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 3fin_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.066 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 3 V N 0.873 120.731 119.914 -0.093 0.000 3.524 3 V HA -0.112 4.004 4.120 -0.006 0.000 0.504 3 V C -0.631 175.394 176.094 -0.115 0.000 0.682 3 V CA 1.293 63.531 62.300 -0.104 0.000 2.055 3 V CB -0.349 31.431 31.823 -0.073 0.000 2.484 3 V HN 0.824 nan 8.190 nan 0.000 0.508 4 K N 3.947 124.256 120.400 -0.152 0.000 2.207 4 K HA 0.789 5.105 4.320 -0.006 0.000 0.255 4 K C -0.556 175.827 176.600 -0.361 0.000 0.941 4 K CA -1.041 55.096 56.287 -0.249 0.000 0.825 4 K CB 2.289 34.615 32.500 -0.290 0.000 1.119 4 K HN 0.465 nan 8.250 nan 0.000 0.430 5 K N 0.836 120.996 120.400 -0.399 0.000 2.393 5 K HA 0.643 4.960 4.320 -0.006 0.000 0.241 5 K C -1.092 175.115 176.600 -0.655 0.000 1.055 5 K CA -0.448 55.649 56.287 -0.316 0.000 0.951 5 K CB 0.679 33.126 32.500 -0.088 0.000 1.285 5 K HN 0.353 nan 8.250 nan 0.000 0.500 6 F N -0.196 119.774 119.950 0.032 0.000 2.619 6 F HA 0.406 4.930 4.527 -0.006 0.000 0.308 6 F C -0.304 175.512 175.800 0.027 0.000 1.097 6 F CA -1.109 56.925 58.000 0.057 0.000 0.953 6 F CB 1.451 40.442 39.000 -0.015 0.000 1.287 6 F HN 0.067 nan 8.300 nan 0.000 0.446 7 K N 3.035 123.618 120.400 0.305 0.000 2.355 7 K HA 0.179 4.495 4.320 -0.006 0.000 0.270 7 K C -2.007 174.659 176.600 0.110 0.000 1.003 7 K CA -1.390 55.017 56.287 0.200 0.000 0.957 7 K CB 0.405 33.044 32.500 0.233 0.000 0.939 7 K HN 0.267 nan 8.250 nan 0.000 0.482 8 P HA -0.110 nan 4.420 nan 0.000 0.290 8 P C -0.269 176.984 177.300 -0.077 0.000 1.584 8 P CA 0.372 63.394 63.100 -0.130 0.000 0.813 8 P CB -0.699 30.916 31.700 -0.142 0.000 1.775 9 Y N -1.335 118.957 120.300 -0.014 0.000 2.751 9 Y HA 0.174 4.721 4.550 -0.005 0.000 0.310 9 Y C 0.648 176.528 175.900 -0.034 0.000 1.176 9 Y CA -0.027 58.065 58.100 -0.015 0.000 1.360 9 Y CB -0.913 37.551 38.460 0.008 0.000 0.999 9 Y HN 0.107 nan 8.280 nan 0.000 0.532 10 T N -0.654 113.809 114.554 -0.150 0.000 3.128 10 T HA 0.299 4.645 4.350 -0.006 0.000 0.363 10 T C -3.302 171.272 174.700 -0.212 0.000 1.610 10 T CA -1.531 60.487 62.100 -0.137 0.000 1.126 10 T CB 1.938 70.722 68.868 -0.140 0.000 1.416 10 T HN -0.081 nan 8.240 nan 0.000 0.480 11 P HA 0.184 nan 4.420 nan 0.000 0.274 11 P C 0.854 178.036 177.300 -0.197 0.000 1.264 11 P CA 1.322 64.308 63.100 -0.190 0.000 0.795 11 P CB 0.526 32.154 31.700 -0.120 0.000 1.064 12 S N -1.524 114.071 115.700 -0.175 0.000 2.443 12 S HA -0.305 4.162 4.470 -0.006 0.000 0.241 12 S C 1.264 175.759 174.600 -0.175 0.000 1.257 12 S CA 1.670 59.799 58.200 -0.118 0.000 1.628 12 S CB -2.084 61.052 63.200 -0.108 0.000 2.116 12 S HN 0.726 nan 8.310 nan 0.000 0.638 13 R N 1.210 121.543 120.500 -0.278 0.000 2.509 13 R HA 0.390 4.726 4.340 -0.006 0.000 0.300 13 R C 1.836 177.940 176.300 -0.325 0.000 0.985 13 R CA 0.310 56.180 56.100 -0.384 0.000 1.092 13 R CB 0.162 30.095 30.300 -0.612 0.000 1.237 13 R HN 0.653 nan 8.270 nan 0.000 0.546 14 R N -1.160 119.136 120.500 -0.340 0.000 2.223 14 R HA 0.146 4.483 4.340 -0.006 0.000 0.198 14 R C 0.496 176.614 176.300 -0.303 0.000 0.984 14 R CA 1.319 57.183 56.100 -0.394 0.000 1.018 14 R CB -0.017 29.903 30.300 -0.633 0.000 0.945 14 R HN 0.223 nan 8.270 nan 0.000 0.479 15 F N -0.712 119.218 119.950 -0.033 0.000 2.637 15 F HA 0.332 4.855 4.527 -0.007 0.000 0.284 15 F C 1.136 176.946 175.800 0.016 0.000 1.105 15 F CA -0.942 57.051 58.000 -0.011 0.000 1.356 15 F CB 0.126 39.105 39.000 -0.035 0.000 1.096 15 F HN -0.073 nan 8.300 nan 0.000 0.616 16 M N 1.810 121.511 119.600 0.167 0.000 2.216 16 M HA -0.066 4.410 4.480 -0.006 0.000 0.328 16 M C -0.067 176.406 176.300 0.287 0.000 1.062 16 M CA 1.167 56.536 55.300 0.115 0.000 1.012 16 M CB 0.393 32.941 32.600 -0.086 0.000 1.622 16 M HN 0.086 nan 8.290 nan 0.000 0.448 17 T N 4.454 119.163 114.554 0.258 0.000 3.237 17 T HA 0.457 4.804 4.350 -0.006 0.000 0.319 17 T C -1.363 173.461 174.700 0.208 0.000 1.037 17 T CA -0.802 61.459 62.100 0.269 0.000 1.048 17 T CB 0.997 69.933 68.868 0.113 0.000 1.081 17 T HN 0.513 nan 8.240 nan 0.000 0.455 18 V N 4.569 124.635 119.914 0.253 0.000 2.644 18 V HA 0.814 4.931 4.120 -0.006 0.000 0.295 18 V C 1.088 177.163 176.094 -0.031 0.000 1.053 18 V CA -0.161 62.243 62.300 0.173 0.000 0.987 18 V CB 1.295 33.313 31.823 0.325 0.000 1.006 18 V HN 1.217 nan 8.190 nan 0.000 0.472 19 A N 4.182 126.924 122.820 -0.129 0.000 2.406 19 A HA 0.252 4.568 4.320 -0.006 0.000 0.243 19 A C 0.176 177.393 177.584 -0.610 0.000 1.082 19 A CA -0.148 51.703 52.037 -0.309 0.000 0.786 19 A CB 0.119 18.950 19.000 -0.282 0.000 1.029 19 A HN 0.907 nan 8.150 nan 0.000 0.495 20 D N 0.618 120.741 120.400 -0.462 0.000 2.198 20 D HA 0.355 4.992 4.640 -0.006 0.000 0.245 20 D C -1.158 174.880 176.300 -0.437 0.000 1.079 20 D CA -0.208 53.554 54.000 -0.397 0.000 0.854 20 D CB 0.549 41.252 40.800 -0.162 0.000 1.148 20 D HN 0.337 nan 8.370 nan 0.000 0.456 21 F N 2.599 122.596 119.950 0.079 0.000 2.975 21 F HA 0.087 4.611 4.527 -0.006 0.000 0.311 21 F C 2.052 177.888 175.800 0.059 0.000 1.239 21 F CA -0.724 57.330 58.000 0.091 0.000 1.282 21 F CB 0.413 39.483 39.000 0.117 0.000 1.071 21 F HN 0.320 nan 8.300 nan 0.000 0.516 22 S N -0.157 115.624 115.700 0.134 0.000 2.380 22 S HA -0.149 4.317 4.470 -0.006 0.000 0.213 22 S C 0.936 175.593 174.600 0.094 0.000 1.037 22 S CA 0.799 59.055 58.200 0.093 0.000 1.034 22 S CB -0.449 62.775 63.200 0.041 0.000 1.022 22 S HN 0.479 nan 8.310 nan 0.000 0.418 23 E N 1.436 121.681 120.200 0.074 0.000 2.261 23 E HA 0.253 4.600 4.350 -0.006 0.000 0.308 23 E C -0.713 175.936 176.600 0.083 0.000 1.400 23 E CA -0.154 56.283 56.400 0.061 0.000 1.542 23 E CB 0.031 29.753 29.700 0.036 0.000 1.369 23 E HN 0.332 nan 8.360 nan 0.000 0.493 24 I N 2.485 123.123 120.570 0.113 0.000 2.886 24 I HA 0.009 4.175 4.170 -0.006 0.000 0.311 24 I C 0.102 176.268 176.117 0.083 0.000 1.287 24 I CA -0.105 61.274 61.300 0.132 0.000 0.995 24 I CB -0.189 37.950 38.000 0.232 0.000 1.962 24 I HN 0.126 nan 8.210 nan 0.000 0.586 25 T N 4.302 118.887 114.554 0.051 0.000 1.850 25 T HA -0.236 4.111 4.350 -0.006 0.000 0.500 25 T C 0.652 175.364 174.700 0.020 0.000 1.020 25 T CA 0.393 62.507 62.100 0.023 0.000 2.773 25 T CB -0.388 68.481 68.868 0.002 0.000 1.382 25 T HN 0.583 nan 8.240 nan 0.000 0.375 26 K N 4.359 124.767 120.400 0.014 0.000 1.799 26 K HA 0.063 4.380 4.320 -0.006 0.000 0.215 26 K C 0.940 177.540 176.600 0.001 0.000 1.147 26 K CA 0.857 57.149 56.287 0.008 0.000 1.360 26 K CB -0.532 31.970 32.500 0.005 0.000 0.959 26 K HN 0.552 nan 8.250 nan 0.000 0.292 27 T N 0.080 114.636 114.554 0.003 0.000 3.431 27 T HA 0.094 4.441 4.350 -0.006 0.000 0.207 27 T C -0.030 174.668 174.700 -0.004 0.000 0.979 27 T CA 0.587 62.689 62.100 0.002 0.000 1.141 27 T CB 0.264 69.138 68.868 0.011 0.000 1.278 27 T HN 0.702 nan 8.240 nan 0.000 0.334 28 E N 0.027 120.223 120.200 -0.007 0.000 3.972 28 E HA -0.110 4.236 4.350 -0.006 0.000 0.180 28 E C -2.171 174.414 176.600 -0.025 0.000 1.132 28 E CA 0.795 57.171 56.400 -0.040 0.000 2.479 28 E CB -2.284 27.383 29.700 -0.055 0.000 1.716 28 E HN 0.504 nan 8.360 nan 0.000 0.480 29 P HA 0.123 nan 4.420 nan 0.000 0.276 29 P C -0.437 176.889 177.300 0.042 0.000 1.235 29 P CA 0.370 63.472 63.100 0.004 0.000 0.772 29 P CB 0.709 32.410 31.700 0.002 0.000 0.871 30 E N 2.019 122.252 120.200 0.055 0.000 2.418 30 E HA -0.017 4.330 4.350 -0.006 0.000 0.261 30 E C 0.194 176.874 176.600 0.135 0.000 1.070 30 E CA 0.022 56.494 56.400 0.120 0.000 0.931 30 E CB 0.462 30.200 29.700 0.063 0.000 0.954 30 E HN 0.339 nan 8.360 nan 0.000 0.439 31 K N 1.621 122.164 120.400 0.239 0.000 2.219 31 K HA 0.066 4.383 4.320 -0.006 0.000 0.280 31 K C 0.128 176.822 176.600 0.157 0.000 1.104 31 K CA -0.064 56.319 56.287 0.160 0.000 0.925 31 K CB 0.184 32.746 32.500 0.104 0.000 1.261 31 K HN 0.402 nan 8.250 nan 0.000 0.445 32 S N 3.983 119.735 115.700 0.087 0.000 2.586 32 S HA 0.054 4.520 4.470 -0.006 0.000 0.256 32 S C 0.906 175.544 174.600 0.062 0.000 1.392 32 S CA 0.781 59.018 58.200 0.061 0.000 0.983 32 S CB -0.020 63.201 63.200 0.036 0.000 0.897 32 S HN 0.719 nan 8.310 nan 0.000 0.566 33 L N -1.128 120.122 121.223 0.045 0.000 4.852 33 L HA -0.193 4.144 4.340 -0.006 0.000 0.053 33 L C 0.860 177.762 176.870 0.053 0.000 3.733 33 L CA 1.118 55.981 54.840 0.037 0.000 1.057 33 L CB -1.897 40.178 42.059 0.027 0.000 3.286 33 L HN 0.596 nan 8.230 nan 0.000 1.038 34 V N 3.687 123.649 119.914 0.080 0.000 2.180 34 V HA 0.267 4.384 4.120 -0.006 0.000 0.238 34 V C 0.308 176.494 176.094 0.153 0.000 1.337 34 V CA 1.021 63.389 62.300 0.114 0.000 1.338 34 V CB -1.493 30.417 31.823 0.144 0.000 1.431 34 V HN 0.496 nan 8.190 nan 0.000 0.498 35 K N 4.236 124.663 120.400 0.047 0.000 7.654 35 K HA -0.080 4.236 4.320 -0.006 0.000 0.627 35 K C -2.918 173.687 176.600 0.008 0.000 2.541 35 K CA 0.162 56.423 56.287 -0.043 0.000 1.972 35 K CB -0.878 31.456 32.500 -0.277 0.000 2.454 35 K HN 0.474 nan 8.250 nan 0.000 0.316 36 P HA 0.650 nan 4.420 nan 0.000 0.295 36 P C -1.051 176.281 177.300 0.054 0.000 1.303 36 P CA -0.834 62.263 63.100 -0.006 0.000 0.907 36 P CB 1.455 33.135 31.700 -0.033 0.000 1.322 37 L N -1.348 119.941 121.223 0.110 0.000 2.327 37 L HA 0.564 4.901 4.340 -0.006 0.000 0.258 37 L C 0.552 177.472 176.870 0.082 0.000 1.024 