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 1qrl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQEITVDEFS NIRENPVTPW NPEPSAPVID PTAYIDPQAS VIGEVTIGAN DATA SEQUENCE VMVSPMASIR SDEGMPIFVG DRSNVQDGVV LHALETINEE GEPIEDNIVE DATA SEQUENCE VDGKEYAVYI GNNVSLAHQS QVHGPAAVGD DTFIGMQAFV FKSKVGNNCV DATA SEQUENCE LEPRSAAIGV TIPDGRYIPA GMVVTSQAEA DKLPEVTDDY AYSHTNEAVV DATA SEQUENCE YVNVHLAEGY KETS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 Q N 1.064 120.867 119.800 0.005 0.000 2.169 1 Q HA -0.270 4.069 4.340 -0.000 0.000 0.193 1 Q C -0.623 175.382 176.000 0.007 0.000 0.674 1 Q CA 2.090 57.896 55.803 0.005 0.000 1.468 1 Q CB -1.881 26.859 28.738 0.004 0.000 1.784 1 Q HN 0.894 nan 8.270 nan 0.000 0.697 2 E N 0.245 120.450 120.200 0.008 0.000 2.272 2 E HA -0.264 4.086 4.350 -0.000 0.000 0.160 2 E C 0.379 176.986 176.600 0.012 0.000 1.627 2 E CA 0.553 56.960 56.400 0.011 0.000 0.641 2 E CB -0.635 29.073 29.700 0.013 0.000 1.060 2 E HN 0.520 nan 8.360 nan 0.000 0.324 3 I N 0.489 121.065 120.570 0.010 0.000 2.242 3 I HA -0.451 3.719 4.170 -0.000 0.000 0.242 3 I C 1.772 177.896 176.117 0.013 0.000 0.998 3 I CA 2.811 64.117 61.300 0.010 0.000 1.283 3 I CB -0.621 37.384 38.000 0.008 0.000 0.985 3 I HN 0.733 nan 8.210 nan 0.000 0.415 4 T N -4.417 110.148 114.554 0.018 0.000 2.630 4 T HA 0.505 4.855 4.350 -0.000 0.000 0.225 4 T C 0.299 175.015 174.700 0.027 0.000 0.897 4 T CA 0.094 62.206 62.100 0.021 0.000 1.316 4 T CB 0.992 69.875 68.868 0.025 0.000 1.743 4 T HN -0.018 nan 8.240 nan 0.000 0.436 5 V N -1.830 118.106 119.914 0.037 0.000 3.440 5 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 5 V C -0.205 175.934 176.094 0.075 0.000 1.555 5 V CA 0.267 62.593 62.300 0.043 0.000 1.095 5 V CB -0.574 31.265 31.823 0.026 0.000 0.936 5 V HN 0.984 nan 8.190 nan 0.000 0.452 6 D N 2.109 122.566 120.400 0.095 0.000 3.142 6 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 6 D C 0.290 176.755 176.300 0.275 0.000 1.193 6 D CA 1.786 55.889 54.000 0.172 0.000 0.900 6 D CB -0.470 40.436 40.800 0.177 0.000 0.886 6 D HN 1.068 nan 8.370 nan 0.000 0.399 7 E N 1.745 122.054 120.200 0.182 0.000 2.301 7 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 7 E C 0.217 176.948 176.600 0.218 0.000 1.030 7 E CA 0.166 56.620 56.400 0.091 0.000 0.852 7 E CB 0.694 30.409 29.700 0.024 0.000 1.060 7 E HN 0.784 nan 8.360 nan 0.000 0.401 8 F N -1.342 118.603 119.950 -0.009 0.000 2.878 8 F HA 0.600 5.127 4.527 -0.000 0.000 0.322 8 F C -0.584 175.208 175.800 -0.014 0.000 1.154 8 F CA -0.824 57.169 58.000 -0.011 0.000 0.896 8 F CB 0.936 39.929 39.000 -0.011 0.000 1.313 8 F HN 0.403 nan 8.300 nan 0.000 0.451 9 S N 0.833 116.641 115.700 0.181 0.000 2.475 9 S HA 0.341 4.811 4.470 -0.000 0.000 0.298 9 S C 0.350 175.103 174.600 0.255 0.000 1.119 9 S CA -0.268 57.981 58.200 0.081 0.000 1.085 9 S CB 0.804 64.027 63.200 0.037 0.000 1.028 9 S HN 0.868 nan 8.310 nan 0.000 0.489 10 N N 4.390 123.198 118.700 0.178 0.000 2.412 10 N HA 0.059 4.799 4.740 -0.000 0.000 0.184 10 N C -0.117 175.435 175.510 0.070 0.000 1.101 10 N CA 0.289 53.451 53.050 0.187 0.000 0.881 10 N CB -0.090 38.492 38.487 0.158 0.000 0.969 10 N HN 0.576 nan 8.380 nan 0.000 0.459 11 I N 1.273 121.866 120.570 0.038 0.000 2.382 11 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 11 I C -0.189 175.941 176.117 0.021 0.000 1.007 11 I CA -0.577 60.729 61.300 0.010 0.000 1.142 11 I CB 1.083 39.072 38.000 -0.017 0.000 1.289 11 I HN -0.159 nan 8.210 nan 0.000 0.453 12 R N 3.302 123.817 120.500 0.025 0.000 2.799 12 R HA 0.690 5.030 4.340 -0.000 0.000 0.270 12 R C -0.373 175.941 176.300 0.024 0.000 1.010 12 R CA -0.944 55.172 56.100 0.027 0.000 0.916 12 R CB 1.318 31.639 30.300 0.036 0.000 1.228 12 R HN 0.571 nan 8.270 nan 0.000 0.469 13 E N 1.030 121.243 120.200 0.021 0.000 2.374 13 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 13 E C -0.200 176.414 176.600 0.024 0.000 1.101 13 E CA -0.681 55.731 56.400 0.020 0.000 0.907 13 E CB 0.110 29.817 29.700 0.012 0.000 1.014 13 E HN 0.609 nan 8.360 nan 0.000 0.427 14 N N 1.152 119.870 118.700 0.030 0.000 2.445 14 N HA 0.428 5.168 4.740 -0.000 0.000 0.264 14 N C -2.390 173.124 175.510 0.007 0.000 1.227 14 N CA -1.799 51.273 53.050 0.037 0.000 0.963 14 N CB 0.498 39.024 38.487 0.064 0.000 1.188 14 N HN 0.377 nan 8.380 nan 0.000 0.491 15 P HA 0.156 nan 4.420 nan 0.000 0.279 15 P C -0.551 176.685 177.300 -0.105 0.000 1.252 15 P CA -0.557 62.515 63.100 -0.046 0.000 0.811 15 P CB 0.743 32.419 31.700 -0.041 0.000 1.035 16 V N 2.019 121.865 119.914 -0.114 0.000 2.572 16 V HA 0.272 4.391 4.120 -0.000 0.000 0.291 16 V C 1.167 177.098 176.094 -0.272 0.000 1.039 16 V CA 0.693 62.895 62.300 -0.163 0.000 1.055 16 V CB 0.133 31.886 31.823 -0.116 0.000 0.969 16 V HN 0.927 nan 8.190 nan 0.000 0.482 17 T N 2.763 117.055 114.554 -0.437 0.000 2.804 17 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 17 T C -2.354 172.001 174.700 -0.575 0.000 1.099 17 T CA -1.743 59.934 62.100 -0.705 0.000 1.011 17 T CB 1.955 69.881 68.868 -1.570 0.000 1.291 17 T HN 0.300 nan 8.240 nan 0.000 0.523 18 P HA 0.082 nan 4.420 nan 0.000 0.220 18 P C 0.673 177.950 177.300 -0.038 0.000 1.148 18 P CA 0.877 63.875 63.100 -0.170 0.000 0.803 18 P CB -0.195 31.511 31.700 0.011 0.000 0.782 19 W N -1.670 119.638 121.300 0.012 0.000 3.239 19 W HA 0.415 5.074 4.660 -0.001 0.000 0.348 19 W C -0.223 176.302 176.519 0.009 0.000 1.183 19 W CA -0.385 56.967 57.345 0.010 0.000 1.819 19 W CB -1.039 28.428 29.460 0.013 0.000 1.091 19 W HN -0.177 nan 8.180 nan 0.000 0.629 20 N N 1.127 119.701 118.700 -0.211 0.000 2.722 20 N HA 0.242 4.982 4.740 -0.000 0.000 0.242 20 N C -1.949 173.484 175.510 -0.128 0.000 1.398 20 N CA -1.631 51.349 53.050 -0.117 0.000 0.755 20 N CB 1.113 39.500 38.487 -0.167 0.000 1.268 20 N HN -0.303 nan 8.380 nan 0.000 0.522 21 P HA -0.018 nan 4.420 nan 0.000 0.219 21 P C -0.479 176.793 177.300 -0.045 0.000 1.150 21 P CA 1.169 64.234 63.100 -0.059 0.000 0.814 21 P CB 0.381 32.063 31.700 -0.029 0.000 0.787 22 E N 0.387 120.570 120.200 -0.028 0.000 2.141 22 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 22 E C -2.429 174.164 176.600 -0.011 0.000 0.883 22 E CA -2.648 53.742 56.400 -0.017 0.000 0.744 22 E CB 1.018 30.715 29.700 -0.005 0.000 1.150 22 E HN 0.118 nan 8.360 nan 0.000 0.420 23 P HA 0.089 nan 4.420 nan 0.000 0.267 23 P C -0.676 176.628 177.300 0.007 0.000 1.200 23 P CA -0.038 63.058 63.100 -0.007 0.000 0.772 23 P CB 0.709 32.402 31.700 -0.012 0.000 0.855 24 S N 0.302 116.012 115.700 0.018 0.000 2.542 24 S HA 0.773 5.242 4.470 -0.000 0.000 0.293 24 S C -0.612 174.003 174.600 0.025 0.000 1.089 24 S CA -0.683 57.532 58.200 0.024 0.000 0.961 24 S CB 2.074 65.295 63.200 0.035 0.000 1.062 24 S HN 0.591 nan 8.310 nan 0.000 0.483 25 A N 2.361 125.194 122.820 0.021 0.000 2.340 25 A HA 0.858 5.177 4.320 -0.000 0.000 0.331 25 A C -2.914 174.681 177.584 0.019 0.000 1.140 25 A CA -2.182 49.866 52.037 0.018 0.000 0.801 25 A CB 0.052 19.059 19.000 0.012 0.000 1.234 25 A HN 0.524 nan 8.150 nan 0.000 0.469 26 P HA 0.190 nan 4.420 nan 0.000 0.267 26 P C -0.821 176.482 177.300 0.005 0.000 1.200 26 P CA 0.153 63.258 63.100 0.008 0.000 0.772 26 P CB 0.577 32.273 31.700 -0.006 0.000 0.855 27 V N 5.529 125.447 119.914 0.007 0.000 2.313 27 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 27 V C 0.224 176.307 176.094 -0.017 0.000 1.017 27 V CA -0.139 62.164 62.300 0.006 0.000 0.823 27 V CB 0.395 32.235 31.823 0.029 0.000 