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 1ge3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQGRD 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 56.218 56.287 -0.115 0.000 0.838 1 K CB 0.000 32.339 32.500 -0.268 0.000 1.064 2 V N 5.027 124.907 119.914 -0.057 0.000 2.293 2 V HA 0.402 4.525 4.120 0.004 0.000 0.275 2 V C -0.271 175.852 176.094 0.049 0.000 1.021 2 V CA -0.611 61.722 62.300 0.055 0.000 0.815 2 V CB 0.201 32.050 31.823 0.043 0.000 1.025 2 V HN 0.578 nan 8.190 nan 0.000 0.448 3 F N 2.516 122.480 119.950 0.023 0.000 2.490 3 F HA 0.235 4.765 4.527 0.004 0.000 0.336 3 F C 1.296 177.086 175.800 -0.017 0.000 1.178 3 F CA 0.144 58.124 58.000 -0.034 0.000 1.301 3 F CB 0.630 39.553 39.000 -0.129 0.000 1.175 3 F HN 0.414 nan 8.300 nan 0.000 0.593 4 E N 1.542 121.834 120.200 0.153 0.000 2.319 4 E HA 0.137 4.489 4.350 0.004 0.000 0.268 4 E C 0.985 177.566 176.600 -0.031 0.000 1.050 4 E CA -0.458 55.990 56.400 0.080 0.000 0.878 4 E CB 1.006 30.733 29.700 0.044 0.000 1.066 4 E HN 0.584 nan 8.360 nan 0.000 0.406 5 R N 1.439 121.906 120.500 -0.056 0.000 2.122 5 R HA -0.211 4.132 4.340 0.004 0.000 0.236 5 R C 1.901 178.103 176.300 -0.164 0.000 1.129 5 R CA 2.523 58.501 56.100 -0.203 0.000 0.925 5 R CB -0.497 29.822 30.300 0.032 0.000 0.850 5 R HN 0.602 nan 8.270 nan 0.000 0.431 6 c N 0.572 119.141 118.600 -0.052 0.000 2.432 6 c HA -0.033 4.540 4.570 0.004 0.000 0.280 6 c C 2.542 176.616 174.090 -0.027 0.000 1.353 6 c CA 0.722 57.032 56.329 -0.031 0.000 1.766 6 c CB -0.894 41.614 42.510 -0.003 0.000 1.924 6 c HN 0.666 nan 8.230 nan 0.000 0.509 7 E N 0.741 120.942 120.200 0.002 0.000 2.058 7 E HA -0.251 4.101 4.350 0.004 0.000 0.194 7 E C 2.058 178.693 176.600 0.058 0.000 0.997 7 E CA 1.245 57.686 56.400 0.069 0.000 0.801 7 E CB -0.203 29.579 29.700 0.137 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.450 8 L N 0.889 122.071 121.223 -0.069 0.000 2.056 8 L HA -0.050 4.293 4.340 0.004 0.000 0.207 8 L C 2.294 178.995 176.870 -0.282 0.000 1.078 8 L CA 2.113 56.708 54.840 -0.408 0.000 0.749 8 L CB -0.745 40.870 42.059 -0.739 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.157 122.553 122.820 -0.182 0.000 1.883 9 A HA -0.244 4.079 4.320 0.004 0.000 0.217 9 A C 2.422 179.968 177.584 -0.064 0.000 1.186 9 A CA 2.020 54.000 52.037 -0.095 0.000 0.624 9 A CB -0.571 18.405 19.000 -0.039 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 R N -1.135 119.337 120.500 -0.046 0.000 2.092 10 R HA -0.068 4.275 4.340 0.004 0.000 0.231 10 R C 2.268 178.547 176.300 -0.036 0.000 1.119 10 R CA 1.681 57.767 56.100 -0.025 0.000 0.970 10 R CB -0.779 29.518 30.300 -0.005 0.000 0.864 10 R HN 0.531 nan 8.270 nan 0.000 0.440 11 T N 1.854 116.379 114.554 -0.049 0.000 2.746 11 T HA -0.090 4.263 4.350 0.004 0.000 0.267 11 T C 1.915 176.552 174.700 -0.105 0.000 1.039 11 T CA 1.068 63.136 62.100 -0.053 0.000 1.142 11 T CB -0.140 68.706 68.868 -0.037 0.000 0.866 11 T HN 0.128 nan 8.240 nan 0.000 0.444 12 L N 0.505 121.636 121.223 -0.154 0.000 2.056 12 L HA -0.066 4.277 4.340 0.004 0.000 0.207 12 L C 2.752 179.549 176.870 -0.122 0.000 1.078 12 L CA 1.295 56.034 54.840 -0.169 0.000 0.749 12 L CB -0.468 41.487 42.059 -0.172 0.000 0.901 12 L HN 0.197 nan 8.230 nan 0.000 0.433 13 K N 0.377 120.736 120.400 -0.068 0.000 2.057 13 K HA -0.216 4.107 4.320 0.004 0.000 0.207 13 K C 2.321 178.901 176.600 -0.033 0.000 1.049 13 K CA 1.377 57.645 56.287 -0.031 0.000 0.931 13 K CB 0.016 32.512 32.500 -0.008 0.000 0.714 13 K HN 0.095 nan 8.250 nan 0.000 0.440 14 R N 0.334 120.812 120.500 -0.037 0.000 2.120 14 R HA -0.009 4.334 4.340 0.004 0.000 0.234 14 R C 1.794 178.069 176.300 -0.041 0.000 1.123 14 R CA 0.890 56.973 56.100 -0.028 0.000 0.975 14 R CB 0.008 30.295 30.300 -0.020 0.000 0.866 14 R HN 0.192 nan 8.270 nan 0.000 0.446 15 L N -0.436 120.745 121.223 -0.071 0.000 2.627 15 L HA 0.197 4.540 4.340 0.004 0.000 0.233 15 L C 0.839 177.640 176.870 -0.115 0.000 1.144 15 L CA 0.372 55.154 54.840 -0.096 0.000 0.892 15 L CB 0.362 42.343 42.059 -0.130 0.000 1.039 15 L HN 0.455 nan 8.230 nan 0.000 0.442 16 G N -0.307 108.448 108.800 -0.075 0.000 2.182 16 G HA2 -0.276 3.687 3.960 0.004 0.000 0.248 16 G HA3 -0.276 3.687 3.960 0.004 0.000 0.248 16 G C 0.729 175.607 174.900 -0.037 0.000 1.042 16 G CA 0.180 45.260 45.100 -0.034 0.000 0.775 16 G HN 0.162 nan 8.290 nan 0.000 0.501 17 M N -0.059 119.474 119.600 -0.112 0.000 2.510 17 M HA 0.146 4.629 4.480 0.004 0.000 0.256 17 M C 0.821 177.205 176.300 0.139 0.000 1.132 17 M CA 0.125 55.327 55.300 -0.164 0.000 1.105 17 M CB -0.330 31.923 32.600 -0.579 0.000 1.375 17 M HN 0.240 nan 8.290 nan 0.000 0.477 18 D N 1.390 121.862 120.400 0.120 0.000 2.349 18 D HA 0.283 4.925 4.640 0.004 0.000 0.266 18 D C 1.160 177.565 176.300 0.176 0.000 1.293 18 D CA 1.168 55.267 54.000 0.166 0.000 0.926 18 D CB 0.108 40.967 40.800 0.098 0.000 1.090 18 D HN 0.584 nan 8.370 nan 0.000 0.502 19 G N 3.676 112.604 108.800 0.213 0.000 2.143 19 G HA2 -0.333 3.629 3.960 0.004 0.000 0.249 19 G HA3 -0.333 3.629 3.960 0.004 0.000 0.249 19 G C 0.265 175.259 174.900 0.157 0.000 0.981 19 G CA 0.129 45.313 45.100 0.140 0.000 0.665 19 G HN 0.597 nan 8.290 nan 0.000 0.528 20 Y N 2.347 122.762 120.300 0.191 0.000 2.650 20 Y HA 0.348 4.901 4.550 0.005 0.000 0.331 20 Y C 1.504 177.485 175.900 0.135 0.000 1.165 20 Y CA 0.374 58.573 58.100 0.165 0.000 1.473 20 Y CB 0.356 38.931 38.460 0.191 0.000 1.224 20 Y HN 0.359 nan 8.280 nan 0.000 0.533 21 R N 4.196 124.403 120.500 -0.488 0.000 3.405 21 R HA -0.214 4.129 4.340 0.004 0.000 0.258 21 R C 1.022 177.238 176.300 -0.140 0.000 1.030 21 R CA 0.955 56.868 56.100 -0.313 0.000 0.691 21 R CB -2.255 27.889 30.300 -0.260 0.000 1.093 21 R HN 1.399 nan 8.270 nan 0.000 0.448 22 G N -0.559 108.183 108.800 -0.097 0.000 2.168 