37 L CA -1.283 53.607 54.840 0.084 0.000 0.825 37 L CB 1.775 43.880 42.059 0.078 0.000 1.386 37 L HN 0.338 nan 8.230 nan 0.000 0.417 38 K N 2.008 122.436 120.400 0.047 0.000 2.489 38 K HA 0.050 4.366 4.320 -0.006 0.000 0.278 38 K C -0.533 176.091 176.600 0.040 0.000 1.000 38 K CA 0.051 56.363 56.287 0.042 0.000 1.012 38 K CB 0.644 33.158 32.500 0.024 0.000 0.903 38 K HN 0.511 nan 8.250 nan 0.000 0.485 39 K N 3.302 123.735 120.400 0.057 0.000 2.265 39 K HA 0.143 4.459 4.320 -0.006 0.000 0.267 39 K C -1.129 175.483 176.600 0.021 0.000 0.994 39 K CA -0.500 55.808 56.287 0.036 0.000 0.860 39 K CB 1.218 33.784 32.500 0.110 0.000 1.099 39 K HN 0.508 nan 8.250 nan 0.000 0.448 40 T N 3.020 117.568 114.554 -0.008 0.000 2.743 40 T HA 0.168 4.515 4.350 -0.006 0.000 0.290 40 T C 0.451 175.158 174.700 0.012 0.000 0.908 40 T CA -0.447 61.654 62.100 0.001 0.000 1.092 40 T CB 0.882 69.742 68.868 -0.012 0.000 0.882 40 T HN 0.709 nan 8.240 nan 0.000 0.531 41 G N 1.314 110.131 108.800 0.027 0.000 2.537 41 G HA2 0.605 4.562 3.960 -0.006 0.000 0.273 41 G HA3 0.605 4.562 3.960 -0.006 0.000 0.273 41 G C 0.113 175.030 174.900 0.029 0.000 1.189 41 G CA -0.449 44.674 45.100 0.038 0.000 0.881 41 G HN 1.038 nan 8.290 nan 0.000 0.535 42 G N 0.041 108.862 108.800 0.034 0.000 2.163 42 G HA2 0.338 4.294 3.960 -0.006 0.000 0.191 42 G HA3 0.338 4.294 3.960 -0.006 0.000 0.191 42 G C 0.204 175.122 174.900 0.029 0.000 1.517 42 G CA -0.279 44.837 45.100 0.027 0.000 1.024 42 G HN 0.868 nan 8.290 nan 0.000 0.664 43 R N 0.975 121.495 120.500 0.033 0.000 2.307 43 R HA 0.111 4.447 4.340 -0.006 0.000 0.199 43 R C 0.731 177.043 176.300 0.020 0.000 1.000 43 R CA 0.540 56.661 56.100 0.034 0.000 1.023 43 R CB -0.208 30.116 30.300 0.041 0.000 0.908 43 R HN 0.557 nan 8.270 nan 0.000 0.473 44 N N 0.767 119.475 118.700 0.013 0.000 2.292 44 N HA 0.101 4.838 4.740 -0.006 0.000 0.303 44 N C -0.530 174.982 175.510 0.003 0.000 1.140 44 N CA -0.692 52.361 53.050 0.005 0.000 0.788 44 N CB 1.100 39.588 38.487 0.002 0.000 1.361 44 N HN 0.027 nan 8.380 nan 0.000 0.489 45 N N 1.630 120.329 118.700 -0.002 0.000 2.075 45 N HA -0.122 4.614 4.740 -0.006 0.000 0.192 45 N C -0.468 175.039 175.510 -0.005 0.000 1.081 45 N CA 0.936 53.983 53.050 -0.005 0.000 0.985 45 N CB -0.703 37.778 38.487 -0.010 0.000 1.154 45 N HN 0.708 nan 8.380 nan 0.000 0.484 46 Q N -0.113 119.683 119.800 -0.007 0.000 2.560 46 Q HA 0.581 4.918 4.340 -0.006 0.000 0.238 46 Q C 0.001 175.998 176.000 -0.005 0.000 1.079 46 Q CA -0.184 55.615 55.803 -0.006 0.000 0.866 46 Q CB 1.034 29.768 28.738 -0.007 0.000 1.153 46 Q HN 0.837 nan 8.270 nan 0.000 0.530 47 G N 1.206 110.004 108.800 -0.003 0.000 2.222 47 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.218 47 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.218 47 G C -0.454 174.445 174.900 -0.002 0.000 1.450 47 G CA -0.930 44.169 45.100 -0.002 0.000 1.361 47 G HN 0.355 nan 8.290 nan 0.000 0.474 48 R N 1.605 122.104 120.500 -0.002 0.000 2.738 48 R HA 0.550 4.886 4.340 -0.006 0.000 0.275 48 R C 1.018 177.317 176.300 -0.003 0.000 1.121 48 R CA 0.092 56.190 56.100 -0.002 0.000 1.207 48 R CB -0.500 29.801 30.300 0.001 0.000 1.141 48 R HN 1.047 nan 8.270 nan 0.000 0.571 49 I N -1.983 118.584 120.570 -0.005 0.000 2.440 49 I HA 0.297 4.463 4.170 -0.006 0.000 0.294 49 I C 0.780 176.898 176.117 0.002 0.000 0.995 49 I CA -0.452 60.844 61.300 -0.007 0.000 1.306 49 I CB 1.799 39.785 38.000 -0.024 0.000 1.407 49 I HN 0.687 nan 8.210 nan 0.000 0.501 50 T N 1.694 116.250 114.554 0.004 0.000 3.003 50 T HA 0.308 4.655 4.350 -0.006 0.000 0.261 50 T C 0.302 175.014 174.700 0.020 0.000 1.003 50 T CA -0.094 62.007 62.100 0.002 0.000 0.917 50 T CB 0.083 68.942 68.868 -0.016 0.000 1.084 50 T HN 0.429 nan 8.240 nan 0.000 0.522 51 V N 2.400 122.333 119.914 0.032 0.000 2.447 51 V HA 0.499 4.615 4.120 -0.006 0.000 0.292 51 V C -0.171 175.947 176.094 0.039 0.000 1.021 51 V CA -1.270 61.069 62.300 0.066 0.000 0.850 51 V CB 1.405 33.271 31.823 0.071 0.000 1.005 51 V HN 0.295 nan 8.190 nan 0.000 0.426 52 R N 3.012 123.523 120.500 0.018 0.000 2.827 52 R HA 0.365 4.702 4.340 -0.006 0.000 0.269 52 R C 0.247 176.510 176.300 -0.062 0.000 1.048 52 R CA -0.147 55.799 56.100 -0.256 0.000 1.173 52 R CB -0.017 29.893 30.300 -0.650 0.000 1.070 52 R HN 0.619 nan 8.270 nan 0.000 0.498 53 F N -1.727 118.226 119.950 0.004 0.000 3.069 53 F HA -0.295 4.229 4.527 -0.006 0.000 0.285 53 F C 0.130 175.963 175.800 0.055 0.000 0.827 53 F CA 0.659 58.671 58.000 0.020 0.000 1.108 53 F CB -1.314 37.687 39.000 0.002 0.000 1.252 53 F HN 0.394 nan 8.300 nan 0.000 0.483 54 R N 0.654 121.254 120.500 0.165 0.000 2.720 54 R HA 0.893 5.230 4.340 -0.006 0.000 0.272 54 R C 0.632 176.998 176.300 0.110 0.000 0.991 54 R CA -0.246 55.938 56.100 0.141 0.000 1.010 54 R CB 1.468 31.835 30.300 0.112 0.000 1.141 54 R HN 0.408 nan 8.270 nan 0.000 0.494 55 G N -1.015 107.850 108.800 0.109 0.000 2.333 55 G HA2 0.377 4.333 3.960 -0.006 0.000 0.330 55 G HA3 0.377 4.333 3.960 -0.006 0.000 0.330 55 G C -0.176 174.785 174.900 0.102 0.000 1.465 55 G CA 0.255 45.410 45.100 0.092 0.000 0.996 55 G HN 0.854 nan 8.290 nan 0.000 0.655 56 G N -0.885 107.968 108.800 0.089 0.000 2.697 56 G HA2 0.468 4.424 3.960 -0.006 0.000 0.240 56 G HA3 0.468 4.424 3.960 -0.006 0.000 0.240 56 G C 1.374 176.345 174.900 0.118 0.000 1.346 56 G CA 1.348 46.505 45.100 0.095 0.000 0.887 56 G HN 3.207 nan 8.290 nan 0.000 0.569 57 G N -2.393 106.492 108.800 0.141 0.000 2.742 57 G HA2 0.423 4.380 3.960 -0.006 0.000 0.686 57 G HA3 0.423 4.380 3.960 -0.006 0.000 0.686 57 G C -0.318 174.690 174.900 0.180 0.000 1.220 57 G CA 0.555 45.763 45.100 0.180 0.000 0.783 57 G HN 2.128 nan 8.290 nan 0.000 0.646 58 H N 0.903 120.025 119.070 0.086 0.000 2.948 58 H HA 0.399 4.952 4.556 -0.006 0.000 0.351 58 H C 1.185 176.535 175.328 0.036 0.000 1.079 58 H CA 0.539 56.605 56.048 0.030 0.000 1.407 58 H CB 0.597 30.360 29.762 0.002 0.000 1.373 58 H HN 0.745 nan 8.280 nan 0.000 0.605 59 K N 2.369 123.004 120.400 0.391 0.000 2.508 59 K HA -0.021 4.296 4.320 -0.006 0.000 0.273 59 K C -0.567 176.193 176.600 0.267 0.000 0.964 59 K CA 0.372 56.824 56.287 0.276 0.000 0.948 59 K CB 0.441 33.057 32.500 0.193 0.000 0.917 59 K HN 0.722 nan 8.250 nan 0.000 0.512 60 R N 3.743 124.327 120.500 0.140 0.000 2.585 60 R HA 0.245 4.581 4.340 -0.006 0.000 0.288 60 R C -1.758 174.593 176.300 0.084 0.000 1.194 60 R CA -0.721 55.434 56.100 0.091 0.000 1.006 60 R CB 0.490 30.849 30.300 0.098 0.000 1.229 60 R HN 0.486 nan 8.270 nan 0.000 0.412 61 L N 4.368 125.625 121.223 0.057 0.000 2.349 61 L HA 0.309 4.646 4.340 -0.006 0.000 0.275 61 L C -0.721 176.189 176.870 0.066 0.000 1.115 61 L CA -0.120 54.756 54.840 0.059 0.000 0.820 61 L CB 0.661 42.735 42.059 0.025 0.000 1.135 61 L HN 0.530 nan 8.230 nan 0.000 0.445 62 Y N 4.391 124.674 120.300 -0.027 0.000 2.313 62 Y HA 0.476 5.023 4.550 -0.006 0.000 0.332 62 Y C -0.095 175.746 175.900 -0.098 0.000 1.071 62 Y CA -0.489 57.580 58.100 -0.051 0.000 1.169 62 Y CB 0.527 38.964 38.460 -0.038 0.000 1.192 62 Y HN 0.552 nan 8.280 nan 0.000 0.487 63 R N 7.204 127.125 120.500 -0.965 0.000 2.229 63 R HA 0.331 4.667 4.340 -0.006 0.000 0.328 63 R C -0.463 175.110 176.300 -1.211 0.000 1.009 63 R CA -0.712 54.867 56.100 -0.869 0.000 0.864 63 R CB 1.073 30.906 30.300 -0.779 0.000 1.085 63 R HN 0.822 nan 8.270 nan 0.000 0.453 64 I N 6.046 126.303 120.570 -0.522 0.000 2.311 64 I HA 0.092 4.259 4.170 -0.006 0.000 0.297 64 I C 0.122 176.090 176.117 -0.248 0.000 1.131 64 I CA -0.527 60.699 61.300 -0.123 0.000 1.289 64 I CB -0.019 38.037 38.000 0.094 0.000 1.446 64 I HN 0.541 nan 8.210 nan 0.000 0.524 65 I N 4.856 125.202 120.570 -0.373 0.000 2.886 65 I HA 0.421 4.587 4.170 -0.006 0.000 0.299 65 I C -0.457 175.399 176.117 -0.435 0.000 1.044 65 I CA -0.336 60.709 61.300 -0.424 0.000 1.310 65 I CB 0.964 38.584 38.000 -0.633 0.000 1.441 65 I HN 0.519 nan 8.210 nan 0.000 0.578 66 D N 2.691 122.904 120.400 -0.312 0.000 2.317 66 D HA 0.325 4.961 4.640 -0.006 0.000 0.234 66 D C -0.092 176.108 176.300 -0.166 0.000 1.112 66 D CA -0.110 53.762 54.000 -0.213 0.000 0.840 66 D CB 0.265 41.008 40.800 -0.094 0.000 1.078 66 D HN 0.478 nan 8.370 nan 0.000 0.486 67 F N 2.051 121.937 119.950 -0.107 0.000 2.712 67 F HA 0.127 4.650 4.527 -0.006 0.000 0.297 67 F C 0.830 176.501 175.800 -0.215 0.000 1.114 67 F CA -0.486 57.450 58.000 -0.106 0.000 1.305 67 F CB 0.577 39.548 39.000 -0.048 0.000 1.086 67 F HN 0.202 nan 8.300 nan 0.000 0.599 68 K N 0.907 121.162 120.400 -0.241 0.000 2.293 68 K HA 0.381 4.697 4.320 -0.006 0.000 0.267 68 K C 0.161 176.213 176.600 -0.913 0.000 1.010 68 K CA -0.642 55.147 56.287 -0.830 0.000 0.875 68 K CB 1.941 33.674 32.500 -1.279 0.000 1.106 68 K HN -0.014 nan 8.250 nan 0.000 0.450 69 R N 2.114 122.192 120.500 -0.703 0.000 2.362 69 R HA 0.049 4.386 4.340 -0.006 0.000 0.227 69 R C 0.385 176.410 176.300 -0.459 0.000 0.905 69 R CA 0.022 55.847 56.100 -0.459 0.000 1.067 69 R CB 0.156 30.370 30.300 -0.144 0.000 1.078 69 R HN 0.915 nan 8.270 nan 0.000 0.516 70 W N 0.309 121.368 121.300 -0.401 0.000 2.595 70 W HA 0.042 4.698 4.660 -0.006 0.000 0.257 70 W C 0.723 177.129 176.519 -0.189 0.000 1.267 70 W CA 0.048 57.167 57.345 -0.377 0.000 1.300 70 W CB -0.315 28.867 29.460 -0.462 0.000 1.120 70 W HN -0.107 nan 8.180 nan 0.000 0.618 71 D N 1.752 