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 2gyc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 1.802 122.000 120.200 -0.003 0.000 2.409 2 E HA 0.455 4.804 4.350 -0.001 0.000 0.259 2 E C -1.823 174.775 176.600 -0.004 0.000 0.932 2 E CA -0.432 55.966 56.400 -0.002 0.000 0.809 2 E CB 2.016 31.714 29.700 -0.004 0.000 1.341 2 E HN 0.164 nan 8.360 nan 0.000 0.405 3 L N 2.734 123.956 121.223 -0.001 0.000 2.385 3 L HA 0.106 4.445 4.340 -0.001 0.000 0.281 3 L C 0.155 177.021 176.870 -0.007 0.000 1.106 3 L CA -0.021 54.816 54.840 -0.005 0.000 0.856 3 L CB 0.748 42.806 42.059 -0.001 0.000 1.186 3 L HN 0.349 nan 8.230 nan 0.000 0.453 4 V N 6.017 125.925 119.914 -0.011 0.000 2.521 4 V HA 0.159 4.279 4.120 -0.001 0.000 0.286 4 V C 0.252 176.337 176.094 -0.016 0.000 1.034 4 V CA -0.255 62.037 62.300 -0.013 0.000 1.045 4 V CB 0.795 32.609 31.823 -0.015 0.000 0.974 4 V HN 0.530 nan 8.190 nan 0.000 0.480 5 L N 7.117 128.331 121.223 -0.016 0.000 2.431 5 L HA 0.599 4.938 4.340 -0.001 0.000 0.260 5 L C 0.263 177.118 176.870 -0.026 0.000 1.098 5 L CA 0.082 54.911 54.840 -0.019 0.000 0.800 5 L CB 1.010 43.061 42.059 -0.014 0.000 1.210 5 L HN 0.596 nan 8.230 nan 0.000 0.465 6 K N -0.067 120.315 120.400 -0.030 0.000 2.422 6 K HA 0.391 4.711 4.320 -0.001 0.000 0.251 6 K C -1.271 175.300 176.600 -0.048 0.000 0.933 6 K CA -0.859 55.406 56.287 -0.038 0.000 0.798 6 K CB 2.158 34.638 32.500 -0.033 0.000 1.238 6 K HN 0.521 nan 8.250 nan 0.000 0.428 7 D N 0.571 120.930 120.400 -0.068 0.000 2.478 7 D HA 0.286 4.925 4.640 -0.001 0.000 0.269 7 D C 1.045 177.301 176.300 -0.074 0.000 1.232 7 D CA 0.005 53.944 54.000 -0.102 0.000 1.059 7 D CB 1.087 41.796 40.800 -0.151 0.000 1.104 7 D HN 0.485 nan 8.370 nan 0.000 0.566 8 A N -0.124 122.647 122.820 -0.082 0.000 1.978 8 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 8 A C 1.809 179.373 177.584 -0.034 0.000 1.170 8 A CA 1.533 53.549 52.037 -0.036 0.000 0.636 8 A CB -0.704 18.287 19.000 -0.015 0.000 0.810 8 A HN 0.657 nan 8.150 nan 0.000 0.448 9 Q N 0.401 120.170 119.800 -0.052 0.000 2.322 9 Q HA 0.085 4.425 4.340 -0.001 0.000 0.203 9 Q C 0.391 176.369 176.000 -0.036 0.000 0.923 9 Q CA 0.699 56.478 55.803 -0.040 0.000 0.949 9 Q CB -0.296 28.413 28.738 -0.048 0.000 1.039 9 Q HN 0.858 nan 8.270 nan 0.000 0.496 10 S N -2.018 113.660 115.700 -0.038 0.000 3.549 10 S HA -0.265 4.204 4.470 -0.001 0.000 0.366 10 S C 0.262 174.841 174.600 -0.034 0.000 1.012 10 S CA 0.284 58.465 58.200 -0.033 0.000 1.141 10 S CB -2.533 60.653 63.200 -0.023 0.000 0.910 10 S HN 0.604 nan 8.310 nan 0.000 0.471 11 A N 0.464 123.257 122.820 -0.044 0.000 2.536 11 A HA 0.506 4.825 4.320 -0.001 0.000 0.234 11 A C 1.400 178.964 177.584 -0.033 0.000 1.076 11 A CA 0.399 52.411 52.037 -0.042 0.000 0.769 11 A CB -0.045 18.923 19.000 -0.054 0.000 1.020 11 A HN 1.418 nan 8.150 nan 0.000 0.508 12 L N 0.853 122.059 121.223 -0.029 0.000 2.201 12 L HA 0.085 4.425 4.340 -0.001 0.000 0.212 12 L C 1.076 177.932 176.870 -0.023 0.000 1.105 12 L CA 2.671 57.497 54.840 -0.023 0.000 0.775 12 L CB -0.319 41.728 42.059 -0.020 0.000 0.913 12 L HN 0.932 nan 8.230 nan 0.000 0.440 13 T N -3.384 111.153 114.554 -0.027 0.000 2.885 13 T HA 0.550 4.899 4.350 -0.001 0.000 0.322 13 T C -0.266 174.415 174.700 -0.031 0.000 1.387 13 T CA -0.146 61.939 62.100 -0.026 0.000 1.041 13 T CB 0.790 69.646 68.868 -0.020 0.000 1.287 13 T HN -0.207 nan 8.240 nan 0.000 0.491 14 V N 1.936 121.833 119.914 -0.028 0.000 5.619 14 V HA 0.484 4.603 4.120 -0.001 0.000 0.099 14 V C 0.956 177.039 176.094 -0.018 0.000 0.898 14 V CA -0.063 62.219 62.300 -0.030 0.000 1.288 14 V CB 0.545 32.347 31.823 -0.036 0.000 2.171 14 V HN 0.822 nan 8.190 nan 0.000 0.497 15 S N -0.059 115.634 115.700 -0.011 0.000 2.638 15 S HA 0.668 5.137 4.470 -0.001 0.000 0.256 15 S C -0.768 173.831 174.600 -0.003 0.000 1.089 15 S CA -0.416 57.782 58.200 -0.003 0.000 1.020 15 S CB 1.095 64.298 63.200 0.005 0.000 1.252 15 S HN 0.779 nan 8.310 nan 0.000 0.542 16 E N -0.708 119.493 120.200 0.002 0.000 2.380 16 E HA 0.633 4.982 4.350 -0.001 0.000 0.281 16 E C -1.209 175.397 176.600 0.009 0.000 0.999 16 E CA -0.782 55.620 56.400 0.003 0.000 0.800 16 E CB 1.786 31.486 29.700 0.001 0.000 1.228 16 E HN 0.488 nan 8.360 nan 0.000 0.436 17 T N 0.026 114.588 114.554 0.012 0.000 2.677 17 T HA 0.648 4.998 4.350 -0.001 0.000 0.305 17 T C -1.688 173.031 174.700 0.032 0.000 1.569 17 T CA 0.394 62.508 62.100 0.024 0.000 0.984 17 T CB 2.045 70.929 68.868 0.026 0.000 1.629 17 T HN 0.838 nan 8.240 nan 0.000 0.494 18 T N 0.516 115.105 114.554 0.058 0.000 2.676 18 T HA 0.565 4.914 4.350 -0.001 0.000 0.308 18 T C -2.398 172.400 174.700 0.163 0.000 1.740 18 T CA -0.484 61.664 62.100 0.081 0.000 0.982 18 T CB 0.898 69.790 68.868 0.041 0.000 1.724 18 T HN 0.610 nan 8.240 nan 0.000 0.497 19 F N 0.682 120.623 119.950 -0.015 0.000 2.565 19 F HA 0.749 5.275 4.527 -0.001 0.000 0.313 19 F C -0.013 175.785 175.800 -0.003 0.000 1.091 19 F CA -0.207 57.787 58.000 -0.009 0.000 0.915 19 F CB 2.145 41.139 39.000 -0.009 0.000 1.208 19 F HN 0.743 nan 8.300 nan 0.000 0.453 20 G N 3.839 112.192 108.800 -0.745 0.000 2.468 20 G HA2 0.611 4.570 3.960 -0.001 0.000 0.315 20 G HA3 0.611 4.570 3.960 -0.001 0.000 0.315 20 G C -1.627 172.959 174.900 -0.523 0.000 1.203 20 G CA -0.578 44.245 45.100 -0.461 0.000 0.962 20 G HN 0.677 nan 8.290 nan 0.000 0.476 21 R N 1.927 122.333 120.500 -0.156 0.000 2.808 21 R HA 0.157 4.496 4.340 -0.001 0.000 0.254 21 R C -1.521 174.840 176.300 0.102 0.000 1.145 21 R CA -0.803 55.294 56.100 -0.005 0.000 1.066 21 R CB 0.823 31.235 30.300 0.188 0.000 1.268 21 R HN 0.561 nan 8.270 nan 0.000 0.447 22 D N 3.904 124.344 120.400 0.068 0.000 2.433 22 D HA -0.033 4.607 4.640 -0.001 0.000 0.274 22 D C -0.503 175.878 176.300 0.136 0.000 1.344 22 D CA 0.298 54.348 54.000 0.084 0.000 0.989 22 D CB 0.046 40.865 40.800 0.032 0.000 1.116 22 D HN 0.311 nan 8.370 nan 0.000 0.533 23 F N 4.168 124.138 119.950 0.034 0.000 2.572 23 F HA 0.190 4.716 4.527 -0.001 0.000 0.370 23 F C -0.037 175.776 175.800 0.021 0.000 1.103 23 F CA -0.223 57.800 58.000 0.037 0.000 1.286 23 F CB 0.398 39.420 39.000 0.037 0.000 1.105 23 F HN 0.309 nan 8.300 nan 0.000 0.583 24 N N 6.183 124.427 118.700 -0.760 0.000 2.746 24 N HA 0.029 4.768 4.740 -0.001 0.000 0.250 24 N C 0.729 175.691 175.510 -0.913 0.000 1.146 24 N CA -0.213 52.443 53.050 -0.657 0.000 0.828 24 N CB 1.059 39.375 38.487 -0.285 0.000 1.158 24 N HN 0.843 nan 8.380 nan 0.000 0.519 25 E N 1.993 121.510 120.200 -1.139 0.000 2.160 25 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 25 E C 1.462 177.874 176.600 -0.313 0.000 0.991 25 E CA 1.231 57.255 56.400 -0.627 0.000 0.810 25 E CB 0.314 29.830 29.700 -0.307 0.000 0.742 25 E HN 0.593 nan 8.360 nan 0.000 0.466 26 A N 0.628 123.268 122.820 -0.300 0.000 1.929 26 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 26 A C 2.060 179.578 177.584 -0.110 0.000 1.176 26 A CA 0.725 52.648 52.037 -0.190 0.000 0.628 26 A CB -0.205 18.701 19.000 -0.158 0.000 0.816 26 A HN 0.260 nan 8.150 nan 0.000 0.444 27 L N 0.118 121.258 121.223 -0.139 0.000 2.095 27 L HA -0.088 4.251 4.340 -0.001 0.000 0.204 27 L C 2.852 179.693 176.870 -0.048 0.000 1.080 27 L CA 1.929 56.717 54.840 -0.086 0.000 0.759 27 L CB -1.431 40.570 42.059 -0.097 0.000 0.914 27 L HN 0.451 nan 8.230 nan 0.000 0.439 28 V N -2.418 117.465 119.914 -0.052 0.000 2.343 28 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 28 V C 2.321 178.426 176.094 0.017 0.000 1.051 28 V CA 1.657 63.969 62.300 0.020 0.000 1.036 28 V CB -1.230 30.668 31.823 0.126 0.000 0.654 28 V HN 0.339 nan 8.190 nan 0.000 0.451 29 H N 0.095 119.107 119.070 -0.096 0.000 2.495 29 H HA 0.019 4.574 4.556 -0.001 0.000 0.287 29 H C 2.159 177.437 175.328 -0.084 0.000 1.033 29 H CA 1.625 57.612 56.048 -0.102 0.000 1.307 29 H CB -0.187 29.505 29.762 -0.115 0.000 1.401 29 H HN 0.516 nan 8.280 nan 0.000 0.555 30 Q N 0.238 120.061 119.800 0.037 0.000 2.472 30 Q HA 0.006 4.345 4.340 -0.001 0.000 0.208 30 Q C 1.437 177.416 176.000 -0.036 0.000 0.958 30 Q CA 0.400 56.199 55.803 -0.007 0.000 0.932 30 Q CB 0.153 28.878 28.738 -0.021 0.000 1.007 30 Q HN 0.301 nan 8.270 nan 0.000 0.508 31 V N -1.393 118.492 119.914 -0.048 0.000 2.575 31 V HA 0.001 4.121 4.120 -0.001 0.000 0.242 31 V C 1.539 177.557 176.094 -0.126 0.000 1.045 31 V CA 0.934 63.182 62.300 -0.086 0.000 1.065 31 V CB 0.093 31.879 31.823 -0.061 0.000 0.717 31 V HN 0.196 nan 8.190 nan 0.000 0.467 32 V N 2.576 122.431 119.914 -0.099 0.000 3.535 32 V HA 0.027 4.147 4.120 -0.001 0.000 0.276 32 V C 0.624 176.691 176.094 -0.044 0.000 1.227 32 V CA 1.152 63.406 62.300 -0.076 0.000 1.209 32 V CB -0.128 31.635 31.823 -0.100 0.000 0.969 32 V HN 0.503 nan 8.190 nan 0.000 0.469 33 V N -1.804 118.069 119.914 -0.070 0.000 2.570 33 V HA 0.916 5.035 4.120 -0.001 0.000 0.271 33 V C 0.160 176.210 176.094 -0.074 0.000 1.005 33 V CA 0.353 62.627 62.300 -0.042 0.000 1.111 33 V CB 0.100 31.913 31.823 -0.017 0.000 1.259 33 V HN 0.204 nan 8.190 nan 0.000 0.571 34 A N 2.512 125.264 122.820 -0.113 0.000 2.249 34 A HA 0.412 4.732 4.320 -0.001 0.000 0.157 34 A C 0.488 178.063 177.584 -0.016 0.000 1.879 34 A CA 0.760 52.725 52.037 -0.120 0.000 1.424 34 A CB 0.392 19.264 19.000 -0.214 0.000 1.616 34 A HN 1.822 nan 8.150 nan 0.000 0.377 35 Y N -3.910 116.385 120.300 -0.008 0.000 3.212 35 Y HA 0.573 5.123 4.550 -0.001 0.000 0.236 35 Y C 1.110 177.007 175.900 -0.005 0.000 0.985 35 Y CA 0.171 58.260 58.100 -0.018 0.000 1.205 35 Y CB -0.613 37.826 38.460 -0.035 0.000 1.268 35 Y HN 0.219 nan 8.280 nan 0.000 0.679 36 A N 2.079 125.055 122.820 0.259 0.000 1.940 36 A HA 0.050 4.369 4.320 -0.001 0.000 0.221 36 A C 1.560 179.228 177.584 0.140 0.000 1.190 36 A CA 2.166 54.319 52.037 0.194 0.000 0.647 36 A CB -0.636 18.427 19.000 0.105 0.000 0.821 36 A HN 1.216 nan 8.150 nan 0.000 0.457 37 A N -1.615 121.269 122.820 0.107 0.000 3.365 37 A HA 0.544 4.863 4.320 -0.001 0.000 0.258 37 A C 0.758 178.370 177.584 0.047 0.000 0.964 37 A CA 0.501 52.569 52.037 0.052 0.000 0.988 37 A CB -0.202 18.817 19.000 0.033 0.000 1.193 37 A HN 0.854 nan 8.150 nan 0.000 0.508 38 G N -0.787 108.059 108.800 0.078 0.000 3.393 38 G HA2 0.424 4.383 3.960 -0.001 0.000 0.255 38 G HA3 0.424 4.383 3.960 -0.001 0.000 0.255 38 G C 0.602 175.501 174.900 -0.002 0.000 1.097 38 G CA 0.776 45.916 45.100 0.067 0.000 0.780 38 G HN 1.067 nan 8.290 nan 0.000 0.540 39 A N 0.611 123.398 122.820 -0.054 0.000 2.749 39 A HA 0.448 4.767 4.320 -0.001 0.000 0.299 39 A C 0.872 178.425 177.584 -0.053 0.000 1.105 39 A CA -0.599 51.387 52.037 -0.084 0.000 0.987 39 A CB -0.022 18.883 19.000 -0.158 0.000 1.180 39 A HN 0.212 nan 8.150 nan 0.000 0.528 40 R N 1.118 121.600 120.500 -0.030 0.000 4.141 40 R HA 0.306 4.646 4.340 -0.001 0.000 0.281 40 R C -0.834 175.461 176.300 -0.008 0.000 1.608 40 R CA -0.254 55.836 56.100 -0.017 0.000 1.426 40 R CB -0.415 29.881 30.300 -0.007 0.000 1.432 40 R HN 0.638 nan 8.270 nan 0.000 0.708 41 Q N -0.572 119.221 119.800 -0.012 0.000 2.667 41 Q HA -0.145 4.195 4.340 -0.001 0.000 0.210 41 Q C 0.186 176.189 176.000 0.006 0.000 1.417 41 Q CA 0.347 56.149 55.803 -0.002 0.000 0.607 41 Q CB -0.696 28.046 28.738 0.007 0.000 0.739 41 Q HN 0.744 nan 8.270 nan 0.000 0.315 42 G N 1.093 109.895 108.800 0.003 0.000 2.546 42 G HA2 0.485 4.444 3.960 -0.001 0.000 0.239 42 G HA3 0.485 4.444 3.960 -0.001 0.000 0.239 42 G C -0.016 174.901 174.900 0.029 0.000 1.476 42 G CA 0.501 45.608 45.100 0.012 0.000 1.064 42 G HN 0.455 nan 8.290 nan 0.000 0.561 43 T N -0.149 114.426 114.554 0.036 0.000 4.205 43 T HA 0.280 4.629 4.350 -0.001 0.000 0.219 43 T C 0.710 175.435 174.700 0.042 0.000 0.975 43 T CA -0.458 61.669 62.100 0.046 0.000 1.484 43 T CB -0.440 68.467 68.868 0.065 0.000 0.805 43 T HN 0.545 nan 8.240 nan 0.000 0.616 44 R N 0.934 121.452 120.500 0.029 0.000 3.452 44 R HA 0.593 4.933 4.340 -0.001 0.000 0.215 44 R C 0.348 176.665 176.300 0.029 0.000 0.961 44 R CA 0.187 56.301 56.100 0.024 0.000 1.139 44 R CB 0.222 30.531 30.300 0.014 0.000 0.783 44 R HN 0.396 nan 8.270 nan 0.000 0.455 45 A N 0.099 122.933 122.820 0.023 0.000 2.626 45 A HA 0.261 4.581 4.320 -0.001 0.000 0.293 45 A C -1.248 176.348 177.584 0.020 0.000 1.111 45 A CA -0.486 51.567 52.037 0.027 0.000 0.874 45 A CB 0.693 19.713 19.000 0.033 0.000 1.451 45 A HN 0.645 nan 8.150 nan 0.000 0.396 46 Q N 1.235 121.045 119.800 0.017 0.000 2.166 46 Q HA -0.069 4.271 4.340 -0.001 0.000 0.284 46 Q C -0.802 175.203 176.000 0.008 0.000 1.102 46 Q CA 0.377 56.187 55.803 0.012 0.000 0.572 46 Q CB -0.570 28.176 28.738 0.013 0.000 0.861 46 Q HN 0.639 nan 8.270 nan 0.000 0.330 47 K N 0.347 120.750 120.400 0.006 0.000 3.147 47 K HA 0.341 4.661 4.320 -0.001 0.000 0.190 47 K C -0.410 176.190 176.600 -0.001 0.000 1.094 47 K CA -0.046 56.242 56.287 0.002 0.000 1.024 47 K CB 1.753 34.255 32.500 0.002 0.000 0.700 47 K HN 0.377 nan 8.250 nan 0.000 0.424 48 T N -0.647 113.906 114.554 -0.002 0.000 2.677 48 T HA 0.187 4.537 4.350 -0.001 0.000 0.305 48 T C 0.566 175.261 174.700 -0.007 0.000 1.569 48 T CA -0.641 61.456 62.100 -0.005 0.000 0.984 48 T CB 1.222 70.085 68.868 -0.007 0.000 1.629 48 T HN 0.287 nan 8.240 nan 0.000 0.494 49 R N 1.806 122.300 120.500 -0.009 0.000 2.401 49 R HA 0.323 4.663 4.340 -0.001 0.000 0.198 49 R C 0.836 177.128 176.300 -0.013 0.000 0.980 49 R CA 1.132 57.226 56.100 -0.011 0.000 0.839 49 R CB -1.286 29.006 30.300 -0.013 0.000 0.717 49 R HN 1.623 nan 8.270 nan 0.000 0.464 50 A N 1.378 124.187 122.820 -0.018 0.000 1.940 50 A HA -0.074 4.245 4.320 -0.001 0.000 0.245 50 A C -0.896 176.675 177.584 -0.020 0.000 1.356 50 A CA 0.542 52.566 52.037 -0.023 0.000 0.699 50 A CB -1.118 17.869 19.000 -0.022 0.000 1.180 50 A HN 0.565 nan 8.150 nan 0.000 0.272 51 E N 1.257 121.444 120.200 -0.022 0.000 2.158 51 E HA 0.478 