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 1i1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLDDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 1 K CB 0.000 32.357 32.500 -0.238 0.000 1.064 2 V N 5.439 125.310 119.914 -0.071 0.000 2.277 2 V HA 0.375 4.498 4.120 0.004 0.000 0.269 2 V C -0.321 175.774 176.094 0.002 0.000 1.036 2 V CA -0.486 61.829 62.300 0.025 0.000 0.821 2 V CB -0.106 31.735 31.823 0.030 0.000 1.052 2 V HN 0.570 nan 8.190 nan 0.000 0.462 3 F N 2.452 122.406 119.950 0.006 0.000 2.496 3 F HA 0.276 4.804 4.527 0.003 0.000 0.344 3 F C 0.937 176.701 175.800 -0.059 0.000 1.155 3 F CA 0.103 58.070 58.000 -0.054 0.000 1.302 3 F CB 0.666 39.584 39.000 -0.136 0.000 1.159 3 F HN 0.398 nan 8.300 nan 0.000 0.595 4 E N 1.196 121.458 120.200 0.103 0.000 2.319 4 E HA 0.212 4.564 4.350 0.004 0.000 0.268 4 E C 1.072 177.621 176.600 -0.085 0.000 1.050 4 E CA -0.283 56.136 56.400 0.032 0.000 0.878 4 E CB 1.058 30.767 29.700 0.015 0.000 1.066 4 E HN 0.487 nan 8.360 nan 0.000 0.406 5 R N 2.226 122.645 120.500 -0.135 0.000 2.122 5 R HA -0.240 4.102 4.340 0.004 0.000 0.236 5 R C 1.671 177.862 176.300 -0.181 0.000 1.129 5 R CA 2.526 58.461 56.100 -0.276 0.000 0.925 5 R CB -0.709 29.566 30.300 -0.042 0.000 0.850 5 R HN 0.741 nan 8.270 nan 0.000 0.431 6 c N 0.546 119.106 118.600 -0.067 0.000 2.419 6 c HA -0.042 4.531 4.570 0.004 0.000 0.281 6 c C 2.538 176.611 174.090 -0.029 0.000 1.336 6 c CA 0.668 56.974 56.329 -0.038 0.000 1.770 6 c CB -0.937 41.567 42.510 -0.010 0.000 1.929 6 c HN 0.644 nan 8.230 nan 0.000 0.509 7 E N 0.699 120.897 120.200 -0.004 0.000 2.072 7 E HA -0.210 4.142 4.350 0.004 0.000 0.191 7 E C 2.068 178.710 176.600 0.069 0.000 0.985 7 E CA 1.002 57.441 56.400 0.066 0.000 0.801 7 E CB -0.153 29.616 29.700 0.116 0.000 0.750 7 E HN 0.540 nan 8.360 nan 0.000 0.452 8 L N 0.949 122.146 121.223 -0.043 0.000 2.056 8 L HA -0.037 4.305 4.340 0.004 0.000 0.207 8 L C 2.311 179.035 176.870 -0.244 0.000 1.078 8 L CA 2.080 56.720 54.840 -0.333 0.000 0.749 8 L CB -0.730 40.957 42.059 -0.621 0.000 0.901 8 L HN 0.138 nan 8.230 nan 0.000 0.433 9 A N -0.165 122.559 122.820 -0.159 0.000 1.883 9 A HA -0.250 4.072 4.320 0.004 0.000 0.217 9 A C 2.424 179.976 177.584 -0.053 0.000 1.186 9 A CA 2.041 54.032 52.037 -0.078 0.000 0.624 9 A CB -0.597 18.384 19.000 -0.030 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.444 10 R N -1.098 119.379 120.500 -0.038 0.000 2.115 10 R HA -0.063 4.279 4.340 0.004 0.000 0.230 10 R C 2.217 178.499 176.300 -0.031 0.000 1.111 10 R CA 1.616 57.704 56.100 -0.020 0.000 0.976 10 R CB -0.637 29.662 30.300 -0.002 0.000 0.870 10 R HN 0.556 nan 8.270 nan 0.000 0.445 11 T N 1.719 116.243 114.554 -0.050 0.000 2.708 11 T HA -0.073 4.279 4.350 0.004 0.000 0.266 11 T C 1.902 176.543 174.700 -0.098 0.000 1.037 11 T CA 0.989 63.054 62.100 -0.058 0.000 1.146 11 T CB -0.140 68.687 68.868 -0.069 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.548 121.687 121.223 -0.141 0.000 2.083 12 L HA -0.121 4.221 4.340 0.004 0.000 0.209 12 L C 2.649 179.454 176.870 -0.108 0.000 1.083 12 L CA 1.306 56.055 54.840 -0.152 0.000 0.752 12 L CB -0.457 41.514 42.059 -0.146 0.000 0.899 12 L HN 0.213 nan 8.230 nan 0.000 0.433 13 K N 0.481 120.847 120.400 -0.057 0.000 2.026 13 K HA -0.169 4.153 4.320 0.004 0.000 0.208 13 K C 2.249 178.832 176.600 -0.029 0.000 1.048 13 K CA 1.335 57.608 56.287 -0.024 0.000 0.929 13 K CB -0.054 32.444 32.500 -0.004 0.000 0.713 13 K HN 0.051 nan 8.250 nan 0.000 0.439 14 R N -0.008 120.473 120.500 -0.032 0.000 2.152 14 R HA -0.032 4.310 4.340 0.004 0.000 0.232 14 R C 1.727 178.004 176.300 -0.039 0.000 1.117 14 R CA 1.091 57.176 56.100 -0.025 0.000 0.981 14 R CB -0.158 30.131 30.300 -0.018 0.000 0.870 14 R HN 0.258 nan 8.270 nan 0.000 0.451 15 L N -0.324 120.858 121.223 -0.068 0.000 2.599 15 L HA 0.141 4.484 4.340 0.004 0.000 0.230 15 L C 0.864 177.668 176.870 -0.111 0.000 1.141 15 L CA 0.287 55.070 54.840 -0.095 0.000 0.877 15 L CB 0.195 42.175 42.059 -0.131 0.000 1.009 15 L HN 0.395 nan 8.230 nan 0.000 0.447 16 G N -0.144 108.615 108.800 -0.069 0.000 2.182 16 G HA2 -0.276 3.686 3.960 0.004 0.000 0.248 16 G HA3 -0.276 3.686 3.960 0.004 0.000 0.248 16 G C 0.711 175.591 174.900 -0.033 0.000 1.042 16 G CA 0.155 45.240 45.100 -0.026 0.000 0.775 16 G HN 0.172 nan 8.290 nan 0.000 0.501 17 M N -0.132 119.405 119.600 -0.106 0.000 2.509 17 M HA 0.135 4.617 4.480 0.004 0.000 0.250 17 M C 0.838 177.228 176.300 0.150 