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 2uwe_1_M DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRS KVAVTGGKVT LScHQTNNHD YMYWYRQDTG HGLRLIHYSY DATA SEQUENCE VADSTEKGDI PDGXYKASRP SQENFSLILE LASLSQTAVY FcASSDWVSY DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY ALSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.482 176.600 -0.197 0.000 1.382 1 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 2 A N 2.228 124.827 122.820 -0.368 0.000 2.546 2 A HA 0.583 4.904 4.320 0.002 0.000 0.243 2 A C -0.065 177.321 177.584 -0.330 0.000 1.063 2 A CA 0.777 52.491 52.037 -0.538 0.000 0.757 2 A CB -0.156 18.125 19.000 -1.198 0.000 0.991 2 A HN 0.856 nan 8.150 nan 0.000 0.503 3 A N 2.504 125.191 122.820 -0.222 0.000 2.422 3 A HA 0.683 5.004 4.320 0.002 0.000 0.302 3 A C -0.852 176.693 177.584 -0.065 0.000 1.041 3 A CA -0.455 51.528 52.037 -0.089 0.000 0.708 3 A CB 1.592 20.556 19.000 -0.059 0.000 1.257 3 A HN 1.248 nan 8.150 nan 0.000 0.414 4 V N 1.563 121.485 119.914 0.012 0.000 2.656 4 V HA 0.795 4.916 4.120 0.002 0.000 0.307 4 V C 0.050 176.182 176.094 0.064 0.000 1.051 4 V CA -0.220 62.096 62.300 0.026 0.000 0.893 4 V CB 2.064 33.924 31.823 0.062 0.000 0.999 4 V HN 1.183 nan 8.190 nan 0.000 0.426 5 T N 1.563 116.161 114.554 0.074 0.000 2.893 5 T HA 0.775 5.126 4.350 0.002 0.000 0.291 5 T C -0.920 173.851 174.700 0.118 0.000 1.028 5 T CA -0.830 61.332 62.100 0.104 0.000 0.995 5 T CB 2.123 71.064 68.868 0.121 0.000 1.051 5 T HN 0.609 nan 8.240 nan 0.000 0.470 6 Q N 1.026 120.894 119.800 0.113 0.000 2.377 6 Q HA 0.726 5.067 4.340 0.002 0.000 0.271 6 Q C -1.038 175.028 176.000 0.110 0.000 1.077 6 Q CA -1.133 54.753 55.803 0.138 0.000 0.820 6 Q CB 2.473 31.305 28.738 0.157 0.000 1.347 6 Q HN 0.965 nan 8.270 nan 0.000 0.444 7 S N 0.293 116.065 115.700 0.119 0.000 2.546 7 S HA 0.667 5.138 4.470 0.002 0.000 0.272 7 S C -2.873 171.764 174.600 0.061 0.000 1.140 7 S CA -1.357 56.886 58.200 0.071 0.000 0.920 7 S CB 1.939 65.169 63.200 0.050 0.000 1.083 7 S HN 0.338 nan 8.310 nan 0.000 0.476 8 P HA 0.423 nan 4.420 nan 0.000 0.276 8 P C 0.173 177.473 177.300 -0.000 0.000 1.252 8 P CA -0.659 62.448 63.100 0.011 0.000 0.802 8 P CB 0.781 32.481 31.700 -0.001 0.000 1.035 9 R N -0.480 120.000 120.500 -0.032 0.000 2.193 9 R HA 0.127 4.468 4.340 0.002 0.000 0.213 9 R C 0.875 177.085 176.300 -0.149 0.000 1.055 9 R CA 0.697 56.747 56.100 -0.083 0.000 0.995 9 R CB -0.355 29.883 30.300 -0.103 0.000 0.893 9 R HN 0.506 nan 8.270 nan 0.000 0.459 10 S N 0.286 115.913 115.700 -0.123 0.000 2.546 10 S HA 0.515 4.986 4.470 0.002 0.000 0.272 10 S C -1.724 172.887 174.600 0.019 0.000 1.140 10 S CA -0.780 57.367 58.200 -0.088 0.000 0.920 10 S CB 1.579 64.650 63.200 -0.214 0.000 1.083 10 S HN 0.048 nan 8.310 nan 0.000 0.476 11 K N 3.087 123.542 120.400 0.093 0.000 2.553 11 K HA 0.637 4.958 4.320 0.002 0.000 0.250 11 K C -2.073 174.545 176.600 0.031 0.000 0.953 11 K CA -0.516 55.797 56.287 0.042 0.000 0.800 11 K CB 1.707 34.214 32.500 0.011 0.000 1.243 11 K HN 0.426 nan 8.250 nan 0.000 0.435 12 V N 3.306 123.185 119.914 -0.058 0.000 2.370 12 V HA 0.881 5.002 4.120 0.002 0.000 0.283 12 V C -0.302 175.778 176.094 -0.024 0.000 1.023 12 V CA -0.482 61.758 62.300 -0.100 0.000 0.857 12 V CB 1.010 32.723 31.823 -0.183 0.000 0.985 12 V HN 0.913 nan 8.190 nan 0.000 0.443 13 A N 4.185 127.004 122.820 -0.000 0.000 2.423 13 A HA 0.895 5.216 4.320 0.002 0.000 0.304 13 A C -0.769 176.840 177.584 0.041 0.000 1.104 13 A CA -0.650 51.398 52.037 0.018 0.000 0.757 13 A CB 2.064 21.067 19.000 0.006 0.000 1.313 13 A HN 0.733 nan 8.150 nan 0.000 0.423 14 V N 0.743 120.684 119.914 0.045 0.000 2.837 14 V HA 0.591 4.712 4.120 0.002 0.000 0.310 14 V C 0.717 176.834 176.094 0.039 0.000 1.059 14 V CA 0.240 62.574 62.300 0.057 0.000 1.004 14 V CB 1.784 33.643 31.823 0.060 0.000 1.045 14 V HN 1.237 nan 8.190 nan 0.000 0.465 15 T N 2.146 116.727 114.554 0.045 0.000 2.853 15 T HA 0.474 4.825 4.350 0.002 0.000 0.298 15 T C 1.021 175.730 174.700 0.015 0.000 0.978 15 T CA 0.356 62.474 62.100 0.030 0.000 1.152 15 T CB 0.559 69.450 68.868 0.039 0.000 0.914 15 T HN 2.145 nan 8.240 nan 0.000 0.539 16 G N 2.157 110.957 108.800 -0.001 0.000 2.176 16 G HA2 -0.063 3.898 3.960 0.002 0.000 0.232 16 G HA3 -0.063 3.898 3.960 0.002 0.000 0.232 16 G C 0.391 175.283 174.900 -0.013 0.000 0.986 16 G CA -0.211 44.884 45.100 -0.009 0.000 0.643 16 G HN 1.290 nan 8.290 nan 0.000 0.522 17 G N -0.271 108.523 108.800 -0.010 0.000 2.476 17 G HA2 0.532 4.493 3.960 0.002 0.000 0.286 17 G HA3 0.532 4.493 3.960 0.002 0.000 0.286 17 G C -0.115 174.766 174.900 -0.031 0.000 1.177 17 G CA -0.041 45.051 45.100 -0.013 0.000 0.870 17 G HN 0.418 nan 8.290 nan 0.000 0.528 18 K N 0.725 121.105 120.400 -0.033 0.000 2.276 18 K HA 0.414 4.735 4.320 0.002 0.000 0.285 18 K C -0.837 175.729 176.600 -0.058 0.000 1.062 18 K CA -0.362 55.895 56.287 -0.049 0.000 0.918 18 K CB 0.824 33.298 32.500 -0.043 0.000 1.055 18 K HN 0.151 nan 8.250 nan 0.000 0.477 19 V N 3.868 123.732 119.914 -0.084 0.000 2.448 19 V HA 0.281 4.402 4.120 0.002 0.000 0.295 19 V C -0.496 175.513 176.094 -0.140 0.000 1.025 19 V CA -0.739 61.499 62.300 -0.103 0.000 0.859 19 V CB 1.860 33.612 31.823 -0.118 0.000 0.988 19 V HN 0.807 nan 8.190 nan 0.000 0.431 20 T N 6.583 121.060 114.554 -0.128 0.000 2.815 20 T HA 0.611 4.962 4.350 0.002 0.000 0.289 20 T C -0.437 174.170 174.700 -0.156 0.000 1.000 20 T CA -0.322 61.689 62.100 -0.149 0.000 0.958 20 T CB 0.788 69.598 68.868 -0.098 0.000 0.944 20 T HN 0.346 nan 8.240 nan 0.000 0.442 21 L N 2.514 123.585 121.223 -0.252 0.000 2.295 21 L HA 0.600 4.941 4.340 0.002 0.000 0.285 21 L C 0.337 177.189 176.870 -0.030 0.000 1.035 21 L CA -0.735 53.982 54.840 -0.206 0.000 0.806 21 L CB 1.593 43.368 42.059 -0.473 0.000 1.214 21 L HN 0.543 nan 8.230 nan 0.000 0.426 22 S N 1.203 116.991 115.700 0.146 0.000 2.549 22 S HA 0.508 4.979 4.470 0.002 0.000 0.297 22 S C -0.859 173.962 174.600 0.368 0.000 1.115 22 S CA -0.526 57.814 58.200 0.234 0.000 1.059 22 S CB 1.934 65.210 63.200 0.127 0.000 1.046 22 S HN 0.692 nan 8.310 nan 0.000 0.506 23 c N 3.770 122.577 118.600 0.345 0.000 2.498 23 c HA 0.652 5.223 4.570 0.002 0.000 0.316 23 c C -1.026 173.201 174.090 0.228 0.000 1.209 23 c CA -0.426 56.027 56.329 0.207 0.000 1.518 23 c CB 0.707 43.217 42.510 -0.000 0.000 2.147 23 c HN 1.026 nan 8.230 nan 0.000 0.483 24 H N 5.161 124.271 119.070 0.066 0.000 2.771 24 H HA 0.498 5.055 4.556 0.002 0.000 0.361 24 H C -1.659 173.682 175.328 0.022 0.000 1.108 24 H CA -0.098 55.979 56.048 0.049 0.000 1.201 24 H CB 2.087 31.875 29.762 0.042 0.000 1.681 24 H HN 0.814 nan 8.280 nan 0.000 0.534 25 Q N 3.632 123.093 119.800 -0.566 0.000 2.284 25 Q HA 0.153 4.494 4.340 0.002 0.000 0.269 25 Q C -1.246 174.459 176.000 -0.492 0.000 1.026 25 Q CA -0.615 54.941 55.803 -0.412 0.000 0.831 25 Q CB 1.835 30.464 28.738 -0.181 0.000 1.322 25 Q HN 0.828 nan 8.270 nan 0.000 0.419 26 T N 0.635 114.959 114.554 -0.383 0.000 3.275 26 T HA 0.321 4.672 4.350 0.002 0.000 0.265 26 T C 0.005 174.554 174.700 -0.253 0.000 0.978 26 T CA -0.478 61.462 62.100 -0.267 0.000 0.923 26 T CB -0.236 68.534 68.868 -0.163 0.000 1.126 26 T HN 0.454 nan 8.240 nan 0.000 0.538 27 N N 2.279 120.762 118.700 -0.363 0.000 2.353 27 N HA 0.071 4.812 4.740 0.002 0.000 0.185 27 N C 0.639 175.901 175.510 -0.413 0.000 1.098 27 N CA 0.002 52.725 53.050 -0.545 0.000 0.872 27 N CB -0.222 37.577 38.487 -1.148 0.000 0.970 27 N HN 0.502 nan 8.380 nan 0.000 0.467 28 N N 0.998 119.569 118.700 -0.216 0.000 2.754 28 N HA -0.218 4.523 4.740 0.002 0.000 0.248 28 N C -1.296 174.269 175.510 0.091 0.000 1.093 28 N CA 0.571 53.588 53.050 -0.055 0.000 0.699 28 N CB -2.111 36.365 38.487 -0.018 0.000 1.016 28 N HN 0.538 nan 8.380 nan 0.000 0.552 29 H N -0.704 118.358 119.070 -0.014 0.000 2.473 29 H HA 