447 11 S N -0.285 115.504 115.700 0.149 0.000 2.406 11 S HA -0.064 4.407 4.470 0.001 0.000 0.224 11 S C 1.867 176.576 174.600 0.182 0.000 1.030 11 S CA 1.066 59.337 58.200 0.119 0.000 0.958 11 S CB -0.628 62.587 63.200 0.025 0.000 0.811 11 S HN 0.460 nan 8.310 nan 0.000 0.489 12 L N 1.859 123.313 121.223 0.386 0.000 2.079 12 L HA -0.067 4.273 4.340 0.001 0.000 0.210 12 L C 2.373 179.419 176.870 0.293 0.000 1.081 12 L CA 2.379 57.495 54.840 0.460 0.000 0.752 12 L CB -1.103 41.248 42.059 0.486 0.000 0.896 12 L HN 0.542 nan 8.230 nan 0.000 0.433 13 H N -0.536 118.648 119.070 0.190 0.000 2.357 13 H HA -0.095 4.462 4.556 0.001 0.000 0.301 13 H C 1.950 177.388 175.328 0.182 0.000 1.082 13 H CA 2.335 58.504 56.048 0.201 0.000 1.342 13 H CB -0.100 29.707 29.762 0.074 0.000 1.389 13 H HN 0.539 nan 8.280 nan 0.000 0.511 14 N N -0.293 118.502 118.700 0.158 0.000 2.354 14 N HA -0.060 4.681 4.740 0.001 0.000 0.179 14 N C 1.546 177.072 175.510 0.026 0.000 1.021 14 N CA 0.503 53.597 53.050 0.073 0.000 0.887 14 N CB 0.159 38.698 38.487 0.088 0.000 0.974 14 N HN 0.305 nan 8.380 nan 0.000 0.437 15 K N 0.909 121.334 120.400 0.041 0.000 2.002 15 K HA -0.091 4.230 4.320 0.001 0.000 0.209 15 K C 1.855 178.453 176.600 -0.003 0.000 1.048 15 K CA 0.951 57.247 56.287 0.014 0.000 0.930 15 K CB -0.183 32.340 32.500 0.039 0.000 0.714 15 K HN 0.140 nan 8.250 nan 0.000 0.438 16 L N 0.514 121.734 121.223 -0.005 0.000 1.961 16 L HA -0.225 4.115 4.340 0.001 0.000 0.210 16 L C 2.324 179.162 176.870 -0.053 0.000 1.072 16 L CA 0.935 55.737 54.840 -0.064 0.000 0.749 16 L CB -0.360 41.611 42.059 -0.147 0.000 0.889 16 L HN 0.120 nan 8.230 nan 0.000 0.432 17 I N 0.161 120.711 120.570 -0.035 0.000 2.381 17 I HA -0.324 3.847 4.170 0.001 0.000 0.255 17 I C 2.434 178.545 176.117 -0.010 0.000 1.140 17 I CA 1.360 62.652 61.300 -0.014 0.000 1.404 17 I CB -0.333 37.642 38.000 -0.042 0.000 1.075 17 I HN 0.313 nan 8.210 nan 0.000 0.433 18 E N 0.153 120.344 120.200 -0.015 0.000 2.046 18 E HA -0.175 4.175 4.350 0.001 0.000 0.190 18 E C 2.231 178.818 176.600 -0.020 0.000 0.982 18 E CA 1.518 57.910 56.400 -0.013 0.000 0.800 18 E CB -0.262 29.429 29.700 -0.014 0.000 0.756 18 E HN 0.417 nan 8.360 nan 0.000 0.449 19 M N -0.372 119.209 119.600 -0.031 0.000 2.108 19 M HA -0.103 4.377 4.480 0.001 0.000 0.261 19 M C 2.229 178.506 176.300 -0.039 0.000 1.066 19 M CA 1.814 57.090 55.300 -0.040 0.000 1.107 19 M CB -0.565 32.003 32.600 -0.054 0.000 1.356 19 M HN 0.303 nan 8.290 nan 0.000 0.406 20 G N -0.342 108.437 108.800 -0.036 0.000 2.408 20 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 20 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 20 G C 1.676 176.569 174.900 -0.012 0.000 1.150 20 G CA 0.343 45.428 45.100 -0.026 0.000 0.776 20 G HN 0.276 nan 8.290 nan 0.000 0.542 21 R N 0.153 120.649 120.500 -0.006 0.000 2.091 21 R HA 0.024 4.364 4.340 0.001 0.000 0.238 21 R C 2.531 178.830 176.300 -0.001 0.000 1.136 21 R CA 1.049 57.149 56.100 0.001 0.000 0.959 21 R CB -0.487 29.815 30.300 0.002 0.000 0.856 21 R HN 0.426 nan 8.270 nan 0.000 0.437 22 L N -0.737 120.481 121.223 -0.009 0.000 2.049 22 L HA -0.091 4.249 4.340 0.001 0.000 0.203 22 L C 2.430 179.293 176.870 -0.012 0.000 1.074 22 L CA 1.533 56.367 54.840 -0.011 0.000 0.749 22 L CB -0.825 41.223 42.059 -0.018 0.000 0.907 22 L HN 0.134 nan 8.230 nan 0.000 0.439 23 T N -0.784 113.756 114.554 -0.023 0.000 2.803 23 T HA -0.230 4.121 4.350 0.001 0.000 0.269 23 T C 1.718 176.413 174.700 -0.008 0.000 1.052 23 T CA 1.517 63.599 62.100 -0.030 0.000 1.136 23 T CB -0.122 68.714 68.868 -0.054 0.000 0.864 23 T HN 0.224 nan 8.240 nan 0.000 0.467 24 E N 0.615 120.814 120.200 -0.002 0.000 2.038 24 E HA -0.121 4.229 4.350 0.001 0.000 0.195 24 E C 2.176 178.795 176.600 0.032 0.000 1.000 24 E CA 1.147 57.555 56.400 0.014 0.000 0.803 24 E CB -0.524 29.185 29.700 0.014 0.000 0.750 24 E HN 0.248 nan 8.360 nan 0.000 0.448 25 V N 0.879 120.807 119.914 0.024 0.000 2.233 25 V HA -0.333 3.788 4.120 0.001 0.000 0.247 25 V C 2.362 178.479 176.094 0.038 0.000 1.050 25 V CA 2.103 64.420 62.300 0.029 0.000 1.010 25 V CB -1.198 30.635 31.823 0.017 0.000 0.637 25 V HN 0.482 nan 8.190 nan 0.000 0.444 26 A N -0.459 122.378 122.820 0.028 0.000 1.927 26 A HA -0.265 4.056 4.320 0.001 0.000 0.220 26 A C 2.158 179.786 177.584 0.073 0.000 1.185 26 A CA 2.362 54.419 52.037 0.033 0.000 0.639 26 A CB -0.673 18.333 19.000 0.011 0.000 0.820 26 A HN 0.422 nan 8.150 nan 0.000 0.451 27 L N -1.078 120.202 121.223 0.095 0.000 2.027 27 L HA -0.157 4.184 4.340 0.001 0.000 0.206 27 L C 2.635 179.659 176.870 0.257 0.000 1.074 27 L CA 2.263 57.227 54.840 0.208 0.000 0.745 27 L CB -0.985 41.148 42.059 0.123 0.000 0.898 27 L HN 0.456 nan 8.230 nan 0.000 0.433 28 Q N -0.675 119.219 119.800 0.156 0.000 2.045 28 Q HA -0.275 4.066 4.340 0.001 0.000 0.206 28 Q C 2.264 178.302 176.000 0.063 0.000 0.991 28 Q CA 2.520 58.395 55.803 0.119 0.000 0.851 28 Q CB -0.167 28.616 28.738 0.074 0.000 0.911 28 Q HN 0.701 nan 8.270 nan 0.000 0.418 29 Q N -1.183 118.646 119.800 0.049 0.000 2.083 29 Q HA -0.030 4.311 4.340 0.001 0.000 0.198 29 Q C 2.099 178.104 176.000 0.008 0.000 0.969 29 Q CA 1.119 56.936 55.803 0.024 0.000 0.838 29 Q CB -0.393 28.359 28.738 0.023 0.000 0.900 29 Q HN 0.301 nan 8.270 nan 0.000 0.436 30 A N 1.729 124.563 122.820 0.024 0.000 1.884 30 A HA -0.238 4.083 4.320 0.001 0.000 0.219 30 A C 2.156 179.679 177.584 -0.102 0.000 1.197 30 A CA 1.854 53.893 52.037 0.004 0.000 0.637 30 A CB -0.772 18.269 19.000 0.068 0.000 0.827 30 A HN 0.456 nan 8.150 nan 0.000 0.450 31 I N -0.055 120.330 120.570 -0.309 0.000 2.202 31 I HA -0.193 3.978 4.170 0.001 0.000 0.242 31 I C 2.272 178.288 176.117 -0.169 0.000 1.091 31 I CA 2.257 63.227 61.300 -0.550 0.000 1.368 31 I CB -0.566 36.798 38.000 -1.059 0.000 1.058 31 I HN 0.606 nan 8.210 nan 0.000 0.410 32 E N 0.621 120.767 120.200 -0.089 0.000 2.058 32 E HA -0.279 4.072 4.350 0.001 0.000 0.194 32 E C 2.201 178.817 176.600 0.026 0.000 0.997 32 E CA 1.525 57.916 56.400 -0.016 0.000 0.801 32 E CB -0.334 29.364 29.700 -0.002 0.000 0.746 32 E HN 0.567 nan 8.360 nan 0.000 0.450 33 A N 0.719 123.557 122.820 0.030 0.000 1.892 33 A HA -0.230 4.091 4.320 0.001 0.000 0.218 33 A C 2.073 179.716 177.584 0.098 0.000 1.188 33 A CA 1.750 53.817 52.037 0.051 0.000 0.631 33 A CB -1.078 17.950 19.000 0.047 0.000 0.822 33 A HN 0.563 nan 8.150 nan 0.000 0.447 34 F N 1.185 121.111 119.950 -0.039 0.000 2.113 34 F HA -0.215 4.312 4.527 0.001 0.000 0.297 34 F C 2.734 178.593 175.800 0.100 0.000 1.103 34 F CA 2.167 60.174 58.000 0.011 0.000 1.248 34 F CB -0.532 38.423 39.000 -0.076 0.000 0.999 34 F HN 0.498 nan 8.300 nan 0.000 0.475 35 Q N -0.352 119.600 119.800 0.254 0.000 2.124 35 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 35 Q C 1.598 177.692 176.000 0.156 0.000 0.977 35 Q CA 2.125 58.006 55.803 0.130 0.000 0.850 35 Q CB -1.105 27.671 28.738 0.064 0.000 0.901 35 Q HN 0.470 nan 8.270 nan 0.000 0.429 36 T N -3.222 111.388 114.554 0.094 0.000 3.081 36 T HA 0.116 4.466 4.350 0.001 0.000 0.250 36 T C -0.009 174.701 174.700 0.016 0.000 1.100 36 T CA 0.119 62.254 62.100 0.059 0.000 1.038 