121.923 120.400 -0.382 0.000 2.191 71 D HA -0.211 4.425 4.640 -0.006 0.000 0.190 71 D C 1.022 177.268 176.300 -0.091 0.000 1.007 71 D CA 1.771 55.673 54.000 -0.164 0.000 0.865 71 D CB -0.367 40.258 40.800 -0.292 0.000 0.929 71 D HN 0.202 nan 8.370 nan 0.000 0.447 72 K N 1.280 121.590 120.400 -0.150 0.000 3.045 72 K HA 0.211 4.528 4.320 -0.006 0.000 0.214 72 K C -0.477 176.141 176.600 0.029 0.000 1.213 72 K CA -0.295 55.922 56.287 -0.116 0.000 1.111 72 K CB 0.923 33.203 32.500 -0.367 0.000 1.454 72 K HN 0.016 nan 8.250 nan 0.000 0.498 73 V N -1.394 118.557 119.914 0.062 0.000 2.673 73 V HA 0.326 4.443 4.120 -0.006 0.000 0.303 73 V C 1.507 177.654 176.094 0.088 0.000 1.046 73 V CA 0.426 62.786 62.300 0.099 0.000 1.126 73 V CB 0.353 32.245 31.823 0.114 0.000 0.934 73 V HN 0.802 nan 8.190 nan 0.000 0.487 74 G N 3.546 112.405 108.800 0.098 0.000 2.396 74 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.242 74 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.242 74 G C 0.118 175.074 174.900 0.093 0.000 1.069 74 G CA 0.192 45.341 45.100 0.082 0.000 0.633 74 G HN 0.760 nan 8.290 nan 0.000 0.517 75 I N 3.995 124.636 120.570 0.117 0.000 2.517 75 I HA 0.291 4.457 4.170 -0.006 0.000 0.285 75 I C -1.429 174.813 176.117 0.208 0.000 1.106 75 I CA -2.729 58.665 61.300 0.157 0.000 1.402 75 I CB 0.082 38.186 38.000 0.174 0.000 1.399 75 I HN 0.106 nan 8.210 nan 0.000 0.535 76 P HA 0.520 nan 4.420 nan 0.000 0.279 76 P C -1.124 176.163 177.300 -0.021 0.000 1.252 76 P CA -0.465 62.663 63.100 0.047 0.000 0.811 76 P CB 2.203 33.921 31.700 0.029 0.000 1.035 77 A N 1.186 123.886 122.820 -0.200 0.000 2.574 77 A HA 0.544 4.861 4.320 -0.006 0.000 0.297 77 A C -0.945 176.486 177.584 -0.255 0.000 1.062 77 A CA -0.775 51.039 52.037 -0.371 0.000 0.686 77 A CB 1.463 19.750 19.000 -1.189 0.000 1.285 77 A HN 0.527 nan 8.150 nan 0.000 0.403 78 K N 1.822 122.116 120.400 -0.177 0.000 2.185 78 K HA 0.543 4.859 4.320 -0.006 0.000 0.269 78 K C -0.873 175.617 176.600 -0.184 0.000 0.987 78 K CA -0.479 55.723 56.287 -0.142 0.000 0.865 78 K CB 1.259 33.703 32.500 -0.094 0.000 1.090 78 K HN 0.455 nan 8.250 nan 0.000 0.450 79 V N 4.989 124.805 119.914 -0.163 0.000 2.400 79 V HA -0.018 4.098 4.120 -0.006 0.000 0.263 79 V C 1.213 177.177 176.094 -0.216 0.000 1.026 79 V CA 0.465 62.663 62.300 -0.169 0.000 1.077 79 V CB 0.060 31.817 31.823 -0.111 0.000 1.054 79 V HN 0.967 nan 8.190 nan 0.000 0.477 80 A N 4.251 126.864 122.820 -0.345 0.000 2.067 80 A HA 0.619 4.936 4.320 -0.006 0.000 0.217 80 A C 1.066 178.479 177.584 -0.285 0.000 1.156 80 A CA 1.065 52.818 52.037 -0.473 0.000 0.683 80 A CB 0.087 18.395 19.000 -1.154 0.000 0.808 80 A HN 1.349 nan 8.150 nan 0.000 0.455 81 A N -1.530 121.164 122.820 -0.210 0.000 2.522 81 A HA 0.551 4.867 4.320 -0.006 0.000 0.294 81 A C -1.346 176.189 177.584 -0.081 0.000 1.001 81 A CA -0.537 51.427 52.037 -0.122 0.000 0.642 81 A CB 0.051 18.987 19.000 -0.107 0.000 1.326 81 A HN 0.266 nan 8.150 nan 0.000 0.435 82 I N 2.285 122.839 120.570 -0.027 0.000 2.503 82 I HA 0.228 4.395 4.170 -0.006 0.000 0.277 82 I C 0.224 176.376 176.117 0.058 0.000 1.078 82 I CA -0.102 61.206 61.300 0.014 0.000 1.184 82 I CB 0.882 38.893 38.000 0.018 0.000 1.353 82 I HN 0.746 nan 8.210 nan 0.000 0.490 83 E N 3.897 124.152 120.200 0.093 0.000 2.622 83 E HA 0.214 4.560 4.350 -0.006 0.000 0.255 83 E C -1.028 175.678 176.600 0.176 0.000 1.313 83 E CA -0.580 55.907 56.400 0.145 0.000 1.011 83 E CB 1.235 31.054 29.700 0.199 0.000 1.173 83 E HN 0.417 nan 8.360 nan 0.000 0.601 84 Y N 0.752 121.072 120.300 0.034 0.000 2.330 84 Y HA 0.185 4.732 4.550 -0.006 0.000 0.336 84 Y C -0.898 174.989 175.900 -0.022 0.000 1.036 84 Y CA -0.740 57.369 58.100 0.015 0.000 1.125 84 Y CB 1.245 39.683 38.460 -0.036 0.000 1.194 84 Y HN 0.318 nan 8.280 nan 0.000 0.469 85 D N 8.523 128.815 120.400 -0.180 0.000 2.425 85 D HA 0.256 4.893 4.640 -0.006 0.000 0.240 85 D C -2.056 174.132 176.300 -0.188 0.000 1.080 85 D CA -2.594 51.332 54.000 -0.124 0.000 0.836 85 D CB 2.260 42.947 40.800 -0.189 0.000 1.125 85 D HN 0.386 nan 8.370 nan 0.000 0.525 86 P HA -0.015 nan 4.420 nan 0.000 0.234 86 P C 0.114 177.438 177.300 0.041 0.000 1.167 86 P CA 0.460 63.648 63.100 0.147 0.000 0.763 86 P CB 0.471 32.272 31.700 0.167 0.000 0.835 87 N N 0.422 119.109 118.700 -0.021 0.000 2.203 87 N HA 0.081 4.817 4.740 -0.006 0.000 0.207 87 N C 0.468 175.981 175.510 0.005 0.000 1.130 87 N CA 0.027 53.090 53.050 0.022 0.000 0.861 87 N CB 0.762 39.282 38.487 0.056 0.000 1.005 87 N HN 0.403 nan 8.380 nan 0.000 0.507 88 R N -0.905 119.560 120.500 -0.059 0.000 2.594 88 R HA 0.288 4.624 4.340 -0.006 0.000 0.265 88 R C 0.661 176.869 176.300 -0.153 0.000 1.070 88 R CA -0.569 55.492 56.100 -0.066 0.000 0.909 88 R CB 0.583 30.863 30.300 -0.034 0.000 1.243 88 R HN -0.133 nan 8.270 nan 0.000 0.455 89 S N 1.558 117.137 115.700 -0.202 0.000 2.359 89 S HA -0.148 4.318 4.470 -0.006 0.000 0.224 89 S C 1.196 175.607 174.600 -0.316 0.000 1.035 89 S CA 0.800 58.739 58.200 -0.435 0.000 1.018 89 S CB -0.375 62.420 63.200 -0.674 0.000 0.876 89 S HN 0.803 nan 8.310 nan 0.000 0.448 90 A N 3.031 125.739 122.820 -0.187 0.000 2.440 90 A HA 0.447 4.764 4.320 -0.006 0.000 0.251 90 A C 0.733 178.249 177.584 -0.113 0.000 1.089 90 A CA -0.645 51.321 52.037 -0.118 0.000 0.779 90 A CB 0.177 19.148 19.000 -0.049 0.000 1.022 90 A HN 0.484 nan 8.150 nan 0.000 0.492 91 R N 0.161 120.607 120.500 -0.090 0.000 2.738 91 R HA 0.417 4.754 4.340 -0.006 0.000 0.275 91 R C -0.312 175.974 176.300 -0.023 0.000 1.121 91 R CA -0.289 55.764 56.100 -0.077 0.000 1.207 91 R CB 0.111 30.400 30.300 -0.018 0.000 1.141 91 R HN 0.747 nan 8.270 nan 0.000 0.571 92 I N -3.013 117.566 120.570 0.016 0.000 3.002 92 I HA 0.698 4.864 4.170 -0.006 0.000 0.310 92 I C -0.925 175.256 176.117 0.107 0.000 1.087 92 I CA -1.413 59.930 61.300 0.072 0.000 1.017 92 I CB 1.973 40.026 38.000 0.088 0.000 1.226 92 I HN 0.579 nan 8.210 nan 0.000 0.443 93 A N 4.397 127.278 122.820 0.102 0.000 2.356 93 A HA 0.790 5.106 4.320 -0.006 0.000 0.310 93 A C -0.920 176.646 177.584 -0.030 0.000 1.075 93 A CA -0.660 51.393 52.037 0.027 0.000 0.746 93 A CB 1.245 20.246 19.000 0.002 0.000 1.221 93 A HN 1.043 nan 8.150 nan 0.000 0.443 94 L N 3.277 124.374 121.223 -0.211 0.000 2.344 94 L HA 0.948 5.285 4.340 -0.006 0.000 0.272 94 L C -1.514 175.207 176.870 -0.248 0.000 1.035 94 L CA -0.666 53.887 54.840 -0.479 0.000 0.807 94 L CB 1.015 42.518 42.059 -0.927 0.000 1.237 94 L HN 0.703 nan 8.230 nan 0.000 0.442 95 L N 1.371 122.503 121.223 -0.151 0.000 2.482 95 L HA 0.524 4.860 4.340 -0.006 0.000 0.263 95 L C -0.922 175.992 176.870 0.073 0.000 0.957 95 L CA -0.726 54.042 54.840 -0.119 0.000 0.836 95 L CB 1.309 43.250 42.059 -0.197 0.000 1.324 95 L HN 0.451 nan 8.230 nan 0.000 0.406 96 H N 2.012 121.003 119.070 -0.131 0.000 2.846 96 H HA 0.400 4.952 4.556 -0.006 0.000 0.278 96 H C -0.918 174.370 175.328 -0.066 0.000 1.117 96 H CA -0.507 55.507 56.048 -0.057 0.000 1.406 96 H CB -0.063 29.670 29.762 -0.049 0.000 1.445 96 H HN 0.522 nan 8.280 nan 0.000 0.469 97 Y N 1.472 121.808 120.300 0.061 0.000 2.397 97 Y HA -0.085 4.461 4.550 -0.006 0.000 0.335 97 Y C 1.791 177.705 175.900 0.023 0.000 1.213 97 Y CA -0.103 58.013 58.100 0.027 0.000 1.391 97 Y CB 0.754 39.215 38.460 0.002 0.000 1.293 97 Y HN 0.368 nan 8.280 nan 0.000 0.557 98 V N 1.318 121.325 119.914 0.155 0.000 2.380 98 V HA -0.331 3.785 4.120 -0.006 0.000 0.251 98 V C 1.946 178.095 176.094 0.092 0.000 1.063 98 V CA 2.209 64.566 62.300 0.095 0.000 1.055 98 V CB -0.472 31.396 31.823 0.075 0.000 0.657 98 V HN 0.857 nan 8.190 nan 0.000 0.455 99 D N 0.402 120.876 120.400 0.123 0.000 2.280 99 D HA -0.134 4.502 4.640 -0.006 0.000 0.206 99 D C 1.750 178.075 176.300 0.041 0.000 0.988 99 D CA 1.605 55.647 54.000 0.069 0.000 0.886 99 D CB -0.327 40.501 40.800 0.048 0.000 0.914 99 D HN 0.619 nan 8.370 nan 0.000 0.473 100 G N 0.102 108.938 108.800 0.059 0.000 2.176 100 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.232 100 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.232 100 G C 0.161 175.055 174.900 -0.009 0.000 0.986 100 G CA 0.336 45.443 45.100 0.011 0.000 0.643 100 G HN 0.564 nan 8.290 nan 0.000 0.522 101 E N 0.547 120.765 120.200 0.030 0.000 2.248 101 E HA 0.676 5.023 4.350 -0.006 0.000 0.272 101 E C 0.020 176.672 176.600 0.087 0.000 1.008 101 E CA -0.774 55.627 56.400 0.003 0.000 0.856 101 E CB 0.689 30.345 29.700 -0.073 0.000 1.120 101 E HN 0.284 nan 8.360 nan 0.000 0.397 102 K N 2.921 123.342 120.400 0.034 0.000 2.318 102 K HA 0.607 4.923 4.320 -0.006 0.000 0.249 102 K C -0.537 176.120 176.600 0.094 0.000 0.942 102 K CA -0.863 55.466 56.287 0.069 0.000 0.808 102 K CB 1.984 34.445 32.500 -0.066 0.000 1.189 102 K HN 0.465 nan 8.250 nan 0.000 0.428 103 R N 1.108 121.676 120.500 0.114 0.000 2.741 103 R HA 0.343 4.679 4.340 -0.006 0.000 0.274 103 R C -1.392 174.944 176.300 0.060 0.000 1.029 103 R CA -1.016 55.160 56.100 0.128 0.000 0.880 103 R CB 0.635 31.030 30.300 0.160 0.000 1.264 103 R HN 0.441 nan 8.270 nan 0.000 0.465 104 Y N 0.295 120.589 120.300 -0.010 0.000 2.549 104 Y HA 0.727 5.273 4.550 -0.006 0.000 0.339 104 Y C 0.076 175.940 175.900 -0.061 0.000 1.053 104 Y CA -0.998 57.079 58.100 -0.040 0.000 1.105 104 Y CB 1.924 40.332 38.460 -0.086 0.000 1.258 104 Y HN 0.486 nan 8.280 nan 0.000 0.478 105 