0.182 4.739 4.556 0.001 0.000 0.327 29 H C 0.315 175.628 175.328 -0.024 0.000 1.105 29 H CA -0.983 55.082 56.048 0.029 0.000 1.280 29 H CB 1.093 30.887 29.762 0.053 0.000 1.450 29 H HN 0.108 nan 8.280 nan 0.000 0.492 30 D N 1.858 122.305 120.400 0.079 0.000 2.327 30 D HA -0.034 4.607 4.640 0.002 0.000 0.205 30 D C -0.383 175.698 176.300 -0.365 0.000 0.989 30 D CA 0.804 54.694 54.000 -0.182 0.000 0.873 30 D CB 0.421 41.048 40.800 -0.288 0.000 0.955 30 D HN 0.430 nan 8.370 nan 0.000 0.515 31 Y N 0.341 120.602 120.300 -0.066 0.000 2.326 31 Y HA 0.468 5.019 4.550 0.001 0.000 0.337 31 Y C 0.542 176.214 175.900 -0.380 0.000 1.023 31 Y CA -0.353 57.609 58.100 -0.229 0.000 1.143 31 Y CB 1.062 39.443 38.460 -0.132 0.000 1.183 31 Y HN -0.385 nan 8.280 nan 0.000 0.485 32 M N 3.640 122.902 119.600 -0.564 0.000 2.518 32 M HA 0.521 5.002 4.480 0.002 0.000 0.300 32 M C -1.696 174.220 176.300 -0.641 0.000 1.175 32 M CA -0.802 54.188 55.300 -0.517 0.000 0.890 32 M CB 2.625 34.962 32.600 -0.438 0.000 1.710 32 M HN 0.540 nan 8.290 nan 0.000 0.453 33 Y N -0.678 119.653 120.300 0.051 0.000 2.553 33 Y HA 0.556 5.106 4.550 0.001 0.000 0.347 33 Y C -1.436 174.457 175.900 -0.011 0.000 1.019 33 Y CA -0.833 57.319 58.100 0.086 0.000 1.032 33 Y CB 1.582 39.974 38.460 -0.114 0.000 1.284 33 Y HN 0.637 nan 8.280 nan 0.000 0.466 34 W N 1.850 123.279 121.300 0.215 0.000 2.683 34 W HA 0.635 5.296 4.660 0.002 0.000 0.329 34 W C -1.541 174.928 176.519 -0.085 0.000 1.037 34 W CA -0.618 56.789 57.345 0.103 0.000 1.232 34 W CB 1.360 30.839 29.460 0.030 0.000 1.390 34 W HN 0.387 nan 8.180 nan 0.000 0.465 35 Y N 2.105 122.742 120.300 0.562 0.000 2.524 35 Y HA 0.608 5.159 4.550 0.001 0.000 0.344 35 Y C 0.268 176.391 175.900 0.372 0.000 1.012 35 Y CA -1.484 56.860 58.100 0.407 0.000 1.068 35 Y CB 1.894 40.593 38.460 0.398 0.000 1.249 35 Y HN 0.325 nan 8.280 nan 0.000 0.468 36 R N 1.170 121.866 120.500 0.326 0.000 2.711 36 R HA 0.617 4.958 4.340 0.002 0.000 0.284 36 R C -1.470 174.879 176.300 0.082 0.000 0.968 36 R CA -1.075 55.028 56.100 0.003 0.000 0.924 36 R CB 2.130 32.240 30.300 -0.317 0.000 1.162 36 R HN 0.712 nan 8.270 nan 0.000 0.465 37 Q N 1.609 121.419 119.800 0.018 0.000 2.340 37 Q HA 0.245 4.586 4.340 0.002 0.000 0.268 37 Q C -1.459 174.539 176.000 -0.005 0.000 1.031 37 Q CA -0.778 55.066 55.803 0.069 0.000 0.804 37 Q CB 2.022 30.883 28.738 0.205 0.000 1.286 37 Q HN 0.617 nan 8.270 nan 0.000 0.448 38 D N 3.035 123.450 120.400 0.025 0.000 2.440 38 D HA 0.177 4.818 4.640 0.002 0.000 0.239 38 D C -0.575 175.761 176.300 0.059 0.000 1.084 38 D CA 0.007 54.025 54.000 0.030 0.000 0.843 38 D CB 1.764 42.589 40.800 0.042 0.000 1.097 38 D HN 0.739 nan 8.370 nan 0.000 0.531 39 T N 1.481 116.059 114.554 0.041 0.000 3.795 39 T HA -0.153 4.198 4.350 0.002 0.000 0.370 39 T C 1.071 175.791 174.700 0.034 0.000 0.761 39 T CA 0.867 62.998 62.100 0.052 0.000 1.923 39 T CB -1.393 67.526 68.868 0.084 0.000 1.795 39 T HN 0.934 nan 8.240 nan 0.000 0.762 40 G N 0.324 109.098 108.800 -0.042 0.000 2.179 40 G HA2 -0.292 3.669 3.960 0.002 0.000 0.257 40 G HA3 -0.292 3.669 3.960 0.002 0.000 0.257 40 G C -0.149 174.500 174.900 -0.419 0.000 1.010 40 G CA 0.632 45.620 45.100 -0.186 0.000 0.736 40 G HN 0.953 nan 8.290 nan 0.000 0.513 41 H N -0.793 118.267 119.070 -0.018 0.000 2.961 41 H HA 0.568 5.125 4.556 0.002 0.000 0.371 41 H C 0.621 175.935 175.328 -0.022 0.000 1.190 41 H CA 0.264 56.295 56.048 -0.029 0.000 1.138 41 H CB 1.605 31.354 29.762 -0.020 0.000 1.816 41 H HN 1.473 nan 8.280 nan 0.000 0.551 42 G N 0.670 109.535 108.800 0.109 0.000 2.731 42 G HA2 -0.091 3.870 3.960 0.002 0.000 0.686 42 G HA3 -0.091 3.870 3.960 0.002 0.000 0.686 42 G C -1.537 173.372 174.900 0.015 0.000 1.395 42 G CA -0.553 44.579 45.100 0.053 0.000 0.870 42 G HN 0.467 nan 8.290 nan 0.000 0.591 43 L N 1.285 122.519 121.223 0.018 0.000 2.595 43 L HA 0.564 4.905 4.340 0.002 0.000 0.259 43 L C 0.183 177.170 176.870 0.196 0.000 1.033 43 L CA -0.439 54.418 54.840 0.030 0.000 0.901 43 L CB 1.192 43.128 42.059 -0.206 0.000 1.151 43 L HN 0.712 nan 8.230 nan 0.000 0.453 44 R N 2.902 123.574 120.500 0.287 0.000 2.393 44 R HA 0.577 4.918 4.340 0.002 0.000 0.310 44 R C -0.905 175.594 176.300 0.331 0.000 0.968 44 R CA -1.131 55.135 56.100 0.276 0.000 0.867 44 R CB 2.118 32.512 30.300 0.155 0.000 1.124 44 R HN 0.373 nan 8.270 nan 0.000 0.450 45 L N 4.365 125.732 121.223 0.239 0.000 2.361 45 L HA 0.165 4.506 4.340 0.002 0.000 0.278 45 L C 0.457 177.338 176.870 0.018 0.000 1.113 45 L CA 0.648 55.493 54.840 0.008 0.000 0.849 45 L CB 0.465 42.528 42.059 0.007 0.000 1.155 45 L HN 0.717 nan 8.230 nan 0.000 0.452 46 I N 3.722 124.279 120.570 -0.021 0.000 2.522 46 I HA 0.097 4.268 4.170 0.002 0.000 0.240 46 I C 0.390 176.367 176.117 -0.233 0.000 1.078 46 I CA 0.181 61.394 61.300 -0.145 0.000 1.422 46 I CB -0.048 37.791 38.000 -0.269 0.000 1.188 46 I HN 0.535 nan 8.210 nan 0.000 0.442 47 H N -1.324 117.866 119.070 0.200 0.000 2.980 47 H HA 0.442 4.999 4.556 0.001 0.000 0.367 47 H C -1.546 174.071 175.328 0.481 0.000 1.206 47 H CA -0.585 55.635 56.048 0.287 0.000 1.126 47 H CB 2.257 32.159 29.762 0.234 0.000 1.838 47 H HN 0.013 nan 8.280 nan 0.000 0.552 48 Y N -1.300 119.242 120.300 0.402 0.000 2.715 48 Y HA 0.683 5.234 4.550 0.001 0.000 0.331 48 Y C -0.865 174.994 175.900 -0.068 0.000 1.197 48 Y CA -1.129 57.063 58.100 0.153 0.000 1.079 48 Y CB 1.558 40.035 38.460 0.029 0.000 1.298 48 Y HN 0.465 nan 8.280 nan 0.000 0.477 49 S N -0.049 115.446 115.700 -0.341 0.000 2.543 49 S HA 0.385 4.856 4.470 0.002 0.000 0.271 49 S C -1.113 173.280 174.600 -0.345 0.000 1.148 49 S CA -0.535 57.343 58.200 -0.536 0.000 0.914 49 S CB 0.377 63.007 63.200 -0.949 0.000 1.096 49 S HN 0.923 nan 8.310 nan 0.000 0.471 50 Y N 3.123 123.262 120.300 -0.269 0.000 2.444 50 Y HA 0.759 5.310 4.550 0.001 0.000 0.249 50 Y C 0.178 175.788 175.900 -0.484 0.000 1.134 50 Y CA -0.369 57.468 58.100 -0.439 0.000 1.261 50 Y CB 0.141 38.505 38.460 -0.160 0.000 1.143 50 Y HN 0.417 nan 8.280 nan 0.000 0.523 51 V N 0.462 120.035 119.914 -0.568 0.000 3.204 51 V HA 0.790 4.911 4.120 0.002 0.000 0.298 51 V C -0.702 175.184 176.094 -0.347 0.000 1.328 51 V CA -1.100 60.975 62.300 -0.375 0.000 1.035 51 V CB 1.559 33.236 31.823 -0.243 0.000 1.095 51 V HN 0.446 nan 8.190 nan 0.000 0.442 52 A N 2.703 125.391 122.820 -0.221 0.000 2.555 52 A HA 0.411 4.731 4.320 0.002 0.000 0.233 52 A C 0.792 178.284 177.584 -0.155 0.000 1.060 52 A CA 1.145 53.087 52.037 -0.159 0.000 0.759 52 A CB -0.319 18.623 19.000 -0.097 0.000 0.995 52 A HN 1.462 nan 8.150 nan 0.000 0.506 53 D N -0.731 119.600 120.400 -0.115 0.000 3.046 53 D HA -0.134 4.507 4.640 0.002 0.000 0.210 53 D C -0.166 176.054 176.300 -0.133 0.000 1.124 53 D CA 1.865 55.807 54.000 -0.095 0.000 0.986 53 D CB -1.508 39.248 40.800 -0.073 0.000 1.118 53 D HN 0.485 nan 8.370 nan 0.000 0.416 54 S N -0.545 115.024 115.700 -0.217 0.000 2.538 54 S HA 0.669 5.140 4.470 0.002 0.000 0.288 54 S C 0.055 174.470 174.600 -0.309 0.000 1.108 54 S CA -0.479 57.552 58.200 -0.281 0.000 0.971 54 S CB 2.866 65.802 63.200 -0.440 0.000 1.041 54 S HN 0.251 nan 8.310 nan 0.000 0.483 55 T N 0.156 114.580 114.554 -0.217 0.000 2.893 55 T HA 0.729 5.080 4.350 0.002 0.000 0.291 55 T C -1.325 173.257 174.700 -0.196 0.000 1.028 55 T CA -0.893 61.101 62.100 -0.176 0.000 0.995 55 T CB 1.688 70.544 68.868 -0.020 0.000 1.051 55 T HN 0.350 nan 8.240 nan 0.000 0.470 56 E N 1.270 121.289 120.200 -0.302 0.000 2.277 56 E HA 0.413 4.764 4.350 0.002 0.000 0.266 56 E C -0.646 175.894 176.600 -0.100 0.000 0.901 56 E CA -0.922 55.275 56.400 -0.337 0.000 0.782 56 E CB 2.354 31.588 29.700 -0.778 0.000 1.228 56 E HN 0.615 nan 8.360 nan 0.000 0.424 57 K N 0.581 121.035 120.400 0.090 0.000 2.298 57 K HA 0.386 4.707 4.320 0.002 0.000 0.280 57 K C 0.607 177.327 176.600 0.201 0.000 1.032 