4.828 4.350 -0.001 0.000 0.271 51 E C 0.576 177.163 176.600 -0.021 0.000 0.911 51 E CA -0.680 55.709 56.400 -0.018 0.000 0.767 51 E CB 1.887 31.577 29.700 -0.015 0.000 1.120 51 E HN 0.929 nan 8.360 nan 0.000 0.405 52 V N 2.869 122.772 119.914 -0.018 0.000 3.367 52 V HA -0.089 4.030 4.120 -0.001 0.000 0.304 52 V C 1.344 177.428 176.094 -0.018 0.000 1.131 52 V CA 1.653 63.942 62.300 -0.019 0.000 1.233 52 V CB 0.828 32.644 31.823 -0.012 0.000 1.021 52 V HN 0.978 nan 8.190 nan 0.000 0.497 53 T N 0.786 115.329 114.554 -0.018 0.000 3.001 53 T HA 0.430 4.779 4.350 -0.001 0.000 0.251 53 T C 1.012 175.708 174.700 -0.008 0.000 1.040 53 T CA 0.827 62.917 62.100 -0.015 0.000 0.985 53 T CB -0.083 68.773 68.868 -0.020 0.000 1.011 53 T HN 2.001 nan 8.240 nan 0.000 0.509 54 G N 1.642 110.438 108.800 -0.006 0.000 2.641 54 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.254 54 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.254 54 G C -0.199 174.704 174.900 0.004 0.000 1.315 54 G CA -0.287 44.813 45.100 -0.000 0.000 0.907 54 G HN 0.714 nan 8.290 nan 0.000 0.572 55 S N 0.369 116.073 115.700 0.006 0.000 2.601 55 S HA 0.761 5.230 4.470 -0.001 0.000 0.271 55 S C 0.845 175.451 174.600 0.011 0.000 1.305 55 S CA 1.205 59.412 58.200 0.011 0.000 1.022 55 S CB 0.997 64.203 63.200 0.011 0.000 0.940 55 S HN 2.568 nan 8.310 nan 0.000 0.525 56 G N 0.639 109.449 108.800 0.016 0.000 2.384 56 G HA2 0.196 4.155 3.960 -0.001 0.000 0.668 56 G HA3 0.196 4.155 3.960 -0.001 0.000 0.668 56 G C -0.223 174.689 174.900 0.019 0.000 1.280 56 G CA 0.140 45.250 45.100 0.016 0.000 0.992 56 G HN 0.898 nan 8.290 nan 0.000 0.512 57 K N -1.565 118.844 120.400 0.016 0.000 8.601 57 K HA -0.214 4.105 4.320 -0.001 0.000 0.358 57 K C 0.432 177.047 176.600 0.025 0.000 1.033 57 K CA 1.888 58.183 56.287 0.015 0.000 1.319 57 K CB -1.328 31.177 32.500 0.008 0.000 0.681 57 K HN 0.987 nan 8.250 nan 0.000 0.902 58 K N 2.002 122.423 120.400 0.034 0.000 2.307 58 K HA 0.429 4.749 4.320 -0.001 0.000 0.263 58 K C -2.669 173.992 176.600 0.101 0.000 0.973 58 K CA -1.928 54.391 56.287 0.054 0.000 0.846 58 K CB 1.636 34.157 32.500 0.035 0.000 1.100 58 K HN 0.114 nan 8.250 nan 0.000 0.438 59 P HA 0.030 nan 4.420 nan 0.000 0.262 59 P C -1.526 175.941 177.300 0.278 0.000 1.199 59 P CA -0.028 63.155 63.100 0.138 0.000 0.763 59 P CB 0.226 31.982 31.700 0.092 0.000 0.790 60 W N 3.534 124.834 121.300 0.001 0.000 4.048 60 W HA 0.072 4.732 4.660 0.000 0.000 0.267 60 W C -1.431 175.090 176.519 0.003 0.000 1.213 60 W CA -0.669 56.678 57.345 0.003 0.000 1.205 60 W CB 0.620 30.083 29.460 0.005 0.000 1.175 60 W HN 0.180 nan 8.180 nan 0.000 0.567 61 R N 4.548 125.007 120.500 -0.067 0.000 2.446 61 R HA 0.239 4.579 4.340 -0.001 0.000 0.314 61 R C -0.500 175.963 176.300 0.271 0.000 1.003 61 R CA 1.287 57.414 56.100 0.045 0.000 1.018 61 R CB 0.322 30.565 30.300 -0.096 0.000 0.945 61 R HN 0.433 nan 8.270 nan 0.000 0.419 62 Q N 3.108 123.028 119.800 0.201 0.000 2.377 62 Q HA 0.371 4.711 4.340 -0.001 0.000 0.279 62 Q C -0.984 175.071 176.000 0.091 0.000 1.049 62 Q CA -1.031 54.876 55.803 0.174 0.000 0.825 62 Q CB 2.691 31.529 28.738 0.167 0.000 1.401 62 Q HN 0.468 nan 8.270 nan 0.000 0.404 63 K N -0.026 120.416 120.400 0.070 0.000 2.168 63 K HA 0.556 4.875 4.320 -0.001 0.000 0.239 63 K C 0.152 176.765 176.600 0.022 0.000 0.999 63 K CA -0.903 55.410 56.287 0.043 0.000 0.900 63 K CB 0.918 33.445 32.500 0.044 0.000 1.111 63 K HN 0.734 nan 8.250 nan 0.000 0.452 64 G N 1.355 110.162 108.800 0.012 0.000 2.255 64 G HA2 0.109 4.068 3.960 -0.001 0.000 0.267 64 G HA3 0.109 4.068 3.960 -0.001 0.000 0.267 64 G C -0.193 174.699 174.900 -0.014 0.000 1.177 64 G CA 0.236 45.334 45.100 -0.003 0.000 1.027 64 G HN 0.511 nan 8.290 nan 0.000 0.437 65 T N -0.004 114.525 114.554 -0.042 0.000 2.952 65 T HA 0.607 4.956 4.350 -0.001 0.000 0.305 65 T C 0.355 174.983 174.700 -0.120 0.000 1.064 65 T CA -0.181 61.873 62.100 -0.077 0.000 1.008 65 T CB 1.875 70.680 68.868 -0.105 0.000 1.078 65 T HN 0.870 nan 8.240 nan 0.000 0.459 66 G N 2.624 111.347 108.800 -0.128 0.000 2.192 66 G HA2 0.395 4.354 3.960 -0.001 0.000 0.258 66 G HA3 0.395 4.354 3.960 -0.001 0.000 0.258 66 G C 0.213 174.989 174.900 -0.207 0.000 1.185 66 G CA -0.701 44.316 45.100 -0.139 0.000 0.976 66 G HN 1.007 nan 8.290 nan 0.000 0.446 67 R N 2.056 122.463 120.500 -0.155 0.000 2.412 67 R HA 0.625 4.965 4.340 -0.001 0.000 0.304 67 R C -0.664 175.569 176.300 -0.113 0.000 1.066 67 R CA -0.781 55.221 56.100 -0.164 0.000 0.923 67 R CB 1.454 31.668 30.300 -0.142 0.000 1.156 67 R HN 0.409 nan 8.270 nan 0.000 0.513 68 A N 3.850 126.604 122.820 -0.111 0.000 2.293 68 A HA 0.424 4.743 4.320 -0.001 0.000 0.312 68 A C 0.015 177.562 177.584 -0.062 0.000 1.309 68 A CA -0.964 51.030 52.037 -0.071 0.000 0.839 68 A CB 0.310 19.276 19.000 -0.057 0.000 1.155 68 A HN 0.923 nan 8.150 nan 0.000 0.501 69 R N 2.234 122.703 120.500 -0.051 0.000 3.264 69 R HA -0.222 4.117 4.340 -0.001 0.000 0.251 69 R C 0.725 176.996 176.300 -0.048 0.000 0.971 69 R CA 0.763 56.839 56.100 -0.040 0.000 0.658 69 R CB -2.595 27.688 30.300 -0.027 0.000 1.095 69 R HN 2.136 nan 8.270 nan 0.000 0.443 70 S N -4.085 111.575 115.700 -0.067 0.000 3.358 70 S HA -0.223 4.247 4.470 -0.001 0.000 0.309 70 S C 0.452 174.995 174.600 -0.095 0.000 1.247 70 S CA 0.946 59.098 58.200 -0.080 0.000 0.961 70 S CB -1.466 61.703 63.200 -0.051 0.000 1.074 70 S HN 1.164 nan 8.310 nan 0.000 0.625 71 G N 0.378 109.116 108.800 -0.103 0.000 2.478 71 G HA2 0.575 4.534 3.960 -0.001 0.000 0.317 71 G HA3 0.575 4.534 3.960 -0.001 0.000 0.317 71 G C -0.399 174.371 174.900 -0.217 0.000 1.259 71 G CA -0.192 44.845 45.100 -0.104 0.000 0.933 71 G HN 0.532 nan 8.290 nan 0.000 0.478 72 S N 1.012 116.455 115.700 -0.429 0.000 2.548 72 S HA 0.607 5.076 4.470 -0.001 0.000 0.277 72 S C 0.323 174.736 174.600 -0.311 0.000 1.315 72 S CA -0.183 57.606 58.200 -0.685 0.000 1.050 72 S CB 0.490 62.514 63.200 -1.959 0.000 0.918 72 S HN 0.795 nan 8.310 nan 0.000 0.497 73 I N -1.696 118.756 120.570 -0.196 0.000 3.093 73 I HA 0.532 4.701 4.170 -0.001 0.000 0.308 73 I C 0.140 176.238 176.117 -0.032 0.000 1.303 73 I CA -1.405 59.865 61.300 -0.051 0.000 0.975 73 I CB 1.677 39.659 38.000 -0.030 0.000 1.286 73 I HN 0.589 nan 8.210 nan 0.000 0.459 74 K N 0.521 120.929 120.400 0.013 0.000 3.495 74 K HA -0.155 4.164 4.320 -0.001 0.000 0.315 74 K C -0.349 176.268 176.600 0.028 0.000 1.301 74 K CA 1.479 57.777 56.287 0.018 0.000 0.985 74 K CB -0.829 31.671 32.500 -0.000 0.000 1.244 74 K HN 0.755 nan 8.250 nan 0.000 0.433 75 S N 1.201 116.923 115.700 0.036 0.000 2.464 75 S HA 0.210 4.679 4.470 -0.001 0.000 0.313 75 S C -1.743 172.929 174.600 0.120 0.000 1.078 75 S CA -1.311 56.926 58.200 0.062 0.000 1.096 75 S CB 1.497 64.720 63.200 0.038 0.000 1.032 75 S HN 0.059 nan 8.310 nan 0.000 0.498 76 P HA -0.190 nan 4.420 nan 0.000 0.222 76 P C 0.342 177.709 177.300 0.111 0.000 