36 T CB -0.007 68.879 68.868 0.029 0.000 0.962 36 T HN 0.457 nan 8.240 nan 0.000 0.516 37 Q N 1.272 121.074 119.800 0.003 0.000 2.459 37 Q HA -0.149 4.192 4.340 0.001 0.000 0.322 37 Q C -0.705 175.259 176.000 -0.059 0.000 1.427 37 Q CA 0.111 55.862 55.803 -0.086 0.000 0.861 37 Q CB -1.659 26.960 28.738 -0.199 0.000 1.137 37 Q HN 0.574 nan 8.270 nan 0.000 0.394 38 N N -0.126 118.561 118.700 -0.023 0.000 2.609 38 N HA 0.420 5.161 4.740 0.001 0.000 0.234 38 N C 0.638 176.141 175.510 -0.012 0.000 1.001 38 N CA 0.680 53.720 53.050 -0.017 0.000 0.926 38 N CB 1.139 39.624 38.487 -0.003 0.000 1.130 38 N HN 0.334 nan 8.380 nan 0.000 0.510 39 A N 4.291 127.098 122.820 -0.022 0.000 1.883 39 A HA -0.186 4.134 4.320 0.001 0.000 0.217 39 A C 1.819 179.399 177.584 -0.007 0.000 1.186 39 A CA 1.470 53.498 52.037 -0.015 0.000 0.624 39 A CB -0.637 18.349 19.000 -0.023 0.000 0.822 39 A HN 0.853 nan 8.150 nan 0.000 0.444 40 N N -0.544 118.150 118.700 -0.009 0.000 2.205 40 N HA -0.129 4.612 4.740 0.001 0.000 0.186 40 N C 1.729 177.238 175.510 -0.001 0.000 1.015 40 N CA 1.142 54.189 53.050 -0.006 0.000 0.862 40 N CB -0.192 38.291 38.487 -0.007 0.000 0.986 40 N HN 0.514 nan 8.380 nan 0.000 0.429 41 L N 0.706 121.930 121.223 0.002 0.000 2.068 41 L HA -0.025 4.316 4.340 0.001 0.000 0.204 41 L C 2.409 179.286 176.870 0.011 0.000 1.076 41 L CA 0.622 55.466 54.840 0.007 0.000 0.753 41 L CB -0.356 41.709 42.059 0.010 0.000 0.910 41 L HN 0.112 nan 8.230 nan 0.000 0.439 42 A N -0.137 122.692 122.820 0.016 0.000 1.958 42 A HA -0.290 4.031 4.320 0.001 0.000 0.221 42 A C 2.197 179.788 177.584 0.012 0.000 1.178 42 A CA 2.054 54.105 52.037 0.022 0.000 0.642 42 A CB -0.471 18.546 19.000 0.028 0.000 0.816 42 A HN 0.450 nan 8.150 nan 0.000 0.453 43 M N -0.865 118.739 119.600 0.006 0.000 2.132 43 M HA -0.066 4.415 4.480 0.001 0.000 0.263 43 M C 2.568 178.869 176.300 0.002 0.000 1.065 43 M CA 1.430 56.731 55.300 0.003 0.000 1.122 43 M CB -1.529 31.070 32.600 -0.000 0.000 1.365 43 M HN 0.498 nan 8.290 nan 0.000 0.411 44 A N 0.125 122.946 122.820 0.003 0.000 1.917 44 A HA -0.131 4.190 4.320 0.001 0.000 0.219 44 A C 2.406 179.991 177.584 0.002 0.000 1.182 44 A CA 2.053 54.091 52.037 0.002 0.000 0.633 44 A CB -1.057 17.945 19.000 0.004 0.000 0.819 44 A HN 0.313 nan 8.150 nan 0.000 0.448 45 V N 0.325 120.242 119.914 0.005 0.000 2.295 45 V HA -0.278 3.843 4.120 0.001 0.000 0.246 45 V C 2.415 178.508 176.094 -0.003 0.000 1.049 45 V CA 2.063 64.365 62.300 0.004 0.000 1.024 45 V CB -0.778 31.052 31.823 0.011 0.000 0.648 45 V HN 0.597 nan 8.190 nan 0.000 0.447 46 I N 0.124 120.692 120.570 -0.003 0.000 2.110 46 I HA -0.186 3.985 4.170 0.001 0.000 0.236 46 I C 2.324 178.437 176.117 -0.007 0.000 1.068 46 I CA 1.671 62.967 61.300 -0.006 0.000 1.333 46 I CB -0.833 37.165 38.000 -0.003 0.000 1.054 46 I HN 0.248 nan 8.210 nan 0.000 0.402 47 D N 1.264 121.661 120.400 -0.005 0.000 2.190 47 D HA -0.145 4.496 4.640 0.001 0.000 0.200 47 D C 1.762 178.058 176.300 -0.008 0.000 0.992 47 D CA 1.625 55.621 54.000 -0.006 0.000 0.854 47 D CB -0.421 40.376 40.800 -0.004 0.000 0.936 47 D HN 0.482 nan 8.370 nan 0.000 0.462 48 G N 0.034 108.830 108.800 -0.008 0.000 3.702 48 G HA2 -0.029 3.932 3.960 0.001 0.000 0.288 48 G HA3 -0.029 3.932 3.960 0.001 0.000 0.288 48 G C 0.724 175.616 174.900 -0.014 0.000 1.193 48 G CA -0.257 44.837 45.100 -0.010 0.000 0.952 48 G HN 0.076 nan 8.290 nan 0.000 0.544 49 D N 0.486 120.876 120.400 -0.017 0.000 2.431 49 D HA -0.021 4.620 4.640 0.001 0.000 0.235 49 D C 2.464 178.748 176.300 -0.026 0.000 0.980 49 D CA 0.816 54.801 54.000 -0.024 0.000 0.912 49 D CB -0.004 40.779 40.800 -0.028 0.000 1.056 49 D HN 0.209 nan 8.370 nan 0.000 0.494 50 G N 0.742 109.530 108.800 -0.021 0.000 2.549 50 G HA2 -0.294 3.667 3.960 0.001 0.000 0.222 50 G HA3 -0.294 3.667 3.960 0.001 0.000 0.222 50 G C 1.618 176.505 174.900 -0.022 0.000 1.100 50 G CA 1.295 46.383 45.100 -0.020 0.000 0.739 50 G HN 0.325 nan 8.290 nan 0.000 0.577 51 S N -0.169 115.518 115.700 -0.022 0.000 2.382 51 S HA -0.028 4.443 4.470 0.001 0.000 0.228 51 S C 2.319 176.903 174.600 -0.027 0.000 1.027 51 S CA 0.960 59.147 58.200 -0.022 0.000 0.991 51 S CB -0.200 62.988 63.200 -0.020 0.000 0.823 51 S HN 0.440 nan 8.310 nan 0.000 0.469 52 I N 1.030 121.581 120.570 -0.032 0.000 2.500 52 I HA -0.077 4.094 4.170 0.001 0.000 0.252 52 I C 1.754 177.847 176.117 -0.039 0.000 1.142 52 I CA 0.827 62.103 61.300 -0.039 0.000 1.451 52 I CB -0.354 37.615 38.000 -0.051 0.000 1.093 52 I HN 0.179 nan 8.210 nan 0.000 0.430 53 D N 1.447 121.825 120.400 -0.036 0.000 2.178 53 D HA -0.144 4.497 4.640 0.001 0.000 0.201 53 D C 2.251 178.537 176.300 -0.023 0.000 0.980 53 D CA 1.363 55.344 54.000 -0.032 0.000 0.842 53 D CB -0.091 40.693 40.800 -0.026 0.000 0.948 53 D HN 0.330 nan 8.370 nan 0.000 0.472 54 A N 0.311 123.118 122.820 -0.023 0.000 1.858 54 A HA -0.134 4.187 4.320 0.001 0.000 0.216 54 A C 2.143 179.715 177.584 -0.019 0.000 1.190 54 A CA 1.007 53.032 52.037 -0.019 0.000 0.617 54 A CB -0.742 18.246 19.000 -0.021 0.000 0.827 54 A HN 0.165 nan 8.150 nan 0.000 0.443 55 L N -0.208 121.001 121.223 -0.023 0.000 2.046 55 L HA -0.184 4.157 4.340 0.001 0.000 0.208 55 L C 2.480 179.342 176.870 -0.012 0.000 1.077 55 L CA 2.155 56.983 54.840 -0.021 0.000 0.747 55 L CB -0.606 41.437 42.059 -0.027 0.000 0.896 55 L HN 0.627 nan 8.230 nan 0.000 0.432 56 E N -0.069 120.119 120.200 -0.019 0.000 2.077 56 E HA -0.304 4.047 4.350 0.001 0.000 0.193 56 E C 2.121 178.724 176.600 0.004 0.000 0.989 56 E CA 1.425 57.817 56.400 -0.014 0.000 0.800 56 E CB 0.020 29.704 29.700 -0.025 0.000 0.746 56 E HN 0.573 nan 8.360 nan 0.000 0.452 57 E N 0.476 120.678 120.200 0.003 0.000 2.051 57 E HA -0.240 4.111 4.350 0.001 0.000 0.192 57 E C 1.965 178.584 176.600 0.032 0.000 0.991 57 E CA 1.529 57.937 56.400 0.014 0.000 0.799 57 E CB 0.023 29.726 29.700 0.005 0.000 0.748 57 E HN 0.315 nan 8.360 nan 0.000 0.449 58 E N -0.220 119.994 120.200 0.024 0.000 2.070 58 E HA -0.213 4.138 4.350 0.001 0.000 0.197 58 E C 2.157 178.821 176.600 0.107 0.000 1.004 58 E CA 1.596 58.019 56.400 0.038 0.000 0.805 58 E CB -0.019 29.680 29.700 -0.002 0.000 0.744 58 E HN 0.196 nan 8.360 nan 0.000 0.451 59 V N 1.569 121.539 119.914 0.093 0.000 2.626 59 V HA -0.211 3.909 4.120 0.001 0.000 0.252 59 V C 1.527 177.705 176.094 0.140 0.000 1.067 59 V CA 1.639 64.024 62.300 0.142 0.000 1.081 59 V CB -0.471 31.396 31.823 0.072 0.000 0.686 59 V HN 0.221 nan 8.190 nan 0.000 0.468 60 N N -0.148 118.608 118.700 0.095 0.000 2.251 60 N HA -0.080 4.661 4.740 0.001 0.000 0.181 60 N C 1.547 177.124 175.510 0.112 0.000 1.019 60 N CA 1.019 54.115 53.050 0.077 0.000 0.862 60 N CB -0.230 38.283 38.487 0.043 0.000 0.992 60 N HN 0.364 nan 8.380 nan 0.000 0.429 61 D N 0.111 120.586 120.400 0.125 0.000 2.104 61 D HA -0.153 4.488 4.640 0.001 0.000 0.194 61 D C 1.643 178.098 176.300 0.259 0.000 0.994 61 D CA 0.741 54.829 54.000 0.146 0.000 0.830 61 D CB -0.393 40.465 40.800 0.097 0.000 0.959 61 D HN 0.132 nan 8.370 nan 0.000 0.452 62 F N 1.831 121.852 119.950 0.119 0.000 2.051 62 F HA -0.148 4.379 4.527 0.001 0.000 0.296 62 F C 2.253 178.234 175.800 