1.010 27 V HN 0.389 nan 8.190 nan 0.000 0.443 28 I N 3.700 124.256 120.570 -0.023 0.000 2.389 28 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 28 I C 0.221 176.320 176.117 -0.029 0.000 0.999 28 I CA -0.492 60.784 61.300 -0.041 0.000 1.129 28 I CB 1.725 39.698 38.000 -0.046 0.000 1.288 28 I HN 0.520 nan 8.210 nan 0.000 0.444 29 D N 8.267 128.645 120.400 -0.036 0.000 2.488 29 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 29 D C -1.589 174.704 176.300 -0.012 0.000 1.138 29 D CA -0.999 52.989 54.000 -0.020 0.000 0.873 29 D CB 1.716 42.501 40.800 -0.026 0.000 1.183 29 D HN 0.248 nan 8.370 nan 0.000 0.458 30 P HA -0.136 nan 4.420 nan 0.000 0.218 30 P C 1.111 178.419 177.300 0.013 0.000 1.146 30 P CA 1.428 64.531 63.100 0.005 0.000 0.813 30 P CB -0.002 31.702 31.700 0.006 0.000 0.778 31 T N -4.542 110.017 114.554 0.008 0.000 3.129 31 T HA 0.405 4.755 4.350 -0.000 0.000 0.251 31 T C 0.853 175.568 174.700 0.025 0.000 1.117 31 T CA -0.132 61.975 62.100 0.012 0.000 1.034 31 T CB -0.468 68.397 68.868 -0.006 0.000 0.968 31 T HN 0.023 nan 8.240 nan 0.000 0.526 32 A N 1.015 123.845 122.820 0.016 0.000 2.304 32 A HA 0.586 4.905 4.320 -0.000 0.000 0.271 32 A C -0.814 176.822 177.584 0.087 0.000 1.091 32 A CA -0.720 51.334 52.037 0.027 0.000 0.812 32 A CB 0.186 19.172 19.000 -0.024 0.000 1.056 32 A HN 0.561 nan 8.150 nan 0.000 0.489 33 Y N 2.280 122.567 120.300 -0.021 0.000 2.328 33 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 33 Y C -0.867 175.007 175.900 -0.045 0.000 0.966 33 Y CA -1.356 56.736 58.100 -0.015 0.000 1.136 33 Y CB 1.008 39.481 38.460 0.021 0.000 1.170 33 Y HN 0.432 nan 8.280 nan 0.000 0.470 34 I N 5.912 126.079 120.570 -0.672 0.000 2.330 34 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 34 I C -0.038 175.551 176.117 -0.880 0.000 1.001 34 I CA -0.740 60.225 61.300 -0.558 0.000 1.193 34 I CB 0.820 38.642 38.000 -0.297 0.000 1.345 34 I HN 0.724 nan 8.210 nan 0.000 0.461 35 D N 9.042 129.044 120.400 -0.663 0.000 2.423 35 D HA 0.092 4.732 4.640 -0.000 0.000 0.238 35 D C -1.300 174.845 176.300 -0.259 0.000 1.142 35 D CA -0.735 53.004 54.000 -0.435 0.000 0.884 35 D CB 1.260 41.967 40.800 -0.155 0.000 1.199 35 D HN 0.301 nan 8.370 nan 0.000 0.438 36 P HA -0.143 nan 4.420 nan 0.000 0.220 36 P C 0.337 177.633 177.300 -0.007 0.000 1.148 36 P CA 1.201 64.258 63.100 -0.071 0.000 0.803 36 P CB 0.199 31.880 31.700 -0.032 0.000 0.782 37 Q N -0.919 118.878 119.800 -0.004 0.000 2.222 37 Q HA 0.350 4.690 4.340 -0.000 0.000 0.206 37 Q C 0.421 176.427 176.000 0.009 0.000 0.877 37 Q CA -0.461 55.362 55.803 0.033 0.000 0.958 37 Q CB 0.359 29.117 28.738 0.033 0.000 1.075 37 Q HN 0.142 nan 8.270 nan 0.000 0.483 38 A N 0.362 123.167 122.820 -0.026 0.000 2.269 38 A HA 0.619 4.939 4.320 -0.000 0.000 0.319 38 A C -0.399 177.178 177.584 -0.013 0.000 1.110 38 A CA -0.437 51.580 52.037 -0.034 0.000 0.847 38 A CB 1.563 20.519 19.000 -0.072 0.000 1.161 38 A HN 0.075 nan 8.150 nan 0.000 0.497 39 S N -0.472 115.219 115.700 -0.015 0.000 2.500 39 S HA 0.630 5.099 4.470 -0.000 0.000 0.301 39 S C -1.356 173.237 174.600 -0.012 0.000 1.092 39 S CA -0.439 57.759 58.200 -0.004 0.000 1.030 39 S CB 0.968 64.160 63.200 -0.013 0.000 1.031 39 S HN 0.923 nan 8.310 nan 0.000 0.483 40 V N 6.363 126.273 119.914 -0.006 0.000 2.488 40 V HA 0.542 4.662 4.120 -0.000 0.000 0.293 40 V C -0.801 175.298 176.094 0.008 0.000 1.027 40 V CA -0.466 61.829 62.300 -0.009 0.000 0.862 40 V CB 1.239 33.044 31.823 -0.030 0.000 1.008 40 V HN 0.851 nan 8.190 nan 0.000 0.428 41 I N 3.788 124.371 120.570 0.022 0.000 2.545 41 I HA 0.825 4.994 4.170 -0.000 0.000 0.292 41 I C 0.855 177.000 176.117 0.046 0.000 1.040 41 I CA 0.061 61.382 61.300 0.035 0.000 1.068 41 I CB 1.970 39.996 38.000 0.042 0.000 1.251 41 I HN 0.864 nan 8.210 nan 0.000 0.424 42 G N 4.874 113.700 108.800 0.043 0.000 2.512 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 42 G C -0.109 174.821 174.900 0.050 0.000 1.246 42 G CA -0.246 44.885 45.100 0.052 0.000 0.919 42 G HN 0.769 nan 8.290 nan 0.000 0.577 43 E N 0.283 120.521 120.200 0.062 0.000 1.802 43 E HA 0.459 4.808 4.350 -0.000 0.000 0.265 43 E C -0.339 176.307 176.600 0.076 0.000 1.168 43 E CA -0.328 56.111 56.400 0.066 0.000 1.033 43 E CB -0.030 29.713 29.700 0.072 0.000 1.095 43 E HN 0.471 nan 8.360 nan 0.000 0.436 44 V N 3.057 123.006 119.914 0.059 0.000 2.656 44 V HA 0.338 4.458 4.120 -0.000 0.000 0.307 44 V C -0.053 176.062 176.094 0.035 0.000 1.051 44 V CA -0.787 61.541 62.300 0.046 0.000 0.893 44 V CB 2.330 34.158 31.823 0.009 0.000 0.999 44 V HN 0.453 nan 8.190 nan 0.000 0.426 45 T N 5.664 120.234 114.554 0.026 0.000 2.792 45 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 45 T C -0.449 174.098 174.700 -0.255 0.000 0.990 45 T CA -0.144 61.930 62.100 -0.043 0.000 0.960 45 T CB 0.829 69.773 68.868 0.127 0.000 0.939 45 T HN 0.390 nan 8.240 nan 0.000 0.439 46 I N 2.572 123.014 120.570 -0.214 0.000 2.406 46 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 46 I C 1.070 177.048 176.117 -0.232 0.000 0.999 46 I CA -0.885 60.264 61.300 -0.251 0.000 1.124 46 I CB 1.722 39.629 38.000 -0.155 0.000 1.289 46 I HN 0.687 nan 8.210 nan 0.000 0.441 47 G N 3.827 112.449 108.800 -0.296 0.000 2.621 47 G HA2 0.542 4.502 3.960 -0.000 0.000 0.271 47 G HA3 0.542 4.502 3.960 -0.000 0.000 0.271 47 G C -0.022 174.816 174.900 -0.102 0.000 1.236 47 G CA -0.425 44.560 45.100 -0.193 0.000 0.958 47 G HN 0.759 nan 8.290 nan 0.000 0.512 48 A N -0.213 122.573 122.820 -0.056 0.000 2.445 48 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 48 A C 1.066 178.628 177.584 -0.036 0.000 1.075 48 A CA 0.228 52.244 52.037 -0.034 0.000 0.777 48 A CB -0.076 18.915 19.000 -0.016 0.000 1.013 48 A HN 1.018 nan 8.150 nan 0.000 0.493 49 N N -1.004 117.680 118.700 -0.027 0.000 2.708 49 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 49 N C -0.275 175.224 175.510 -0.017 0.000 1.123 49 N CA 1.069 54.102 53.050 -0.027 0.000 0.739 49 N CB -1.543 36.916 38.487 -0.048 0.000 1.113 49 N HN 0.424 nan 8.380 nan 0.000 0.561 50 V N 1.305 121.207 119.914 -0.020 0.000 2.607 50 V HA 0.304 4.423 4.120 -0.000 0.000 0.289 50 V C 0.819 176.927 176.094 0.023 0.000 1.053 50 V CA -0.304 61.983 62.300 -0.023 0.000 0.996 50 V CB 1.730 33.511 31.823 -0.069 0.000 0.995 50 V HN 0.248 nan 8.190 nan 0.000 0.476 51 M N 5.767 125.389 119.600 0.037 0.000 2.149 51 M HA 0.570 5.049 4.480 -0.000 0.000 0.342 51 M C -1.495 174.827 176.300 0.038 0.000 1.068 51 M CA -0.308 55.047 55.300 0.093 0.000 0.991 51 M CB 1.399 34.077 32.600 0.131 0.000 1.596 51 M HN 0.395 nan 8.290 nan 0.000 0.439 52 V N 4.588 124.509 119.914 0.012 0.000 2.347 52 V HA 0.392 4.512 4.120 -0.000 0.000 0.280 52 V C 0.058 176.125 176.094 -0.045 0.000 1.021 52 V CA -0.461 61.814 62.300 -0.043 0.000 0.847 52 V CB 1.259 33.028 31.823 -0.089 0.000 0.990 52 V HN 1.007 nan 8.190 nan 0.000 0.444 53 S N 6.407 122.093 115.700 -0.023 0.000 2.655 53 S HA 0.454 4.924 4.470 -0.000 0.000 0.265 53 S C -2.423 172.163 174.600 -0.023 0.000 1.240 53 S CA -0.960 57.231 58.200 -0.015 0.000 0.986 53 S CB 0.872 64.092 63.200 0.034 0.000 0.985 53 S HN 0.558 nan 8.310 nan 0.000 0.562 54 P HA 0.075 nan 4.420 nan 0.000 0.264 54 P C 0.196 177.503 177.300 0.011 0.000 1.183 54 P CA 0.532 63.630 63.100 -0.003 0.000 0.763 54 P CB 0.134 31.842 31.700 0.012 0.000 0.807 55 M N -1.660 117.943 119.600 0.004 0.000 2.961 55 M HA -0.202 4.278 4.480 -0.000 0.000 0.198 55 M C 0.323 176.624 176.300 0.002 