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 1bb6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYDRcELAR ALKASGMDGY AGNSLPNWVc LSKWESSYNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RYWcDDGRTP GAKNVcGIRc SQLLTDDLTV AIRcAKRVVL DATA SEQUENCE DPNGIGAWVA WRLHcQNQDL RSYVAGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.046 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 2 V N 4.870 124.781 119.914 -0.005 0.000 2.334 2 V HA 0.286 4.406 4.120 -0.000 0.000 0.267 2 V C -0.505 175.595 176.094 0.011 0.000 1.040 2 V CA -0.546 61.792 62.300 0.064 0.000 0.866 2 V CB -0.095 31.756 31.823 0.046 0.000 1.019 2 V HN 0.558 nan 8.190 nan 0.000 0.468 3 Y N 2.562 122.866 120.300 0.007 0.000 2.397 3 Y HA 0.221 4.771 4.550 -0.001 0.000 0.335 3 Y C 0.770 176.565 175.900 -0.174 0.000 1.213 3 Y CA -0.174 57.883 58.100 -0.070 0.000 1.391 3 Y CB 0.626 39.036 38.460 -0.084 0.000 1.293 3 Y HN 0.746 nan 8.280 nan 0.000 0.557 4 D N 1.646 121.994 120.400 -0.087 0.000 2.304 4 D HA 0.134 4.774 4.640 -0.000 0.000 0.250 4 D C 1.314 177.412 176.300 -0.337 0.000 1.107 4 D CA -0.348 53.544 54.000 -0.180 0.000 0.885 4 D CB 0.872 41.602 40.800 -0.117 0.000 1.192 4 D HN 0.555 nan 8.370 nan 0.000 0.436 5 R N 2.633 122.813 120.500 -0.534 0.000 2.134 5 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 5 R C 1.379 177.536 176.300 -0.238 0.000 1.143 5 R CA 2.161 57.905 56.100 -0.593 0.000 0.957 5 R CB -0.630 29.490 30.300 -0.300 0.000 0.867 5 R HN 0.661 nan 8.270 nan 0.000 0.441 6 c N 0.237 118.759 118.600 -0.129 0.000 2.464 6 c HA 0.025 4.595 4.570 -0.000 0.000 0.278 6 c C 2.472 176.545 174.090 -0.027 0.000 1.375 6 c CA 0.480 56.778 56.329 -0.051 0.000 1.761 6 c CB -0.623 41.867 42.510 -0.033 0.000 1.944 6 c HN 0.645 nan 8.230 nan 0.000 0.509 7 E N 0.669 120.854 120.200 -0.026 0.000 2.106 7 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 7 E C 2.047 178.722 176.600 0.125 0.000 0.984 7 E CA 0.990 57.419 56.400 0.048 0.000 0.806 7 E CB -0.114 29.607 29.700 0.035 0.000 0.750 7 E HN 0.523 nan 8.360 nan 0.000 0.458 8 L N 0.883 122.150 121.223 0.072 0.000 2.027 8 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 8 L C 2.336 179.183 176.870 -0.039 0.000 1.074 8 L CA 2.094 56.904 54.840 -0.050 0.000 0.745 8 L CB -0.746 41.223 42.059 -0.151 0.000 0.898 8 L HN 0.151 nan 8.230 nan 0.000 0.433 9 A N -0.140 122.674 122.820 -0.011 0.000 1.892 9 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 9 A C 2.418 180.013 177.584 0.019 0.000 1.188 9 A CA 2.145 54.197 52.037 0.026 0.000 0.631 9 A CB -0.640 18.384 19.000 0.039 0.000 0.822 9 A HN 0.534 nan 8.150 nan 0.000 0.447 10 R N -0.815 119.695 120.500 0.016 0.000 2.092 10 R HA -0.043 4.296 4.340 -0.000 0.000 0.231 10 R C 2.465 178.770 176.300 0.008 0.000 1.119 10 R CA 1.148 57.257 56.100 0.016 0.000 0.970 10 R CB -0.447 29.864 30.300 0.019 0.000 0.864 10 R HN 0.532 nan 8.270 nan 0.000 0.440 11 A N 1.219 124.043 122.820 0.006 0.000 1.930 11 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 11 A C 2.170 179.722 177.584 -0.054 0.000 1.175 11 A CA 0.947 52.976 52.037 -0.014 0.000 0.627 11 A CB -0.349 18.646 19.000 -0.009 0.000 0.815 11 A HN 0.139 nan 8.150 nan 0.000 0.443 12 L N -0.987 120.198 121.223 -0.062 0.000 2.072 12 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 12 L C 2.554 179.379 176.870 -0.075 0.000 1.079 12 L CA 1.601 56.385 54.840 -0.093 0.000 0.752 12 L CB -0.412 41.606 42.059 -0.068 0.000 0.906 12 L HN 0.308 nan 8.230 nan 0.000 0.436 13 K N 1.169 121.555 120.400 -0.023 0.000 2.057 13 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 13 K C 2.004 178.595 176.600 -0.015 0.000 1.049 13 K CA 1.713 57.999 56.287 -0.003 0.000 0.931 13 K CB -0.399 32.113 32.500 0.019 0.000 0.714 13 K HN 0.204 nan 8.250 nan 0.000 0.440 14 A N -0.432 122.377 122.820 -0.019 0.000 2.015 14 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 14 A C 1.933 179.496 177.584 -0.035 0.000 1.163 14 A CA 1.844 53.870 52.037 -0.019 0.000 0.646 14 A CB -0.384 18.609 19.000 -0.012 0.000 0.806 14 A HN 0.323 nan 8.150 nan 0.000 0.448 15 S N -1.627 114.035 115.700 -0.064 0.000 2.575 15 S HA 0.374 4.844 4.470 -0.000 0.000 0.215 15 S C 1.262 175.796 174.600 -0.109 0.000 0.966 15 S CA 0.635 58.778 58.200 -0.095 0.000 0.911 15 S CB 0.157 63.275 63.200 -0.138 0.000 0.780 15 S HN 1.576 nan 8.310 nan 0.000 0.514 16 G N 1.716 110.474 108.800 -0.069 0.000 2.137 16 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 16 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 16 G C 0.661 175.548 174.900 -0.021 0.000 