57 K CA -0.203 56.201 56.287 0.196 0.000 0.958 57 K CB 0.987 33.579 32.500 0.153 0.000 0.978 57 K HN 0.571 nan 8.250 nan 0.000 0.472 58 G N 1.059 109.938 108.800 0.131 0.000 2.714 58 G HA2 -0.029 3.932 3.960 0.002 0.000 0.197 58 G HA3 -0.029 3.932 3.960 0.002 0.000 0.197 58 G C 0.203 175.172 174.900 0.115 0.000 1.449 58 G CA -0.250 44.982 45.100 0.220 0.000 1.065 58 G HN 0.581 nan 8.290 nan 0.000 0.575 59 D N -0.274 120.182 120.400 0.094 0.000 2.194 59 D HA -0.030 4.611 4.640 0.002 0.000 0.204 59 D C 1.245 177.584 176.300 0.064 0.000 0.964 59 D CA 0.992 55.041 54.000 0.081 0.000 0.846 59 D CB 0.209 41.061 40.800 0.087 0.000 0.962 59 D HN 0.370 nan 8.370 nan 0.000 0.490 60 I N -2.229 118.367 120.570 0.044 0.000 2.925 60 I HA 0.275 4.446 4.170 0.002 0.000 0.296 60 I C -2.351 173.798 176.117 0.054 0.000 1.413 60 I CA -1.579 59.762 61.300 0.068 0.000 0.932 60 I CB 1.889 39.954 38.000 0.108 0.000 1.873 60 I HN -0.339 nan 8.210 nan 0.000 0.619 61 P HA 0.035 nan 4.420 nan 0.000 0.227 61 P C -0.059 177.360 177.300 0.199 0.000 1.161 61 P CA 0.477 63.518 63.100 -0.098 0.000 0.788 61 P CB 0.057 31.666 31.700 -0.152 0.000 0.822 62 D N 0.991 121.489 120.400 0.163 0.000 2.520 62 D HA 0.340 4.981 4.640 0.002 0.000 0.243 62 D C 1.360 177.674 176.300 0.023 0.000 1.160 62 D CA 1.864 55.927 54.000 0.105 0.000 0.877 62 D CB -0.316 40.528 40.800 0.072 0.000 1.150 62 D HN 0.263 nan 8.370 nan 0.000 0.494 66 K N 1.439 121.905 120.400 0.109 0.000 2.385 66 K HA 0.959 5.280 4.320 0.002 0.000 0.248 66 K C -1.100 175.320 176.600 -0.300 0.000 0.955 66 K CA -1.151 55.059 56.287 -0.128 0.000 0.816 66 K CB 2.849 35.291 32.500 -0.097 0.000 1.250 66 K HN 0.705 nan 8.250 nan 0.000 0.434 67 A N 0.769 123.300 122.820 -0.481 0.000 2.380 67 A HA 0.667 4.988 4.320 0.002 0.000 0.315 67 A C -1.038 176.458 177.584 -0.146 0.000 1.101 67 A CA -0.599 51.220 52.037 -0.364 0.000 0.771 67 A CB 1.830 20.628 19.000 -0.336 0.000 1.287 67 A HN 0.457 nan 8.150 nan 0.000 0.436 68 S N -0.279 115.388 115.700 -0.056 0.000 2.614 68 S HA 0.601 5.072 4.470 0.002 0.000 0.288 68 S C -0.816 173.935 174.600 0.252 0.000 1.137 68 S CA -0.548 57.686 58.200 0.057 0.000 0.992 68 S CB 0.982 64.179 63.200 -0.006 0.000 1.026 68 S HN 0.732 nan 8.310 nan 0.000 0.486 69 R N 5.441 126.071 120.500 0.216 0.000 2.505 69 R HA 0.452 4.793 4.340 0.002 0.000 0.284 69 R C -1.946 174.389 176.300 0.057 0.000 1.324 69 R CA -1.959 54.253 56.100 0.187 0.000 1.432 69 R CB 0.783 31.082 30.300 -0.002 0.000 1.107 69 R HN 0.392 nan 8.270 nan 0.000 0.587 70 P HA -0.033 nan 4.420 nan 0.000 0.225 70 P C -0.615 176.695 177.300 0.016 0.000 1.156 70 P CA 0.721 63.839 63.100 0.031 0.000 0.787 70 P CB 0.448 32.172 31.700 0.040 0.000 0.802 71 S N -2.786 112.928 115.700 0.023 0.000 2.672 71 S HA 0.198 4.669 4.470 0.002 0.000 0.271 71 S C 0.887 175.480 174.600 -0.012 0.000 1.171 71 S CA -0.782 57.421 58.200 0.005 0.000 0.817 71 S CB 1.261 64.476 63.200 0.026 0.000 1.150 71 S HN -0.118 nan 8.310 nan 0.000 0.478 72 Q N 0.500 120.284 119.800 -0.028 0.000 2.170 72 Q HA -0.144 4.197 4.340 0.002 0.000 0.203 72 Q C 1.532 177.508 176.000 -0.039 0.000 0.976 72 Q CA 1.980 57.751 55.803 -0.052 0.000 0.858 72 Q CB -0.115 28.595 28.738 -0.047 0.000 0.907 72 Q HN 0.793 nan 8.270 nan 0.000 0.433 73 E N -0.384 119.813 120.200 -0.005 0.000 2.230 73 E HA -0.020 4.331 4.350 0.002 0.000 0.192 73 E C -0.117 176.525 176.600 0.071 0.000 0.987 73 E CA 0.376 56.763 56.400 -0.021 0.000 0.841 73 E CB -0.138 29.564 29.700 0.004 0.000 0.783 73 E HN 0.306 nan 8.360 nan 0.000 0.481 74 N N 0.058 118.842 118.700 0.140 0.000 2.362 74 N HA 0.379 5.120 4.740 0.002 0.000 0.298 74 N C -1.788 173.888 175.510 0.277 0.000 1.048 74 N CA -0.567 52.610 53.050 0.211 0.000 0.858 74 N CB 1.243 39.842 38.487 0.187 0.000 1.218 74 N HN -0.063 nan 8.380 nan 0.000 0.488 75 F N 1.637 121.657 119.950 0.117 0.000 2.745 75 F HA 0.395 4.923 4.527 0.002 0.000 0.343 75 F C -1.009 175.016 175.800 0.376 0.000 1.196 75 F CA -0.806 57.293 58.000 0.166 0.000 1.021 75 F CB 0.806 39.859 39.000 0.088 0.000 1.297 75 F HN 0.285 nan 8.300 nan 0.000 0.486 76 S N 5.566 121.307 115.700 0.068 0.000 2.541 76 S HA 0.683 5.154 4.470 0.002 0.000 0.283 76 S C -1.077 173.295 174.600 -0.380 0.000 1.196 76 S CA -0.550 57.621 58.200 -0.049 0.000 1.062 76 S CB 1.803 64.977 63.200 -0.044 0.000 1.009 76 S HN 0.587 nan 8.310 nan 0.000 0.502 77 L N 3.478 124.338 121.223 -0.605 0.000 2.313 77 L HA 0.626 4.966 4.340 0.002 0.000 0.283 77 L C -1.396 175.182 176.870 -0.487 0.000 1.013 77 L CA -0.274 54.060 54.840 -0.843 0.000 0.816 77 L CB 0.723 41.781 42.059 -1.669 0.000 1.236 77 L HN 0.606 nan 8.230 nan 0.000 0.419 78 I N 6.132 126.518 120.570 -0.306 0.000 2.389 78 I HA 0.343 4.514 4.170 0.002 0.000 0.288 78 I C -0.781 175.254 176.117 -0.137 0.000 0.999 78 I CA -0.471 60.711 61.300 -0.197 0.000 1.129 78 I CB 1.372 39.285 38.000 -0.146 0.000 1.288 78 I HN 0.377 nan 8.210 nan 0.000 0.444 79 L N 6.103 127.236 121.223 -0.150 0.000 2.264 79 L HA 0.430 4.771 4.340 0.002 0.000 0.287 79 L C 1.026 177.824 176.870 -0.120 0.000 1.039 79 L CA -0.565 54.184 54.840 -0.150 0.000 0.829 79 L CB 0.998 42.953 42.059 -0.174 0.000 1.211 79 L HN 0.634 nan 8.230 nan 0.000 0.427 80 E N 3.462 123.598 120.200 -0.106 0.000 2.028 80 E HA 0.020 4.371 4.350 0.002 0.000 0.190 80 E C 0.302 176.861 176.600 -0.069 0.000 0.984 80 E CA 1.216 57.570 56.400 -0.077 0.000 0.800 80 E CB 0.229 29.890 29.700 -0.064 0.000 0.758 80 E HN 0.538 nan 8.360 nan 0.000 0.448 81 L N 1.153 122.329 121.223 -0.080 0.000 2.366 81 L HA 0.419 4.760 4.340 0.002 0.000 0.266 81 L C -0.326 176.497 176.870 -0.078 0.000 1.010 81 L CA -0.819 53.983 54.840 -0.064 0.000 0.879 81 L CB 1.637 43.666 42.059 -0.051 0.000 1.228 81 L HN -0.131 nan 8.230 nan 0.000 0.439 82 A N 2.500 125.282 122.820 -0.063 0.000 2.477 82 A HA 0.551 4.872 4.320 0.002 0.000 0.246 82 A C 0.469 178.035 177.584 -0.031 0.000 1.078 82 A CA 0.024 52.027 52.037 -0.057 0.000 0.770 82 A CB 0.317 19.296 19.000 -0.034 0.000 1.011 82 A HN 0.718 nan 8.150 nan 0.000 0.494 83 S N 1.669 117.352 115.700 -0.028 0.000 2.634 83 S HA 0.563 5.034 4.470 0.002 0.000 0.296 83 S C 0.599 175.218 174.600 0.032 0.000 1.104 83 S CA -0.777 57.422 58.200 -0.001 0.000 0.920 83 S CB 0.970 64.159 63.200 -0.018 0.000 1.111 83 S HN 0.523 nan 8.310 nan 0.000 0.493 84 L N 1.551 122.802 121.223 0.047 0.000 2.261 84 L HA -0.100 4.241 4.340 0.002 0.000 0.216 84 L C 2.699 179.613 176.870 0.074 0.000 1.114 84 L CA 1.443 56.324 54.840 0.068 0.000 0.777 84 L CB -0.748 41.353 42.059 0.070 0.000 0.910 84 L HN 0.941 nan 8.230 nan 0.000 0.440 85 S N -1.275 114.463 115.700 0.063 0.000 2.481 85 S HA -0.145 4.326 4.470 0.002 0.000 0.231 85 S C 1.637 176.307 174.600 0.117 0.000 0.996 85 S CA 0.438 58.684 58.200 0.077 0.000 0.942 85 S CB -0.145 63.090 63.200 0.060 0.000 0.768 85 S HN 0.536 nan 8.310 nan 0.000 0.520 86 Q N 1.026 120.904 119.800 0.129 0.000 2.319 86 Q HA 0.173 4.514 4.340 0.002 0.000 0.202 86 Q C -0.393 175.779 176.000 0.287 0.000 0.896 86 Q CA -0.013 55.936 55.803 0.244 0.000 0.942 86 Q CB 0.260 29.094 28.738 0.160 0.000 1.083 86 Q HN 0.380 nan 8.270 nan 0.000 0.510 87 T N 1.924 116.584 114.554 0.177 0.000 2.761 87 T HA 0.356 4.707 4.350 0.002 0.000 0.287 87 T C -0.192 174.569 174.700 0.102 0.000 0.931 87 T CA 0.137 62.328 62.100 0.152 0.000 1.164 87 T CB 0.390 69.324 68.868 0.110 0.000 0.876 87 T HN 0.318 nan 8.240 nan 0.000 0.534 88 A N 3.309 126.172 122.820 0.073 0.000 2.483 88 A HA 0.642 4.963 4.320 0.002 0.000 0.294 88 A C -1.292 176.185 177.584 -0.179 0.000 1.077 88 A CA -0.809 51.154 52.037 -0.124 0.000 0.633 88 A CB 0.820 19.622 19.000 -0.331 0.000 1.318 88 A HN 0.516 nan 8.150 nan 0.000 0.455 89 V N 0.922 120.683 119.914 -0.255 0.000 2.370 89 V HA 0.467 4.587 4.120 0.002 0.000 0.279 89 V C -1.240 174.642 176.094 -0.354 0.000 