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 3ek2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGFLDGKRIL LTGLLSNRSI AYGIAKACKR EGAELAFTYV GDRFKDRITE DATA SEQUENCE FAAEFGSELV FPCDVADDAQ IDALFASLKT HWDSLDGLVH SIGFAPREAI DATA SEQUENCE AGDFLDGLTR ENFRIAHDIS AYSFPALAKA ALPMLSDDAS LLTLSYLGAE DATA SEQUENCE RAIPNYNTMG LAKAALEASV RYLAVSLGAK GVRVNAISAG PIKTXXXXXX DATA SEQUENCE XSFGKILDFV ESNSPLKRNV TIEQVGNAGA FLLSDLASGV TAEVMHVDSG DATA SEQUENCE FNAVVGGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 G N 0.307 109.096 108.800 -0.019 0.000 2.614 2 G HA2 0.427 4.386 3.960 -0.001 0.000 0.239 2 G HA3 0.427 4.386 3.960 -0.001 0.000 0.239 2 G C 0.372 175.257 174.900 -0.024 0.000 1.240 2 G CA 0.289 45.342 45.100 -0.079 0.000 0.842 2 G HN 1.392 nan 8.290 nan 0.000 0.584 3 F N -1.092 118.867 119.950 0.016 0.000 2.811 3 F HA 0.334 4.861 4.527 -0.000 0.000 0.301 3 F C 1.134 176.932 175.800 -0.003 0.000 1.151 3 F CA -0.097 57.912 58.000 0.014 0.000 1.412 3 F CB -0.085 38.937 39.000 0.035 0.000 1.113 3 F HN 0.147 nan 8.300 nan 0.000 0.579 4 L N 0.661 121.858 121.223 -0.044 0.000 3.110 4 L HA 0.233 4.572 4.340 -0.001 0.000 0.266 4 L C -0.237 176.602 176.870 -0.052 0.000 1.257 4 L CA -0.464 54.364 54.840 -0.019 0.000 1.038 4 L CB -0.345 41.673 42.059 -0.069 0.000 1.395 4 L HN -0.068 nan 8.230 nan 0.000 0.566 5 D N 1.159 121.537 120.400 -0.037 0.000 2.502 5 D HA 0.219 4.859 4.640 -0.001 0.000 0.249 5 D C 1.397 177.670 176.300 -0.046 0.000 1.188 5 D CA 1.693 55.670 54.000 -0.039 0.000 0.890 5 D CB 0.629 41.419 40.800 -0.018 0.000 1.140 5 D HN 0.373 nan 8.370 nan 0.000 0.505 6 G N 3.392 112.154 108.800 -0.065 0.000 2.176 6 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 6 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 6 G C 0.216 175.033 174.900 -0.138 0.000 0.979 6 G CA 0.016 45.063 45.100 -0.088 0.000 0.641 6 G HN 0.533 nan 8.290 nan 0.000 0.530 7 K N 0.882 121.203 120.400 -0.130 0.000 2.322 7 K HA 0.377 4.697 4.320 -0.001 0.000 0.283 7 K C 0.610 177.052 176.600 -0.264 0.000 1.042 7 K CA -0.228 55.960 56.287 -0.164 0.000 0.958 7 K CB 0.832 33.271 32.500 -0.101 0.000 0.984 7 K HN 0.405 nan 8.250 nan 0.000 0.473 8 R N 3.011 123.262 120.500 -0.414 0.000 2.255 8 R HA 0.486 4.825 4.340 -0.001 0.000 0.326 8 R C -0.090 175.988 176.300 -0.370 0.000 0.986 8 R CA -0.401 55.242 56.100 -0.763 0.000 0.847 8 R CB 0.717 30.030 30.300 -1.645 0.000 1.111 8 R HN 0.463 nan 8.270 nan 0.000 0.452 9 I N 3.996 124.506 120.570 -0.100 0.000 2.478 9 I HA 0.199 4.369 4.170 -0.001 0.000 0.287 9 I C -1.014 175.209 176.117 0.176 0.000 1.042 9 I CA -1.089 60.247 61.300 0.059 0.000 1.067 9 I CB 2.006 39.991 38.000 -0.025 0.000 1.233 9 I HN 0.318 nan 8.210 nan 0.000 0.431 10 L N 7.987 129.330 121.223 0.199 0.000 2.276 10 L HA 0.548 4.888 4.340 -0.001 0.000 0.286 10 L C -1.154 175.716 176.870 0.000 0.000 1.061 10 L CA 0.066 54.961 54.840 0.091 0.000 0.807 10 L CB 0.884 43.037 42.059 0.156 0.000 1.177 10 L HN 0.421 nan 8.230 nan 0.000 0.429 11 L N 4.524 125.669 121.223 -0.131 0.000 2.322 11 L HA 0.660 4.999 4.340 -0.001 0.000 0.281 11 L C 0.322 177.227 176.870 0.057 0.000 1.014 11 L CA -0.284 54.525 54.840 -0.053 0.000 0.815 11 L CB 1.997 43.983 42.059 -0.121 0.000 1.247 11 L HN 0.762 nan 8.230 nan 0.000 0.421 12 T N -1.450 113.149 114.554 0.075 0.000 2.945 12 T HA 0.645 4.994 4.350 -0.001 0.000 0.286 12 T C 0.841 175.563 174.700 0.038 0.000 1.025 12 T CA -0.114 62.031 62.100 0.074 0.000 1.039 12 T CB 1.696 70.599 68.868 0.058 0.000 1.068 12 T HN 1.012 nan 8.240 nan 0.000 0.497 13 G N 0.755 109.566 108.800 0.018 0.000 2.160 13 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.251 13 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.251 13 G C -0.017 174.875 174.900 -0.012 0.000 1.008 13 G CA 0.166 45.247 45.100 -0.031 0.000 0.724 13 G HN 1.009 nan 8.290 nan 0.000 0.514 14 L N 0.594 121.847 121.223 0.051 0.000 2.433 14 L HA 0.488 4.827 4.340 -0.001 0.000 0.284 14 L C 1.384 178.245 176.870 -0.014 0.000 1.120 14 L CA -0.425 54.415 54.840 -0.001 0.000 0.879 14 L CB 0.224 42.311 42.059 0.047 0.000 1.232 14 L HN 0.244 nan 8.230 nan 0.000 0.454 15 L N 3.107 124.299 121.223 -0.051 0.000 2.642 15 L HA 0.241 4.581 4.340 -0.001 0.000 0.233 15 L C 0.643 177.643 176.870 0.217 0.000 1.077 15 L CA 0.142 55.037 54.840 0.091 0.000 0.879 15 L CB 0.554 42.564 42.059 -0.082 0.000 1.151 15 L HN 0.690 nan 8.230 nan 0.000 0.495 16 S N -1.310 114.371 115.700 -0.032 0.000 2.636 16 S HA 0.139 4.609 4.470 -0.001 0.000 0.268 16 S C -0.062 174.421 174.600 -0.196 0.000 1.159 16 S CA -0.407 57.821 58.200 0.046 0.000 0.815 16 S CB 0.840 64.087 63.200 0.078 0.000 1.130 16 S HN 0.180 nan 8.310 nan 0.000 0.471 17 N N 0.554 119.115 118.700 -0.232 0.000 2.521 17 N HA -0.001 4.739 4.740 -0.001 0.000 0.188 17 N C 0.670 175.924 175.510 -0.426 0.000 1.146 17 N CA 0.067 52.599 53.050 -0.863 0.000 0.893 17 N CB -0.391 37.566 38.487 -0.883 0.000 0.975 17 N HN 0.497 nan 8.380 nan 0.000 0.451 18 R N 0.012 120.424 120.500 -0.148 0.000 2.334 18 R HA 0.240 4.580 4.340 -0.001 0.000 0.216 18 R C 0.103 176.416 176.300 0.021 0.000 0.905 18 R CA -0.141 55.942 56.100 -0.029 0.000 1.064 18 R CB -0.319 29.968 30.300 -0.022 0.000 1.046 18 R HN 0.085 nan 8.270 nan 0.000 0.508 19 S N 1.330 117.043 115.700 0.022 0.000 2.558 19 S HA 0.051 4.520 4.470 -0.001 0.000 0.288 19 S C 1.836 176.495 174.600 0.097 0.000 1.318 19 S CA -0.187 58.040 58.200 0.045 0.000 1.056 19 S CB 0.680 63.897 63.200 0.028 0.000 0.853 19 S HN 0.113 nan 8.310 nan 0.000 0.505 20 I N 2.290 122.897 120.570 0.062 0.000 2.208 20 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 20 I C 2.464 178.618 176.117 0.061 0.000 1.097 20 I CA 1.524 62.862 61.300 0.064 0.000 1.363 20 I CB -0.443 37.582 38.000 0.042 0.000 1.051 20 I HN 0.820 nan 8.210 nan 0.000 0.413 21 A N -0.071 122.776 122.820 0.046 0.000 1.908 21 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 21 A C 2.274 179.886 177.584 0.046 0.000 1.181 21 A CA 1.809 53.867 52.037 0.036 0.000 0.627 21 A CB -1.103 17.916 19.000 0.032 0.000 0.818 21 A HN 0.537 nan 8.150 nan 0.000 0.445 22 Y N 0.711 120.987 120.300 -0.039 0.000 2.145 22 Y HA -0.096 4.453 4.550 -0.001 0.000 0.286 22 Y C 2.517 178.432 175.900 0.026 0.000 1.145 22 Y CA 1.617 59.713 58.100 -0.006 0.000 1.148 22 Y CB -0.797 37.673 38.460 0.017 0.000 0.981 22 Y HN 0.244 nan 8.280 nan 0.000 0.507 23 G N 0.360 109.234 108.800 0.124 0.000 2.440 23 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 23 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 23 G C 1.701 176.574 174.900 -0.044 0.000 1.154 23 G CA 1.469 46.596 45.100 0.044 0.000 0.767 23 G HN 0.511 nan 8.290 nan 0.000 0.552 24 I N 1.197 121.741 120.570 -0.042 0.000 2.252 24 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 24 I C 3.290 179.313 176.117 -0.156 0.000 1.102 24 I CA 0.850 62.116 61.300 -0.057 0.000 1.385 24 I CB -0.258 37.729 38.000 -0.022 0.000 1.064 24 I HN 0.239 nan 8.210 nan 0.000 0.414 25 A N 0.877 123.532 122.820 -0.274 0.000 1.877 25 A HA -0.271 4.049 4.320 -0.001 0.000 0.216 25 A C 2.398 179.616 177.584 -0.610 0.000 1.186 25 A CA 1.965 53.690 52.037 -0.519 0.000 0.620 25 A CB -0.565 17.974 19.000 -0.769 0.000 0.822 25 A HN 0.330 nan 8.150 nan 0.000 0.443 26 K N -0.437 119.648 120.400 -0.526 0.000 2.063 26 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 26 K C 2.169 178.713 176.600 -0.093 0.000 1.048 26 K CA 1.297 57.477 56.287 -0.178 0.000 0.928 26 K CB -0.323 32.104 32.500 -0.122 0.000 0.713 26 K HN 0.389 nan 8.250 nan 0.000 0.442 27 A N 0.646 123.409 122.820 -0.096 0.000 1.898 27 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 27 A C 2.438 179.957 177.584 -0.109 0.000 1.181 27 A CA 1.596 53.599 52.037 -0.058 0.000 0.620 27 A CB -0.983 18.019 19.000 0.003 0.000 0.819 27 A HN 0.553 nan 8.150 nan 0.000 0.442 28 C N -0.766 118.462 119.300 -0.119 0.000 2.413 28 C HA -0.077 4.383 4.460 -0.001 0.000 0.276 28 C C 2.735 177.650 174.990 -0.125 0.000 1.236 28 C CA 1.607 60.548 59.018 -0.129 0.000 1.735 28 C CB -0.822 26.846 27.740 -0.120 0.000 2.031 28 C HN 0.713 nan 8.230 nan 0.000 0.474 29 K N 1.320 121.665 120.400 -0.092 0.000 2.026 29 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 29 K C 2.264 178.850 176.600 -0.023 0.000 1.048 29 K CA 1.454 57.737 56.287 -0.005 0.000 0.929 29 K CB -0.541 32.036 32.500 0.128 0.000 0.713 29 K HN 0.385 nan 8.250 nan 0.000 0.439 30 R N 0.264 120.740 120.500 -0.040 0.000 2.139 30 R HA -0.119 4.221 4.340 -0.001 0.000 0.243 30 R C 0.698 176.914 176.300 -0.140 0.000 1.145 30 R CA 1.639 57.702 56.100 -0.062 0.000 0.976 30 R CB -0.001 30.265 30.300 -0.056 0.000 0.866 30 R HN 0.210 nan 8.270 nan 0.000 0.449 31 E N -1.139 118.915 120.200 -0.244 0.000 2.444 31 E HA 0.097 4.447 4.350 -0.001 0.000 0.191 31 E C 0.653 177.108 176.600 -0.243 0.000 1.041 31 E CA 0.631 56.795 56.400 -0.395 0.000 