I N 2.736 123.387 120.570 0.135 0.000 2.692 105 I HA 0.348 4.514 4.170 -0.006 0.000 0.293 105 I C -1.174 175.005 176.117 0.104 0.000 1.200 105 I CA -1.092 60.258 61.300 0.082 0.000 1.036 105 I CB 1.184 39.238 38.000 0.089 0.000 1.258 105 I HN 0.610 nan 8.210 nan 0.000 0.421 106 I N 6.772 127.418 120.570 0.127 0.000 2.919 106 I HA -0.000 4.166 4.170 -0.006 0.000 0.299 106 I C 0.267 176.471 176.117 0.146 0.000 1.221 106 I CA 0.649 62.039 61.300 0.150 0.000 1.424 106 I CB 0.465 38.626 38.000 0.269 0.000 1.358 106 I HN 0.718 nan 8.210 nan 0.000 0.551 107 A N 10.704 133.569 122.820 0.075 0.000 2.395 107 A HA 0.499 4.815 4.320 -0.006 0.000 0.286 107 A C -2.174 175.401 177.584 -0.015 0.000 1.193 107 A CA -1.227 50.836 52.037 0.044 0.000 0.852 107 A CB -0.458 18.557 19.000 0.025 0.000 1.118 107 A HN 0.670 nan 8.150 nan 0.000 0.524 108 P HA 0.049 nan 4.420 nan 0.000 0.274 108 P C -0.603 176.636 177.300 -0.101 0.000 1.231 108 P CA -0.285 62.709 63.100 -0.178 0.000 0.790 108 P CB 0.709 32.384 31.700 -0.041 0.000 0.951 109 D N 0.895 121.219 120.400 -0.127 0.000 2.389 109 D HA 0.209 4.845 4.640 -0.006 0.000 0.263 109 D C 1.409 177.689 176.300 -0.034 0.000 1.255 109 D CA 1.561 55.522 54.000 -0.065 0.000 0.914 109 D CB -0.728 40.035 40.800 -0.061 0.000 1.116 109 D HN 0.688 nan 8.370 nan 0.000 0.502 110 G N 3.789 112.577 108.800 -0.019 0.000 2.316 110 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.203 110 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.203 110 G C 0.247 175.146 174.900 -0.002 0.000 0.999 110 G CA -0.147 44.949 45.100 -0.007 0.000 0.649 110 G HN 0.545 nan 8.290 nan 0.000 0.489 111 L N 1.970 123.192 121.223 -0.002 0.000 2.578 111 L HA 0.377 4.714 4.340 -0.006 0.000 0.279 111 L C 0.285 177.151 176.870 -0.008 0.000 1.227 111 L CA 1.260 56.100 54.840 -0.000 0.000 0.900 111 L CB 0.233 42.294 42.059 0.004 0.000 1.144 111 L HN 0.534 nan 8.230 nan 0.000 0.496 112 Q N 2.977 122.769 119.800 -0.013 0.000 2.394 112 Q HA 0.423 4.759 4.340 -0.006 0.000 0.273 112 Q C -0.775 175.207 176.000 -0.031 0.000 1.089 112 Q CA -1.005 54.787 55.803 -0.017 0.000 0.812 112 Q CB 2.646 31.377 28.738 -0.013 0.000 1.353 112 Q HN 0.439 nan 8.270 nan 0.000 0.438 113 V N 1.818 121.711 119.914 -0.035 0.000 2.493 113 V HA 0.234 4.350 4.120 -0.006 0.000 0.292 113 V C 1.203 177.265 176.094 -0.054 0.000 1.016 113 V CA 1.752 64.019 62.300 -0.054 0.000 1.097 113 V CB 0.058 31.850 31.823 -0.052 0.000 0.947 113 V HN 1.156 nan 8.190 nan 0.000 0.479 114 G N 3.372 112.130 108.800 -0.070 0.000 2.339 114 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.209 114 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.209 114 G C 0.384 175.251 174.900 -0.054 0.000 1.015 114 G CA 0.171 45.234 45.100 -0.061 0.000 0.635 114 G HN 0.757 nan 8.290 nan 0.000 0.499 115 Q N 1.289 121.061 119.800 -0.048 0.000 2.304 115 Q HA 0.366 4.702 4.340 -0.006 0.000 0.301 115 Q C 0.314 176.282 176.000 -0.053 0.000 1.063 115 Q CA 0.454 56.234 55.803 -0.039 0.000 0.947 115 Q CB 0.303 29.023 28.738 -0.030 0.000 1.201 115 Q HN 0.583 nan 8.270 nan 0.000 0.389 116 Q N 2.113 121.887 119.800 -0.043 0.000 2.214 116 Q HA 0.638 4.975 4.340 -0.006 0.000 0.251 116 Q C -1.548 174.423 176.000 -0.048 0.000 0.936 116 Q CA -0.626 55.144 55.803 -0.054 0.000 0.894 116 Q CB 1.853 30.569 28.738 -0.036 0.000 1.252 116 Q HN 0.558 nan 8.270 nan 0.000 0.448 117 V N 3.060 122.931 119.914 -0.072 0.000 3.206 117 V HA 0.845 4.961 4.120 -0.006 0.000 0.305 117 V C -1.673 174.389 176.094 -0.054 0.000 1.257 117 V CA -0.452 61.817 62.300 -0.051 0.000 1.057 117 V CB 2.411 34.199 31.823 -0.058 0.000 1.075 117 V HN 0.670 nan 8.190 nan 0.000 0.443 118 V N 1.783 121.698 119.914 0.002 0.000 3.301 118 V HA 0.971 5.088 4.120 -0.006 0.000 0.291 118 V C -1.268 174.884 176.094 0.097 0.000 1.549 118 V CA 0.150 62.480 62.300 0.050 0.000 1.061 118 V CB 2.213 34.073 31.823 0.061 0.000 1.154 118 V HN 1.935 nan 8.190 nan 0.000 0.466 119 A N 0.665 123.568 122.820 0.138 0.000 2.475 119 A HA 1.073 5.389 4.320 -0.006 0.000 0.301 119 A C -0.096 177.605 177.584 0.195 0.000 1.059 119 A CA 0.127 52.273 52.037 0.182 0.000 0.710 119 A CB 1.740 20.849 19.000 0.181 0.000 1.288 119 A HN 2.600 nan 8.150 nan 0.000 0.408 120 G N 0.059 109.012 108.800 0.255 0.000 2.359 120 G HA2 0.407 4.364 3.960 -0.006 0.000 0.293 120 G HA3 0.407 4.364 3.960 -0.006 0.000 0.293 120 G C -3.153 171.748 174.900 0.002 0.000 1.300 120 G CA 0.030 45.239 45.100 0.181 0.000 0.888 120 G HN 0.371 nan 8.290 nan 0.000 0.541 121 P HA 0.158 nan 4.420 nan 0.000 0.239 121 P C 0.957 178.163 177.300 -0.156 0.000 1.188 121 P CA 1.370 64.167 63.100 -0.506 0.000 0.794 121 P CB 0.164 31.342 31.700 -0.869 0.000 0.937 122 D N -0.330 120.049 120.400 -0.036 0.000 2.249 122 D HA 0.052 4.688 4.640 -0.006 0.000 0.205 122 D C 0.848 177.180 176.300 0.053 0.000 0.962 122 D CA -0.037 53.986 54.000 0.039 0.000 0.860 122 D CB -1.036 39.787 40.800 0.039 0.000 0.955 122 D HN -0.006 nan 8.370 nan 0.000 0.505 123 A N 1.743 124.591 122.820 0.047 0.000 2.587 123 A HA 0.231 4.547 4.320 -0.006 0.000 0.233 123 A C -1.881 175.741 177.584 0.063 0.000 1.049 123 A CA -0.624 51.449 52.037 0.059 0.000 0.754 123 A CB -0.312 18.732 19.000 0.073 0.000 0.977 123 A HN 0.231 nan 8.150 nan 0.000 0.509 124 P HA 0.195 nan 4.420 nan 0.000 0.284 124 P C -0.391 176.942 177.300 0.055 0.000 1.253 124 P CA -0.443 62.689 63.100 0.053 0.000 0.800 124 P CB 0.757 32.483 31.700 0.042 0.000 0.961 125 I N 3.003 123.606 120.570 0.055 0.000 2.501 125 I HA 0.103 4.270 4.170 -0.006 0.000 0.305 125 I C 0.823 176.969 176.117 0.048 0.000 1.197 125 I CA 0.863 62.196 61.300 0.055 0.000 1.793 125 I CB -1.763 36.268 38.000 0.052 0.000 1.521 125 I HN 0.349 nan 8.210 nan 0.000 0.843 126 Q N 2.522 122.352 119.800 0.049 0.000 2.315 126 Q HA 0.359 4.695 4.340 -0.006 0.000 0.273 126 Q C -0.628 175.403 176.000 0.053 0.000 1.053 126 Q CA -0.796 55.033 55.803 0.044 0.000 0.817 126 Q CB 3.545 32.304 28.738 0.034 0.000 1.326 126 Q HN 0.166 nan 8.270 nan 0.000 0.423 127 V N 2.046 121.993 119.914 0.055 0.000 2.901 127 V HA -0.172 3.944 4.120 -0.006 0.000 0.290 127 V C 1.441 177.578 176.094 0.073 0.000 1.326 127 V CA 2.346 64.688 62.300 0.070 0.000 1.395 127 V CB -0.213 31.642 31.823 0.052 0.000 0.849 127 V HN 1.194 nan 8.190 nan 0.000 0.504 128 G N 3.527 112.393 108.800 0.110 0.000 2.299 128 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.237 128 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.237 128 G C 0.204 175.152 174.900 0.079 0.000 1.027 128 G CA 0.137 45.295 45.100 0.097 0.000 0.619 128 G HN 0.672 nan 8.290 nan 0.000 0.513 129 N N 1.529 120.274 118.700 0.075 0.000 2.518 129 N HA 0.602 5.338 4.740 -0.006 0.000 0.283 129 N C 0.131 175.700 175.510 0.098 0.000 1.119 129 N CA 0.690 53.787 53.050 0.079 0.000 0.983 129 N CB 1.586 40.116 38.487 0.071 0.000 1.139 129 N HN 0.797 nan 8.380 nan 0.000 0.465 130 A N 1.946 124.849 122.820 0.139 0.000 2.330 130 A HA 0.763 5.079 4.320 -0.006 0.000 0.327 130 A C -0.758 176.991 177.584 0.276 0.000 1.155 130 A CA -0.427 51.736 52.037 0.210 0.000 0.803 130 A CB 0.414 19.571 19.000 0.262 0.000 1.208 130 A HN 0.525 nan 8.150 nan 0.000 0.477 131 L N 1.069 122.365 121.223 0.122 0.000 2.491 131 L HA 0.596 4.932 4.340 -0.006 0.000 0.254 131 L C -2.889 173.627 176.870 -0.590 0.000 1.048 131 L CA -1.921 52.797 54.840 -0.203 0.000 0.855 131 L CB 1.500 43.507 42.059 -0.086 0.000 1.466 131 L HN 0.270 nan 8.230 nan 0.000 0.409 132 P HA 0.327 nan 4.420 nan 0.000 0.282 132 P C 0.953 178.207 177.300 -0.076 0.000 1.274 132 P CA -0.362 62.397 63.100 -0.568 0.000 0.770 132 P CB 0.687 32.070 31.700 -0.528 0.000 0.867 133 L N 2.660 123.873 121.223 -0.016 0.000 2.143 133 L HA -0.380 3.956 4.340 -0.006 0.000 0.231 133 L C 2.351 179.284 176.870 0.106 0.000 1.106 133 L CA 2.008 56.883 54.840 0.058 0.000 0.827 133 L CB -0.849 41.253 42.059 0.070 0.000 0.915 133 L HN 0.499 nan 8.230 nan 0.000 0.448 134 R N -0.809 119.784 120.500 0.155 0.000 2.178 134 R HA -0.225 4.112 4.340 -0.006 0.000 0.257 134 R C 1.844 178.142 176.300 -0.002 0.000 1.163 134 R CA 1.968 58.122 56.100 0.091 0.000 0.981 134 R CB -0.459 29.933 30.300 0.153 0.000 0.878 134 R HN 0.296 nan 8.270 nan 0.000 0.454 135 F N -0.288 119.627 119.950 -0.059 0.000 2.727 135 F HA 0.217 4.741 4.527 -0.006 0.000 0.302 135 F C 0.253 176.035 175.800 -0.031 0.000 1.097 135 F CA -0.531 57.443 58.000 -0.043 0.000 1.330 135 F CB 0.140 39.111 39.000 -0.050 0.000 1.084 135 F HN -0.180 nan 8.300 nan 0.000 0.578 136 I N 1.872 122.520 120.570 0.130 0.000 2.331 136 I HA 0.288 4.455 4.170 -0.006 0.000 0.292 136 I C -2.202 173.939 176.117 0.040 0.000 0.998 136 I CA -2.880 58.467 61.300 0.077 0.000 1.267 136 I CB 0.264 38.301 38.000 0.062 0.000 1.386 136 I HN -0.213 nan 8.210 nan 0.000 0.476 137 P HA -0.044 nan 4.420 nan 0.000 0.261 137 P C -0.196 177.111 177.300 0.011 0.000 1.183 137 P CA -0.039 63.069 63.100 0.013 0.000 0.761 137 P CB 0.328 32.039 31.700 0.018 0.000 0.785 138 V N 3.945 123.859 119.914 -0.000 0.000 2.901 138 V HA 0.271 4.387 4.120 -0.006 0.000 0.307 138 V C 1.399 177.497 176.094 0.007 0.000 1.084 138 V CA 1.905 64.206 62.300 0.002 0.000 1.184 138 V CB -0.067 31.752 31.823 -0.007 0.000 0.941 138 V HN 0.970 nan 8.190 nan 0.000 0.493 139 G N 3.778 112.585 108.800 0.011 0.000 2.659 139 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.212 