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 3duh_1_D DATA FIRST_RESID 0 DATA SEQUENCE LRAVPGGSSP AWTQCQQLSQ KLCTLAWSAX XXXXXXXXXX XXXXXXXNDV DATA SEQUENCE PHIQCGDGcD PQGLRDNSQF cLQRIHQGLI FYEKLLGSDI FTXXXXXLPD DATA SEQUENCE SPVGQLHASL LGLSQLLQPE GHHXXXXXXX XXXXXXXWQR LLLRFKILRS DATA SEQUENCE LQAFVAVAAR VFAHGAATLS PHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.871 176.870 0.001 0.000 1.165 0 L CA 0.000 54.840 54.840 0.000 0.000 0.813 0 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1 R N 0.198 120.699 120.500 0.002 0.000 2.795 1 R HA 0.963 5.304 4.340 0.000 0.000 0.275 1 R C -1.032 175.271 176.300 0.004 0.000 0.981 1 R CA -0.619 55.483 56.100 0.003 0.000 0.917 1 R CB 2.474 32.776 30.300 0.003 0.000 1.202 1 R HN 0.075 nan 8.270 nan 0.000 0.469 2 A N 2.130 124.953 122.820 0.005 0.000 2.318 2 A HA 0.675 4.995 4.320 0.000 0.000 0.324 2 A C -1.039 176.549 177.584 0.007 0.000 1.170 2 A CA -0.784 51.257 52.037 0.007 0.000 0.810 2 A CB 1.824 20.829 19.000 0.008 0.000 1.198 2 A HN 0.430 nan 8.150 nan 0.000 0.484 3 V N 3.596 123.514 119.914 0.007 0.000 2.733 3 V HA 0.395 4.516 4.120 0.000 0.000 0.306 3 V C -2.232 173.866 176.094 0.007 0.000 1.084 3 V CA -1.217 61.087 62.300 0.007 0.000 0.905 3 V CB 1.877 33.703 31.823 0.006 0.000 1.010 3 V HN 1.000 nan 8.190 nan 0.000 0.424 4 P HA 0.351 nan 4.420 nan 0.000 0.263 4 P C 0.244 177.547 177.300 0.004 0.000 1.175 4 P CA 0.413 63.516 63.100 0.006 0.000 0.761 4 P CB 0.506 32.210 31.700 0.006 0.000 0.794 5 G N 0.365 109.166 108.800 0.002 0.000 3.211 5 G HA2 0.671 4.631 3.960 0.000 0.000 0.167 5 G HA3 0.671 4.631 3.960 0.000 0.000 0.167 5 G C -0.798 174.102 174.900 -0.000 0.000 1.212 5 G CA -0.471 44.630 45.100 0.002 0.000 0.928 5 G HN 0.677 nan 8.290 nan 0.000 0.607 6 G N -0.332 108.468 108.800 -0.001 0.000 2.626 6 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 6 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 6 G C -0.393 174.501 174.900 -0.009 0.000 1.385 6 G CA -0.049 45.049 45.100 -0.004 0.000 0.957 6 G HN 0.572 nan 8.290 nan 0.000 0.504 7 S N 1.037 116.729 115.700 -0.014 0.000 2.544 7 S HA 0.315 4.786 4.470 0.000 0.000 0.290 7 S C 1.435 176.018 174.600 -0.029 0.000 1.276 7 S CA 0.086 58.273 58.200 -0.023 0.000 1.075 7 S CB 0.111 63.299 63.200 -0.019 0.000 0.849 7 S HN 1.162 nan 8.310 nan 0.000 0.494 8 S N 5.553 121.235 115.700 -0.030 0.000 2.632 8 S HA 0.271 4.741 4.470 0.000 0.000 0.254 8 S C -1.471 173.066 174.600 -0.104 0.000 1.291 8 S CA -0.736 57.448 58.200 -0.026 0.000 0.974 8 S CB -0.884 62.340 63.200 0.042 0.000 1.016 8 S HN 0.584 nan 8.310 nan 0.000 0.579 9 P HA 0.087 nan 4.420 nan 0.000 0.227 9 P C 0.503 177.495 177.300 -0.514 0.000 1.145 9 P CA 1.498 64.298 63.100 -0.499 0.000 0.769 9 P CB -0.673 30.421 31.700 -1.010 0.000 0.769 10 A N -3.480 119.175 122.820 -0.275 0.000 2.800 10 A HA -0.194 4.126 4.320 0.000 0.000 0.292 10 A C 1.063 178.593 177.584 -0.090 0.000 1.474 10 A CA 0.724 52.688 52.037 -0.122 0.000 0.744 10 A CB -2.506 16.417 19.000 -0.129 0.000 1.044 10 A HN 0.278 nan 8.150 nan 0.000 0.489 11 W N -0.196 121.121 121.300 0.029 0.000 2.333 11 W HA -0.148 4.512 4.660 0.000 0.000 0.316 11 W C 2.491 179.020 176.519 0.016 0.000 1.215 11 W CA 2.162 59.535 57.345 0.048 0.000 1.278 11 W CB -0.610 28.901 29.460 0.084 0.000 1.154 11 W HN 0.538 nan 8.180 nan 0.000 0.486 12 T N 0.214 114.930 114.554 0.270 0.000 2.720 12 T HA -0.272 4.078 4.350 0.000 0.000 0.268 12 T C 1.575 176.308 174.700 0.056 0.000 1.037 12 T CA 1.782 63.968 62.100 0.142 0.000 1.144 12 T CB -0.547 68.378 68.868 0.094 0.000 0.864 12 T HN 0.284 nan 8.240 nan 0.000 0.444 13 Q N 0.044 119.854 119.800 0.016 0.000 2.050 13 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 13 Q C 2.758 178.684 176.000 -0.124 0.000 0.980 13 Q CA 1.436 57.212 55.803 -0.046 0.000 0.840 13 Q CB -0.584 28.120 28.738 -0.056 0.000 0.898 13 Q HN 0.522 nan 8.270 nan 0.000 0.424 14 C N 1.056 120.215 119.300 -0.235 0.000 2.425 14 C HA -0.182 4.278 4.460 0.000 0.000 0.277 14 C C 2.806 177.573 174.990 -0.372 0.000 1.280 14 C CA 1.365 60.047 59.018 -0.561 0.000 1.744 14 C CB -0.971 26.107 27.740 -1.104 0.000 1.989 14 C HN 0.635 nan 8.230 nan 0.000 0.491 15 Q N 1.080 120.852 119.800 -0.046 0.000 2.079 15 Q HA -0.191 4.150 4.340 0.000 0.000 0.200 15 Q C 1.837 177.881 176.000 0.073 0.000 0.974 15 Q CA 1.777 57.663 55.803 0.138 0.000 0.840 15 Q CB -0.621 28.247 28.738 0.217 0.000 0.898 15 Q HN 0.656 nan 8.270 nan 0.000 0.430 16 Q N -0.114 119.702 119.800 0.026 0.000 2.084 16 