1.029 89 V CA -0.107 62.042 62.300 -0.252 0.000 0.870 89 V CB 0.463 32.166 31.823 -0.200 0.000 0.984 89 V HN 0.629 nan 8.190 nan 0.000 0.451 90 Y N 4.454 124.679 120.300 -0.126 0.000 2.331 90 Y HA 0.615 5.166 4.550 0.001 0.000 0.338 90 Y C -0.241 175.693 175.900 0.056 0.000 0.992 90 Y CA -0.532 57.621 58.100 0.087 0.000 1.121 90 Y CB 1.336 39.867 38.460 0.118 0.000 1.184 90 Y HN 0.508 nan 8.280 nan 0.000 0.469 91 F N 2.787 123.067 119.950 0.551 0.000 2.469 91 F HA 0.532 5.060 4.527 0.001 0.000 0.332 91 F C 0.124 176.109 175.800 0.308 0.000 1.103 91 F CA -1.042 57.223 58.000 0.442 0.000 0.979 91 F CB 1.105 40.380 39.000 0.459 0.000 1.137 91 F HN 0.530 nan 8.300 nan 0.000 0.463 92 c N 1.832 120.429 118.600 -0.005 0.000 2.391 92 c HA 0.993 5.564 4.570 0.002 0.000 0.339 92 c C -0.162 173.836 174.090 -0.153 0.000 1.205 92 c CA -0.493 55.504 56.329 -0.554 0.000 1.937 92 c CB 0.275 41.941 42.510 -1.408 0.000 2.341 92 c HN 1.042 nan 8.230 nan 0.000 0.516 93 A N 2.460 125.193 122.820 -0.145 0.000 2.485 93 A HA 0.998 5.319 4.320 0.002 0.000 0.292 93 A C -0.293 177.365 177.584 0.123 0.000 1.147 93 A CA 0.036 51.957 52.037 -0.194 0.000 0.750 93 A CB 1.542 20.091 19.000 -0.752 0.000 1.331 93 A HN 2.263 nan 8.150 nan 0.000 0.419 94 S N -0.326 115.479 115.700 0.175 0.000 2.564 94 S HA 0.873 5.344 4.470 0.002 0.000 0.274 94 S C -0.600 174.227 174.600 0.379 0.000 1.124 94 S CA 0.238 58.637 58.200 0.332 0.000 0.869 94 S CB 1.484 64.865 63.200 0.301 0.000 1.105 94 S HN 2.346 nan 8.310 nan 0.000 0.472 95 S N 0.526 116.380 115.700 0.256 0.000 2.596 95 S HA 0.691 5.162 4.470 0.002 0.000 0.270 95 S C -1.049 173.303 174.600 -0.413 0.000 1.155 95 S CA -0.702 57.395 58.200 -0.172 0.000 0.827 95 S CB 1.173 64.332 63.200 -0.069 0.000 1.130 95 S HN 0.918 nan 8.310 nan 0.000 0.467 96 D N 0.708 120.711 120.400 -0.663 0.000 2.453 96 D HA 0.165 4.806 4.640 0.002 0.000 0.282 96 D C 1.806 178.074 176.300 -0.054 0.000 1.222 96 D CA -0.520 53.391 54.000 -0.148 0.000 1.079 96 D CB -0.406 40.338 40.800 -0.093 0.000 1.128 96 D HN 0.804 nan 8.370 nan 0.000 0.568 97 W N -0.429 120.874 121.300 0.005 0.000 2.392 97 W HA -0.038 4.622 4.660 0.001 0.000 0.279 97 W C 0.112 176.457 176.519 -0.290 0.000 1.225 97 W CA 0.017 57.287 57.345 -0.124 0.000 1.233 97 W CB -1.290 28.182 29.460 0.019 0.000 1.122 97 W HN -0.085 nan 8.180 nan 0.000 0.561 98 V N 3.919 123.176 119.914 -1.096 0.000 1.956 98 V HA -0.083 4.038 4.120 0.002 0.000 0.248 98 V C 1.626 177.169 176.094 -0.919 0.000 1.615 98 V CA 1.031 62.618 62.300 -1.189 0.000 1.558 98 V CB -1.352 29.669 31.823 -1.336 0.000 1.529 98 V HN 0.251 nan 8.190 nan 0.000 0.505 99 S N 0.732 116.052 115.700 -0.633 0.000 2.720 99 S HA 0.043 4.514 4.470 0.002 0.000 0.222 99 S C 0.500 174.903 174.600 -0.329 0.000 0.958 99 S CA -0.301 57.641 58.200 -0.431 0.000 0.943 99 S CB -0.725 62.247 63.200 -0.379 0.000 0.779 99 S HN 0.737 nan 8.310 nan 0.000 0.526 106 Q N 2.770 122.289 119.800 -0.467 0.000 2.293 106 Q HA 0.375 4.716 4.340 0.002 0.000 0.261 106 Q C -1.220 174.525 176.000 -0.425 0.000 0.960 106 Q CA -0.788 54.743 55.803 -0.453 0.000 0.882 106 Q CB 1.801 30.204 28.738 -0.560 0.000 1.275 106 Q HN 0.397 nan 8.270 nan 0.000 0.445 107 Y N 1.613 121.864 120.300 -0.081 0.000 2.341 107 Y HA 0.326 4.877 4.550 0.002 0.000 0.340 107 Y C -0.388 175.492 175.900 -0.034 0.000 0.997 107 Y CA -0.562 57.562 58.100 0.039 0.000 1.149 107 Y CB 0.540 39.047 38.460 0.079 0.000 1.171 107 Y HN 0.492 nan 8.280 nan 0.000 0.494 108 F N 1.341 121.358 119.950 0.111 0.000 2.379 108 F HA 0.564 5.091 4.527 0.001 0.000 0.332 108 F C 1.099 176.986 175.800 0.144 0.000 1.096 108 F CA -0.726 57.332 58.000 0.096 0.000 1.105 108 F CB 0.958 39.938 39.000 -0.034 0.000 1.189 108 F HN 0.577 nan 8.300 nan 0.000 0.515 109 G N 1.708 110.705 108.800 0.328 0.000 2.616 109 G HA2 0.305 4.265 3.960 0.002 0.000 0.268 109 G HA3 0.305 4.265 3.960 0.002 0.000 0.268 109 G C -1.851 173.263 174.900 0.357 0.000 1.213 109 G CA -1.063 44.191 45.100 0.257 0.000 0.926 109 G HN 0.470 nan 8.290 nan 0.000 0.523 110 P HA 0.114 nan 4.420 nan 0.000 0.226 110 P C 0.850 178.238 177.300 0.147 0.000 1.153 110 P CA 1.293 64.512 63.100 0.199 0.000 0.777 110 P CB 0.130 31.892 31.700 0.102 0.000 0.794 111 G N -1.169 107.630 108.800 -0.001 0.000 2.650 111 G HA2 -0.045 3.916 3.960 0.002 0.000 0.686 111 G HA3 -0.045 3.916 3.960 0.002 0.000 0.686 111 G C -1.025 173.731 174.900 -0.239 0.000 1.205 111 G CA -0.793 44.014 45.100 -0.488 0.000 0.781 111 G HN 0.088 nan 8.290 nan 0.000 0.648 112 T N 1.330 115.760 114.554 -0.207 0.000 2.815 112 T HA 0.542 4.893 4.350 0.002 0.000 0.289 112 T C 0.450 175.098 174.700 -0.087 0.000 1.000 112 T CA -0.585 61.474 62.100 -0.068 0.000 0.958 112 T CB 1.318 70.229 68.868 0.073 0.000 0.944 112 T HN 0.711 nan 8.240 nan 0.000 0.442 113 R N 3.490 123.886 120.500 -0.174 0.000 2.216 113 R HA 0.517 4.858 4.340 0.002 0.000 0.332 113 R C -0.998 175.255 176.300 -0.078 0.000 1.056 113 R CA -0.574 55.380 56.100 -0.243 0.000 0.901 113 R CB 0.147 30.118 30.300 -0.548 0.000 1.039 113 R HN 0.415 nan 8.270 nan 0.000 0.456 114 L N 3.863 125.139 121.223 0.089 0.000 2.346 114 L HA 0.552 4.892 4.340 0.002 0.000 0.276 114 L C -0.929 176.070 176.870 0.215 0.000 1.006 114 L CA 0.104 55.063 54.840 0.198 0.000 0.817 114 L CB 2.397 44.590 42.059 0.222 0.000 1.272 114 L HN 0.663 nan 8.230 nan 0.000 0.421 115 T N 4.250 118.919 114.554 0.191 0.000 2.693 115 T HA 0.856 5.207 4.350 0.002 0.000 0.278 115 T C -1.316 173.410 174.700 0.044 0.000 0.994 115 T CA -0.691 61.470 62.100 0.101 0.000 1.033 115 T CB 1.448 70.333 68.868 0.027 0.000 1.342 115 T HN 0.559 nan 8.240 nan 0.000 0.538 116 L N 0.229 121.515 121.223 0.105 0.000 2.940 116 L HA 0.238 4.579 4.340 0.002 0.000 0.247 116 L C 0.534 177.495 176.870 0.152 0.000 0.970 116 L CA -0.787 54.156 54.840 0.172 0.000 1.003 116 L CB 1.762 43.966 42.059 0.241 0.000 1.552 116 L HN 0.549 nan 8.230 nan 0.000 0.432 117 E N 0.410 120.713 120.200 0.170 0.000 2.106 117 E HA -0.086 4.265 4.350 0.002 0.000 0.192 117 E C -0.295 176.372 176.600 0.112 0.000 0.984 117 E CA 1.326 57.801 56.400 0.125 0.000 0.806 117 E CB 0.313 30.087 29.700 0.125 0.000 0.750 117 E HN 0.524 nan 8.360 nan 0.000 0.458 118 D N -0.997 119.491 120.400 0.146 0.000 2.788 118 D HA 0.179 4.820 4.640 0.002 0.000 0.247 118 D C 0.374 176.776 176.300 0.169 0.000 1.236 118 D CA -0.282 53.785 54.000 0.112 0.000 0.898 118 D CB 1.326 42.160 40.800 0.057 0.000 1.401 118 D HN -0.178 nan 8.370 nan 0.000 0.549 119 L N 2.924 124.246 121.223 0.165 0.000 2.552 119 L HA 0.139 4.480 4.340 0.002 0.000 0.227 119 L C 2.099 179.196 176.870 0.378 0.000 1.146 119 L CA 0.291 55.289 54.840 0.264 0.000 0.858 119 L CB -0.045 42.171 42.059 0.262 0.000 0.969 119 L HN 0.327 nan 8.230 nan 0.000 0.451 120 R N -0.003 120.607 120.500 0.183 0.000 2.237 120 R HA -0.061 4.280 4.340 0.002 0.000 0.219 120 R C 1.491 177.935 176.300 0.239 0.000 1.080 120 R CA 0.569 56.735 56.100 0.110 0.000 0.995 120 R CB -0.159 30.066 30.300 -0.125 0.000 0.875 120 R HN 0.426 nan 8.270 nan 0.000 0.462 121 N N 0.330 119.163 118.700 0.222 0.000 2.494 121 N HA -0.032 4.709 4.740 0.002 0.000 0.182 121 N C 0.039 175.817 175.510 0.446 0.000 1.076 121 N CA 0.402 53.572 53.050 0.199 0.000 0.908 121 N CB 0.307 38.855 38.487 0.101 0.000 0.967 121 N HN -0.060 nan 8.380 nan 0.000 0.449 122 V N 1.411 121.623 119.914 0.496 0.000 2.485 122 V HA 0.107 4.228 4.120 0.002 0.000 0.287 122 V C 0.677 176.972 176.094 0.334 0.000 1.022 122 V CA 0.289 62.871 62.300 0.469 0.000 1.067 122 V CB 0.752 32.779 31.823 0.340 0.000 0.967 122 V HN 0.084 nan 8.190 nan 0.000 0.479 123 T N 6.972 121.710 114.554 0.307 0.000 2.993 123 T HA 0.558 4.909 4.350 0.002 0.000 0.312 123 T C -2.988 171.516 174.700 -0.327 0.000 1.115 123 T CA -1.685 60.448 62.100 0.055 0.000 1.027 123 T CB 2.386 71.324 68.868 