0.000 1.132 17 M CA 0.146 55.351 55.300 -0.159 0.000 1.080 17 M CB -0.257 31.996 32.600 -0.579 0.000 1.408 17 M HN 0.275 nan 8.290 nan 0.000 0.484 18 D N 1.210 121.687 120.400 0.129 0.000 2.349 18 D HA 0.303 4.945 4.640 0.004 0.000 0.266 18 D C 1.178 177.589 176.300 0.185 0.000 1.293 18 D CA 1.351 55.459 54.000 0.181 0.000 0.926 18 D CB 0.135 41.004 40.800 0.114 0.000 1.090 18 D HN 0.561 nan 8.370 nan 0.000 0.502 19 G N 3.487 112.417 108.800 0.215 0.000 2.157 19 G HA2 -0.327 3.635 3.960 0.004 0.000 0.248 19 G HA3 -0.327 3.635 3.960 0.004 0.000 0.248 19 G C 0.233 175.223 174.900 0.151 0.000 0.979 19 G CA 0.091 45.273 45.100 0.137 0.000 0.650 19 G HN 0.594 nan 8.290 nan 0.000 0.529 20 Y N 2.492 122.900 120.300 0.179 0.000 2.632 20 Y HA 0.345 4.898 4.550 0.004 0.000 0.329 20 Y C 1.630 177.606 175.900 0.127 0.000 1.174 20 Y CA 0.599 58.794 58.100 0.158 0.000 1.469 20 Y CB 0.350 38.927 38.460 0.195 0.000 1.242 20 Y HN 0.352 nan 8.280 nan 0.000 0.540 21 R N 3.928 124.134 120.500 -0.491 0.000 3.610 21 R HA -0.229 4.114 4.340 0.004 0.000 0.274 21 R C 0.966 177.187 176.300 -0.132 0.000 1.123 21 R CA 1.012 56.935 56.100 -0.295 0.000 0.747 21 R CB -2.305 27.864 30.300 -0.218 0.000 1.149 21 R HN 1.409 nan 8.270 nan 0.000 0.471 22 G N -0.432 108.314 108.800 -0.090 0.000 2.143 22 G HA2 -0.317 3.645 3.960 0.004 0.000 0.249 22 G HA3 -0.317 3.645 3.960 0.004 0.000 0.249 22 G C 0.198 175.062 174.900 -0.060 0.000 0.981 22 G CA 0.324 45.388 45.100 -0.060 0.000 0.665 22 G HN 0.420 nan 8.290 nan 0.000 0.528 23 I N 2.325 122.866 120.570 -0.048 0.000 2.330 23 I HA 0.419 4.591 4.170 0.004 0.000 0.289 23 I C 1.110 177.211 176.117 -0.026 0.000 1.001 23 I CA -0.358 60.839 61.300 -0.171 0.000 1.193 23 I CB 1.616 39.298 38.000 -0.531 0.000 1.345 23 I HN 0.307 nan 8.210 nan 0.000 0.461 24 S N 5.531 121.223 115.700 -0.013 0.000 2.579 24 S HA 0.078 4.550 4.470 0.004 0.000 0.275 24 S C 1.052 175.760 174.600 0.179 0.000 1.345 24 S CA -0.608 57.646 58.200 0.091 0.000 1.031 24 S CB 1.077 64.328 63.200 0.085 0.000 0.892 24 S HN 0.623 nan 8.310 nan 0.000 0.529 25 L N 2.663 124.028 121.223 0.235 0.000 2.043 25 L HA -0.054 4.288 4.340 0.004 0.000 0.212 25 L C 2.671 179.695 176.870 0.257 0.000 1.075 25 L CA 2.547 57.560 54.840 0.289 0.000 0.752 25 L CB -1.574 40.591 42.059 0.177 0.000 0.891 25 L HN 0.975 nan 8.230 nan 0.000 0.432 26 A N -0.905 122.034 122.820 0.198 0.000 1.972 26 A HA -0.217 4.105 4.320 0.004 0.000 0.219 26 A C 2.135 179.833 177.584 0.191 0.000 1.169 26 A CA 1.857 54.023 52.037 0.215 0.000 0.635 26 A CB -0.713 18.418 19.000 0.219 0.000 0.810 26 A HN 0.642 nan 8.150 nan 0.000 0.446 27 N N -1.201 117.590 118.700 0.151 0.000 2.171 27 N HA -0.146 4.596 4.740 0.004 0.000 0.184 27 N C 1.633 177.193 175.510 0.083 0.000 1.021 27 N CA 1.246 54.387 53.050 0.151 0.000 0.854 27 N CB -0.345 38.200 38.487 0.096 0.000 0.994 27 N HN 0.771 nan 8.380 nan 0.000 0.426 28 W N 1.416 122.735 121.300 0.032 0.000 2.358 28 W HA -0.027 4.634 4.660 0.003 0.000 0.303 28 W C 2.443 178.991 176.519 0.048 0.000 1.208 28 W CA 0.269 57.598 57.345 -0.026 0.000 1.274 28 W CB -0.107 29.325 29.460 -0.046 0.000 1.138 28 W HN 0.009 nan 8.180 nan 0.000 0.515 29 M N -0.826 118.938 119.600 0.273 0.000 2.086 29 M HA -0.226 4.256 4.480 0.004 0.000 0.261 29 M C 2.236 178.508 176.300 -0.046 0.000 1.067 29 M CA 1.373 56.770 55.300 0.161 0.000 1.116 29 M CB -2.006 30.698 32.600 0.173 0.000 1.348 29 M HN 0.202 nan 8.290 nan 0.000 0.407 30 c N 0.729 119.132 118.600 -0.327 0.000 2.413 30 c HA -0.163 4.409 4.570 0.004 0.000 0.277 30 c C 2.842 176.884 174.090 -0.079 0.000 1.265 30 c CA 0.899 56.829 56.329 -0.666 0.000 1.752 30 c CB -1.282 40.936 42.510 -0.486 0.000 1.998 30 c HN 0.535 nan 8.230 nan 0.000 0.489 31 L N 2.098 123.373 121.223 0.087 0.000 1.994 31 L HA 0.049 4.391 4.340 0.004 0.000 0.208 31 L C 2.685 179.598 176.870 0.071 0.000 1.071 31 L CA 2.718 57.619 54.840 0.102 0.000 0.745 31 L CB -1.033 40.993 42.059 -0.054 0.000 0.892 31 L HN 0.331 nan 8.230 nan 0.000 0.431 32 A N -0.608 122.298 122.820 0.144 0.000 1.940 32 A HA -0.253 4.069 4.320 0.004 0.000 0.219 32 A C 2.446 179.951 177.584 -0.131 0.000 1.176 32 A CA 1.980 54.042 52.037 0.042 0.000 0.631 32 A CB -0.720 18.317 19.000 0.061 0.000 0.814 32 A HN 0.487 nan 8.150 nan 0.000 0.446 33 K N -1.105 119.146 120.400 -0.248 0.000 2.057 33 K HA -0.184 4.139 4.320 0.004 0.000 0.207 33 K C 1.721 177.941 176.600 -0.634 0.000 1.049 33 K CA 1.711 57.528 56.287 -0.783 