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 16 Q C 2.023 178.025 176.000 0.003 0.000 0.978 16 Q CA 1.351 57.164 55.803 0.016 0.000 0.844 16 Q CB -0.162 28.577 28.738 0.001 0.000 0.898 16 Q HN 0.351 nan 8.270 nan 0.000 0.426 17 L N 0.717 121.919 121.223 -0.035 0.000 2.072 17 L HA -0.117 4.224 4.340 0.000 0.000 0.205 17 L C 2.337 179.203 176.870 -0.007 0.000 1.079 17 L CA 2.101 56.916 54.840 -0.042 0.000 0.752 17 L CB -0.822 41.183 42.059 -0.091 0.000 0.906 17 L HN 0.217 nan 8.230 nan 0.000 0.436 18 S N -1.157 114.552 115.700 0.016 0.000 2.368 18 S HA -0.292 4.178 4.470 0.000 0.000 0.225 18 S C 1.951 176.615 174.600 0.108 0.000 1.030 18 S CA 1.160 59.434 58.200 0.122 0.000 0.999 18 S CB -0.738 62.666 63.200 0.340 0.000 0.844 18 S HN 0.558 nan 8.310 nan 0.000 0.459 19 Q N 1.962 121.819 119.800 0.096 0.000 2.077 19 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 19 Q C 2.003 178.042 176.000 0.066 0.000 0.989 19 Q CA 1.897 57.748 55.803 0.080 0.000 0.853 19 Q CB -0.430 28.348 28.738 0.066 0.000 0.907 19 Q HN 0.675 nan 8.270 nan 0.000 0.418 20 K N -0.238 120.190 120.400 0.046 0.000 2.097 20 K HA -0.110 4.210 4.320 0.000 0.000 0.206 20 K C 2.121 178.746 176.600 0.041 0.000 1.049 20 K CA 1.409 57.718 56.287 0.037 0.000 0.933 20 K CB -0.214 32.297 32.500 0.017 0.000 0.717 20 K HN 0.267 nan 8.250 nan 0.000 0.442 21 L N 0.565 121.812 121.223 0.039 0.000 2.131 21 L HA -0.237 4.103 4.340 0.000 0.000 0.210 21 L C 2.543 179.440 176.870 0.046 0.000 1.092 21 L CA 0.785 55.641 54.840 0.028 0.000 0.759 21 L CB -0.459 41.618 42.059 0.029 0.000 0.903 21 L HN 0.319 nan 8.230 nan 0.000 0.435 22 C N -0.809 118.545 119.300 0.091 0.000 2.436 22 C HA -0.169 4.291 4.460 0.000 0.000 0.277 22 C C 2.921 178.055 174.990 0.239 0.000 1.241 22 C CA 1.433 60.555 59.018 0.172 0.000 1.721 22 C CB -0.925 26.920 27.740 0.174 0.000 2.043 22 C HN 0.508 nan 8.230 nan 0.000 0.472 23 T N 1.690 116.338 114.554 0.157 0.000 2.684 23 T HA -0.148 4.202 4.350 0.000 0.000 0.267 23 T C 1.692 176.472 174.700 0.134 0.000 1.036 23 T CA 1.427 63.614 62.100 0.145 0.000 1.148 23 T CB -0.376 68.543 68.868 0.084 0.000 0.863 23 T HN 0.447 nan 8.240 nan 0.000 0.436 24 L N 0.687 121.957 121.223 0.077 0.000 2.046 24 L HA -0.060 4.280 4.340 0.000 0.000 0.208 24 L C 3.005 179.882 176.870 0.011 0.000 1.077 24 L CA 1.242 56.105 54.840 0.039 0.000 0.747 24 L CB -0.618 41.446 42.059 0.008 0.000 0.896 24 L HN 0.230 nan 8.230 nan 0.000 0.432 25 A N -1.028 121.772 122.820 -0.034 0.000 1.969 25 A HA -0.210 4.110 4.320 0.000 0.000 0.218 25 A C 1.892 179.324 177.584 -0.252 0.000 1.169 25 A CA 1.229 53.158 52.037 -0.179 0.000 0.635 25 A CB -0.851 17.983 19.000 -0.277 0.000 0.810 25 A HN 0.555 nan 8.150 nan 0.000 0.445 26 W N 0.386 121.675 121.300 -0.018 0.000 2.770 26 W HA -0.006 4.654 4.660 0.000 0.000 0.256 26 W C 2.402 178.924 176.519 0.005 0.000 1.291 26 W CA 0.939 58.279 57.345 -0.008 0.000 1.396 26 W CB 0.148 29.605 29.460 -0.005 0.000 1.114 26 W HN 0.443 nan 8.180 nan 0.000 0.637 27 S N -0.403 115.409 115.700 0.188 0.000 2.650 27 S HA 0.391 4.861 4.470 0.000 0.000 0.219 27 S C 0.944 175.596 174.600 0.087 0.000 0.960 27 S CA 0.011 58.288 58.200 0.130 0.000 0.925 27 S CB -0.551 62.707 63.200 0.096 0.000 0.775 27 S HN 0.029 nan 8.310 nan 0.000 0.525 48 D N -1.932 118.494 120.400 0.043 0.000 2.876 48 D HA -0.150 4.490 4.640 0.000 0.000 0.196 48 D C 0.379 176.587 176.300 -0.154 0.000 1.014 48 D CA 1.396 55.384 54.000 -0.020 0.000 1.012 48 D CB -1.234 39.566 40.800 0.001 0.000 1.080 48 D HN 0.525 nan 8.370 nan 0.000 0.438 49 V N -2.189 117.580 119.914 -0.242 0.000 3.133 49 V HA 0.655 4.775 4.120 0.000 0.000 0.305 49 V C -2.037 173.560 176.094 -0.828 0.000 1.084 49 V CA -1.168 60.742 62.300 -0.651 0.000 1.089 49 V CB 0.623 32.171 31.823 -0.459 0.000 1.073 49 V HN -0.072 nan 8.190 nan 0.000 0.477 50 P HA 0.406 nan 4.420 nan 0.000 0.285 50 P C -1.116 175.827 177.300 -0.595 0.000 1.259 50 P CA 0.087 62.773 63.100 -0.689 0.000 0.794 50 P CB 0.527 31.833 31.700 -0.656 0.000 0.940 51 H N 1.742 120.800 119.070 -0.019 0.000 2.690 51 H HA 0.372 4.928 4.556 0.001 0.000 0.368 51 H C 0.231 175.647 175.328 0.148 0.000 1.150 51 H CA -0.865 55.252 56.048 0.115 0.000 1.174 51 H CB 1.722 31.523 29.762 0.064 0.000 1.684 51 H HN 0.323 nan 8.280 nan 0.000 0.538 52 I N 3.033 123.792 120.570 0.315 0.000 2.471 52 I HA -0.042 4.129 4.170 0.000 0.000 0.294 52 I C 0.925 177.121 176.117 0.131 0.000 1.123 52 I CA 0.421 61.822 61.300 0.169 0.000 1.336 52 I CB -0.081 37.942 38.000 0.038 0.000 1.430 