0.116 0.000 1.116 123 T HN 0.406 nan 8.240 nan 0.000 0.464 124 P HA 0.395 nan 4.420 nan 0.000 0.276 124 P C -2.689 174.369 177.300 -0.403 0.000 1.252 124 P CA -1.587 60.906 63.100 -1.013 0.000 0.802 124 P CB -0.172 31.178 31.700 -0.585 0.000 1.035 125 P HA 0.150 nan 4.420 nan 0.000 0.277 125 P C -0.771 176.529 177.300 0.001 0.000 1.240 125 P CA -0.094 63.018 63.100 0.020 0.000 0.798 125 P CB 0.571 32.218 31.700 -0.088 0.000 0.979 126 K N 1.657 122.106 120.400 0.082 0.000 2.234 126 K HA 0.372 4.693 4.320 0.002 0.000 0.277 126 K C -0.525 176.120 176.600 0.075 0.000 1.038 126 K CA -0.768 55.553 56.287 0.057 0.000 0.888 126 K CB 1.186 33.728 32.500 0.069 0.000 1.091 126 K HN 0.243 nan 8.250 nan 0.000 0.467 127 V N 2.403 122.338 119.914 0.034 0.000 2.398 127 V HA 0.282 4.403 4.120 0.002 0.000 0.286 127 V C 0.015 176.131 176.094 0.036 0.000 1.026 127 V CA -0.548 61.771 62.300 0.032 0.000 0.868 127 V CB 1.575 33.385 31.823 -0.022 0.000 0.982 127 V HN 0.660 nan 8.190 nan 0.000 0.443 128 S N 4.853 120.600 115.700 0.077 0.000 2.500 128 S HA 0.686 5.157 4.470 0.002 0.000 0.301 128 S C -0.891 173.756 174.600 0.079 0.000 1.092 128 S CA -0.478 57.743 58.200 0.035 0.000 1.030 128 S CB 1.751 64.972 63.200 0.035 0.000 1.031 128 S HN 0.558 nan 8.310 nan 0.000 0.483 129 L N 3.679 124.899 121.223 -0.005 0.000 2.294 129 L HA 0.605 4.946 4.340 0.002 0.000 0.283 129 L C -1.690 175.187 176.870 0.011 0.000 1.015 129 L CA -0.404 54.497 54.840 0.102 0.000 0.831 129 L CB -0.129 42.009 42.059 0.132 0.000 1.217 129 L HN 0.509 nan 8.230 nan 0.000 0.420 130 F N 3.423 123.431 119.950 0.097 0.000 2.411 130 F HA 0.378 4.906 4.527 0.001 0.000 0.355 130 F C 0.902 176.703 175.800 0.002 0.000 1.117 130 F CA -0.344 57.689 58.000 0.056 0.000 1.139 130 F CB 0.713 39.738 39.000 0.041 0.000 1.120 130 F HN 0.488 nan 8.300 nan 0.000 0.493 131 E N 4.536 124.800 120.200 0.106 0.000 2.366 131 E HA 0.202 4.553 4.350 0.002 0.000 0.266 131 E C -2.082 174.428 176.600 -0.150 0.000 1.051 131 E CA -1.777 54.596 56.400 -0.044 0.000 0.884 131 E CB 0.264 30.036 29.700 0.120 0.000 1.006 131 E HN 0.299 nan 8.360 nan 0.000 0.417 132 P HA -0.070 nan 4.420 nan 0.000 0.268 132 P C -0.686 176.503 177.300 -0.186 0.000 1.208 132 P CA 0.050 62.890 63.100 -0.433 0.000 0.777 132 P CB 0.570 31.752 31.700 -0.864 0.000 0.875 133 S N 0.933 116.558 115.700 -0.124 0.000 2.523 133 S HA 0.103 4.574 4.470 0.002 0.000 0.275 133 S C 1.094 175.686 174.600 -0.013 0.000 1.281 133 S CA -0.496 57.681 58.200 -0.038 0.000 1.050 133 S CB 0.073 63.255 63.200 -0.031 0.000 0.937 133 S HN 0.245 nan 8.310 nan 0.000 0.492 134 K N 3.434 123.862 120.400 0.047 0.000 2.209 134 K HA -0.075 4.246 4.320 0.002 0.000 0.204 134 K C 2.125 178.763 176.600 0.063 0.000 1.048 134 K CA 1.243 57.583 56.287 0.089 0.000 0.940 134 K CB -0.234 32.333 32.500 0.113 0.000 0.729 134 K HN 0.706 nan 8.250 nan 0.000 0.451 135 A N 1.539 124.381 122.820 0.036 0.000 1.930 135 A HA -0.194 4.127 4.320 0.002 0.000 0.217 135 A C 2.060 179.651 177.584 0.012 0.000 1.175 135 A CA 1.321 53.373 52.037 0.025 0.000 0.627 135 A CB -0.272 18.737 19.000 0.016 0.000 0.815 135 A HN 0.342 nan 8.150 nan 0.000 0.443 136 E N -0.069 120.126 120.200 -0.008 0.000 2.072 136 E HA -0.134 4.217 4.350 0.002 0.000 0.190 136 E C 1.840 178.427 176.600 -0.021 0.000 0.982 136 E CA 1.145 57.528 56.400 -0.029 0.000 0.803 136 E CB -0.177 29.485 29.700 -0.064 0.000 0.755 136 E HN 0.671 nan 8.360 nan 0.000 0.453 137 I N 0.960 121.525 120.570 -0.009 0.000 2.315 137 I HA -0.211 3.960 4.170 0.002 0.000 0.248 137 I C 2.537 178.692 176.117 0.064 0.000 1.117 137 I CA 1.017 62.328 61.300 0.017 0.000 1.404 137 I CB -0.226 37.811 38.000 0.062 0.000 1.071 137 I HN 0.123 nan 8.210 nan 0.000 0.419 138 A N 0.773 123.636 122.820 0.072 0.000 1.930 138 A HA -0.101 4.220 4.320 0.002 0.000 0.215 138 A C 2.053 179.665 177.584 0.047 0.000 1.176 138 A CA 1.375 53.456 52.037 0.074 0.000 0.632 138 A CB -0.372 18.670 19.000 0.069 0.000 0.819 138 A HN 0.364 nan 8.150 nan 0.000 0.445 139 N N -0.613 118.105 118.700 0.029 0.000 2.368 139 N HA 0.021 4.762 4.740 0.002 0.000 0.176 139 N C 1.111 176.627 175.510 0.011 0.000 1.021 139 N CA 0.993 54.053 53.050 0.018 0.000 0.888 139 N CB 0.033 38.526 38.487 0.010 0.000 0.995 139 N HN 0.497 nan 8.380 nan 0.000 0.437 140 K N 0.163 120.566 120.400 0.004 0.000 2.438 140 K HA 0.159 4.480 4.320 0.002 0.000 0.206 140 K C -0.424 176.173 176.600 -0.004 0.000 1.081 140 K CA -0.009 56.275 56.287 -0.005 0.000 1.053 140 K CB 0.864 33.352 32.500 -0.021 0.000 0.908 140 K HN -0.203 nan 8.250 nan 0.000 0.556 141 Q N 0.645 120.451 119.800 0.009 0.000 2.475 141 Q HA -0.195 4.146 4.340 0.002 0.000 0.280 141 Q C -1.195 174.801 176.000 -0.007 0.000 1.234 141 Q CA 1.201 57.014 55.803 0.016 0.000 0.873 141 Q CB -1.384 27.371 28.738 0.027 0.000 1.256 141 Q HN 0.198 nan 8.270 nan 0.000 0.475 142 K N -1.066 119.313 120.400 -0.034 0.000 2.512 142 K HA 0.883 5.204 4.320 0.002 0.000 0.263 142 K C -1.261 175.266 176.600 -0.122 0.000 0.966 142 K CA -0.506 55.740 56.287 -0.067 0.000 0.851 142 K CB 2.132 34.590 32.500 -0.070 0.000 1.395 142 K HN 0.043 nan 8.250 nan 0.000 0.440 143 A N 1.240 123.952 122.820 -0.180 0.000 2.411 143 A HA 0.440 4.761 4.320 0.002 0.000 0.285 143 A C -1.034 176.333 177.584 -0.361 0.000 1.129 143 A CA -0.603 51.236 52.037 -0.330 0.000 0.736 143 A CB 1.114 19.821 19.000 -0.488 0.000 1.186 143 A HN 0.488 nan 8.150 nan 0.000 0.445 144 T N 3.582 117.940 114.554 -0.326 0.000 2.738 144 T HA 0.490 4.841 4.350 0.002 0.000 0.298 144 T C -0.233 174.274 174.700 -0.322 0.000 0.962 144 T CA 0.029 61.956 62.100 -0.289 0.000 0.972 144 T CB 0.034 68.791 68.868 -0.185 0.000 0.928 144 T HN 0.387 nan 8.240 nan 0.000 0.474 145 L N 3.941 124.943 121.223 -0.369 0.000 2.289 145 L HA 0.520 4.861 4.340 0.002 0.000 0.285 145 L C -0.113 176.760 176.870 0.005 0.000 1.049 145 L CA -0.484 54.210 54.840 -0.243 0.000 0.804 145 L CB 1.344 43.206 42.059 -0.328 0.000 1.195 145 L HN 0.350 nan 8.230 nan 0.000 0.428 146 V N 2.413 122.438 119.914 0.186 0.000 2.378 146 V HA 0.285 4.406 4.120 0.002 0.000 0.288 146 V C -0.244 176.105 176.094 0.425 0.000 1.016 146 V CA -0.669 61.799 62.300 0.281 0.000 0.840 146 V CB 1.641 33.527 31.823 0.104 0.000 0.994 146 V HN 0.899 nan 8.190 nan 0.000 0.431 147 c N 6.767 125.640 118.600 0.456 0.000 2.463 147 c HA 0.782 5.353 4.570 0.002 0.000 0.380 147 c C -0.276 173.937 174.090 0.206 0.000 1.264 147 c CA -0.349 56.110 56.329 0.217 0.000 2.161 147 c CB 0.366 42.773 42.510 -0.172 0.000 2.515 147 c HN 0.810 nan 8.230 nan 0.000 0.565 148 L N 6.081 127.437 121.223 0.221 0.000 2.518 148 L HA 0.648 4.989 4.340 0.002 0.000 0.262 148 L C -0.079 176.916 176.870 0.208 0.000 0.982 148 L CA 0.026 54.999 54.840 0.222 0.000 0.873 148 L CB 1.039 43.250 42.059 0.253 0.000 1.198 148 L HN 0.854 nan 8.230 nan 0.000 0.427 149 A N 5.536 128.479 122.820 0.205 0.000 2.301 149 A HA 0.898 5.218 4.320 0.002 0.000 0.298 149 A C -0.162 177.680 177.584 0.430 0.000 1.185 149 A CA -0.408 51.773 52.037 0.240 0.000 0.830 149 A CB 0.479 19.544 19.000 0.108 0.000 1.112 149 A HN 0.764 nan 8.150 nan 0.000 0.508 150 R N 0.673 121.405 120.500 0.387 0.000 2.836 150 R HA 0.627 4.968 4.340 0.002 0.000 0.269 150 R C 0.561 177.039 176.300 0.296 0.000 1.010 150 R CA -0.318 55.972 56.100 0.317 0.000 0.930 150 R CB 1.810 32.224 30.300 0.191 0.000 1.218 150 R HN 1.584 nan 8.270 nan 0.000 0.473 151 G N 1.133 110.020 108.800 0.144 0.000 2.198 151 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 151 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 151 G C -0.240 174.773 174.900 0.189 0.000 1.025 151 G CA 0.923 46.092 45.100 0.115 0.000 0.769 151 G HN 0.472 nan 8.290 nan 0.000 0.507 152 F N -1.735 118.337 119.950 0.203 0.000 2.470 152 F HA 0.897 5.425 4.527 0.002 0.000 0.329 152 F C -0.475 175.654 175.800 0.549 