1.157 76 P CA 1.410 64.565 63.100 0.091 0.000 0.905 76 P CB -0.037 31.703 31.700 0.067 0.000 0.792 77 I N -2.487 118.160 120.570 0.129 0.000 3.078 77 I HA 0.092 4.262 4.170 -0.001 0.000 0.296 77 I C 0.038 176.299 176.117 0.240 0.000 1.195 77 I CA -0.018 61.361 61.300 0.133 0.000 1.542 77 I CB -0.625 37.441 38.000 0.109 0.000 1.414 77 I HN 0.140 nan 8.210 nan 0.000 0.598 78 W N 3.270 124.574 121.300 0.006 0.000 3.901 78 W HA 0.207 4.866 4.660 -0.001 0.000 0.274 78 W C -0.912 175.610 176.519 0.005 0.000 1.278 78 W CA -1.274 56.074 57.345 0.004 0.000 1.235 78 W CB 1.159 30.621 29.460 0.003 0.000 1.261 78 W HN 0.326 nan 8.180 nan 0.000 0.546 79 R N 3.226 123.769 120.500 0.073 0.000 2.505 79 R HA 0.165 4.504 4.340 -0.001 0.000 0.274 79 R C 0.646 177.113 176.300 0.278 0.000 0.955 79 R CA 1.400 57.585 56.100 0.141 0.000 1.109 79 R CB -0.407 29.929 30.300 0.061 0.000 0.890 79 R HN 1.109 nan 8.270 nan 0.000 0.415 80 S N -0.738 115.055 115.700 0.154 0.000 3.572 80 S HA -0.122 4.347 4.470 -0.001 0.000 0.394 80 S C 0.260 174.939 174.600 0.131 0.000 0.923 80 S CA 0.291 58.566 58.200 0.125 0.000 1.291 80 S CB -2.127 61.141 63.200 0.112 0.000 0.914 80 S HN 1.485 nan 8.310 nan 0.000 0.545 81 G N 0.146 109.020 108.800 0.124 0.000 2.816 81 G HA2 0.819 4.778 3.960 -0.001 0.000 0.288 81 G HA3 0.819 4.778 3.960 -0.001 0.000 0.288 81 G C 0.349 175.296 174.900 0.079 0.000 1.334 81 G CA -0.399 44.767 45.100 0.110 0.000 0.978 81 G HN 1.359 nan 8.290 nan 0.000 0.493 82 G N -1.190 107.650 108.800 0.066 0.000 2.265 82 G HA2 0.376 4.336 3.960 -0.001 0.000 0.240 82 G HA3 0.376 4.336 3.960 -0.001 0.000 0.240 82 G C -0.061 174.878 174.900 0.066 0.000 1.270 82 G CA -0.042 45.092 45.100 0.057 0.000 0.901 82 G HN 0.816 nan 8.290 nan 0.000 0.507 83 V N 3.535 123.490 119.914 0.068 0.000 2.270 83 V HA 0.100 4.220 4.120 -0.001 0.000 0.263 83 V C 1.644 177.801 176.094 0.105 0.000 1.066 83 V CA 0.211 62.562 62.300 0.086 0.000 0.857 83 V CB 0.150 32.022 31.823 0.082 0.000 1.099 83 V HN 1.011 nan 8.190 nan 0.000 0.476 84 T N 3.545 118.161 114.554 0.102 0.000 2.653 84 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 84 T C 0.747 175.564 174.700 0.195 0.000 1.035 84 T CA 1.522 63.685 62.100 0.105 0.000 1.154 84 T CB -0.307 68.596 68.868 0.058 0.000 0.862 84 T HN 0.525 nan 8.240 nan 0.000 0.441 85 F N 2.689 122.649 119.950 0.016 0.000 2.652 85 F HA 0.491 5.017 4.527 -0.001 0.000 0.352 85 F C 1.179 176.989 175.800 0.016 0.000 1.259 85 F CA -1.168 56.840 58.000 0.015 0.000 1.249 85 F CB -0.481 38.527 39.000 0.014 0.000 1.628 85 F HN 0.362 nan 8.300 nan 0.000 0.654 86 A N 3.888 126.802 122.820 0.157 0.000 2.290 86 A HA 0.366 4.686 4.320 -0.001 0.000 0.308 86 A C 0.902 178.453 177.584 -0.056 0.000 1.246 86 A CA 0.272 52.334 52.037 0.043 0.000 0.929 86 A CB -0.714 18.314 19.000 0.047 0.000 1.125 86 A HN 1.634 nan 8.150 nan 0.000 0.522 87 A N -1.631 121.162 122.820 -0.045 0.000 1.726 87 A HA 0.057 4.376 4.320 -0.001 0.000 0.224 87 A C 0.587 178.118 177.584 -0.088 0.000 1.317 87 A CA 1.303 53.296 52.037 -0.073 0.000 0.685 87 A CB -1.544 17.389 19.000 -0.111 0.000 1.175 87 A HN 1.879 nan 8.150 nan 0.000 0.230 88 R N -0.642 119.830 120.500 -0.046 0.000 2.657 88 R HA -0.080 4.260 4.340 -0.001 0.000 0.352 88 R C -2.763 173.536 176.300 -0.002 0.000 1.002 88 R CA 0.243 56.326 56.100 -0.029 0.000 0.700 88 R CB -1.257 29.016 30.300 -0.044 0.000 1.762 88 R HN 0.657 nan 8.270 nan 0.000 0.423 89 P HA 0.035 nan 4.420 nan 0.000 0.249 89 P C -0.389 176.921 177.300 0.018 0.000 1.737 89 P CA 0.755 63.864 63.100 0.014 0.000 1.128 89 P CB 0.744 32.450 31.700 0.011 0.000 1.942 90 Q N 0.652 120.468 119.800 0.028 0.000 2.397 90 Q HA 0.179 4.519 4.340 -0.001 0.000 0.371 90 Q C -1.572 174.464 176.000 0.060 0.000 0.586 90 Q CA -0.662 55.160 55.803 0.033 0.000 1.044 90 Q CB 0.346 29.094 28.738 0.017 0.000 1.024 90 Q HN 0.385 nan 8.270 nan 0.000 0.463 91 D N 0.383 120.826 120.400 0.072 0.000 2.620 91 D HA 0.227 4.866 4.640 -0.001 0.000 0.252 91 D C -0.930 175.470 176.300 0.166 0.000 1.207 91 D CA -0.395 53.709 54.000 0.173 0.000 0.884 91 D CB 0.399 41.321 40.800 0.203 0.000 1.262 91 D HN 0.665 nan 8.370 nan 0.000 0.552 92 H N 0.744 119.819 119.070 0.009 0.000 2.409 92 H HA -0.156 4.400 4.556 -0.001 0.000 0.250 92 H C -0.630 174.703 175.328 0.008 0.000 0.673 92 H CA 0.769 56.821 56.048 0.007 0.000 1.376 92 H CB -0.340 29.427 29.762 0.009 0.000 1.325 92 H HN 0.403 nan 8.280 nan 0.000 0.382 93 S N 2.163 117.855 115.700 -0.014 0.000 3.896 93 S HA 0.348 4.817 4.470 -0.001 0.000 0.187 93 S C -0.425 174.163 174.600 -0.020 0.000 1.007 93 S CA 0.285 58.451 58.200 -0.058 0.000 1.499 93 S CB 0.949 64.126 63.200 -0.039 0.000 0.986 93 S HN 0.821 nan 8.310 nan 0.000 0.827 94 Q N 0.858 120.651 119.800 -0.012 0.000 2.443 94 Q HA 0.328 4.667 4.340 -0.001 0.000 0.258 94 Q C -2.101 173.894 176.000 -0.008 0.000 0.967 94 Q CA -0.329 55.471 55.803 -0.006 0.000 0.951 94 Q CB 1.237 29.969 28.738 -0.009 0.000 1.459 94 Q HN 0.463 nan 8.270 nan 0.000 0.415 95 K N 2.532 122.928 120.400 -0.006 0.000 2.161 95 K HA 0.126 4.445 4.320 -0.001 0.000 0.260 95 K C -0.292 176.302 176.600 -0.010 0.000 1.158 95 K CA 0.347 56.628 56.287 -0.010 0.000 1.172 95 K CB -0.209 32.285 32.500 -0.010 0.000 0.917 95 K HN 0.450 nan 8.250 nan 0.000 0.410 96 V N 2.385 122.293 119.914 -0.010 0.000 4.306 96 V HA 0.532 4.652 4.120 -0.001 0.000 0.303 96 V C -1.196 174.896 176.094 -0.005 0.000 1.454 96 V CA -0.647 61.648 62.300 -0.007 0.000 0.910 96 V CB 2.318 34.136 31.823 -0.009 0.000 1.241 96 V HN 0.864 nan 8.190 nan 0.000 0.466 97 N N -1.029 117.771 118.700 0.166 0.000 4.016 97 N HA 0.184 4.923 4.740 -0.001 0.000 0.227 97 N C -0.265 175.348 175.510 0.171 0.000 1.337 97 N CA -0.255 52.869 53.050 0.123 0.000 0.817 97 N CB 1.155 39.681 38.487 0.065 0.000 1.469 97 N HN 0.514 nan 8.380 nan 0.000 0.448 98 K N 0.563 121.032 120.400 0.115 0.000 2.228 98 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 98 K C 0.640 177.288 176.600 0.080 0.000 1.045 98 K CA 1.914 58.264 56.287 0.105 0.000 0.931 98 K CB 0.068 32.607 32.500 0.064 0.000 0.727 98 K HN 0.236 nan 8.250 nan 0.000 0.458 99 K N -1.711 118.726 120.400 0.062 0.000 2.511 99 K HA 0.250 4.569 4.320 -0.001 0.000 0.209 99 K C 1.492 178.108 176.600 0.027 0.000 1.301 99 K CA 0.177 56.483 56.287 0.033 0.000 0.967 99 K CB 0.443 32.956 32.500 0.021 0.000 1.109 99 K HN -0.047 nan 8.250 nan 0.000 0.561 100 M N -0.517 119.112 119.600 0.049 0.000 2.287 100 M HA 0.023 4.502 4.480 -0.001 0.000 0.266 100 M C 1.756 178.098 176.300 0.070 0.000 1.079 100 M CA 1.321 56.645 55.300 0.041 0.000 1.146 100 M CB -0.153 32.468 32.600 0.036 0.000 1.374 100 M HN 0.139 nan 8.290 nan 0.000 0.435 101 Y N 1.462 121.758 120.300 -0.006 0.000 2.114 101 Y HA -0.071 4.478 4.550 -0.001 0.000 0.284 101 Y C 2.315 178.225 175.900 0.015 0.000 1.119 101 Y CA 1.538 59.637 58.100 -0.001 0.000 1.108 101 Y CB -0.471 38.004 