0.302 0.000 1.122 62 F CA 1.490 59.625 58.000 0.224 0.000 1.201 62 F CB -0.788 38.304 39.000 0.153 0.000 0.978 62 F HN -0.058 nan 8.300 nan 0.000 0.472 63 A N 0.644 123.488 122.820 0.039 0.000 1.865 63 A HA -0.182 4.139 4.320 0.001 0.000 0.217 63 A C 2.351 179.918 177.584 -0.028 0.000 1.191 63 A CA 1.978 53.958 52.037 -0.095 0.000 0.623 63 A CB -1.375 17.618 19.000 -0.012 0.000 0.826 63 A HN 0.483 nan 8.150 nan 0.000 0.444 64 L N -2.254 119.004 121.223 0.058 0.000 2.129 64 L HA -0.241 4.100 4.340 0.001 0.000 0.212 64 L C 2.460 179.394 176.870 0.108 0.000 1.087 64 L CA 1.762 56.643 54.840 0.068 0.000 0.757 64 L CB -0.468 41.644 42.059 0.089 0.000 0.896 64 L HN 0.799 nan 8.230 nan 0.000 0.434 65 W N 0.779 122.056 121.300 -0.039 0.000 2.353 65 W HA -0.184 4.477 4.660 0.001 0.000 0.319 65 W C 2.219 178.706 176.519 -0.053 0.000 1.207 65 W CA 1.415 58.747 57.345 -0.022 0.000 1.291 65 W CB -0.572 28.903 29.460 0.025 0.000 1.159 65 W HN -0.060 nan 8.180 nan 0.000 0.478 66 L N 0.589 121.574 121.223 -0.397 0.000 2.013 66 L HA -0.285 4.056 4.340 0.001 0.000 0.212 66 L C 2.513 179.194 176.870 -0.316 0.000 1.073 66 L CA 1.953 56.459 54.840 -0.557 0.000 0.753 66 L CB -1.086 40.736 42.059 -0.395 0.000 0.890 66 L HN 0.009 nan 8.230 nan 0.000 0.432 67 I N -0.310 120.155 120.570 -0.174 0.000 2.530 67 I HA -0.260 3.911 4.170 0.001 0.000 0.257 67 I C 2.283 178.335 176.117 -0.109 0.000 1.179 67 I CA 1.116 62.352 61.300 -0.106 0.000 1.440 67 I CB -0.397 37.571 38.000 -0.053 0.000 1.087 67 I HN 0.251 nan 8.210 nan 0.000 0.440 68 A N -0.496 122.247 122.820 -0.128 0.000 2.259 68 A HA 0.575 4.896 4.320 0.001 0.000 0.213 68 A C 1.991 179.490 177.584 -0.142 0.000 1.209 68 A CA 0.679 52.662 52.037 -0.090 0.000 0.910 68 A CB 0.036 19.032 19.000 -0.007 0.000 0.946 68 A HN 0.305 nan 8.150 nan 0.000 0.497 69 A N -0.550 122.087 122.820 -0.306 0.000 2.106 69 A HA 0.171 4.492 4.320 0.001 0.000 0.218 69 A C 1.614 178.997 177.584 -0.335 0.000 1.718 69 A CA 0.594 52.425 52.037 -0.343 0.000 0.768 69 A CB -0.362 18.257 19.000 -0.635 0.000 1.321 69 A HN 0.289 nan 8.150 nan 0.000 0.567 70 Q N -0.491 119.032 119.800 -0.461 0.000 2.541 70 Q HA -0.032 4.309 4.340 0.001 0.000 0.215 70 Q C -0.491 175.262 176.000 -0.412 0.000 0.977 70 Q CA 0.416 55.978 55.803 -0.401 0.000 0.934 70 Q CB 0.041 28.549 28.738 -0.383 0.000 0.988 70 Q HN 0.534 nan 8.270 nan 0.000 0.521 71 Q N 0.188 119.808 119.800 -0.300 0.000 2.447 71 Q HA -0.138 4.203 4.340 0.001 0.000 0.348 71 Q C -2.429 173.416 176.000 -0.259 0.000 1.421 71 Q CA 0.218 55.880 55.803 -0.236 0.000 0.978 71 Q CB -1.089 27.532 28.738 -0.196 0.000 1.191 71 Q HN 0.265 nan 8.270 nan 0.000 0.371 72 P HA 0.000 nan 4.420 nan 0.000 0.264 72 P C -0.519 176.740 177.300 -0.068 0.000 1.179 72 P CA -0.158 62.888 63.100 -0.092 0.000 0.763 72 P CB 0.703 32.431 31.700 0.047 0.000 0.806 73 V N 3.344 123.237 119.914 -0.036 0.000 2.567 73 V HA 0.411 4.532 4.120 0.001 0.000 0.289 73 V C 1.425 177.526 176.094 0.012 0.000 1.049 73 V CA 0.449 62.734 62.300 -0.025 0.000 0.969 73 V CB 0.664 32.470 31.823 -0.028 0.000 0.995 73 V HN 0.809 nan 8.190 nan 0.000 0.471 74 A N 5.262 128.084 122.820 0.003 0.000 1.771 74 A HA -0.374 3.946 4.320 0.001 0.000 0.290 74 A C 2.088 179.687 177.584 0.025 0.000 3.024 74 A CA 3.679 55.724 52.037 0.014 0.000 0.911 74 A CB -2.097 16.907 19.000 0.007 0.000 0.802 74 A HN 1.151 nan 8.150 nan 0.000 0.514 75 T N -0.484 114.083 114.554 0.021 0.000 2.665 75 T HA -0.172 4.179 4.350 0.001 0.000 0.268 75 T C 1.505 176.228 174.700 0.039 0.000 1.035 75 T CA 1.675 63.787 62.100 0.020 0.000 1.151 75 T CB -0.576 68.300 68.868 0.012 0.000 0.862 75 T HN 0.580 nan 8.240 nan 0.000 0.438 76 D N 0.628 121.068 120.400 0.067 0.000 2.178 76 D HA 0.007 4.648 4.640 0.001 0.000 0.202 76 D C 1.987 178.335 176.300 0.080 0.000 0.974 76 D CA 0.407 54.464 54.000 0.094 0.000 0.841 76 D CB -0.346 40.591 40.800 0.228 0.000 0.953 76 D HN 0.162 nan 8.370 nan 0.000 0.478 77 L N 0.703 121.966 121.223 0.065 0.000 2.141 77 L HA -0.047 4.294 4.340 0.001 0.000 0.209 77 L C 2.262 179.164 176.870 0.054 0.000 1.094 77 L CA 1.388 56.256 54.840 0.047 0.000 0.763 77 L CB -0.205 41.873 42.059 0.030 0.000 0.908 77 L HN -0.165 nan 8.230 nan 0.000 0.437 78 R N -1.138 119.401 120.500 0.065 0.000 2.090 78 R HA -0.052 4.289 4.340 0.001 0.000 0.228 78 R C 2.219 178.578 176.300 0.098 0.000 1.110 78 R CA 1.049 57.205 56.100 0.094 0.000 0.973 78 R CB -0.025 30.322 30.300 0.079 0.000 0.869 78 R HN 0.245 nan 8.270 nan 0.000 0.440 79 R N -0.372 120.177 120.500 0.083 0.000 2.276 79 R HA 0.058 4.399 4.340 0.001 0.000 0.203 79 R C 1.760 178.126 176.300 0.109 0.000 1.017 79 R CA 0.698 56.864 56.100 0.109 0.000 1.010 79 R CB 0.127 30.476 30.300 0.081 0.000 0.900 79 R HN 0.265 nan 8.270 nan 0.000 0.469 80 I N -0.793 119.815 120.570 0.064 0.000 2.731 80 I HA -0.133 4.037 4.170 0.001 0.000 0.260 80 I C 1.782 177.914 176.117 0.024 0.000 1.138 80 I CA 0.522 61.843 61.300 0.035 0.000 1.461 80 I CB 0.187 38.186 38.000 -0.002 0.000 1.128 80 I HN -0.048 nan 8.210 nan 0.000 0.438 81 V N 1.144 121.075 119.914 0.029 0.000 2.270 81 V HA -0.235 3.886 4.120 0.001 0.000 0.245 81 V C 2.710 178.788 176.094 -0.027 0.000 1.043 81 V CA 2.012 64.315 62.300 0.005 0.000 1.014 81 V CB -0.866 30.971 31.823 0.024 0.000 0.645 81 V HN 0.456 nan 8.190 nan 0.000 0.447 82 A N -0.022 122.806 122.820 0.014 0.000 2.032 82 A HA -0.162 4.158 4.320 0.001 0.000 0.221 82 A C 2.344 179.868 177.584 -0.100 0.000 1.165 82 A CA 2.029 54.042 52.037 -0.041 0.000 0.645 82 A CB -0.701 18.362 19.000 0.106 0.000 0.807 82 A HN 0.610 nan 8.150 nan 0.000 0.453 83 A N -0.323 122.482 122.820 -0.026 0.000 2.019 83 A HA -0.027 4.294 4.320 0.001 0.000 0.219 83 A C 2.032 179.553 177.584 -0.105 0.000 1.164 83 A CA 1.489 53.488 52.037 -0.063 0.000 0.644 83 A CB -0.460 18.573 19.000 0.056 0.000 0.805 83 A HN 0.541 nan 8.150 nan 0.000 0.449 84 I N -1.136 119.382 120.570 -0.087 0.000 2.585 84 I HA -0.138 4.033 4.170 0.001 0.000 0.254 84 I C 2.282 178.321 176.117 -0.131 0.000 1.129 84 I CA 0.885 62.136 61.300 -0.081 0.000 1.455 84 I CB -0.203 37.768 38.000 -0.049 0.000 1.111 84 I HN 0.215 nan 8.210 nan 0.000 0.433 85 K N 1.092 121.363 120.400 -0.215 0.000 2.057 85 K HA -0.081 4.240 4.320 0.001 0.000 0.207 85 K C 2.066 178.512 176.600 -0.258 0.000 1.049 85 K CA 1.348 57.444 56.287 -0.318 0.000 0.931 85 K CB -0.090 31.987 32.500 -0.704 0.000 0.714 85 K HN 0.289 nan 8.250 nan 0.000 0.440 86 I N 1.052 121.463 120.570 -0.264 0.000 2.315 86 I HA -0.222 3.949 4.170 0.001 0.000 0.248 86 I C 2.530 178.560 176.117 -0.144 0.000 1.117 86 I CA 0.789 61.986 61.300 -0.171 0.000 1.404 86 I CB -0.457 37.353 38.000 -0.316 0.000 1.071 86 I HN 0.129 nan 8.210 nan 0.000 0.419 87 A N 0.192 122.920 122.820 -0.154 0.000 1.940 87 A HA -0.264 4.057 4.320 0.001 0.000 0.219 87 A C 2.520 180.060 177.584 -0.072 0.000 1.176 87 A CA 2.341 54.312 52.037 -0.109 0.000 0.631 87 A CB -0.766 18.185 19.000 -0.081 0.000 0.814 87 A HN 0.424 nan 8.150 nan 0.000 0.446 88 S N -0.290 115.378 115.700 -0.053 0.000 2.355 88 S HA -0.185 4.286 4.470 0.001 0.000 0.222 88 S C 1.693 176.302 174.600 0.014 0.000 1.031 88 S