0.883 31 E CB 1.108 30.280 29.700 -0.879 0.000 1.024 31 E HN 0.598 nan 8.360 nan 0.000 0.470 32 G N 1.041 109.760 108.800 -0.136 0.000 2.144 32 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 32 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 32 G C 0.528 175.389 174.900 -0.065 0.000 0.988 32 G CA 0.029 45.083 45.100 -0.078 0.000 0.659 32 G HN 0.484 nan 8.290 nan 0.000 0.522 33 A N -0.216 122.558 122.820 -0.077 0.000 2.366 33 A HA 0.647 4.967 4.320 -0.001 0.000 0.249 33 A C 0.364 177.931 177.584 -0.027 0.000 1.084 33 A CA 0.266 52.260 52.037 -0.071 0.000 0.794 33 A CB 0.383 19.334 19.000 -0.081 0.000 1.034 33 A HN 0.471 nan 8.150 nan 0.000 0.491 34 E N 0.379 120.554 120.200 -0.042 0.000 2.175 34 E HA 0.537 4.887 4.350 -0.001 0.000 0.278 34 E C -1.057 175.624 176.600 0.135 0.000 0.969 34 E CA -0.228 56.207 56.400 0.059 0.000 0.796 34 E CB 1.422 31.138 29.700 0.027 0.000 1.104 34 E HN 0.535 nan 8.360 nan 0.000 0.395 35 L N 1.638 122.999 121.223 0.230 0.000 2.330 35 L HA 0.848 5.188 4.340 -0.001 0.000 0.271 35 L C -0.268 176.672 176.870 0.117 0.000 1.013 35 L CA -0.950 53.948 54.840 0.097 0.000 0.816 35 L CB 1.731 43.724 42.059 -0.111 0.000 1.287 35 L HN 0.560 nan 8.230 nan 0.000 0.435 36 A N 1.442 124.136 122.820 -0.210 0.000 2.515 36 A HA 0.916 5.236 4.320 -0.001 0.000 0.296 36 A C -1.573 175.664 177.584 -0.579 0.000 1.094 36 A CA -0.379 51.510 52.037 -0.246 0.000 0.718 36 A CB 1.540 20.344 19.000 -0.327 0.000 1.307 36 A HN 0.491 nan 8.150 nan 0.000 0.408 37 F N -0.109 119.908 119.950 0.113 0.000 2.588 37 F HA 0.620 5.146 4.527 -0.001 0.000 0.310 37 F C 0.740 176.645 175.800 0.175 0.000 1.082 37 F CA -0.310 57.773 58.000 0.138 0.000 0.929 37 F CB 2.671 41.765 39.000 0.155 0.000 1.254 37 F HN 0.678 nan 8.300 nan 0.000 0.455 38 T N -0.745 114.003 114.554 0.323 0.000 2.944 38 T HA 0.788 5.137 4.350 -0.001 0.000 0.284 38 T C -1.124 173.765 174.700 0.313 0.000 1.010 38 T CA -0.535 61.700 62.100 0.225 0.000 1.025 38 T CB 1.831 70.742 68.868 0.072 0.000 1.079 38 T HN 0.669 nan 8.240 nan 0.000 0.516 39 Y N -1.579 118.804 120.300 0.138 0.000 2.625 39 Y HA 0.725 5.275 4.550 -0.001 0.000 0.338 39 Y C -1.868 174.070 175.900 0.063 0.000 1.123 39 Y CA -1.714 56.466 58.100 0.133 0.000 1.046 39 Y CB 0.926 39.557 38.460 0.285 0.000 1.299 39 Y HN 0.492 nan 8.280 nan 0.000 0.464 40 V N 2.526 122.517 119.914 0.129 0.000 2.350 40 V HA 0.785 4.905 4.120 -0.001 0.000 0.285 40 V C 0.276 176.447 176.094 0.128 0.000 1.014 40 V CA -0.119 62.182 62.300 0.002 0.000 0.831 40 V CB 0.445 32.221 31.823 -0.078 0.000 1.000 40 V HN 1.503 nan 8.190 nan 0.000 0.433 41 G N 3.833 112.707 108.800 0.123 0.000 2.879 41 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.686 41 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.686 41 G C 0.033 175.139 174.900 0.343 0.000 1.115 41 G CA 0.068 45.275 45.100 0.178 0.000 0.770 41 G HN 0.870 nan 8.290 nan 0.000 0.601 42 D N 1.001 121.553 120.400 0.253 0.000 2.309 42 D HA 0.006 4.645 4.640 -0.001 0.000 0.212 42 D C 2.797 179.173 176.300 0.125 0.000 0.968 42 D CA 2.606 56.740 54.000 0.223 0.000 0.882 42 D CB 0.032 40.911 40.800 0.131 0.000 0.918 42 D HN 0.928 nan 8.370 nan 0.000 0.503 43 R N -0.300 120.281 120.500 0.136 0.000 2.193 43 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 43 R C 1.722 178.096 176.300 0.123 0.000 1.110 43 R CA 1.400 57.563 56.100 0.105 0.000 0.988 43 R CB -1.478 28.892 30.300 0.118 0.000 0.871 43 R HN 0.406 nan 8.270 nan 0.000 0.458 44 F N 0.038 119.988 119.950 -0.001 0.000 2.678 44 F HA 0.299 4.826 4.527 -0.001 0.000 0.305 44 F C 1.991 177.613 175.800 -0.297 0.000 1.090 44 F CA -0.408 57.561 58.000 -0.052 0.000 1.272 44 F CB 0.491 39.536 39.000 0.075 0.000 1.060 44 F HN 0.138 nan 8.300 nan 0.000 0.576 45 K N 0.450 120.615 120.400 -0.391 0.000 2.009 45 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 45 K C 1.400 177.696 176.600 -0.507 0.000 1.049 45 K CA 2.259 58.100 56.287 -0.743 0.000 0.929 45 K CB -0.152 32.097 32.500 -0.417 0.000 0.714 45 K HN 0.165 nan 8.250 nan 0.000 0.440 46 D N 0.182 120.362 120.400 -0.366 0.000 2.092 46 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 46 D C 2.135 178.187 176.300 -0.414 0.000 0.994 46 D CA 1.279 55.083 54.000 -0.326 0.000 0.828 46 D CB -0.250 40.395 40.800 -0.258 0.000 0.963 46 D HN 0.226 nan 8.370 nan 0.000 0.450 47 R N -0.137 120.013 120.500 -0.584 0.000 2.080 47 R HA -0.110 4.230 4.340 -0.001 0.000 0.236 47 R C 2.368 178.377 176.300 -0.486 0.000 1.137 47 R CA 0.738 56.409 56.100 -0.716 0.000 0.943 47 R CB -0.477 29.032 30.300 -1.317 0.000 0.846 47 R HN 0.119 nan 8.270 nan 0.000 0.431 48 I N 0.791 121.121 120.570 -0.400 0.000 2.286 48 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 48 I C 1.628 177.669 176.117 -0.127 0.000 1.115 48 I CA 1.787 63.082 61.300 -0.008 0.000 1.392 48 I CB -0.352 37.738 38.000 0.150 0.000 1.065 48 I HN 0.140 nan 8.210 nan 0.000 0.418 49 T N 0.707 115.115 114.554 -0.243 0.000 2.759 49 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 49 T C 2.000 176.578 174.700 -0.204 0.000 1.042 49 T CA 1.800 63.774 62.100 -0.209 0.000 1.140 49 T CB -0.594 68.141 68.868 -0.222 0.000 0.864 49 T HN 0.654 nan 8.240 nan 0.000 0.455 50 E N 0.839 120.872 120.200 -0.278 0.000 2.072 50 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 50 E C 1.761 178.171 176.600 -0.317 0.000 0.985 50 E CA 1.079 57.285 56.400 -0.324 0.000 0.801 50 E CB -1.160 28.282 29.700 -0.431 0.000 0.750 50 E HN 0.571 nan 8.360 nan 0.000 0.452 51 F N 1.020 120.836 119.950 -0.222 0.000 2.095 51 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 51 F C 2.933 178.565 175.800 -0.280 0.000 1.104 51 F CA 1.269 59.145 58.000 -0.206 0.000 1.232 51 F CB -0.733 38.179 39.000 -0.146 0.000 0.987 51 F HN 0.313 nan 8.300 nan 0.000 0.475 52 A N -0.212 122.489 122.820 -0.198 0.000 1.933 52 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 52 A C 2.420 180.026 177.584 0.037 0.000 1.175 52 A CA 1.726 53.668 52.037 -0.158 0.000 0.628 52 A CB -1.291 17.675 19.000 -0.058 0.000 0.814 52 A HN 0.311 nan 8.150 nan 0.000 0.444 53 A N -0.155 122.631 122.820 -0.057 0.000 1.902 53 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 53 A C 2.004 179.531 177.584 -0.096 0.000 1.181 53 A CA 1.833 53.834 52.037 -0.060 0.000 0.623 53 A CB -0.612 18.327 19.000 -0.102 0.000 0.818 53 A HN 0.696 nan 8.150 nan 0.000 0.443 54 E N -1.052 119.023 120.200 -0.207 0.000 2.097 54 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 54 E C 0.789 177.135 176.600 -0.423 0.000 1.000 54 E CA 1.523 57.697 56.400 -0.376 0.000 0.804 54 E CB -0.231 29.139 29.700 -0.549 0.000 0.740 54 E HN 0.596 nan 8.360 nan 0.000 0.454 55 F N -0.220 119.784 119.950 0.090 0.000 2.664 55 F HA 0.333 4.860 4.527 -0.000 0.000 0.301 55 F C 1.310 177.195 175.800 0.143 0.000 1.126 55 F CA 0.470 58.554 58.000 0.139 0.000 1.373 55 F CB 0.619 39.778 39.000 0.266 0.000 1.042 55 F HN 0.161 nan 8.300 nan 0.000 0.535 56 G N 0.918 109.824 108.800 0.177 0.000 2.198 56 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.257 56 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.257 56 G C 0.124 175.129 174.900 0.175 0.000 1.042 56 G CA 0.410 45.593 45.100 0.140 0.000 0.791 56 G HN 0.561 nan 8.290 nan 0.000 0.502 57 S N -1.351 114.472 115.700 0.204 0.000 2.536 57 S HA 0.663 5.132 4.470 -0.001 0.000 0.287 57 S C 0.596 175.270 174.600 0.122 0.000 1.101 57 S CA -0.088 58.244 58.200 0.219 0.000 0.950 57 S CB 1.591 65.026 63.200 0.392 0.000 1.056 57 S HN 0.269 nan 8.310 nan 0.000 0.481 58 E N 2.835 123.067 120.200 0.054 0.000 2.498 58 E HA 0.239 4.588 4.350 -0.001 0.000 0.203 58 E C -0.484 176.028 176.600 -0.147 0.000 1.013 58 E CA 0.021 56.399 56.400 -0.037 0.000 0.927 58 E CB 0.327 30.002 29.700 -0.043 0.000 1.012 58 E HN 0.525 nan 8.360 nan 0.000 0.482 59 L N 2.823 123.961 121.223 -0.140 0.000 2.282 59 L HA 0.250 4.590 4.340 -0.001 0.000 0.287 59 L C -0.230 176.405 176.870 -0.392 0.000 1.075 59 L CA -0.702 53.890 54.840 -0.413 0.000 0.839 59 L CB 0.427 42.276 42.059 -0.351 0.000 1.219 59 L HN -0.103 nan 8.230 nan 0.000 0.434 60 V N 0.022 119.524 119.914 -0.687 0.000 2.789 60 V HA 0.694 4.813 4.120 -0.001 0.000 0.311 60 V C -0.906 174.776 176.094 -0.686 0.000 1.073 60 V CA -0.732 61.356 62.300 -0.352 0.000 0.921 60 V CB 2.053 33.865 31.823 -0.019 0.000 1.009 60 V HN 0.382 nan 8.190 nan 0.000 0.426 61 F N 3.507 123.558 119.950 0.169 0.000 2.574 61 F HA 0.729 5.255 4.527 -0.001 0.000 0.313 61 F C -2.577 173.001 175.800 -0.369 0.000 1.130 61 F CA -2.324 55.654 58.000 -0.035 0.000 0.936 61 F CB 2.577 41.494 39.000 -0.139 0.000 1.219 61 F HN 0.369 nan 8.300 nan 0.000 0.445 62 P HA 0.109 nan 4.420 nan 0.000 0.268 62 P C -0.658 176.437 177.300 -0.342 0.000 1.204 62 P CA -0.036 62.584 63.100 -0.800 0.000 0.768 62 P CB 1.225 32.649 31.700 -0.460 0.000 0.842 63 C N 3.750 122.870 119.300 -0.300 0.000 