0.000 0.931 33 K CB -0.299 31.736 32.500 -0.774 0.000 0.714 33 K HN 0.702 nan 8.250 nan 0.000 0.440 34 W N 1.228 122.417 121.300 -0.184 0.000 2.658 34 W HA 0.047 4.708 4.660 0.002 0.000 0.263 34 W C 2.197 178.675 176.519 -0.068 0.000 1.274 34 W CA -0.185 57.096 57.345 -0.106 0.000 1.343 34 W CB 0.272 29.692 29.460 -0.067 0.000 1.106 34 W HN 0.083 nan 8.180 nan 0.000 0.615 35 E N -0.233 120.028 120.200 0.101 0.000 2.086 35 E HA -0.081 4.272 4.350 0.004 0.000 0.190 35 E C 1.854 178.471 176.600 0.029 0.000 0.975 35 E CA 1.715 58.169 56.400 0.091 0.000 0.813 35 E CB -0.336 29.405 29.700 0.068 0.000 0.768 35 E HN 0.288 nan 8.360 nan 0.000 0.457 36 S N -2.291 113.374 115.700 -0.058 0.000 2.787 36 S HA 0.336 4.809 4.470 0.004 0.000 0.255 36 S C 1.250 175.772 174.600 -0.130 0.000 1.051 36 S CA 0.388 58.550 58.200 -0.064 0.000 1.124 36 S CB 1.051 64.222 63.200 -0.048 0.000 1.104 36 S HN 0.232 nan 8.310 nan 0.000 0.623 37 G N 1.464 110.094 108.800 -0.284 0.000 2.198 37 G HA2 -0.335 3.627 3.960 0.004 0.000 0.260 37 G HA3 -0.335 3.627 3.960 0.004 0.000 0.260 37 G C 0.277 175.001 174.900 -0.294 0.000 1.025 37 G CA 0.090 44.949 45.100 -0.402 0.000 0.769 37 G HN 0.973 nan 8.290 nan 0.000 0.507 38 Y N -3.058 117.190 120.300 -0.086 0.000 4.490 38 Y HA -0.245 4.308 4.550 0.005 0.000 0.233 38 Y C 1.029 176.949 175.900 0.033 0.000 1.101 38 Y CA 0.410 58.480 58.100 -0.050 0.000 2.010 38 Y CB -1.713 36.753 38.460 0.011 0.000 1.622 38 Y HN 0.526 nan 8.280 nan 0.000 0.675 39 N N 1.356 120.113 118.700 0.096 0.000 2.426 39 N HA 0.173 4.915 4.740 0.004 0.000 0.257 39 N C 0.901 176.448 175.510 0.061 0.000 1.002 39 N CA 0.427 53.524 53.050 0.078 0.000 0.942 39 N CB 1.264 39.770 38.487 0.030 0.000 1.112 39 N HN 0.253 nan 8.380 nan 0.000 0.499 40 T N 0.798 115.408 114.554 0.093 0.000 3.085 40 T HA -0.081 4.272 4.350 0.004 0.000 0.263 40 T C 1.297 176.038 174.700 0.069 0.000 1.127 40 T CA 0.713 62.858 62.100 0.074 0.000 1.103 40 T CB -0.056 68.879 68.868 0.111 0.000 0.921 40 T HN 0.675 nan 8.240 nan 0.000 0.510 41 R N 1.078 121.614 120.500 0.059 0.000 2.334 41 R HA 0.637 4.979 4.340 0.004 0.000 0.216 41 R C 0.923 177.260 176.300 0.062 0.000 0.905 41 R CA -0.033 56.105 56.100 0.064 0.000 1.064 41 R CB -0.194 30.135 30.300 0.049 0.000 1.046 41 R HN 0.282 nan 8.270 nan 0.000 0.508 42 A N 1.751 124.600 122.820 0.049 0.000 2.531 42 A HA 0.280 4.602 4.320 0.004 0.000 0.236 42 A C 0.211 177.813 177.584 0.031 0.000 1.062 42 A CA 0.644 52.701 52.037 0.034 0.000 0.760 42 A CB 0.107 19.123 19.000 0.026 0.000 0.995 42 A HN 0.540 nan 8.150 nan 0.000 0.501 43 T N -0.385 114.167 114.554 -0.004 0.000 2.909 43 T HA 0.624 4.977 4.350 0.004 0.000 0.299 43 T C -0.910 173.755 174.700 -0.059 0.000 1.073 43 T CA -0.845 61.203 62.100 -0.086 0.000 0.999 43 T CB 1.575 70.359 68.868 -0.141 0.000 1.098 43 T HN 0.807 nan 8.240 nan 0.000 0.477 44 N N 0.765 119.413 118.700 -0.085 0.000 2.519 44 N HA 0.322 5.064 4.740 0.004 0.000 0.291 44 N C -1.858 173.656 175.510 0.006 0.000 1.107 44 N CA -0.719 52.326 53.050 -0.007 0.000 0.904 44 N CB 1.390 39.886 38.487 0.016 0.000 1.500 44 N HN 0.828 nan 8.380 nan 0.000 0.510 45 Y N 3.241 123.498 120.300 -0.072 0.000 2.335 45 Y HA 0.394 4.946 4.550 0.003 0.000 0.331 45 Y C -0.418 175.471 175.900 -0.018 0.000 1.094 45 Y CA -0.430 57.638 58.100 -0.053 0.000 1.253 45 Y CB 0.694 39.132 38.460 -0.037 0.000 1.203 45 Y HN 0.485 nan 8.280 nan 0.000 0.508 46 N N 6.130 124.431 118.700 -0.666 0.000 2.678 46 N HA 0.187 4.929 4.740 0.004 0.000 0.231 46 N C 0.407 175.399 175.510 -0.863 0.000 1.038 46 N CA 0.249 52.987 53.050 -0.520 0.000 0.932 46 N CB 1.655 39.989 38.487 -0.256 0.000 1.176 46 N HN 0.873 nan 8.380 nan 0.000 0.511 47 A N 1.809 124.209 122.820 -0.700 0.000 2.024 47 A HA -0.075 4.247 4.320 0.004 0.000 0.220 47 A C 2.078 179.536 177.584 -0.211 0.000 1.164 47 A CA 1.778 53.552 52.037 -0.439 0.000 0.643 47 A CB -0.514 18.451 19.000 -0.058 0.000 0.806 47 A HN 0.595 nan 8.150 nan 0.000 0.451 48 G N 0.220 108.914 108.800 -0.177 0.000 2.422 48 G HA2 -0.161 3.801 3.960 0.004 0.000 0.218 48 G HA3 -0.161 3.801 3.960 0.004 0.000 0.218 48 G C 0.993 175.843 174.900 -0.085 0.000 1.140 48 G CA 1.405 46.449 45.100 -0.093 0.000 0.775 48 G HN 0.711 nan 8.290 nan 0.000 0.545 49 D N -2.088 118.236 120.400 -0.126 0.000 2.539 49 D HA 0.067 4.709 4.640 0.004 0.000 0.232 49 D C 1.028 177.279 176.300 -0.081 0.000 1.256 49 D CA -0.466 53.486 54.000 -0.081 0.000 0.810 49 D CB -0.189 40.575 