CA 1.608 59.796 58.200 -0.020 0.000 0.993 88 S CB -0.546 62.654 63.200 -0.001 0.000 0.859 88 S HN 0.586 nan 8.310 nan 0.000 0.453 89 D N 1.206 121.648 120.400 0.070 0.000 2.144 89 D HA -0.066 4.575 4.640 0.001 0.000 0.199 89 D C 1.960 178.281 176.300 0.035 0.000 0.984 89 D CA 1.256 55.388 54.000 0.220 0.000 0.834 89 D CB -0.341 40.572 40.800 0.189 0.000 0.955 89 D HN 0.476 nan 8.370 nan 0.000 0.465 90 I N 1.079 121.624 120.570 -0.041 0.000 2.286 90 I HA -0.199 3.972 4.170 0.001 0.000 0.248 90 I C 2.561 178.589 176.117 -0.149 0.000 1.115 90 I CA 0.837 62.082 61.300 -0.092 0.000 1.392 90 I CB -0.165 37.780 38.000 -0.091 0.000 1.065 90 I HN -0.054 nan 8.210 nan 0.000 0.418 91 E N 1.462 121.581 120.200 -0.135 0.000 2.031 91 E HA -0.229 4.122 4.350 0.001 0.000 0.193 91 E C 2.318 178.742 176.600 -0.293 0.000 0.994 91 E CA 1.390 57.693 56.400 -0.161 0.000 0.800 91 E CB 0.014 29.652 29.700 -0.103 0.000 0.752 91 E HN 0.262 nan 8.360 nan 0.000 0.447 92 R N 0.528 120.804 120.500 -0.373 0.000 2.083 92 R HA -0.072 4.269 4.340 0.001 0.000 0.237 92 R C 2.618 177.992 176.300 -1.543 0.000 1.137 92 R CA 0.949 56.596 56.100 -0.756 0.000 0.951 92 R CB -1.204 28.689 30.300 -0.678 0.000 0.851 92 R HN 0.361 nan 8.270 nan 0.000 0.434 93 I N 0.763 120.672 120.570 -1.102 0.000 2.163 93 I HA -0.284 3.886 4.170 0.001 0.000 0.243 93 I C 2.457 178.235 176.117 -0.565 0.000 1.085 93 I CA 1.575 62.365 61.300 -0.850 0.000 1.347 93 I CB -0.521 37.308 38.000 -0.285 0.000 1.044 93 I HN 0.110 nan 8.210 nan 0.000 0.408 94 A N 0.154 122.747 122.820 -0.377 0.000 1.978 94 A HA -0.319 4.002 4.320 0.001 0.000 0.220 94 A C 1.961 179.422 177.584 -0.206 0.000 1.170 94 A CA 2.446 54.355 52.037 -0.212 0.000 0.636 94 A CB -0.739 18.168 19.000 -0.156 0.000 0.810 94 A HN 0.472 nan 8.150 nan 0.000 0.448 95 D N -1.335 118.869 120.400 -0.327 0.000 2.117 95 D HA -0.099 4.541 4.640 0.001 0.000 0.198 95 D C 1.519 177.790 176.300 -0.047 0.000 0.982 95 D CA 1.165 55.050 54.000 -0.190 0.000 0.828 95 D CB -0.214 40.470 40.800 -0.194 0.000 0.967 95 D HN 0.370 nan 8.370 nan 0.000 0.464 96 F N 0.966 120.912 119.950 -0.007 0.000 2.216 96 F HA 0.076 4.604 4.527 0.002 0.000 0.300 96 F C 2.450 178.175 175.800 -0.125 0.000 1.085 96 F CA 0.598 58.604 58.000 0.010 0.000 1.326 96 F CB -1.432 37.675 39.000 0.177 0.000 1.027 96 F HN -0.014 nan 8.300 nan 0.000 0.497 97 A N 0.491 123.364 122.820 0.088 0.000 1.851 97 A HA -0.145 4.176 4.320 0.001 0.000 0.216 97 A C 2.457 180.038 177.584 -0.005 0.000 1.195 97 A CA 2.116 54.191 52.037 0.064 0.000 0.622 97 A CB -1.321 17.705 19.000 0.043 0.000 0.831 97 A HN 0.160 nan 8.150 nan 0.000 0.444 98 V N 0.829 120.726 119.914 -0.028 0.000 2.453 98 V HA -0.339 3.781 4.120 0.001 0.000 0.252 98 V C 2.086 178.133 176.094 -0.077 0.000 1.068 98 V CA 2.412 64.689 62.300 -0.038 0.000 1.070 98 V CB -1.183 30.620 31.823 -0.033 0.000 0.664 98 V HN 0.660 nan 8.190 nan 0.000 0.461 99 N N -0.525 118.076 118.700 -0.166 0.000 2.333 99 N HA 0.000 4.741 4.740 0.001 0.000 0.178 99 N C 1.673 176.974 175.510 -0.348 0.000 1.018 99 N CA 0.619 53.464 53.050 -0.341 0.000 0.882 99 N CB 0.020 38.040 38.487 -0.780 0.000 0.984 99 N HN 0.308 nan 8.380 nan 0.000 0.434 100 I N 1.266 121.668 120.570 -0.281 0.000 2.493 100 I HA -0.113 4.057 4.170 0.001 0.000 0.254 100 I C 2.307 178.408 176.117 -0.027 0.000 1.160 100 I CA 0.731 61.931 61.300 -0.167 0.000 1.445 100 I CB -1.205 36.741 38.000 -0.089 0.000 1.086 100 I HN 0.104 nan 8.210 nan 0.000 0.433 101 A N 0.828 123.636 122.820 -0.021 0.000 1.929 101 A HA -0.149 4.172 4.320 0.001 0.000 0.216 101 A C 2.335 179.938 177.584 0.033 0.000 1.176 101 A CA 1.061 53.116 52.037 0.029 0.000 0.628 101 A CB -0.304 18.703 19.000 0.011 0.000 0.816 101 A HN 0.306 nan 8.150 nan 0.000 0.444 102 K N -0.273 120.125 120.400 -0.003 0.000 2.155 102 K HA 0.059 4.380 4.320 0.001 0.000 0.203 102 K C 2.164 178.787 176.600 0.040 0.000 1.052 102 K CA 0.887 57.179 56.287 0.008 0.000 0.948 102 K CB -0.194 32.299 32.500 -0.012 0.000 0.728 102 K HN 0.424 nan 8.250 nan 0.000 0.448 103 A N 0.887 123.740 122.820 0.056 0.000 1.968 103 A HA -0.160 4.161 4.320 0.001 0.000 0.217 103 A C 2.314 180.027 177.584 0.215 0.000 1.169 103 A CA 1.277 53.392 52.037 0.129 0.000 0.638 103 A CB -0.953 18.126 19.000 0.132 0.000 0.812 103 A HN 0.539 nan 8.150 nan 0.000 0.446 104 C N -0.249 119.208 119.300 0.262 0.000 2.422 104 C HA -0.062 4.398 4.460 0.001 0.000 0.279 104 C C 2.381 177.402 174.990 0.053 0.000 1.305 104 C CA 1.121 60.271 59.018 0.221 0.000 1.757 104 C CB -1.107 26.770 27.740 0.229 0.000 1.962 104 C HN 0.538 nan 8.230 nan 0.000 0.499 105 I N 0.562 121.163 120.570 0.051 0.000 2.277 105 I HA -0.027 4.144 4.170 0.001 0.000 0.243 105 I C 2.701 178.824 176.117 0.010 0.000 1.094 105 I CA 1.225 62.533 61.300 0.013 0.000 1.393 105 I CB -1.608 36.400 38.000 0.014 0.000 1.078 105 I HN 0.281 nan 8.210 nan 0.000 0.417 106 R N 1.516 122.037 120.500 0.034 0.000 2.165 106 R HA -0.208 4.133 4.340 0.001 0.000 0.254 106 R C 1.989 178.299 176.300 0.016 0.000 1.153 106 R CA 1.903 58.024 56.100 0.035 0.000 0.971 106 R CB -0.540 29.799 30.300 0.064 0.000 0.878 106 R HN 0.629 nan 8.270 nan 0.000 0.449 107 I N -3.532 117.041 120.570 0.005 0.000 3.883 107 I HA 0.341 4.512 4.170 0.001 0.000 0.326 107 I C 1.197 177.255 176.117 -0.098 0.000 1.283 107 I CA 0.257 61.534 61.300 -0.039 0.000 1.161 107 I CB -0.194 37.783 38.000 -0.038 0.000 1.012 107 I HN 0.264 nan 8.210 nan 0.000 0.421 108 G N 2.318 111.068 108.800 -0.083 0.000 2.634 108 G HA2 -0.316 3.645 3.960 0.001 0.000 0.309 108 G HA3 -0.316 3.645 3.960 0.001 0.000 0.309 108 G C 0.541 175.345 174.900 -0.160 0.000 1.265 108 G CA 0.183 45.223 45.100 -0.100 0.000 0.998 108 G HN 0.946 nan 8.290 nan 0.000 0.551 109 G N -0.640 108.063 108.800 -0.162 0.000 4.951 109 G HA2 0.547 4.507 3.960 0.001 0.000 0.282 109 G HA3 0.547 4.507 3.960 0.001 0.000 0.282 109 G C 0.320 175.090 174.900 -0.217 0.000 1.301 109 G CA 1.130 46.105 45.100 -0.207 0.000 0.975 109 G HN 1.010 nan 8.290 nan 0.000 0.589 110 Q N 0.891 120.540 119.800 -0.251 0.000 2.553 110 Q HA 0.324 4.665 4.340 0.001 0.000 0.395 110 Q C -2.422 173.411 176.000 -0.278 0.000 0.971 110 Q CA -1.502 54.176 55.803 -0.209 0.000 1.090 110 Q CB 0.012 28.666 28.738 -0.141 0.000 1.328 110 Q HN 0.131 nan 8.270 nan 0.000 0.413 111 P HA -0.214 nan 4.420 nan 0.000 0.252 111 P C -0.841 176.229 177.300 -0.383 0.000 1.065 111 P CA 0.862 63.695 63.100 -0.444 0.000 0.750 111 P CB -0.062 31.516 31.700 -0.203 0.000 0.629 112 F N 0.785 120.687 119.950 -0.080 0.000 2.623 112 F HA -0.066 4.462 4.527 0.001 0.000 0.381 112 F C 2.212 177.995 175.800 -0.028 0.000 1.081 112 F CA 0.266 58.231 58.000 -0.058 0.000 1.293 112 F CB -0.289 38.680 39.000 -0.052 0.000 1.006 112 F HN 0.251 nan 8.300 nan 0.000 0.578 113 V N 0.849 120.854 119.914 0.152 0.000 2.867 113 V HA -0.110 4.010 4.120 0.001 0.000 0.260 113 V C 0.486 176.634 176.094 0.090 0.000 1.099 113 V CA 1.642 63.994 62.300 0.087 0.000 1.122 113 V CB -1.441 30.424 31.823 0.070 0.000 0.708 113 V HN 0.811 nan 8.190 nan 0.000 0.490 114 M N -1.551 118.126 119.600 0.128 0.000 3.557 114 M HA 0.628 5.108 4.480 0.001 0.000 