52 I HN 0.282 nan 8.210 nan 0.000 0.533 53 Q N 3.267 123.143 119.800 0.127 0.000 2.222 53 Q HA 0.142 4.482 4.340 0.000 0.000 0.211 53 Q C 1.009 177.052 176.000 0.072 0.000 1.013 53 Q CA -0.610 55.250 55.803 0.095 0.000 0.993 53 Q CB 1.531 30.327 28.738 0.097 0.000 1.151 53 Q HN 0.780 nan 8.270 nan 0.000 0.544 54 C N 0.208 119.537 119.300 0.048 0.000 2.448 54 C HA 0.030 4.491 4.460 0.000 0.000 0.280 54 C C 2.169 177.182 174.990 0.037 0.000 1.398 54 C CA 0.963 60.000 59.018 0.031 0.000 1.774 54 C CB -1.113 26.635 27.740 0.013 0.000 1.888 54 C HN 1.002 nan 8.230 nan 0.000 0.519 55 G N -0.407 108.425 108.800 0.054 0.000 2.534 55 G HA2 -0.113 3.848 3.960 0.000 0.000 0.217 55 G HA3 -0.113 3.848 3.960 0.000 0.000 0.217 55 G C 1.145 176.115 174.900 0.117 0.000 1.128 55 G CA 0.717 45.848 45.100 0.052 0.000 0.784 55 G HN 0.542 nan 8.290 nan 0.000 0.542 56 D N 0.702 121.220 120.400 0.197 0.000 2.363 56 D HA 0.079 4.719 4.640 0.000 0.000 0.226 56 D C 2.033 178.539 176.300 0.343 0.000 1.020 56 D CA 0.834 55.052 54.000 0.363 0.000 0.892 56 D CB -0.261 40.670 40.800 0.219 0.000 0.900 56 D HN 0.330 nan 8.370 nan 0.000 0.531 57 G N 0.683 109.581 108.800 0.163 0.000 2.283 57 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 57 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 57 G C 0.973 175.937 174.900 0.107 0.000 1.029 57 G CA 0.374 45.542 45.100 0.113 0.000 0.840 57 G HN 0.445 nan 8.290 nan 0.000 0.505 58 c N 1.252 119.895 118.600 0.070 0.000 2.673 58 c HA 0.242 4.812 4.570 0.000 0.000 0.274 58 c C 1.353 175.433 174.090 -0.016 0.000 1.276 58 c CA -0.400 55.941 56.329 0.020 0.000 1.701 58 c CB -1.163 41.333 42.510 -0.023 0.000 1.836 58 c HN 0.738 nan 8.230 nan 0.000 0.596 59 D N 1.458 121.851 120.400 -0.012 0.000 2.344 59 D HA 0.090 4.730 4.640 0.000 0.000 0.244 59 D C -1.990 174.270 176.300 -0.067 0.000 1.134 59 D CA -1.070 52.901 54.000 -0.049 0.000 0.930 59 D CB 0.829 41.607 40.800 -0.037 0.000 1.175 59 D HN -0.033 nan 8.370 nan 0.000 0.437 60 P HA -0.217 nan 4.420 nan 0.000 0.216 60 P C 1.508 178.786 177.300 -0.038 0.000 1.154 60 P CA 1.684 64.643 63.100 -0.236 0.000 0.865 60 P CB 0.192 31.645 31.700 -0.412 0.000 0.789 61 Q N -0.409 119.373 119.800 -0.031 0.000 1.993 61 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 61 Q C 2.327 178.339 176.000 0.020 0.000 0.984 61 Q CA 2.262 58.066 55.803 0.002 0.000 0.837 61 Q CB -1.545 27.187 28.738 -0.010 0.000 0.902 61 Q HN 0.184 nan 8.270 nan 0.000 0.423 62 G N 0.236 109.045 108.800 0.016 0.000 2.485 62 G HA2 -0.238 3.722 3.960 0.000 0.000 0.221 62 G HA3 -0.238 3.722 3.960 0.000 0.000 0.221 62 G C 1.307 176.246 174.900 0.066 0.000 1.115 62 G CA 0.944 46.064 45.100 0.033 0.000 0.751 62 G HN 0.349 nan 8.290 nan 0.000 0.567 63 L N -0.700 120.569 121.223 0.078 0.000 2.044 63 L HA 0.005 4.345 4.340 0.000 0.000 0.205 63 L C 3.061 179.995 176.870 0.106 0.000 1.075 63 L CA 0.686 55.598 54.840 0.120 0.000 0.747 63 L CB -0.388 41.761 42.059 0.150 0.000 0.903 63 L HN 0.099 nan 8.230 nan 0.000 0.435 64 R N 0.732 121.279 120.500 0.078 0.000 2.097 64 R HA -0.199 4.141 4.340 0.000 0.000 0.236 64 R C 1.833 178.166 176.300 0.054 0.000 1.135 64 R CA 2.134 58.263 56.100 0.048 0.000 0.934 64 R CB -0.798 29.525 30.300 0.038 0.000 0.846 64 R HN 0.383 nan 8.270 nan 0.000 0.431 65 D N -0.171 120.259 120.400 0.050 0.000 2.097 65 D HA -0.136 4.504 4.640 0.000 0.000 0.195 65 D C 0.262 176.598 176.300 0.060 0.000 0.989 65 D CA 1.183 55.209 54.000 0.043 0.000 0.827 65 D CB -0.118 40.698 40.800 0.027 0.000 0.966 65 D HN 0.119 nan 8.370 nan 0.000 0.456 66 N N -1.206 117.544 118.700 0.083 0.000 2.932 66 N HA -0.011 4.729 4.740 0.000 0.000 0.242 66 N C 0.144 175.750 175.510 0.160 0.000 1.351 66 N CA -0.007 53.111 53.050 0.113 0.000 0.785 66 N CB 0.914 39.459 38.487 0.097 0.000 1.501 66 N HN -0.201 nan 8.380 nan 0.000 0.584 67 S N 1.253 117.069 115.700 0.194 0.000 2.507 67 S HA -0.175 4.295 4.470 0.000 0.000 0.235 67 S C 1.544 176.264 174.600 0.200 0.000 0.988 67 S CA 0.837 59.186 58.200 0.248 0.000 0.944 67 S CB 0.006 63.464 63.200 0.430 0.000 0.762 67 S HN 0.693 nan 8.310 nan 0.000 0.526 68 Q N 0.415 120.318 119.800 0.172 0.000 2.046 68 Q HA -0.121 4.220 4.340 0.000 0.000 0.200 68 Q C 1.833 177.907 176.000 0.123 0.000 0.975 68 Q CA 1.457 57.334 55.803 0.123 0.000 0.836 68 Q CB -0.380 28.425 28.738 0.112 0.000 0.896 68 Q HN 0.601 nan 8.270 nan 0.000 0.428 69 F N 0.581 120.560 119.950 0.048 0.000 2.134 69 F HA -0.239 4.288 4.527 0.000 0.000 0.299 69 F C 2.502 178.330 175.800 0.045 0.000 1.097 