1.002 16 G CA 0.328 45.417 45.100 -0.018 0.000 0.702 16 G HN 0.370 nan 8.290 nan 0.000 0.515 17 M N 0.213 119.725 119.600 -0.148 0.000 2.492 17 M HA 0.107 4.587 4.480 -0.000 0.000 0.262 17 M C 0.894 177.204 176.300 0.017 0.000 1.090 17 M CA 0.494 55.614 55.300 -0.300 0.000 1.110 17 M CB -0.454 31.726 32.600 -0.699 0.000 1.407 17 M HN 0.285 nan 8.290 nan 0.000 0.470 18 D N 1.006 121.455 120.400 0.082 0.000 2.359 18 D HA 0.356 4.996 4.640 -0.000 0.000 0.250 18 D C 1.082 177.476 176.300 0.158 0.000 1.264 18 D CA 0.992 55.087 54.000 0.158 0.000 0.911 18 D CB 0.034 40.898 40.800 0.105 0.000 1.056 18 D HN 0.534 nan 8.370 nan 0.000 0.499 19 G N 3.556 112.483 108.800 0.211 0.000 2.159 19 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.227 19 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.227 19 G C 0.198 175.180 174.900 0.136 0.000 0.986 19 G CA -0.129 45.054 45.100 0.138 0.000 0.651 19 G HN 0.550 nan 8.290 nan 0.000 0.523 20 Y N 1.165 121.558 120.300 0.154 0.000 2.713 20 Y HA 0.295 4.845 4.550 -0.001 0.000 0.341 20 Y C 1.324 177.315 175.900 0.151 0.000 1.167 20 Y CA 1.042 59.210 58.100 0.115 0.000 1.503 20 Y CB 0.138 38.619 38.460 0.036 0.000 1.199 20 Y HN 1.660 nan 8.280 nan 0.000 0.525 21 A N 4.059 126.661 122.820 -0.363 0.000 2.860 21 A HA -0.124 4.196 4.320 -0.000 0.000 0.267 21 A C 1.517 179.064 177.584 -0.061 0.000 1.421 21 A CA 1.257 53.178 52.037 -0.193 0.000 0.831 21 A CB -2.225 16.753 19.000 -0.038 0.000 1.041 21 A HN 2.356 nan 8.150 nan 0.000 0.623 22 G N -2.064 106.714 108.800 -0.038 0.000 2.136 22 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 22 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 22 G C -0.307 174.595 174.900 0.002 0.000 0.989 22 G CA 0.560 45.652 45.100 -0.013 0.000 0.682 22 G HN 1.505 nan 8.290 nan 0.000 0.522 23 N N 1.197 119.924 118.700 0.044 0.000 2.546 23 N HA 0.523 5.263 4.740 -0.000 0.000 0.238 23 N C 0.394 175.970 175.510 0.110 0.000 0.984 23 N CA 0.120 53.152 53.050 -0.030 0.000 0.935 23 N CB 1.281 39.600 38.487 -0.280 0.000 1.122 23 N HN 0.468 nan 8.380 nan 0.000 0.510 24 S N 1.373 117.117 115.700 0.074 0.000 2.580 24 S HA 0.001 4.471 4.470 -0.000 0.000 0.266 24 S C 1.300 176.023 174.600 0.204 0.000 1.354 24 S CA -0.678 57.603 58.200 0.135 0.000 1.008 24 S CB 0.641 63.900 63.200 0.098 0.000 0.898 24 S HN 0.464 nan 8.310 nan 0.000 0.555 25 L N 2.000 123.369 121.223 0.244 0.000 2.013 25 L HA 0.031 4.370 4.340 -0.000 0.000 0.212 25 L C -0.957 176.062 176.870 0.248 0.000 1.073 25 L CA 2.015 57.031 54.840 0.292 0.000 0.753 25 L CB -1.803 40.366 42.059 0.183 0.000 0.890 25 L HN 0.587 nan 8.230 nan 0.000 0.432 26 P HA -0.130 nan 4.420 nan 0.000 0.221 26 P C 1.115 178.455 177.300 0.067 0.000 1.145 26 P CA 1.329 64.523 63.100 0.156 0.000 0.795 26 P CB -0.265 31.539 31.700 0.172 0.000 0.775 27 N N -1.429 117.291 118.700 0.033 0.000 2.106 27 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 27 N C 1.658 177.096 175.510 -0.121 0.000 1.029 27 N CA 1.212 54.241 53.050 -0.034 0.000 0.848 27 N CB -0.574 37.817 38.487 -0.160 0.000 1.007 27 N HN 0.309 nan 8.380 nan 0.000 0.423 28 W N 1.141 122.436 121.300 -0.007 0.000 2.388 28 W HA -0.017 4.643 4.660 -0.000 0.000 0.294 28 W C 2.283 178.820 176.519 0.029 0.000 1.212 28 W CA 0.001 57.322 57.345 -0.039 0.000 1.271 28 W CB -0.622 28.814 29.460 -0.041 0.000 1.126 28 W HN -0.182 nan 8.180 nan 0.000 0.535 29 V N -0.394 119.662 119.914 0.237 0.000 2.379 29 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 29 V C 2.200 178.304 176.094 0.016 0.000 1.044 29 V CA 1.695 64.113 62.300 0.198 0.000 1.036 29 V CB -1.229 30.732 31.823 0.230 0.000 0.664 29 V HN 0.421 nan 8.190 nan 0.000 0.453 30 c N 1.080 119.512 118.600 -0.281 0.000 2.413 30 c HA -0.148 4.422 4.570 -0.000 0.000 0.276 30 c C 2.751 176.812 174.090 -0.048 0.000 1.236 30 c CA 1.558 57.532 56.329 -0.592 0.000 1.735 30 c CB -1.089 40.985 42.510 -0.726 0.000 2.031 30 c HN 0.679 nan 8.230 nan 0.000 0.474 31 L N 1.377 122.631 121.223 0.051 0.000 2.141 31 L HA 0.067 4.406 4.340 -0.000 0.000 0.209 31 L C 2.243 179.150 176.870 0.063 0.000 1.094 31 L CA 2.603 57.513 54.840 0.116 0.000 0.763 31 L CB -1.408 40.655 42.059 0.008 0.000 0.908 31 L HN 0.240 nan 8.230 nan 0.000 0.437 32 S N -0.029 115.687 115.700 0.027 0.000 2.383 32 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 32 S C 1.887 176.279 174.600 -0.347 0.000 1.026 32 S CA 1.359 59.503 58.200 -0.093 0.000 0.981 32 S CB -0.395 62.779 63.200 -0.043 0.000 0.818 32 S HN 0.550 nan 8.310 nan 0.000 0.472 33 K N 0.266 120.368 120.400 -0.496 