0.000 1.072 152 F CA -2.791 55.347 58.000 0.230 0.000 0.989 152 F CB 1.450 40.538 39.000 0.147 0.000 1.193 152 F HN 0.095 nan 8.300 nan 0.000 0.481 153 F N 4.000 124.272 119.950 0.535 0.000 2.623 153 F HA 0.530 5.058 4.527 0.002 0.000 0.323 153 F C -2.766 173.341 175.800 0.511 0.000 1.158 153 F CA -2.182 56.121 58.000 0.505 0.000 1.030 153 F CB 1.958 41.188 39.000 0.384 0.000 1.280 153 F HN 0.369 nan 8.300 nan 0.000 0.474 154 P HA 0.174 nan 4.420 nan 0.000 0.318 154 P C -0.658 176.598 177.300 -0.074 0.000 1.309 154 P CA 0.117 62.933 63.100 -0.473 0.000 0.736 154 P CB 0.676 31.991 31.700 -0.641 0.000 1.440 155 D N -2.323 117.869 120.400 -0.346 0.000 2.889 155 D HA 0.008 4.649 4.640 0.002 0.000 0.243 155 D C -0.206 176.156 176.300 0.103 0.000 1.270 155 D CA -0.167 53.741 54.000 -0.153 0.000 0.838 155 D CB -1.582 38.754 40.800 -0.774 0.000 1.040 155 D HN 0.412 nan 8.370 nan 0.000 0.480 156 H N 0.557 119.543 119.070 -0.140 0.000 2.745 156 H HA 0.319 4.876 4.556 0.002 0.000 0.235 156 H C -0.003 175.284 175.328 -0.068 0.000 1.815 156 H CA -0.702 55.258 56.048 -0.148 0.000 1.321 156 H CB 0.449 30.082 29.762 -0.215 0.000 1.716 156 H HN 0.136 nan 8.280 nan 0.000 0.546 157 V N -0.209 119.739 119.914 0.057 0.000 2.823 157 V HA 0.511 4.632 4.120 0.002 0.000 0.312 157 V C -0.455 175.648 176.094 0.016 0.000 1.072 157 V CA -1.107 61.189 62.300 -0.008 0.000 0.937 157 V CB 2.825 34.503 31.823 -0.241 0.000 1.013 157 V HN 0.436 nan 8.190 nan 0.000 0.430 158 E N 3.093 123.306 120.200 0.021 0.000 2.218 158 E HA 0.586 4.937 4.350 0.002 0.000 0.263 158 E C -1.274 175.326 176.600 0.000 0.000 0.879 158 E CA -0.474 55.945 56.400 0.032 0.000 0.762 158 E CB 2.683 32.436 29.700 0.088 0.000 1.166 158 E HN 0.806 nan 8.360 nan 0.000 0.415 159 L N 2.831 124.050 121.223 -0.006 0.000 2.309 159 L HA 0.569 4.910 4.340 0.002 0.000 0.282 159 L C -0.726 176.129 176.870 -0.026 0.000 1.036 159 L CA -0.141 54.672 54.840 -0.044 0.000 0.806 159 L CB 0.913 42.937 42.059 -0.058 0.000 1.220 159 L HN 0.662 nan 8.230 nan 0.000 0.429 160 S N 1.982 117.648 115.700 -0.056 0.000 2.595 160 S HA 0.617 5.088 4.470 0.002 0.000 0.281 160 S C -1.538 172.975 174.600 -0.144 0.000 1.117 160 S CA -0.825 57.341 58.200 -0.056 0.000 0.873 160 S CB 1.162 64.369 63.200 0.011 0.000 1.108 160 S HN 0.568 nan 8.310 nan 0.000 0.477 161 W N 0.396 121.596 121.300 -0.168 0.000 2.606 161 W HA 0.690 5.351 4.660 0.001 0.000 0.332 161 W C -1.545 174.784 176.519 -0.316 0.000 1.052 161 W CA -0.251 57.042 57.345 -0.086 0.000 1.223 161 W CB 1.511 30.928 29.460 -0.071 0.000 1.383 161 W HN 0.686 nan 8.180 nan 0.000 0.524 162 W N 3.074 124.469 121.300 0.159 0.000 2.554 162 W HA 0.599 5.260 4.660 0.002 0.000 0.324 162 W C -1.275 175.217 176.519 -0.045 0.000 1.018 162 W CA -0.905 56.443 57.345 0.005 0.000 1.243 162 W CB 1.129 30.540 29.460 -0.081 0.000 1.345 162 W HN -0.171 nan 8.180 nan 0.000 0.441 163 V N 4.834 124.813 119.914 0.108 0.000 2.409 163 V HA 0.251 4.372 4.120 0.002 0.000 0.291 163 V C 0.007 176.099 176.094 -0.004 0.000 1.020 163 V CA -1.059 61.235 62.300 -0.010 0.000 0.848 163 V CB 1.389 33.242 31.823 0.050 0.000 0.990 163 V HN 0.701 nan 8.190 nan 0.000 0.430 164 N N 4.045 122.695 118.700 -0.083 0.000 2.725 164 N HA -0.214 4.526 4.740 0.002 0.000 0.249 164 N C 1.130 176.694 175.510 0.091 0.000 1.103 164 N CA 1.559 54.621 53.050 0.019 0.000 0.707 164 N CB -1.225 37.283 38.487 0.035 0.000 1.043 164 N HN 1.536 nan 8.380 nan 0.000 0.553 165 G N -1.589 107.276 108.800 0.108 0.000 2.159 165 G HA2 -0.346 3.615 3.960 0.002 0.000 0.256 165 G HA3 -0.346 3.615 3.960 0.002 0.000 0.256 165 G C -0.087 175.009 174.900 0.327 0.000 0.977 165 G CA 0.811 46.018 45.100 0.179 0.000 0.652 165 G HN 0.541 nan 8.290 nan 0.000 0.531 166 K N 0.368 120.939 120.400 0.286 0.000 2.324 166 K HA 0.459 4.780 4.320 0.002 0.000 0.253 166 K C -0.224 176.361 176.600 -0.026 0.000 0.932 166 K CA -0.753 55.656 56.287 0.203 0.000 0.799 166 K CB 2.147 34.695 32.500 0.080 0.000 1.154 166 K HN 0.240 nan 8.250 nan 0.000 0.425 167 E N 2.655 122.559 120.200 -0.493 0.000 2.324 167 E HA 0.099 4.450 4.350 0.002 0.000 0.271 167 E C -0.625 175.602 176.600 -0.622 0.000 1.028 167 E CA -0.516 55.245 56.400 -1.065 0.000 0.890 167 E CB 0.748 29.517 29.700 -1.552 0.000 1.004 167 E HN 0.371 nan 8.360 nan 0.000 0.431 168 V N 2.772 122.362 119.914 -0.541 0.000 2.667 168 V HA 0.360 4.481 4.120 0.002 0.000 0.308 168 V C 0.259 176.056 176.094 -0.496 0.000 1.048 168 V CA -0.485 61.586 62.300 -0.382 0.000 0.928 168 V CB 1.707 33.420 31.823 -0.183 0.000 1.004 168 V HN 0.801 nan 8.190 nan 0.000 0.444 169 H N 1.214 120.224 119.070 -0.100 0.000 2.927 169 H HA 0.273 4.830 4.556 0.002 0.000 0.255 169 H C 1.315 176.599 175.328 -0.074 0.000 0.974 169 H CA 0.738 56.743 56.048 -0.072 0.000 1.199 169 H CB 0.989 30.710 29.762 -0.068 0.000 1.447 169 H HN 0.713 nan 8.280 nan 0.000 0.467 170 S N 0.137 115.841 115.700 0.007 0.000 2.549 170 S HA 0.328 4.799 4.470 0.002 0.000 0.279 170 S C 1.295 175.832 174.600 -0.105 0.000 1.321 170 S CA 0.680 58.853 58.200 -0.046 0.000 1.054 170 S CB 0.293 63.455 63.200 -0.063 0.000 0.899 170 S HN 0.724 nan 8.310 nan 0.000 0.497 171 G N 2.601 111.338 108.800 -0.104 0.000 2.160 171 G HA2 -0.191 3.770 3.960 0.002 0.000 0.251 171 G HA3 -0.191 3.770 3.960 0.002 0.000 0.251 171 G C -0.075 174.712 174.900 -0.190 0.000 1.008 171 G CA 0.254 45.266 45.100 -0.148 0.000 0.724 171 G HN 1.038 nan 8.290 nan 0.000 0.514 172 V N -0.121 119.717 119.914 -0.127 0.000 2.513 172 V HA 0.814 4.935 4.120 0.002 0.000 0.299 172 V C 0.268 176.357 176.094 -0.008 0.000 1.035 172 V CA 0.036 62.273 62.300 -0.105 0.000 0.889 172 V CB 2.084 33.900 31.823 -0.011 0.000 0.988 172 V HN 0.540 nan 8.190 nan 0.000 0.440 173 S N 2.699 118.418 115.700 0.032 0.000 2.620 173 S HA 0.463 4.934 4.470 0.002 0.000 0.244 173 S C -0.361 174.316 174.600 0.129 0.000 1.192 173 S CA -0.399 57.839 58.200 0.063 0.000 1.148 173 S CB 0.708 63.923 63.200 0.026 0.000 1.106 173 S HN 0.826 nan 8.310 nan 0.000 0.474 174 T N 3.371 118.011 114.554 0.144 0.000 2.875 174 T HA 0.347 4.698 4.350 0.002 0.000 0.284 174 T C -0.545 174.224 174.700 0.115 0.000 0.995 174 T CA -0.702 61.493 62.100 0.157 0.000 1.060 174 T CB 0.730 69.689 68.868 0.151 0.000 0.967 174 T HN 0.473 nan 8.240 nan 0.000 0.476 175 D N 3.720 124.198 120.400 0.131 0.000 2.487 175 D HA 0.072 4.713 4.640 0.002 0.000 0.243 175 D C -1.279 175.042 176.300 0.034 0.000 1.154 175 D CA -1.366 52.696 54.000 0.103 0.000 0.876 175 D CB 0.969 41.861 40.800 0.154 0.000 1.161 175 D HN 0.254 nan 8.370 nan 0.000 0.478 176 P HA -0.095 nan 4.420 nan 0.000 0.216 176 P C -0.169 177.096 177.300 -0.058 0.000 1.153 176 P CA 1.146 64.232 63.100 -0.022 0.000 0.848 176 P CB 0.423 32.108 31.700 -0.026 0.000 0.787 177 Q N -1.023 118.699 119.800 -0.129 0.000 2.365 177 Q HA 0.635 4.976 4.340 0.002 0.000 0.269 177 Q C -0.725 175.120 176.000 -0.258 0.000 1.061 177 Q CA -0.763 54.942 55.803 -0.163 0.000 0.816 177 Q CB 1.827 30.465 28.738 -0.167 0.000 1.325 177 Q HN -0.020 nan 8.270 nan 0.000 0.446 178 A N 1.681 124.453 122.820 -0.080 0.000 2.462 178 A HA 0.372 4.693 4.320 0.002 0.000 0.243 178 A C -1.166 176.450 177.584 0.053 0.000 1.076 178 A CA 0.022 52.105 52.037 0.077 0.000 0.773 178 A CB 0.066 19.232 19.000 0.277 0.000 1.010 178 A HN 0.620 nan 8.150 nan 0.000 0.493 179 Y N 1.069 121.528 120.300 0.265 0.000 2.326 179 Y HA 0.311 4.862 4.550 0.002 0.000 0.337 179 Y C 0.803 176.773 175.900 0.116 0.000 1.023 179 Y CA -0.136 58.070 58.100 0.176 0.000 1.143 179 Y CB 1.301 39.822 38.460 0.102 0.000 1.183 179 Y HN 0.631 nan 8.280 nan 0.000 0.485 180 K N 4.355 124.838 120.400 0.138 0.000 2.262 180 K HA 0.024 4.345 4.320 0.002 0.000 0.288 180 K C 0.717 177.236 176.600 -0.135 0.000 1.090 180 K CA -0.014 56.116 56.287 -0.261 0.000 0.918 180 K CB 0.446 32.747 32.500 -0.332 