69 F CA 1.475 59.500 58.000 0.041 0.000 1.264 69 F CB -0.666 38.356 39.000 0.035 0.000 1.001 69 F HN 0.401 nan 8.300 nan 0.000 0.479 70 c N 0.921 119.642 118.600 0.202 0.000 2.413 70 c HA -0.196 4.374 4.570 0.000 0.000 0.278 70 c C 2.745 176.835 174.090 -0.001 0.000 1.224 70 c CA 1.501 57.887 56.329 0.095 0.000 1.732 70 c CB -1.428 41.143 42.510 0.102 0.000 2.050 70 c HN 0.551 nan 8.230 nan 0.000 0.463 71 L N 0.778 122.017 121.223 0.026 0.000 2.127 71 L HA -0.221 4.120 4.340 0.000 0.000 0.211 71 L C 2.823 179.713 176.870 0.033 0.000 1.089 71 L CA 2.204 57.066 54.840 0.036 0.000 0.757 71 L CB -0.958 41.121 42.059 0.033 0.000 0.899 71 L HN 0.602 nan 8.230 nan 0.000 0.434 72 Q N -0.141 119.627 119.800 -0.052 0.000 2.124 72 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 72 Q C 2.443 178.404 176.000 -0.065 0.000 0.977 72 Q CA 1.264 57.012 55.803 -0.092 0.000 0.850 72 Q CB 0.024 28.634 28.738 -0.213 0.000 0.901 72 Q HN 0.218 nan 8.270 nan 0.000 0.429 73 R N 0.451 120.867 120.500 -0.139 0.000 2.093 73 R HA 0.028 4.368 4.340 0.000 0.000 0.224 73 R C 2.161 178.531 176.300 0.117 0.000 1.101 73 R CA 0.972 57.035 56.100 -0.062 0.000 0.979 73 R CB -0.489 29.751 30.300 -0.101 0.000 0.877 73 R HN 0.432 nan 8.270 nan 0.000 0.441 74 I N 0.011 120.656 120.570 0.124 0.000 2.163 74 I HA -0.343 3.827 4.170 0.000 0.000 0.243 74 I C 2.658 178.979 176.117 0.339 0.000 1.085 74 I CA 1.511 62.959 61.300 0.247 0.000 1.347 74 I CB -0.570 37.478 38.000 0.079 0.000 1.044 74 I HN 0.313 nan 8.210 nan 0.000 0.408 75 H N 1.250 120.409 119.070 0.149 0.000 2.267 75 H HA -0.269 4.288 4.556 0.000 0.000 0.297 75 H C 2.239 177.621 175.328 0.089 0.000 1.080 75 H CA 2.419 58.532 56.048 0.108 0.000 1.278 75 H CB -0.227 29.560 29.762 0.043 0.000 1.365 75 H HN 0.389 nan 8.280 nan 0.000 0.489 76 Q N -0.025 119.858 119.800 0.138 0.000 2.133 76 Q HA -0.143 4.198 4.340 0.000 0.000 0.208 76 Q C 2.420 178.404 176.000 -0.026 0.000 0.991 76 Q CA 1.939 57.770 55.803 0.047 0.000 0.867 76 Q CB -0.425 28.334 28.738 0.035 0.000 0.911 76 Q HN 0.608 nan 8.270 nan 0.000 0.417 77 G N 0.361 109.172 108.800 0.018 0.000 2.421 77 G HA2 -0.171 3.790 3.960 0.000 0.000 0.217 77 G HA3 -0.171 3.790 3.960 0.000 0.000 0.217 77 G C 1.360 176.098 174.900 -0.271 0.000 1.143 77 G CA 0.540 45.518 45.100 -0.203 0.000 0.784 77 G HN 0.295 nan 8.290 nan 0.000 0.541 78 L N 0.510 121.734 121.223 0.002 0.000 2.027 78 L HA -0.053 4.287 4.340 0.000 0.000 0.206 78 L C 2.793 179.617 176.870 -0.076 0.000 1.074 78 L CA 0.424 55.282 54.840 0.029 0.000 0.745 78 L CB -0.381 41.721 42.059 0.072 0.000 0.898 78 L HN 0.081 nan 8.230 nan 0.000 0.433 79 I N -0.325 120.141 120.570 -0.174 0.000 2.151 79 I HA -0.364 3.806 4.170 0.000 0.000 0.243 79 I C 2.555 178.609 176.117 -0.105 0.000 1.080 79 I CA 1.851 63.051 61.300 -0.168 0.000 1.339 79 I CB -1.182 36.707 38.000 -0.184 0.000 1.039 79 I HN 0.196 nan 8.210 nan 0.000 0.409 80 F N 0.955 120.753 119.950 -0.253 0.000 2.091 80 F HA -0.304 4.224 4.527 0.000 0.000 0.299 80 F C 2.544 178.127 175.800 -0.361 0.000 1.103 80 F CA 1.803 59.603 58.000 -0.333 0.000 1.228 80 F CB -0.482 38.232 39.000 -0.476 0.000 0.984 80 F HN -0.013 nan 8.300 nan 0.000 0.477 81 Y N 0.461 120.695 120.300 -0.110 0.000 2.263 81 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 81 Y C 2.412 178.185 175.900 -0.211 0.000 1.130 81 Y CA 1.345 59.338 58.100 -0.177 0.000 1.179 81 Y CB -0.910 37.438 38.460 -0.187 0.000 0.998 81 Y HN 0.273 nan 8.280 nan 0.000 0.532 82 E N 0.608 120.770 120.200 -0.063 0.000 2.204 82 E HA -0.187 4.163 4.350 0.000 0.000 0.195 82 E C 1.847 178.436 176.600 -0.018 0.000 0.990 82 E CA 1.564 57.874 56.400 -0.150 0.000 0.821 82 E CB -0.239 29.272 29.700 -0.315 0.000 0.750 82 E HN 0.301 nan 8.360 nan 0.000 0.477 83 K N -0.393 119.941 120.400 -0.111 0.000 2.044 83 K HA -0.005 4.315 4.320 0.000 0.000 0.204 83 K C 1.838 178.354 176.600 -0.141 0.000 1.049 83 K CA 0.707 56.919 56.287 -0.126 0.000 0.945 83 K CB -0.048 32.307 32.500 -0.242 0.000 0.724 83 K HN 0.118 nan 8.250 nan 0.000 0.440 84 L N 1.109 122.191 121.223 -0.236 0.000 2.012 84 L HA -0.184 4.156 4.340 0.000 0.000 0.210 84 L C 2.066 178.954 176.870 0.031 0.000 1.073 84 L CA 1.462 56.234 54.840 -0.114 0.000 0.748 84 L CB -0.604 41.379 42.059 -0.127 0.000 0.891 84 L HN 0.157 nan 8.230 nan 0.000 0.431 85 L N -1.009 120.117 121.223 -0.161 0.000 2.275 85 L HA -0.030 4.310 4.340 0.000 0.000 0.215 85 L C 2.216 178.994 176.870 -0.153 0.000 1.119 85 L CA 1.605 56.163 54.840 -0.471 0.000 0.790 85 L CB -1.099 