0.000 1.991 33 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 33 K C 1.677 177.860 176.600 -0.695 0.000 1.049 33 K CA 1.618 57.334 56.287 -0.951 0.000 0.932 33 K CB -0.239 31.834 32.500 -0.713 0.000 0.717 33 K HN 0.454 nan 8.250 nan 0.000 0.441 34 W N 1.134 122.286 121.300 -0.246 0.000 2.584 34 W HA 0.004 4.664 4.660 -0.000 0.000 0.264 34 W C 2.225 178.687 176.519 -0.096 0.000 1.264 34 W CA -0.152 57.071 57.345 -0.203 0.000 1.306 34 W CB 0.251 29.575 29.460 -0.226 0.000 1.110 34 W HN 0.165 nan 8.180 nan 0.000 0.606 35 E N -0.293 119.978 120.200 0.117 0.000 2.060 35 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 35 E C 1.952 178.577 176.600 0.041 0.000 0.974 35 E CA 1.724 58.204 56.400 0.133 0.000 0.808 35 E CB -0.284 29.520 29.700 0.173 0.000 0.768 35 E HN 0.289 nan 8.360 nan 0.000 0.453 36 S N -1.705 113.956 115.700 -0.067 0.000 2.787 36 S HA 0.162 4.632 4.470 -0.000 0.000 0.255 36 S C 0.424 174.933 174.600 -0.151 0.000 1.051 36 S CA 0.173 58.323 58.200 -0.082 0.000 1.124 36 S CB 0.773 63.930 63.200 -0.071 0.000 1.104 36 S HN -0.053 nan 8.310 nan 0.000 0.623 37 S N 1.141 116.651 115.700 -0.316 0.000 3.812 37 S HA -0.187 4.283 4.470 -0.000 0.000 0.341 37 S C -0.207 174.247 174.600 -0.243 0.000 1.057 37 S CA 0.628 58.592 58.200 -0.394 0.000 1.015 37 S CB -2.395 60.686 63.200 -0.200 0.000 0.893 37 S HN 0.929 nan 8.310 nan 0.000 0.476 38 Y N -2.518 117.741 120.300 -0.067 0.000 4.324 38 Y HA -0.241 4.309 4.550 -0.000 0.000 0.224 38 Y C 0.542 176.451 175.900 0.015 0.000 1.113 38 Y CA 0.787 58.864 58.100 -0.038 0.000 1.887 38 Y CB -2.015 36.454 38.460 0.016 0.000 1.602 38 Y HN 0.653 nan 8.280 nan 0.000 0.654 39 N N 0.661 119.410 118.700 0.081 0.000 2.437 39 N HA 0.256 4.995 4.740 -0.000 0.000 0.259 39 N C 1.009 176.546 175.510 0.045 0.000 0.983 39 N CA 0.347 53.444 53.050 0.078 0.000 0.937 39 N CB 1.148 39.660 38.487 0.042 0.000 1.122 39 N HN 0.219 nan 8.380 nan 0.000 0.499 40 T N 0.770 115.372 114.554 0.079 0.000 2.962 40 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 40 T C 0.863 175.599 174.700 0.060 0.000 1.088 40 T CA 1.224 63.354 62.100 0.049 0.000 1.127 40 T CB -0.115 68.808 68.868 0.093 0.000 0.883 40 T HN 0.599 nan 8.240 nan 0.000 0.493 41 Q N 0.878 120.715 119.800 0.061 0.000 2.222 41 Q HA 0.507 4.847 4.340 -0.000 0.000 0.206 41 Q C 0.463 176.492 176.000 0.049 0.000 0.877 41 Q CA -0.391 55.449 55.803 0.062 0.000 0.958 41 Q CB 0.333 29.102 28.738 0.051 0.000 1.075 41 Q HN 0.677 nan 8.270 nan 0.000 0.483 42 A N 1.549 124.392 122.820 0.037 0.000 2.401 42 A HA 0.405 4.725 4.320 -0.000 0.000 0.259 42 A C 0.327 177.911 177.584 -0.000 0.000 1.103 42 A CA -0.002 52.044 52.037 0.016 0.000 0.789 42 A CB 0.307 19.312 19.000 0.008 0.000 1.035 42 A HN 0.213 nan 8.150 nan 0.000 0.491 43 T N -0.202 114.325 114.554 -0.045 0.000 2.909 43 T HA 0.659 5.008 4.350 -0.000 0.000 0.299 43 T C -0.929 173.701 174.700 -0.117 0.000 1.073 43 T CA -0.849 61.160 62.100 -0.152 0.000 0.999 43 T CB 1.542 70.287 68.868 -0.206 0.000 1.098 43 T HN 0.668 nan 8.240 nan 0.000 0.477 44 N N 0.284 118.888 118.700 -0.161 0.000 2.542 44 N HA 0.418 5.157 4.740 -0.000 0.000 0.288 44 N C -1.167 174.286 175.510 -0.094 0.000 1.115 44 N CA -0.587 52.413 53.050 -0.083 0.000 0.924 44 N CB 1.951 40.425 38.487 -0.021 0.000 1.526 44 N HN 0.740 nan 8.380 nan 0.000 0.515 45 R N 2.100 122.560 120.500 -0.065 0.000 2.441 45 R HA 0.442 4.782 4.340 -0.000 0.000 0.284 45 R C -0.678 175.615 176.300 -0.011 0.000 1.070 45 R CA -0.110 55.964 56.100 -0.043 0.000 1.047 45 R CB 0.340 30.624 30.300 -0.027 0.000 1.016 45 R HN 0.660 nan 8.270 nan 0.000 0.477 46 N N -0.258 118.442 118.700 0.001 0.000 2.459 46 N HA 0.180 4.919 4.740 -0.000 0.000 0.288 46 N C 0.572 176.089 175.510 0.012 0.000 1.186 46 N CA -0.271 52.788 53.050 0.015 0.000 0.917 46 N CB 1.573 40.077 38.487 0.028 0.000 1.219 46 N HN 0.747 nan 8.380 nan 0.000 0.525 47 T N -2.159 112.404 114.554 0.014 0.000 2.684 47 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 47 T C 1.150 175.854 174.700 0.006 0.000 1.036 47 T CA 1.587 63.694 62.100 0.011 0.000 1.148 47 T CB -0.485 68.391 68.868 0.013 0.000 0.863 47 T HN 0.724 nan 8.240 nan 0.000 0.436 48 D N 1.690 122.093 120.400 0.006 0.000 2.358 48 D HA 0.157 4.797 4.640 -0.000 0.000 0.241 48 D C 1.610 177.905 176.300 -0.009 0.000 1.094 48 D CA 0.746 54.743 54.000 -0.004 0.000 0.907 48 D CB -0.958 39.838 40.800 -0.007 0.000 0.893 48 D HN 0.772 nan 8.370 nan 0.000 0.528 49 G N 0.095 108.894 108.800 -0.002 0.000 2.199 49 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 