38.460 0.024 0.000 0.995 101 Y HN -0.022 nan 8.280 nan 0.000 0.491 102 R N 0.031 120.299 120.500 -0.387 0.000 2.061 102 R HA -0.070 4.269 4.340 -0.001 0.000 0.230 102 R C 2.636 178.818 176.300 -0.198 0.000 1.140 102 R CA 1.247 57.083 56.100 -0.440 0.000 0.940 102 R CB -1.261 28.925 30.300 -0.191 0.000 0.839 102 R HN 0.549 nan 8.270 nan 0.000 0.429 103 G N 1.070 109.822 108.800 -0.080 0.000 2.503 103 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.221 103 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.221 103 G C 1.543 176.431 174.900 -0.019 0.000 1.131 103 G CA 1.143 46.229 45.100 -0.024 0.000 0.756 103 G HN 0.455 nan 8.290 nan 0.000 0.572 104 A N 0.343 123.134 122.820 -0.048 0.000 1.929 104 A HA 0.179 4.498 4.320 -0.001 0.000 0.216 104 A C 2.258 179.814 177.584 -0.047 0.000 1.176 104 A CA 1.239 53.260 52.037 -0.028 0.000 0.628 104 A CB -0.358 18.627 19.000 -0.025 0.000 0.816 104 A HN 0.365 nan 8.150 nan 0.000 0.444 105 L N -1.015 120.124 121.223 -0.140 0.000 2.261 105 L HA -0.156 4.184 4.340 -0.001 0.000 0.216 105 L C 1.693 178.485 176.870 -0.129 0.000 1.114 105 L CA 2.174 56.913 54.840 -0.169 0.000 0.777 105 L CB -0.609 41.265 42.059 -0.308 0.000 0.910 105 L HN 0.258 nan 8.230 nan 0.000 0.440 106 K N -0.246 120.131 120.400 -0.038 0.000 2.141 106 K HA 0.023 4.342 4.320 -0.001 0.000 0.202 106 K C 2.245 178.970 176.600 0.208 0.000 1.045 106 K CA 1.262 57.611 56.287 0.103 0.000 0.971 106 K CB -0.554 32.091 32.500 0.242 0.000 0.795 106 K HN 0.412 nan 8.250 nan 0.000 0.459 107 S N 1.694 117.499 115.700 0.175 0.000 2.383 107 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 107 S C 1.926 176.701 174.600 0.292 0.000 1.030 107 S CA 1.113 59.460 58.200 0.245 0.000 1.002 107 S CB -0.492 62.795 63.200 0.145 0.000 0.829 107 S HN 0.218 nan 8.310 nan 0.000 0.467 108 I N 1.510 122.167 120.570 0.145 0.000 2.179 108 I HA -0.078 4.091 4.170 -0.001 0.000 0.242 108 I C 1.969 178.072 176.117 -0.023 0.000 1.088 108 I CA 1.340 62.697 61.300 0.096 0.000 1.357 108 I CB -1.060 36.950 38.000 0.015 0.000 1.051 108 I HN 0.267 nan 8.210 nan 0.000 0.409 109 L N 0.673 121.783 121.223 -0.187 0.000 2.263 109 L HA -0.177 4.162 4.340 -0.001 0.000 0.216 109 L C 2.769 179.575 176.870 -0.107 0.000 1.111 109 L CA 1.752 56.341 54.840 -0.418 0.000 0.773 109 L CB -1.316 39.947 42.059 -1.327 0.000 0.906 109 L HN 0.253 nan 8.230 nan 0.000 0.439 110 S N -1.377 114.422 115.700 0.165 0.000 2.478 110 S HA -0.101 4.368 4.470 -0.001 0.000 0.222 110 S C 1.927 176.506 174.600 -0.035 0.000 1.008 110 S CA 0.402 58.749 58.200 0.246 0.000 0.928 110 S CB -0.066 63.342 63.200 0.347 0.000 0.781 110 S HN 0.543 nan 8.310 nan 0.000 0.518 111 E N 0.198 120.299 120.200 -0.164 0.000 2.265 111 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 111 E C 1.425 177.835 176.600 -0.316 0.000 0.996 111 E CA 0.790 56.854 56.400 -0.560 0.000 0.832 111 E CB -0.039 29.410 29.700 -0.418 0.000 0.756 111 E HN 0.415 nan 8.360 nan 0.000 0.491 112 L N 0.198 121.327 121.223 -0.156 0.000 2.109 112 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 112 L C 2.341 179.162 176.870 -0.083 0.000 1.086 112 L CA 1.049 55.828 54.840 -0.102 0.000 0.760 112 L CB -0.666 41.353 42.059 -0.067 0.000 0.910 112 L HN 0.183 nan 8.230 nan 0.000 0.437 113 V N -2.272 117.605 119.914 -0.062 0.000 3.623 113 V HA 0.069 4.188 4.120 -0.001 0.000 0.274 113 V C 1.063 177.115 176.094 -0.071 0.000 1.244 113 V CA -0.156 62.121 62.300 -0.039 0.000 1.182 113 V CB -1.061 30.765 31.823 0.004 0.000 0.925 113 V HN 0.212 nan 8.190 nan 0.000 0.462 114 R N 0.129 120.553 120.500 -0.126 0.000 2.457 114 R HA 0.448 4.787 4.340 -0.001 0.000 0.284 114 R C 1.131 177.380 176.300 -0.086 0.000 1.024 114 R CA -0.226 55.794 56.100 -0.134 0.000 1.025 114 R CB 1.252 31.403 30.300 -0.248 0.000 1.063 114 R HN 0.284 nan 8.270 nan 0.000 0.493 115 Q N 1.104 120.870 119.800 -0.058 0.000 1.948 115 Q HA -0.087 4.253 4.340 -0.001 0.000 0.205 115 Q C -0.080 175.898 176.000 -0.036 0.000 0.992 115 Q CA 2.037 57.818 55.803 -0.037 0.000 0.849 115 Q CB -0.008 28.716 28.738 -0.023 0.000 0.918 115 Q HN 0.639 nan 8.270 nan 0.000 0.421 116 D N 1.466 121.847 120.400 -0.032 0.000 2.745 116 D HA 0.035 4.675 4.640 -0.001 0.000 0.229 116 D C 0.252 176.532 176.300 -0.033 0.000 1.088 116 D CA 0.255 54.243 54.000 -0.021 0.000 1.054 116 D CB 0.253 41.050 40.800 -0.005 0.000 1.132 116 D HN 0.075 nan 8.370 nan 0.000 0.464 117 R N -0.450 120.025 120.500 -0.041 0.000 3.589 117 R HA 0.445 4.784 4.340 -0.001 0.000 0.210 117 R C 0.759 177.038 176.300 -0.034 0.000 1.086 117 R CA -0.603 55.467 56.100 -0.050 0.000 0.806 117 R CB -0.336 29.906 30.300 -0.096 0.000 1.400 117 R HN 0.103 nan 8.270 nan 0.000 0.412 118 L N -0.546 120.653 121.223 -0.040 0.000 2.859 118 L HA 0.668 5.007 4.340 -0.001 0.000 0.181 118 L C 0.041 176.893 176.870 -0.030 0.000 1.196 118 L CA -0.494 54.328 54.840 -0.029 0.000 1.062 118 L CB 0.015 42.055 42.059 -0.031 0.000 1.961 118 L HN 0.394 nan 8.230 nan 0.000 0.507 119 I N -1.131 119.423 120.570 -0.028 0.000 2.785 119 I HA 0.415 4.584 4.170 -0.001 0.000 0.293 119 I C -1.006 175.094 176.117 -0.028 0.000 1.446 119 I CA -0.309 60.975 61.300 -0.027 0.000 1.028 119 I CB 2.141 40.127 38.000 -0.023 0.000 1.349 119 I HN 0.343 nan 8.210 nan 0.000 0.438 120 V N 6.569 126.467 119.914 -0.026 0.000 2.583 120 V HA 0.510 4.629 4.120 -0.001 0.000 0.287 120 V C -0.160 175.917 176.094 -0.028 0.000 1.051 120 V CA -0.440 61.844 62.300 -0.026 0.000 1.010 120 V CB 1.186 32.997 31.823 -0.018 0.000 0.988 120 V HN 0.487 nan 8.190 nan 0.000 0.478 121 V N 3.010 122.904 119.914 -0.035 0.000 2.628 121 V HA 0.408 4.527 4.120 -0.001 0.000 0.306 121 V C 0.136 176.218 176.094 -0.020 0.000 1.045 121 V CA -0.834 61.444 62.300 -0.037 0.000 0.905 121 V CB 1.888 33.675 31.823 -0.061 0.000 0.997 121 V HN 0.955 nan 8.190 nan 0.000 0.436 122 E N 2.771 122.971 120.200 0.001 0.000 2.442 122 E HA -0.015 4.335 4.350 -0.001 0.000 0.260 122 E C 1.322 177.981 176.600 0.099 0.000 1.148 122 E CA 0.462 56.899 56.400 0.062 0.000 0.976 122 E CB 0.532 30.268 29.700 0.061 0.000 0.967 122 E HN 0.696 nan 8.360 nan 0.000 0.454 123 K N 1.423 121.920 120.400 0.163 0.000 2.147 123 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 123 K C 1.631 178.271 176.600 0.066 0.000 1.049 123 K CA 1.363 57.693 56.287 0.071 0.000 0.936 123 K CB -0.390 32.119 32.500 0.016 0.000 0.722 123 K HN 0.373 nan 8.250 nan 0.000 0.446 124 F N 3.155 123.077 119.950 -0.046 0.000 2.411 124 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 124 F C 2.607 178.375 175.800 -0.053 0.000 1.077 124 F CA 1.264 59.244 58.000 -0.032 0.000 1.439 124 F CB -0.670 38.317 39.000 -0.021 0.000 1.085 124 F HN 0.246 nan 8.300 nan 0.000 0.564 125 S N 0.139 115.872 115.700 0.055 0.000 2.368 125 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 125 S C 2.194 176.612 174.600 -0.303 0.000 1.030 125 S CA 1.342 59.461 58.200 -0.135 