40.800 -0.061 0.000 1.090 49 D HN 0.232 nan 8.370 nan 0.000 0.519 50 R N -0.104 120.311 120.500 -0.142 0.000 3.936 50 R HA -0.137 4.205 4.340 0.004 0.000 0.366 50 R C -0.050 176.281 176.300 0.051 0.000 1.158 50 R CA 1.032 57.130 56.100 -0.003 0.000 0.969 50 R CB -2.633 27.719 30.300 0.087 0.000 1.504 50 R HN 0.503 nan 8.270 nan 0.000 0.538 51 S N -1.004 114.652 115.700 -0.074 0.000 2.747 51 S HA 0.749 5.222 4.470 0.004 0.000 0.300 51 S C 0.108 174.728 174.600 0.032 0.000 1.121 51 S CA -0.551 57.660 58.200 0.017 0.000 0.995 51 S CB 2.763 65.944 63.200 -0.032 0.000 1.113 51 S HN 0.089 nan 8.310 nan 0.000 0.547 52 T N 1.356 115.980 114.554 0.117 0.000 2.893 52 T HA 0.497 4.850 4.350 0.004 0.000 0.293 52 T C -1.756 172.917 174.700 -0.045 0.000 1.027 52 T CA -0.726 61.370 62.100 -0.006 0.000 0.988 52 T CB 1.418 70.210 68.868 -0.126 0.000 1.043 52 T HN 0.617 nan 8.240 nan 0.000 0.461 53 D N 1.692 122.018 120.400 -0.124 0.000 2.233 53 D HA 0.391 5.034 4.640 0.004 0.000 0.240 53 D C -0.961 175.267 176.300 -0.120 0.000 1.074 53 D CA -0.007 54.014 54.000 0.034 0.000 0.838 53 D CB 1.127 41.985 40.800 0.098 0.000 1.124 53 D HN 0.429 nan 8.370 nan 0.000 0.475 54 Y N 0.429 120.836 120.300 0.178 0.000 2.376 54 Y HA 0.510 5.063 4.550 0.005 0.000 0.340 54 Y C 1.091 177.076 175.900 0.140 0.000 0.965 54 Y CA -0.309 57.877 58.100 0.145 0.000 1.078 54 Y CB 2.220 40.762 38.460 0.137 0.000 1.193 54 Y HN 0.647 nan 8.280 nan 0.000 0.452 55 G N 1.907 110.845 108.800 0.231 0.000 2.660 55 G HA2 -0.275 3.688 3.960 0.004 0.000 0.215 55 G HA3 -0.275 3.688 3.960 0.004 0.000 0.215 55 G C 0.520 175.450 174.900 0.049 0.000 1.345 55 G CA -0.161 45.025 45.100 0.144 0.000 0.877 55 G HN 0.839 nan 8.290 nan 0.000 0.549 56 I N -0.527 119.995 120.570 -0.080 0.000 2.361 56 I HA 0.041 4.213 4.170 0.004 0.000 0.251 56 I C 2.020 177.921 176.117 -0.360 0.000 1.133 56 I CA 1.735 62.864 61.300 -0.285 0.000 1.413 56 I CB -0.142 37.552 38.000 -0.509 0.000 1.073 56 I HN 0.405 nan 8.210 nan 0.000 0.424 57 F N 0.286 120.260 119.950 0.041 0.000 2.695 57 F HA 0.188 4.717 4.527 0.004 0.000 0.303 57 F C 0.580 176.478 175.800 0.162 0.000 1.091 57 F CA -0.453 57.545 58.000 -0.004 0.000 1.300 57 F CB 0.288 39.288 39.000 0.001 0.000 1.071 57 F HN -0.029 nan 8.300 nan 0.000 0.578 58 Q N 1.308 121.295 119.800 0.312 0.000 2.453 58 Q HA -0.205 4.138 4.340 0.004 0.000 0.330 58 Q C -0.302 175.990 176.000 0.486 0.000 1.417 58 Q CA 0.659 56.666 55.803 0.340 0.000 0.902 58 Q CB -1.909 26.996 28.738 0.278 0.000 1.154 58 Q HN 0.521 nan 8.270 nan 0.000 0.395 59 I N 1.153 122.006 120.570 0.472 0.000 2.471 59 I HA 0.053 4.225 4.170 0.004 0.000 0.286 59 I C 1.323 177.714 176.117 0.458 0.000 1.079 59 I CA -0.011 61.552 61.300 0.439 0.000 1.398 59 I CB 0.520 38.739 38.000 0.366 0.000 1.403 59 I HN 0.159 nan 8.210 nan 0.000 0.530 60 N N 4.099 123.087 118.700 0.480 0.000 2.497 60 N HA -0.025 4.718 4.740 0.004 0.000 0.268 60 N C 1.084 176.831 175.510 0.394 0.000 1.171 60 N CA -0.009 53.302 53.050 0.435 0.000 0.948 60 N CB 1.162 39.871 38.487 0.371 0.000 1.069 60 N HN 0.721 nan 8.380 nan 0.000 0.460 61 S N 3.578 119.456 115.700 0.296 0.000 2.481 61 S HA -0.112 4.360 4.470 0.004 0.000 0.231 61 S C 1.757 176.331 174.600 -0.043 0.000 0.996 61 S CA 0.395 58.709 58.200 0.192 0.000 0.942 61 S CB -0.021 63.358 63.200 0.299 0.000 0.768 61 S HN 0.700 nan 8.310 nan 0.000 0.520 62 R N 0.042 120.407 120.500 -0.225 0.000 2.120 62 R HA -0.077 4.265 4.340 0.004 0.000 0.234 62 R C 1.098 176.875 176.300 -0.872 0.000 1.123 62 R CA 1.763 57.492 56.100 -0.619 0.000 0.975 62 R CB -0.152 29.601 30.300 -0.911 0.000 0.866 62 R HN 0.660 nan 8.270 nan 0.000 0.446 63 Y N -3.726 116.362 120.300 -0.354 0.000 2.585 63 Y HA 0.148 4.700 4.550 0.003 0.000 0.272 63 Y C 1.263 176.669 175.900 -0.823 0.000 1.119 63 Y CA -0.610 57.043 58.100 -0.745 0.000 1.255 63 Y CB -0.005 37.628 38.460 -1.379 0.000 1.284 63 Y HN 0.009 nan 8.280 nan 0.000 0.499 64 W N 0.317 121.688 121.300 0.118 0.000 2.574 64 W HA 0.246 4.908 4.660 0.003 0.000 0.282 64 W C 0.626 177.149 176.519 0.006 0.000 1.197 64 W CA 0.075 57.454 57.345 0.056 0.000 1.376 64 W CB -0.098 29.407 29.460 0.076 0.000 1.091 64 W HN -0.001 nan 8.180 nan 0.000 0.569 65 c N -0.312 118.391 118.600 0.172 0.000 2.971 65 c HA 0.668 5.240 4.570 0.004 0.000 0.310 65 c C -0.476 173.613 174.090 -0.001 0.000 1.285 65 c CA -1.395 54.972 56.329 0.063 0.000 1.593 65 c CB 0.924 43.448 42.510 0.024 0.000 2.076 65 c HN 0.184 