49 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 49 G C 0.411 175.317 174.900 0.010 0.000 0.982 49 G CA 0.531 45.632 45.100 0.001 0.000 0.632 49 G HN 0.857 nan 8.290 nan 0.000 0.529 50 S N -0.431 115.274 115.700 0.008 0.000 2.652 50 S HA 0.796 5.265 4.470 -0.000 0.000 0.270 50 S C -0.063 174.560 174.600 0.038 0.000 1.243 50 S CA 0.625 58.844 58.200 0.031 0.000 0.999 50 S CB 2.262 65.470 63.200 0.012 0.000 0.973 50 S HN 0.677 nan 8.310 nan 0.000 0.544 51 T N 1.583 116.182 114.554 0.075 0.000 2.900 51 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 51 T C -1.579 173.074 174.700 -0.080 0.000 1.044 51 T CA -0.747 61.305 62.100 -0.080 0.000 0.995 51 T CB 1.399 70.115 68.868 -0.255 0.000 1.072 51 T HN 0.650 nan 8.240 nan 0.000 0.473 52 D N 1.452 121.752 120.400 -0.167 0.000 2.177 52 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 52 D C -0.981 175.214 176.300 -0.176 0.000 1.063 52 D CA -0.022 53.978 54.000 -0.001 0.000 0.867 52 D CB 1.158 42.004 40.800 0.077 0.000 1.168 52 D HN 0.432 nan 8.370 nan 0.000 0.445 53 Y N 0.323 120.708 120.300 0.141 0.000 2.361 53 Y HA 0.491 5.041 4.550 -0.001 0.000 0.337 53 Y C 1.115 177.088 175.900 0.123 0.000 0.965 53 Y CA -0.359 57.812 58.100 0.118 0.000 1.091 53 Y CB 2.105 40.632 38.460 0.112 0.000 1.182 53 Y HN 0.662 nan 8.280 nan 0.000 0.450 54 G N 2.079 111.006 108.800 0.211 0.000 2.584 54 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.229 54 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.229 54 G C 0.665 175.582 174.900 0.028 0.000 1.320 54 G CA 0.024 45.193 45.100 0.114 0.000 0.891 54 G HN 0.784 nan 8.290 nan 0.000 0.573 55 I N -0.527 119.971 120.570 -0.120 0.000 2.361 55 I HA 0.027 4.197 4.170 -0.000 0.000 0.251 55 I C 2.021 177.924 176.117 -0.357 0.000 1.133 55 I CA 1.715 62.818 61.300 -0.329 0.000 1.413 55 I CB -0.140 37.516 38.000 -0.574 0.000 1.073 55 I HN 0.365 nan 8.210 nan 0.000 0.424 56 F N 0.208 120.207 119.950 0.083 0.000 2.695 56 F HA 0.217 4.744 4.527 -0.001 0.000 0.303 56 F C 0.716 176.724 175.800 0.348 0.000 1.091 56 F CA -0.444 57.633 58.000 0.129 0.000 1.300 56 F CB -0.260 38.822 39.000 0.137 0.000 1.071 56 F HN -0.051 nan 8.300 nan 0.000 0.578 57 Q N 1.442 121.469 119.800 0.379 0.000 2.447 57 Q HA -0.206 4.133 4.340 -0.000 0.000 0.348 57 Q C -0.269 175.966 176.000 0.392 0.000 1.421 57 Q CA 0.606 56.609 55.803 0.333 0.000 0.978 57 Q CB -1.637 27.267 28.738 0.276 0.000 1.191 57 Q HN 0.474 nan 8.270 nan 0.000 0.371 58 I N 1.174 121.980 120.570 0.394 0.000 2.416 58 I HA 0.078 4.248 4.170 -0.000 0.000 0.288 58 I C 1.296 177.652 176.117 0.399 0.000 1.051 58 I CA -0.077 61.423 61.300 0.333 0.000 1.375 58 I CB 0.557 38.725 38.000 0.281 0.000 1.407 58 I HN 0.199 nan 8.210 nan 0.000 0.516 59 N N 4.023 122.981 118.700 0.430 0.000 2.520 59 N HA -0.014 4.726 4.740 -0.000 0.000 0.273 59 N C 1.020 176.776 175.510 0.409 0.000 1.155 59 N CA -0.034 53.264 53.050 0.413 0.000 0.967 59 N CB 1.168 39.895 38.487 0.400 0.000 1.092 59 N HN 0.715 nan 8.380 nan 0.000 0.457 60 S N 3.156 119.039 115.700 0.306 0.000 2.561 60 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 60 S C 1.676 176.275 174.600 -0.000 0.000 0.977 60 S CA 0.195 58.510 58.200 0.192 0.000 0.926 60 S CB 0.072 63.437 63.200 0.275 0.000 0.769 60 S HN 0.714 nan 8.310 nan 0.000 0.533 61 R N 0.135 120.555 120.500 -0.133 0.000 2.093 61 R HA 0.018 4.357 4.340 -0.000 0.000 0.224 61 R C 1.186 177.082 176.300 -0.674 0.000 1.101 61 R CA 1.437 57.263 56.100 -0.456 0.000 0.979 61 R CB -0.186 29.709 30.300 -0.675 0.000 0.877 61 R HN 0.577 nan 8.270 nan 0.000 0.441 62 Y N -2.954 117.154 120.300 -0.320 0.000 2.581 62 Y HA 0.189 4.739 4.550 -0.001 0.000 0.271 62 Y C 1.252 176.735 175.900 -0.696 0.000 1.100 62 Y CA -0.336 57.356 58.100 -0.679 0.000 1.281 62 Y CB -0.046 37.628 38.460 -1.310 0.000 1.237 62 Y HN 0.020 nan 8.280 nan 0.000 0.514 63 W N -0.051 121.346 121.300 0.162 0.000 2.683 63 W HA 0.286 4.946 4.660 -0.000 0.000 0.267 63 W C 0.528 177.073 176.519 0.043 0.000 1.243 63 W CA -0.102 57.298 57.345 0.092 0.000 1.380 63 W CB 0.068 29.586 29.460 0.096 0.000 1.063 63 W HN -0.005 nan 8.180 nan 0.000 0.599 64 c N -0.760 117.955 118.600 0.192 0.000 3.154 64 c HA 0.657 5.226 4.570 -0.000 0.000 0.312 64 c C -0.864 173.222 174.090 -0.007 0.000 1.349 64 c CA -1.136 55.235 56.329 0.070 0.000 1.518 64 c CB 1.363 43.887 42.510 0.024 0.000 1.934 64 c HN 0.153 nan 8.230 nan 0.000 0.462 65 D N 0.343 120.717 120.400 -0.042 0.000 2.233 65 D HA 0.484 5.124 4.640 -0.000 0.000 0.240 65 D C 0.152 176.400 176.300 -0.086 0.000 