0.301 114 M C -1.360 174.994 176.300 0.089 0.000 1.451 114 M CA -0.847 54.504 55.300 0.086 0.000 0.816 114 M CB 0.956 33.589 32.600 0.054 0.000 1.848 114 M HN -0.092 nan 8.290 nan 0.000 0.456 115 D N 1.411 121.835 120.400 0.040 0.000 2.295 115 D HA 0.385 5.025 4.640 0.001 0.000 0.248 115 D C 0.455 176.728 176.300 -0.045 0.000 1.154 115 D CA -0.433 53.574 54.000 0.012 0.000 0.857 115 D CB 0.709 41.515 40.800 0.010 0.000 1.117 115 D HN 0.662 nan 8.370 nan 0.000 0.468 116 I N 1.131 121.627 120.570 -0.124 0.000 3.749 116 I HA 0.330 4.501 4.170 0.001 0.000 0.314 116 I C 1.549 177.597 176.117 -0.114 0.000 1.267 116 I CA -0.512 60.672 61.300 -0.194 0.000 1.169 116 I CB 0.034 37.754 38.000 -0.467 0.000 1.009 116 I HN 0.360 nan 8.210 nan 0.000 0.444 117 G N 2.890 111.652 108.800 -0.065 0.000 2.480 117 G HA2 -0.134 3.827 3.960 0.001 0.000 0.216 117 G HA3 -0.134 3.827 3.960 0.001 0.000 0.216 117 G C -0.470 174.411 174.900 -0.030 0.000 1.200 117 G CA 1.028 46.106 45.100 -0.036 0.000 0.782 117 G HN 0.392 nan 8.290 nan 0.000 0.554 118 P HA -0.025 nan 4.420 nan 0.000 0.218 118 P C 1.938 179.216 177.300 -0.037 0.000 1.149 118 P CA 0.378 63.464 63.100 -0.023 0.000 0.817 118 P CB -0.018 31.668 31.700 -0.024 0.000 0.785 119 L N -0.754 120.430 121.223 -0.065 0.000 2.056 119 L HA -0.106 4.235 4.340 0.001 0.000 0.207 119 L C 2.203 179.042 176.870 -0.052 0.000 1.078 119 L CA 1.652 56.438 54.840 -0.088 0.000 0.749 119 L CB -1.090 40.891 42.059 -0.130 0.000 0.901 119 L HN -0.201 nan 8.230 nan 0.000 0.433 120 V N -0.234 119.648 119.914 -0.054 0.000 2.332 120 V HA -0.323 3.798 4.120 0.001 0.000 0.248 120 V C 2.476 178.598 176.094 0.046 0.000 1.055 120 V CA 2.096 64.378 62.300 -0.030 0.000 1.038 120 V CB -0.553 31.247 31.823 -0.039 0.000 0.651 120 V HN 0.424 nan 8.190 nan 0.000 0.450 121 L N -1.194 120.047 121.223 0.030 0.000 2.141 121 L HA -0.186 4.154 4.340 0.001 0.000 0.209 121 L C 2.434 179.339 176.870 0.059 0.000 1.094 121 L CA 1.656 56.524 54.840 0.047 0.000 0.763 121 L CB -0.495 41.582 42.059 0.029 0.000 0.908 121 L HN 0.366 nan 8.230 nan 0.000 0.437 122 M N -1.158 118.470 119.600 0.047 0.000 2.175 122 M HA -0.246 4.235 4.480 0.001 0.000 0.264 122 M C 2.359 178.700 176.300 0.069 0.000 1.063 122 M CA 1.712 57.038 55.300 0.044 0.000 1.119 122 M CB -0.110 32.494 32.600 0.006 0.000 1.377 122 M HN 0.190 nan 8.290 nan 0.000 0.415 123 Y N 0.846 121.119 120.300 -0.045 0.000 2.109 123 Y HA -0.199 4.352 4.550 0.001 0.000 0.285 123 Y C 2.281 178.175 175.900 -0.011 0.000 1.131 123 Y CA 1.861 59.937 58.100 -0.040 0.000 1.121 123 Y CB -0.210 38.206 38.460 -0.074 0.000 0.987 123 Y HN 0.119 nan 8.280 nan 0.000 0.495 124 R N 0.148 120.809 120.500 0.268 0.000 2.105 124 R HA -0.209 4.132 4.340 0.001 0.000 0.239 124 R C 2.370 178.695 176.300 0.042 0.000 1.135 124 R CA 1.678 57.876 56.100 0.162 0.000 0.967 124 R CB -0.717 29.670 30.300 0.145 0.000 0.861 124 R HN 0.443 nan 8.270 nan 0.000 0.442 125 L N 0.318 121.561 121.223 0.034 0.000 2.046 125 L HA -0.204 4.137 4.340 0.001 0.000 0.208 125 L C 2.477 179.339 176.870 -0.014 0.000 1.077 125 L CA 1.450 56.301 54.840 0.017 0.000 0.747 125 L CB -0.355 41.721 42.059 0.029 0.000 0.896 125 L HN 0.237 nan 8.230 nan 0.000 0.432 126 A N -1.120 121.667 122.820 -0.056 0.000 1.872 126 A HA -0.185 4.136 4.320 0.001 0.000 0.214 126 A C 2.204 179.719 177.584 -0.115 0.000 1.187 126 A CA 2.044 54.028 52.037 -0.088 0.000 0.614 126 A CB -0.985 17.934 19.000 -0.135 0.000 0.826 126 A HN 0.428 nan 8.150 nan 0.000 0.442 127 T N 0.592 115.031 114.554 -0.190 0.000 2.624 127 T HA -0.210 4.141 4.350 0.001 0.000 0.268 127 T C 1.493 176.162 174.700 -0.051 0.000 1.041 127 T CA 2.082 64.092 62.100 -0.150 0.000 1.159 127 T CB -0.614 68.191 68.868 -0.105 0.000 0.863 127 T HN 0.540 nan 8.240 nan 0.000 0.434 128 D N 0.596 120.984 120.400 -0.022 0.000 2.149 128 D HA -0.024 4.617 4.640 0.001 0.000 0.198 128 D C 2.071 178.372 176.300 0.001 0.000 0.990 128 D CA 0.918 54.920 54.000 0.002 0.000 0.839 128 D CB -0.333 40.476 40.800 0.015 0.000 0.948 128 D HN 0.361 nan 8.370 nan 0.000 0.460 129 M N -0.094 119.501 119.600 -0.008 0.000 2.149 129 M HA -0.172 4.309 4.480 0.001 0.000 0.261 129 M C 1.968 178.265 176.300 -0.005 0.000 1.064 129 M CA 0.924 56.222 55.300 -0.003 0.000 1.102 129 M CB -0.113 32.481 32.600 -0.009 0.000 1.369 129 M HN -0.010 nan 8.290 nan 0.000 0.408 130 V N -0.773 119.132 119.914 -0.014 0.000 2.229 130 V HA -0.223 3.898 4.120 0.001 0.000 0.243 130 V C 2.255 178.352 176.094 0.005 0.000 1.042 130 V CA 2.124 64.419 62.300 -0.009 0.000 1.000 130 V CB -1.291 30.518 31.823 -0.024 0.000 0.637 130 V HN 0.408 nan 8.190 nan 0.000 0.446 131 S N 0.578 116.282 115.700 0.006 0.000 2.378 131 S HA -0.308 4.162 4.470 0.001 0.000 0.229 131 S C 2.026 176.644 174.600 0.029 0.000 1.052 131 S CA 2.359 60.571 58.200 0.019 0.000 1.084 131 S CB -0.912 62.300 63.200 0.020 0.000 0.950 131 S HN 0.719 nan 8.310 nan 0.000 0.440 132 T N 2.616 117.186 114.554 0.026 0.000 2.607 132 T HA -0.153 4.198 4.350 0.001 0.000 0.267 132 T C 2.202 176.927 174.700 0.043 0.000 1.049 132 T CA 1.542 63.662 62.100 0.033 0.000 1.162 132 T CB -0.821 68.065 68.868 0.029 0.000 0.863 132 T HN 0.535 nan 8.240 nan 0.000 0.424 133 A N 0.956 123.796 122.820 0.033 0.000 1.908 133 A HA -0.069 4.252 4.320 0.001 0.000 0.218 133 A C 2.342 179.975 177.584 0.082 0.000 1.181 133 A CA 1.493 53.552 52.037 0.037 0.000 0.627 133 A CB -0.862 18.137 19.000 -0.002 0.000 0.818 133 A HN 0.565 nan 8.150 nan 0.000 0.445 134 I N -0.538 120.075 120.570 0.073 0.000 2.315 134 I HA -0.223 3.948 4.170 0.001 0.000 0.248 134 I C 2.938 179.143 176.117 0.147 0.000 1.117 134 I CA 0.899 62.266 61.300 0.112 0.000 1.404 134 I CB -0.343 37.692 38.000 0.059 0.000 1.071 134 I HN 0.360 nan 8.210 nan 0.000 0.419 135 A N 0.913 123.788 122.820 0.092 0.000 1.898 135 A HA -0.137 4.184 4.320 0.001 0.000 0.216 135 A C 2.571 180.202 177.584 0.078 0.000 1.181 135 A CA 1.740 53.821 52.037 0.074 0.000 0.620 135 A CB -0.822 18.209 19.000 0.051 0.000 0.819 135 A HN 0.407 nan 8.150 nan 0.000 0.442 136 A N -1.319 121.552 122.820 0.085 0.000 1.940 136 A HA -0.154 4.167 4.320 0.001 0.000 0.219 136 A C 2.146 179.792 177.584 0.104 0.000 1.176 136 A CA 1.829 53.915 52.037 0.081 0.000 0.631 136 A CB -0.810 18.240 19.000 0.083 0.000 0.814 136 A HN 0.821 nan 8.150 nan 0.000 0.446 137 Y N 0.815 121.145 120.300 0.050 0.000 2.163 137 Y HA -0.160 4.391 4.550 0.001 0.000 0.288 137 Y C 2.002 177.987 175.900 0.141 0.000 1.136 137 Y CA 1.749 59.893 58.100 0.073 0.000 1.147 137 Y CB -0.527 37.954 38.460 0.035 0.000 0.987 137 Y HN 0.391 nan 8.280 nan 0.000 0.509 138 D N 0.024 120.374 120.400 -0.084 0.000 2.137 138 D HA -0.223 4.418 4.640 0.001 0.000 0.193 138 D C 2.150 178.433 176.300 -0.028 0.000 0.993 138 D CA 2.227 56.210 54.000 -0.027 0.000 0.846 138 D CB -0.224 40.624 40.800 0.079 0.000 0.990 138 D HN 0.402 nan 8.370 nan 0.000 0.448 139 R N 0.010 120.497 120.500 -0.021 0.000 2.193 139 R HA -0.052 4.289 4.340 0.001 0.000 0.229 139 R C 0.730 176.986 176.300 -0.074 0.000 1.110 139 R CA 0.945 57.019 56.100 -0.044 0.000 0.988 139 R CB -0.247 30.044 30.300 -0.015 0.000 0.871 139 R HN 