0.000 1.139 180 K HN 0.891 nan 8.250 nan 0.000 0.462 181 E N 1.707 121.820 120.200 -0.145 0.000 2.122 181 E HA -0.064 4.287 4.350 0.002 0.000 0.190 181 E C 0.471 177.012 176.600 -0.099 0.000 0.977 181 E CA 0.237 56.589 56.400 -0.081 0.000 0.820 181 E CB 0.210 29.884 29.700 -0.043 0.000 0.770 181 E HN 0.395 nan 8.360 nan 0.000 0.462 190 Y N 1.538 121.630 120.300 -0.347 0.000 2.549 190 Y HA 0.822 5.373 4.550 0.002 0.000 0.339 190 Y C 0.428 175.944 175.900 -0.639 0.000 1.053 190 Y CA -0.326 57.443 58.100 -0.553 0.000 1.105 190 Y CB 2.195 40.148 38.460 -0.845 0.000 1.258 190 Y HN 0.886 nan 8.280 nan 0.000 0.478 191 A N 2.228 125.056 122.820 0.013 0.000 2.422 191 A HA 0.770 5.091 4.320 0.002 0.000 0.302 191 A C -2.234 175.640 177.584 0.484 0.000 1.041 191 A CA -0.573 51.625 52.037 0.270 0.000 0.708 191 A CB 1.373 20.496 19.000 0.205 0.000 1.257 191 A HN 0.623 nan 8.150 nan 0.000 0.414 192 L N 2.013 123.568 121.223 0.552 0.000 2.408 192 L HA 0.813 5.154 4.340 0.002 0.000 0.268 192 L C -0.013 177.030 176.870 0.288 0.000 0.986 192 L CA 0.240 55.325 54.840 0.408 0.000 0.820 192 L CB 2.315 44.585 42.059 0.352 0.000 1.303 192 L HN 0.953 nan 8.230 nan 0.000 0.411 193 S N 2.108 117.961 115.700 0.255 0.000 2.634 193 S HA 0.951 5.422 4.470 0.002 0.000 0.296 193 S C -0.704 174.018 174.600 0.203 0.000 1.104 193 S CA -0.652 57.669 58.200 0.202 0.000 0.920 193 S CB 1.840 65.140 63.200 0.166 0.000 1.111 193 S HN 0.767 nan 8.310 nan 0.000 0.493 194 S N -0.340 115.504 115.700 0.240 0.000 2.570 194 S HA 0.623 5.094 4.470 0.002 0.000 0.270 194 S C -1.735 173.099 174.600 0.389 0.000 1.149 194 S CA -0.859 57.540 58.200 0.333 0.000 0.837 194 S CB 1.393 64.863 63.200 0.450 0.000 1.124 194 S HN 0.786 nan 8.310 nan 0.000 0.465 195 R N 1.289 121.943 120.500 0.257 0.000 2.562 195 R HA 0.645 4.986 4.340 0.002 0.000 0.298 195 R C -1.520 174.610 176.300 -0.284 0.000 0.961 195 R CA -0.822 55.301 56.100 0.038 0.000 0.881 195 R CB 1.768 32.050 30.300 -0.030 0.000 1.159 195 R HN 0.467 nan 8.270 nan 0.000 0.450 196 L N 2.836 123.649 121.223 -0.683 0.000 2.343 196 L HA 0.474 4.815 4.340 0.002 0.000 0.278 196 L C -0.943 175.599 176.870 -0.546 0.000 0.996 196 L CA -0.388 53.895 54.840 -0.929 0.000 0.831 196 L CB 1.371 42.362 42.059 -1.780 0.000 1.232 196 L HN 0.516 nan 8.230 nan 0.000 0.413 197 R N 4.552 124.829 120.500 -0.371 0.000 2.343 197 R HA 0.800 5.141 4.340 0.002 0.000 0.320 197 R C -1.153 175.015 176.300 -0.221 0.000 0.956 197 R CA -0.544 55.394 56.100 -0.271 0.000 0.836 197 R CB 1.288 31.469 30.300 -0.197 0.000 1.151 197 R HN 0.608 nan 8.270 nan 0.000 0.450 198 V N 0.898 120.704 119.914 -0.180 0.000 3.181 198 V HA 0.680 4.801 4.120 0.002 0.000 0.314 198 V C 0.069 176.142 176.094 -0.035 0.000 1.173 198 V CA -0.884 61.354 62.300 -0.103 0.000 1.052 198 V CB 1.607 33.448 31.823 0.030 0.000 1.123 198 V HN 0.875 nan 8.190 nan 0.000 0.454 199 S N 0.572 116.288 115.700 0.026 0.000 2.608 199 S HA 0.538 5.009 4.470 0.002 0.000 0.261 199 S C 1.311 175.974 174.600 0.105 0.000 1.314 199 S CA 0.119 58.355 58.200 0.060 0.000 0.992 199 S CB 0.999 64.247 63.200 0.081 0.000 0.935 199 S HN 1.845 nan 8.310 nan 0.000 0.564 200 A N 1.439 124.287 122.820 0.046 0.000 1.902 200 A HA 0.000 4.321 4.320 0.002 0.000 0.217 200 A C 2.252 179.814 177.584 -0.037 0.000 1.181 200 A CA 1.920 53.932 52.037 -0.042 0.000 0.623 200 A CB -1.852 17.138 19.000 -0.015 0.000 0.818 200 A HN 0.906 nan 8.150 nan 0.000 0.443 201 T N -1.067 113.559 114.554 0.119 0.000 2.821 201 T HA -0.094 4.257 4.350 0.002 0.000 0.267 201 T C 1.600 176.430 174.700 0.217 0.000 1.046 201 T CA 1.389 63.598 62.100 0.180 0.000 1.139 201 T CB -0.359 68.608 68.868 0.165 0.000 0.871 201 T HN 0.427 nan 8.240 nan 0.000 0.454 202 F N 0.623 120.651 119.950 0.131 0.000 2.146 202 F HA 0.017 4.545 4.527 0.002 0.000 0.298 202 F C 2.173 178.173 175.800 0.332 0.000 1.096 202 F CA 0.914 59.034 58.000 0.200 0.000 1.275 202 F CB -0.183 38.937 39.000 0.200 0.000 1.008 202 F HN 0.285 nan 8.300 nan 0.000 0.480 203 W N 0.018 121.450 121.300 0.221 0.000 2.467 203 W HA -0.179 4.481 4.660 0.001 0.000 0.275 203 W C 1.635 178.231 176.519 0.127 0.000 1.239 203 W CA 1.272 58.683 57.345 0.110 0.000 1.266 203 W CB -0.435 28.954 29.460 -0.117 0.000 1.112 203 W HN 0.069 nan 8.180 nan 0.000 0.576 204 H N 0.189 119.254 119.070 -0.007 0.000 2.529 204 H HA -0.009 4.548 4.556 0.002 0.000 0.277 204 H C 0.287 175.526 175.328 -0.148 0.000 0.999 204 H CA 0.751 56.718 56.048 -0.134 0.000 1.256 204 H CB -0.573 29.194 29.762 0.007 0.000 1.402 204 H HN 0.001 nan 8.280 nan 0.000 0.566 205 N N 2.127 120.821 118.700 -0.010 0.000 2.420 205 N HA -0.001 4.740 4.740 0.002 0.000 0.262 205 N C -1.892 173.559 175.510 -0.099 0.000 1.144 205 N CA -1.659 51.348 53.050 -0.071 0.000 0.952 205 N CB 1.228 39.636 38.487 -0.131 0.000 1.081 205 N HN -0.035 nan 8.380 nan 0.000 0.480 206 P HA -0.095 nan 4.420 nan 0.000 0.228 206 P C 1.007 178.327 177.300 0.033 0.000 1.151 206 P CA 0.702 63.783 63.100 -0.032 0.000 0.770 206 P CB 0.288 31.961 31.700 -0.045 0.000 0.786 207 R N 0.395 120.886 120.500 -0.015 0.000 2.092 207 R HA -0.030 4.311 4.340 0.002 0.000 0.231 207 R C 0.492 176.800 176.300 0.014 0.000 1.119 207 R CA 1.115 57.219 56.100 0.005 0.000 0.970 207 R CB -1.362 28.910 30.300 -0.046 0.000 0.864 207 R HN 0.058 nan 8.270 nan 0.000 0.440 208 N N 1.646 120.253 118.700 -0.156 0.000 2.475 208 N HA -0.062 4.679 4.740 0.002 0.000 0.267 208 N C -1.016 174.237 175.510 -0.430 0.000 1.169 208 N CA 0.269 53.073 53.050 -0.411 0.000 0.947 208 N CB 0.456 38.449 38.487 -0.823 0.000 1.061 208 N HN 0.433 nan 8.380 nan 0.000 0.466 209 H N 3.006 121.671 119.070 -0.674 0.000 2.551 209 H HA 0.285 4.842 4.556 0.002 0.000 0.321 209 H C -1.000 173.901 175.328 -0.712 0.000 1.028 209 H CA -0.674 54.849 56.048 -0.875 0.000 1.215 209 H CB 0.359 29.716 29.762 -0.675 0.000 1.414 209 H HN 0.295 nan 8.280 nan 0.000 0.480 210 F N 4.519 124.321 119.950 -0.246 0.000 2.436 210 F HA 0.429 4.957 4.527 0.002 0.000 0.340 210 F C 0.355 176.082 175.800 -0.122 0.000 1.113 210 F CA -0.792 57.183 58.000 -0.042 0.000 1.022 210 F CB 1.454 40.591 39.000 0.229 0.000 1.128 210 F HN 0.428 nan 8.300 nan 0.000 0.466 211 R N 2.867 123.442 120.500 0.126 0.000 2.522 211 R HA 0.632 4.973 4.340 0.002 0.000 0.283 211 R C -1.607 174.749 176.300 0.094 0.000 1.074 211 R CA -0.627 55.492 56.100 0.033 0.000 0.925 211 R CB 1.286 31.469 30.300 -0.195 0.000 1.205 211 R HN 0.952 nan 8.270 nan 0.000 0.436 212 c N 2.438 120.926 118.600 -0.188 0.000 2.341 212 c HA 0.610 5.181 4.570 0.002 0.000 0.338 212 c C -0.285 173.648 174.090 -0.261 0.000 1.257 212 c CA -0.650 55.340 56.329 -0.565 0.000 1.883 212 c CB 1.070 42.806 42.510 -1.290 0.000 2.334 212 c HN 0.916 nan 8.230 nan 0.000 0.524 213 Q N 2.481 122.190 119.800 -0.151 0.000 2.353 213 Q HA 0.695 5.036 4.340 0.002 0.000 0.268 213 Q C -1.685 174.267 176.000 -0.081 0.000 1.045 213 Q CA -0.497 55.265 55.803 -0.068 0.000 0.811 213 Q CB 2.123 30.883 28.738 0.036 0.000 1.305 213 Q HN 0.810 nan 8.270 nan 0.000 0.447 214 V N 4.234 124.093 119.914 -0.093 0.000 2.350 214 V HA 0.218 4.339 4.120 0.002 0.000 0.285 214 V C -0.468 175.579 176.094 -0.077 0.000 1.014 214 V CA -0.688 61.552 62.300 -0.099 0.000 0.831 214 V CB 1.382 33.116 31.823 -0.148 0.000 1.000 214 V HN 0.797 nan 8.190 nan 0.000 0.433 215 Q N 4.144 123.906 119.800 -0.064 0.000 2.307 215 Q HA 0.361 4.702 4.340 0.002 0.000 0.259 215 Q C -1.147 174.775 176.000 -0.131 0.000 0.998 215 Q CA -0.282 55.453 55.803 -0.113 0.000 0.923 215 Q CB 0.730 29.388 28.738 -0.133 0.000 1.196 215 Q HN 0.652 nan 8.270 nan 0.000 0.416 216 F N 5.389 125.173 119.950 -0.276 0.000 2.404 216 F HA 0.302 4.830 4.527 0.002 0.000 0.354 216 F C -0.749 174.900 175.800 -0.251 0.000 1.122 216 F CA -0.628 57.240 58.000 -0.220 0.000 1.080 216 F CB 0.727 39.629 39.000 -0.163 