1.074 65 D CA -0.007 53.963 54.000 -0.050 0.000 0.838 65 D CB 1.108 41.888 40.800 -0.033 0.000 1.124 65 D HN 0.754 nan 8.370 nan 0.000 0.475 66 D N 2.299 122.663 120.400 -0.060 0.000 2.500 66 D HA 0.151 4.791 4.640 -0.000 0.000 0.217 66 D C 1.423 177.726 176.300 0.005 0.000 1.159 66 D CA 0.241 54.212 54.000 -0.049 0.000 0.828 66 D CB -0.159 40.639 40.800 -0.003 0.000 1.039 66 D HN 0.640 nan 8.370 nan 0.000 0.512 67 G N 2.119 110.918 108.800 -0.003 0.000 2.180 67 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.263 67 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.263 67 G C 0.885 175.792 174.900 0.011 0.000 0.989 67 G CA 0.876 45.977 45.100 0.002 0.000 0.692 67 G HN 0.665 nan 8.290 nan 0.000 0.526 68 R N -1.351 119.163 120.500 0.023 0.000 2.549 68 R HA 0.408 4.748 4.340 -0.000 0.000 0.399 68 R C -0.017 176.294 176.300 0.018 0.000 0.964 68 R CA 0.430 56.544 56.100 0.024 0.000 1.173 68 R CB -0.385 29.937 30.300 0.037 0.000 1.535 68 R HN 0.169 nan 8.270 nan 0.000 0.551 69 T N 3.542 118.101 114.554 0.009 0.000 2.758 69 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 69 T C -2.552 172.126 174.700 -0.036 0.000 0.981 69 T CA -1.511 60.582 62.100 -0.011 0.000 0.965 69 T CB 1.722 70.582 68.868 -0.014 0.000 0.927 69 T HN 0.084 nan 8.240 nan 0.000 0.448 70 P HA 0.310 nan 4.420 nan 0.000 0.276 70 P C 0.608 177.864 177.300 -0.073 0.000 1.243 70 P CA 0.046 63.118 63.100 -0.046 0.000 0.768 70 P CB 0.455 32.135 31.700 -0.035 0.000 0.856 71 G N 2.394 111.151 108.800 -0.071 0.000 2.370 71 G HA2 0.034 3.994 3.960 -0.000 0.000 0.295 71 G HA3 0.034 3.994 3.960 -0.000 0.000 0.295 71 G C 0.175 174.995 174.900 -0.134 0.000 1.045 71 G CA -0.062 44.986 45.100 -0.087 0.000 1.199 71 G HN 0.860 nan 8.290 nan 0.000 0.513 72 A N -0.020 122.726 122.820 -0.123 0.000 2.306 72 A HA 0.873 5.193 4.320 -0.000 0.000 0.330 72 A C 0.979 178.481 177.584 -0.135 0.000 1.146 72 A CA -0.173 51.766 52.037 -0.164 0.000 0.827 72 A CB 1.007 19.935 19.000 -0.121 0.000 1.178 72 A HN 0.444 nan 8.150 nan 0.000 0.490 73 K N 0.415 120.718 120.400 -0.161 0.000 2.367 73 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 73 K C 0.033 176.583 176.600 -0.084 0.000 1.060 73 K CA 0.119 56.338 56.287 -0.115 0.000 1.022 73 K CB 0.232 32.658 32.500 -0.124 0.000 0.894 73 K HN 0.720 nan 8.250 nan 0.000 0.540 74 N N 1.644 120.300 118.700 -0.074 0.000 2.650 74 N HA -0.165 4.574 4.740 -0.000 0.000 0.272 74 N C 0.295 175.814 175.510 0.016 0.000 1.058 74 N CA 0.136 53.180 53.050 -0.010 0.000 0.765 74 N CB -1.037 37.445 38.487 -0.009 0.000 0.902 74 N HN -0.038 nan 8.380 nan 0.000 0.551 75 V N -0.249 119.677 119.914 0.021 0.000 2.667 75 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 75 V C 2.227 178.426 176.094 0.175 0.000 1.065 75 V CA 1.663 64.007 62.300 0.073 0.000 1.083 75 V CB -0.175 31.642 31.823 -0.011 0.000 0.692 75 V HN 0.783 nan 8.190 nan 0.000 0.468 76 c N 0.412 119.154 118.600 0.236 0.000 2.539 76 c HA 0.338 4.907 4.570 -0.000 0.000 0.268 76 c C 1.956 176.107 174.090 0.101 0.000 1.395 76 c CA 0.340 56.780 56.329 0.186 0.000 1.757 76 c CB -1.224 41.408 42.510 0.204 0.000 1.851 76 c HN 0.804 nan 8.230 nan 0.000 0.545 77 G N 1.673 110.521 108.800 0.079 0.000 2.246 77 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 77 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 77 G C -0.169 174.749 174.900 0.031 0.000 1.055 77 G CA 0.738 45.864 45.100 0.043 0.000 0.851 77 G HN 0.754 nan 8.290 nan 0.000 0.500 78 I N -4.322 116.267 120.570 0.032 0.000 3.145 78 I HA 0.848 5.018 4.170 -0.000 0.000 0.313 78 I C 0.053 176.162 176.117 -0.013 0.000 1.122 78 I CA -1.968 59.340 61.300 0.012 0.000 0.987 78 I CB 1.444 39.456 38.000 0.020 0.000 1.236 78 I HN -0.160 nan 8.210 nan 0.000 0.453 79 R N 1.003 121.484 120.500 -0.032 0.000 2.410 79 R HA 0.312 4.652 4.340 -0.000 0.000 0.288 79 R C 0.413 176.638 176.300 -0.126 0.000 1.051 79 R CA -0.508 55.551 56.100 -0.068 0.000 1.021 79 R CB 1.131 31.399 30.300 -0.054 0.000 1.032 79 R HN 0.894 nan 8.270 nan 0.000 0.481 80 c N 0.686 119.131 118.600 -0.258 0.000 2.435 80 c HA -0.135 4.435 4.570 -0.000 0.000 0.279 80 c C 2.722 176.592 174.090 -0.368 0.000 1.321 80 c CA 1.349 57.372 56.329 -0.510 0.000 1.752 80 c CB -0.901 40.831 42.510 -1.297 0.000 1.959 80 c HN 0.926 nan 8.230 nan 0.000 0.500 81 S N 0.995 116.562 115.700 -0.222 0.000 2.402 81 S HA -0.311 4.159 4.470 -0.000 0.000 0.233 81 S C 1.561 176.152 174.600 -0.014 0.000 1.030 81 S CA 1.616 59.780 58.200 -0.060 0.000 1.003 81 S CB -0.709 62.475 63.200 -0.027 0.000 0.813 81 S HN 0.776 