0.000 0.610 55 M CA 0.799 56.103 55.300 0.006 0.000 0.755 55 M CB -3.095 29.513 32.600 0.014 0.000 2.707 55 M HN 0.405 nan 8.290 nan 0.000 0.299 56 A N 0.835 123.652 122.820 -0.004 0.000 2.386 56 A HA 0.589 4.909 4.320 -0.000 0.000 0.248 56 A C 0.682 178.257 177.584 -0.015 0.000 1.082 56 A CA 0.656 52.688 52.037 -0.009 0.000 0.789 56 A CB 0.610 19.598 19.000 -0.021 0.000 1.025 56 A HN 0.512 nan 8.150 nan 0.000 0.490 57 S N 1.285 116.979 115.700 -0.011 0.000 2.756 57 S HA 0.564 5.034 4.470 -0.000 0.000 0.303 57 S C -0.914 173.686 174.600 -0.001 0.000 1.135 57 S CA -0.488 57.705 58.200 -0.012 0.000 1.066 57 S CB -0.014 63.175 63.200 -0.019 0.000 1.008 57 S HN 0.502 nan 8.310 nan 0.000 0.482 58 I N 5.037 125.607 120.570 -0.001 0.000 2.359 58 I HA 0.482 4.652 4.170 -0.000 0.000 0.284 58 I C 0.119 176.258 176.117 0.037 0.000 1.018 58 I CA -0.466 60.840 61.300 0.010 0.000 1.173 58 I CB 1.279 39.269 38.000 -0.016 0.000 1.326 58 I HN 0.462 nan 8.210 nan 0.000 0.462 59 R N 4.283 124.836 120.500 0.088 0.000 2.435 59 R HA 0.353 4.693 4.340 -0.000 0.000 0.308 59 R C -0.856 175.560 176.300 0.193 0.000 0.975 59 R CA -0.210 55.977 56.100 0.146 0.000 0.867 59 R CB 1.540 31.931 30.300 0.152 0.000 1.171 59 R HN 0.524 nan 8.270 nan 0.000 0.470 60 S N 3.308 119.078 115.700 0.116 0.000 2.468 60 S HA 0.140 4.609 4.470 -0.000 0.000 0.190 60 S C -0.401 174.270 174.600 0.119 0.000 1.445 60 S CA -0.640 57.607 58.200 0.079 0.000 1.084 60 S CB 0.267 63.504 63.200 0.063 0.000 1.175 60 S HN 0.753 nan 8.310 nan 0.000 0.484 61 D N 1.062 121.567 120.400 0.174 0.000 2.520 61 D HA 0.176 4.816 4.640 -0.000 0.000 0.223 61 D C 0.758 177.310 176.300 0.420 0.000 1.186 61 D CA -0.184 53.973 54.000 0.261 0.000 0.821 61 D CB 0.150 41.106 40.800 0.259 0.000 1.072 61 D HN 0.559 nan 8.370 nan 0.000 0.518 62 E N 0.414 120.726 120.200 0.187 0.000 3.034 62 E HA 0.318 4.667 4.350 -0.000 0.000 0.237 62 E C 0.596 177.105 176.600 -0.152 0.000 1.117 62 E CA -0.167 56.219 56.400 -0.023 0.000 0.969 62 E CB 0.166 29.774 29.700 -0.153 0.000 2.998 62 E HN 0.046 nan 8.360 nan 0.000 0.581 63 G N 1.463 110.119 108.800 -0.240 0.000 2.442 63 G HA2 0.478 4.438 3.960 -0.000 0.000 0.249 63 G HA3 0.478 4.438 3.960 -0.000 0.000 0.249 63 G C -0.501 174.358 174.900 -0.068 0.000 1.263 63 G CA 0.057 45.067 45.100 -0.150 0.000 0.846 63 G HN 0.238 nan 8.290 nan 0.000 0.555 64 M N 2.620 122.219 119.600 -0.001 0.000 2.578 64 M HA 0.369 4.849 4.480 -0.000 0.000 0.276 64 M C -2.600 173.731 176.300 0.050 0.000 1.245 64 M CA -1.596 53.730 55.300 0.043 0.000 0.871 64 M CB 3.123 35.766 32.600 0.071 0.000 1.722 64 M HN 0.298 nan 8.290 nan 0.000 0.473 65 P HA 0.525 nan 4.420 nan 0.000 0.281 65 P C -1.287 176.139 177.300 0.209 0.000 1.264 65 P CA -0.347 62.837 63.100 0.139 0.000 0.824 65 P CB 0.995 32.799 31.700 0.174 0.000 1.092 66 I N 1.318 121.994 120.570 0.176 0.000 2.355 66 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 66 I C -0.271 175.953 176.117 0.179 0.000 0.999 66 I CA -0.748 60.644 61.300 0.152 0.000 1.163 66 I CB 0.805 38.837 38.000 0.054 0.000 1.316 66 I HN 0.250 nan 8.210 nan 0.000 0.454 67 F N 7.568 127.521 119.950 0.004 0.000 2.480 67 F HA 0.705 5.232 4.527 -0.000 0.000 0.329 67 F C -0.956 174.691 175.800 -0.255 0.000 1.091 67 F CA -0.568 57.377 58.000 -0.091 0.000 0.972 67 F CB 1.468 40.408 39.000 -0.100 0.000 1.150 67 F HN 0.028 nan 8.300 nan 0.000 0.467 68 V N 5.762 125.177 119.914 -0.832 0.000 2.482 68 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 68 V C 0.464 176.069 176.094 -0.816 0.000 1.026 68 V CA -0.654 61.293 62.300 -0.589 0.000 0.856 68 V CB 1.034 32.654 31.823 -0.339 0.000 1.001 68 V HN 1.040 nan 8.190 nan 0.000 0.424 69 G N 2.779 111.258 108.800 -0.536 0.000 2.684 69 G HA2 0.231 4.191 3.960 -0.000 0.000 0.255 69 G HA3 0.231 4.191 3.960 -0.000 0.000 0.255 69 G C -0.274 174.525 174.900 -0.168 0.000 1.219 69 G CA -0.424 44.528 45.100 -0.248 0.000 0.901 69 G HN 0.652 nan 8.290 nan 0.000 0.548 70 D N -0.216 120.154 120.400 -0.050 0.000 2.399 70 D HA 0.145 4.784 4.640 -0.000 0.000 0.241 70 D C 0.873 177.160 176.300 -0.021 0.000 1.133 70 D CA 0.340 54.319 54.000 -0.035 0.000 0.890 70 D CB 0.619 41.427 40.800 0.013 0.000 1.201 70 D HN 0.495 nan 8.370 nan 0.000 0.432 71 R N -0.406 120.079 120.500 -0.025 0.000 3.758 71 R HA -0.150 4.190 4.340 -0.000 0.000 0.299 71 R C -0.160 176.140 176.300 0.000 0.000 1.182 71 R CA 0.405 56.500 56.100 -0.008 0.000 0.809 71 R CB -1.911 28.396 30.300 0.011 0.000 1.249 71 R HN 0.246 nan 8.270 nan 0.000 0.497 72 S N 0.284 115.968 115.700 -0.027 0.000 2.722 72 S HA 0.555 5.024 4.470 -0.000 0.000 0.292 72 S C 0.060 174.643 174.600 -0.029 0.000 1.135 72 S CA -0.757 57.425 58.200 -0.029 0.000 1.003 72 S CB 1.502 64.658 63.200 -0.073 0.000 1.067 72 S HN 0.465 nan 8.310 nan 0.000 0.546 73 N N -1.494 117.189 118.700 -0.029 0.000 2.264 73 N HA 0.557 5.296 4.740 -0.000 0.000 0.288 73 N C -1.888 173.588 175.510 -0.058 0.000 1.094 73 N CA -0.850 52.184 53.050 -0.026 0.000 0.817 73 N CB 1.297 39.788 38.487 0.006 0.000 1.604 73 N HN 0.222 nan 8.380 nan 0.000 0.473 74 V N 1.347 121.226 119.914 -0.058 0.000 2.305 74 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 74 V C -0.031 176.025 176.094 -0.063 0.000 1.020 74 V CA -0.545 61.714 62.300 -0.069 0.000 0.811 74 V CB 0.445 32.229 31.823 -0.065 0.000 1.031 74 V HN 0.694 nan 8.190 nan 0.000 0.439 75 Q N 1.576 121.315 119.800 -0.101 0.000 2.397 75 Q HA 0.270 4.609 4.340 -0.000 0.000 0.193 75 Q C -0.494 175.502 176.000 -0.007 0.000 1.083 75 Q CA -0.716 55.017 55.803 -0.115 0.000 1.108 75 Q CB 0.734 29.230 28.738 -0.404 0.000 1.172 75 Q HN 0.671 nan 8.270 nan 0.000 0.617 76 D N -0.160 120.320 120.400 0.134 0.000 2.458 76 D HA 0.250 4.889 4.640 -0.000 0.000 0.243 76 D C 0.736 177.098 176.300 0.105 0.000 1.146 76 D CA 1.285 55.372 54.000 0.145 0.000 0.877 76 D CB 0.274 41.199 40.800 0.208 0.000 1.176 76 D HN 0.766 nan 8.370 nan 0.000 0.461 77 G N 1.109 109.941 108.800 0.054 0.000 2.162 77 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 77 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 77 G C 0.390 175.308 174.900 0.030 0.000 0.976 77 G CA 0.065 45.188 45.100 0.038 0.000 0.655 77 G HN 0.524 nan 8.290 nan 0.000 0.533 78 V N 0.572 120.498 119.914 0.020 0.000 2.637 78 V HA 0.437 4.557 4.120 -0.000 0.000 0.296 78 V C 0.852 176.954 176.094 0.013 0.000 1.046 78 V CA -0.155 62.151 62.300 0.010 0.000 1.066 78 V CB 1.670 33.481 31.823 -0.019 0.000 0.968 78 V HN 0.246 nan 8.190 nan 0.000 0.483 79 V N 6.656 126.590 119.914 0.033 0.000 2.513 79 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 79 V C -0.237 175.886 176.094 0.049 0.000 1.035 79 V CA -0.579 61.744 62.300 0.039 0.000 0.889 79 V CB 1.794 33.650 31.823 0.055 0.000 0.988 79 V HN 0.608 nan 8.190 nan 0.000 0.440 80 L N 5.265 126.509 121.223 0.035 0.000 2.349 80 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 80 L C -0.487 176.417 176.870 0.056 0.000 0.996 80 L CA -0.360 54.492 54.840 0.020 0.000 0.825 80 L CB 1.478 43.533 42.059 -0.007 0.000 1.243 80 L HN 0.718 nan 8.230 nan 0.000 0.412 81 H N 2.136 121.095 119.070 -0.185 0.000 2.981 81 H HA 0.818 5.373 4.556 -0.000 0.000 0.327 81 H C -1.855 173.119 175.328 -0.591 0.000 1.342 81 H CA -0.483 55.409 56.048 -0.261 0.000 1.123 81 H CB 2.654 32.324 29.762 -0.152 0.000 1.851 81 H HN 0.711 nan 8.280 nan 0.000 0.531 82 A N 2.121 124.337 122.820 -1.007 0.000 2.606 82 A HA 0.450 4.770 4.320 -0.000 0.000 0.293 82 A C -1.292 