0.000 0.999 125 S CB -1.454 61.603 63.200 -0.238 0.000 0.844 125 S HN 0.329 nan 8.310 nan 0.000 0.459 126 V N 0.592 120.360 119.914 -0.244 0.000 2.720 126 V HA -0.111 4.008 4.120 -0.001 0.000 0.256 126 V C 2.385 178.628 176.094 0.248 0.000 1.082 126 V CA 2.038 64.284 62.300 -0.090 0.000 1.101 126 V CB -1.164 30.651 31.823 -0.013 0.000 0.693 126 V HN 0.619 nan 8.190 nan 0.000 0.479 127 E N 1.845 122.124 120.200 0.132 0.000 2.047 127 E HA 0.009 4.358 4.350 -0.001 0.000 0.191 127 E C 1.425 178.155 176.600 0.216 0.000 0.987 127 E CA 0.744 57.225 56.400 0.134 0.000 0.799 127 E CB -0.375 29.360 29.700 0.057 0.000 0.752 127 E HN 0.745 nan 8.360 nan 0.000 0.449 128 A N 2.227 125.206 122.820 0.266 0.000 2.522 128 A HA -0.061 4.258 4.320 -0.001 0.000 0.275 128 A C -1.864 175.850 177.584 0.217 0.000 1.058 128 A CA -0.497 51.701 52.037 0.268 0.000 0.880 128 A CB -0.202 19.000 19.000 0.337 0.000 0.946 128 A HN 0.265 nan 8.150 nan 0.000 0.526 129 P HA -0.066 nan 4.420 nan 0.000 0.215 129 P C 0.477 177.742 177.300 -0.058 0.000 1.157 129 P CA 0.892 63.985 63.100 -0.011 0.000 0.856 129 P CB 0.159 31.860 31.700 0.002 0.000 0.786 130 K N -0.603 119.792 120.400 -0.008 0.000 2.149 130 K HA 0.155 4.474 4.320 -0.001 0.000 0.245 130 K C 1.250 177.840 176.600 -0.018 0.000 1.024 130 K CA 0.566 56.843 56.287 -0.017 0.000 0.899 130 K CB -0.380 32.125 32.500 0.008 0.000 1.038 130 K HN -0.049 nan 8.250 nan 0.000 0.496 131 T N 0.792 115.333 114.554 -0.021 0.000 3.034 131 T HA 0.042 4.392 4.350 -0.001 0.000 0.248 131 T C 1.533 176.243 174.700 0.017 0.000 1.040 131 T CA 0.442 62.537 62.100 -0.009 0.000 1.107 131 T CB 0.189 69.039 68.868 -0.030 0.000 0.932 131 T HN 0.410 nan 8.240 nan 0.000 0.474 132 K N 1.167 121.571 120.400 0.008 0.000 2.103 132 K HA -0.024 4.296 4.320 -0.001 0.000 0.207 132 K C 1.825 178.437 176.600 0.020 0.000 1.048 132 K CA 0.982 57.273 56.287 0.007 0.000 0.930 132 K CB -0.332 32.170 32.500 0.003 0.000 0.716 132 K HN 0.145 nan 8.250 nan 0.000 0.444 133 L N 0.900 122.145 121.223 0.036 0.000 2.127 133 L HA -0.198 4.142 4.340 -0.001 0.000 0.211 133 L C 2.114 179.019 176.870 0.058 0.000 1.089 133 L CA 1.381 56.251 54.840 0.048 0.000 0.757 133 L CB -0.590 41.510 42.059 0.068 0.000 0.899 133 L HN 0.167 nan 8.230 nan 0.000 0.434 134 L N -0.777 120.496 121.223 0.083 0.000 2.005 134 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 134 L C 2.715 179.608 176.870 0.039 0.000 1.072 134 L CA 1.966 56.861 54.840 0.092 0.000 0.744 134 L CB -1.780 40.373 42.059 0.156 0.000 0.895 134 L HN 0.300 nan 8.230 nan 0.000 0.433 135 A N -0.538 122.292 122.820 0.017 0.000 1.986 135 A HA -0.299 4.020 4.320 -0.001 0.000 0.220 135 A C 2.247 179.824 177.584 -0.011 0.000 1.171 135 A CA 2.109 54.136 52.037 -0.017 0.000 0.640 135 A CB -0.472 18.504 19.000 -0.039 0.000 0.811 135 A HN 0.484 nan 8.150 nan 0.000 0.451 136 Q N 0.047 119.848 119.800 0.001 0.000 2.020 136 Q HA -0.088 4.251 4.340 -0.001 0.000 0.198 136 Q C 2.027 178.028 176.000 0.001 0.000 0.974 136 Q CA 2.178 57.981 55.803 0.001 0.000 0.829 136 Q CB -0.344 28.398 28.738 0.006 0.000 0.894 136 Q HN 0.618 nan 8.270 nan 0.000 0.433 137 K N -0.460 119.945 120.400 0.008 0.000 2.360 137 K HA -0.085 4.235 4.320 -0.001 0.000 0.201 137 K C 1.512 178.110 176.600 -0.003 0.000 1.046 137 K CA 0.921 57.210 56.287 0.003 0.000 0.945 137 K CB -0.016 32.489 32.500 0.008 0.000 0.750 137 K HN 0.310 nan 8.250 nan 0.000 0.464 138 L N 0.008 121.231 121.223 -0.001 0.000 2.416 138 L HA -0.008 4.331 4.340 -0.001 0.000 0.216 138 L C 2.466 179.332 176.870 -0.007 0.000 1.098 138 L CA 0.213 55.051 54.840 -0.004 0.000 0.840 138 L CB -0.199 41.858 42.059 -0.004 0.000 0.981 138 L HN 0.036 nan 8.230 nan 0.000 0.462 139 K N 1.438 121.832 120.400 -0.009 0.000 2.005 139 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 139 K C 1.553 178.149 176.600 -0.007 0.000 1.044 139 K CA 2.159 58.441 56.287 -0.009 0.000 0.942 139 K CB -0.202 32.291 32.500 -0.010 0.000 0.727 139 K HN 0.392 nan 8.250 nan 0.000 0.439 140 D N 0.391 120.787 120.400 -0.007 0.000 2.221 140 D HA -0.205 4.435 4.640 -0.001 0.000 0.204 140 D C 1.971 178.265 176.300 -0.009 0.000 0.982 140 D CA 1.047 55.042 54.000 -0.008 0.000 0.857 140 D CB -0.513 40.282 40.800 -0.009 0.000 0.934 140 D HN 0.234 nan 8.370 nan 0.000 0.475 141 M N -0.196 119.398 119.600 -0.009 0.000 2.549 141 M HA 0.037 4.517 4.480 -0.001 0.000 0.260 141 M C 1.001 177.296 176.300 -0.008 0.000 1.076 141 M CA 1.198 56.491 55.300 -0.011 0.000 1.090 141 M CB -0.106 32.488 32.600 -0.011 0.000 1.418 141 M HN 0.222 nan 8.290 nan 0.000 0.486 142 A N -0.329 122.487 122.820 -0.005 0.000 2.979 142 A HA -0.159 4.160 4.320 -0.001 0.000 0.260 142 A C 0.415 178.000 177.584 0.001 0.000 1.282 142 A CA 0.978 53.014 52.037 -0.002 0.000 0.971 142 A CB -2.045 16.954 19.000 -0.003 0.000 1.124 142 A HN 0.485 nan 8.150 nan 0.000 0.826 143 L N 0.179 121.402 121.223 -0.000 0.000 3.209 143 L HA 0.179 4.519 4.340 -0.001 0.000 0.279 143 L C 1.703 178.576 176.870 0.006 0.000 1.301 143 L CA 1.036 55.879 54.840 0.004 0.000 1.004 143 L CB -0.522 41.538 42.059 0.002 0.000 1.402 143 L HN 0.801 nan 8.230 nan 0.000 0.577 144 E N -1.184 119.018 120.200 0.003 0.000 2.333 144 E HA -0.254 4.095 4.350 -0.001 0.000 0.198 144 E C 0.882 177.487 176.600 0.010 0.000 1.007 144 E CA 1.213 57.612 56.400 -0.003 0.000 0.845 144 E CB 0.120 29.814 29.700 -0.009 0.000 0.766 144 E HN 0.262 nan 8.360 nan 0.000 0.507 145 D N 0.219 120.632 120.400 0.021 0.000 2.363 145 D HA -0.031 4.608 4.640 -0.001 0.000 0.226 145 D C 1.350 177.677 176.300 0.044 0.000 1.020 145 D CA 0.175 54.197 54.000 0.037 0.000 0.892 145 D CB 0.412 41.234 40.800 0.036 0.000 0.900 145 D HN 0.081 nan 8.370 nan 0.000 0.531 146 V N 0.245 120.180 119.914 0.034 0.000 3.041 146 V HA -0.084 4.035 4.120 -0.001 0.000 0.260 146 V C 2.274 178.399 176.094 0.051 0.000 1.105 146 V CA 0.710 63.033 62.300 0.038 0.000 1.125 146 V CB -0.263 31.574 31.823 0.024 0.000 0.730 146 V HN 0.366 nan 8.190 nan 0.000 0.479 147 L N -0.492 120.762 121.223 0.051 0.000 2.191 147 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 147 L C 2.220 179.156 176.870 0.111 0.000 1.103 147 L CA 1.021 55.907 54.840 0.077 0.000 0.769 147 L CB -0.427 41.660 42.059 0.047 0.000 0.908 147 L HN 0.263 nan 8.230 nan 0.000 0.438 148 I N -0.521 120.107 120.570 0.096 0.000 2.916 148 I HA -0.180 3.989 4.170 -0.001 0.000 0.267 148 I C 1.898 178.062 176.117 0.078 0.000 1.263 148 I CA 1.270 62.620 61.300 0.083 0.000 1.471 148 I CB -0.561 37.484 38.000 0.075 0.000 1.089 148 I HN 0.194 nan 8.210 nan 0.000 0.468 149 I N -1.072 119.547 120.570 0.081 0.000 4.056 149 I HA 0.102 4.272 4.170 -0.001 0.000 0.232 149 I C 1.217 177.382 176.117 0.080 0.000 1.031 149 I CA 0.870 62.224 61.300 0.090 0.000 1.571 149 I CB -0.222 37.822 38.000 0.073 0.000 1.470 149 I HN 0.142 nan 8.210 nan 0.000 0.463 150 T N -2.382 112.211 114.554 0.066 0.000 2.687 150 T