nan 8.310 nan 0.000 0.477 82 Q N 0.326 120.110 119.800 -0.027 0.000 2.436 82 Q HA 0.222 4.562 4.340 -0.000 0.000 0.209 82 Q C 1.619 177.636 176.000 0.028 0.000 0.965 82 Q CA 0.686 56.491 55.803 0.004 0.000 0.910 82 Q CB -0.310 28.428 28.738 0.000 0.000 0.980 82 Q HN 0.615 nan 8.270 nan 0.000 0.491 83 L N -0.259 120.987 121.223 0.038 0.000 2.592 83 L HA 0.060 4.399 4.340 -0.000 0.000 0.227 83 L C 1.269 178.202 176.870 0.105 0.000 1.127 83 L CA 0.185 55.078 54.840 0.088 0.000 0.884 83 L CB 0.261 42.399 42.059 0.132 0.000 1.065 83 L HN 0.209 nan 8.230 nan 0.000 0.457 84 L N -0.742 120.540 121.223 0.098 0.000 2.640 84 L HA 0.136 4.475 4.340 -0.000 0.000 0.230 84 L C 1.157 178.071 176.870 0.075 0.000 1.123 84 L CA -0.164 54.737 54.840 0.101 0.000 0.900 84 L CB -0.261 41.874 42.059 0.128 0.000 1.146 84 L HN 0.235 nan 8.230 nan 0.000 0.484 85 T N -4.253 110.339 114.554 0.063 0.000 2.860 85 T HA 0.053 4.403 4.350 -0.000 0.000 0.299 85 T C 0.834 175.580 174.700 0.076 0.000 1.045 85 T CA -0.554 61.581 62.100 0.057 0.000 1.071 85 T CB 1.288 70.183 68.868 0.044 0.000 0.985 85 T HN -0.013 nan 8.240 nan 0.000 0.537 86 D N 0.233 120.681 120.400 0.079 0.000 2.219 86 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 86 D C 0.471 176.872 176.300 0.167 0.000 0.970 86 D CA 0.963 55.036 54.000 0.122 0.000 0.851 86 D CB -0.261 40.570 40.800 0.051 0.000 0.943 86 D HN 0.801 nan 8.370 nan 0.000 0.488 87 D N 0.120 120.579 120.400 0.098 0.000 2.317 87 D HA 0.030 4.670 4.640 -0.000 0.000 0.252 87 D C 0.703 177.033 176.300 0.051 0.000 1.174 87 D CA -0.377 53.669 54.000 0.077 0.000 0.866 87 D CB 0.765 41.593 40.800 0.046 0.000 1.127 87 D HN -0.268 nan 8.370 nan 0.000 0.467 88 L N 3.499 124.738 121.223 0.027 0.000 2.554 88 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 88 L C 2.187 179.054 176.870 -0.006 0.000 1.137 88 L CA 0.768 55.597 54.840 -0.019 0.000 0.863 88 L CB -0.916 41.081 42.059 -0.104 0.000 0.985 88 L HN 0.567 nan 8.230 nan 0.000 0.451 89 T N -0.930 113.621 114.554 -0.005 0.000 2.653 89 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 89 T C 2.016 176.705 174.700 -0.017 0.000 1.035 89 T CA 1.914 64.003 62.100 -0.018 0.000 1.154 89 T CB -0.212 68.650 68.868 -0.010 0.000 0.862 89 T HN 0.147 nan 8.240 nan 0.000 0.441 90 V N 1.266 121.182 119.914 0.003 0.000 2.379 90 V HA -0.061 4.058 4.120 -0.000 0.000 0.245 90 V C 2.842 178.952 176.094 0.027 0.000 1.044 90 V CA 1.433 63.739 62.300 0.010 0.000 1.036 90 V CB -1.178 30.656 31.823 0.019 0.000 0.664 90 V HN 0.531 nan 8.190 nan 0.000 0.453 91 A N 0.147 123.007 122.820 0.066 0.000 1.883 91 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 91 A C 2.200 179.861 177.584 0.128 0.000 1.186 91 A CA 2.035 54.168 52.037 0.161 0.000 0.624 91 A CB -0.577 18.547 19.000 0.207 0.000 0.822 91 A HN 0.481 nan 8.150 nan 0.000 0.444 92 I N -1.190 119.413 120.570 0.055 0.000 2.163 92 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 92 I C 2.764 178.716 176.117 -0.276 0.000 1.085 92 I CA 1.871 63.077 61.300 -0.156 0.000 1.347 92 I CB -0.335 37.573 38.000 -0.153 0.000 1.044 92 I HN 0.388 nan 8.210 nan 0.000 0.408 93 R N 0.151 120.549 120.500 -0.170 0.000 2.091 93 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 93 R C 2.548 178.762 176.300 -0.143 0.000 1.136 93 R CA 2.112 58.117 56.100 -0.159 0.000 0.959 93 R CB -0.514 29.736 30.300 -0.082 0.000 0.856 93 R HN 0.494 nan 8.270 nan 0.000 0.437 94 c N -0.159 118.386 118.600 -0.093 0.000 2.466 94 c HA 0.163 4.732 4.570 -0.000 0.000 0.278 94 c C 2.850 176.837 174.090 -0.172 0.000 1.288 94 c CA 0.771 57.058 56.329 -0.070 0.000 1.722 94 c CB -0.913 41.605 42.510 0.014 0.000 2.017 94 c HN 0.663 nan 8.230 nan 0.000 0.488 95 A N 0.433 123.124 122.820 -0.216 0.000 1.940 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 95 A C 2.218 179.656 177.584 -0.243 0.000 1.176 95 A CA 1.894 53.775 52.037 -0.260 0.000 0.631 95 A CB -0.621 17.899 19.000 -0.800 0.000 0.814 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -1.031 119.120 120.400 -0.416 0.000 2.063 96 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 96 K C 2.341 178.865 176.600 -0.126 0.000 1.048 96 K CA 1.654 57.645 56.287 -0.493 0.000 0.928 96 K CB -0.144 31.892 32.500 -0.774 0.000 0.713 96 K HN 0.368 nan 8.250 nan 0.000 0.442 97 R N 1.187 121.620 120.500 -0.112 0.000 2.092 97 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 97 R C 1.850 178.093 176.300 -0.095 0.000 1.119 97 R CA 1.139 57.227 56.100 -0.021 0.000 0.970 97 R CB -0.564 29.752 30.300 0.027 0.000 0.864 97 R HN -0.048 nan 