176.117 177.584 -0.291 0.000 1.082 82 A CA -0.726 50.938 52.037 -0.621 0.000 0.685 82 A CB 1.265 20.079 19.000 -0.310 0.000 1.284 82 A HN 0.491 nan 8.150 nan 0.000 0.408 83 L N 1.025 122.294 121.223 0.076 0.000 2.473 83 L HA 0.178 4.518 4.340 -0.000 0.000 0.268 83 L C 1.089 177.896 176.870 -0.104 0.000 1.215 83 L CA -0.117 54.760 54.840 0.063 0.000 0.823 83 L CB 0.350 42.502 42.059 0.155 0.000 1.099 83 L HN 0.830 nan 8.230 nan 0.000 0.483 84 E N 0.437 120.523 120.200 -0.190 0.000 2.480 84 E HA -0.076 4.273 4.350 -0.000 0.000 0.258 84 E C 0.454 176.948 176.600 -0.177 0.000 0.984 84 E CA 0.241 56.453 56.400 -0.314 0.000 0.930 84 E CB 0.673 30.092 29.700 -0.468 0.000 0.936 84 E HN 0.695 nan 8.360 nan 0.000 0.466 85 T N 1.706 116.175 114.554 -0.143 0.000 3.040 85 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 85 T C 0.749 175.426 174.700 -0.039 0.000 1.058 85 T CA -0.319 61.742 62.100 -0.066 0.000 0.988 85 T CB 0.043 68.889 68.868 -0.036 0.000 0.993 85 T HN 0.408 nan 8.240 nan 0.000 0.519 86 I N -0.173 120.371 120.570 -0.043 0.000 2.647 86 I HA 0.533 4.702 4.170 -0.000 0.000 0.295 86 I C -0.615 175.520 176.117 0.029 0.000 1.078 86 I CA -1.076 60.236 61.300 0.021 0.000 1.048 86 I CB 2.328 40.381 38.000 0.088 0.000 1.239 86 I HN -0.032 nan 8.210 nan 0.000 0.421 87 N N 3.038 121.762 118.700 0.040 0.000 2.460 87 N HA 0.307 5.046 4.740 -0.000 0.000 0.296 87 N C -0.654 174.910 175.510 0.091 0.000 1.319 87 N CA -0.588 52.491 53.050 0.048 0.000 0.945 87 N CB 0.546 39.050 38.487 0.028 0.000 1.096 87 N HN 0.567 nan 8.380 nan 0.000 0.538 88 E N 0.708 120.953 120.200 0.075 0.000 3.935 88 E HA 0.209 4.558 4.350 -0.000 0.000 0.226 88 E C -1.167 175.464 176.600 0.051 0.000 1.220 88 E CA 0.170 56.617 56.400 0.079 0.000 1.226 88 E CB 0.748 30.506 29.700 0.097 0.000 1.237 88 E HN 0.562 nan 8.360 nan 0.000 0.417 89 E N -1.172 119.052 120.200 0.041 0.000 2.068 89 E HA 0.204 4.553 4.350 -0.000 0.000 0.172 89 E C 0.399 177.013 176.600 0.023 0.000 0.875 89 E CA 0.306 56.723 56.400 0.028 0.000 1.299 89 E CB 0.823 30.537 29.700 0.023 0.000 2.459 89 E HN 0.374 nan 8.360 nan 0.000 0.729 90 G N -0.386 108.431 108.800 0.029 0.000 2.367 90 G HA2 0.423 4.383 3.960 -0.000 0.000 0.272 90 G HA3 0.423 4.383 3.960 -0.000 0.000 0.272 90 G C -0.180 174.739 174.900 0.032 0.000 1.271 90 G CA 0.184 45.299 45.100 0.024 0.000 0.893 90 G HN 0.041 nan 8.290 nan 0.000 0.485 91 E N -0.404 119.810 120.200 0.023 0.000 2.933 91 E HA 0.688 5.038 4.350 -0.000 0.000 0.301 91 E C -2.098 174.510 176.600 0.013 0.000 0.836 91 E CA 0.126 56.542 56.400 0.027 0.000 1.213 91 E CB -1.228 28.488 29.700 0.026 0.000 2.349 91 E HN 0.620 nan 8.360 nan 0.000 0.558 92 P HA -0.121 nan 4.420 nan 0.000 0.244 92 P C -0.629 176.665 177.300 -0.010 0.000 1.080 92 P CA 1.109 64.204 63.100 -0.008 0.000 0.794 92 P CB -0.396 31.297 31.700 -0.011 0.000 0.689 93 I N 3.800 124.360 120.570 -0.017 0.000 2.448 93 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 93 I C 1.486 177.589 176.117 -0.023 0.000 1.135 93 I CA -0.434 60.853 61.300 -0.022 0.000 1.207 93 I CB 0.537 38.518 38.000 -0.033 0.000 1.548 93 I HN 0.241 nan 8.210 nan 0.000 0.543 94 E N 1.859 122.046 120.200 -0.022 0.000 2.187 94 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 94 E C 1.036 177.620 176.600 -0.026 0.000 1.004 94 E CA 1.408 57.794 56.400 -0.024 0.000 0.813 94 E CB 0.089 29.775 29.700 -0.023 0.000 0.736 94 E HN 0.567 nan 8.360 nan 0.000 0.468 95 D N 0.387 120.770 120.400 -0.028 0.000 2.264 95 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 95 D C 0.861 177.140 176.300 -0.035 0.000 0.966 95 D CA 0.517 54.496 54.000 -0.034 0.000 0.864 95 D CB -0.113 40.666 40.800 -0.036 0.000 0.933 95 D HN 0.080 nan 8.370 nan 0.000 0.499 96 N N -0.064 118.621 118.700 -0.025 0.000 2.235 96 N HA 0.182 4.921 4.740 -0.000 0.000 0.209 96 N C -0.226 175.281 175.510 -0.006 0.000 1.122 96 N CA 0.002 53.044 53.050 -0.014 0.000 0.845 96 N CB 1.224 39.702 38.487 -0.015 0.000 1.004 96 N HN 0.206 nan 8.380 nan 0.000 0.499 97 I N 0.322 120.887 120.570 -0.009 0.000 2.465 97 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 97 I C -0.443 175.679 176.117 0.009 0.000 1.014 97 I CA -0.826 60.475 61.300 0.002 0.000 1.093 97 I CB 2.649 40.640 38.000 -0.014 0.000 1.267 97 I HN -0.340 nan 8.210 nan 0.000 0.431 98 V N 5.071 125.012 119.914 0.045 0.000 2.630 98 V HA 0.429 4.548 4.120 -0.000 0.000 0.305 98 V C -0.513 175.620 176.094 0.065 0.000 1.046 98 V CA -0.358 61.972 62.300 0.049 0.000 0.934 98 V CB 2.102 33.971 31.823 0.076 0.000 1.003 98 V HN 0.712 nan 8.190 nan 0.000 0.451 99 E N 3.625 123.835 120.200 0.017 0.000 2.191 99 E HA 0.650 4.999 4.350 -0.000 0.000 0.263 99 E C -1.708 174.858 176.600 -0.056 0.000 0.881 99 E CA -0.345 56.049 56.400 -0.010 0.000 0.757 99 E CB 1.804 31.482 29.700 -0.037 0.000 1.147 99 E HN 0.332 nan 8.360 nan 0.000 0.414 100 V N 4.510 124.374 119.914 -0.082 0.000 2.612 100 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 100 V C -0.911 175.062 176.094 -0.201 0.000 1.059 100 V CA -0.961 61.178 62.300 -0.268 0.000 0.886 100 V CB 1.915 33.266 31.823 -0.786 0.000 1.007 100 V HN 0.854 nan 8.190 nan 0.000 0.426 101 D N 3.812 124.114 120.400 -0.163 0.000 2.686 101 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 101 D C 1.354 177.610 176.300 -0.073 0.000 1.160 101 D CA 1.838 55.776 54.000 -0.104 0.000 0.645 101 D CB -1.078 39.660 40.800 -0.103 0.000 1.039 101 D HN 1.582 nan 8.370 nan 0.000 0.423 102 G N -0.612 108.146 108.800 -0.070 0.000 2.166 102 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 102 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 102 G C 0.196 175.043 174.900 -0.088 0.000 0.986 102 G CA 0.984 46.045 45.100 -0.066 0.000 0.683 102 G HN 0.568 nan 8.290 nan 0.000 0.527 103 K N -0.054 120.281 120.400 -0.107 0.000 2.385 103 K HA 0.560 4.880 4.320 -0.000 0.000 0.248 103 K C -0.505 175.880 176.600 -0.359 0.000 0.955 103 K CA -0.872 55.273 56.287 -0.236 0.000 0.816 103 K CB 2.195 34.520 32.500 -0.290 0.000 1.250 103 K HN 0.257 nan 8.250 nan 0.000 0.434 104 E N 1.384 121.304 120.200 -0.466 0.000 2.216 104 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 104 E C -1.202 175.046 176.600 -0.586 0.000 0.997 104 E CA -0.539 55.651 56.400 -0.350 0.000 0.817 104 E CB 1.062 30.648 29.700 -0.190 0.000 1.096 104 E HN 0.356 nan 8.360 nan 0.000 0.393 105 Y N -0.641 119.658 120.300 -0.001 0.000 2.588 105 Y HA 0.376 4.926 4.550 -0.000 0.000 0.343 105 Y C 0.608 176.528 175.900 0.034 0.000 1.065 105 Y CA -0.817 57.312 58.100 0.048 0.000 1.038 105 Y CB 1.657 40.190 38.460 0.121 0.000 1.297 105 Y HN 0.610 nan 8.280 nan 0.000 0.467 106 A N 0.705 123.640 122.820 0.192 0.000 1.903 106 A HA 0.310 4.630 4.320 -0.000 0.000 0.213 106 A C 0.061 177.709 177.584 0.105 0.000 1.185 106 A CA 0.942 53.035 52.037 0.092 0.000 0.628 106 A CB 0.053 19.065 19.000 0.021 0.000 0.830 106 A HN 0.359 nan 8.150 nan 0.000 0.446 107 V N -0.899 119.100 119.914 0.143 0.000 2.638 107 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 107 V C -1.454 174.727 176.094 0.145 0.000 1.052 107 V CA -0.555 61.808 62.300 0.105 0.000 0.885 107 V CB 1.562 33.401 31.823 0.026 0.000 0.999 107 V HN 0.379 nan 8.190 nan 0.000 0.424 108 Y N 5.812 126.084 120.300 -0.046 0.000 2.326 108 Y HA 0.665 5.214 4.550 -0.000 0.000 0.331 108 Y C -0.766 175.093 175.900 -0.069 0.000 0.962 108 Y CA -0.972 57.011 58.100 -0.195 0.000 1.167 108 Y CB 1.196 39.384 38.460 -0.453 0.000 1.148 108 Y HN 0.447 nan 