3.220 63 C HA 0.185 4.645 4.460 -0.001 0.000 0.352 63 C C -0.720 174.210 174.990 -0.100 0.000 1.031 63 C CA -0.597 58.331 59.018 -0.150 0.000 1.338 63 C CB -0.582 27.086 27.740 -0.119 0.000 1.763 63 C HN 0.560 nan 8.230 nan 0.000 0.548 64 D N 2.759 123.111 120.400 -0.079 0.000 2.352 64 D HA 0.154 4.794 4.640 -0.001 0.000 0.245 64 D C 1.419 177.716 176.300 -0.006 0.000 1.224 64 D CA 0.045 54.017 54.000 -0.047 0.000 0.879 64 D CB 1.500 42.272 40.800 -0.046 0.000 1.057 64 D HN 0.604 nan 8.370 nan 0.000 0.491 65 V N 2.686 122.612 119.914 0.021 0.000 3.186 65 V HA -0.065 4.055 4.120 -0.001 0.000 0.270 65 V C 1.886 178.042 176.094 0.104 0.000 1.149 65 V CA 1.411 63.757 62.300 0.076 0.000 1.160 65 V CB -0.992 30.898 31.823 0.113 0.000 0.758 65 V HN 0.495 nan 8.190 nan 0.000 0.516 66 A N 0.020 122.877 122.820 0.061 0.000 2.121 66 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 66 A C 1.239 178.860 177.584 0.062 0.000 1.154 66 A CA 1.312 53.387 52.037 0.063 0.000 0.679 66 A CB -0.358 18.653 19.000 0.018 0.000 0.795 66 A HN 0.629 nan 8.150 nan 0.000 0.458 67 D N -0.674 119.759 120.400 0.055 0.000 2.440 67 D HA 0.247 4.886 4.640 -0.001 0.000 0.239 67 D C -0.404 175.932 176.300 0.061 0.000 1.084 67 D CA -0.481 53.546 54.000 0.044 0.000 0.843 67 D CB 0.977 41.788 40.800 0.019 0.000 1.097 67 D HN -0.012 nan 8.370 nan 0.000 0.531 68 D N 2.771 123.213 120.400 0.071 0.000 2.149 68 D HA -0.154 4.486 4.640 -0.001 0.000 0.198 68 D C 1.794 178.130 176.300 0.059 0.000 0.990 68 D CA 1.246 55.295 54.000 0.082 0.000 0.839 68 D CB 0.061 40.906 40.800 0.075 0.000 0.948 68 D HN 0.564 nan 8.370 nan 0.000 0.460 69 A N 0.766 123.610 122.820 0.040 0.000 1.902 69 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 69 A C 2.125 179.721 177.584 0.021 0.000 1.181 69 A CA 1.474 53.528 52.037 0.029 0.000 0.623 69 A CB -0.587 18.425 19.000 0.020 0.000 0.818 69 A HN 0.239 nan 8.150 nan 0.000 0.443 70 Q N -0.657 119.151 119.800 0.013 0.000 2.119 70 Q HA -0.077 4.263 4.340 -0.001 0.000 0.201 70 Q C 2.056 178.047 176.000 -0.015 0.000 0.972 70 Q CA 1.356 57.153 55.803 -0.011 0.000 0.847 70 Q CB -0.295 28.428 28.738 -0.025 0.000 0.903 70 Q HN 0.740 nan 8.270 nan 0.000 0.433 71 I N 1.045 121.632 120.570 0.028 0.000 2.226 71 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 71 I C 1.583 177.773 176.117 0.122 0.000 1.100 71 I CA 1.106 62.450 61.300 0.074 0.000 1.374 71 I CB -0.205 37.867 38.000 0.120 0.000 1.057 71 I HN 0.145 nan 8.210 nan 0.000 0.413 72 D N 0.927 121.385 120.400 0.098 0.000 2.117 72 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 72 D C 2.239 178.577 176.300 0.064 0.000 0.982 72 D CA 1.458 55.521 54.000 0.106 0.000 0.828 72 D CB -0.168 40.671 40.800 0.066 0.000 0.967 72 D HN 0.307 nan 8.370 nan 0.000 0.464 73 A N 0.679 123.506 122.820 0.011 0.000 2.019 73 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 73 A C 2.103 179.623 177.584 -0.107 0.000 1.164 73 A CA 0.877 52.898 52.037 -0.025 0.000 0.644 73 A CB -0.573 18.418 19.000 -0.017 0.000 0.805 73 A HN 0.266 nan 8.150 nan 0.000 0.449 74 L N -1.414 119.693 121.223 -0.194 0.000 2.017 74 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 74 L C 2.007 178.501 176.870 -0.626 0.000 1.073 74 L CA 2.145 56.704 54.840 -0.469 0.000 0.745 74 L CB -0.783 40.893 42.059 -0.638 0.000 0.894 74 L HN 0.311 nan 8.230 nan 0.000 0.432 75 F N -0.264 119.584 119.950 -0.170 0.000 2.456 75 F HA 0.163 4.689 4.527 -0.000 0.000 0.298 75 F C 2.425 178.143 175.800 -0.137 0.000 1.104 75 F CA 0.738 58.644 58.000 -0.157 0.000 1.435 75 F CB -1.062 37.885 39.000 -0.090 0.000 1.078 75 F HN 0.191 nan 8.300 nan 0.000 0.546 76 A N -0.497 122.328 122.820 0.008 0.000 1.898 76 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 76 A C 2.382 179.926 177.584 -0.067 0.000 1.181 76 A CA 1.946 53.978 52.037 -0.009 0.000 0.620 76 A CB -0.964 18.037 19.000 0.001 0.000 0.819 76 A HN 0.272 nan 8.150 nan 0.000 0.442 77 S N -0.402 115.210 115.700 -0.147 0.000 2.355 77 S HA -0.120 4.350 4.470 -0.001 0.000 0.222 77 S C 1.858 176.318 174.600 -0.235 0.000 1.031 77 S CA 1.369 59.482 58.200 -0.145 0.000 0.993 77 S CB -0.457 62.657 63.200 -0.142 0.000 0.859 77 S HN 0.449 nan 8.310 nan 0.000 0.453 78 L N 2.104 122.983 121.223 -0.575 0.000 2.079 78 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 78 L C 2.027 178.848 176.870 -0.082 0.000 1.081 78 L CA 1.757 56.290 54.840 -0.512 0.000 0.752 78 L CB -0.532 41.180 42.059 -0.579 0.000 0.896 78 L HN 0.075 nan 8.230 nan 0.000 0.433 79 K N -0.706 119.683 120.400 -0.018 0.000 2.283 79 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 79 K C 2.018 178.636 176.600 0.029 0.000 1.048 79 K CA 1.538 57.862 56.287 0.061 0.000 0.948 79 K CB -0.597 31.936 32.500 0.055 0.000 0.742 79 K HN 0.606 nan 8.250 nan 0.000 0.458 80 T N -2.813 111.711 114.554 -0.050 0.000 2.962 80 T HA -0.104 4.246 4.350 -0.001 0.000 0.270 80 T C 1.252 175.799 174.700 -0.254 0.000 1.088 80 T CA 1.403 63.405 62.100 -0.164 0.000 1.127 80 T CB -0.397 68.331 68.868 -0.233 0.000 0.883 80 T HN 0.406 nan 8.240 nan 0.000 0.493 81 H N -1.801 117.294 119.070 0.041 0.000 2.615 81 H HA 0.366 4.921 4.556 -0.001 0.000 0.275 81 H C -0.312 175.171 175.328 0.259 0.000 0.981 81 H CA -0.063 56.024 56.048 0.065 0.000 1.252 81 H CB 0.414 30.126 29.762 -0.082 0.000 1.447 81 H HN 0.285 nan 8.280 nan 0.000 0.498 82 W N 1.333 122.730 121.300 0.162 0.000 2.739 82 W HA 0.250 4.909 4.660 -0.001 0.000 0.331 82 W C 0.009 176.564 176.519 0.060 0.000 1.049 82 W CA -1.442 55.965 57.345 0.103 0.000 1.234 82 W CB 1.479 30.998 29.460 0.098 0.000 1.404 82 W HN 0.041 nan 8.180 nan 0.000 0.477 83 D N 1.087 121.628 120.400 0.236 0.000 2.178 83 D HA -0.079 4.560 4.640 -0.001 0.000 0.202 83 D C 0.712 177.078 176.300 0.110 0.000 0.974 83 D CA 1.477 55.554 54.000 0.129 0.000 0.841 83 D CB 0.445 41.288 40.800 0.072 0.000 0.953 83 D HN 0.191 nan 8.370 nan 0.000 0.478 84 S N -0.826 114.935 115.700 0.102 0.000 2.579 84 S HA 0.536 5.006 4.470 -0.001 0.000 0.272 84 S C -1.196 173.447 174.600 0.072 0.000 1.141 84 S CA -1.093 57.149 58.200 0.071 0.000 0.843 84 S CB 2.304 65.508 63.200 0.007 0.000 1.122 84 S HN -0.010 nan 8.310 nan 0.000 0.468 85 L N 1.460 122.737 121.223 0.090 0.000 2.296 85 L HA 0.618 4.957 4.340 -0.001 0.000 0.286 85 L C -0.195 176.679 176.870 0.007 0.000 1.023 85 L CA -0.067 54.839 54.840 0.110 0.000 0.812 85 L CB 1.159 43.347 42.059 0.215 0.000 1.223 85 L HN 0.837 nan 8.230 nan 0.000 0.421 86 D N 3.294 123.663 120.400 -0.051 0.000 2.392 86 D HA 0.271 4.911 4.640 -0.001 0.000 0.206 86 D C 0.436 176.720 176.300 -0.026 0.000 1.046 86 D CA 0.637 54.601 54.000 -0.060 0.000 0.865 86 D CB 1.093 41.827 40.800 -0.110 0.000 0.969 86 D HN 0.628 nan 8.370 nan 0.000 0.509 87 G N 0.625 109.431 108.800 0.010 0.000 2.742 87 G HA2 0.498 4.458 3.960 -0.001 0.000 0.296 87 G HA3 0.498 4.458 3.960 -0.001 0.000 0.296 87 G C -2.150 172.804 174.900 0.089 0.000 1.436 87 G CA -0.514 44.606 45.100 0.034 0.000 0.928 87 G HN 0.023 nan 8.290 nan 0.000 0.520 88 L N 1.437 122.726 121.223 0.110 0.000 2.436 88 L HA 0.798 5.138 4.340 -0.001 0.000 0.268 88 L C -1.194 175.779 176.870 0.170 0.000 0.974 88 L CA -0.803 54.133 54.840 0.161 0.000 0.826 88 L CB 2.340 44.516 42.059 0.195 0.000 1.291 88 L HN 0.389 nan 8.230 nan 0.000 0.406 89 V N 4.793 124.793 119.914 0.143 0.000 2.350 89 V HA 0.352 4.472 4.120 -0.001 0.000 0.285 89 V C -0.443 175.748 176.094 0.160 0.000 1.014 89 V CA -0.517 61.856 62.300 0.123 0.000 0.831 89 V CB 1.065 32.918 31.823 0.050 0.000 1.000 89 V HN 0.788 nan 8.190 nan 0.000 0.433 90 H N 4.186 123.285 119.070 0.048 0.000 2.690 90 H HA 0.411 4.967 4.556 -0.001 0.000 0.289 90 H C -0.293 175.008 175.328 -0.045 0.000 1.089 90 H CA 0.013 56.079 56.048 0.030 0.000 1.299 90 H CB 1.394 31.158 29.762 0.003 0.000 1.405 90 H HN 0.629 nan 8.280 nan 0.000 0.463 91 S N 7.733 123.259 115.700 -0.290 0.000 2.300 91 S HA 0.278 4.748 4.470 -0.001 0.000 0.172 91 S C -0.360 174.081 174.600 -0.264 0.000 1.484 91 S CA -0.753 57.308 58.200 -0.231 0.000 1.265 91 S CB -0.784 62.365 63.200 -0.085 0.000 1.313 91 S HN 0.636 nan 8.310 nan 0.000 0.387 92 I N -1.510 118.789 120.570 -0.450 0.000 3.145 92 I HA 1.037 5.206 4.170 -0.001 0.000 0.313 92 I C -0.158 175.857 176.117 -0.171 0.000 1.122 92 I CA -1.216 59.929 61.300 -0.258 0.000 0.987 92 I CB 1.897 39.764 38.000 -0.221 0.000 1.236 92 I HN 0.435 nan 8.210 nan 0.000 0.453 93 G N 2.315 111.097 108.800 -0.030 0.000 1.875 93 G HA2 0.385 4.345 3.960 -0.001 0.000 0.218 93 G HA3 0.385 4.345 3.960 -0.001 0.000 0.218 93 G C -2.100 172.860 174.900 0.101 0.000 1.648 93 G CA -0.610 44.503 45.100 0.023 0.000 0.941 93 G HN 0.753 nan 8.290 nan 0.000 0.689 94 F N 2.367 122.277 119.950 -0.066 0.000 2.581 94 F HA 0.864 5.391 4.527 -0.001 0.000 0.311 94 F C -0.369 175.384 175.800 -0.077 0.000 1.113 94 F CA -0.204 57.757 58.000 -0.066 0.000 0.935 94 