nan 8.230 nan 0.000 0.472 66 N N 0.909 119.594 118.700 -0.025 0.000 2.438 66 N HA 0.463 5.206 4.740 0.004 0.000 0.282 66 N C 0.065 175.539 175.510 -0.061 0.000 1.037 66 N CA -0.053 52.979 53.050 -0.029 0.000 0.942 66 N CB 1.083 39.564 38.487 -0.010 0.000 1.136 66 N HN 0.881 nan 8.380 nan 0.000 0.481 67 D N 1.859 122.243 120.400 -0.026 0.000 2.500 67 D HA 0.196 4.838 4.640 0.004 0.000 0.217 67 D C 1.187 177.502 176.300 0.025 0.000 1.159 67 D CA 0.321 54.317 54.000 -0.007 0.000 0.828 67 D CB -0.361 40.477 40.800 0.063 0.000 1.039 67 D HN 0.684 nan 8.370 nan 0.000 0.512 68 G N 2.197 111.006 108.800 0.014 0.000 2.451 68 G HA2 -0.474 3.489 3.960 0.004 0.000 0.253 68 G HA3 -0.474 3.489 3.960 0.004 0.000 0.253 68 G C 1.081 175.995 174.900 0.024 0.000 1.033 68 G CA 1.022 46.131 45.100 0.014 0.000 0.633 68 G HN 0.624 nan 8.290 nan 0.000 0.537 69 K N 0.242 120.668 120.400 0.044 0.000 2.387 69 K HA 0.380 4.702 4.320 0.004 0.000 0.198 69 K C 0.118 176.754 176.600 0.059 0.000 1.022 69 K CA 0.624 56.941 56.287 0.049 0.000 1.128 69 K CB 0.304 32.837 32.500 0.054 0.000 0.853 69 K HN 0.245 nan 8.250 nan 0.000 0.523 70 T N 4.168 118.751 114.554 0.049 0.000 2.744 70 T HA 0.277 4.630 4.350 0.004 0.000 0.291 70 T C -2.559 172.137 174.700 -0.007 0.000 0.957 70 T CA -1.635 60.484 62.100 0.032 0.000 1.002 70 T CB 1.286 70.164 68.868 0.018 0.000 0.919 70 T HN 0.082 nan 8.240 nan 0.000 0.468 71 P HA 0.284 nan 4.420 nan 0.000 0.271 71 P C 0.868 178.139 177.300 -0.049 0.000 1.216 71 P CA 0.100 63.188 63.100 -0.020 0.000 0.776 71 P CB 0.310 32.004 31.700 -0.010 0.000 0.881 72 G N 1.314 110.087 108.800 -0.045 0.000 2.323 72 G HA2 -0.028 3.935 3.960 0.004 0.000 0.292 72 G HA3 -0.028 3.935 3.960 0.004 0.000 0.292 72 G C 0.326 175.166 174.900 -0.100 0.000 1.040 72 G CA 0.160 45.225 45.100 -0.058 0.000 0.942 72 G HN 0.857 nan 8.290 nan 0.000 0.506 73 A N -1.420 121.336 122.820 -0.106 0.000 2.288 73 A HA 1.022 5.345 4.320 0.004 0.000 0.328 73 A C 0.544 178.051 177.584 -0.129 0.000 1.123 73 A CA 0.007 51.943 52.037 -0.168 0.000 0.861 73 A CB 1.837 20.743 19.000 -0.156 0.000 1.272 73 A HN 1.850 nan 8.150 nan 0.000 0.490 74 V N -1.752 118.061 119.914 -0.167 0.000 3.155 74 V HA 0.792 4.914 4.120 0.004 0.000 0.313 74 V C -0.576 175.447 176.094 -0.119 0.000 1.162 74 V CA -0.806 61.426 62.300 -0.115 0.000 1.048 74 V CB 2.028 33.793 31.823 -0.097 0.000 1.092 74 V HN 0.875 nan 8.190 nan 0.000 0.447 75 N N 0.099 118.754 118.700 -0.074 0.000 2.752 75 N HA 0.532 5.274 4.740 0.004 0.000 0.260 75 N C 0.493 175.945 175.510 -0.097 0.000 1.562 75 N CA 0.206 53.227 53.050 -0.048 0.000 0.788 75 N CB 1.035 39.530 38.487 0.014 0.000 1.192 75 N HN 1.027 nan 8.380 nan 0.000 0.503 76 A N 0.397 123.122 122.820 -0.157 0.000 1.972 76 A HA -0.101 4.221 4.320 0.004 0.000 0.219 76 A C 1.801 179.184 177.584 -0.335 0.000 1.169 76 A CA 1.251 53.163 52.037 -0.209 0.000 0.635 76 A CB -0.561 18.318 19.000 -0.202 0.000 0.810 76 A HN 0.670 nan 8.150 nan 0.000 0.446 77 c N -1.519 117.029 118.600 -0.087 0.000 2.576 77 c HA 0.207 4.779 4.570 0.004 0.000 0.267 77 c C 0.662 174.649 174.090 -0.172 0.000 1.364 77 c CA 0.208 56.476 56.329 -0.101 0.000 1.723 77 c CB -2.210 40.357 42.510 0.095 0.000 1.778 77 c HN 0.814 nan 8.230 nan 0.000 0.572 78 H N -1.078 118.040 119.070 0.079 0.000 2.756 78 H HA -0.144 4.415 4.556 0.004 0.000 0.315 78 H C -0.371 174.979 175.328 0.037 0.000 1.210 78 H CA 0.224 56.300 56.048 0.046 0.000 1.150 78 H CB -1.845 27.940 29.762 0.039 0.000 1.463 78 H HN 0.474 nan 8.280 nan 0.000 0.427 79 L N -0.542 120.744 121.223 0.105 0.000 2.376 79 L HA 0.482 4.824 4.340 0.004 0.000 0.258 79 L C 0.350 177.233 176.870 0.022 0.000 1.013 79 L CA -1.028 53.850 54.840 0.064 0.000 0.822 79 L CB 2.135 44.222 42.059 0.047 0.000 1.388 79 L HN 0.184 nan 8.230 nan 0.000 0.413 80 S N -0.625 115.074 115.700 -0.002 0.000 2.580 80 S HA 0.094 4.567 4.470 0.004 0.000 0.274 80 S C 1.029 175.565 174.600 -0.107 0.000 1.329 80 S CA -0.680 57.493 58.200 -0.045 0.000 1.036 80 S CB 1.005 64.183 63.200 -0.037 0.000 0.919 80 S HN 0.693 nan 8.310 nan 0.000 0.515 81 c N 3.388 121.850 118.600 -0.230 0.000 2.419 81 c HA -0.009 4.564 4.570 0.004 0.000 0.283 81 c C 3.016 176.873 174.090 -0.388 0.000 1.373 81 c CA 0.905 56.940 56.329 -0.491 0.000 1.781 81 c CB -1.936 39.854 42.510 -1.200 0.000 1.886 81 c HN 0.990 nan 8.230 nan 0.000 0.520 82 S N 1.158 116.737 115.700 -0.203 0.000 2.382 82 S HA -0.133 4.339 4.470 0.004 0.000 0.228 82 S C 2.066 