HA 0.565 4.914 4.350 -0.001 0.000 0.267 150 T C -1.687 173.046 174.700 0.054 0.000 2.031 150 T CA -0.072 62.066 62.100 0.062 0.000 0.933 150 T CB 0.297 69.202 68.868 0.061 0.000 2.211 150 T HN 0.671 nan 8.240 nan 0.000 0.397 151 G N 0.255 109.086 108.800 0.053 0.000 2.616 151 G HA2 0.623 4.583 3.960 -0.001 0.000 0.294 151 G HA3 0.623 4.583 3.960 -0.001 0.000 0.294 151 G C -1.862 173.066 174.900 0.047 0.000 1.489 151 G CA -0.395 44.734 45.100 0.048 0.000 0.836 151 G HN 0.735 nan 8.290 nan 0.000 0.527 152 E N -1.122 119.094 120.200 0.027 0.000 2.391 152 E HA 0.785 5.134 4.350 -0.001 0.000 0.256 152 E C -0.415 176.180 176.600 -0.009 0.000 0.975 152 E CA -0.718 55.695 56.400 0.021 0.000 0.881 152 E CB 2.582 32.286 29.700 0.006 0.000 1.728 152 E HN 0.833 nan 8.360 nan 0.000 0.446 153 L N -2.487 118.727 121.223 -0.015 0.000 2.733 153 L HA 0.569 4.908 4.340 -0.001 0.000 0.296 153 L C -1.202 175.653 176.870 -0.025 0.000 0.801 153 L CA -0.713 54.097 54.840 -0.049 0.000 1.111 153 L CB 0.698 42.711 42.059 -0.077 0.000 1.668 153 L HN 0.591 nan 8.230 nan 0.000 0.339 154 D N -1.571 118.814 120.400 -0.025 0.000 3.093 154 D HA 0.269 4.908 4.640 -0.001 0.000 0.200 154 D C 0.474 176.778 176.300 0.007 0.000 1.344 154 D CA 0.713 54.706 54.000 -0.011 0.000 1.133 154 D CB 0.395 41.183 40.800 -0.019 0.000 1.188 154 D HN 0.918 nan 8.370 nan 0.000 0.583 155 E N -0.081 120.121 120.200 0.003 0.000 3.685 155 E HA -0.376 3.974 4.350 -0.001 0.000 0.470 155 E C -0.327 176.289 176.600 0.026 0.000 1.664 155 E CA 1.488 57.895 56.400 0.012 0.000 1.458 155 E CB -1.216 28.490 29.700 0.010 0.000 1.248 155 E HN 0.364 nan 8.360 nan 0.000 0.367 156 N N 0.671 119.395 118.700 0.041 0.000 2.447 156 N HA 0.356 5.095 4.740 -0.001 0.000 0.271 156 N C -0.770 174.788 175.510 0.079 0.000 1.226 156 N CA -0.174 52.905 53.050 0.048 0.000 0.980 156 N CB 0.455 38.968 38.487 0.043 0.000 1.206 156 N HN 0.496 nan 8.380 nan 0.000 0.558 157 L N -0.910 120.354 121.223 0.068 0.000 2.500 157 L HA 0.328 4.667 4.340 -0.001 0.000 0.272 157 L C -0.415 176.533 176.870 0.129 0.000 1.149 157 L CA -0.305 54.586 54.840 0.086 0.000 0.897 157 L CB -0.350 41.737 42.059 0.047 0.000 1.178 157 L HN 0.352 nan 8.230 nan 0.000 0.473 158 F N 4.795 124.746 119.950 0.003 0.000 2.512 158 F HA 0.112 4.638 4.527 -0.001 0.000 0.350 158 F C 0.828 176.631 175.800 0.005 0.000 1.212 158 F CA -0.391 57.611 58.000 0.003 0.000 1.099 158 F CB 0.778 39.781 39.000 0.006 0.000 1.238 158 F HN 0.661 nan 8.300 nan 0.000 0.600 159 L N 6.417 127.447 121.223 -0.321 0.000 2.027 159 L HA -0.017 4.323 4.340 -0.001 0.000 0.206 159 L C 2.284 178.883 176.870 -0.451 0.000 1.074 159 L CA 2.169 56.835 54.840 -0.290 0.000 0.745 159 L CB -1.087 40.847 42.059 -0.207 0.000 0.898 159 L HN 0.594 nan 8.230 nan 0.000 0.433 160 A N -0.981 121.338 122.820 -0.835 0.000 2.298 160 A HA 0.011 4.331 4.320 -0.001 0.000 0.215 160 A C 1.893 179.232 177.584 -0.409 0.000 1.193 160 A CA 1.655 53.269 52.037 -0.705 0.000 0.697 160 A CB -0.998 17.484 19.000 -0.864 0.000 0.774 160 A HN 0.664 nan 8.150 nan 0.000 0.492 161 A N -1.687 120.968 122.820 -0.276 0.000 2.600 161 A HA 0.297 4.616 4.320 -0.001 0.000 0.252 161 A C 1.510 179.120 177.584 0.043 0.000 1.200 161 A CA 0.045 52.117 52.037 0.060 0.000 0.981 161 A CB 0.135 19.363 19.000 0.380 0.000 1.207 161 A HN 0.389 nan 8.150 nan 0.000 0.577 162 R N 0.603 121.093 120.500 -0.017 0.000 2.341 162 R HA -0.048 4.292 4.340 -0.001 0.000 0.213 162 R C 1.597 177.905 176.300 0.013 0.000 1.082 162 R CA 1.099 57.203 56.100 0.005 0.000 1.017 162 R CB -0.055 30.233 30.300 -0.021 0.000 0.860 162 R HN 0.548 nan 8.270 nan 0.000 0.473 163 N N 0.556 119.262 118.700 0.010 0.000 2.454 163 N HA 0.028 4.768 4.740 -0.001 0.000 0.177 163 N C 0.306 175.854 175.510 0.063 0.000 1.049 163 N CA 0.002 53.068 53.050 0.026 0.000 0.887 163 N CB 0.419 38.911 38.487 0.008 0.000 1.095 163 N HN 0.026 nan 8.380 nan 0.000 0.446 164 L N 2.292 123.546 121.223 0.052 0.000 2.554 164 L HA -0.088 4.252 4.340 -0.001 0.000 0.293 164 L C 0.428 177.382 176.870 0.139 0.000 1.252 164 L CA 0.280 55.151 54.840 0.051 0.000 0.862 164 L CB -0.080 42.001 42.059 0.036 0.000 1.113 164 L HN 0.270 nan 8.230 nan 0.000 0.510 165 H N 5.037 124.117 119.070 0.017 0.000 3.192 165 H HA -0.043 4.512 4.556 -0.001 0.000 0.295 165 H C -0.151 175.186 175.328 0.014 0.000 0.943 165 H CA -0.567 55.487 56.048 0.011 0.000 1.416 165 H CB 0.179 29.946 29.762 0.008 0.000 1.434 165 H HN 0.328 nan 8.280 nan 0.000 0.565 166 K N 1.343 121.811 120.400 0.114 0.000 5.728 166 K HA -0.150 4.169 4.320 -0.001 0.000 0.427 166 K C -1.349 175.295 176.600 0.072 0.000 1.056 166 K CA 0.210 56.536 56.287 0.065 0.000 1.274 166 K CB -1.784 30.747 32.500 0.053 0.000 1.831 166 K HN 0.325 nan 8.250 nan 0.000 0.384 167 V N 2.507 122.459 119.914 0.064 0.000 2.568 167 V HA 0.122 4.242 4.120 -0.001 0.000 0.276 167 V C -0.092 176.035 176.094 0.056 0.000 1.002 167 V CA -0.760 61.580 62.300 0.067 0.000 0.879 167 V CB 1.758 33.628 31.823 0.078 0.000 1.040 167 V HN 0.539 nan 8.190 nan 0.000 0.457 168 D N 4.038 124.471 120.400 0.054 0.000 2.557 168 D HA 0.118 4.758 4.640 -0.001 0.000 0.236 168 D C 0.265 176.596 176.300 0.053 0.000 1.154 168 D CA -0.019 54.010 54.000 0.048 0.000 0.985 168 D CB 1.601 42.429 40.800 0.047 0.000 1.010 168 D HN 0.363 nan 8.370 nan 0.000 0.516 169 V N 3.195 123.145 119.914 0.059 0.000 2.790 169 V HA -0.026 4.093 4.120 -0.001 0.000 0.304 169 V C -0.006 176.121 176.094 0.056 0.000 1.142 169 V CA 0.925 63.268 62.300 0.071 0.000 1.282 169 V CB 0.469 32.337 31.823 0.076 0.000 0.877 169 V HN 0.629 nan 8.190 nan 0.000 0.504 170 R N 4.178 124.711 120.500 0.057 0.000 2.690 170 R HA 0.454 4.794 4.340 -0.001 0.000 0.269 170 R C -1.739 174.584 176.300 0.038 0.000 1.037 170 R CA -0.534 55.591 56.100 0.043 0.000 0.877 170 R CB 1.532 31.855 30.300 0.039 0.000 1.255 170 R HN 0.766 nan 8.270 nan 0.000 0.467 171 D N 1.651 122.069 120.400 0.030 0.000 2.181 171 D HA 0.329 4.968 4.640 -0.001 0.000 0.248 171 D C 0.371 176.678 176.300 0.012 0.000 1.020 171 D CA 0.026 54.039 54.000 0.022 0.000 0.891 171 D CB 1.970 42.783 40.800 0.022 0.000 1.187 171 D HN 0.660 nan 8.370 nan 0.000 0.443 172 A N 1.363 124.184 122.820 0.003 0.000 2.186 172 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 172 A C 1.114 178.696 177.584 -0.005 0.000 1.159 172 A CA 1.004 53.035 52.037 -0.008 0.000 0.680 172 A CB -0.633 18.358 19.000 -0.014 0.000 0.787 172 A HN 0.525 nan 8.150 nan 0.000 0.467 173 T N -3.635 110.921 114.554 0.004 0.000 2.910 173 T HA 0.525 4.875 4.350 -0.001 0.000 0.323 173 T C 0.689 175.398 174.700 0.013 0.000 1.091 173 T CA 0.224 62.328 62.100 0.007 0.000 0.960 173 T CB 0.454 69.327 68.868 0.008 0.000 1.024 173 T HN 1.525 nan 8.240 nan 0.000 0.509 174 G N 3.035 111.845 108.800 0.017 0.000 2.154 174 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.186 174 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.186 