40.717 42.059 -0.406 0.000 0.919 85 L HN 0.302 nan 8.230 nan 0.000 0.443 86 G N -2.058 106.725 108.800 -0.029 0.000 2.939 86 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 86 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 86 G C 0.881 175.764 174.900 -0.028 0.000 1.160 86 G CA 0.602 45.619 45.100 -0.140 0.000 0.770 86 G HN 0.408 nan 8.290 nan 0.000 0.543 87 S N -0.366 115.362 115.700 0.046 0.000 2.646 87 S HA 0.168 4.638 4.470 0.000 0.000 0.273 87 S C 1.210 175.851 174.600 0.067 0.000 1.168 87 S CA 0.401 58.625 58.200 0.040 0.000 1.013 87 S CB 1.098 64.302 63.200 0.007 0.000 1.098 87 S HN -0.045 nan 8.310 nan 0.000 0.544 88 D N 0.371 120.786 120.400 0.024 0.000 2.133 88 D HA -0.119 4.521 4.640 0.000 0.000 0.195 88 D C 1.663 177.941 176.300 -0.037 0.000 0.997 88 D CA 1.696 55.702 54.000 0.010 0.000 0.840 88 D CB -0.592 40.206 40.800 -0.004 0.000 0.947 88 D HN 0.592 nan 8.370 nan 0.000 0.452 89 I N -0.956 119.549 120.570 -0.107 0.000 2.335 89 I HA -0.242 3.928 4.170 0.000 0.000 0.251 89 I C 1.445 177.210 176.117 -0.587 0.000 1.129 89 I CA 0.889 61.960 61.300 -0.381 0.000 1.402 89 I CB -0.195 37.500 38.000 -0.509 0.000 1.069 89 I HN -0.023 nan 8.210 nan 0.000 0.424 90 F N -0.333 119.543 119.950 -0.124 0.000 2.720 90 F HA 0.119 4.647 4.527 0.000 0.000 0.301 90 F C 1.487 177.255 175.800 -0.054 0.000 1.103 90 F CA -0.158 57.770 58.000 -0.118 0.000 1.291 90 F CB -0.141 38.809 39.000 -0.083 0.000 1.086 90 F HN -0.041 nan 8.300 nan 0.000 0.592 98 P HA 0.025 nan 4.420 nan 0.000 0.212 98 P C -0.097 177.238 177.300 0.058 0.000 1.180 98 P CA 1.287 64.430 63.100 0.071 0.000 0.902 98 P CB 0.095 31.832 31.700 0.062 0.000 0.778 99 D N -0.286 120.146 120.400 0.054 0.000 2.945 99 D HA 0.121 4.761 4.640 0.000 0.000 0.340 99 D C -0.358 175.971 176.300 0.047 0.000 1.240 99 D CA -0.632 53.395 54.000 0.046 0.000 0.749 99 D CB -0.325 40.498 40.800 0.038 0.000 1.217 99 D HN 0.157 nan 8.370 nan 0.000 0.514 100 S N 0.434 116.166 115.700 0.054 0.000 2.572 100 S HA 0.304 4.774 4.470 0.000 0.000 0.279 100 S C -1.082 173.540 174.600 0.036 0.000 1.341 100 S CA -0.679 57.553 58.200 0.052 0.000 1.043 100 S CB 1.215 64.455 63.200 0.067 0.000 0.887 100 S HN 0.122 nan 8.310 nan 0.000 0.516 101 P HA 0.019 nan 4.420 nan 0.000 0.242 101 P C 1.533 178.828 177.300 -0.008 0.000 1.197 101 P CA 0.408 63.515 63.100 0.012 0.000 0.765 101 P CB -0.487 31.220 31.700 0.011 0.000 0.936 102 V N -2.116 117.790 119.914 -0.013 0.000 2.720 102 V HA -0.068 4.053 4.120 0.000 0.000 0.256 102 V C 2.196 178.265 176.094 -0.042 0.000 1.082 102 V CA 2.092 64.355 62.300 -0.063 0.000 1.101 102 V CB -1.950 29.829 31.823 -0.073 0.000 0.693 102 V HN 0.117 nan 8.190 nan 0.000 0.479 103 G N -0.597 108.200 108.800 -0.006 0.000 2.394 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 103 G C 1.512 176.430 174.900 0.030 0.000 1.176 103 G CA 0.839 45.945 45.100 0.010 0.000 0.786 103 G HN 0.541 nan 8.290 nan 0.000 0.533 104 Q N 0.018 119.826 119.800 0.014 0.000 2.167 104 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 104 Q C 2.421 178.419 176.000 -0.004 0.000 0.970 104 Q CA 0.836 56.644 55.803 0.009 0.000 0.855 104 Q CB -0.369 28.373 28.738 0.006 0.000 0.911 104 Q HN 0.490 nan 8.270 nan 0.000 0.438 105 L N -0.933 120.279 121.223 -0.019 0.000 2.056 105 L HA -0.180 4.161 4.340 0.000 0.000 0.207 105 L C 2.321 179.158 176.870 -0.056 0.000 1.078 105 L CA 1.582 56.391 54.840 -0.051 0.000 0.749 105 L CB -0.414 41.590 42.059 -0.092 0.000 0.901 105 L HN 0.405 nan 8.230 nan 0.000 0.433 106 H N -0.294 118.705 119.070 -0.118 0.000 2.319 106 H HA -0.186 4.370 4.556 0.000 0.000 0.299 106 H C 2.100 177.384 175.328 -0.074 0.000 1.092 106 H CA 1.819 57.800 56.048 -0.111 0.000 1.302 106 H CB 0.085 29.777 29.762 -0.116 0.000 1.373 106 H HN 0.322 nan 8.280 nan 0.000 0.497 107 A N -0.495 122.335 122.820 0.017 0.000 1.902 107 A HA -0.156 4.164 4.320 0.000 0.000 0.217 107 A C 2.597 180.131 177.584 -0.084 0.000 1.181 107 A CA 1.806 53.830 52.037 -0.021 0.000 0.623 107 A CB -0.836 18.181 19.000 0.028 0.000 0.818 107 A HN 0.501 nan 8.150 nan 0.000 0.443 108 S N -0.326 115.334 115.700 -0.068 0.000 2.383 108 S HA -0.032 4.438 4.470 0.000 0.000 0.227 108 S C 1.813 176.364 174.600 -0.081 0.000 1.026 108 S CA 1.156 59.319 58.200 -0.062 0.000 0.981 108 S CB -0.417 62.760 63.200 -0.038 0.000 0.818 108 S HN 0.493 nan 8.310 nan 0.000 0.472 109 L N 0.664 121.818 121.223 -0.115 0.000 2.012 109 L HA -0.144 4.196 4.340 0.000 0.000 0.210 109 L C 2.369 179.154 176.870 -0.142 0.000 1.073 109 L