0.371 nan 8.270 nan 0.000 0.458 140 E N 0.941 121.096 120.200 -0.075 0.000 2.468 140 E HA -0.164 4.187 4.350 0.001 0.000 0.264 140 E C -1.159 175.430 176.600 -0.018 0.000 1.069 140 E CA 0.141 56.505 56.400 -0.061 0.000 0.768 140 E CB -0.925 28.713 29.700 -0.102 0.000 1.332 140 E HN 0.202 nan 8.360 nan 0.000 0.398 141 D N -0.062 120.340 120.400 0.004 0.000 2.396 141 D HA 0.351 4.992 4.640 0.001 0.000 0.225 141 D C 0.548 176.867 176.300 0.032 0.000 1.121 141 D CA 0.503 54.510 54.000 0.012 0.000 0.853 141 D CB 0.934 41.743 40.800 0.014 0.000 1.043 141 D HN 0.299 nan 8.370 nan 0.000 0.500 142 A N 2.920 125.757 122.820 0.028 0.000 2.327 142 A HA 0.061 4.381 4.320 0.001 0.000 0.228 142 A C 1.461 179.068 177.584 0.039 0.000 1.275 142 A CA 0.368 52.431 52.037 0.044 0.000 0.875 142 A CB -0.153 18.869 19.000 0.035 0.000 0.925 142 A HN 0.482 nan 8.150 nan 0.000 0.493 143 S N -1.433 114.284 115.700 0.028 0.000 2.520 143 S HA 0.170 4.641 4.470 0.001 0.000 0.219 143 S C 1.445 176.058 174.600 0.021 0.000 1.028 143 S CA 0.030 58.239 58.200 0.016 0.000 0.921 143 S CB -0.495 62.709 63.200 0.006 0.000 0.844 143 S HN 0.363 nan 8.310 nan 0.000 0.495 144 L N 1.550 122.794 121.223 0.035 0.000 2.191 144 L HA -0.018 4.323 4.340 0.001 0.000 0.212 144 L C 2.975 179.879 176.870 0.057 0.000 1.103 144 L CA 0.947 55.810 54.840 0.039 0.000 0.769 144 L CB -0.811 41.274 42.059 0.043 0.000 0.908 144 L HN 0.478 nan 8.230 nan 0.000 0.438 145 A N 0.692 123.564 122.820 0.086 0.000 1.848 145 A HA -0.350 3.971 4.320 0.001 0.000 0.217 145 A C 2.531 180.177 177.584 0.104 0.000 1.220 145 A CA 2.358 54.507 52.037 0.188 0.000 0.645 145 A CB -1.208 17.948 19.000 0.259 0.000 0.842 145 A HN 0.399 nan 8.150 nan 0.000 0.451 146 A N -0.974 121.804 122.820 -0.069 0.000 2.054 146 A HA -0.318 4.003 4.320 0.001 0.000 0.223 146 A C 2.181 179.692 177.584 -0.123 0.000 1.169 146 A CA 2.341 54.234 52.037 -0.241 0.000 0.655 146 A CB -0.686 18.168 19.000 -0.243 0.000 0.812 146 A HN 0.805 nan 8.150 nan 0.000 0.462 147 Q N -0.504 119.282 119.800 -0.024 0.000 2.137 147 Q HA -0.049 4.292 4.340 0.001 0.000 0.198 147 Q C 1.883 177.900 176.000 0.028 0.000 0.960 147 Q CA 1.249 57.061 55.803 0.015 0.000 0.847 147 Q CB -0.211 28.543 28.738 0.026 0.000 0.915 147 Q HN 0.706 nan 8.270 nan 0.000 0.448 148 I N 1.208 121.808 120.570 0.051 0.000 2.394 148 I HA -0.219 3.952 4.170 0.001 0.000 0.251 148 I C 2.477 178.626 176.117 0.054 0.000 1.136 148 I CA 0.771 62.113 61.300 0.069 0.000 1.425 148 I CB -0.451 37.615 38.000 0.111 0.000 1.079 148 I HN 0.270 nan 8.210 nan 0.000 0.425 149 A N 0.822 123.651 122.820 0.016 0.000 1.917 149 A HA -0.256 4.065 4.320 0.001 0.000 0.219 149 A C 1.975 179.401 177.584 -0.263 0.000 1.182 149 A CA 2.146 54.110 52.037 -0.121 0.000 0.633 149 A CB -0.558 18.244 19.000 -0.330 0.000 0.819 149 A HN 0.389 nan 8.150 nan 0.000 0.448 150 D N -0.447 119.917 120.400 -0.061 0.000 2.183 150 D HA -0.073 4.568 4.640 0.001 0.000 0.203 150 D C 1.896 178.200 176.300 0.007 0.000 0.969 150 D CA 1.193 55.223 54.000 0.050 0.000 0.842 150 D CB -0.300 40.608 40.800 0.180 0.000 0.957 150 D HN 0.531 nan 8.370 nan 0.000 0.484 151 M N 0.391 119.989 119.600 -0.003 0.000 2.549 151 M HA -0.101 4.379 4.480 0.001 0.000 0.260 151 M C 1.427 177.721 176.300 -0.009 0.000 1.076 151 M CA 0.758 56.066 55.300 0.014 0.000 1.090 151 M CB 0.071 32.681 32.600 0.017 0.000 1.418 151 M HN -0.191 nan 8.290 nan 0.000 0.486 152 D N -0.165 120.183 120.400 -0.086 0.000 2.162 152 D HA -0.104 4.537 4.640 0.001 0.000 0.205 152 D C 1.987 178.259 176.300 -0.047 0.000 0.964 152 D CA 1.143 55.092 54.000 -0.086 0.000 0.847 152 D CB -0.009 40.716 40.800 -0.125 0.000 0.988 152 D HN 0.318 nan 8.370 nan 0.000 0.480 153 H N 0.187 119.305 119.070 0.081 0.000 2.421 153 H HA 0.038 4.594 4.556 0.001 0.000 0.298 153 H C 2.086 177.444 175.328 0.050 0.000 1.087 153 H CA 0.829 56.911 56.048 0.057 0.000 1.330 153 H CB 0.084 29.876 29.762 0.051 0.000 1.388 153 H HN 0.130 nan 8.280 nan 0.000 0.526 154 R N 0.315 120.903 120.500 0.147 0.000 2.115 154 R HA -0.027 4.314 4.340 0.001 0.000 0.226 154 R C 2.257 178.609 176.300 0.088 0.000 1.100 154 R CA 0.485 56.648 56.100 0.104 0.000 0.980 154 R CB -0.249 30.099 30.300 0.080 0.000 0.875 154 R HN 0.155 nan 8.270 nan 0.000 0.445 155 V N 1.239 121.200 119.914 0.079 0.000 2.719 155 V HA -0.162 3.959 4.120 0.001 0.000 0.252 155 V C 1.630 177.802 176.094 0.131 0.000 1.065 155 V CA 1.501 63.853 62.300 0.088 0.000 1.086 155 V CB -0.246 31.616 31.823 0.066 0.000 0.700 155 V HN 0.182 nan 8.190 nan 0.000 0.467 156 D N 0.380 120.849 120.400 0.114 0.000 2.084 156 D HA -0.170 4.471 4.640 0.001 0.000 0.199 156 D C 2.188 178.564 176.300 0.127 0.000 0.981 156 D CA 1.676 55.741 54.000 0.107 0.000 0.841 156 D CB -0.280 40.573 40.800 0.088 0.000 0.997 156 D HN 0.712 nan 8.370 nan 0.000 0.454 157 E N 0.747 121.009 120.200 0.104 0.000 2.160 157 E HA -0.266 4.085 4.350 0.001 0.000 0.195 157 E C 1.923 178.579 176.600 0.093 0.000 0.991 157 E CA 1.071 57.522 56.400 0.085 0.000 0.810 157 E CB -0.133 29.608 29.700 0.067 0.000 0.742 157 E HN 0.043 nan 8.360 nan 0.000 0.466 158 Q N -0.062 119.798 119.800 0.101 0.000 2.119 158 Q HA -0.165 4.175 4.340 0.001 0.000 0.201 158 Q C 1.644 177.702 176.000 0.096 0.000 0.972 158 Q CA 1.448 57.300 55.803 0.080 0.000 0.847 158 Q CB -0.444 28.336 28.738 0.069 0.000 0.903 158 Q HN 0.527 nan 8.270 nan 0.000 0.433 159 Y N -0.415 119.893 120.300 0.013 0.000 2.133 159 Y HA -0.024 4.526 4.550 0.001 0.000 0.287 159 Y C 2.060 177.964 175.900 0.007 0.000 1.134 159 Y CA 1.912 60.016 58.100 0.007 0.000 1.133 159 Y CB -0.797 37.665 38.460 0.003 0.000 0.987 159 Y HN 0.185 nan 8.280 nan 0.000 0.502 160 G N -0.346 108.635 108.800 0.300 0.000 2.476 160 G HA2 -0.370 3.590 3.960 0.001 0.000 0.218 160 G HA3 -0.370 3.590 3.960 0.001 0.000 0.218 160 G C 1.464 176.431 174.900 0.112 0.000 1.164 160 G CA 0.993 46.207 45.100 0.189 0.000 0.768 160 G HN 0.521 nan 8.290 nan 0.000 0.560 161 E N -0.624 119.623 120.200 0.078 0.000 2.533 161 E HA -0.042 4.309 4.350 0.001 0.000 0.203 161 E C 1.964 178.570 176.600 0.010 0.000 1.101 161 E CA 0.366 56.790 56.400 0.039 0.000 0.894 161 E CB -0.075 29.645 29.700 0.033 0.000 0.843 161 E HN 0.498 nan 8.360 nan 0.000 0.552 162 M N -0.708 118.889 119.600 -0.003 0.000 2.738 162 M HA 0.063 4.544 4.480 0.001 0.000 0.256 162 M C 1.578 177.854 176.300 -0.040 0.000 1.253 162 M CA 0.908 56.161 55.300 -0.078 0.000 1.223 162 M CB 0.143 32.588 32.600 -0.257 0.000 1.263 162 M HN 0.069 nan 8.290 nan 0.000 0.521 163 M N 0.649 120.257 119.600 0.014 0.000 2.202 163 M HA -0.072 4.409 4.480 0.001 0.000 0.262 163 M C 2.139 178.461 176.300 0.035 0.000 1.063 163 M CA 1.606 56.935 55.300 0.049 0.000 1.097 163 M CB -1.980 30.689 32.600 0.116 0.000 1.382 163 M HN 0.459 nan 8.290 nan 0.000 0.413 164 A N 1.666 124.506 122.820 0.034 0.000 1.836 164 A HA -0.190 4.131 4.320 0.001 0.000 0.215 164 A C 2.316 179.910 177.584 0.018 0.000 1.214 164 A CA 3.015 55.068 52.037 0.026 0.000 0.636 164 A CB -1.389 17.626 19.000 0.025 0.000 0.847 164 A HN 0.609 nan 8.150 nan 0.000 0.451 165 S N -1.042 114.665 115.700 0.011 0.000 2.571 165 S HA -0.056 