139 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.212 139 G C 0.600 175.512 174.900 0.020 0.000 1.226 139 G CA 0.570 45.678 45.100 0.013 0.000 0.739 139 G HN 1.992 nan 8.290 nan 0.000 0.528 140 T N 0.237 114.806 114.554 0.025 0.000 2.854 140 T HA 0.424 4.770 4.350 -0.006 0.000 0.336 140 T C 0.654 175.378 174.700 0.040 0.000 1.095 140 T CA 0.547 62.667 62.100 0.034 0.000 1.118 140 T CB 1.359 70.251 68.868 0.040 0.000 1.025 140 T HN 1.908 nan 8.240 nan 0.000 0.549 141 V N 0.020 119.963 119.914 0.048 0.000 2.547 141 V HA 0.917 5.034 4.120 -0.006 0.000 0.299 141 V C -0.096 176.050 176.094 0.086 0.000 1.040 141 V CA -0.926 61.409 62.300 0.058 0.000 0.913 141 V CB 1.142 32.996 31.823 0.051 0.000 0.992 141 V HN 1.062 nan 8.190 nan 0.000 0.449 142 V N 4.320 124.295 119.914 0.103 0.000 3.178 142 V HA 0.691 4.808 4.120 -0.006 0.000 0.302 142 V C -1.200 174.999 176.094 0.175 0.000 1.262 142 V CA -0.300 62.086 62.300 0.144 0.000 1.030 142 V CB 2.304 34.175 31.823 0.079 0.000 1.074 142 V HN 1.467 nan 8.190 nan 0.000 0.438 143 H N 3.074 122.173 119.070 0.049 0.000 2.824 143 H HA 0.797 5.349 4.556 -0.006 0.000 0.345 143 H C 0.303 175.663 175.328 0.053 0.000 1.252 143 H CA -0.415 55.659 56.048 0.044 0.000 1.246 143 H CB 1.534 31.320 29.762 0.040 0.000 1.908 143 H HN 2.079 nan 8.280 nan 0.000 0.601 144 A N 0.304 123.117 122.820 -0.011 0.000 2.687 144 A HA -0.131 4.186 4.320 -0.006 0.000 0.299 144 A C 0.078 177.620 177.584 -0.070 0.000 1.497 144 A CA 0.789 52.776 52.037 -0.084 0.000 0.751 144 A CB -2.669 16.262 19.000 -0.115 0.000 1.048 144 A HN 0.508 nan 8.150 nan 0.000 0.464 145 V N -0.124 119.778 119.914 -0.021 0.000 3.133 145 V HA 0.326 4.443 4.120 -0.006 0.000 0.305 145 V C 0.991 177.108 176.094 0.039 0.000 1.084 145 V CA -0.151 62.166 62.300 0.029 0.000 1.089 145 V CB 1.077 32.925 31.823 0.042 0.000 1.073 145 V HN 0.653 nan 8.190 nan 0.000 0.477 146 E N 0.267 120.527 120.200 0.100 0.000 2.232 146 E HA 0.372 4.718 4.350 -0.006 0.000 0.265 146 E C 0.119 176.781 176.600 0.104 0.000 1.001 146 E CA -0.757 55.711 56.400 0.113 0.000 0.870 146 E CB 1.767 31.590 29.700 0.204 0.000 1.175 146 E HN 0.413 nan 8.360 nan 0.000 0.407 147 L N 0.391 121.668 121.223 0.091 0.000 2.467 147 L HA 0.174 4.511 4.340 -0.006 0.000 0.213 147 L C -0.112 176.832 176.870 0.123 0.000 1.053 147 L CA 1.117 56.011 54.840 0.091 0.000 0.847 147 L CB 0.600 42.689 42.059 0.051 0.000 1.075 147 L HN 0.432 nan 8.230 nan 0.000 0.479 148 E N 1.137 121.399 120.200 0.104 0.000 2.256 148 E HA 0.319 4.665 4.350 -0.006 0.000 0.268 148 E C -2.457 174.178 176.600 0.059 0.000 0.877 148 E CA -2.327 54.124 56.400 0.084 0.000 0.757 148 E CB 1.589 31.319 29.700 0.049 0.000 1.183 148 E HN -0.093 nan 8.360 nan 0.000 0.418 149 P HA -0.157 nan 4.420 nan 0.000 0.263 149 P C -0.036 177.227 177.300 -0.061 0.000 1.175 149 P CA 0.339 63.409 63.100 -0.049 0.000 0.761 149 P CB 0.585 32.159 31.700 -0.209 0.000 0.794 150 K N 0.946 121.288 120.400 -0.096 0.000 3.596 150 K HA -0.203 4.114 4.320 -0.006 0.000 0.295 150 K C 1.162 177.932 176.600 0.283 0.000 1.230 150 K CA 1.618 57.817 56.287 -0.146 0.000 1.029 150 K CB -1.797 30.536 32.500 -0.279 0.000 1.303 150 K HN 0.572 nan 8.250 nan 0.000 0.442 151 K N 0.969 121.482 120.400 0.189 0.000 2.504 151 K HA 0.059 4.375 4.320 -0.006 0.000 0.195 151 K C 0.794 177.508 176.600 0.190 0.000 1.036 151 K CA 0.773 57.160 56.287 0.168 0.000 0.984 151 K CB 0.147 32.702 32.500 0.090 0.000 0.788 151 K HN 0.501 nan 8.250 nan 0.000 0.488 152 G N 0.476 109.434 108.800 0.264 0.000 2.697 152 G HA2 -0.020 3.936 3.960 -0.006 0.000 0.686 152 G HA3 -0.020 3.936 3.960 -0.006 0.000 0.686 152 G C -0.631 174.306 174.900 0.062 0.000 1.179 152 G CA -0.709 44.482 45.100 0.152 0.000 0.765 152 G HN 0.240 nan 8.290 nan 0.000 0.649 153 A N 0.735 123.543 122.820 -0.019 0.000 2.531 153 A HA 0.618 4.935 4.320 -0.006 0.000 0.236 153 A C 1.095 178.515 177.584 -0.274 0.000 1.062 153 A CA 1.244 53.194 52.037 -0.145 0.000 0.760 153 A CB 0.204 19.061 19.000 -0.238 0.000 0.995 153 A HN 1.124 nan 8.150 nan 0.000 0.501 154 K N 0.653 120.945 120.400 -0.181 0.000 2.617 154 K HA 0.254 4.570 4.320 -0.006 0.000 0.184 154 K C -1.438 175.103 176.600 -0.099 0.000 1.295 154 K CA -0.103 56.086 56.287 -0.162 0.000 1.112 154 K CB 0.356 32.806 32.500 -0.083 0.000 1.069 154 K HN 0.484 nan 8.250 nan 0.000 0.570 155 L N 0.322 121.498 121.223 -0.078 0.000 2.424 155 L HA 0.576 4.912 4.340 -0.006 0.000 0.258 155 L C -0.633 176.235 176.870 -0.003 0.000 0.995 155 L CA -0.658 54.166 54.840 -0.027 0.000 0.821 155 L CB 1.737 43.797 42.059 0.001 0.000 1.383 155 L HN 0.160 nan 8.230 nan 0.000 0.410 156 A N 2.330 125.163 122.820 0.022 0.000 1.867 156 A HA -0.178 4.138 4.320 -0.006 0.000 0.248 156 A C 0.756 178.397 177.584 0.094 0.000 1.313 156 A CA 1.591 53.665 52.037 0.060 0.000 0.732 156 A CB -1.033 18.021 19.000 0.091 0.000 1.196 156 A HN 0.859 nan 8.150 nan 0.000 0.275 157 R N 0.377 120.913 120.500 0.061 0.000 2.496 157 R HA 0.474 4.811 4.340 -0.006 0.000 0.369 157 R C 0.766 177.099 176.300 0.056 0.000 0.896 157 R CA 0.307 56.463 56.100 0.092 0.000 1.147 157 R CB -0.020 30.302 30.300 0.037 0.000 1.697 157 R HN 1.211 nan 8.270 nan 0.000 0.518 158 A N 2.021 124.857 122.820 0.027 0.000 2.734 158 A HA 0.635 4.951 4.320 -0.006 0.000 0.279 158 A C 0.619 178.184 177.584 -0.032 0.000 1.386 158 A CA 0.209 52.245 52.037 -0.001 0.000 0.987 158 A CB -0.432 18.575 19.000 0.011 0.000 1.041 158 A HN 0.617 nan 8.150 nan 0.000 0.569 159 A N -1.437 121.357 122.820 -0.043 0.000 1.736 159 A HA 0.405 4.722 4.320 -0.006 0.000 0.241 159 A C 1.572 179.143 177.584 -0.022 0.000 1.265 159 A CA 0.844 52.843 52.037 -0.064 0.000 0.638 159 A CB -1.495 17.414 19.000 -0.151 0.000 1.317 159 A HN 2.564 nan 8.150 nan 0.000 0.231 160 G N 1.046 109.826 108.800 -0.033 0.000 2.179 160 G HA2 0.060 4.016 3.960 -0.006 0.000 0.260 160 G HA3 0.060 4.016 3.960 -0.006 0.000 0.260 160 G C 1.429 176.326 174.900 -0.005 0.000 0.977 160 G CA 1.604 46.695 45.100 -0.016 0.000 0.641 160 G HN 3.031 nan 8.290 nan 0.000 0.533 161 T N -1.165 113.388 114.554 -0.002 0.000 2.754 161 T HA 0.750 5.097 4.350 -0.006 0.000 0.286 161 T C 0.248 174.966 174.700 0.029 0.000 0.997 161 T CA 0.883 62.995 62.100 0.019 0.000 0.982 161 T CB 1.835 70.721 68.868 0.030 0.000 1.027 161 T HN 2.005 nan 8.240 nan 0.000 0.529 162 S N -0.975 114.753 115.700 0.048 0.000 2.614 162 S HA 0.639 5.105 4.470 -0.006 0.000 0.280 162 S C -1.000 173.636 174.600 0.060 0.000 1.111 162 S CA -0.836 57.405 58.200 0.069 0.000 0.847 162 S CB 0.601 63.831 63.200 0.050 0.000 1.079 162 S HN 1.582 nan 8.310 nan 0.000 0.452 163 A N 0.939 123.802 122.820 0.071 0.000 2.380 163 A HA 0.873 5.189 4.320 -0.006 0.000 0.315 163 A C -0.756 176.858 177.584 0.050 0.000 1.101 163 A CA -0.727 51.342 52.037 0.053 0.000 0.771 163 A CB 1.896 20.927 19.000 0.052 0.000 1.287 163 A HN 0.864 nan 8.150 nan 0.000 0.436 164 Q N 1.982 121.804 119.800 0.037 0.000 2.325 164 Q HA 0.434 4.770 4.340 -0.006 0.000 0.270 164 Q C -1.004 175.012 176.000 0.027 0.000 1.020 164 Q CA -0.795 55.028 55.803 0.033 0.000 0.785 164 Q CB 1.007 29.760 28.738 0.026 0.000 1.259 164 Q HN 0.677 nan 8.270 nan 0.000 0.452 165 I N 3.578 124.165 120.570 0.028 0.000 2.752 165 I HA -0.137 4.029 4.170 -0.006 0.000 0.289 165 I C 0.757 176.882 176.117 0.014 0.000 1.197 165 I CA 0.960 62.273 61.300 0.022 0.000 1.432 165 I CB 0.983 38.997 38.000 0.024 0.000 1.359 165 I HN 0.880 nan 8.210 nan 0.000 0.571 166 Q N 3.847 123.651 119.800 0.008 0.000 2.422 166 Q HA 0.324 4.661 4.340 -0.006 0.000 0.255 166 Q C 0.421 176.419 176.000 -0.004 0.000 0.864 166 Q CA 0.670 56.474 55.803 0.002 0.000 0.968 166 Q CB 1.200 29.938 28.738 -0.000 0.000 1.130 166 Q HN 0.931 nan 8.270 nan 0.000 0.556 167 G N -0.972 107.825 108.800 -0.006 0.000 2.500 167 G HA2 0.550 4.507 3.960 -0.006 0.000 0.299 167 G HA3 0.550 4.507 3.960 -0.006 0.000 0.299 167 G C -1.534 173.358 174.900 -0.013 0.000 1.242 167 G CA -0.897 44.196 45.100 -0.012 0.000 0.859 167 G HN -0.080 nan 8.290 nan 0.000 0.481 168 R N -0.082 120.406 120.500 -0.019 0.000 2.740 168 R HA 0.593 4.929 4.340 -0.006 0.000 0.273 168 R C -1.494 174.794 176.300 -0.022 0.000 0.998 168 R CA -0.736 55.351 56.100 -0.022 0.000 0.900 168 R CB 2.320 32.597 30.300 -0.039 0.000 1.223 168 R HN 0.566 nan 8.270 nan 0.000 0.466 169 E N 1.120 121.311 120.200 -0.014 0.000 4.090 169 E HA 0.211 4.558 4.350 -0.006 0.000 0.235 169 E C 0.546 177.114 176.600 -0.053 0.000 1.187 169 E CA 0.211 56.602 56.400 -0.014 0.000 1.308 169 E CB 1.150 30.865 29.700 0.025 0.000 1.222 169 E HN 0.984 nan 8.360 nan 0.000 0.414 170 G N 2.361 111.112 108.800 -0.082 0.000 2.595 170 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.297 170 G HA3 -0.374 3.582 3.960 -0.006 0.000 0.297 170 G C 0.695 175.475 174.900 -0.199 0.000 1.181 170 G CA 0.459 45.483 45.100 -0.126 0.000 0.963 170 G HN 0.389 nan 8.290 nan 0.000 0.541 171 D N 0.313 120.511 120.400 -0.337 0.000 2.348 171 D HA 0.152 4.789 4.640 -0.006 0.000 0.216 171 D C 0.730 176.593 176.300 -0.727 0.000 0.970 171 D CA 1.015 54.678 54.000 -0.561 0.000 0.889 171 D CB 0.086 40.452 40.800 -0.723 0.000 0.912 171 D HN 0.292 nan 8.370 nan 0.000 0.524 172 Y N -0.476 119.663 120.300 -0.269 0.000 2.654 172 Y HA 0.455 5.002 4.550 -0.006 0.000 0.328 172 Y C 0.194 176.010 175.900 -0.140 0.000 