8.270 nan 0.000 0.440 98 V N 0.677 120.383 119.914 -0.347 0.000 2.295 98 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 98 V C 2.168 178.128 176.094 -0.223 0.000 1.049 98 V CA 1.806 63.692 62.300 -0.691 0.000 1.024 98 V CB -0.520 30.658 31.823 -1.075 0.000 0.648 98 V HN 0.416 nan 8.190 nan 0.000 0.447 99 V N -2.017 117.931 119.914 0.056 0.000 3.444 99 V HA -0.032 4.088 4.120 -0.000 0.000 0.271 99 V C 1.907 178.062 176.094 0.102 0.000 1.188 99 V CA 1.237 63.623 62.300 0.143 0.000 1.168 99 V CB -1.029 30.993 31.823 0.332 0.000 0.810 99 V HN 0.470 nan 8.190 nan 0.000 0.500 100 L N -0.427 120.856 121.223 0.100 0.000 2.341 100 L HA 0.174 4.514 4.340 -0.000 0.000 0.214 100 L C 0.964 177.869 176.870 0.058 0.000 1.115 100 L CA 0.365 55.258 54.840 0.087 0.000 0.820 100 L CB -0.382 41.745 42.059 0.113 0.000 0.944 100 L HN 0.322 nan 8.230 nan 0.000 0.452 101 D N -0.033 120.403 120.400 0.062 0.000 2.361 101 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 101 D C -1.302 175.005 176.300 0.012 0.000 1.200 101 D CA -1.313 52.721 54.000 0.056 0.000 0.915 101 D CB 0.648 41.511 40.800 0.104 0.000 1.170 101 D HN -0.187 nan 8.370 nan 0.000 0.444 102 P HA -0.138 nan 4.420 nan 0.000 0.216 102 P C 0.589 177.874 177.300 -0.024 0.000 1.154 102 P CA 1.142 64.235 63.100 -0.012 0.000 0.865 102 P CB 0.231 31.924 31.700 -0.013 0.000 0.789 103 N N -1.208 117.471 118.700 -0.035 0.000 2.459 103 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 103 N C 1.400 176.866 175.510 -0.074 0.000 1.046 103 N CA 1.310 54.332 53.050 -0.047 0.000 0.904 103 N CB -0.755 37.698 38.487 -0.056 0.000 0.964 103 N HN 0.139 nan 8.380 nan 0.000 0.444 104 G N 1.638 110.394 108.800 -0.074 0.000 2.596 104 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.295 104 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.295 104 G C 0.927 175.751 174.900 -0.127 0.000 1.240 104 G CA 0.357 45.402 45.100 -0.092 0.000 0.985 104 G HN 0.313 nan 8.290 nan 0.000 0.555 105 I N 2.482 122.877 120.570 -0.291 0.000 2.756 105 I HA 0.170 4.339 4.170 -0.000 0.000 0.262 105 I C 2.588 178.447 176.117 -0.430 0.000 1.225 105 I CA 2.230 63.230 61.300 -0.501 0.000 1.472 105 I CB -0.438 36.826 38.000 -1.227 0.000 1.094 105 I HN 0.718 nan 8.210 nan 0.000 0.454 106 G N -0.290 108.340 108.800 -0.283 0.000 2.776 106 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 106 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 106 G C 1.613 176.539 174.900 0.042 0.000 1.145 106 G CA 0.484 45.594 45.100 0.018 0.000 0.791 106 G HN 0.517 nan 8.290 nan 0.000 0.530 107 A N -0.218 122.557 122.820 -0.075 0.000 2.014 107 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 107 A C 0.862 178.306 177.584 -0.233 0.000 1.163 107 A CA 0.037 51.922 52.037 -0.253 0.000 0.652 107 A CB -0.148 18.491 19.000 -0.602 0.000 0.808 107 A HN 0.402 nan 8.150 nan 0.000 0.449 108 W N 0.367 121.688 121.300 0.035 0.000 2.308 108 W HA 0.373 5.032 4.660 -0.000 0.000 0.311 108 W C 0.656 177.281 176.519 0.176 0.000 1.088 108 W CA -0.813 56.599 57.345 0.112 0.000 1.309 108 W CB 1.064 30.589 29.460 0.109 0.000 1.229 108 W HN -0.020 nan 8.180 nan 0.000 0.427 109 V N 3.843 123.942 119.914 0.307 0.000 2.343 109 V HA -0.325 3.794 4.120 -0.000 0.000 0.247 109 V C 2.307 178.532 176.094 0.219 0.000 1.051 109 V CA 2.628 65.055 62.300 0.212 0.000 1.036 109 V CB -1.012 30.899 31.823 0.147 0.000 0.654 109 V HN 0.706 nan 8.190 nan 0.000 0.451 110 A N -1.161 121.838 122.820 0.299 0.000 1.972 110 A HA -0.271 4.048 4.320 -0.000 0.000 0.219 110 A C 1.940 179.675 177.584 0.252 0.000 1.169 110 A CA 1.832 54.053 52.037 0.306 0.000 0.635 110 A CB -0.808 18.416 19.000 0.374 0.000 0.810 110 A HN 0.761 nan 8.150 nan 0.000 0.446 111 W N 0.614 121.988 121.300 0.123 0.000 2.379 111 W HA -0.115 4.544 4.660 -0.001 0.000 0.307 111 W C 2.342 178.849 176.519 -0.021 0.000 1.200 111 W CA 1.745 59.108 57.345 0.029 0.000 1.297 111 W CB -0.101 29.369 29.460 0.016 0.000 1.140 111 W HN 0.187 nan 8.180 nan 0.000 0.507 112 R N 0.078 120.703 120.500 0.208 0.000 2.096 112 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 112 R C 2.301 178.439 176.300 -0.269 0.000 1.127 112 R CA 1.634 57.708 56.100 -0.044 0.000 0.968 112 R CB -0.898 29.489 30.300 0.146 0.000 0.861 112 R HN 0.356 nan 8.270 nan 0.000 0.440 113 L N -0.563 120.500 121.223 -0.267 0.000 2.127 113 L HA -0.093 4.247 4.340 -0.000 0.000 0.203 113 L C 1.178 177.630 176.870 -0.698 0.000 1.080 113 L CA 1.509 56.067 54.840 -0.470 0.000 0.768 113 L CB 0.098 41.874 42.059 -0.472 0.000 0.924 113 L HN 0.247 nan 8.230 nan 0.000 