4.415 4.470 0.001 0.000 0.245 165 S C 1.368 175.975 174.600 0.012 0.000 0.976 165 S CA 1.461 59.666 58.200 0.010 0.000 0.954 165 S CB -0.340 62.863 63.200 0.004 0.000 0.756 165 S HN 0.376 nan 8.310 nan 0.000 0.535 166 L N 0.943 122.172 121.223 0.011 0.000 2.471 166 L HA 0.377 4.718 4.340 0.001 0.000 0.186 166 L C 1.646 178.529 176.870 0.022 0.000 1.191 166 L CA 0.861 55.710 54.840 0.015 0.000 0.835 166 L CB -0.757 41.306 42.059 0.007 0.000 1.092 166 L HN 0.384 nan 8.230 nan 0.000 0.495 167 L N -0.855 120.383 121.223 0.025 0.000 2.633 167 L HA 0.259 4.599 4.340 0.001 0.000 0.235 167 L C 1.760 178.643 176.870 0.022 0.000 1.163 167 L CA 1.472 56.327 54.840 0.026 0.000 0.859 167 L CB -2.324 39.752 42.059 0.030 0.000 0.973 167 L HN 0.193 nan 8.230 nan 0.000 0.451 168 A N -0.057 122.776 122.820 0.021 0.000 1.884 168 A HA 0.147 4.468 4.320 0.001 0.000 0.212 168 A C 1.161 178.756 177.584 0.017 0.000 1.265 168 A CA 0.649 52.696 52.037 0.018 0.000 0.626 168 A CB -0.884 18.126 19.000 0.017 0.000 0.943 168 A HN 0.204 nan 8.150 nan 0.000 0.466 169 V N 1.616 121.541 119.914 0.018 0.000 2.699 169 V HA 0.279 4.400 4.120 0.001 0.000 0.296 169 V C 0.304 176.409 176.094 0.018 0.000 1.030 169 V CA -0.004 62.307 62.300 0.019 0.000 1.219 169 V CB -0.709 31.128 31.823 0.022 0.000 0.848 169 V HN 0.806 nan 8.190 nan 0.000 0.468 170 A N 6.602 129.431 122.820 0.016 0.000 2.290 170 A HA 0.765 5.086 4.320 0.001 0.000 0.310 170 A C 0.432 178.025 177.584 0.014 0.000 1.202 170 A CA -0.330 51.716 52.037 0.014 0.000 0.837 170 A CB 0.670 19.677 19.000 0.012 0.000 1.139 170 A HN 1.108 nan 8.150 nan 0.000 0.509 171 K N 2.648 123.056 120.400 0.014 0.000 2.895 171 K HA -0.004 4.316 4.320 0.001 0.000 0.161 171 K C -0.860 175.747 176.600 0.013 0.000 1.587 171 K CA -0.059 56.236 56.287 0.012 0.000 0.644 171 K CB -0.467 32.041 32.500 0.014 0.000 1.239 171 K HN 0.702 nan 8.250 nan 0.000 0.381 172 T N 1.701 116.262 114.554 0.012 0.000 2.761 172 T HA 0.141 4.492 4.350 0.001 0.000 0.287 172 T C -0.364 174.342 174.700 0.011 0.000 0.931 172 T CA 0.500 62.608 62.100 0.013 0.000 1.164 172 T CB 0.623 69.498 68.868 0.012 0.000 0.876 172 T HN 0.458 nan 8.240 nan 0.000 0.534 173 D N 1.193 121.600 120.400 0.012 0.000 2.836 173 D HA 0.511 5.151 4.640 0.001 0.000 0.215 173 D C 0.837 177.144 176.300 0.010 0.000 1.255 173 D CA -0.237 53.769 54.000 0.009 0.000 0.822 173 D CB 0.666 41.470 40.800 0.007 0.000 1.656 173 D HN 0.316 nan 8.370 nan 0.000 0.511 174 A N 3.216 126.042 122.820 0.009 0.000 1.883 174 A HA -0.196 4.125 4.320 0.001 0.000 0.222 174 A C 2.255 179.845 177.584 0.011 0.000 1.339 174 A CA 3.368 55.411 52.037 0.010 0.000 0.692 174 A CB -1.543 17.461 19.000 0.007 0.000 0.845 174 A HN 0.956 nan 8.150 nan 0.000 0.467 175 A N -1.230 121.594 122.820 0.006 0.000 1.883 175 A HA -0.134 4.186 4.320 0.001 0.000 0.217 175 A C 2.372 179.961 177.584 0.008 0.000 1.186 175 A CA 2.958 54.998 52.037 0.004 0.000 0.624 175 A CB -1.569 17.428 19.000 -0.004 0.000 0.822 175 A HN 0.947 nan 8.150 nan 0.000 0.444 176 T N -2.054 112.507 114.554 0.010 0.000 2.995 176 T HA 0.018 4.368 4.350 0.001 0.000 0.269 176 T C 1.546 176.262 174.700 0.028 0.000 1.091 176 T CA 1.239 63.350 62.100 0.018 0.000 1.128 176 T CB -0.216 68.662 68.868 0.016 0.000 0.891 176 T HN 0.121 nan 8.240 nan 0.000 0.492 177 L N 1.664 122.902 121.223 0.025 0.000 2.049 177 L HA 0.393 4.734 4.340 0.001 0.000 0.203 177 L C 3.028 179.920 176.870 0.036 0.000 1.074 177 L CA 1.403 56.261 54.840 0.030 0.000 0.749 177 L CB -1.473 40.600 42.059 0.024 0.000 0.907 177 L HN 0.315 nan 8.230 nan 0.000 0.439 178 A N -0.845 121.994 122.820 0.031 0.000 2.139 178 A HA -0.296 4.025 4.320 0.001 0.000 0.221 178 A C 2.243 179.855 177.584 0.047 0.000 1.159 178 A CA 2.006 54.064 52.037 0.036 0.000 0.662 178 A CB -0.540 18.476 19.000 0.027 0.000 0.796 178 A HN 0.518 nan 8.150 nan 0.000 0.463 179 Q N -0.559 119.269 119.800 0.047 0.000 2.089 179 Q HA 0.037 4.377 4.340 0.001 0.000 0.195 179 Q C 1.911 177.965 176.000 0.090 0.000 0.963 179 Q CA 1.773 57.614 55.803 0.065 0.000 0.834 179 Q CB -0.378 28.390 28.738 0.050 0.000 0.906 179 Q HN 0.636 nan 8.270 nan 0.000 0.452 180 M N 0.231 119.875 119.600 0.073 0.000 2.213 180 M HA -0.116 4.365 4.480 0.001 0.000 0.263 180 M C 1.486 177.829 176.300 0.071 0.000 1.062 180 M CA 1.523 56.866 55.300 0.071 0.000 1.105 180 M CB -0.352 32.279 32.600 0.052 0.000 1.385 180 M HN 0.247 nan 8.290 nan 0.000 0.417 181 N N 0.338 119.078 118.700 0.067 0.000 2.043 181 N HA -0.138 4.602 4.740 0.001 0.000 0.193 181 N C 1.626 177.188 175.510 0.086 0.000 1.037 181 N CA 1.487 54.577 53.050 0.066 0.000 0.851 181 N CB -0.697 37.826 38.487 0.059 0.000 1.027 181 N HN 0.091 nan 8.380 nan 0.000 0.422 182 V N 1.151 121.129 119.914 0.106 0.000 2.282 182 V HA -0.242 3.879 4.120 0.001 0.000 0.249 182 V C 2.210 178.398 176.094 0.157 0.000 1.057 182 V CA 1.501 63.886 62.300 0.142 0.000 1.032 182 V CB -0.806 31.119 31.823 0.170 0.000 0.645 182 V HN 0.284 nan 8.190 nan 0.000 0.447 183 L N 0.059 121.377 121.223 0.159 0.000 2.042 183 L HA -0.199 4.142 4.340 0.001 0.000 0.210 183 L C 2.714 179.604 176.870 0.034 0.000 1.076 183 L CA 1.722 56.638 54.840 0.128 0.000 0.749 183 L CB -0.757 41.371 42.059 0.114 0.000 0.893 183 L HN 0.369 nan 8.230 nan 0.000 0.432 184 A N -0.349 122.494 122.820 0.038 0.000 1.898 184 A HA -0.207 4.114 4.320 0.001 0.000 0.216 184 A C 2.196 179.800 177.584 0.033 0.000 1.181 184 A CA 1.556 53.602 52.037 0.014 0.000 0.620 184 A CB -0.682 18.341 19.000 0.038 0.000 0.819 184 A HN 0.313 nan 8.150 nan 0.000 0.442 185 L N 0.043 121.311 121.223 0.074 0.000 2.012 185 L HA -0.141 4.200 4.340 0.001 0.000 0.210 185 L C 2.397 179.372 176.870 0.175 0.000 1.073 185 L CA 2.041 56.956 54.840 0.126 0.000 0.748 185 L CB -0.559 41.605 42.059 0.174 0.000 0.891 185 L HN 0.157 nan 8.230 nan 0.000 0.431 186 V N 0.062 120.036 119.914 0.100 0.000 2.392 186 V HA -0.318 3.803 4.120 0.001 0.000 0.249 186 V C 2.786 178.875 176.094 -0.009 0.000 1.059 186 V CA 1.644 63.951 62.300 0.012 0.000 1.051 186 V CB -1.339 30.345 31.823 -0.232 0.000 0.658 186 V HN 0.636 nan 8.190 nan 0.000 0.455 187 A N 0.070 122.848 122.820 -0.071 0.000 1.972 187 A HA -0.254 4.067 4.320 0.001 0.000 0.219 187 A C 2.299 179.874 177.584 -0.014 0.000 1.169 187 A CA 2.127 54.066 52.037 -0.165 0.000 0.635 187 A CB -0.473 18.293 19.000 -0.390 0.000 0.810 187 A HN 0.471 nan 8.150 nan 0.000 0.446 188 R N -1.395 119.126 120.500 0.035 0.000 2.073 188 R HA -0.057 4.283 4.340 0.001 0.000 0.229 188 R C 1.693 177.909 176.300 -0.140 0.000 1.120 188 R CA 1.563 57.662 56.100 -0.002 0.000 0.967 188 R CB -0.919 29.325 30.300 -0.093 0.000 0.862 188 R HN 0.536 nan 8.270 nan 0.000 0.436 189 Y N -0.073 120.147 120.300 -0.134 0.000 2.403 189 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 189 Y C 1.903 177.684 175.900 -0.198 0.000 1.143 189 Y CA 1.300 59.253 58.100 -0.245 0.000 1.257 189 Y CB -0.096 38.294 38.460 -0.117 0.000 0.984 189 Y HN 0.058 nan 8.280 nan 0.000 0.550 190 I N -0.689 119.910 120.570 0.048 0.000 2.500 190 I HA -0.206 3.965 4.170 0.001 0.000 0.252 190 I C 2.293 178.405 176.117 -0.009 0.000 1.142 190 I CA 1.192 