CA 0.940 55.711 54.840 -0.115 0.000 0.748 109 L CB -0.495 41.471 42.059 -0.156 0.000 0.891 109 L HN 0.289 nan 8.230 nan 0.000 0.431 110 L N 0.100 121.190 121.223 -0.221 0.000 2.017 110 L HA -0.104 4.236 4.340 0.000 0.000 0.208 110 L C 2.385 179.192 176.870 -0.105 0.000 1.073 110 L CA 2.145 56.875 54.840 -0.183 0.000 0.745 110 L CB -1.175 40.754 42.059 -0.217 0.000 0.894 110 L HN 0.179 nan 8.230 nan 0.000 0.432 111 G N -0.486 108.258 108.800 -0.093 0.000 2.491 111 G HA2 -0.303 3.658 3.960 0.000 0.000 0.218 111 G HA3 -0.303 3.658 3.960 0.000 0.000 0.218 111 G C 1.687 176.546 174.900 -0.068 0.000 1.180 111 G CA 1.087 46.145 45.100 -0.071 0.000 0.774 111 G HN 0.415 nan 8.290 nan 0.000 0.562 112 L N 1.306 122.488 121.223 -0.068 0.000 2.046 112 L HA -0.137 4.203 4.340 0.000 0.000 0.208 112 L C 3.373 180.231 176.870 -0.020 0.000 1.077 112 L CA 1.997 56.793 54.840 -0.074 0.000 0.747 112 L CB -0.417 41.615 42.059 -0.044 0.000 0.896 112 L HN 0.483 nan 8.230 nan 0.000 0.432 113 S N -1.089 114.609 115.700 -0.003 0.000 2.383 113 S HA -0.260 4.210 4.470 0.000 0.000 0.229 113 S C 1.792 176.482 174.600 0.149 0.000 1.030 113 S CA 1.042 59.278 58.200 0.061 0.000 1.002 113 S CB -0.420 62.702 63.200 -0.129 0.000 0.829 113 S HN 0.500 nan 8.310 nan 0.000 0.467 114 Q N 1.036 120.861 119.800 0.041 0.000 2.079 114 Q HA 0.122 4.462 4.340 0.000 0.000 0.200 114 Q C 2.408 178.404 176.000 -0.007 0.000 0.974 114 Q CA 1.085 56.901 55.803 0.022 0.000 0.840 114 Q CB -0.464 28.258 28.738 -0.026 0.000 0.898 114 Q HN 0.597 nan 8.270 nan 0.000 0.430 115 L N 0.262 121.459 121.223 -0.043 0.000 2.131 115 L HA -0.174 4.167 4.340 0.000 0.000 0.210 115 L C 2.330 179.144 176.870 -0.094 0.000 1.092 115 L CA 0.749 55.538 54.840 -0.085 0.000 0.759 115 L CB -0.365 41.610 42.059 -0.141 0.000 0.903 115 L HN 0.166 nan 8.230 nan 0.000 0.435 116 L N -1.203 119.992 121.223 -0.046 0.000 2.049 116 L HA -0.068 4.272 4.340 0.000 0.000 0.203 116 L C 0.836 177.665 176.870 -0.069 0.000 1.074 116 L CA 1.028 55.844 54.840 -0.039 0.000 0.749 116 L CB -0.009 42.105 42.059 0.091 0.000 0.907 116 L HN 0.266 nan 8.230 nan 0.000 0.439 117 Q N -0.032 119.739 119.800 -0.047 0.000 2.771 117 Q HA 0.193 4.533 4.340 0.000 0.000 0.247 117 Q C -1.840 174.153 176.000 -0.013 0.000 0.986 117 Q CA -1.541 54.189 55.803 -0.122 0.000 0.713 117 Q CB 1.705 30.198 28.738 -0.408 0.000 1.241 117 Q HN 0.048 nan 8.270 nan 0.000 0.488 118 P HA -0.158 nan 4.420 nan 0.000 0.222 118 P C 0.636 178.006 177.300 0.116 0.000 1.147 118 P CA 1.157 64.283 63.100 0.042 0.000 0.790 118 P CB 0.577 32.286 31.700 0.016 0.000 0.780 119 E N -0.735 119.490 120.200 0.042 0.000 2.474 119 E HA 0.147 4.497 4.350 0.000 0.000 0.195 119 E C 2.044 178.527 176.600 -0.194 0.000 1.039 119 E CA 0.167 56.545 56.400 -0.036 0.000 0.881 119 E CB -0.898 28.832 29.700 0.049 0.000 0.970 119 E HN 0.119 nan 8.360 nan 0.000 0.486 120 G N 0.780 109.535 108.800 -0.075 0.000 2.422 120 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 120 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 120 G C 1.423 176.292 174.900 -0.051 0.000 1.146 120 G CA 1.184 46.245 45.100 -0.065 0.000 0.769 120 G HN 0.533 nan 8.290 nan 0.000 0.547 121 H N 0.453 119.483 119.070 -0.066 0.000 2.460 121 H HA -0.085 4.471 4.556 0.000 0.000 0.297 121 H C 0.897 176.182 175.328 -0.071 0.000 1.103 121 H CA 1.080 57.075 56.048 -0.087 0.000 1.292 121 H CB -0.963 28.707 29.762 -0.152 0.000 1.376 121 H HN 0.501 nan 8.280 nan 0.000 0.531 138 Q N 0.395 120.272 119.800 0.129 0.000 1.941 138 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 138 Q C 1.483 177.500 176.000 0.028 0.000 0.982 138 Q CA 1.021 56.865 55.803 0.068 0.000 0.839 138 Q CB -0.100 28.663 28.738 0.042 0.000 0.904 138 Q HN -0.035 nan 8.270 nan 0.000 0.427 139 R N 0.431 120.928 120.500 -0.004 0.000 2.865 139 R HA 0.370 4.710 4.340 0.000 0.000 0.370 139 R C -0.651 175.602 176.300 -0.078 0.000 1.168 139 R CA -0.070 56.012 56.100 -0.030 0.000 1.058 139 R CB 0.069 30.356 30.300 -0.022 0.000 1.419 139 R HN 0.314 nan 8.270 nan 0.000 0.580 140 L N 1.086 122.238 121.223 -0.118 0.000 2.990 140 L HA 0.316 4.656 4.340 0.000 0.000 0.231 140 L C 0.104 176.777 176.870 -0.327 0.000 1.341 140 L CA -0.180 54.507 54.840 -0.255 0.000 1.208 140 L CB 0.427 42.285 42.059 -0.335 0.000 1.571 140 L HN 0.157 nan 8.230 nan 0.000 0.453 141 L N 1.702 122.801 121.223 -0.207 0.000 3.288 141 L HA 0.182 4.522 4.340 0.000 0.000 0.293 141 L C 0.950 177.770 176.870 -0.083 0.000 1.294 141 L CA 0.455 55.189 54.840 -0.176 0.000 1.006 141 