F CB 2.226 41.197 39.000 -0.047 0.000 1.232 94 F HN 1.037 nan 8.300 nan 0.000 0.445 95 A N 5.598 127.830 122.820 -0.979 0.000 2.475 95 A HA 0.849 5.169 4.320 -0.001 0.000 0.301 95 A C -3.026 173.817 177.584 -1.235 0.000 1.059 95 A CA -1.980 49.547 52.037 -0.849 0.000 0.710 95 A CB 1.441 20.169 19.000 -0.453 0.000 1.288 95 A HN 0.483 nan 8.150 nan 0.000 0.408 96 P HA 0.312 nan 4.420 nan 0.000 0.267 96 P C 1.411 178.551 177.300 -0.267 0.000 1.200 96 P CA 0.486 63.376 63.100 -0.350 0.000 0.772 96 P CB 0.561 32.217 31.700 -0.073 0.000 0.855 97 R N 2.653 123.057 120.500 -0.159 0.000 2.103 97 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 97 R C 2.220 178.476 176.300 -0.073 0.000 1.142 97 R CA 2.720 58.756 56.100 -0.107 0.000 0.960 97 R CB -2.269 28.006 30.300 -0.042 0.000 0.858 97 R HN 0.659 nan 8.270 nan 0.000 0.439 98 E N 0.188 120.358 120.200 -0.050 0.000 2.160 98 E HA 0.171 4.521 4.350 -0.001 0.000 0.195 98 E C 2.379 178.959 176.600 -0.034 0.000 0.991 98 E CA 1.493 57.875 56.400 -0.030 0.000 0.810 98 E CB -0.728 28.961 29.700 -0.019 0.000 0.742 98 E HN 0.977 nan 8.360 nan 0.000 0.466 99 A N 0.310 123.094 122.820 -0.061 0.000 2.206 99 A HA 0.334 4.654 4.320 -0.001 0.000 0.211 99 A C 1.846 179.404 177.584 -0.044 0.000 1.158 99 A CA 1.061 53.069 52.037 -0.048 0.000 0.761 99 A CB -0.401 18.553 19.000 -0.076 0.000 0.801 99 A HN 1.004 nan 8.150 nan 0.000 0.473 100 I N -5.243 115.287 120.570 -0.067 0.000 3.171 100 I HA 0.695 4.865 4.170 -0.001 0.000 0.329 100 I C -0.133 175.986 176.117 0.003 0.000 1.522 100 I CA -0.331 60.937 61.300 -0.054 0.000 0.948 100 I CB 0.341 38.250 38.000 -0.151 0.000 1.527 100 I HN 0.056 nan 8.210 nan 0.000 0.547 101 A N 0.475 123.307 122.820 0.020 0.000 2.556 101 A HA 0.912 5.232 4.320 -0.001 0.000 0.294 101 A C 0.478 178.090 177.584 0.048 0.000 1.091 101 A CA -0.084 51.975 52.037 0.036 0.000 0.704 101 A CB 0.917 19.927 19.000 0.017 0.000 1.300 101 A HN 1.048 nan 8.150 nan 0.000 0.406 102 G N 0.678 109.509 108.800 0.052 0.000 2.574 102 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.282 102 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.282 102 G C 0.004 174.950 174.900 0.077 0.000 1.257 102 G CA 0.864 45.996 45.100 0.053 0.000 0.956 102 G HN 1.548 nan 8.290 nan 0.000 0.560 103 D N -0.666 119.776 120.400 0.069 0.000 2.350 103 D HA 0.449 5.088 4.640 -0.001 0.000 0.249 103 D C 1.312 177.690 176.300 0.130 0.000 1.119 103 D CA 0.191 54.249 54.000 0.098 0.000 0.886 103 D CB 0.373 41.212 40.800 0.066 0.000 1.195 103 D HN 0.441 nan 8.370 nan 0.000 0.437 104 F N 3.543 123.513 119.950 0.033 0.000 2.091 104 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 104 F C 1.283 177.105 175.800 0.037 0.000 1.103 104 F CA 1.564 59.588 58.000 0.040 0.000 1.228 104 F CB -0.208 38.822 39.000 0.051 0.000 0.984 104 F HN 0.481 nan 8.300 nan 0.000 0.477 105 L N -0.363 120.730 121.223 -0.218 0.000 2.179 105 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 105 L C 2.079 178.834 176.870 -0.192 0.000 1.096 105 L CA 0.926 55.568 54.840 -0.329 0.000 0.779 105 L CB -0.775 41.199 42.059 -0.142 0.000 0.922 105 L HN 0.035 nan 8.230 nan 0.000 0.443 106 D N 0.461 120.805 120.400 -0.093 0.000 2.123 106 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 106 D C 2.019 178.276 176.300 -0.071 0.000 0.992 106 D CA 1.616 55.580 54.000 -0.059 0.000 0.833 106 D CB -0.188 40.600 40.800 -0.019 0.000 0.954 106 D HN 0.324 nan 8.370 nan 0.000 0.455 107 G N -0.348 108.404 108.800 -0.080 0.000 2.985 107 G HA2 0.071 4.031 3.960 -0.001 0.000 0.209 107 G HA3 0.071 4.031 3.960 -0.001 0.000 0.209 107 G C 0.438 175.281 174.900 -0.094 0.000 1.165 107 G CA -0.303 44.759 45.100 -0.064 0.000 0.776 107 G HN 0.153 nan 8.290 nan 0.000 0.541 108 L N 2.748 123.860 121.223 -0.184 0.000 2.319 108 L HA 0.612 4.951 4.340 -0.001 0.000 0.280 108 L C 0.298 177.109 176.870 -0.099 0.000 1.099 108 L CA 0.116 54.841 54.840 -0.191 0.000 0.828 108 L CB 1.230 43.042 42.059 -0.412 0.000 1.150 108 L HN 0.093 nan 8.230 nan 0.000 0.442 109 T N 0.992 115.529 114.554 -0.027 0.000 2.843 109 T HA 0.355 4.705 4.350 -0.001 0.000 0.302 109 T C 0.741 175.463 174.700 0.037 0.000 1.232 109 T CA -0.735 61.359 62.100 -0.010 0.000 1.009 109 T CB 1.212 70.081 68.868 0.002 0.000 1.254 109 T HN 0.668 nan 8.240 nan 0.000 0.504 110 R N 0.126 120.634 120.500 0.014 0.000 2.081 110 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 110 R C 2.003 178.376 176.300 0.122 0.000 1.131 110 R CA 1.944 58.063 56.100 0.031 0.000 0.960 110 R CB -0.290 30.003 30.300 -0.012 0.000 0.856 110 R HN 0.785 nan 8.270 nan 0.000 0.436 111 E N 0.593 120.847 120.200 0.091 0.000 2.072 111 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 111 E C 1.487 178.166 176.600 0.131 0.000 0.985 111 E CA 1.519 57.981 56.400 0.104 0.000 0.801 111 E CB -0.125 29.617 29.700 0.070 0.000 0.750 111 E HN 0.302 nan 8.360 nan 0.000 0.452 112 N N -0.133 118.637 118.700 0.117 0.000 2.120 112 N HA -0.169 4.571 4.740 -0.001 0.000 0.188 112 N C 1.649 177.252 175.510 0.154 0.000 1.024 112 N CA 1.228 54.339 53.050 0.103 0.000 0.852 112 N CB -0.591 37.931 38.487 0.059 0.000 1.003 112 N HN 0.273 nan 8.380 nan 0.000 0.424 113 F N 1.951 121.947 119.950 0.076 0.000 2.102 113 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 113 F C 2.610 178.543 175.800 0.222 0.000 1.105 113 F CA 1.205 59.303 58.000 0.163 0.000 1.239 113 F CB -0.059 38.992 39.000 0.084 0.000 0.991 113 F HN -0.103 nan 8.300 nan 0.000 0.474 114 R N 0.722 121.433 120.500 0.353 0.000 2.083 114 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 114 R C 2.315 178.696 176.300 0.136 0.000 1.137 114 R CA 2.335 58.576 56.100 0.235 0.000 0.951 114 R CB -0.601 29.812 30.300 0.187 0.000 0.851 114 R HN 0.435 nan 8.270 nan 0.000 0.434 115 I N 0.599 121.249 120.570 0.134 0.000 2.226 115 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 115 I C 2.587 178.777 176.117 0.121 0.000 1.100 115 I CA 1.266 62.654 61.300 0.147 0.000 1.374 115 I CB -0.357 37.767 38.000 0.205 0.000 1.057 115 I HN 0.307 nan 8.210 nan 0.000 0.413 116 A N 0.217 123.056 122.820 0.032 0.000 1.902 116 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 116 A C 2.060 179.530 177.584 -0.189 0.000 1.181 116 A CA 1.925 53.899 52.037 -0.106 0.000 0.623 116 A CB -1.016 17.854 19.000 -0.216 0.000 0.818 116 A HN 0.436 nan 8.150 nan 0.000 0.443 117 H N -1.138 117.825 119.070 -0.177 0.000 2.389 117 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 117 H C 1.933 177.284 175.328 0.039 0.000 1.081 117 H CA 1.600 57.566 56.048 -0.136 0.000 1.345 117 H CB -0.131 29.439 29.762 -0.319 0.000 1.393 117 H HN 0.618 nan 8.280 nan 0.000 0.520 118 D N -0.174 120.319 120.400 0.155 0.000 2.097 118 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 118 D C 1.827 178.274 176.300 0.245 0.000 0.984 118 D CA 0.993 55.116 54.000 0.204 0.000 0.826 118 D CB 0.066 40.942 40.800 0.127 0.000 0.973 118 D HN 0.140 nan 8.370 nan 0.000 0.460 119 I N 0.069 120.746 120.570 0.179 0.000 2.400 119 I HA -0.068 4.102 4.170 -0.001 0.000 0.248 119 I C 2.165 178.389 176.117 0.178 0.000 1.109 119 I CA 0.850 62.258 61.300 0.179 0.000 1.425 119 I CB -1.040 37.069 38.000 0.183 0.000 1.094 119 I HN -0.003 nan 8.210 nan 0.000 0.425 120 S N 0.578 116.348 115.700 0.117 0.000 2.458 120 S HA 0.217 4.687 4.470 -0.001 0.000 0.223 120 S C 1.912 176.599 174.600 0.145 0.000 1.019 120 S CA 0.785 59.046 58.200 0.101 0.000 0.937 120 S CB 0.376 63.568 63.200 -0.013 0.000 0.788 120 S HN 0.477 nan 8.310 nan 0.000 0.511 121 A N 0.258 123.150 122.820 0.121 0.000 2.011 121 A HA 0.303 4.623 4.320 -0.001 0.000 0.204 121 A C 1.751 179.439 177.584 0.173 0.000 1.520 121 A CA 0.166 52.285 52.037 0.138 0.000 0.819 121 A CB -1.084 17.985 19.000 0.114 0.000 1.087 121 A HN 0.381 nan 8.150 nan 0.000 0.526 122 Y N 2.641 123.002 120.300 0.101 0.000 2.165 122 Y HA -0.262 4.288 4.550 -0.001 0.000 0.286 122 Y C 2.722 178.673 175.900 0.084 0.000 1.155 122 Y CA 2.210 60.361 58.100 0.085 0.000 1.164 122 Y CB -0.407 38.100 38.460 0.077 0.000 0.978 122 Y HN 0.393 nan 8.280 nan 0.000 0.513 123 S N -0.214 115.470 115.700 -0.028 0.000 2.420 123 S HA -0.270 4.200 4.470 -0.001 0.000 0.237 123 S C 1.940 176.465 174.600 -0.124 0.000 1.023 123 S CA 1.236 59.404 58.200 -0.053 0.000 0.991 123 S CB -1.415 61.927 63.200 0.236 0.000 0.792 123 S HN 0.511 nan 8.310 nan 0.000 0.488 124 F N 4.529 124.206 119.950 -0.455 0.000 2.060 124 F HA 0.107 4.634 4.527 -0.001 0.000 0.295 124 F C -0.950 174.632 175.800 -0.364 0.000 1.120 124 F CA 0.612 58.215 58.000 -0.662 0.000 1.205 124 F CB -1.297 37.267 39.000 -0.727 0.000 0.986 124 F HN 0.158 nan 8.300 nan 0.000 0.470 125 P HA -0.032 nan 4.420 nan 0.000 0.229 125 P C 1.241 178.292 177.300 -0.414 0.000 1.160 125 P CA 1.693 64.519 63.100 -0.455 0.000 0.777 125 P CB -0.326 31.216 31.700 -0.262 0.000 0.814 126 A N 0.654 123.155 122.820 -0.532 