8.280 nan 0.000 0.463 109 I N 6.486 126.753 120.570 -0.506 0.000 2.330 109 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 109 I C 0.942 176.751 176.117 -0.514 0.000 1.001 109 I CA -0.395 60.700 61.300 -0.343 0.000 1.193 109 I CB 0.681 38.555 38.000 -0.211 0.000 1.345 109 I HN 0.839 nan 8.210 nan 0.000 0.461 110 G N 6.403 115.027 108.800 -0.295 0.000 2.525 110 G HA2 0.120 4.080 3.960 -0.000 0.000 0.276 110 G HA3 0.120 4.080 3.960 -0.000 0.000 0.276 110 G C 0.278 175.167 174.900 -0.019 0.000 1.388 110 G CA -0.499 44.547 45.100 -0.089 0.000 1.050 110 G HN 0.596 nan 8.290 nan 0.000 0.520 111 N N -0.071 118.674 118.700 0.076 0.000 2.503 111 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 111 N C 0.182 175.722 175.510 0.050 0.000 1.214 111 N CA 0.085 53.169 53.050 0.057 0.000 0.959 111 N CB 0.369 38.911 38.487 0.091 0.000 1.142 111 N HN 0.603 nan 8.380 nan 0.000 0.455 112 N N -1.877 116.848 118.700 0.042 0.000 2.735 112 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 112 N C -1.260 174.291 175.510 0.068 0.000 1.083 112 N CA 0.062 53.148 53.050 0.061 0.000 0.703 112 N CB -0.993 37.542 38.487 0.080 0.000 1.005 112 N HN 0.152 nan 8.380 nan 0.000 0.550 113 V N 0.368 120.304 119.914 0.036 0.000 2.483 113 V HA 0.445 4.564 4.120 -0.000 0.000 0.295 113 V C 0.322 176.428 176.094 0.018 0.000 1.035 113 V CA -0.516 61.805 62.300 0.034 0.000 0.896 113 V CB 2.032 33.851 31.823 -0.007 0.000 0.986 113 V HN 0.185 nan 8.190 nan 0.000 0.447 114 S N 5.813 121.533 115.700 0.034 0.000 2.438 114 S HA 0.577 5.047 4.470 -0.000 0.000 0.316 114 S C -0.389 174.102 174.600 -0.182 0.000 1.084 114 S CA -0.452 57.736 58.200 -0.020 0.000 1.107 114 S CB 0.582 63.863 63.200 0.135 0.000 0.981 114 S HN 0.504 nan 8.310 nan 0.000 0.466 115 L N 3.499 124.622 121.223 -0.168 0.000 2.287 115 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 115 L C 0.675 177.397 176.870 -0.246 0.000 1.055 115 L CA -0.592 54.128 54.840 -0.201 0.000 0.863 115 L CB 0.422 42.408 42.059 -0.122 0.000 1.245 115 L HN 0.661 nan 8.230 nan 0.000 0.432 116 A N 2.916 125.514 122.820 -0.369 0.000 2.327 116 A HA 0.274 4.593 4.320 -0.000 0.000 0.255 116 A C 0.263 177.706 177.584 -0.234 0.000 1.099 116 A CA -0.472 51.347 52.037 -0.363 0.000 0.801 116 A CB 0.119 18.878 19.000 -0.401 0.000 1.062 116 A HN 0.656 nan 8.150 nan 0.000 0.496 117 H N 0.487 119.555 119.070 -0.002 0.000 3.140 117 H HA -0.023 4.532 4.556 -0.000 0.000 0.316 117 H C 0.249 175.582 175.328 0.008 0.000 0.986 117 H CA 1.464 57.519 56.048 0.012 0.000 1.397 117 H CB 0.037 29.820 29.762 0.035 0.000 1.377 117 H HN 0.786 nan 8.280 nan 0.000 0.585 118 Q N -0.347 119.520 119.800 0.112 0.000 2.416 118 Q HA -0.208 4.132 4.340 -0.000 0.000 0.235 118 Q C 0.331 176.363 176.000 0.053 0.000 0.773 118 Q CA 0.909 56.755 55.803 0.072 0.000 1.286 118 Q CB -1.246 27.535 28.738 0.073 0.000 1.556 118 Q HN 0.817 nan 8.270 nan 0.000 0.650 119 S N -0.232 115.486 115.700 0.031 0.000 2.641 119 S HA 0.458 4.928 4.470 -0.000 0.000 0.261 119 S C -0.026 174.618 174.600 0.073 0.000 1.257 119 S CA -0.377 57.846 58.200 0.039 0.000 0.983 119 S CB 2.059 65.243 63.200 -0.026 0.000 0.990 119 S HN 0.342 nan 8.310 nan 0.000 0.572 120 Q N -0.612 119.269 119.800 0.134 0.000 2.353 120 Q HA 0.567 4.907 4.340 -0.000 0.000 0.275 120 Q C -2.405 173.673 176.000 0.130 0.000 1.029 120 Q CA -0.766 55.141 55.803 0.173 0.000 0.848 120 Q CB 2.070 30.994 28.738 0.311 0.000 1.390 120 Q HN 0.646 nan 8.270 nan 0.000 0.401 121 V N 3.674 123.631 119.914 0.071 0.000 2.409 121 V HA 0.358 4.478 4.120 -0.000 0.000 0.290 121 V C -0.859 175.265 176.094 0.049 0.000 1.017 121 V CA -0.687 61.617 62.300 0.008 0.000 0.841 121 V CB 1.480 33.293 31.823 -0.017 0.000 1.003 121 V HN 0.716 nan 8.190 nan 0.000 0.426 122 H N 3.267 122.335 119.070 -0.004 0.000 2.511 122 H HA 0.566 5.122 4.556 -0.000 0.000 0.328 122 H C 0.293 175.738 175.328 0.195 0.000 1.044 122 H CA 0.034 56.133 56.048 0.084 0.000 1.212 122 H CB 1.999 31.748 29.762 -0.022 0.000 1.428 122 H HN 0.787 nan 8.280 nan 0.000 0.483 123 G N 4.786 113.563 108.800 -0.038 0.000 2.569 123 G HA2 0.170 4.129 3.960 -0.000 0.000 0.249 123 G HA3 0.170 4.129 3.960 -0.000 0.000 0.249 123 G C -2.551 172.547 174.900 0.330 0.000 1.216 123 G CA -1.123 44.046 45.100 0.114 0.000 0.845 123 G HN 0.470 nan 8.290 nan 0.000 0.568 124 P HA 0.430 nan 4.420 nan 0.000 0.276 124 P C -0.608 176.714 177.300 0.036 0.000 1.243 124 P CA 0.042 63.177 63.100 0.058 0.000 0.768 124 P CB 1.444 33.145 31.700 0.001 0.000 0.856 125 A N 2.718 125.567 122.820 0.049 0.000 2.605 125 A HA 0.757 5.077 4.320 -0.000 0.000 0.294 125 A C -1.641 175.979 177.584 0.061 0.000 1.062 125 A CA -0.569 51.487 52.037 0.032 0.000 0.682 125 A CB 1.504 20.522 19.000 0.030 0.000 1.278 125 A HN 0.540 nan 8.150 nan 0.000 0.410 126 A N 0.427 123.280 122.820 0.055 0.000 2.414 126 A HA 0.768 5.088 4.320 -0.000 0.000 0.306 126 A C -1.321 176.315 177.584 0.086 0.000 1.054 126 A CA -0.532 51.571 52.037 0.110 0.000 0.724 126 A CB 1.655 20.703 19.000 0.081 0.000 1.267 126 A HN 1.603 nan 8.150 nan 0.000 0.418 127 V N 2.107 122.092 119.914 0.118 0.000 2.443 127 V HA 0.588 4.708 4.120 -0.000 0.000 0.293 127 V C 0.909 177.072 176.094 0.116 0.000 1.021 127 V CA -0.201 62.142 62.300 0.072 0.000 0.848 127 V CB 1.427 33.261 31.823 0.018 0.000 0.998 127 V HN 1.258 nan 8.190 nan 0.000 0.424 128 G N 2.685 111.548 108.800 0.105 0.000 2.594 128 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 128 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 128 G C -0.301 174.662 174.900 0.105 0.000 1.229 128 G CA -0.367 44.803 45.100 0.117 0.000 0.843 128 G HN 0.668 nan 8.290 nan 0.000 0.578 129 D N -0.283 120.185 120.400 0.113 0.000 2.443 129 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 129 D C 0.849 177.204 176.300 0.092 0.000 1.172 129 D CA 0.729 54.788 54.000 0.098 0.000 0.878 129 D CB 0.426 41.285 40.800 0.098 0.000 1.204 129 D HN 0.485 nan 8.370 nan 0.000 0.453 130 D N -0.401 120.055 120.400 0.093 0.000 2.772 130 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 130 D C -0.873 175.504 176.300 0.128 0.000 1.143 130 D CA 0.840 54.905 54.000 0.109 0.000 0.700 130 D CB -0.848 40.014 40.800 0.103 0.000 1.076 130 D HN 0.219 nan 8.370 nan 0.000 0.430 131 T N 0.504 115.132 114.554 0.123 0.000 2.888 131 T HA 0.504 4.853 4.350 -0.000 0.000 0.284 131 T C -0.403 174.411 174.700 0.190 0.000 1.017 131 T CA -0.580 61.608 62.100 0.147 0.000 1.022 131 T CB 1.022 69.950 68.868 0.099 0.000 1.013 131 T HN 0.109 nan 8.240 nan 0.000 0.465 132 F N 4.421 124.408 119.950 0.062 0.000 2.410 132 F HA 0.563 5.089 4.527 -0.000 0.000 0.349 132 F C -0.768 175.052 175.800 0.033 0.000 1.117 132 F CA -1.239 56.791 58.000 0.051 0.000 1.104 132 F CB 0.484 39.527 39.000 0.072 0.000 1.122 132 F HN 0.272 nan 8.300 nan 0.000 0.483 133 I N 6.490 126.797 120.570 -0.439 0.000 2.330 133 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 133 I C 0.904 176.640 176.117 -0.635 0.000 1.025 133 I CA -0.363 60.735 61.300 -0.337 0.000 1.197 133 I CB 0.368 38.253 38.000 -0.192 0.000 1.358 133 I HN 0.713 nan 8.210 nan 0.000 0.467 134 G N 6.060 114.595 108.800 -0.441 0.000 2.684 134 G HA2 0.298 4.258 3.960 -0.000 0.000 0.255 134 G HA3 0.298 4.258 3.960 -0.000 0.000 0.255 134 G C 0.198 175.018 174.900 -0.133 0.000 1.219 134 G CA -0.653 44.266 45.100 -0.302 0.000 0.901 134 G HN 0.463 nan 8.290 nan 0.000 0.548 135 M N 0.167 119.784 119.600 0.027 0.000 2.260 135 M HA 0.126 4.606 4.480 -0.000 0.000 0.348 135 M C 1.067 177.407 176.300 0.067 0.000 1.342 135 M CA 0.988 56.335 55.300 0.079 0.000 1.040 135 M CB 0.317 33.023 32.600 0.176 0.000 1.810 135 M HN 0.752 nan 8.290 nan 0.000 0.453 136 Q N -1.106 118.730 119.800 0.060 0.000 2.406 136 Q HA -0.247 4.093 4.340 -0.000 0.000 0.236 136 Q C -0.083 175.959 176.000 0.070 0.000 0.799 136 Q CA 0.646 56.484 55.803 0.059 0.000 1.286 136 Q CB -1.713 27.059 28.738 0.055 0.000 1.615 136 Q HN 0.923 nan 8.270 nan 0.000 0.621 137 A N 0.223 123.082 122.820 0.065 0.000 2.249 137 A HA 0.722 5.042 4.320 -0.000 0.000 0.281 137 A C -0.453 177.253 177.584 0.205 0.000 1.127 137 A CA 0.027 52.125 52.037 0.102 0.000 0.833 137 A CB 0.530 19.555 19.000 0.041 0.000 1.140 137 A HN 0.282 nan 8.150 nan 0.000 0.502 138 F N -0.483 119.478 119.950 0.018 0.000 2.588 138 F HA 0.556 5.082 4.527 -0.000 0.000 0.314 138 F C -1.259 174.583 175.800 0.069 0.000 1.134 138 F CA -0.772 57.252 58.000 0.040 0.000 0.961 138 F CB 1.854 40.879 39.000 0.041 0.000 1.239 138 F HN 0.342 nan 8.300 nan 0.000 0.448 139 V N 6.764 126.400 119.914 -0.463 0.000 2.577 139 V HA 0.612 4.731 4.120 -0.000 0.000 0.303 139 V C -1.530 174.243 176.094 -0.535 0.000 1.042 139 V CA -0.798 61.273 62.300 -0.382 0.000 0.872 139 V CB 1.822 33.555 31.823 -0.151 0.000 0.998 139 V HN 0.608 nan 8.190 nan 0.000 0.423 140 F N 4.126 123.716 119.950 -0.599 0.000 2.604 140 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 140 F C 0.166 175.873 175.800 -0.156 0.000 1.136 140 F CA -1.520 56.252 58.000 -0.380 0.000 0.989 140 F CB 1.753 40.447 39.000 -0.510 0.000 1.258 140 F HN 0.599 nan 8.300 nan 0.000 0.451 141 K N 2.727 122.870 120.400 -0.428 0.000 3.148 141 K HA -0.131 4.189 4.320 -0.000 0.000 0.267 141 K C -0.837 175.614 176.600 -0.249 0.000 0.996 141 K CA 1.162 57.169 56.287 -0.467 0.000 0.737 141 K CB -1.541 30.494 32.500 -0.775 0.000 1.308 141 K HN 0.581 nan 8.250 nan 0.000 0.470 142 S N -0.215 115.400 115.700 -0.141 0.000 2.607 142 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 142 S C -1.095 173.474 174.600 -0.052 0.000 1.148 142 S CA -1.217 56.926 58.200 -0.095 0.000 0.833 142 S CB 2.115 65.263 63.200 -0.087 0.000 1.130 142 S HN 0.204 nan 8.310 nan 0.000 0.470 143 K N 1.556 121.933 120.400 -0.039 0.000 2.450 143 K HA 0.601 4.921 4.320 -0.000 0.000 0.257 143 K C -1.438 175.156 176.600 -0.010 0.000 0.953 143 K CA -0.606 55.671 56.287 -0.017 0.000 0.844 143 K CB 1.884 34.372 32.500 -0.020 0.000 1.103 143 K HN 0.296 nan 8.250 nan 0.000 0.429 144 V N 2.488 122.405 119.914 0.006 0.000 2.394 144 V HA 0.307 4.427 4.120 -0.000 0.000 0.282 144 V C 0.918 177.028 176.094 0.027 0.000 1.031 144 V CA -0.695 61.613 62.300 0.012 0.000 0.881 144 V CB 1.394 33.227 31.823 0.015 0.000 0.982 144 V HN 0.951 nan 8.190 nan 0.000 0.451 145 G N 4.148 112.962 108.800 0.024 0.000 2.583 145 G HA2 0.110 4.069 3.960 -0.000 0.000 0.275 145 G HA3 0.110 4.069 3.960 -0.000 0.000 0.275 145 G C 0.144 175.074 174.900 0.050 0.000 1.342 145 G CA -0.614 44.504 45.100 0.030 0.000 1.030 145 G HN 0.847 nan 8.290 nan 0.000 0.520 146 N N -0.600 118.131 118.700 0.052 0.000 2.483 146 N HA 0.039 4.778 4.740 -0.000 0.000 0.269 146 N C -0.212 175.341 175.510 0.073 0.000 1.209 146 N CA -0.386 52.705 53.050 0.067 0.000 0.969 146 N CB 0.709 39.235 38.487 0.064 0.000 1.173 146 N HN 0.590 nan 8.380 nan 0.000 0.475 147 N N -1.106 117.647 118.700 0.089 0.000 2.727 147 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 147 N C -0.862 174.719 175.510 0.117 0.000 1.048 147 N CA 0.527 53.639 53.050 0.104 0.000 0.714 147 N CB -1.521 37.020 38.487 0.089 0.000 0.959 147 N HN 0.491 nan 8.380 nan 0.000 0.544 148 C N -0.249 119.124 119.300 0.122 0.000 2.407 148 C HA 0.730 5.190 4.460 -0.000 0.000 0.366 148 C C 0.844 175.948 174.990 0.191 0.000 1.213 148 C CA -0.545 58.554 59.018 0.135 0.000 2.011 148 C CB 2.247 30.044 27.740 0.096 0.000 2.306 148 C HN 0.158 nan 8.230 nan 0.000 0.527 149 V N 2.529 122.577 119.914 0.223 0.000 2.488 149 V HA 0.327 4.447 4.120 -0.000 0.000 0.293 149 V C -0.889 175.328 176.094 0.206 0.000 1.027 149 V CA -0.224 62.238 62.300 0.270 0.000 0.862 149 V CB 1.333 33.354 31.823 0.329 0.000 1.008 149 V HN 0.588 nan 8.190 nan 0.000 0.428 150 L N 5.026 126.342 121.223 0.154 0.000 2.261 150 L HA 0.425 4.764 4.340 -0.000 0.000 0.289 150 L C 0.753 177.658 176.870 0.059 0.000 1.059 150 L CA 0.505 55.396 54.840 0.085 0.000 0.816 150 L CB 0.776 42.858 42.059 0.038 0.000 1.191 150 L HN 0.621 nan 8.230 nan 0.000 0.431 151 E N 4.845 125.043 120.200 -0.005 0.000 2.416 151 E HA 0.120 4.470 4.350 -0.000 0.000 0.254 151 E C -2.170 174.433 176.600 0.005 0.000 1.241 151 E CA -1.677 54.627 56.400 -0.160 0.000 0.969 151 E CB 0.105 29.704 29.700 -0.168 0.000 0.999 151 E HN 0.341 nan 8.360 nan 0.000 0.481 152 P HA -0.073 nan 4.420 nan 0.000 0.265 152 P C -0.294 177.054 177.300 0.080 0.000 1.193 152 P CA 0.670 63.829 63.100 0.099 0.000 0.765 152 P CB 0.414 32.204 31.700 0.150 0.000 0.823 153 R N 0.166 120.710 120.500 0.074 0.000 3.953 153 R HA -0.175 4.164 4.340 -0.000 0.000 0.340 153 R C -0.033 176.313 176.300 0.076 0.000 1.195 153 R CA 0.926 57.068 56.100 0.071 0.000 0.929 153 R CB -1.707 28.631 30.300 0.063 0.000 1.402 153 R HN 0.719 nan 8.270 nan 0.000 0.540 154 S N -0.730 115.016 115.700 0.078 0.000 2.645 154 S HA 0.812 5.282 4.470 -0.000 0.000 0.266 154 S C 0.049 174.715 174.600 0.110 0.000 1.258 154 S CA -0.221 58.028 58.200 0.082 0.000 0.990 154 S CB 2.248 65.491 63.200 0.071 0.000 0.967 154 S HN 0.551 nan 8.310 nan 0.000 0.556 155 A N -0.236 122.652 122.820 0.113 0.000 2.574 155 A HA 0.813 5.132 4.320 -0.000 0.000 0.297 155 A C -0.878 176.765 177.584 0.097 0.000 1.062 155 A CA -0.508 51.625 52.037 0.159 0.000 0.686 155 A CB 1.175 20.338 19.000 0.270 0.000 1.285 155 A HN 1.771 nan 8.150 nan 0.000 0.403 156 A N 1.687 124.539 122.820 0.054 0.000 2.332 156 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 156 A C -0.965 176.608 177.584 -0.019 0.000 1.153 156 A CA -0.202 51.840 52.037 0.009 0.000 0.764 156 A CB 0.225 19.212 19.000 -0.022 0.000 1.174 156 A HN 0.768 nan 8.150 nan 0.000 0.467 157 I N 2.173 122.750 120.570 0.013 0.000 2.468 157 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 157 I C 1.021 177.101 176.117 -0.062 0.000 1.039 157 I CA -0.142 61.159 61.300 0.002 0.000 1.074 157 I CB 1.938 40.024 38.000 0.143 0.000 1.228 157 I HN 1.056 nan 8.210 nan 0.000 0.436 158 G N 4.628 113.337 108.800 -0.151 0.000 2.176 158 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.252 158 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.252 158 G C -0.156 174.688 174.900 -0.093 0.000 1.024 158 G CA 0.319 45.329 45.100 -0.150 0.000 0.755 158 G HN 0.764 nan 8.290 nan 0.000 0.507 159 V N -4.545 115.322 119.914 -0.079 0.000 3.158 159 V HA 0.966 5.086 4.120 -0.000 0.000 0.311 159 V C 0.063 176.127 176.094 -0.050 0.000 1.181 159 V CA -0.564 61.703 62.300 -0.055 0.000 1.054 159 V CB 2.008 33.808 31.823 -0.039 0.000 1.085 159 V HN 0.382 nan 8.190 nan 0.000 0.446 160 T N 3.643 118.173 114.554 -0.040 0.000 2.772 160 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 160 T C -0.408 174.276 174.700 -0.027 0.000 0.994 160 T CA -0.147 61.933 62.100 -0.033 0.000 0.951 160 T CB 0.656 69.505 68.868 -0.032 0.000 0.933 160 T HN 0.557 nan 8.240 nan 0.000 0.447 161 I N 5.919 126.477 120.570 -0.021 0.000 2.312 161 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 161 I C -2.136 173.974 176.117 -0.011 0.000 1.031 161 I