176.649 174.600 -0.028 0.000 1.027 82 S CA 1.457 59.613 58.200 -0.073 0.000 0.991 82 S CB -0.276 62.906 63.200 -0.031 0.000 0.823 82 S HN 0.643 nan 8.310 nan 0.000 0.469 83 A N 1.038 123.839 122.820 -0.031 0.000 2.024 83 A HA 0.057 4.379 4.320 0.004 0.000 0.220 83 A C 1.866 179.467 177.584 0.030 0.000 1.164 83 A CA 1.200 53.240 52.037 0.005 0.000 0.643 83 A CB -0.596 18.411 19.000 0.012 0.000 0.806 83 A HN 0.617 nan 8.150 nan 0.000 0.451 84 L N -0.928 120.315 121.223 0.033 0.000 2.612 84 L HA 0.172 4.514 4.340 0.004 0.000 0.230 84 L C 0.906 177.846 176.870 0.116 0.000 1.140 84 L CA 0.020 54.914 54.840 0.089 0.000 0.896 84 L CB -0.077 42.063 42.059 0.134 0.000 1.065 84 L HN 0.322 nan 8.230 nan 0.000 0.447 85 L N -1.733 119.546 121.223 0.095 0.000 2.808 85 L HA 0.248 4.590 4.340 0.004 0.000 0.246 85 L C 0.503 177.417 176.870 0.072 0.000 1.153 85 L CA -0.208 54.697 54.840 0.108 0.000 0.956 85 L CB 0.174 42.314 42.059 0.135 0.000 1.270 85 L HN 0.093 nan 8.230 nan 0.000 0.528 86 D N 0.578 121.013 120.400 0.059 0.000 2.358 86 D HA -0.023 4.619 4.640 0.004 0.000 0.244 86 D C 0.358 176.690 176.300 0.053 0.000 1.163 86 D CA 0.129 54.156 54.000 0.046 0.000 0.945 86 D CB 1.583 42.407 40.800 0.039 0.000 1.152 86 D HN -0.039 nan 8.370 nan 0.000 0.451 87 D N 0.027 120.449 120.400 0.036 0.000 2.277 87 D HA -0.087 4.556 4.640 0.004 0.000 0.208 87 D C 0.479 176.825 176.300 0.076 0.000 0.962 87 D CA 0.509 54.527 54.000 0.031 0.000 0.865 87 D CB 0.023 40.805 40.800 -0.031 0.000 0.939 87 D HN 0.317 nan 8.370 nan 0.000 0.510 88 N N 1.396 120.134 118.700 0.064 0.000 2.419 88 N HA 0.044 4.787 4.740 0.004 0.000 0.264 88 N C 0.949 176.506 175.510 0.078 0.000 1.031 88 N CA -0.151 52.945 53.050 0.076 0.000 0.951 88 N CB 1.018 39.531 38.487 0.042 0.000 1.101 88 N HN 0.065 nan 8.380 nan 0.000 0.488 89 I N 1.403 122.027 120.570 0.089 0.000 3.735 89 I HA 0.165 4.338 4.170 0.004 0.000 0.310 89 I C 1.595 177.718 176.117 0.011 0.000 1.270 89 I CA -0.235 61.085 61.300 0.032 0.000 1.207 89 I CB -0.090 37.882 38.000 -0.047 0.000 1.013 89 I HN 0.333 nan 8.210 nan 0.000 0.452 90 A N 2.294 125.121 122.820 0.011 0.000 1.903 90 A HA -0.253 4.069 4.320 0.004 0.000 0.219 90 A C 1.958 179.536 177.584 -0.009 0.000 1.191 90 A CA 2.463 54.495 52.037 -0.008 0.000 0.638 90 A CB -0.640 18.358 19.000 -0.005 0.000 0.823 90 A HN 0.539 nan 8.150 nan 0.000 0.451 91 D N -0.417 119.991 120.400 0.013 0.000 2.183 91 D HA 0.064 4.706 4.640 0.004 0.000 0.203 91 D C 2.193 178.513 176.300 0.033 0.000 0.969 91 D CA 1.213 55.224 54.000 0.019 0.000 0.842 91 D CB -0.334 40.485 40.800 0.031 0.000 0.957 91 D HN 0.461 nan 8.370 nan 0.000 0.484 92 A N 0.834 123.690 122.820 0.059 0.000 1.930 92 A HA -0.102 4.220 4.320 0.004 0.000 0.217 92 A C 2.511 180.172 177.584 0.127 0.000 1.175 92 A CA 0.882 52.995 52.037 0.128 0.000 0.627 92 A CB -0.618 18.474 19.000 0.154 0.000 0.815 92 A HN 0.116 nan 8.150 nan 0.000 0.443 93 V N -0.223 119.718 119.914 0.046 0.000 2.358 93 V HA -0.210 3.912 4.120 0.004 0.000 0.246 93 V C 3.038 178.991 176.094 -0.235 0.000 1.047 93 V CA 1.824 64.049 62.300 -0.125 0.000 1.035 93 V CB -1.055 30.672 31.823 -0.160 0.000 0.658 93 V HN 0.600 nan 8.190 nan 0.000 0.452 94 A N -1.341 121.393 122.820 -0.142 0.000 1.972 94 A HA -0.282 4.041 4.320 0.004 0.000 0.219 94 A C 2.378 179.889 177.584 -0.121 0.000 1.169 94 A CA 2.038 53.989 52.037 -0.144 0.000 0.635 94 A CB -0.995 17.964 19.000 -0.068 0.000 0.810 94 A HN 0.627 nan 8.150 nan 0.000 0.446 95 c N -1.078 117.480 118.600 -0.070 0.000 2.486 95 c HA 0.295 4.868 4.570 0.004 0.000 0.279 95 c C 3.112 177.123 174.090 -0.133 0.000 1.302 95 c CA 0.894 57.199 56.329 -0.041 0.000 1.720 95 c CB -1.191 41.346 42.510 0.044 0.000 2.030 95 c HN 0.674 nan 8.230 nan 0.000 0.490 96 A N 0.590 123.313 122.820 -0.163 0.000 1.972 96 A HA -0.173 4.150 4.320 0.004 0.000 0.219 96 A C 2.169 179.645 177.584 -0.182 0.000 1.169 96 A CA 1.796 53.714 52.037 -0.200 0.000 0.635 96 A CB -0.556 18.088 19.000 -0.593 0.000 0.810 96 A HN 0.772 nan 8.150 nan 0.000 0.446 97 K N -0.845 119.356 120.400 -0.331 0.000 2.097 97 K HA -0.160 4.162 4.320 0.004 0.000 0.206 97 K C 2.276 178.845 176.600 -0.052 0.000 1.049 97 K CA 1.514 57.587 56.287 -0.357 0.000 0.933 97 K CB -0.124 31.908 32.500 -0.781 0.000 0.717 97 K HN 0.407 nan 8.250 nan 0.000 0.442 98 R N 1.228 121.678 120.500 -0.084 0.000 2.092 98 R HA -0.081 4.261 4.340 0.004 0.000 0.231 98 R C 1.841 178.080 176.300 -0.103 0.000 1.119 98 R