0.000 1.873 126 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 126 A C 2.374 179.822 177.584 -0.226 0.000 1.186 126 A CA 1.251 53.014 52.037 -0.457 0.000 0.616 126 A CB -1.568 17.018 19.000 -0.691 0.000 0.823 126 A HN 0.113 nan 8.150 nan 0.000 0.442 127 L N -0.690 120.435 121.223 -0.163 0.000 2.046 127 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 127 L C 3.133 179.871 176.870 -0.221 0.000 1.077 127 L CA 1.131 55.961 54.840 -0.016 0.000 0.747 127 L CB -0.594 41.554 42.059 0.149 0.000 0.896 127 L HN 0.449 nan 8.230 nan 0.000 0.432 128 A N 0.059 122.680 122.820 -0.333 0.000 1.865 128 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 128 A C 2.395 179.776 177.584 -0.339 0.000 1.191 128 A CA 2.171 53.980 52.037 -0.380 0.000 0.623 128 A CB -0.557 18.153 19.000 -0.484 0.000 0.826 128 A HN 0.336 nan 8.150 nan 0.000 0.444 129 K N -0.464 119.766 120.400 -0.283 0.000 2.044 129 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 129 K C 2.126 178.582 176.600 -0.241 0.000 1.049 129 K CA 1.486 57.644 56.287 -0.215 0.000 0.927 129 K CB -0.345 32.064 32.500 -0.151 0.000 0.713 129 K HN 0.393 nan 8.250 nan 0.000 0.443 130 A N 0.549 123.207 122.820 -0.271 0.000 1.969 130 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 130 A C 2.177 179.329 177.584 -0.720 0.000 1.169 130 A CA 1.619 53.481 52.037 -0.291 0.000 0.635 130 A CB -0.496 18.484 19.000 -0.033 0.000 0.810 130 A HN 0.479 nan 8.150 nan 0.000 0.445 131 A N -0.707 121.429 122.820 -1.140 0.000 2.067 131 A HA 0.144 4.463 4.320 -0.001 0.000 0.217 131 A C 1.933 179.222 177.584 -0.492 0.000 1.156 131 A CA 1.223 52.539 52.037 -1.202 0.000 0.683 131 A CB -0.456 17.934 19.000 -1.016 0.000 0.808 131 A HN 0.545 nan 8.150 nan 0.000 0.455 132 L N 0.780 121.792 121.223 -0.352 0.000 2.051 132 L HA -0.103 4.236 4.340 -0.001 0.000 0.214 132 L C -0.792 175.989 176.870 -0.148 0.000 1.076 132 L CA 2.454 57.168 54.840 -0.210 0.000 0.758 132 L CB -1.410 40.548 42.059 -0.168 0.000 0.890 132 L HN 0.171 nan 8.230 nan 0.000 0.433 133 P HA -0.143 nan 4.420 nan 0.000 0.219 133 P C 1.531 178.799 177.300 -0.053 0.000 1.146 133 P CA 1.843 64.897 63.100 -0.078 0.000 0.808 133 P CB -0.190 31.474 31.700 -0.060 0.000 0.779 134 M N -3.832 115.733 119.600 -0.059 0.000 2.333 134 M HA 0.214 4.694 4.480 -0.001 0.000 0.257 134 M C -0.013 176.281 176.300 -0.009 0.000 1.078 134 M CA 0.176 55.473 55.300 -0.005 0.000 1.005 134 M CB -0.240 32.394 32.600 0.057 0.000 1.444 134 M HN -0.276 nan 8.290 nan 0.000 0.496 135 L N 2.672 123.862 121.223 -0.054 0.000 2.455 135 L HA 0.195 4.534 4.340 -0.001 0.000 0.272 135 L C 0.356 177.205 176.870 -0.036 0.000 1.174 135 L CA -0.312 54.500 54.840 -0.047 0.000 0.869 135 L CB 0.844 42.854 42.059 -0.081 0.000 1.130 135 L HN 0.322 nan 8.230 nan 0.000 0.474 136 S N 1.555 117.237 115.700 -0.030 0.000 2.576 136 S HA -0.039 4.431 4.470 -0.001 0.000 0.272 136 S C 0.654 175.231 174.600 -0.039 0.000 1.352 136 S CA -0.778 57.401 58.200 -0.035 0.000 1.021 136 S CB 0.759 63.934 63.200 -0.042 0.000 0.887 136 S HN 0.569 nan 8.310 nan 0.000 0.542 137 D N 1.329 121.708 120.400 -0.036 0.000 2.218 137 D HA -0.087 4.552 4.640 -0.001 0.000 0.204 137 D C 0.886 177.164 176.300 -0.038 0.000 0.976 137 D CA 1.144 55.122 54.000 -0.036 0.000 0.853 137 D CB -0.207 40.574 40.800 -0.031 0.000 0.939 137 D HN 0.707 nan 8.370 nan 0.000 0.481 138 D N -0.530 119.847 120.400 -0.039 0.000 2.615 138 D HA 0.273 4.912 4.640 -0.001 0.000 0.236 138 D C 0.185 176.459 176.300 -0.044 0.000 1.233 138 D CA -0.470 53.505 54.000 -0.041 0.000 0.829 138 D CB -0.472 40.304 40.800 -0.039 0.000 1.024 138 D HN -0.025 nan 8.370 nan 0.000 0.490 139 A N -0.090 122.704 122.820 -0.042 0.000 2.386 139 A HA 0.500 4.819 4.320 -0.001 0.000 0.246 139 A C 0.260 177.823 177.584 -0.035 0.000 1.089 139 A CA -0.409 51.606 52.037 -0.038 0.000 0.790 139 A CB 0.555 19.534 19.000 -0.036 0.000 1.042 139 A HN 0.223 nan 8.150 nan 0.000 0.497 140 S N 0.214 115.901 115.700 -0.021 0.000 2.594 140 S HA 0.618 5.087 4.470 -0.001 0.000 0.296 140 S C -0.990 173.628 174.600 0.030 0.000 1.124 140 S CA -0.642 57.551 58.200 -0.011 0.000 1.011 140 S CB 0.161 63.342 63.200 -0.031 0.000 1.016 140 S HN 0.577 nan 8.310 nan 0.000 0.485 141 L N 4.359 125.622 121.223 0.066 0.000 2.329 141 L HA 0.744 5.084 4.340 -0.001 0.000 0.279 141 L C -0.987 176.035 176.870 0.253 0.000 1.014 141 L CA -1.074 53.867 54.840 0.169 0.000 0.814 141 L CB 1.648 43.783 42.059 0.127 0.000 1.257 141 L HN 0.517 nan 8.230 nan 0.000 0.424 142 L N 2.083 123.455 121.223 0.248 0.000 2.410 142 L HA 0.706 5.046 4.340 -0.001 0.000 0.270 142 L C -0.414 176.423 176.870 -0.056 0.000 0.983 142 L CA 0.284 55.180 54.840 0.094 0.000 0.822 142 L CB 2.209 44.303 42.059 0.058 0.000 1.285 142 L HN 0.648 nan 8.230 nan 0.000 0.409 143 T N 4.307 118.682 114.554 -0.299 0.000 2.907 143 T HA 0.706 5.056 4.350 -0.001 0.000 0.290 143 T C -1.541 173.054 174.700 -0.176 0.000 1.066 143 T CA -0.630 61.220 62.100 -0.417 0.000 1.012 143 T CB 0.915 69.139 68.868 -1.073 0.000 1.184 143 T HN 0.424 nan 8.240 nan 0.000 0.522 144 L N 2.536 123.699 121.223 -0.099 0.000 2.346 144 L HA 0.707 5.046 4.340 -0.001 0.000 0.276 144 L C 0.233 177.111 176.870 0.014 0.000 1.006 144 L CA -0.418 54.406 54.840 -0.028 0.000 0.817 144 L CB 1.491 43.544 42.059 -0.009 0.000 1.272 144 L HN 0.768 nan 8.230 nan 0.000 0.421 145 S N 2.046 117.780 115.700 0.056 0.000 2.851 145 S HA 0.768 5.237 4.470 -0.001 0.000 0.313 145 S C -1.881 172.844 174.600 0.209 0.000 1.163 145 S CA -0.290 57.980 58.200 0.117 0.000 0.850 145 S CB 1.887 65.130 63.200 0.071 0.000 1.245 145 S HN 0.431 nan 8.310 nan 0.000 0.558 146 Y N 0.763 121.091 120.300 0.047 0.000 2.513 146 Y HA 0.431 4.981 4.550 -0.000 0.000 0.340 146 Y C 0.213 176.095 175.900 -0.030 0.000 1.055 146 Y CA -0.945 57.142 58.100 -0.021 0.000 1.020 146 Y CB 1.175 39.548 38.460 -0.144 0.000 1.301 146 Y HN 0.564 nan 8.280 nan 0.000 0.453 147 L N 4.139 124.980 121.223 -0.636 0.000 2.197 147 L HA -0.036 4.304 4.340 -0.001 0.000 0.215 147 L C 1.931 178.513 176.870 -0.480 0.000 1.095 147 L CA 2.704 57.242 54.840 -0.503 0.000 0.764 147 L CB -0.857 40.905 42.059 -0.495 0.000 0.897 147 L HN 1.018 nan 8.230 nan 0.000 0.436 148 G N -1.277 107.073 108.800 -0.749 0.000 2.516 148 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.221 148 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.221 148 G C 1.567 176.499 174.900 0.053 0.000 1.107 148 G CA 0.717 45.651 45.100 -0.277 0.000 0.747 148 G HN 0.652 nan 8.290 nan 0.000 0.567 149 A N 0.458 123.315 122.820 0.061 0.000 2.015 149 A HA 0.085 4.405 4.320 -0.001 0.000 0.219 149 A C 2.144 179.756 177.584 0.048 0.000 1.163 149 A CA 1.702 53.801 52.037 0.103 0.000 0.646 149 A CB -0.126 18.939 19.000 0.107 0.000 0.806 149 A HN 0.475 nan 8.150 nan 0.000 0.448 150 E N -1.229 118.972 120.200 0.001 0.000 2.201 150 E HA 0.115 4.464 4.350 -0.001 0.000 0.193 150 E C 0.451 177.035 176.600 -0.026 0.000 0.957 150 E CA 0.198 56.596 56.400 -0.003 0.000 0.858 150 E CB 0.293 29.991 29.700 -0.004 0.000 0.816 150 E HN 0.375 nan 8.360 nan 0.000 0.475 151 R N 0.017 120.485 120.500 -0.054 0.000 2.808 151 R HA 0.574 4.914 4.340 -0.001 0.000 0.272 151 R C -1.234 175.038 176.300 -0.047 0.000 0.995 151 R CA -0.789 55.278 56.100 -0.056 0.000 0.917 151 R CB 1.853 32.105 30.300 -0.081 0.000 1.217 151 R HN -0.029 nan 8.270 nan 0.000 0.471 152 A N 3.064 125.861 122.820 -0.039 0.000 2.396 152 A HA 0.322 4.642 4.320 -0.001 0.000 0.279 152 A C 0.063 177.641 177.584 -0.011 0.000 1.165 152 A CA -0.012 52.010 52.037 -0.025 0.000 0.824 152 A CB -0.276 18.699 19.000 -0.042 0.000 1.100 152 A HN 0.535 nan 8.150 nan 0.000 0.516 153 I N 4.343 124.929 120.570 0.027 0.000 2.377 153 I HA 0.268 4.438 4.170 -0.001 0.000 0.293 153 I C -2.070 174.105 176.117 0.098 0.000 0.987 153 I CA -2.233 59.095 61.300 0.047 0.000 1.185 153 I CB 1.821 39.847 38.000 0.043 0.000 1.341 153 I HN 0.429 nan 8.210 nan 0.000 0.455 154 P HA 0.029 nan 4.420 nan 0.000 0.263 154 P C 0.042 177.418 177.300 0.127 0.000 1.175 154 P CA 0.468 63.611 63.100 0.071 0.000 0.761 154 P CB 0.242 31.956 31.700 0.023 0.000 0.794 155 N N 0.084 118.865 118.700 0.135 0.000 2.927 155 N HA -0.299 4.441 4.740 -0.001 0.000 0.215 155 N C 0.916 176.547 175.510 0.201 0.000 0.868 155 N CA 1.424 54.565 53.050 0.150 0.000 1.075 155 N CB -1.737 36.827 38.487 0.128 0.000 0.989 155 N HN 0.469 nan 8.380 nan 0.000 0.609 156 Y N 2.320 122.679 120.300 0.097 0.000 2.242 156 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 156 Y C 1.538 177.496 175.900 0.096 0.000 1.137 156 Y CA 2.218 60.383 58.100 0.107 0.000 1.181 156 Y CB 0.037 38.600 38.460 0.172 0.000 0.989 156 Y HN 0.155 nan 8.280 nan 0.000 0.527 157 N N -1.195 117.601 118.700 0.160 0.000 1.241 157 N HA -0.334 4.406 4.740 -0.001 0.000 0.135 157 N C 1.276 176.870 175.510 0.139 0.000 0.723 157 N CA 2.452 55.614 53.050 