1.174 172 Y CA -1.592 56.374 58.100 -0.224 0.000 1.293 172 Y CB 1.233 39.560 38.460 -0.222 0.000 1.464 172 Y HN -0.375 nan 8.280 nan 0.000 0.559 173 V N 2.410 122.408 119.914 0.140 0.000 2.697 173 V HA 0.423 4.540 4.120 -0.006 0.000 0.296 173 V C -1.271 174.829 176.094 0.010 0.000 1.140 173 V CA -0.789 61.538 62.300 0.046 0.000 0.921 173 V CB 0.592 32.442 31.823 0.045 0.000 1.036 173 V HN 0.556 nan 8.190 nan 0.000 0.438 174 I N 6.940 127.503 120.570 -0.013 0.000 2.813 174 I HA 0.310 4.476 4.170 -0.006 0.000 0.287 174 I C 0.192 176.304 176.117 -0.009 0.000 1.196 174 I CA 0.696 61.979 61.300 -0.028 0.000 1.421 174 I CB 0.401 38.385 38.000 -0.028 0.000 1.365 174 I HN 0.521 nan 8.210 nan 0.000 0.591 175 L N 4.320 125.538 121.223 -0.008 0.000 2.422 175 L HA 0.512 4.848 4.340 -0.006 0.000 0.264 175 L C -0.486 176.388 176.870 0.008 0.000 0.984 175 L CA -1.129 53.716 54.840 0.007 0.000 0.819 175 L CB 2.179 44.248 42.059 0.017 0.000 1.330 175 L HN 0.544 nan 8.230 nan 0.000 0.410 176 R N 3.723 124.231 120.500 0.014 0.000 2.235 176 R HA 0.517 4.853 4.340 -0.006 0.000 0.338 176 R C -1.283 175.028 176.300 0.019 0.000 1.087 176 R CA -0.133 55.975 56.100 0.014 0.000 0.948 176 R CB 0.028 30.337 30.300 0.015 0.000 1.099 176 R HN 0.493 nan 8.270 nan 0.000 0.483 177 L N 6.713 127.947 121.223 0.017 0.000 2.439 177 L HA 0.390 4.726 4.340 -0.006 0.000 0.259 177 L C -1.338 175.545 176.870 0.021 0.000 1.129 177 L CA -2.446 52.406 54.840 0.021 0.000 0.803 177 L CB 1.023 43.093 42.059 0.018 0.000 1.161 177 L HN 0.486 nan 8.230 nan 0.000 0.462 178 P HA -0.170 nan 4.420 nan 0.000 0.216 178 P C 1.570 178.882 177.300 0.020 0.000 1.157 178 P CA 1.321 64.435 63.100 0.023 0.000 0.880 178 P CB 0.219 31.935 31.700 0.025 0.000 0.791 179 S N -1.878 113.832 115.700 0.018 0.000 2.402 179 S HA -0.088 4.378 4.470 -0.006 0.000 0.233 179 S C 1.757 176.366 174.600 0.014 0.000 1.030 179 S CA 1.675 59.885 58.200 0.016 0.000 1.003 179 S CB -1.127 62.081 63.200 0.014 0.000 0.813 179 S HN 0.438 nan 8.310 nan 0.000 0.477 180 G N 0.998 109.807 108.800 0.014 0.000 2.179 180 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.220 180 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.220 180 G C -0.091 174.815 174.900 0.010 0.000 0.990 180 G CA 0.176 45.283 45.100 0.012 0.000 0.646 180 G HN 0.594 nan 8.290 nan 0.000 0.517 181 E N 0.676 120.882 120.200 0.010 0.000 2.354 181 E HA 0.498 4.844 4.350 -0.006 0.000 0.269 181 E C 0.189 176.793 176.600 0.007 0.000 1.036 181 E CA -0.646 55.759 56.400 0.008 0.000 0.876 181 E CB 0.314 30.019 29.700 0.009 0.000 1.009 181 E HN 0.309 nan 8.360 nan 0.000 0.416 182 L N 4.628 125.853 121.223 0.003 0.000 2.264 182 L HA 0.437 4.773 4.340 -0.006 0.000 0.289 182 L C 0.149 177.016 176.870 -0.006 0.000 1.044 182 L CA -0.518 54.321 54.840 -0.003 0.000 0.807 182 L CB 1.058 43.113 42.059 -0.008 0.000 1.192 182 L HN 0.533 nan 8.230 nan 0.000 0.425 183 R N 3.069 123.564 120.500 -0.008 0.000 2.599 183 R HA 0.356 4.693 4.340 -0.006 0.000 0.295 183 R C -0.902 175.364 176.300 -0.058 0.000 0.963 183 R CA -0.648 55.445 56.100 -0.011 0.000 0.883 183 R CB 1.434 31.742 30.300 0.014 0.000 1.171 183 R HN 0.371 nan 8.270 nan 0.000 0.450 184 K N 2.974 123.290 120.400 -0.140 0.000 2.312 184 K HA 0.276 4.592 4.320 -0.006 0.000 0.287 184 K C -0.802 175.600 176.600 -0.330 0.000 1.062 184 K CA -0.376 55.721 56.287 -0.317 0.000 0.934 184 K CB 1.403 33.532 32.500 -0.618 0.000 1.027 184 K HN 0.257 nan 8.250 nan 0.000 0.478 185 V N 2.246 122.070 119.914 -0.150 0.000 2.815 185 V HA 0.132 4.248 4.120 -0.006 0.000 0.314 185 V C -0.277 176.007 176.094 0.317 0.000 1.064 185 V CA -1.019 61.307 62.300 0.043 0.000 0.952 185 V CB 1.624 33.504 31.823 0.094 0.000 1.020 185 V HN 0.744 nan 8.190 nan 0.000 0.439 186 H N 1.602 120.924 119.070 0.421 0.000 2.803 186 H HA 0.283 4.835 4.556 -0.006 0.000 0.330 186 H C 1.345 176.800 175.328 0.211 0.000 1.057 186 H CA 0.945 57.274 56.048 0.469 0.000 1.458 186 H CB 1.507 31.478 29.762 0.348 0.000 1.470 186 H HN 0.801 nan 8.280 nan 0.000 0.560 187 G N 3.789 112.599 108.800 0.015 0.000 2.462 187 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.220 187 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.220 187 G C 1.303 176.327 174.900 0.207 0.000 1.121 187 G CA 0.493 45.642 45.100 0.082 0.000 0.758 187 G HN 0.633 nan 8.290 nan 0.000 0.559 188 E N -0.088 120.384 120.200 0.452 0.000 2.150 188 E HA -0.037 4.309 4.350 -0.006 0.000 0.193 188 E C 1.358 178.045 176.600 0.145 0.000 0.985 188 E CA -0.028 56.518 56.400 0.243 0.000 0.814 188 E CB -0.608 29.190 29.700 0.163 0.000 0.752 188 E HN 0.271 nan 8.360 nan 0.000 0.466 189 C N 2.450 121.879 119.300 0.215 0.000 2.437 189 C HA -0.089 4.368 4.460 -0.006 0.000 0.399 189 C C 0.821 175.913 174.990 0.169 0.000 1.478 189 C CA -0.334 58.808 59.018 0.207 0.000 1.538 189 C CB -1.644 26.224 27.740 0.214 0.000 2.506 189 C HN 0.162 nan 8.230 nan 0.000 0.603 190 Y N 1.408 121.804 120.300 0.161 0.000 2.314 190 Y HA 0.486 5.032 4.550 -0.006 0.000 0.334 190 Y C 0.673 176.633 175.900 0.100 0.000 1.266 190 Y CA 0.773 58.965 58.100 0.153 0.000 1.391 190 Y CB 0.632 39.237 38.460 0.241 0.000 1.306 190 Y HN 0.848 nan 8.280 nan 0.000 0.558 191 A N 0.745 123.681 122.820 0.194 0.000 2.609 191 A HA 0.608 4.924 4.320 -0.006 0.000 0.291 191 A C -1.163 176.455 177.584 0.056 0.000 1.096 191 A CA -0.570 51.518 52.037 0.085 0.000 0.684 191 A CB 1.568 20.595 19.000 0.045 0.000 1.282 191 A HN 0.515 nan 8.150 nan 0.000 0.412 192 T N 0.697 115.198 114.554 -0.089 0.000 2.991 192 T HA 0.445 4.791 4.350 -0.006 0.000 0.347 192 T C -0.333 174.332 174.700 -0.058 0.000 1.122 192 T CA -0.008 62.029 62.100 -0.105 0.000 1.062 192 T CB -0.035 68.703 68.868 -0.216 0.000 1.043 192 T HN 2.013 nan 8.240 nan 0.000 0.491 193 V N 5.726 125.676 119.914 0.060 0.000 2.889 193 V HA 0.358 4.475 4.120 -0.006 0.000 0.293 193 V C 0.857 177.073 176.094 0.203 0.000 1.273 193 V CA 2.312 64.681 62.300 0.114 0.000 1.365 193 V CB -0.759 31.118 31.823 0.091 0.000 0.837 193 V HN 1.579 nan 8.190 nan 0.000 0.492 194 G N 3.772 112.698 108.800 0.210 0.000 2.423 194 G HA2 0.477 4.433 3.960 -0.006 0.000 0.684 194 G HA3 0.477 4.433 3.960 -0.006 0.000 0.684 194 G C -0.455 174.553 174.900 0.179 0.000 1.309 194 G CA -0.409 44.799 45.100 0.181 0.000 0.950 194 G HN 2.157 nan 8.290 nan 0.000 0.587 195 A N -0.834 121.977 122.820 -0.015 0.000 2.279 195 A HA 0.798 5.114 4.320 -0.006 0.000 0.303 195 A C 1.592 178.970 177.584 -0.342 0.000 1.108 195 A CA 0.399 52.376 52.037 -0.101 0.000 0.830 195 A CB 1.256 20.228 19.000 -0.047 0.000 1.106 195 A HN 1.813 nan 8.150 nan 0.000 0.493 196 V N 1.194 120.924 119.914 -0.307 0.000 2.358 196 V HA 0.256 4.373 4.120 -0.006 0.000 0.246 196 V C 1.456 177.430 176.094 -0.199 0.000 1.047 196 V CA 1.589 63.681 62.300 -0.347 0.000 1.035 196 V CB -2.060 29.673 31.823 -0.150 0.000 0.658 196 V HN 2.074 nan 8.190 nan 0.000 0.452 197 G N -0.109 108.621 108.800 -0.116 0.000 2.663 197 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.686 197 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.686 197 G C 0.023 174.896 174.900 -0.045 0.000 1.246 197 G CA 0.001 45.058 45.100 -0.072 0.000 0.795 197 G HN 0.810 nan 8.290 nan 0.000 0.627 198 N N -1.454 117.232 118.700 -0.023 0.000 2.756 198 N HA -0.120 4.617 4.740 -0.006 0.000 0.248 198 N C 1.449 176.973 175.510 0.023 0.000 1.062 198 N CA 1.142 54.191 53.050 -0.002 0.000 0.696 198 N CB -1.028 37.449 38.487 -0.017 0.000 0.946 198 N HN 2.062 nan 8.380 nan 0.000 0.548 199 A N -0.233 122.594 122.820 0.012 0.000 2.172 199 A HA -0.114 4.203 4.320 -0.006 0.000 0.216 199 A C 1.691 179.297 177.584 0.037 0.000 1.154 199 A CA 1.366 53.416 52.037 0.023 0.000 0.701 199 A CB -0.009 18.994 19.000 0.005 0.000 0.789 199 A HN 0.597 nan 8.150 nan 0.000 0.465 200 D N -1.016 119.401 120.400 0.029 0.000 2.178 200 D HA -0.155 4.482 4.640 -0.006 0.000 0.202 200 D C 1.563 177.876 176.300 0.022 0.000 0.974 200 D CA 1.494 55.500 54.000 0.009 0.000 0.841 200 D CB -0.376 40.415 40.800 -0.015 0.000 0.953 200 D HN 0.732 nan 8.370 nan 0.000 0.478 201 H N 2.461 121.512 119.070 -0.033 0.000 2.337 201 H HA -0.231 4.322 4.556 -0.006 0.000 0.288 201 H C 1.928 177.248 175.328 -0.013 0.000 1.117 201 H CA 2.789 58.824 56.048 -0.023 0.000 1.205 201 H CB -0.065 29.687 29.762 -0.017 0.000 1.353 201 H HN 0.154 nan 8.280 nan 0.000 0.480 202 K N -0.509 119.886 120.400 -0.009 0.000 2.442 202 K HA -0.139 4.178 4.320 -0.006 0.000 0.199 202 K C 0.966 177.503 176.600 -0.105 0.000 1.044 202 K CA 1.698 57.948 56.287 -0.062 0.000 0.941 202 K CB 0.028 32.536 32.500 0.013 0.000 0.759 202 K HN 0.403 nan 8.250 nan 0.000 0.472 203 N N 1.455 120.095 118.700 -0.101 0.000 2.254 203 N HA 0.099 4.835 4.740 -0.006 0.000 0.190 203 N C 0.714 176.169 175.510 -0.092 0.000 1.107 203 N CA 0.112 53.113 53.050 -0.081 0.000 0.869 203 N CB 0.186 38.642 38.487 -0.052 0.000 0.983 203 N HN 0.425 nan 8.380 nan 0.000 0.487 204 I N -0.568 119.922 120.570 -0.134 0.000 2.648 204 I HA 0.152 4.318 4.170 -0.006 0.000 0.284 204 I C -0.013 176.058 176.117 -0.077 0.000 1.153 204 I CA -0.281 60.963 61.300 -0.093 0.000 1.426 204 I CB 0.685 38.627 38.000 -0.097 0.000 1.381 204 I HN -0.398 nan 8.210 nan 0.000 0.571 205 V N 7.558 127.455 119.914 -0.029 0.000 2.350 205 V HA 0.168 4.284 4.120 -0.006 0.000 0.276 205 V C 1.076 177.166 176.094 -0.007 0.000 1.028 205 V CA -0.351 61.933 62.300 -0.026 0.000 0.860 205 V CB 1.348 33.168 31.823 -0.006 0.000 0.990 205 V HN 0.848 nan 8.190 nan 0.000 0.453 206 L N 4.416 125.617 121.223 -0.036 0.000 1.978 206 L HA -0.110 4.227 4.340 -0.006 0.000 0.218 206 L C 1.962 178.796 176.870 -0.061 0.000 1.075 206 L CA 2.384 57.195 54.840 -0.049 0.000 0.767 206 L CB -0.485 41.530 42.059 -0.074 0.000 0.890 206 L HN 0.981 nan 8.230 nan 0.000 0.434 207 G N -0.778 107.994 108.800 -0.047 0.000 3.597 207 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.202 207 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.202 207 G C 0.193 175.052 174.900 -0.068 0.000 1.702 207 G CA 0.159 45.239 45.100 -0.034 0.000 1.354 207 G HN 0.420 nan 8.290 nan 0.000 0.609 208 K N 0.244 120.551 120.400 -0.155 0.000 2.316 208 K HA 0.893 5.209 4.320 -0.006 0.000 0.234 208 K C 1.374 177.868 176.600 -0.177 0.000 1.054 208 K CA 0.020 56.213 56.287 -0.157 0.000 0.879 208 K CB 1.734 34.121 32.500 -0.189 0.000 1.252 208 K HN 0.828 nan 8.250 nan 0.000 0.471 209 A N 0.827 123.562 122.820 -0.143 0.000 1.969 209 A HA 0.062 4.378 4.320 -0.006 0.000 0.218 209 A C 1.310 178.785 177.584 -0.181 0.000 1.169 209 A CA 1.478 53.441 52.037 -0.124 0.000 0.635 209 A CB -1.216 17.739 19.000 -0.076 0.000 0.810 209 A HN 0.796 nan 8.150 nan 0.000 0.445 210 G N -2.627 106.016 108.800 -0.261 0.000 2.479 210 G HA2 0.296 4.252 3.960 -0.006 0.000 0.275 210 G HA3 0.296 4.252 3.960 -0.006 0.000 0.275 210 G C 0.694 175.148 174.900 -0.744 0.000 1.421 210 G CA 0.648 45.494 45.100 -0.424 0.000 1.059 210 G HN 0.590 nan 8.290 nan 0.000 0.535 211 R N -2.676 116.862 120.500 -1.603 0.000 1.300 211 R HA -0.279 4.058 4.340 -0.006 0.000 0.029 211 R C 2.464 178.597 176.300 -0.278 0.000 0.959 211 R CA 2.549 58.024 56.100 -1.042 0.000 1.961 211 R CB -1.811 28.058 30.300 -0.718 0.000 0.177 211 R HN 0.473 nan 8.270 nan 0.000 0.727 212 S N -0.164 115.413 115.700 -0.206 0.000 2.393 212 S HA -0.249 4.217 4.470 -0.006 0.000 0.234 212 S C 1.615 176.228 174.600 0.022 0.000 1.064 212 S CA 1.793 59.960 58.200 -0.054 0.000 1.088 212 S CB -0.282 62.881 63.200 -0.062 0.000 0.939 212 S HN 0.334 nan 8.310 nan 0.000 0.448 213 R N 0.145 120.643 120.500 -0.004 0.000 2.062 213 R HA -0.020 4.316 4.340 -0.006 0.000 0.231 213 R C 1.955 178.420 176.300 0.275 0.000 1.136 213 R CA 1.101 57.272 56.100 0.118 0.000 0.948 213 R CB -1.172 29.198 30.300 0.116 0.000 0.845 213 R HN 0.519 nan 8.270 nan 0.000 0.430 214 W N 1.163 122.513 121.300 0.083 0.000 2.321 214 W HA -0.107 4.550 4.660 -0.005 0.000 0.285 214 W C 1.515 178.110 176.519 0.127 0.000 1.213 214 W CA 0.500 57.910 57.345 0.110 0.000 1.205 214 W CB -0.853 28.677 29.460 0.117 0.000 1.134 214 W HN 0.035 nan 8.180 nan 0.000 0.549 215 L N 0.364 121.786 121.223 0.331 0.000 2.737 215 L HA 0.282 4.619 4.340 -0.006 0.000 0.236 215 L C 1.582 178.566 176.870 0.189 0.000 1.219 215 L CA 0.343 55.326 54.840 0.238 0.000 1.021 215 L CB -0.905 41.267 42.059 0.188 0.000 1.291 215 L HN 0.131 nan 8.230 nan 0.000 0.470 216 G N 1.179 110.097 108.800 0.196 0.000 2.305 216 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.287 216 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.287 216 G C 0.268 175.254 174.900 0.145 0.000 1.036 216 G CA 0.031 45.227 45.100 0.160 0.000 0.887 216 G HN 0.473 nan 8.290 nan 0.000 0.505 217 R N 0.435 121.017 120.500 0.138 0.000 2.312 217 R HA 0.265 4.601 4.340 -0.006 0.000 0.310 217 R C 0.656 177.032 176.300 0.127 0.000 1.064 217 R CA -0.936 55.244 56.100 0.132 0.000 0.983 217 R CB 0.912 31.278 30.300 0.109 0.000 1.139 217 R HN 0.194 nan 8.270 nan 0.000 0.536 218 R N 2.633 123.232 120.500 0.164 0.000 2.811 218 R HA 0.084 4.420 4.340 -0.006 0.000 0.265 218 R C -1.961 174.430 176.300 0.152 0.000 1.026 218 R CA -1.279 54.925 56.100 0.174 0.000 1.142 218 R CB -0.052 30.385 30.300 0.229 0.000 1.027 218 R HN 0.384 nan 8.270 nan 0.000 0.465 219 P HA -0.002 nan 4.420 nan 0.000 0.268 219 P C -0.846 176.380 177.300 -0.124 0.000 1.204 219 P CA 0.318 63.428 63.100 0.016 0.000 0.768 219 P CB 0.449 32.170 31.700 0.034 0.000 0.842 220 H N 1.633 120.382 119.070 -0.536 0.000 2.459 220 H HA 0.466 5.018 4.556 -0.006 0.000 0.332 220 H C -0.703 174.223 175.328 -0.671 0.000 1.094 220 H CA -1.088 54.170 56.048 -1.317 0.000 1.224 220 H CB 1.399 30.540 29.762 -1.036 0.000 1.449 220 H HN 0.234 nan 8.280 nan 0.000 0.484 221 V N 6.387 126.147 119.914 -0.256 0.000 2.435 221 V HA 0.422 4.539 4.120 -0.006 0.000 0.290 221 V C -0.176 175.989 176.094 0.119 0.000 1.030 221 V CA -0.809 61.524 62.300 0.055 0.000 0.881 221 V CB 1.057 32.938 31.823 0.097 0.000 0.983 221 V HN 0.901 nan 8.190 nan 0.000 0.445 222 R N 4.604 125.124 120.500 0.034 0.000 2.698 222 R HA 0.224 4.561 4.340 -0.006 0.000 0.266 222 R C 1.393 177.626 176.300 -0.112 0.000 1.026 222 R CA 0.456 56.542 56.100 -0.023 0.000 1.102 222 R CB 0.180 30.452 30.300 -0.048 0.000 0.978 222 R HN 0.979 nan 8.270 nan 0.000 0.436 223 G N 1.738 110.375 108.800 -0.272 0.000 2.707 223 G HA2 -0.114 3.842 3.960 -0.006 0.000 0.192 223 G HA3 -0.114 3.842 3.960 -0.006 0.000 0.192 223 G C -0.018 174.665 174.900 -0.361 0.000 1.471 223 G CA 0.355 44.999 45.100 -0.761 0.000 0.865 223 G HN 0.805 nan 8.290 nan 0.000 0.529 224 A N -0.548 122.162 122.820 -0.182 0.000 2.547 224 A HA 0.420 4.737 4.320 -0.006 0.000 0.269 224 A C 1.112 178.655 177.584 -0.069 0.000 1.041 224 A CA 1.643 53.650 52.037 -0.050 0.000 0.855 224 A CB -1.002 17.993 19.000 -0.008 0.000 0.934 224 A HN 2.250 nan 8.150 nan 0.000 0.521 225 A N 1.925 124.708 122.820 -0.062 0.000 2.533 225 A HA 0.212 4.529 4.320 -0.006 0.000 0.218 225 A C 0.117 177.678 177.584 -0.039 0.000 2.851 225 A CA 0.452 52.463 52.037 -0.044 0.000 1.585 225 A CB -1.580 17.393 19.000 -0.045 0.000 0.169 225 A HN 0.954 nan 8.150 nan 0.000 0.564 226 M N -0.578 118.994 119.600 -0.047 0.000 2.744 226 M HA 0.504 4.981 4.480 -0.006 0.000 0.283 226 M C -0.662 175.629 176.300 -0.015 0.000 1.275 226 M CA -0.915 54.368 55.300 -0.029 0.000 0.796 226 M CB 1.181 33.760 32.600 -0.034 0.000 1.739 226 M HN 0.229 nan 8.290 nan 0.000 0.454 227 N N 1.299 119.996 118.700 -0.005 0.000 2.489 227 N HA 0.383 5.120 4.740 -0.006 0.000 0.284 227 N C -2.062 173.453 175.510 0.009 0.000 1.158 227 N CA -1.342 51.708 53.050 0.001 0.000 0.965 227 N CB 0.447 38.933 38.487 -0.002 0.000 1.195 227 N HN 0.392 nan 8.380 nan 0.000 0.506 228 P HA -0.210 nan 4.420 nan 0.000 0.219 228 P C 0.784 178.083 177.300 -0.001 0.000 1.144 228 P CA 1.188 64.296 63.100 0.013 0.000 0.806 228 P CB 0.156 31.862 31.700 0.010 0.000 0.771 229 V N 0.940 120.851 119.914 -0.005 0.000 2.453 229 V HA -0.140 3.976 4.120 -0.006 0.000 0.247 229 V C 2.065 178.143 176.094 -0.025 0.000 1.048 229 V CA 2.092 64.384 62.300 -0.013 0.000 1.049 229 V CB -1.075 30.742 31.823 -0.010 0.000 0.672 229 V HN 0.121 nan 8.190 nan 0.000 0.457 230 D N -1.936 118.452 120.400 -0.019 0.000 2.346 230 D HA 0.104 4.740 4.640 -0.006 0.000 0.206 230 D C 0.605 176.885 176.300 -0.034 0.000 1.001 230 D CA 0.570 54.551 54.000 -0.033 0.000 0.871 230 D CB 0.491 41.280 40.800 -0.019 0.000 0.943 230 D HN 0.477 nan 8.370 nan 0.000 0.518 231 H N -1.294 117.685 119.070 -0.151 0.000 3.060 231 H HA 0.126 4.679 4.556 -0.005 0.000 0.330 231 H C -2.297 172.921 175.328 -0.184 0.000 1.305 231 H CA -0.958 54.956 56.048 -0.225 0.000 1.209 231 H CB 1.976 31.587 29.762 -0.251 0.000 1.913 231 H HN -0.382 nan 8.280 nan 0.000 0.534 232 P HA -0.114 nan 4.420 nan 0.000 0.212 232 P C -0.117 177.329 177.300 0.244 0.000 1.178 232 P CA 1.552 64.657 63.100 0.008 0.000 0.915 232 P CB -0.028 31.564 31.700 -0.180 0.000 0.788 233 H N -1.499 117.746 119.070 0.293 0.000 2.679 233 H HA 0.442 4.994 4.556 -0.005 0.000 0.369 233 H C 0.618 175.954 175.328 0.014 0.000 1.178 233 H CA -0.396 55.682 56.048 0.050 0.000 1.419 233 H CB -0.020 29.695 29.762 -0.078 0.000 1.458 233 H HN 0.233 nan 8.280 nan 0.000 0.605 234 G N 0.097 108.958 108.800 0.102 0.000 2.781 234 G HA2 0.378 4.334 3.960 -0.006 0.000 0.468 234 G HA3 0.378 4.334 3.960 -0.006 0.000 0.468 234 G C -0.068 174.847 174.900 0.026 0.000 1.186 234 G CA -0.266 44.854 45.100 0.034 0.000 1.220 234 G HN 1.121 nan 8.290 nan 0.000 0.564 235 G N 0.340 109.147 108.800 0.011 0.000 2.233 235 G HA2 0.563 4.520 3.960 -0.006 0.000 0.162 235 G HA3 0.563 4.520 3.960 -0.006 0.000 0.162 235 G C 1.231 176.133 174.900 0.003 0.000 1.327 235 G CA 1.311 46.416 45.100 0.007 0.000 1.187 235 G HN 2.445 nan 8.290 nan 0.000 0.479 236 G N 0.940 109.742 108.800 0.003 0.000 2.040 236 G HA2 0.047 4.004 3.960 -0.006 0.000 0.246 236 G HA3 0.047 4.004 3.960 -0.006 0.000 0.246 236 G C 0.354 175.251 174.900 -0.004 0.000 0.758 236 G CA 1.643 46.742 45.100 -0.000 0.000 1.069 236 G HN 0.668 nan 8.290 nan 0.000 0.367 237 E N -0.281 119.917 120.200 -0.005 0.000 2.345 237 E HA 0.549 4.895 4.350 -0.006 0.000 0.259 237 E C 0.911 177.506 176.600 -0.009 0.000 1.117 237 E CA 0.539 56.934 56.400 -0.008 0.000 0.913 237 E CB 1.357 31.052 29.700 -0.007 0.000 1.057 237 E HN 1.212 nan 8.360 nan 0.000 0.432 238 G N 2.218 111.011 108.800 -0.011 0.000 2.511 238 G HA2 -0.102 3.855 3.960 -0.006 0.000 0.205 238 G HA3 -0.102 3.855 3.960 -0.006 0.000 0.205 238 G C -0.291 174.600 174.900 -0.015 0.000 1.098 238 G CA -0.374 44.719 45.100 -0.012 0.000 0.812 238 G HN 0.373 nan 8.290 nan 0.000 0.497 239 R N -2.123 118.366 