0.000 1.131 216 F HN 0.578 nan 8.300 nan 0.000 0.471 217 H N 5.908 124.622 119.070 -0.594 0.000 2.761 217 H HA 0.337 4.894 4.556 0.002 0.000 0.284 217 H C 0.374 175.206 175.328 -0.826 0.000 1.105 217 H CA 0.165 55.929 56.048 -0.473 0.000 1.352 217 H CB 1.018 30.660 29.762 -0.201 0.000 1.423 217 H HN 0.924 nan 8.280 nan 0.000 0.464 218 G N 3.104 111.621 108.800 -0.473 0.000 3.306 218 G HA2 0.348 4.309 3.960 0.002 0.000 0.202 218 G HA3 0.348 4.309 3.960 0.002 0.000 0.202 218 G C 0.000 174.823 174.900 -0.128 0.000 1.673 218 G CA -0.494 44.413 45.100 -0.322 0.000 0.776 218 G HN 0.390 nan 8.290 nan 0.000 0.740 219 L N 1.199 122.392 121.223 -0.049 0.000 2.399 219 L HA 0.488 4.829 4.340 0.002 0.000 0.265 219 L C 0.808 177.664 176.870 -0.023 0.000 1.089 219 L CA -0.740 54.083 54.840 -0.029 0.000 0.802 219 L CB 1.807 43.855 42.059 -0.019 0.000 1.180 219 L HN 0.566 nan 8.230 nan 0.000 0.454 220 S N -1.020 114.678 115.700 -0.004 0.000 2.707 220 S HA 0.168 4.639 4.470 0.002 0.000 0.276 220 S C 0.669 175.274 174.600 0.007 0.000 1.179 220 S CA -0.654 57.547 58.200 0.001 0.000 0.992 220 S CB 1.508 64.712 63.200 0.007 0.000 1.030 220 S HN 0.727 nan 8.310 nan 0.000 0.554 221 E N -0.003 120.202 120.200 0.008 0.000 2.204 221 E HA -0.169 4.182 4.350 0.002 0.000 0.194 221 E C 1.641 178.257 176.600 0.027 0.000 0.989 221 E CA 0.969 57.377 56.400 0.014 0.000 0.824 221 E CB -0.077 29.629 29.700 0.010 0.000 0.756 221 E HN 0.771 nan 8.360 nan 0.000 0.477 222 E N 1.111 121.326 120.200 0.024 0.000 2.268 222 E HA -0.094 4.257 4.350 0.002 0.000 0.195 222 E C -0.190 176.436 176.600 0.044 0.000 0.995 222 E CA 0.513 56.930 56.400 0.028 0.000 0.836 222 E CB 0.077 29.788 29.700 0.018 0.000 0.763 222 E HN 0.153 nan 8.360 nan 0.000 0.491 223 D N 1.413 121.845 120.400 0.054 0.000 2.389 223 D HA 0.024 4.665 4.640 0.002 0.000 0.247 223 D C -0.322 176.055 176.300 0.128 0.000 1.128 223 D CA 0.266 54.318 54.000 0.086 0.000 0.884 223 D CB 0.879 41.735 40.800 0.093 0.000 1.194 223 D HN 0.082 nan 8.370 nan 0.000 0.441 224 K N 1.762 122.244 120.400 0.137 0.000 2.298 224 K HA 0.257 4.578 4.320 0.002 0.000 0.280 224 K C -0.266 176.497 176.600 0.271 0.000 1.032 224 K CA -0.367 56.011 56.287 0.152 0.000 0.958 224 K CB 1.766 34.317 32.500 0.085 0.000 0.978 224 K HN 0.436 nan 8.250 nan 0.000 0.472 225 W N 5.483 126.795 121.300 0.020 0.000 3.211 225 W HA 0.233 4.894 4.660 0.002 0.000 0.335 225 W C -2.505 174.024 176.519 0.016 0.000 1.113 225 W CA -1.839 55.519 57.345 0.022 0.000 1.235 225 W CB 1.430 30.907 29.460 0.028 0.000 1.365 225 W HN 0.510 nan 8.180 nan 0.000 0.476 226 P HA 0.097 nan 4.420 nan 0.000 0.272 226 P C -0.144 177.080 177.300 -0.128 0.000 1.223 226 P CA 0.304 63.249 63.100 -0.258 0.000 0.784 226 P CB 1.174 32.657 31.700 -0.362 0.000 0.923 227 E N 0.051 120.235 120.200 -0.027 0.000 2.408 227 E HA 0.287 4.638 4.350 0.002 0.000 0.259 227 E C 1.265 177.885 176.600 0.034 0.000 1.110 227 E CA 0.698 57.123 56.400 0.042 0.000 0.929 227 E CB 0.232 29.948 29.700 0.028 0.000 0.971 227 E HN 0.815 nan 8.360 nan 0.000 0.438 228 G N 1.288 110.133 108.800 0.074 0.000 2.956 228 G HA2 -0.273 3.688 3.960 0.002 0.000 0.210 228 G HA3 -0.273 3.688 3.960 0.002 0.000 0.210 228 G C 0.506 175.475 174.900 0.116 0.000 1.316 228 G CA 0.259 45.398 45.100 0.066 0.000 0.819 228 G HN 0.598 nan 8.290 nan 0.000 0.544 229 S N 3.030 118.846 115.700 0.193 0.000 2.554 229 S HA 0.669 5.140 4.470 0.002 0.000 0.278 229 S C -2.497 172.361 174.600 0.429 0.000 1.242 229 S CA -0.917 57.473 58.200 0.316 0.000 1.051 229 S CB 1.362 64.810 63.200 0.412 0.000 0.986 229 S HN 0.280 nan 8.310 nan 0.000 0.502 230 P HA 0.158 nan 4.420 nan 0.000 0.271 230 P C -0.894 176.255 177.300 -0.252 0.000 1.216 230 P CA -0.300 62.820 63.100 0.033 0.000 0.771 230 P CB 0.293 31.985 31.700 -0.013 0.000 0.864 231 K N 5.309 125.428 120.400 -0.468 0.000 2.412 231 K HA 0.079 4.400 4.320 0.002 0.000 0.284 231 K C -1.751 174.471 176.600 -0.630 0.000 1.046 231 K CA -1.416 54.279 56.287 -0.986 0.000 0.999 231 K CB 0.033 32.227 32.500 -0.510 0.000 0.941 231 K HN 0.331 nan 8.250 nan 0.000 0.474 232 P HA -0.013 nan 4.420 nan 0.000 0.231 232 P C 0.110 177.364 177.300 -0.076 0.000 1.756 232 P CA -0.218 62.706 63.100 -0.293 0.000 0.990 232 P CB -0.378 31.185 31.700 -0.229 0.000 1.973 233 V N -0.833 119.021 119.914 -0.099 0.000 3.546 233 V HA 0.283 4.404 4.120 0.002 0.000 0.296 233 V C 0.655 176.774 176.094 0.043 0.000 1.082 233 V CA -0.278 62.000 62.300 -0.037 0.000 1.086 233 V CB -0.829 30.959 31.823 -0.059 0.000 1.174 233 V HN 0.134 nan 8.190 nan 0.000 0.464 234 T N 3.564 118.113 114.554 -0.007 0.000 2.817 234 T HA 0.416 4.767 4.350 0.002 0.000 0.295 234 T C -0.057 174.623 174.700 -0.033 0.000 0.958 234 T CA 0.127 62.200 62.100 -0.045 0.000 1.157 234 T CB -0.378 68.441 68.868 -0.082 0.000 0.898 234 T HN 0.972 nan 8.240 nan 0.000 0.536 235 Q N 2.532 122.324 119.800 -0.013 0.000 2.482 235 Q HA 0.479 4.820 4.340 0.002 0.000 0.286 235 Q C -1.580 174.393 176.000 -0.044 0.000 1.007 235 Q CA -1.294 54.494 55.803 -0.025 0.000 0.801 235 Q CB 1.483 30.216 28.738 -0.009 0.000 1.455 235 Q HN 0.293 nan 8.270 nan 0.000 0.398 236 N N 1.195 119.858 118.700 -0.062 0.000 2.400 236 N HA 0.558 5.299 4.740 0.002 0.000 0.288 236 N C -1.140 174.325 175.510 -0.074 0.000 1.024 236 N CA -0.268 52.737 53.050 -0.074 0.000 0.894 236 N CB 1.462 39.893 38.487 -0.093 0.000 1.173 236 N HN 0.535 nan 8.380 nan 0.000 0.487 237 I N 1.021 121.545 120.570 -0.077 0.000 2.447 237 I HA 0.273 4.444 4.170 0.002 0.000 0.287 237 I C -0.204 175.865 176.117 -0.079 0.000 1.023 237 I CA -0.329 60.927 61.300 -0.074 0.000 1.083 237 I CB 1.609 39.563 38.000 -0.076 0.000 1.245 237 I HN 0.218 nan 8.210 nan 0.000 0.434 238 S N 3.903 119.561 115.700 -0.070 0.000 2.566 238 S HA 0.894 5.365 4.470 0.002 0.000 0.298 238 S C -0.694 173.884 174.600 -0.036 0.000 1.083 238 S CA -0.702 57.454 58.200 -0.073 0.000 0.978 238 S CB 2.172 65.318 63.200 -0.090 0.000 1.073 238 S HN 0.688 nan 8.310 nan 0.000 0.491 239 A N 2.058 124.857 122.820 -0.035 0.000 2.393 239 A HA 0.768 5.089 4.320 0.002 0.000 0.306 239 A C -0.726 176.884 177.584 0.044 0.000 1.050 239 A CA -0.808 51.236 52.037 0.012 0.000 0.724 239 A CB 1.071 20.074 19.000 0.005 0.000 1.248 239 A HN 0.833 nan 8.150 nan 0.000 0.424 240 E N 0.967 121.231 120.200 0.106 0.000 2.392 240 E HA 0.859 5.210 4.350 0.002 0.000 0.269 240 E C -0.634 176.090 176.600 0.207 0.000 0.924 240 E CA -1.060 55.416 56.400 0.128 0.000 0.784 240 E CB 2.269 32.051 29.700 0.136 0.000 1.292 240 E HN 1.205 nan 8.360 nan 0.000 0.447 241 A N 1.018 123.957 122.820 0.199 0.000 2.606 241 A HA 0.591 4.912 4.320 0.002 0.000 0.293 241 A C -1.839 175.945 177.584 0.334 0.000 1.082 241 A CA -0.832 51.440 52.037 0.392 0.000 0.685 241 A CB 1.314 20.596 19.000 0.471 0.000 1.284 241 A HN 0.618 nan 8.150 nan 0.000 0.408 242 W N 0.268 121.766 121.300 0.330 0.000 2.762 242 W HA 0.561 5.222 4.660 0.002 0.000 0.355 242 W C 0.680 177.182 176.519 -0.028 0.000 1.124 242 W CA -0.443 57.028 57.345 0.210 0.000 1.141 242 W CB 1.876 31.364 29.460 0.048 0.000 1.432 242 W HN 1.153 nan 8.180 nan 0.000 0.586 243 G N 1.687 110.550 108.800 0.105 0.000 2.432 243 G HA2 0.375 4.336 3.960 0.002 0.000 0.239 243 G HA3 0.375 4.336 3.960 0.002 0.000 0.239 243 G C -0.533 174.129 174.900 -0.397 0.000 1.291 243 G CA -0.344 44.542 45.100 -0.355 0.000 0.863 243 G HN 0.343 nan 8.290 nan 0.000 0.560 244 R N 1.233 121.318 120.500 -0.692 0.000 2.621 244 R HA 0.591 4.932 4.340 0.002 0.000 0.292 244 R C 0.300 176.498 176.300 -0.170 0.000 0.969 244 R CA -0.665 55.246 56.100 -0.314 0.000 0.887 244 R CB 2.025 32.217 30.300 -0.181 0.000 1.180 244 R HN 0.672 nan 8.270 nan 0.000 0.450 245 A N 0.000 122.743 122.820 -0.128 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 245 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486