0.186 0.000 0.950 157 N CB -1.499 37.166 38.487 0.297 0.000 1.215 157 N HN 0.249 nan 8.380 nan 0.000 0.520 158 T N 0.305 115.002 114.554 0.239 0.000 2.803 158 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 158 T C 1.858 176.507 174.700 -0.084 0.000 1.052 158 T CA 1.994 64.211 62.100 0.195 0.000 1.136 158 T CB -0.247 68.718 68.868 0.161 0.000 0.864 158 T HN 0.367 nan 8.240 nan 0.000 0.467 159 M N 1.580 120.996 119.600 -0.307 0.000 2.213 159 M HA 0.063 4.542 4.480 -0.001 0.000 0.263 159 M C 2.267 178.359 176.300 -0.347 0.000 1.062 159 M CA 1.322 56.304 55.300 -0.530 0.000 1.105 159 M CB -1.011 30.984 32.600 -1.008 0.000 1.385 159 M HN 0.246 nan 8.290 nan 0.000 0.417 160 G N -0.318 108.392 108.800 -0.151 0.000 2.422 160 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.218 160 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.218 160 G C 1.313 176.280 174.900 0.110 0.000 1.146 160 G CA 0.991 46.224 45.100 0.222 0.000 0.769 160 G HN 0.439 nan 8.290 nan 0.000 0.547 161 L N 1.358 122.625 121.223 0.073 0.000 2.017 161 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 161 L C 3.275 180.195 176.870 0.085 0.000 1.073 161 L CA 1.871 56.809 54.840 0.164 0.000 0.745 161 L CB -0.883 41.384 42.059 0.347 0.000 0.894 161 L HN 0.267 nan 8.230 nan 0.000 0.432 162 A N -1.168 121.480 122.820 -0.287 0.000 1.969 162 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 162 A C 2.269 179.773 177.584 -0.133 0.000 1.169 162 A CA 1.304 53.005 52.037 -0.560 0.000 0.635 162 A CB -0.307 18.256 19.000 -0.730 0.000 0.810 162 A HN 0.242 nan 8.150 nan 0.000 0.445 163 K N -0.168 120.227 120.400 -0.008 0.000 2.228 163 K HA 0.115 4.435 4.320 -0.001 0.000 0.202 163 K C 2.206 178.866 176.600 0.100 0.000 1.051 163 K CA 1.044 57.385 56.287 0.090 0.000 0.960 163 K CB -0.601 32.025 32.500 0.211 0.000 0.743 163 K HN 0.432 nan 8.250 nan 0.000 0.458 164 A N 1.736 124.620 122.820 0.106 0.000 1.877 164 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 164 A C 2.430 180.089 177.584 0.124 0.000 1.186 164 A CA 2.102 54.206 52.037 0.111 0.000 0.620 164 A CB -0.600 18.469 19.000 0.116 0.000 0.822 164 A HN 0.279 nan 8.150 nan 0.000 0.443 165 A N -0.544 122.359 122.820 0.140 0.000 1.902 165 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 165 A C 2.132 179.804 177.584 0.147 0.000 1.181 165 A CA 1.731 53.865 52.037 0.162 0.000 0.623 165 A CB -0.700 18.435 19.000 0.225 0.000 0.818 165 A HN 0.685 nan 8.150 nan 0.000 0.443 166 L N 0.255 121.548 121.223 0.117 0.000 2.013 166 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 166 L C 2.255 179.199 176.870 0.122 0.000 1.073 166 L CA 2.632 57.542 54.840 0.117 0.000 0.753 166 L CB -0.644 41.460 42.059 0.076 0.000 0.890 166 L HN 0.550 nan 8.230 nan 0.000 0.432 167 E N -0.787 119.472 120.200 0.099 0.000 2.106 167 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 167 E C 2.168 178.837 176.600 0.115 0.000 0.984 167 E CA 0.955 57.407 56.400 0.086 0.000 0.806 167 E CB -0.309 29.429 29.700 0.063 0.000 0.750 167 E HN 0.665 nan 8.360 nan 0.000 0.458 168 A N 1.648 124.556 122.820 0.146 0.000 1.908 168 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 168 A C 2.350 180.106 177.584 0.286 0.000 1.181 168 A CA 2.060 54.225 52.037 0.214 0.000 0.627 168 A CB -0.754 18.393 19.000 0.245 0.000 0.818 168 A HN 0.345 nan 8.150 nan 0.000 0.445 169 S N -0.392 115.451 115.700 0.238 0.000 2.419 169 S HA -0.119 4.350 4.470 -0.001 0.000 0.233 169 S C 1.727 176.461 174.600 0.222 0.000 1.016 169 S CA 1.421 59.760 58.200 0.232 0.000 0.974 169 S CB -0.866 62.453 63.200 0.199 0.000 0.786 169 S HN 0.265 nan 8.310 nan 0.000 0.492 170 V N 2.310 122.359 119.914 0.225 0.000 2.343 170 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 170 V C 2.976 179.130 176.094 0.099 0.000 1.051 170 V CA 2.212 64.634 62.300 0.204 0.000 1.036 170 V CB -0.753 31.163 31.823 0.156 0.000 0.654 170 V HN 0.516 nan 8.190 nan 0.000 0.451 171 R N -1.455 119.076 120.500 0.052 0.000 2.062 171 R HA -0.103 4.237 4.340 -0.001 0.000 0.229 171 R C 2.344 178.563 176.300 -0.135 0.000 1.128 171 R CA 1.641 57.695 56.100 -0.077 0.000 0.960 171 R CB -0.461 29.739 30.300 -0.165 0.000 0.855 171 R HN 0.489 nan 8.270 nan 0.000 0.432 172 Y N 1.132 121.443 120.300 0.018 0.000 2.242 172 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 172 Y C 2.246 178.132 175.900 -0.024 0.000 1.137 172 Y CA 1.092 59.193 58.100 0.002 0.000 1.181 172 Y CB -0.287 38.178 38.460 0.010 0.000 0.989 172 Y HN -0.019 nan 8.280 nan 0.000 0.527 173 L N -0.983 120.294 121.223 0.089 0.000 2.046 173 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 173 L C 2.693 179.544 176.870 -0.032 0.000 1.077 173 L CA 1.058 55.886 54.840 -0.021 0.000 0.747 173 L CB -0.854 41.135 42.059 -0.116 0.000 0.896 173 L HN 0.244 nan 8.230 nan 0.000 0.432 174 A N -0.289 122.520 122.820 -0.018 0.000 1.917 174 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 174 A C 2.312 179.874 177.584 -0.037 0.000 1.182 174 A CA 2.175 54.195 52.037 -0.029 0.000 0.633 174 A CB -0.904 18.079 19.000 -0.029 0.000 0.819 174 A HN 0.228 nan 8.150 nan 0.000 0.448 175 V N -0.840 119.051 119.914 -0.039 0.000 2.307 175 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 175 V C 2.784 178.868 176.094 -0.016 0.000 1.045 175 V CA 2.280 64.561 62.300 -0.032 0.000 1.024 175 V CB -0.733 31.067 31.823 -0.039 0.000 0.651 175 V HN 0.648 nan 8.190 nan 0.000 0.449 176 S N -0.622 115.076 115.700 -0.004 0.000 2.382 176 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 176 S C 1.702 176.280 174.600 -0.036 0.000 1.027 176 S CA 1.468 59.661 58.200 -0.012 0.000 0.991 176 S CB -0.178 63.016 63.200 -0.009 0.000 0.823 176 S HN 0.524 nan 8.310 nan 0.000 0.469 177 L N 0.212 121.406 121.223 -0.049 0.000 2.585 177 L HA 0.303 4.643 4.340 -0.001 0.000 0.226 177 L C 2.413 179.253 176.870 -0.049 0.000 1.113 177 L CA 0.434 55.237 54.840 -0.061 0.000 0.876 177 L CB -0.308 41.700 42.059 -0.084 0.000 1.072 177 L HN 0.381 nan 8.230 nan 0.000 0.468 178 G N 0.009 108.785 108.800 -0.041 0.000 2.430 178 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.216 178 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.216 178 G C 1.779 176.659 174.900 -0.033 0.000 1.146 178 G CA 0.741 45.818 45.100 -0.037 0.000 0.793 178 G HN 0.377 nan 8.290 nan 0.000 0.537 179 A N 1.050 123.852 122.820 -0.030 0.000 1.940 179 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 179 A C 2.181 179.749 177.584 -0.028 0.000 1.176 179 A CA 2.196 54.217 52.037 -0.026 0.000 0.631 179 A CB -0.439 18.548 19.000 -0.022 0.000 0.814 179 A HN 0.422 nan 8.150 nan 0.000 0.446 180 K N -1.473 118.908 120.400 -0.032 0.000 2.097 180 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 180 K C 1.180 177.759 176.600 -0.034 0.000 1.049 180 K CA 1.657 57.923 56.287 -0.034 0.000 0.933 180 K CB -0.278 32.197 32.500 -0.042 0.000 0.717 180 K HN 0.771 nan 8.250 nan 0.000 0.442 181 G N -0.574 108.204 108.800 -0.036 0.000 2.273 181 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.162 181 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.162 181 G C -0.300 174.576 174.900 -0.041 0.000 1.006 181 G CA -0.064 45.015 45.100 -0.036 0.000 0.704 181 G HN 0.136 nan 8.290 nan 0.000 0.487 182 V N 2.095 121.982 119.914 -0.045 0.000 2.614 182 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 182 V C 0.942 177.009 176.094 -0.044 0.000 1.049 182 V CA -0.045 62.226 62.300 -0.048 0.000 1.038 182 V CB 1.035 32.822 31.823 -0.060 0.000 0.980 182 V HN 0.375 nan 8.190 nan 0.000 0.481 183 R N 3.050 123.527 120.500 -0.039 0.000 2.598 183 R HA 0.807 5.147 4.340 -0.001 0.000 0.279 183 R C -1.424 174.872 176.300 -0.007 0.000 0.984 183 R CA -0.722 55.360 56.100 -0.031 0.000 0.999 183 R CB 2.006 32.279 30.300 -0.044 0.000 1.114 183 R HN 0.504 nan 8.270 nan 0.000 0.493 184 V N 2.609 122.531 119.914 0.014 0.000 2.569 184 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 184 V C -0.715 175.430 176.094 0.086 0.000 1.044 184 V CA -0.955 61.391 62.300 0.077 0.000 0.874 184 V CB 1.700 33.562 31.823 0.065 0.000 1.002 184 V HN 0.794 nan 8.190 nan 0.000 0.424 185 N N 1.967 120.730 118.700 0.104 0.000 2.571 185 N HA 0.882 5.622 4.740 -0.001 0.000 0.273 185 N C -0.771 174.757 175.510 0.030 0.000 1.340 185 N CA -0.454 52.627 53.050 0.053 0.000 0.789 185 N CB 2.796 41.294 38.487 0.018 0.000 1.514 185 N HN 0.804 nan 8.380 nan 0.000 0.499 186 A N 0.438 123.252 122.820 -0.010 0.000 2.413 186 A HA 0.742 5.062 4.320 -0.001 0.000 0.307 186 A C -0.859 176.704 177.584 -0.035 0.000 1.087 186 A CA -0.562 51.445 52.037 -0.050 0.000 0.750 186 A CB 1.008 19.970 19.000 -0.064 0.000 1.296 186 A HN 0.576 nan 8.150 nan 0.000 0.423 187 I N 1.279 121.836 120.570 -0.022 0.000 2.354 187 I HA 0.304 4.474 4.170 -0.001 0.000 0.292 187 I C 0.475 176.597 176.117 0.008 0.000 0.989 187 I CA -0.250 61.049 61.300 -0.002 0.000 1.188 187 I CB 2.005 40.025 