L CB 0.845 42.828 42.059 -0.127 0.000 1.407 141 L HN 0.424 nan 8.230 nan 0.000 0.592 142 L N -1.989 119.172 121.223 -0.104 0.000 2.592 142 L HA 0.189 4.529 4.340 0.000 0.000 0.227 142 L C 2.138 178.985 176.870 -0.037 0.000 1.127 142 L CA 0.239 55.067 54.840 -0.021 0.000 0.884 142 L CB -0.291 41.752 42.059 -0.028 0.000 1.065 142 L HN 0.194 nan 8.230 nan 0.000 0.457 143 R N -0.006 120.384 120.500 -0.184 0.000 2.120 143 R HA -0.210 4.130 4.340 0.000 0.000 0.234 143 R C 2.001 178.366 176.300 0.109 0.000 1.123 143 R CA 1.847 57.829 56.100 -0.197 0.000 0.975 143 R CB -1.223 28.736 30.300 -0.568 0.000 0.866 143 R HN 0.438 nan 8.270 nan 0.000 0.446 144 F N 2.216 122.138 119.950 -0.046 0.000 2.134 144 F HA -0.069 4.458 4.527 0.000 0.000 0.299 144 F C 1.930 177.731 175.800 0.001 0.000 1.097 144 F CA 1.533 59.523 58.000 -0.017 0.000 1.264 144 F CB 0.023 39.004 39.000 -0.032 0.000 1.001 144 F HN -0.128 nan 8.300 nan 0.000 0.479 145 K N 0.377 120.846 120.400 0.114 0.000 2.057 145 K HA -0.148 4.172 4.320 0.000 0.000 0.207 145 K C 2.083 178.682 176.600 -0.003 0.000 1.049 145 K CA 1.988 58.291 56.287 0.027 0.000 0.931 145 K CB -0.343 32.226 32.500 0.116 0.000 0.714 145 K HN 0.360 nan 8.250 nan 0.000 0.440 146 I N 1.032 121.653 120.570 0.084 0.000 2.252 146 I HA -0.265 3.906 4.170 0.000 0.000 0.245 146 I C 2.096 178.263 176.117 0.084 0.000 1.102 146 I CA 1.107 62.521 61.300 0.189 0.000 1.385 146 I CB -0.125 38.090 38.000 0.358 0.000 1.064 146 I HN 0.109 nan 8.210 nan 0.000 0.414 147 L N -0.043 121.170 121.223 -0.016 0.000 2.141 147 L HA -0.161 4.180 4.340 0.000 0.000 0.209 147 L C 2.737 179.404 176.870 -0.339 0.000 1.094 147 L CA 0.919 55.653 54.840 -0.176 0.000 0.763 147 L CB -0.552 41.417 42.059 -0.150 0.000 0.908 147 L HN 0.223 nan 8.230 nan 0.000 0.437 148 R N 0.275 120.547 120.500 -0.380 0.000 2.073 148 R HA -0.159 4.182 4.340 0.000 0.000 0.234 148 R C 2.563 178.724 176.300 -0.231 0.000 1.134 148 R CA 1.992 57.843 56.100 -0.416 0.000 0.952 148 R CB -0.151 29.873 30.300 -0.460 0.000 0.850 148 R HN 0.453 nan 8.270 nan 0.000 0.433 149 S N 0.693 116.339 115.700 -0.089 0.000 2.414 149 S HA -0.071 4.399 4.470 0.000 0.000 0.227 149 S C 2.168 176.760 174.600 -0.013 0.000 1.022 149 S CA 0.373 58.600 58.200 0.044 0.000 0.958 149 S CB -0.447 62.866 63.200 0.189 0.000 0.797 149 S HN 0.299 nan 8.310 nan 0.000 0.493 150 L N 1.389 122.480 121.223 -0.220 0.000 2.043 150 L HA -0.214 4.126 4.340 0.000 0.000 0.212 150 L C 2.697 179.402 176.870 -0.276 0.000 1.075 150 L CA 2.130 56.651 54.840 -0.533 0.000 0.752 150 L CB -0.935 40.743 42.059 -0.636 0.000 0.891 150 L HN 0.454 nan 8.230 nan 0.000 0.432 151 Q N -0.791 118.821 119.800 -0.314 0.000 2.135 151 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 151 Q C 2.200 178.168 176.000 -0.054 0.000 0.981 151 Q CA 2.013 57.625 55.803 -0.318 0.000 0.856 151 Q CB -0.186 28.106 28.738 -0.743 0.000 0.902 151 Q HN 0.664 nan 8.270 nan 0.000 0.425 152 A N -0.026 122.789 122.820 -0.008 0.000 1.874 152 A HA -0.129 4.191 4.320 0.000 0.000 0.214 152 A C 1.823 179.468 177.584 0.102 0.000 1.189 152 A CA 0.759 52.845 52.037 0.081 0.000 0.615 152 A CB -0.706 18.356 19.000 0.103 0.000 0.830 152 A HN 0.457 nan 8.150 nan 0.000 0.443 153 F N 0.831 120.772 119.950 -0.014 0.000 2.095 153 F HA -0.178 4.350 4.527 0.000 0.000 0.298 153 F C 2.138 177.931 175.800 -0.012 0.000 1.104 153 F CA 2.202 60.204 58.000 0.004 0.000 1.232 153 F CB -0.262 38.737 39.000 -0.002 0.000 0.987 153 F HN 0.021 nan 8.300 nan 0.000 0.475 154 V N 0.339 120.260 119.914 0.012 0.000 2.667 154 V HA -0.198 3.922 4.120 0.000 0.000 0.252 154 V C 2.634 178.704 176.094 -0.040 0.000 1.065 154 V CA 1.381 63.659 62.300 -0.037 0.000 1.083 154 V CB -1.184 30.664 31.823 0.041 0.000 0.692 154 V HN 0.512 nan 8.190 nan 0.000 0.468 155 A N -0.096 122.727 122.820 0.004 0.000 1.902 155 A HA -0.143 4.177 4.320 0.000 0.000 0.217 155 A C 2.369 179.930 177.584 -0.038 0.000 1.181 155 A CA 2.025 54.083 52.037 0.034 0.000 0.623 155 A CB -0.551 18.507 19.000 0.096 0.000 0.818 155 A HN 0.338 nan 8.150 nan 0.000 0.443 156 V N -0.104 119.745 119.914 -0.107 0.000 2.307 156 V HA -0.221 3.899 4.120 0.000 0.000 0.245 156 V C 3.068 179.012 176.094 -0.249 0.000 1.045 156 V CA 1.800 64.004 62.300 -0.160 0.000 1.024 156 V CB -1.371 30.351 31.823 -0.169 0.000 0.651 156 V HN 0.614 nan 8.190 nan 0.000 0.449 157 A N 0.360 122.954 122.820 -0.378 0.000 1.884 157 A HA -0.267 4.054 4.320 0.000 0.000 0.219 157 A C 2.443 179.902 177.584 -0.208 0.000 1.197 157 A CA 2.706 54.502 