CA 1.172 57.270 56.100 -0.004 0.000 0.970 98 R CB -0.553 29.777 30.300 0.051 0.000 0.864 98 R HN -0.061 nan 8.270 nan 0.000 0.440 99 V N 0.806 120.454 119.914 -0.443 0.000 2.343 99 V HA -0.222 3.900 4.120 0.004 0.000 0.247 99 V C 2.211 178.100 176.094 -0.342 0.000 1.051 99 V CA 1.800 63.540 62.300 -0.933 0.000 1.036 99 V CB -0.491 30.605 31.823 -1.212 0.000 0.654 99 V HN 0.483 nan 8.190 nan 0.000 0.451 100 V N -1.441 118.418 119.914 -0.092 0.000 3.444 100 V HA -0.011 4.111 4.120 0.004 0.000 0.271 100 V C 2.051 178.177 176.094 0.054 0.000 1.188 100 V CA 1.219 63.532 62.300 0.021 0.000 1.168 100 V CB -1.023 30.880 31.823 0.133 0.000 0.810 100 V HN 0.443 nan 8.190 nan 0.000 0.500 101 R N 0.300 120.849 120.500 0.082 0.000 2.299 101 R HA 0.153 4.495 4.340 0.004 0.000 0.197 101 R C 0.086 176.413 176.300 0.045 0.000 0.971 101 R CA 0.237 56.384 56.100 0.078 0.000 1.030 101 R CB -0.050 30.320 30.300 0.117 0.000 0.932 101 R HN 0.530 nan 8.270 nan 0.000 0.477 102 D N -0.117 120.306 120.400 0.040 0.000 2.348 102 D HA 0.118 4.760 4.640 0.004 0.000 0.249 102 D C -1.397 174.896 176.300 -0.012 0.000 1.110 102 D CA -2.145 51.876 54.000 0.035 0.000 0.967 102 D CB 0.881 41.726 40.800 0.076 0.000 1.139 102 D HN -0.246 nan 8.370 nan 0.000 0.466 103 P HA -0.222 nan 4.420 nan 0.000 0.217 103 P C 0.916 178.185 177.300 -0.052 0.000 1.162 103 P CA 1.604 64.684 63.100 -0.034 0.000 0.901 103 P CB 0.182 31.863 31.700 -0.030 0.000 0.793 104 Q N -0.963 118.800 119.800 -0.061 0.000 2.364 104 Q HA 0.008 4.351 4.340 0.004 0.000 0.209 104 Q C 1.461 177.390 176.000 -0.117 0.000 0.977 104 Q CA 0.731 56.487 55.803 -0.078 0.000 0.885 104 Q CB -0.595 28.090 28.738 -0.087 0.000 0.941 104 Q HN 0.310 nan 8.270 nan 0.000 0.464 105 G N 1.576 110.303 108.800 -0.122 0.000 2.594 105 G HA2 -0.385 3.577 3.960 0.004 0.000 0.297 105 G HA3 -0.385 3.577 3.960 0.004 0.000 0.297 105 G C 0.549 175.320 174.900 -0.215 0.000 1.273 105 G CA 0.262 45.266 45.100 -0.161 0.000 0.974 105 G HN 0.415 nan 8.290 nan 0.000 0.552 106 I N 1.218 121.569 120.570 -0.366 0.000 2.700 106 I HA -0.024 4.148 4.170 0.004 0.000 0.261 106 I C 2.631 178.549 176.117 -0.332 0.000 1.219 106 I CA 1.825 62.845 61.300 -0.468 0.000 1.463 106 I CB -0.143 37.155 38.000 -1.170 0.000 1.092 106 I HN 0.482 nan 8.210 nan 0.000 0.452 107 R N 0.377 120.715 120.500 -0.270 0.000 2.285 107 R HA 0.004 4.346 4.340 0.004 0.000 0.213 107 R C 2.258 178.577 176.300 0.030 0.000 1.068 107 R CA 0.801 56.896 56.100 -0.007 0.000 1.004 107 R CB -0.397 29.915 30.300 0.020 0.000 0.873 107 R HN 0.451 nan 8.270 nan 0.000 0.467 108 A N 0.606 123.373 122.820 -0.088 0.000 2.024 108 A HA -0.137 4.185 4.320 0.004 0.000 0.220 108 A C 0.323 177.807 177.584 -0.166 0.000 1.164 108 A CA 0.675 52.588 52.037 -0.208 0.000 0.643 108 A CB -0.181 18.547 19.000 -0.453 0.000 0.806 108 A HN 0.291 nan 8.150 nan 0.000 0.451 109 W N -0.314 120.994 121.300 0.013 0.000 2.308 109 W HA 0.352 5.014 4.660 0.004 0.000 0.311 109 W C 1.048 177.648 176.519 0.134 0.000 1.088 109 W CA -0.770 56.625 57.345 0.084 0.000 1.309 109 W CB 1.219 30.738 29.460 0.097 0.000 1.229 109 W HN 0.020 nan 8.180 nan 0.000 0.427 110 V N 4.871 124.963 119.914 0.297 0.000 2.469 110 V HA -0.295 3.828 4.120 0.004 0.000 0.251 110 V C 2.053 178.265 176.094 0.196 0.000 1.064 110 V CA 2.791 65.218 62.300 0.210 0.000 1.066 110 V CB -0.356 31.543 31.823 0.127 0.000 0.667 110 V HN 0.636 nan 8.190 nan 0.000 0.461 111 A N -1.448 121.513 122.820 0.235 0.000 2.015 111 A HA -0.248 4.074 4.320 0.004 0.000 0.219 111 A C 1.888 179.536 177.584 0.106 0.000 1.163 111 A CA 1.635 53.753 52.037 0.135 0.000 0.646 111 A CB -0.910 18.194 19.000 0.172 0.000 0.806 111 A HN 0.844 nan 8.150 nan 0.000 0.448 112 W N 0.810 122.140 121.300 0.050 0.000 2.358 112 W HA -0.160 4.502 4.660 0.004 0.000 0.303 112 W C 2.310 178.807 176.519 -0.037 0.000 1.208 112 W CA 1.887 59.227 57.345 -0.010 0.000 1.274 112 W CB -0.093 29.373 29.460 0.011 0.000 1.138 112 W HN 0.246 nan 8.180 nan 0.000 0.515 113 R N -0.024 120.591 120.500 0.191 0.000 2.081 113 R HA -0.177 4.166 4.340 0.004 0.000 0.235 113 R C 1.930 178.105 176.300 -0.209 0.000 1.131 113 R CA 1.736 57.810 56.100 -0.043 0.000 0.960 113 R CB -0.803 29.557 30.300 0.100 0.000 0.856 113 R HN 0.231 nan 8.270 nan 0.000 0.436 114 N N 0.385 118.993 118.700 -0.153 0.000 2.142 114 N HA -0.109 4.633 4.740 0.004 0.000 0.186 114 N C 1.504 176.807 175.510 -0.344 0.000 1.023 114 N CA 1.198 54.120 53.050 -0.214 0.000 