38.000 0.034 0.000 1.342 187 I HN 0.553 nan 8.210 nan 0.000 0.457 188 S N 6.209 121.905 115.700 -0.006 0.000 2.415 188 S HA 0.612 5.081 4.470 -0.001 0.000 0.313 188 S C -0.071 174.616 174.600 0.144 0.000 1.067 188 S CA -0.624 57.616 58.200 0.067 0.000 1.099 188 S CB 0.165 63.388 63.200 0.040 0.000 0.991 188 S HN 0.635 nan 8.310 nan 0.000 0.491 189 A N 4.158 127.077 122.820 0.165 0.000 2.327 189 A HA 0.741 5.061 4.320 -0.001 0.000 0.283 189 A C 0.858 178.585 177.584 0.239 0.000 1.127 189 A CA -0.275 51.862 52.037 0.166 0.000 0.810 189 A CB 0.331 19.406 19.000 0.125 0.000 1.066 189 A HN 0.917 nan 8.150 nan 0.000 0.492 190 G N 1.120 110.034 108.800 0.189 0.000 2.599 190 G HA2 0.524 4.483 3.960 -0.001 0.000 0.264 190 G HA3 0.524 4.483 3.960 -0.001 0.000 0.264 190 G C -2.387 172.601 174.900 0.147 0.000 1.200 190 G CA -1.156 44.058 45.100 0.189 0.000 0.896 190 G HN 0.610 nan 8.290 nan 0.000 0.536 191 P HA 0.217 nan 4.420 nan 0.000 0.269 191 P C -0.436 176.929 177.300 0.108 0.000 1.215 191 P CA 0.003 63.154 63.100 0.084 0.000 0.780 191 P CB 1.036 32.669 31.700 -0.113 0.000 0.898 192 I N -0.402 120.290 120.570 0.204 0.000 2.474 192 I HA 0.310 4.480 4.170 -0.001 0.000 0.294 192 I C 0.963 177.203 176.117 0.204 0.000 1.005 192 I CA -1.163 60.226 61.300 0.149 0.000 1.113 192 I CB 1.096 39.160 38.000 0.107 0.000 1.289 192 I HN 0.321 nan 8.210 nan 0.000 0.436 193 K N 4.088 124.568 120.400 0.135 0.000 2.379 193 K HA 0.603 4.923 4.320 -0.001 0.000 0.284 193 K C -0.087 176.574 176.600 0.102 0.000 1.044 193 K CA -0.113 56.252 56.287 0.131 0.000 0.974 193 K CB 0.100 32.645 32.500 0.075 0.000 0.962 193 K HN 0.822 nan 8.250 nan 0.000 0.474 203 F N 3.098 123.049 119.950 0.001 0.000 2.325 203 F HA 0.316 4.842 4.527 -0.001 0.000 0.299 203 F C 2.072 177.870 175.800 -0.003 0.000 1.090 203 F CA 1.752 59.748 58.000 -0.006 0.000 1.392 203 F CB -0.409 38.583 39.000 -0.012 0.000 1.053 203 F HN 0.343 nan 8.300 nan 0.000 0.521 204 G N 0.338 109.194 108.800 0.094 0.000 2.442 204 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.219 204 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.219 204 G C 1.818 176.690 174.900 -0.047 0.000 1.141 204 G CA 1.386 46.494 45.100 0.014 0.000 0.763 204 G HN 0.507 nan 8.290 nan 0.000 0.554 205 K N 1.098 121.478 120.400 -0.033 0.000 2.032 205 K HA 0.013 4.332 4.320 -0.001 0.000 0.209 205 K C 2.275 178.837 176.600 -0.063 0.000 1.048 205 K CA 1.578 57.848 56.287 -0.028 0.000 0.927 205 K CB -0.656 31.826 32.500 -0.031 0.000 0.712 205 K HN 0.347 nan 8.250 nan 0.000 0.441 206 I N 0.523 120.985 120.570 -0.179 0.000 2.202 206 I HA -0.173 3.997 4.170 -0.001 0.000 0.242 206 I C 2.624 178.576 176.117 -0.275 0.000 1.091 206 I CA 1.180 62.328 61.300 -0.254 0.000 1.368 206 I CB -0.834 36.925 38.000 -0.401 0.000 1.058 206 I HN 0.222 nan 8.210 nan 0.000 0.410 207 L N 0.456 121.459 121.223 -0.367 0.000 2.046 207 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 207 L C 2.350 179.140 176.870 -0.133 0.000 1.077 207 L CA 1.368 56.046 54.840 -0.271 0.000 0.747 207 L CB -0.583 41.352 42.059 -0.207 0.000 0.896 207 L HN 0.251 nan 8.230 nan 0.000 0.432 208 D N -0.472 119.886 120.400 -0.070 0.000 2.117 208 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 208 D C 1.969 178.267 176.300 -0.004 0.000 0.987 208 D CA 1.256 55.242 54.000 -0.023 0.000 0.829 208 D CB -0.117 40.688 40.800 0.009 0.000 0.961 208 D HN 0.197 nan 8.370 nan 0.000 0.460 209 F N 1.622 121.499 119.950 -0.121 0.000 2.102 209 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 209 F C 2.314 178.031 175.800 -0.137 0.000 1.105 209 F CA 0.987 58.932 58.000 -0.091 0.000 1.239 209 F CB -0.262 38.691 39.000 -0.077 0.000 0.991 209 F HN -0.242 nan 8.300 nan 0.000 0.474 210 V N 0.315 120.135 119.914 -0.157 0.000 2.343 210 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 210 V C 2.356 178.322 176.094 -0.214 0.000 1.051 210 V CA 2.297 64.345 62.300 -0.420 0.000 1.036 210 V CB -0.801 30.679 31.823 -0.572 0.000 0.654 210 V HN 0.430 nan 8.190 nan 0.000 0.451 211 E N 0.158 120.267 120.200 -0.152 0.000 2.110 211 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 211 E C 2.197 178.738 176.600 -0.099 0.000 0.988 211 E CA 1.595 57.937 56.400 -0.096 0.000 0.804 211 E CB -0.048 29.611 29.700 -0.069 0.000 0.745 211 E HN 0.620 nan 8.360 nan 0.000 0.458 212 S N 0.316 115.929 115.700 -0.144 0.000 2.446 212 S HA 0.047 4.517 4.470 -0.001 0.000 0.225 212 S C 1.344 175.827 174.600 -0.194 0.000 1.016 212 S CA 0.442 58.545 58.200 -0.161 0.000 0.943 212 S CB 0.069 63.156 63.200 -0.189 0.000 0.786 212 S HN 0.317 nan 8.310 nan 0.000 0.508 213 N N 1.110 119.670 118.700 -0.234 0.000 2.273 213 N HA 0.086 4.826 4.740 -0.001 0.000 0.192 213 N C 0.243 175.767 175.510 0.023 0.000 1.132 213 N CA 0.131 53.073 53.050 -0.181 0.000 0.887 213 N CB 0.446 38.681 38.487 -0.420 0.000 1.048 213 N HN 0.377 nan 8.380 nan 0.000 0.490 214 S N 1.635 117.397 115.700 0.103 0.000 2.572 214 S HA 0.186 4.655 4.470 -0.001 0.000 0.279 214 S C -1.689 172.938 174.600 0.044 0.000 1.341 214 S CA -0.869 57.427 58.200 0.161 0.000 1.043 214 S CB 1.540 64.826 63.200 0.144 0.000 0.887 214 S HN -0.125 nan 8.310 nan 0.000 0.516 215 P HA -0.106 nan 4.420 nan 0.000 0.216 215 P C 1.096 178.396 177.300 0.001 0.000 1.154 215 P CA 1.229 64.329 63.100 0.001 0.000 0.865 215 P CB -0.037 31.659 31.700 -0.005 0.000 0.789 216 L N -1.632 119.598 121.223 0.011 0.000 2.599 216 L HA 0.062 4.402 4.340 -0.001 0.000 0.230 216 L C 0.430 177.299 176.870 -0.002 0.000 1.141 216 L CA 0.249 55.092 54.840 0.005 0.000 0.877 216 L CB -0.579 41.487 42.059 0.011 0.000 1.009 216 L HN -0.050 nan 8.230 nan 0.000 0.447 217 K N 1.465 121.861 120.400 -0.006 0.000 3.035 217 K HA -0.197 4.123 4.320 -0.001 0.000 0.262 217 K C -0.206 176.382 176.600 -0.021 0.000 1.024 217 K CA 0.852 57.127 56.287 -0.021 0.000 0.748 217 K CB -1.625 30.861 32.500 -0.023 0.000 1.247 217 K HN 0.666 nan 8.250 nan 0.000 0.482 218 R N -1.383 119.107 120.500 -0.016 0.000 2.664 218 R HA 0.366 4.705 4.340 -0.001 0.000 0.266 218 R C -0.994 175.295 176.300 -0.018 0.000 1.046 218 R CA -1.020 55.070 56.100 -0.015 0.000 0.885 218 R CB 0.898 31.196 30.300 -0.002 0.000 1.254 218 R HN -0.175 nan 8.270 nan 0.000 0.465 219 N N 0.968 119.656 118.700 -0.021 0.000 2.525 219 N HA 0.151 4.891 4.740 -0.001 0.000 0.271 219 N C 0.349 175.866 175.510 0.013 0.000 1.194 219 N CA -0.212 52.827 53.050 -0.018 0.000 0.964 219 N CB 1.586 40.060 38.487 -0.022 0.000 1.126 219 N HN 0.484 nan 8.380 nan 0.000 0.452 220 V N -0.588 119.342 119.914 0.026 0.000 2.843 220 V HA 0.284 4.403 4.120 -0.001 0.000 0.305 220 V C 0.900 177.025 176.094 0.052 0.000 1.065 220 V CA -0.516 61.810 62.300 0.045 0.000 1.116 220 V CB 0.328 32.188 31.823 0.061 0.000 0.968 220 V HN 0.762 nan 8.190 nan 0.000 0.487 221 T N 1.550 116.138 114.554 0.056 0.000 2.943 221 T HA 0.541 4.891 4.350 -0.001 0.000 0.284 221 T C 1.193 175.938 174.700 0.075 0.000 1.015 221 T CA -0.131 62.008 62.100 0.065 0.000 1.042 221 T CB 1.494 70.400 68.868 0.062 0.000 1.055 221 T HN 1.046 nan 8.240 nan 0.000 0.500 222 I N -1.304 119.318 120.570 0.087 0.000 2.423 222 I HA -0.099 4.070 4.170 -0.001 0.000 0.254 222 I C 1.758 177.932 176.117 0.095 0.000 1.151 222 I CA 1.352 62.711 61.300 0.098 0.000 1.421 222 I CB -0.565 37.509 38.000 0.123 0.000 1.079 222 I HN 0.522 nan 8.210 nan 0.000 0.431 223 E N 1.551 121.806 120.200 0.092 0.000 2.077 223 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 223 E C 2.279 178.924 176.600 0.074 0.000 0.989 223 E CA 1.533 57.983 56.400 0.082 0.000 0.800 223 E CB -0.312 29.435 29.700 0.079 0.000 0.746 223 E HN 0.660 nan 8.360 nan 0.000 0.452 224 Q N -0.211 119.631 119.800 0.069 0.000 2.119 224 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 224 Q C 2.136 178.178 176.000 0.070 0.000 0.972 224 Q CA 1.274 57.115 55.803 0.063 0.000 0.847 224 Q CB 0.072 28.843 28.738 0.055 0.000 0.903 224 Q HN 0.159 nan 8.270 nan 0.000 0.433 225 V N 0.103 120.062 119.914 0.074 0.000 2.548 225 V HA -0.115 4.005 4.120 -0.001 0.000 0.249 225 V C 2.111 178.252 176.094 0.077 0.000 1.055 225 V CA 1.748 64.093 62.300 0.076 0.000 1.065 225 V CB -0.864 31.004 31.823 0.075 0.000 0.681 225 V HN 0.494 nan 8.190 nan 0.000 0.462 226 G N 0.197 109.041 108.800 0.073 0.000 2.402 226 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 226 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 226 G C 1.452 176.406 174.900 0.091 0.000 1.162 226 G CA 0.712 45.850 45.100 0.064 0.000 0.777 226 G HN 0.482 nan 8.290 nan 0.000 0.539 227 N N 1.280 120.044 118.700 0.108 0.000 2.120 227 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 227 N C 2.517 178.143 175.510 0.193 0.000 1.024 227 N CA 1.295 54.441 53.050 0.160 0.000 0.852 227 N CB -0.519 38.047 38.487 0.131 0.000 1.003 227 N HN 0.291 nan 8.380 nan 0.000 0.424 228 A N 0.483 123.388 122.820 0.143 0.000 1.908 228 