120.500 -0.018 0.000 3.683 239 R HA 0.106 4.442 4.340 -0.006 0.000 0.557 239 R C 0.041 176.327 176.300 -0.025 0.000 0.304 239 R CA 1.580 57.666 56.100 -0.023 0.000 1.724 239 R CB -1.261 29.025 30.300 -0.024 0.000 1.069 239 R HN 2.373 nan 8.270 nan 0.000 0.564 240 A N 1.443 124.244 122.820 -0.033 0.000 2.590 240 A HA 0.535 4.851 4.320 -0.006 0.000 0.294 240 A C -2.537 175.014 177.584 -0.055 0.000 1.046 240 A CA -0.837 51.179 52.037 -0.036 0.000 0.684 240 A CB 1.621 20.604 19.000 -0.027 0.000 1.279 240 A HN 0.505 nan 8.150 nan 0.000 0.415 241 P HA 0.441 nan 4.420 nan 0.000 0.219 241 P C 0.481 177.713 177.300 -0.114 0.000 1.847 241 P CA -0.243 62.809 63.100 -0.081 0.000 1.059 241 P CB 0.483 32.147 31.700 -0.059 0.000 1.900 242 R N 1.833 122.229 120.500 -0.174 0.000 3.176 242 R HA -0.270 4.067 4.340 -0.006 0.000 0.242 242 R C 1.390 177.630 176.300 -0.101 0.000 0.813 242 R CA 2.859 58.801 56.100 -0.263 0.000 1.271 242 R CB -2.258 27.826 30.300 -0.359 0.000 0.686 242 R HN 0.602 nan 8.270 nan 0.000 0.571 243 G N -0.314 108.439 108.800 -0.078 0.000 2.370 243 G HA2 -0.051 3.905 3.960 -0.006 0.000 0.174 243 G HA3 -0.051 3.905 3.960 -0.006 0.000 0.174 243 G C -0.456 174.435 174.900 -0.016 0.000 1.002 243 G CA 0.489 45.573 45.100 -0.028 0.000 0.730 243 G HN 0.550 nan 8.290 nan 0.000 0.497 244 R N -0.545 119.935 120.500 -0.033 0.000 0.961 244 R HA -0.046 4.291 4.340 -0.006 0.000 0.431 244 R C -3.300 173.016 176.300 0.027 0.000 1.361 244 R CA 0.698 56.792 56.100 -0.010 0.000 1.076 244 R CB -1.158 29.142 30.300 -0.001 0.000 3.235 244 R HN 0.273 nan 8.270 nan 0.000 0.516 245 P HA 0.427 nan 4.420 nan 0.000 0.312 245 P C -2.646 174.702 177.300 0.080 0.000 1.499 245 P CA -1.735 61.389 63.100 0.039 0.000 1.128 245 P CB 1.726 33.455 31.700 0.048 0.000 1.264 246 P HA 0.054 nan 4.420 nan 0.000 0.251 246 P C -0.750 176.673 177.300 0.206 0.000 1.105 246 P CA 1.330 64.522 63.100 0.152 0.000 0.775 246 P CB -0.224 31.529 31.700 0.089 0.000 0.689 247 A N 3.006 126.022 122.820 0.327 0.000 2.485 247 A HA 0.761 5.078 4.320 -0.006 0.000 0.292 247 A C 0.056 177.463 177.584 -0.295 0.000 1.147 247 A CA -0.282 51.748 52.037 -0.012 0.000 0.750 247 A CB 1.354 20.331 19.000 -0.039 0.000 1.331 247 A HN 0.442 nan 8.150 nan 0.000 0.419 248 S N -0.150 115.168 115.700 -0.636 0.000 2.730 248 S HA 0.579 5.046 4.470 -0.006 0.000 0.284 248 S C -2.120 171.812 174.600 -1.112 0.000 1.153 248 S CA -1.064 56.604 58.200 -0.886 0.000 0.995 248 S CB 0.966 63.257 63.200 -1.515 0.000 1.058 248 S HN 0.313 nan 8.310 nan 0.000 0.552 249 P HA -0.093 nan 4.420 nan 0.000 0.216 249 P C 0.903 177.534 177.300 -1.115 0.000 1.150 249 P CA 1.400 63.622 63.100 -1.463 0.000 0.843 249 P CB -0.054 30.676 31.700 -1.618 0.000 0.787 250 W N -1.771 119.263 121.300 -0.443 0.000 2.658 250 W HA 0.301 4.959 4.660 -0.004 0.000 0.263 250 W C 1.390 177.758 176.519 -0.252 0.000 1.274 250 W CA 1.195 58.394 57.345 -0.244 0.000 1.343 250 W CB -1.078 28.375 29.460 -0.012 0.000 1.106 250 W HN 0.156 nan 8.180 nan 0.000 0.615 251 G N -0.578 108.033 108.800 -0.314 0.000 2.184 251 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.206 251 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.206 251 G C -0.085 174.802 174.900 -0.022 0.000 0.995 251 G CA -0.282 44.715 45.100 -0.171 0.000 0.651 251 G HN 0.162 nan 8.290 nan 0.000 0.511 252 W N 1.920 123.281 121.300 0.101 0.000 2.316 252 W HA 0.677 5.334 4.660 -0.004 0.000 0.311 252 W C 0.380 176.951 176.519 0.086 0.000 1.217 252 W CA -1.323 56.075 57.345 0.088 0.000 1.199 252 W CB 0.106 29.624 29.460 0.096 0.000 1.202 252 W HN 0.191 nan 8.180 nan 0.000 0.528 253 Q N 1.804 121.778 119.800 0.290 0.000 2.342 253 Q HA -0.096 4.241 4.340 -0.006 0.000 0.330 253 Q C 0.717 176.915 176.000 0.331 0.000 1.117 253 Q CA 0.928 56.860 55.803 0.215 0.000 1.010 253 Q CB 0.502 29.344 28.738 0.173 0.000 1.204 253 Q HN 0.578 nan 8.270 nan 0.000 0.400 254 T N 0.839 115.529 114.554 0.226 0.000 3.296 254 T HA 0.201 4.548 4.350 -0.006 0.000 0.285 254 T C -0.843 173.981 174.700 0.206 0.000 1.014 254 T CA -0.537 61.734 62.100 0.285 0.000 0.920 254 T CB 0.067 69.018 68.868 0.138 0.000 1.143 254 T HN 0.467 nan 8.240 nan 0.000 0.522 255 K N 0.025 120.522 120.400 0.162 0.000 2.920 255 K HA 0.695 5.012 4.320 -0.006 0.000 0.175 255 K C 0.711 177.370 176.600 0.097 0.000 1.099 255 K CA -0.604 55.752 56.287 0.115 0.000 0.939 255 K CB 0.334 32.885 32.500 0.085 0.000 1.148 255 K HN 0.100 nan 8.250 nan 0.000 0.613 256 G N 0.827 109.688 108.800 0.102 0.000 2.134 256 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.209 256 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.209 256 G C -0.660 174.284 174.900 0.074 0.000 0.993 256 G CA -0.193 44.952 45.100 0.076 0.000 0.669 256 G HN 0.514 nan 8.290 nan 0.000 0.519 257 L N 1.378 122.659 121.223 0.097 0.000 2.268 257 L HA 0.504 4.841 4.340 -0.006 0.000 0.289 257 L C 0.741 177.640 176.870 0.048 0.000 1.064 257 L CA -0.770 54.120 54.840 0.083 0.000 0.824 257 L CB 0.207 42.342 42.059 0.127 0.000 1.202 257 L HN 0.101 nan 8.230 nan 0.000 0.433 258 K N 2.686 123.102 120.400 0.026 0.000 2.489 258 K HA -0.024 4.293 4.320 -0.006 0.000 0.278 258 K C 0.669 177.253 176.600 -0.027 0.000 1.000 258 K CA 0.234 56.522 56.287 0.002 0.000 1.012 258 K CB 1.070 33.571 32.500 0.002 0.000 0.903 258 K HN 0.598 nan 8.250 nan 0.000 0.485 259 T N 1.931 116.453 114.554 -0.053 0.000 3.038 259 T HA -0.006 4.340 4.350 -0.006 0.000 0.244 259 T C 0.280 174.928 174.700 -0.088 0.000 1.016 259 T CA -0.053 61.988 62.100 -0.099 0.000 1.098 259 T CB 0.188 68.958 68.868 -0.162 0.000 0.954 259 T HN 0.626 nan 8.240 nan 0.000 0.469 260 R N 3.086 123.547 120.500 -0.065 0.000 2.619 260 R HA -0.008 4.328 4.340 -0.006 0.000 0.268 260 R C -0.144 176.124 176.300 -0.053 0.000 0.990 260 R CA 0.214 56.279 56.100 -0.058 0.000 1.092 260 R CB 0.255 30.530 30.300 -0.041 0.000 0.935 260 R HN 0.220 nan 8.270 nan 0.000 0.415 261 K N 4.419 124.786 120.400 -0.055 0.000 2.312 261 K HA 0.080 4.396 4.320 -0.006 0.000 0.287 261 K C 0.564 177.142 176.600 -0.037 0.000 1.062 261 K CA -0.675 55.583 56.287 -0.048 0.000 0.934 261 K CB 1.439 33.908 32.500 -0.053 0.000 1.027 261 K HN 0.703 nan 8.250 nan 0.000 0.478 262 R N 2.957 123.440 120.500 -0.028 0.000 2.171 262 R HA -0.255 4.081 4.340 -0.006 0.000 0.232 262 R C 1.804 178.091 176.300 -0.022 0.000 1.116 262 R CA 2.384 58.472 56.100 -0.020 0.000 0.901 262 R CB -0.157 30.135 30.300 -0.014 0.000 0.850 262 R HN 0.778 nan 8.270 nan 0.000 0.431 263 R N 0.955 121.442 120.500 -0.022 0.000 2.165 263 R HA -0.196 4.140 4.340 -0.006 0.000 0.254 263 R C 0.758 177.039 176.300 -0.031 0.000 1.153 263 R CA 1.499 57.585 56.100 -0.023 0.000 0.971 263 R CB -0.651 29.636 30.300 -0.023 0.000 0.878 263 R HN 0.263 nan 8.270 nan 0.000 0.449 264 K N 1.130 121.506 120.400 -0.041 0.000 2.538 264 K HA -0.156 4.161 4.320 -0.006 0.000 0.264 264 K C -1.480 175.079 176.600 -0.068 0.000 1.010 264 K CA -0.162 56.092 56.287 -0.056 0.000 1.107 264 K CB 0.566 33.031 32.500 -0.060 0.000 0.780 264 K HN 0.005 nan 8.250 nan 0.000 0.466 265 P HA -0.111 nan 4.420 nan 0.000 0.219 265 P C -0.118 177.060 177.300 -0.203 0.000 1.146 265 P CA 0.908 63.934 63.100 -0.124 0.000 0.808 265 P CB 0.201 31.820 31.700 -0.136 0.000 0.779 266 S N -0.384 115.190 115.700 -0.210 0.000 2.584 266 S HA 0.341 4.808 4.470 -0.006 0.000 0.270 266 S C 0.353 174.894 174.600 -0.097 0.000 1.346 266 S CA 0.318 58.370 58.200 -0.247 0.000 1.018 266 S CB 0.018 63.122 63.200 -0.160 0.000 0.899 266 S HN 0.292 nan 8.310 nan 0.000 0.542 267 S N 0.309 116.013 115.700 0.006 0.000 3.958 267 S HA 0.002 4.469 4.470 -0.006 0.000 0.632 267 S C 0.376 175.123 174.600 0.245 0.000 0.679 267 S CA -0.385 57.866 58.200 0.085 0.000 1.019 267 S CB -0.344 62.880 63.200 0.039 0.000 0.750 267 S HN 0.880 nan 8.310 nan 0.000 0.653 268 R N -1.138 119.481 120.500 0.198 0.000 3.997 268 R HA -0.243 4.094 4.340 -0.006 0.000 0.431 268 R C -0.013 176.420 176.300 0.222 0.000 1.066 268 R CA 2.209 58.447 56.100 0.230 0.000 1.382 268 R CB -1.474 29.034 30.300 0.346 0.000 1.978 268 R HN 0.501 nan 8.270 nan 0.000 0.550 269 F N -0.392 119.508 119.950 -0.083 0.000 2.798 269 F HA 0.325 4.848 4.527 -0.006 0.000 0.328 269 F C 0.425 176.160 175.800 -0.107 0.000 1.098 269 F CA -0.558 57.356 58.000 -0.143 0.000 1.172 269 F CB 0.714 39.621 39.000 -0.156 0.000 1.072 269 F HN -0.060 nan 8.300 nan 0.000 0.555 270 I N -1.464 119.166 120.570 0.099 0.000 2.828 270 I HA 0.703 4.870 4.170 -0.006 0.000 0.302 270 I C -1.032 175.096 176.117 0.018 0.000 1.101 270 I CA -1.696 59.630 61.300 0.043 0.000 1.031 270 I CB 1.951 39.975 38.000 0.041 0.000 1.231 270 I HN -0.090 nan 8.210 nan 0.000 0.427 271 I N 4.331 124.905 120.570 0.006 0.000 2.595 271 I HA 0.792 4.959 4.170 -0.006 0.000 0.276 271 I C 0.284 176.403 176.117 0.003 0.000 1.109 271 I CA -0.073 61.227 61.300 0.001 0.000 1.084 271 I CB 0.899 38.894 38.000 -0.008 0.000 1.206 271 I HN 1.188 nan 8.210 nan 0.000 0.486 272 A N 3.024 125.847 122.820 0.006 0.000 6.131 272 A HA 0.352 4.669 4.320 -0.006 0.000 0.421 272 A C 0.296 177.884 177.584 0.006 0.000 1.585 272 A CA 0.925 52.965 52.037 0.006 0.000 0.641 272 A CB -0.715 18.288 19.000 0.005 0.000 2.282 272 A HN 1.990 nan 8.150 nan 0.000 0.449 273 R N 0.000 120.504 120.500 0.007 0.000 2.786 273 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535