0.852 114 N CB -0.025 38.354 38.487 -0.181 0.000 0.998 114 N HN 0.236 nan 8.380 nan 0.000 0.424 115 R N -0.902 119.327 120.500 -0.452 0.000 2.335 115 R HA 0.306 4.648 4.340 0.004 0.000 0.210 115 R C 1.013 177.019 176.300 -0.492 0.000 0.892 115 R CA 0.163 55.886 56.100 -0.630 0.000 1.048 115 R CB 0.275 29.852 30.300 -1.206 0.000 1.067 115 R HN 0.265 nan 8.270 nan 0.000 0.524 116 c N -0.142 118.099 118.600 -0.598 0.000 3.095 116 c HA 0.158 4.731 4.570 0.004 0.000 0.472 116 c C 1.191 174.783 174.090 -0.830 0.000 1.348 116 c CA -0.435 55.505 56.329 -0.649 0.000 2.206 116 c CB 0.144 42.145 42.510 -0.849 0.000 3.088 116 c HN 0.384 nan 8.230 nan 0.000 0.599 117 Q N 2.139 121.201 119.800 -1.230 0.000 2.300 117 Q HA 0.050 4.392 4.340 0.004 0.000 0.280 117 Q C -0.124 175.619 176.000 -0.429 0.000 1.033 117 Q CA 0.903 56.095 55.803 -1.018 0.000 0.903 117 Q CB -0.082 28.055 28.738 -1.002 0.000 1.195 117 Q HN 0.663 nan 8.270 nan 0.000 0.386 118 N N 1.691 120.243 118.700 -0.246 0.000 2.747 118 N HA -0.213 4.529 4.740 0.004 0.000 0.249 118 N C -1.149 174.292 175.510 -0.116 0.000 1.107 118 N CA 0.649 53.621 53.050 -0.129 0.000 0.707 118 N CB -0.377 38.048 38.487 -0.103 0.000 1.054 118 N HN 0.559 nan 8.380 nan 0.000 0.555 119 R N 0.110 120.538 120.500 -0.120 0.000 2.919 119 R HA 0.336 4.678 4.340 0.004 0.000 0.260 119 R C -0.728 175.564 176.300 -0.012 0.000 1.067 119 R CA -0.851 55.209 56.100 -0.067 0.000 1.003 119 R CB 0.738 31.000 30.300 -0.062 0.000 1.192 119 R HN -0.014 nan 8.270 nan 0.000 0.488 120 D N 1.696 122.101 120.400 0.008 0.000 2.374 120 D HA 0.078 4.721 4.640 0.004 0.000 0.240 120 D C 0.782 177.125 176.300 0.070 0.000 1.229 120 D CA -0.265 53.751 54.000 0.027 0.000 0.895 120 D CB 0.964 41.770 40.800 0.009 0.000 1.046 120 D HN 0.368 nan 8.370 nan 0.000 0.498 121 V N 1.952 121.941 119.914 0.126 0.000 3.514 121 V HA 0.234 4.356 4.120 0.004 0.000 0.301 121 V C 1.834 178.068 176.094 0.234 0.000 1.346 121 V CA -0.108 62.358 62.300 0.276 0.000 1.156 121 V CB -0.497 31.523 31.823 0.327 0.000 1.029 121 V HN 0.309 nan 8.190 nan 0.000 0.428 122 R N 1.730 122.292 120.500 0.103 0.000 2.127 122 R HA -0.206 4.136 4.340 0.004 0.000 0.238 122 R C 2.416 178.733 176.300 0.028 0.000 1.134 122 R CA 2.090 58.234 56.100 0.074 0.000 0.975 122 R CB -0.385 29.938 30.300 0.038 0.000 0.865 122 R HN 0.886 nan 8.270 nan 0.000 0.447 123 Q N -0.170 119.580 119.800 -0.083 0.000 2.152 123 Q HA -0.236 4.106 4.340 0.004 0.000 0.206 123 Q C 1.261 177.151 176.000 -0.184 0.000 0.985 123 Q CA 1.860 57.551 55.803 -0.187 0.000 0.863 123 Q CB -0.639 27.894 28.738 -0.343 0.000 0.904 123 Q HN 0.419 nan 8.270 nan 0.000 0.422 124 Y N 1.171 121.522 120.300 0.084 0.000 2.256 124 Y HA -0.117 4.435 4.550 0.003 0.000 0.288 124 Y C 2.250 178.190 175.900 0.067 0.000 1.155 124 Y CA 1.268 59.428 58.100 0.099 0.000 1.203 124 Y CB -0.013 38.532 38.460 0.141 0.000 0.980 124 Y HN 0.267 nan 8.280 nan 0.000 0.530 125 V N -1.595 118.422 119.914 0.171 0.000 3.528 125 V HA 0.158 4.280 4.120 0.004 0.000 0.294 125 V C 0.355 176.485 176.094 0.060 0.000 1.404 125 V CA -0.437 61.928 62.300 0.108 0.000 1.065 125 V CB -0.911 30.976 31.823 0.107 0.000 0.904 125 V HN 0.310 nan 8.190 nan 0.000 0.435 126 Q N 1.517 121.342 119.800 0.041 0.000 2.300 126 Q HA 0.460 4.802 4.340 0.004 0.000 0.280 126 Q C 1.060 177.069 176.000 0.015 0.000 1.033 126 Q CA 0.837 56.652 55.803 0.020 0.000 0.903 126 Q CB 0.477 29.217 28.738 0.002 0.000 1.195 126 Q HN 1.079 nan 8.270 nan 0.000 0.386 127 G N 2.047 110.855 108.800 0.014 0.000 2.162 127 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 127 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 127 G C 0.478 175.385 174.900 0.011 0.000 0.976 127 G CA 0.145 45.252 45.100 0.011 0.000 0.655 127 G HN 0.769 nan 8.290 nan 0.000 0.533 128 c N 0.437 119.046 118.600 0.015 0.000 2.626 128 c HA 0.545 5.117 4.570 0.004 0.000 0.266 128 c C 2.310 176.407 174.090 0.012 0.000 1.317 128 c CA 0.530 56.866 56.329 0.012 0.000 1.716 128 c CB -0.967 41.550 42.510 0.011 0.000 1.819 128 c HN 2.064 nan 8.230 nan 0.000 0.578 129 G N 1.148 109.957 108.800 0.015 0.000 2.147 129 G HA2 -0.166 3.796 3.960 0.004 0.000 0.244 129 G HA3 -0.166 3.796 3.960 0.004 0.000 0.244 129 G C 0.049 174.959 174.900 0.016 0.000 1.005 129 G CA 0.578 45.686 45.100 0.014 0.000 0.713 129 G HN 0.875 nan 8.290 nan 0.000 0.515 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.841 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556