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 228 A C 2.368 180.083 177.584 0.219 0.000 1.181 228 A CA 1.993 54.130 52.037 0.168 0.000 0.627 228 A CB -1.162 17.904 19.000 0.110 0.000 0.818 228 A HN 0.370 nan 8.150 nan 0.000 0.445 229 G N -0.640 108.251 108.800 0.152 0.000 2.404 229 G HA2 0.042 4.001 3.960 -0.001 0.000 0.215 229 G HA3 0.042 4.001 3.960 -0.001 0.000 0.215 229 G C 1.774 176.756 174.900 0.135 0.000 1.174 229 G CA 1.390 46.560 45.100 0.117 0.000 0.780 229 G HN 0.798 nan 8.290 nan 0.000 0.537 230 A N 0.688 123.615 122.820 0.179 0.000 1.908 230 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 230 A C 2.173 179.986 177.584 0.381 0.000 1.181 230 A CA 1.808 53.995 52.037 0.250 0.000 0.627 230 A CB -0.651 18.503 19.000 0.257 0.000 0.818 230 A HN 0.511 nan 8.150 nan 0.000 0.445 231 F N 0.642 120.713 119.950 0.202 0.000 2.069 231 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 231 F C 1.854 177.657 175.800 0.005 0.000 1.113 231 F CA 1.973 59.970 58.000 -0.005 0.000 1.214 231 F CB -0.445 38.500 39.000 -0.090 0.000 0.978 231 F HN 0.140 nan 8.300 nan 0.000 0.474 232 L N -0.012 121.087 121.223 -0.207 0.000 2.131 232 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 232 L C 2.382 179.135 176.870 -0.196 0.000 1.092 232 L CA 0.940 55.595 54.840 -0.307 0.000 0.759 232 L CB -0.632 41.395 42.059 -0.053 0.000 0.903 232 L HN 0.276 nan 8.230 nan 0.000 0.435 233 L N -0.840 120.339 121.223 -0.073 0.000 2.376 233 L HA -0.040 4.300 4.340 -0.001 0.000 0.219 233 L C 1.536 178.382 176.870 -0.039 0.000 1.133 233 L CA 0.051 54.874 54.840 -0.029 0.000 0.816 233 L CB -0.281 41.790 42.059 0.020 0.000 0.933 233 L HN 0.305 nan 8.230 nan 0.000 0.449 234 S N -2.006 113.658 115.700 -0.060 0.000 2.713 234 S HA 0.158 4.627 4.470 -0.001 0.000 0.283 234 S C 0.633 175.161 174.600 -0.119 0.000 1.161 234 S CA -0.787 57.404 58.200 -0.015 0.000 0.999 234 S CB 1.362 64.652 63.200 0.151 0.000 1.039 234 S HN 0.028 nan 8.310 nan 0.000 0.548 235 D N 0.650 121.018 120.400 -0.055 0.000 2.310 235 D HA 0.010 4.650 4.640 -0.001 0.000 0.212 235 D C 1.758 178.000 176.300 -0.096 0.000 0.965 235 D CA 0.571 54.530 54.000 -0.069 0.000 0.879 235 D CB -0.393 40.392 40.800 -0.024 0.000 0.921 235 D HN 0.489 nan 8.370 nan 0.000 0.510 236 L N 0.444 121.593 121.223 -0.123 0.000 2.129 236 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 236 L C 1.887 178.664 176.870 -0.156 0.000 1.087 236 L CA 1.110 55.890 54.840 -0.100 0.000 0.757 236 L CB -0.366 41.642 42.059 -0.084 0.000 0.896 236 L HN -0.023 nan 8.230 nan 0.000 0.434 237 A N -0.798 121.744 122.820 -0.462 0.000 2.507 237 A HA 0.123 4.442 4.320 -0.001 0.000 0.270 237 A C 1.990 179.429 177.584 -0.243 0.000 1.318 237 A CA 0.432 52.146 52.037 -0.538 0.000 0.924 237 A CB -0.286 18.075 19.000 -1.065 0.000 1.061 237 A HN 0.396 nan 8.150 nan 0.000 0.516 238 S N -1.149 114.463 115.700 -0.146 0.000 2.474 238 S HA -0.030 4.440 4.470 -0.001 0.000 0.235 238 S C 1.628 176.190 174.600 -0.063 0.000 0.997 238 S CA 1.191 59.336 58.200 -0.092 0.000 0.949 238 S CB -0.411 62.750 63.200 -0.065 0.000 0.766 238 S HN 0.621 nan 8.310 nan 0.000 0.517 239 G N 0.454 109.226 108.800 -0.048 0.000 2.985 239 G HA2 0.349 4.309 3.960 -0.001 0.000 0.209 239 G HA3 0.349 4.309 3.960 -0.001 0.000 0.209 239 G C 0.058 174.944 174.900 -0.022 0.000 1.165 239 G CA -0.014 45.072 45.100 -0.025 0.000 0.776 239 G HN 0.443 nan 8.290 nan 0.000 0.541 240 V N 0.490 120.379 119.914 -0.042 0.000 2.357 240 V HA 0.678 4.798 4.120 -0.001 0.000 0.284 240 V C -0.102 175.968 176.094 -0.041 0.000 1.018 240 V CA -0.423 61.859 62.300 -0.030 0.000 0.841 240 V CB 1.337 33.146 31.823 -0.024 0.000 0.991 240 V HN 0.092 nan 8.190 nan 0.000 0.437 241 T N 3.157 117.696 114.554 -0.025 0.000 2.853 241 T HA 0.599 4.949 4.350 -0.001 0.000 0.311 241 T C 0.230 174.921 174.700 -0.015 0.000 1.307 241 T CA 0.746 62.833 62.100 -0.021 0.000 1.019 241 T CB 1.607 70.459 68.868 -0.027 0.000 1.264 241 T HN 1.991 nan 8.240 nan 0.000 0.497 242 A N 1.476 124.292 122.820 -0.006 0.000 2.899 242 A HA -0.106 4.213 4.320 -0.001 0.000 0.257 242 A C 0.079 177.658 177.584 -0.009 0.000 1.335 242 A CA 1.818 53.850 52.037 -0.009 0.000 0.924 242 A CB -2.345 16.635 19.000 -0.033 0.000 1.105 242 A HN 0.897 nan 8.150 nan 0.000 0.765 243 E N -0.514 119.683 120.200 -0.005 0.000 2.204 243 E HA 0.629 4.979 4.350 -0.001 0.000 0.276 243 E C -0.449 176.133 176.600 -0.031 0.000 0.974 243 E CA -0.293 56.098 56.400 -0.016 0.000 0.815 243 E CB 1.560 31.258 29.700 -0.004 0.000 1.119 243 E HN 0.548 nan 8.360 nan 0.000 0.393 244 V N 5.834 125.705 119.914 -0.072 0.000 2.311 244 V HA 0.281 4.400 4.120 -0.001 0.000 0.275 244 V C -0.028 175.918 176.094 -0.247 0.000 1.022 244 V CA -0.492 61.725 62.300 -0.139 0.000 0.830 244 V CB 0.815 32.548 31.823 -0.149 0.000 1.012 244 V HN 0.798 nan 8.190 nan 0.000 0.452 245 M N 5.033 124.530 119.600 -0.172 0.000 2.144 245 M HA 0.478 4.957 4.480 -0.001 0.000 0.356 245 M C -0.548 175.644 176.300 -0.180 0.000 1.217 245 M CA -0.368 54.852 55.300 -0.134 0.000 1.087 245 M CB 0.536 33.138 32.600 0.004 0.000 1.609 245 M HN 0.710 nan 8.290 nan 0.000 0.467 246 H N 3.211 122.300 119.070 0.032 0.000 2.620 246 H HA 0.384 4.940 4.556 -0.001 0.000 0.313 246 H C -0.712 174.641 175.328 0.041 0.000 1.075 246 H CA -0.461 55.608 56.048 0.035 0.000 1.397 246 H CB 0.793 30.569 29.762 0.023 0.000 1.446 246 H HN 0.416 nan 8.280 nan 0.000 0.493 247 V N 3.961 123.971 119.914 0.160 0.000 2.315 247 V HA 0.138 4.258 4.120 -0.001 0.000 0.265 247 V C -0.345 175.823 176.094 0.123 0.000 1.019 247 V CA -0.484 61.885 62.300 0.115 0.000 0.824 247 V CB 0.456 32.333 31.823 0.089 0.000 1.072 247 V HN 1.014 nan 8.190 nan 0.000 0.448 248 D N 0.638 121.113 120.400 0.124 0.000 2.848 248 D HA 0.031 4.671 4.640 -0.001 0.000 0.303 248 D C 0.428 176.795 176.300 0.112 0.000 1.665 248 D CA 0.270 54.346 54.000 0.127 0.000 0.807 248 D CB 0.098 41.001 40.800 0.171 0.000 1.288 248 D HN 0.240 nan 8.370 nan 0.000 0.441 249 S N -0.283 115.466 115.700 0.081 0.000 3.445 249 S HA -0.068 4.402 4.470 -0.001 0.000 0.319 249 S C 1.504 176.147 174.600 0.071 0.000 1.209 249 S CA 1.569 59.806 58.200 0.063 0.000 0.934 249 S CB -1.727 61.503 63.200 0.049 0.000 0.999 249 S HN 1.632 nan 8.310 nan 0.000 0.582 250 G N -0.511 108.331 108.800 0.070 0.000 2.143 250 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.249 250 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.249 250 G C 0.384 175.299 174.900 0.026 0.000 0.981 250 G CA 0.573 45.692 45.100 0.032 0.000 0.665 250 G HN 0.806 nan 8.290 nan 0.000 0.528 251 F N 2.722 122.633 119.950 -0.065 0.000 2.171 251 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 251 F C 2.414 178.148 175.800 -0.109 0.000 1.090 251 F CA 2.077 60.037 58.000 -0.067 0.000 1.293 251 F CB -0.183 38.796 39.000 -0.035 0.000 1.013 251 F HN 0.434 nan 8.300 nan 0.000 0.486 252 N N 0.931 119.496 118.700 -0.225 0.000 2.364 252 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 252 N C 1.577 176.856 175.510 -0.385 0.000 1.022 252 N CA 1.356 54.166 53.050 -0.400 0.000 0.883 252 N CB -0.628 37.496 38.487 -0.606 0.000 0.965 252 N HN 0.364 nan 8.380 nan 0.000 0.438 253 A N 0.789 123.429 122.820 -0.300 0.000 2.275 253 A HA 0.286 4.605 4.320 -0.001 0.000 0.212 253 A C 1.035 178.501 177.584 -0.196 0.000 1.201 253 A CA 0.096 52.005 52.037 -0.215 0.000 0.843 253 A CB -0.114 18.799 19.000 -0.144 0.000 0.873 253 A HN 0.284 nan 8.150 nan 0.000 0.492 254 V N -3.616 116.139 119.914 -0.265 0.000 3.019 254 V HA 0.714 4.833 4.120 -0.001 0.000 0.317 254 V C -0.413 175.533 176.094 -0.247 0.000 1.094 254 V CA -0.899 61.268 62.300 -0.221 0.000 1.000 254 V CB 1.761 33.471 31.823 -0.188 0.000 1.060 254 V HN -0.065 nan 8.190 nan 0.000 0.443 255 V N 2.909 122.732 119.914 -0.153 0.000 2.288 255 V HA 0.602 4.721 4.120 -0.001 0.000 0.266 255 V C 1.117 177.174 176.094 -0.062 0.000 1.048 255 V CA 0.385 62.619 62.300 -0.109 0.000 0.842 255 V CB 0.149 31.932 31.823 -0.066 0.000 1.064 255 V HN 1.218 nan 8.190 nan 0.000 0.472 256 G N 2.458 111.235 108.800 -0.038 0.000 2.467 256 G HA2 0.489 4.448 3.960 -0.001 0.000 0.257 256 G HA3 0.489 4.448 3.960 -0.001 0.000 0.257 256 G C 1.018 176.020 174.900 0.169 0.000 1.227 256 G CA 0.431 45.555 45.100 0.039 0.000 0.835 256 G HN 1.488 nan 8.290 nan 0.000 0.556 257 G N 0.450 109.268 108.800 0.031 0.000 2.176 257 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.253 257 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.253 257 G C 0.514 175.470 174.900 0.093 0.000 0.979 257 G CA 0.703 45.871 45.100 0.114 0.000 0.641 257 G HN 0.770 nan 8.290 nan 0.000 0.530 258 M N 0.000 119.632 119.600 0.053 0.000 2.572 258 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 258 M CA 0.000 55.322 55.300 0.036 0.000 0.988 258 M CB 0.000 32.613 32.600 0.022 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411