62.499 61.300 0.012 0.000 1.451 190 I CB -0.095 37.924 38.000 0.031 0.000 1.093 190 I HN 0.176 nan 8.210 nan 0.000 0.430 191 E N 0.895 121.101 120.200 0.009 0.000 2.216 191 E HA -0.119 4.232 4.350 0.001 0.000 0.192 191 E C 2.269 178.830 176.600 -0.065 0.000 0.988 191 E CA 0.501 56.911 56.400 0.016 0.000 0.834 191 E CB 0.232 29.982 29.700 0.083 0.000 0.772 191 E HN 0.350 nan 8.360 nan 0.000 0.479 192 R N -0.515 119.861 120.500 -0.208 0.000 2.090 192 R HA -0.016 4.325 4.340 0.001 0.000 0.228 192 R C 2.188 178.456 176.300 -0.053 0.000 1.110 192 R CA 1.550 57.461 56.100 -0.316 0.000 0.973 192 R CB -0.102 29.617 30.300 -0.969 0.000 0.869 192 R HN 0.116 nan 8.270 nan 0.000 0.440 193 T N 0.827 115.376 114.554 -0.009 0.000 2.867 193 T HA -0.070 4.281 4.350 0.001 0.000 0.268 193 T C 1.894 176.679 174.700 0.141 0.000 1.057 193 T CA 1.262 63.515 62.100 0.256 0.000 1.136 193 T CB -0.048 68.906 68.868 0.144 0.000 0.874 193 T HN 0.327 nan 8.240 nan 0.000 0.466 194 A N 1.619 124.474 122.820 0.058 0.000 1.898 194 A HA -0.056 4.265 4.320 0.001 0.000 0.214 194 A C 2.125 179.732 177.584 0.039 0.000 1.183 194 A CA 1.500 53.555 52.037 0.030 0.000 0.622 194 A CB -0.669 18.339 19.000 0.012 0.000 0.824 194 A HN 0.387 nan 8.150 nan 0.000 0.444 195 D N -1.417 119.017 120.400 0.056 0.000 2.263 195 D HA -0.129 4.511 4.640 0.001 0.000 0.208 195 D C 1.548 177.844 176.300 -0.007 0.000 0.971 195 D CA 1.100 55.110 54.000 0.016 0.000 0.867 195 D CB -0.167 40.640 40.800 0.011 0.000 0.929 195 D HN 0.606 nan 8.370 nan 0.000 0.492 196 H N -0.869 118.211 119.070 0.017 0.000 2.384 196 H HA 0.302 4.859 4.556 0.001 0.000 0.300 196 H C 1.972 177.267 175.328 -0.055 0.000 1.057 196 H CA 1.251 57.309 56.048 0.017 0.000 1.370 196 H CB -0.165 29.669 29.762 0.120 0.000 1.417 196 H HN 0.139 nan 8.280 nan 0.000 0.527 197 A N -0.346 122.508 122.820 0.057 0.000 1.908 197 A HA -0.219 4.101 4.320 0.001 0.000 0.218 197 A C 2.396 179.890 177.584 -0.149 0.000 1.181 197 A CA 2.228 54.249 52.037 -0.027 0.000 0.627 197 A CB -1.019 17.971 19.000 -0.017 0.000 0.818 197 A HN 0.423 nan 8.150 nan 0.000 0.445 198 T N -0.219 114.217 114.554 -0.197 0.000 2.788 198 T HA -0.131 4.220 4.350 0.001 0.000 0.268 198 T C 1.965 176.313 174.700 -0.587 0.000 1.044 198 T CA 1.610 63.453 62.100 -0.427 0.000 1.139 198 T CB -0.385 68.329 68.868 -0.257 0.000 0.867 198 T HN 0.629 nan 8.240 nan 0.000 0.454 199 N N 0.868 119.323 118.700 -0.409 0.000 2.142 199 N HA 0.062 4.803 4.740 0.001 0.000 0.186 199 N C 1.706 176.861 175.510 -0.591 0.000 1.023 199 N CA 1.004 53.758 53.050 -0.493 0.000 0.852 199 N CB -0.299 37.938 38.487 -0.416 0.000 0.998 199 N HN 0.355 nan 8.380 nan 0.000 0.424 200 I N 0.135 120.533 120.570 -0.286 0.000 2.286 200 I HA -0.231 3.940 4.170 0.001 0.000 0.248 200 I C 2.137 178.159 176.117 -0.158 0.000 1.115 200 I CA 0.994 62.239 61.300 -0.093 0.000 1.392 200 I CB -0.331 37.655 38.000 -0.024 0.000 1.065 200 I HN 0.184 nan 8.210 nan 0.000 0.418 201 A N 0.113 122.756 122.820 -0.294 0.000 1.930 201 A HA -0.205 4.116 4.320 0.001 0.000 0.217 201 A C 2.294 179.707 177.584 -0.285 0.000 1.175 201 A CA 1.377 53.245 52.037 -0.282 0.000 0.627 201 A CB -0.411 18.296 19.000 -0.487 0.000 0.815 201 A HN 0.297 nan 8.150 nan 0.000 0.443 202 E N -0.050 119.844 120.200 -0.511 0.000 2.058 202 E HA -0.208 4.143 4.350 0.001 0.000 0.194 202 E C 1.921 178.465 176.600 -0.093 0.000 0.997 202 E CA 1.461 57.667 56.400 -0.324 0.000 0.801 202 E CB -0.463 28.947 29.700 -0.483 0.000 0.746 202 E HN 0.745 nan 8.360 nan 0.000 0.450 203 H N 0.425 119.503 119.070 0.013 0.000 2.290 203 H HA -0.132 4.425 4.556 0.001 0.000 0.298 203 H C 2.258 177.688 175.328 0.169 0.000 1.087 203 H CA 0.889 57.004 56.048 0.112 0.000 1.291 203 H CB -0.758 29.033 29.762 0.048 0.000 1.369 203 H HN 0.134 nan 8.280 nan 0.000 0.492 204 L N 0.973 122.343 121.223 0.245 0.000 2.043 204 L HA -0.166 4.175 4.340 0.001 0.000 0.212 204 L C 2.392 179.352 176.870 0.151 0.000 1.075 204 L CA 1.322 56.283 54.840 0.202 0.000 0.752 204 L CB -0.545 41.614 42.059 0.167 0.000 0.891 204 L HN 0.089 nan 8.230 nan 0.000 0.432 205 V N -0.948 119.055 119.914 0.148 0.000 2.379 205 V HA -0.301 3.820 4.120 0.001 0.000 0.245 205 V C 2.230 178.412 176.094 0.146 0.000 1.044 205 V CA 1.703 64.088 62.300 0.141 0.000 1.036 205 V CB -0.779 31.152 31.823 0.181 0.000 0.664 205 V HN 0.556 nan 8.190 nan 0.000 0.453 206 Y N 1.074 121.456 120.300 0.137 0.000 2.200 206 Y HA -0.225 4.326 4.550 0.001 0.000 0.290 206 Y C 2.209 178.170 175.900 0.101 0.000 1.137 206 Y CA 1.874 60.059 58.100 0.142 0.000 1.163 206 Y CB -0.413 38.159 38.460 0.187 0.000 0.988 206 Y HN 0.220 nan 8.280 nan 0.000 0.518 207 L N 0.171 121.299 121.223 -0.158 0.000 2.013 207 L HA -0.173 4.168 4.340 0.001 0.000 0.212 207 L C 1.979 178.706 176.870 -0.238 0.000 1.073 207 L CA 2.125 56.824 54.840 -0.234 0.000 0.753 207 L CB -1.253 40.851 42.059 0.075 0.000 0.890 207 L HN 0.222 nan 8.230 nan 0.000 0.432 208 V N -0.227 119.621 119.914 -0.111 0.000 2.300 208 V HA -0.160 3.961 4.120 0.001 0.000 0.233 208 V C 2.327 178.362 176.094 -0.098 0.000 1.052 208 V CA 1.894 64.148 62.300 -0.078 0.000 1.026 208 V CB -0.648 31.165 31.823 -0.018 0.000 0.661 208 V HN 0.360 nan 8.190 nan 0.000 0.470 209 K N 0.237 120.602 120.400 -0.059 0.000 2.555 209 K HA 0.121 4.442 4.320 0.001 0.000 0.193 209 K C 1.629 178.184 176.600 -0.074 0.000 1.032 209 K CA 0.734 56.993 56.287 -0.047 0.000 1.004 209 K CB -0.260 32.238 32.500 -0.003 0.000 0.804 209 K HN 0.656 nan 8.250 nan 0.000 0.496 210 G N 1.737 110.435 108.800 -0.170 0.000 2.366 210 G HA2 -0.341 3.620 3.960 0.001 0.000 0.263 210 G HA3 -0.341 3.620 3.960 0.001 0.000 0.263 210 G C 0.466 175.366 174.900 -0.000 0.000 0.986 210 G CA 0.967 45.956 45.100 -0.186 0.000 0.632 210 G HN 0.209 nan 8.290 nan 0.000 0.555 211 K N -0.021 120.388 120.400 0.015 0.000 2.488 211 K HA 0.477 4.798 4.320 0.001 0.000 0.255 211 K C 0.025 176.724 176.600 0.164 0.000 1.036 211 K CA -0.498 55.805 56.287 0.026 0.000 0.990 211 K CB 0.358 32.873 32.500 0.025 0.000 1.304 211 K HN 0.516 nan 8.250 nan 0.000 0.505 212 H N -0.712 118.410 119.070 0.087 0.000 2.529 212 H HA 0.109 4.666 4.556 0.001 0.000 0.348 212 H C -0.861 174.520 175.328 0.087 0.000 1.152 212 H CA -0.915 55.195 56.048 0.104 0.000 1.202 212 H CB 1.244 31.057 29.762 0.085 0.000 1.562 212 H HN 0.373 nan 8.280 nan 0.000 0.515 213 Y N 2.825 123.168 120.300 0.072 0.000 2.805 213 Y HA -0.174 4.377 4.550 0.001 0.000 0.331 213 Y C 0.603 176.469 175.900 -0.057 0.000 1.241 213 Y CA 0.301 58.379 58.100 -0.037 0.000 1.546 213 Y CB -0.109 38.291 38.460 -0.100 0.000 1.248 213 Y HN 0.627 nan 8.280 nan 0.000 0.559 214 D N 4.448 124.484 120.400 -0.606 0.000 2.356 214 D HA 0.002 4.643 4.640 0.001 0.000 0.258 214 D C 0.334 176.248 176.300 -0.644 0.000 1.279 214 D CA 0.063 53.716 54.000 -0.578 0.000 1.016 214 D CB 0.245 40.631 40.800 -0.691 0.000 1.107 214 D HN 0.437 nan 8.370 nan 0.000 0.544 215 F N 0.000 119.825 119.950 -0.208 0.000 2.286 215 F HA 0.000 4.528 4.527 0.002 0.000 0.279 215 F CA 0.000 57.942 58.000 -0.097 0.000 1.383 215 F CB 0.000 39.007 39.000 0.012 0.000 1.145 215 F HN 0.000 nan 8.300 nan 0.000 0.574