0.444 114 H N -3.384 115.400 119.070 -0.476 0.000 2.874 114 H HA 0.134 4.690 4.556 -0.000 0.000 0.264 114 H C 1.683 176.730 175.328 -0.468 0.000 1.007 114 H CA 0.244 55.920 56.048 -0.620 0.000 1.207 114 H CB 0.396 29.379 29.762 -1.298 0.000 1.487 114 H HN 0.277 nan 8.280 nan 0.000 0.505 115 c N -0.605 117.727 118.600 -0.447 0.000 2.478 115 c HA 0.083 4.653 4.570 -0.000 0.000 0.397 115 c C 1.094 174.762 174.090 -0.703 0.000 1.360 115 c CA -0.273 55.748 56.329 -0.513 0.000 2.191 115 c CB -0.255 41.875 42.510 -0.633 0.000 2.654 115 c HN 0.480 nan 8.230 nan 0.000 0.548 116 Q N 2.333 121.436 119.800 -1.163 0.000 2.263 116 Q HA -0.011 4.329 4.340 -0.000 0.000 0.289 116 Q C -0.338 175.391 176.000 -0.452 0.000 1.061 116 Q CA 0.751 55.938 55.803 -1.028 0.000 0.927 116 Q CB 0.109 28.155 28.738 -1.152 0.000 1.154 116 Q HN 0.557 nan 8.270 nan 0.000 0.378 117 N N 2.524 121.063 118.700 -0.269 0.000 2.754 117 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 117 N C -1.452 173.992 175.510 -0.111 0.000 1.093 117 N CA 1.093 54.060 53.050 -0.138 0.000 0.699 117 N CB -0.625 37.788 38.487 -0.123 0.000 1.016 117 N HN 0.638 nan 8.380 nan 0.000 0.552 118 Q N -0.357 119.383 119.800 -0.101 0.000 2.528 118 Q HA 0.399 4.739 4.340 -0.000 0.000 0.289 118 Q C -0.636 175.375 176.000 0.017 0.000 1.091 118 Q CA -0.639 55.141 55.803 -0.040 0.000 0.797 118 Q CB 1.545 30.265 28.738 -0.031 0.000 1.466 118 Q HN 0.116 nan 8.270 nan 0.000 0.436 119 D N 1.006 121.436 120.400 0.050 0.000 2.347 119 D HA 0.256 4.896 4.640 -0.000 0.000 0.235 119 D C 0.138 176.525 176.300 0.144 0.000 1.149 119 D CA -0.050 53.993 54.000 0.073 0.000 0.850 119 D CB 0.411 41.240 40.800 0.048 0.000 1.061 119 D HN 0.389 nan 8.370 nan 0.000 0.487 120 L N 3.836 125.169 121.223 0.183 0.000 2.667 120 L HA 0.211 4.551 4.340 -0.000 0.000 0.232 120 L C 2.297 179.349 176.870 0.303 0.000 1.138 120 L CA -0.449 54.605 54.840 0.357 0.000 0.921 120 L CB -0.141 42.075 42.059 0.260 0.000 1.180 120 L HN 0.381 nan 8.230 nan 0.000 0.487 121 R N 1.518 122.114 120.500 0.160 0.000 2.119 121 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 121 R C 2.267 178.616 176.300 0.082 0.000 1.146 121 R CA 2.284 58.447 56.100 0.106 0.000 0.962 121 R CB -0.347 29.992 30.300 0.065 0.000 0.863 121 R HN 0.512 nan 8.270 nan 0.000 0.442 122 S N -0.821 114.892 115.700 0.023 0.000 2.442 122 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 122 S C 1.885 176.421 174.600 -0.106 0.000 1.007 122 S CA 0.900 59.052 58.200 -0.080 0.000 0.965 122 S CB -0.593 62.492 63.200 -0.192 0.000 0.773 122 S HN 0.429 nan 8.310 nan 0.000 0.504 123 Y N 1.898 122.245 120.300 0.078 0.000 2.439 123 Y HA 0.059 4.609 4.550 -0.001 0.000 0.292 123 Y C 2.495 178.437 175.900 0.071 0.000 1.130 123 Y CA 0.805 58.960 58.100 0.091 0.000 1.254 123 Y CB -0.135 38.402 38.460 0.129 0.000 1.000 123 Y HN 0.401 nan 8.280 nan 0.000 0.554 124 V N -3.999 116.023 119.914 0.181 0.000 3.635 124 V HA 0.516 4.636 4.120 -0.000 0.000 0.266 124 V C 1.125 177.258 176.094 0.066 0.000 1.316 124 V CA -0.271 62.100 62.300 0.118 0.000 1.060 124 V CB -0.929 30.969 31.823 0.124 0.000 0.820 124 V HN 0.080 nan 8.190 nan 0.000 0.447 125 A N 1.448 124.297 122.820 0.049 0.000 2.584 125 A HA 0.422 4.742 4.320 -0.000 0.000 0.239 125 A C 1.720 179.311 177.584 0.012 0.000 1.043 125 A CA 1.099 53.150 52.037 0.023 0.000 0.756 125 A CB -0.990 18.014 19.000 0.007 0.000 0.963 125 A HN 2.095 nan 8.150 nan 0.000 0.511 126 G N 0.715 109.521 108.800 0.010 0.000 2.179 126 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 126 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 126 G C 0.873 175.775 174.900 0.004 0.000 0.977 126 G CA 0.579 45.681 45.100 0.003 0.000 0.641 126 G HN 1.125 nan 8.290 nan 0.000 0.533 127 c N 0.379 118.986 118.600 0.012 0.000 2.495 127 c HA 0.511 5.080 4.570 -0.000 0.000 0.275 127 c C 2.365 176.462 174.090 0.013 0.000 1.392 127 c CA 0.844 57.180 56.329 0.011 0.000 1.766 127 c CB -0.900 41.623 42.510 0.021 0.000 1.933 127 c HN 2.114 nan 8.230 nan 0.000 0.519 128 G N 1.252 110.061 108.800 0.016 0.000 2.246 128 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.273 128 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.273 128 G C -0.061 174.850 174.900 0.019 0.000 1.055 128 G CA 0.531 45.640 45.100 0.015 0.000 0.851 128 G HN 0.813 nan 8.290 nan 0.000 0.500 129 V N 0.000 119.930 119.914 0.026 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.318 62.300 0.031 0.000 1.235 129 V CB 0.000 31.845 31.823 0.036 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556