CA -3.223 58.067 61.300 -0.017 0.000 1.293 161 I CB 0.426 38.422 38.000 -0.007 0.000 1.403 161 I HN 0.274 nan 8.210 nan 0.000 0.484 162 P HA 0.042 nan 4.420 nan 0.000 0.270 162 P C -0.486 176.814 177.300 0.000 0.000 1.223 162 P CA -0.232 62.861 63.100 -0.012 0.000 0.785 162 P CB 0.512 32.200 31.700 -0.020 0.000 0.923 163 D N 0.637 121.042 120.400 0.008 0.000 2.449 163 D HA 0.199 4.838 4.640 -0.000 0.000 0.236 163 D C 1.572 177.887 176.300 0.025 0.000 1.149 163 D CA 1.574 55.587 54.000 0.022 0.000 0.878 163 D CB -0.233 40.580 40.800 0.023 0.000 1.198 163 D HN 0.683 nan 8.370 nan 0.000 0.446 164 G N 1.304 110.131 108.800 0.045 0.000 2.187 164 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.261 164 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.261 164 G C 0.344 175.272 174.900 0.047 0.000 1.000 164 G CA 0.193 45.326 45.100 0.055 0.000 0.718 164 G HN 0.393 nan 8.290 nan 0.000 0.519 165 R N -0.815 119.703 120.500 0.030 0.000 2.691 165 R HA 0.705 5.045 4.340 -0.000 0.000 0.259 165 R C 0.074 176.408 176.300 0.057 0.000 1.048 165 R CA -0.590 55.501 56.100 -0.014 0.000 1.086 165 R CB 0.846 31.104 30.300 -0.071 0.000 1.166 165 R HN 0.577 nan 8.270 nan 0.000 0.526 166 Y N -2.040 118.184 120.300 -0.125 0.000 2.570 166 Y HA 0.694 5.243 4.550 -0.000 0.000 0.345 166 Y C -0.597 175.260 175.900 -0.071 0.000 1.014 166 Y CA -1.295 56.747 58.100 -0.097 0.000 1.063 166 Y CB 1.281 39.605 38.460 -0.227 0.000 1.272 166 Y HN 0.365 nan 8.280 nan 0.000 0.477 167 I N 3.782 124.435 120.570 0.139 0.000 2.354 167 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 167 I C -2.538 173.681 176.117 0.169 0.000 1.007 167 I CA -2.415 58.921 61.300 0.059 0.000 1.167 167 I CB 1.651 39.677 38.000 0.043 0.000 1.320 167 I HN 0.388 nan 8.210 nan 0.000 0.458 168 P HA -0.066 nan 4.420 nan 0.000 0.263 168 P C -0.084 177.298 177.300 0.136 0.000 1.175 168 P CA -0.023 63.207 63.100 0.216 0.000 0.761 168 P CB 0.470 32.265 31.700 0.159 0.000 0.794 169 A N 3.594 126.494 122.820 0.133 0.000 2.587 169 A HA 0.331 4.651 4.320 -0.000 0.000 0.233 169 A C 1.756 179.392 177.584 0.087 0.000 1.049 169 A CA 0.936 53.033 52.037 0.100 0.000 0.754 169 A CB -1.391 17.677 19.000 0.115 0.000 0.977 169 A HN 0.912 nan 8.150 nan 0.000 0.509 170 G N 0.923 109.768 108.800 0.075 0.000 2.284 170 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 170 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 170 G C 0.476 175.411 174.900 0.058 0.000 0.997 170 G CA 0.704 45.841 45.100 0.063 0.000 0.621 170 G HN 1.244 nan 8.290 nan 0.000 0.534 171 M N 1.844 121.481 119.600 0.061 0.000 2.188 171 M HA 0.528 5.007 4.480 -0.000 0.000 0.354 171 M C -0.113 176.220 176.300 0.055 0.000 1.342 171 M CA -0.233 55.097 55.300 0.050 0.000 1.117 171 M CB 1.001 33.626 32.600 0.041 0.000 1.670 171 M HN -0.032 nan 8.290 nan 0.000 0.466 172 V N 6.754 126.700 119.914 0.053 0.000 2.318 172 V HA 0.244 4.363 4.120 -0.000 0.000 0.271 172 V C -0.333 175.792 176.094 0.052 0.000 1.030 172 V CA -0.690 61.651 62.300 0.069 0.000 0.844 172 V CB 1.013 32.880 31.823 0.072 0.000 1.015 172 V HN 0.625 nan 8.190 nan 0.000 0.460 173 V N 5.262 125.204 119.914 0.047 0.000 2.368 173 V HA 0.281 4.401 4.120 -0.000 0.000 0.266 173 V C 1.135 177.244 176.094 0.026 0.000 1.045 173 V CA 0.309 62.623 62.300 0.023 0.000 0.899 173 V CB 1.153 32.980 31.823 0.006 0.000 1.006 173 V HN 1.027 nan 8.190 nan 0.000 0.470 174 T N -0.609 113.957 114.554 0.020 0.000 3.043 174 T HA 0.220 4.570 4.350 -0.000 0.000 0.272 174 T C 0.483 175.182 174.700 -0.002 0.000 0.990 174 T CA 0.288 62.398 62.100 0.017 0.000 0.897 174 T CB 0.299 69.186 68.868 0.031 0.000 1.111 174 T HN 0.678 nan 8.240 nan 0.000 0.529 175 S N 0.094 115.789 115.700 -0.008 0.000 2.548 175 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 175 S C 0.614 175.201 174.600 -0.021 0.000 1.098 175 S CA -0.638 57.553 58.200 -0.015 0.000 0.930 175 S CB 2.462 65.655 63.200 -0.011 0.000 1.070 175 S HN -0.072 nan 8.310 nan 0.000 0.480 176 Q N 2.217 122.002 119.800 -0.025 0.000 2.170 176 Q HA 0.048 4.387 4.340 -0.000 0.000 0.203 176 Q C 2.113 178.097 176.000 -0.026 0.000 0.976 176 Q CA 2.376 58.162 55.803 -0.027 0.000 0.858 176 Q CB -0.918 27.803 28.738 -0.028 0.000 0.907 176 Q HN 0.967 nan 8.270 nan 0.000 0.433 177 A N 0.945 123.751 122.820 -0.023 0.000 1.865 177 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 177 A C 1.921 179.489 177.584 -0.027 0.000 1.191 177 A CA 1.947 53.970 52.037 -0.023 0.000 0.623 177 A CB -0.796 18.193 19.000 -0.019 0.000 0.826 177 A HN 0.679 nan 8.150 nan 0.000 0.444 178 E N -0.110 120.074 120.200 -0.026 0.000 2.072 178 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 178 E C 2.085 178.661 176.600 -0.040 0.000 0.985 178 E CA 0.988 57.369 56.400 -0.031 0.000 0.801 178 E CB -0.508 29.178 29.700 -0.022 0.000 0.750 178 E HN 0.477 nan 8.360 nan 0.000 0.452 179 A N 2.084 124.883 122.820 -0.036 0.000 1.940 179 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 179 A C 1.778 179.333 177.584 -0.049 0.000 1.176 179 A CA 1.933 53.945 52.037 -0.042 0.000 0.631 179 A CB -0.550 18.429 19.000 -0.034 0.000 0.814 179 A HN 0.160 nan 8.150 nan 0.000 0.446 180 D N -0.433 119.942 120.400 -0.043 0.000 2.149 180 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 180 D C 1.379 177.647 176.300 -0.053 0.000 0.990 180 D CA 1.166 55.140 54.000 -0.042 0.000 0.839 180 D CB -0.111 40.668 40.800 -0.034 0.000 0.948 180 D HN 0.175 nan 8.370 nan 0.000 0.460 181 K N -0.022 120.343 120.400 -0.058 0.000 2.458 181 K HA 0.206 4.525 4.320 -0.000 0.000 0.194 181 K C 0.308 176.846 176.600 -0.104 0.000 1.024 181 K CA -0.192 56.054 56.287 -0.069 0.000 1.108 181 K CB -0.321 32.145 32.500 -0.057 0.000 0.846 181 K HN 0.159 nan 8.250 nan 0.000 0.518 182 L N 2.461 123.612 121.223 -0.121 0.000 2.482 182 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 182 L C -1.732 174.979 176.870 -0.264 0.000 1.228 182 L CA -1.554 53.166 54.840 -0.201 0.000 0.827 182 L CB -0.025 41.920 42.059 -0.189 0.000 1.099 182 L HN 0.054 nan 8.230 nan 0.000 0.494 183 P HA 0.083 nan 4.420 nan 0.000 0.274 183 P C -0.962 176.073 177.300 -0.442 0.000 1.237 183 P CA -0.386 62.425 63.100 -0.482 0.000 0.793 183 P CB 0.724 32.014 31.700 -0.683 0.000 0.977 184 E N 0.213 120.297 120.200 -0.193 0.000 2.313 184 E HA 0.261 4.611 4.350 -0.000 0.000 0.272 184 E C -0.574 176.056 176.600 0.049 0.000 1.038 184 E CA -0.946 55.420 56.400 -0.057 0.000 0.863 184 E CB 1.048 30.737 29.700 -0.017 0.000 1.060 184 E HN 0.115 nan 8.360 nan 0.000 0.402 185 V N 3.877 123.835 119.914 0.074 0.000 2.479 185 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 185 V C 0.422 176.570 176.094 0.091 0.000 1.031 185 V CA 0.248 62.595 62.300 0.078 0.000 1.038 185 V CB 0.640 32.550 31.823 0.146 0.000 0.981 185 V HN 0.805 nan 8.190 nan 0.000 0.478 186 T N 0.489 115.111 114.554 0.113 0.000 2.926 186 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 186 T C 0.684 175.429 174.700 0.076 0.000 1.054 186 T CA -0.810 61.344 62.100 0.089 0.000 1.015 186 T CB 1.599 70.514 68.868 0.078 0.000 1.167 186 T HN 0.466 nan 8.240 nan 0.000 0.526 187 D N 1.035 121.466 120.400 0.053 0.000 2.158 187 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 187 D C 1.507 177.790 176.300 -0.029 0.000 0.995 187 D CA 1.599 55.614 54.000 0.025 0.000 0.846 187 D CB -0.131 40.714 40.800 0.074 0.000 0.941 187 D HN 0.788 nan 8.370 nan 0.000 0.456 188 D N -0.513 119.896 120.400 0.015 0.000 2.355 188 D HA -0.133 4.507 4.640 -0.000 0.000 0.218 188 D C 0.895 177.202 176.300 0.012 0.000 1.004 188 D CA -0.266 53.737 54.000 0.006 0.000 0.880 188 D CB -0.461 40.358 40.800 0.033 0.000 0.911 188 D HN 0.223 nan 8.370 nan 0.000 0.528 189 Y N 2.216 122.441 120.300 -0.123 0.000 2.497 189 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 189 Y C 1.517 177.291 175.900 -0.210 0.000 1.199 189 Y CA -0.680 57.322 58.100 -0.164 0.000 1.425 189 Y CB 1.163 39.507 38.460 -0.193 0.000 1.291 189 Y HN -0.085 nan 8.280 nan 0.000 0.562 190 A N 4.781 127.228 122.820 -0.623 0.000 1.948 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 190 A C 1.142 178.145 177.584 -0.968 0.000 1.177 190 A CA 1.811 53.432 52.037 -0.694 0.000 0.636 190 A CB -1.098 17.576 19.000 -0.544 0.000 0.815 190 A HN 0.858 nan 8.150 nan 0.000 0.449 191 Y N 0.296 119.718 120.300 -1.464 0.000 2.571 191 Y HA 0.108 4.658 4.550 -0.000 0.000 0.275 191 Y C 2.362 177.889 175.900 -0.623 0.000 1.179 191 Y CA 0.210 57.771 58.100 -0.897 0.000 1.242 191 Y CB -0.130 37.912 38.460 -0.696 0.000 1.126 191 Y HN 0.447 nan 8.280 nan 0.000 0.524 192 S N -0.894 114.505 115.700 -0.502 0.000 2.399 192 S HA -0.203 4.266 4.470 -0.000 0.000 0.231 192 S C 1.210 175.611 174.600 -0.330 0.000 1.022 192 S CA 1.570 59.598 58.200 -0.287 0.000 0.983 192 S CB -0.322 62.642 63.200 -0.394 0.000 0.803 192 S HN 0.473 nan 8.310 nan 0.000 0.480 193 H N 0.563 119.566 119.070 -0.110 0.000 2.652 193 H HA 0.341 4.896 4.556 -0.000 0.000 0.274 193 H C 1.720 176.980 175.328 -0.113 0.000 1.021 193 H CA 0.582 56.578 56.048 -0.085 0.000 1.187 193 H CB -0.481 29.225 29.762 -0.094 0.000 1.505 193 H HN 0.405 nan 8.280 nan 0.000 0.530 194 T N 1.135 115.620 114.554 -0.115 0.000 2.684 194 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 194 T C 2.069 176.681 174.700 -0.146 0.000 1.036 194 T CA 1.875 63.839 62.100 -0.226 0.000 1.148 194 T CB -0.075 68.509 68.868 -0.474 0.000 0.863 194 T HN 0.363 nan 8.240 nan 0.000 0.436 195 N N 0.744 119.415 118.700 -0.048 0.000 2.120 195 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 195 N C 1.877 177.467 175.510 0.132 0.000 1.024 195 N CA 1.294 54.418 53.050 0.125 0.000 0.852 195 N CB -0.066 38.546 38.487 0.209 0.000 1.003 195 N HN 0.465 nan 8.380 nan 0.000 0.424 196 E N -0.258 120.006 120.200 0.106 0.000 2.110 196 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 196 E C 1.930 178.598 176.600 0.113 0.000 0.988 196 E CA 1.020 57.486 56.400 0.108 0.000 0.804 196 E CB -0.226 29.521 29.700 0.079 0.000 0.745 196 E HN 0.512 nan 8.360 nan 0.000 0.458 197 A N 1.205 124.066 122.820 0.069 0.000 1.877 197 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 197 A C 2.553 180.223 177.584 0.143 0.000 1.186 197 A CA 1.343 53.420 52.037 0.067 0.000 0.620 197 A CB -0.730 18.276 19.000 0.010 0.000 0.822 197 A HN 0.116 nan 8.150 nan 0.000 0.443 198 V N -0.505 119.490 119.914 0.136 0.000 2.407 198 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 198 V C 2.526 178.729 176.094 0.182 0.000 1.055 198 V CA 1.881 64.286 62.300 0.175 0.000 1.049 198 V CB -0.687 31.282 31.823 0.243 0.000 0.662 198 V HN 0.363 nan 8.190 nan 0.000 0.455 199 V N -1.161 118.864 119.914 0.184 0.000 2.358 199 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 199 V C 2.168 178.376 176.094 0.191 0.000 1.047 199 V CA 2.145 64.542 62.300 0.161 0.000 1.035 199 V CB -0.678 31.235 31.823 0.149 0.000 0.658 199 V HN 0.633 nan 8.190 nan 0.000 0.452 200 Y N 0.526 120.891 120.300 0.108 0.000 2.128 200 Y HA -0.249 4.300 4.550 -0.000 0.000 0.284 200 Y C 2.391 178.426 175.900 0.226 0.000 1.154 200 Y CA 2.067 60.262 58.100 0.158 0.000 1.149 200 Y CB -0.287 38.233 38.460 0.100 0.000 0.976 200 Y HN 0.034 nan 8.280 nan 0.000 0.505 201 V N 1.082 121.180 119.914 0.307 0.000 2.255 201 V HA -0.371 3.748 4.120 -0.000 0.000 0.247 201 V C 2.153 178.335 176.094 0.145 0.000 1.051 201 V CA 2.391 64.808 62.300 0.196 0.000 1.018 201 V CB -0.748 31.178 31.823 0.171 0.000 0.641 201 V HN 0.512 nan 8.190 nan 0.000 0.445 202 N N -0.072 118.706 118.700 0.130 0.000 2.166 202 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 202 N C 1.816 177.363 175.510 0.061 0.000 1.019 202 N CA 1.473 54.585 53.050 0.104 0.000 0.856 202 N CB -0.168 38.374 38.487 0.092 0.000 0.993 202 N HN 0.335 nan 8.380 nan 0.000 0.426 203 V N 1.235 121.157 119.914 0.014 0.000 2.332 203 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 203 V C 1.761 177.753 176.094 -0.171 0.000 1.055 203 V CA 1.788 64.033 62.300 -0.092 0.000 1.038 203 V CB -0.664 31.063 31.823 -0.161 0.000 0.651 203 V HN 0.312 nan 8.190 nan 0.000 0.450 204 H N -0.802 118.177 119.070 -0.152 0.000 2.389 204 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 204 H C 2.132 177.402 175.328 -0.097 0.000 1.081 204 H CA 1.500 57.456 56.048 -0.154 0.000 1.345 204 H CB -0.178 29.462 29.762 -0.203 0.000 1.393 204 H HN 0.285 nan 8.280 nan 0.000 0.520 205 L N -0.319 120.944 121.223 0.066 0.000 2.056 205 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 205 L C 2.692 179.612 176.870 0.084 0.000 1.078 205 L CA 0.851 55.718 54.840 0.044 0.000 0.749 205 L CB -0.463 41.699 42.059 0.171 0.000 0.901 205 L HN 0.343 nan 8.230 nan 0.000 0.433 206 A N -0.126 122.750 122.820 0.094 0.000 1.908 206 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 206 A C 2.206 179.796 177.584 0.010 0.000 1.181 206 A CA 2.043 54.141 52.037 0.101 0.000 0.627 206 A CB -0.467 18.589 19.000 0.094 0.000 0.818 206 A HN 0.379 nan 8.150 nan 0.000 0.445 207 E N 0.041 120.212 120.200 -0.048 0.000 2.047 207 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 207 E C 2.051 178.596 176.600 -0.091 0.000 0.987 207 E CA 1.563 57.921 56.400 -0.070 0.000 0.799 207 E CB -0.946 28.685 29.700 -0.115 0.000 0.752 207 E HN 0.383 nan 8.360 nan 0.000 0.449 208 G N -0.733 107.988 108.800 -0.132 0.000 2.446 208 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 208 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 208 G C 1.455 176.185 174.900 -0.282 0.000 1.168 208 G CA 1.065 46.041 45.100 -0.207 0.000 0.771 208 G HN 0.375 nan 8.290 nan 0.000 0.551 209 Y N 0.842 120.942 120.300 -0.335 0.000 2.274 209 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 209 Y C 2.855 178.447 175.900 -0.512 0.000 1.145 209 Y CA 1.118 58.843 58.100 -0.625 0.000 1.203 209 Y CB 0.176 37.752 38.460 -1.472 0.000 0.984 209 Y HN -0.010 nan 8.280 nan 0.000 0.533 210 K N 0.649 120.967 120.400 -0.137 0.000 2.147 210 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 210 K C 1.354 177.973 176.600 0.031 0.000 1.049 210 K CA 1.247 57.570 56.287 0.059 0.000 0.936 210 K CB -0.323 32.217 32.500 0.067 0.000 0.722 210 K HN 0.526 nan 8.250 nan 0.000 0.446 211 E N 0.075 120.259 120.200 -0.026 0.000 2.511 211 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 211 E C 1.186 177.779 176.600 -0.012 0.000 1.066 211 E CA 0.900 57.287 56.400 -0.021 0.000 0.871 211 E CB 0.088 29.761 29.700 -0.046 0.000 0.863 211 E HN 0.376 nan 8.360 nan 0.000 0.520 212 T N -2.566 111.988 114.554 0.001 0.000 3.040 212 T HA 0.076 4.425 4.350 -0.000 0.000 0.250 212 T C 0.964 175.709 174.700 0.075 0.000 1.058 212 T CA -0.159 61.958 62.100 0.029 0.000 0.988 212 T CB 0.299 69.193 68.868 0.042 0.000 0.993 212 T HN 0.031 nan 8.240 nan 0.000 0.519 213 S N 0.000 115.761 115.700 0.101 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 213 S CA 0.000 58.268 58.200 0.114 0.000 1.107 213 S CB 0.000 63.313 63.200 0.188 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517