52.037 -0.401 0.000 0.637 157 A CB -1.008 17.816 19.000 -0.294 0.000 0.827 157 A HN 0.616 nan 8.150 nan 0.000 0.450 158 A N -0.581 122.240 122.820 0.002 0.000 1.902 158 A HA -0.178 4.143 4.320 0.000 0.000 0.217 158 A C 2.241 179.878 177.584 0.088 0.000 1.181 158 A CA 1.577 53.694 52.037 0.133 0.000 0.623 158 A CB -0.490 18.576 19.000 0.111 0.000 0.818 158 A HN 0.582 nan 8.150 nan 0.000 0.443 159 R N -0.774 119.729 120.500 0.005 0.000 2.081 159 R HA -0.089 4.251 4.340 0.000 0.000 0.235 159 R C 2.051 178.354 176.300 0.004 0.000 1.131 159 R CA 1.427 57.529 56.100 0.003 0.000 0.960 159 R CB -0.666 29.611 30.300 -0.038 0.000 0.856 159 R HN 0.388 nan 8.270 nan 0.000 0.436 160 V N 0.626 120.474 119.914 -0.110 0.000 2.287 160 V HA -0.243 3.877 4.120 0.000 0.000 0.248 160 V C 1.913 178.020 176.094 0.022 0.000 1.053 160 V CA 1.848 64.062 62.300 -0.144 0.000 1.027 160 V CB -0.430 31.151 31.823 -0.403 0.000 0.646 160 V HN 0.158 nan 8.190 nan 0.000 0.447 161 F N 0.309 120.394 119.950 0.224 0.000 2.367 161 F HA 0.131 4.658 4.527 0.001 0.000 0.298 161 F C 2.269 178.209 175.800 0.233 0.000 1.094 161 F CA 0.675 58.873 58.000 0.330 0.000 1.409 161 F CB -1.123 38.013 39.000 0.226 0.000 1.064 161 F HN 0.082 nan 8.300 nan 0.000 0.528 162 A N -0.502 122.498 122.820 0.300 0.000 1.873 162 A HA -0.231 4.089 4.320 0.000 0.000 0.215 162 A C 2.032 179.685 177.584 0.116 0.000 1.186 162 A CA 1.955 54.102 52.037 0.182 0.000 0.616 162 A CB -1.102 17.979 19.000 0.135 0.000 0.823 162 A HN 0.425 nan 8.150 nan 0.000 0.442 163 H N -0.402 118.671 119.070 0.005 0.000 2.326 163 H HA 0.003 4.559 4.556 0.001 0.000 0.301 163 H C 2.207 177.411 175.328 -0.207 0.000 1.081 163 H CA 1.858 57.861 56.048 -0.074 0.000 1.334 163 H CB -0.579 29.143 29.762 -0.067 0.000 1.385 163 H HN 0.347 nan 8.280 nan 0.000 0.504 164 G N 0.015 108.635 108.800 -0.300 0.000 2.446 164 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 164 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 164 G C 1.935 176.241 174.900 -0.991 0.000 1.168 164 G CA 1.159 45.613 45.100 -1.078 0.000 0.771 164 G HN 0.608 nan 8.290 nan 0.000 0.551 165 A N 0.886 123.538 122.820 -0.281 0.000 1.940 165 A HA 0.240 4.560 4.320 0.000 0.000 0.219 165 A C 2.683 180.151 177.584 -0.194 0.000 1.176 165 A CA 2.393 54.373 52.037 -0.096 0.000 0.631 165 A CB -0.554 18.520 19.000 0.124 0.000 0.814 165 A HN 0.880 nan 8.150 nan 0.000 0.446 166 A N -1.557 121.129 122.820 -0.224 0.000 2.132 166 A HA 0.216 4.536 4.320 0.000 0.000 0.213 166 A C 1.995 179.421 177.584 -0.263 0.000 1.154 166 A CA 1.945 53.869 52.037 -0.189 0.000 0.753 166 A CB -0.305 18.622 19.000 -0.122 0.000 0.826 166 A HN 0.834 nan 8.150 nan 0.000 0.469 167 T N -5.561 108.741 114.554 -0.419 0.000 3.029 167 T HA 0.271 4.622 4.350 0.000 0.000 0.256 167 T C 0.744 175.225 174.700 -0.366 0.000 0.914 167 T CA 0.259 62.127 62.100 -0.386 0.000 0.880 167 T CB -0.065 68.485 68.868 -0.530 0.000 1.246 167 T HN 0.006 nan 8.240 nan 0.000 0.523 168 L N 1.712 122.610 121.223 -0.542 0.000 2.766 168 L HA 0.536 4.877 4.340 0.000 0.000 0.242 168 L C 0.779 177.348 176.870 -0.501 0.000 1.136 168 L CA 0.042 54.570 54.840 -0.521 0.000 0.933 168 L CB 0.870 42.503 42.059 -0.711 0.000 1.241 168 L HN 0.206 nan 8.230 nan 0.000 0.522 169 S N 0.578 115.991 115.700 -0.479 0.000 2.565 169 S HA 0.266 4.736 4.470 0.000 0.000 0.274 169 S C -1.294 173.171 174.600 -0.225 0.000 1.309 169 S CA -1.019 57.026 58.200 -0.259 0.000 1.043 169 S CB 0.841 63.959 63.200 -0.137 0.000 0.939 169 S HN 0.071 nan 8.310 nan 0.000 0.504 170 P HA -0.009 nan 4.420 nan 0.000 0.233 170 P C -0.005 176.921 177.300 -0.623 0.000 1.167 170 P CA 0.575 63.506 63.100 -0.281 0.000 0.770 170 P CB -0.087 31.530 31.700 -0.138 0.000 0.837 171 H N 0.544 119.312 119.070 -0.502 0.000 2.771 171 H HA 0.102 4.658 4.556 0.000 0.000 0.364 171 H C 0.596 175.370 175.328 -0.924 0.000 1.133 171 H CA 0.582 56.273 56.048 -0.594 0.000 1.423 171 H CB 0.475 29.951 29.762 -0.477 0.000 1.425 171 H HN 0.236 nan 8.280 nan 0.000 0.606 172 H N 2.046 120.967 119.070 -0.247 0.000 2.924 172 H HA 0.093 4.650 4.556 0.000 0.000 0.229 172 H C 0.239 175.495 175.328 -0.120 0.000 1.345 172 H CA -0.311 55.639 56.048 -0.164 0.000 1.044 172 H CB -0.023 29.696 29.762 -0.071 0.000 2.221 172 H HN 0.727 nan 8.280 nan 0.000 0.574 173 H N 0.000 119.132 119.070 0.103 0.000 2.539 173 H HA 0.000 4.556 4.556 0.000 0.000 0.296 173 H CA 0.000 56.081 56.048 0.056 0.000 1.023 173 H CB 0.000 29.765 29.762 0.006 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496