174 G C -0.044 174.879 174.900 0.037 0.000 1.000 174 G CA -0.376 44.741 45.100 0.029 0.000 0.664 174 G HN 1.036 nan 8.290 nan 0.000 0.513 175 I N 1.454 122.040 120.570 0.026 0.000 2.453 175 I HA 0.353 4.523 4.170 -0.001 0.000 0.300 175 I C 0.177 176.326 176.117 0.053 0.000 1.159 175 I CA -1.475 59.844 61.300 0.031 0.000 1.379 175 I CB -0.409 37.594 38.000 0.006 0.000 1.460 175 I HN 0.002 nan 8.210 nan 0.000 0.601 176 D N 7.695 128.158 120.400 0.105 0.000 2.361 176 D HA 0.054 4.694 4.640 -0.001 0.000 0.239 176 D C -1.411 174.983 176.300 0.156 0.000 1.200 176 D CA -1.194 52.922 54.000 0.193 0.000 0.915 176 D CB 0.341 41.315 40.800 0.290 0.000 1.170 176 D HN 0.223 nan 8.370 nan 0.000 0.444 177 P HA -0.195 nan 4.420 nan 0.000 0.219 177 P C 1.571 178.924 177.300 0.088 0.000 1.145 177 P CA 0.609 63.756 63.100 0.079 0.000 0.813 177 P CB 0.194 31.937 31.700 0.072 0.000 0.771 178 V N -0.200 119.814 119.914 0.167 0.000 2.250 178 V HA -0.360 3.760 4.120 -0.001 0.000 0.240 178 V C 2.316 178.467 176.094 0.096 0.000 1.025 178 V CA 2.893 65.290 62.300 0.162 0.000 0.999 178 V CB -1.473 30.497 31.823 0.245 0.000 0.646 178 V HN 0.168 nan 8.190 nan 0.000 0.470 179 S N -0.651 115.101 115.700 0.086 0.000 2.420 179 S HA -0.159 4.311 4.470 -0.001 0.000 0.237 179 S C 1.959 176.581 174.600 0.036 0.000 1.023 179 S CA 1.756 59.991 58.200 0.058 0.000 0.991 179 S CB -0.583 62.646 63.200 0.049 0.000 0.792 179 S HN 0.510 nan 8.310 nan 0.000 0.488 180 L N 1.057 122.296 121.223 0.027 0.000 2.103 180 L HA -0.052 4.288 4.340 -0.001 0.000 0.215 180 L C 0.974 177.844 176.870 -0.001 0.000 1.080 180 L CA 1.775 56.614 54.840 -0.002 0.000 0.764 180 L CB -1.087 40.962 42.059 -0.016 0.000 0.890 180 L HN 0.625 nan 8.230 nan 0.000 0.435 181 I N -4.006 116.572 120.570 0.014 0.000 2.594 181 I HA 0.349 4.519 4.170 -0.001 0.000 0.272 181 I C -0.155 175.980 176.117 0.030 0.000 1.225 181 I CA -0.798 60.509 61.300 0.012 0.000 1.084 181 I CB 0.652 38.648 38.000 -0.005 0.000 1.324 181 I HN -0.163 nan 8.210 nan 0.000 0.481 182 A N 5.091 127.947 122.820 0.061 0.000 2.505 182 A HA 0.428 4.748 4.320 -0.001 0.000 0.271 182 A C 0.183 177.877 177.584 0.183 0.000 1.112 182 A CA 0.312 52.411 52.037 0.103 0.000 0.781 182 A CB -0.485 18.572 19.000 0.095 0.000 1.059 182 A HN 1.175 nan 8.150 nan 0.000 0.508 183 F N 2.729 122.652 119.950 -0.044 0.000 2.905 183 F HA -0.280 4.247 4.527 -0.001 0.000 0.291 183 F C 0.597 176.328 175.800 -0.115 0.000 1.002 183 F CA 1.517 59.474 58.000 -0.072 0.000 0.978 183 F CB -1.766 37.213 39.000 -0.035 0.000 1.036 183 F HN 1.170 nan 8.300 nan 0.000 0.820 184 D N -0.072 120.161 120.400 -0.279 0.000 2.737 184 D HA -0.236 4.404 4.640 -0.001 0.000 0.233 184 D C -0.502 175.726 176.300 -0.121 0.000 1.155 184 D CA 1.481 55.288 54.000 -0.321 0.000 0.667 184 D CB -0.669 39.639 40.800 -0.819 0.000 1.060 184 D HN 0.452 nan 8.370 nan 0.000 0.427 185 K N -1.204 119.179 120.400 -0.029 0.000 2.568 185 K HA 0.837 5.156 4.320 -0.001 0.000 0.273 185 K C -0.806 175.809 176.600 0.024 0.000 0.951 185 K CA -0.758 55.536 56.287 0.012 0.000 0.854 185 K CB 2.452 34.985 32.500 0.055 0.000 1.424 185 K HN 0.083 nan 8.250 nan 0.000 0.427 186 V N -0.105 119.816 119.914 0.011 0.000 3.129 186 V HA 0.698 4.817 4.120 -0.001 0.000 0.310 186 V C -1.766 174.328 176.094 0.001 0.000 1.593 186 V CA -0.597 61.709 62.300 0.011 0.000 0.995 186 V CB 2.167 33.990 31.823 -0.000 0.000 1.033 186 V HN 0.505 nan 8.190 nan 0.000 0.482 187 V N 1.599 121.510 119.914 -0.005 0.000 2.915 187 V HA 0.587 4.706 4.120 -0.001 0.000 0.273 187 V C -1.296 174.786 176.094 -0.021 0.000 1.538 187 V CA -0.124 62.168 62.300 -0.014 0.000 0.946 187 V CB 1.799 33.618 31.823 -0.006 0.000 1.183 187 V HN 0.905 nan 8.190 nan 0.000 0.446 188 M N 3.685 123.266 119.600 -0.032 0.000 2.826 188 M HA 0.731 5.211 4.480 -0.001 0.000 0.284 188 M C 0.150 176.419 176.300 -0.051 0.000 1.191 188 M CA -0.392 54.884 55.300 -0.040 0.000 0.745 188 M CB 2.526 35.102 32.600 -0.040 0.000 1.750 188 M HN 0.809 nan 8.290 nan 0.000 0.434 189 T N -2.173 112.349 114.554 -0.054 0.000 2.804 189 T HA 0.766 5.116 4.350 -0.001 0.000 0.272 189 T C 0.609 175.289 174.700 -0.033 0.000 0.986 189 T CA -0.243 61.823 62.100 -0.056 0.000 0.999 189 T CB 1.069 69.888 68.868 -0.080 0.000 1.307 189 T HN 0.617 nan 8.240 nan 0.000 0.586 190 A N 0.812 123.620 122.820 -0.021 0.000 1.823 190 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 190 A C 1.971 179.552 177.584 -0.005 0.000 1.225 190 A CA 1.422 53.456 52.037 -0.005 0.000 0.604 190 A CB -1.331 17.677 19.000 0.014 0.000 0.878 190 A HN 0.909 nan 8.150 nan 0.000 0.450 191 D N 0.374 120.771 120.400 -0.005 0.000 2.203 191 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 191 D C 2.137 178.431 176.300 -0.010 0.000 0.997 191 D CA 1.519 55.515 54.000 -0.006 0.000 0.863 191 D CB -0.383 40.410 40.800 -0.011 0.000 0.928 191 D HN 0.432 nan 8.370 nan 0.000 0.458 192 A N 1.003 123.811 122.820 -0.019 0.000 1.851 192 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 192 A C 2.649 180.218 177.584 -0.024 0.000 1.195 192 A CA 1.729 53.753 52.037 -0.023 0.000 0.622 192 A CB -0.961 18.020 19.000 -0.031 0.000 0.831 192 A HN 0.148 nan 8.150 nan 0.000 0.444 193 V N 0.509 120.409 119.914 -0.023 0.000 2.250 193 V HA -0.361 3.758 4.120 -0.001 0.000 0.250 193 V C 2.581 178.673 176.094 -0.002 0.000 1.060 193 V CA 2.666 64.954 62.300 -0.020 0.000 1.030 193 V CB -0.812 31.008 31.823 -0.005 0.000 0.643 193 V HN 0.720 nan 8.190 nan 0.000 0.445 194 K N -0.603 119.802 120.400 0.007 0.000 2.032 194 K HA -0.245 4.074 4.320 -0.001 0.000 0.209 194 K C 2.316 178.924 176.600 0.014 0.000 1.048 194 K CA 1.676 57.974 56.287 0.018 0.000 0.927 194 K CB -0.162 32.347 32.500 0.014 0.000 0.712 194 K HN 0.405 nan 8.250 nan 0.000 0.441 195 Q N 0.156 119.957 119.800 0.002 0.000 2.170 195 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 195 Q C 2.148 178.144 176.000 -0.007 0.000 0.976 195 Q CA 1.148 56.950 55.803 -0.000 0.000 0.858 195 Q CB -0.008 28.727 28.738 -0.004 0.000 0.907 195 Q HN 0.235 nan 8.270 nan 0.000 0.433 196 V N 0.992 120.891 119.914 -0.025 0.000 2.719 196 V HA -0.166 3.953 4.120 -0.001 0.000 0.252 196 V C 1.994 178.058 176.094 -0.051 0.000 1.065 196 V CA 1.134 63.398 62.300 -0.060 0.000 1.086 196 V CB -0.462 31.295 31.823 -0.109 0.000 0.700 196 V HN 0.332 nan 8.190 nan 0.000 0.467 197 E N 0.506 120.712 120.200 0.011 0.000 2.070 197 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 197 E C 0.987 177.662 176.600 0.126 0.000 1.004 197 E CA 1.136 57.608 56.400 0.120 0.000 0.805 197 E CB -0.027 29.748 29.700 0.126 0.000 0.744 197 E HN 0.721 nan 8.360 nan 0.000 0.451 198 E N 0.000 120.239 120.200 0.066 0.000 2.725 198 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 198 E CA 0.000 56.433 56.400 0.056 0.000 0.976 198 E CB 0.000 29.721 29.700 0.035 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440