22 G HA2 -0.335 3.627 3.960 0.004 0.000 0.263 22 G HA3 -0.335 3.627 3.960 0.004 0.000 0.263 22 G C 0.295 175.152 174.900 -0.072 0.000 0.977 22 G CA 0.478 45.539 45.100 -0.066 0.000 0.659 22 G HN 0.462 nan 8.290 nan 0.000 0.533 23 I N 2.365 122.890 120.570 -0.074 0.000 2.304 23 I HA 0.397 4.569 4.170 0.004 0.000 0.291 23 I C 1.178 177.262 176.117 -0.054 0.000 1.018 23 I CA -0.231 60.945 61.300 -0.208 0.000 1.260 23 I CB 1.476 39.118 38.000 -0.596 0.000 1.390 23 I HN 0.308 nan 8.210 nan 0.000 0.475 24 S N 5.623 121.297 115.700 -0.044 0.000 2.584 24 S HA 0.083 4.556 4.470 0.004 0.000 0.270 24 S C 0.977 175.667 174.600 0.151 0.000 1.346 24 S CA -0.640 57.601 58.200 0.068 0.000 1.018 24 S CB 1.148 64.385 63.200 0.062 0.000 0.899 24 S HN 0.618 nan 8.310 nan 0.000 0.542 25 L N 2.440 123.795 121.223 0.220 0.000 2.042 25 L HA 0.023 4.365 4.340 0.004 0.000 0.210 25 L C 2.630 179.631 176.870 0.218 0.000 1.076 25 L CA 2.409 57.412 54.840 0.272 0.000 0.749 25 L CB -1.647 40.508 42.059 0.160 0.000 0.893 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.694 122.224 122.820 0.164 0.000 1.978 26 A HA -0.228 4.095 4.320 0.004 0.000 0.220 26 A C 2.140 179.805 177.584 0.135 0.000 1.170 26 A CA 1.885 54.029 52.037 0.179 0.000 0.636 26 A CB -0.743 18.373 19.000 0.192 0.000 0.810 26 A HN 0.642 nan 8.150 nan 0.000 0.448 27 N N -1.171 117.587 118.700 0.096 0.000 2.216 27 N HA -0.156 4.586 4.740 0.004 0.000 0.183 27 N C 1.620 177.135 175.510 0.009 0.000 1.017 27 N CA 1.360 54.460 53.050 0.085 0.000 0.861 27 N CB -0.336 38.151 38.487 0.001 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 1.162 122.442 121.300 -0.032 0.000 2.388 28 W HA 0.022 4.684 4.660 0.004 0.000 0.294 28 W C 2.412 178.916 176.519 -0.025 0.000 1.212 28 W CA 0.094 57.375 57.345 -0.107 0.000 1.271 28 W CB -0.124 29.260 29.460 -0.126 0.000 1.126 28 W HN -0.003 nan 8.180 nan 0.000 0.535 29 M N -0.720 118.996 119.600 0.193 0.000 2.086 29 M HA -0.201 4.282 4.480 0.004 0.000 0.261 29 M C 2.236 178.468 176.300 -0.113 0.000 1.067 29 M CA 1.281 56.633 55.300 0.087 0.000 1.116 29 M CB -1.941 30.715 32.600 0.095 0.000 1.348 29 M HN 0.194 nan 8.290 nan 0.000 0.407 30 c N 0.651 119.009 118.600 -0.403 0.000 2.425 30 c HA -0.160 4.413 4.570 0.004 0.000 0.277 30 c C 2.825 176.884 174.090 -0.052 0.000 1.280 30 c CA 0.888 56.833 56.329 -0.641 0.000 1.744 30 c CB -1.271 40.992 42.510 -0.411 0.000 1.989 30 c HN 0.528 nan 8.230 nan 0.000 0.491 31 L N 2.091 123.364 121.223 0.083 0.000 1.994 31 L HA 0.082 4.425 4.340 0.004 0.000 0.208 31 L C 2.682 179.615 176.870 0.105 0.000 1.071 31 L CA 2.730 57.636 54.840 0.110 0.000 0.745 31 L CB -1.090 40.919 42.059 -0.083 0.000 0.892 31 L HN 0.317 nan 8.230 nan 0.000 0.431 32 A N -0.408 122.524 122.820 0.187 0.000 1.940 32 A HA -0.272 4.050 4.320 0.004 0.000 0.219 32 A C 2.320 179.890 177.584 -0.023 0.000 1.176 32 A CA 2.072 54.192 52.037 0.138 0.000 0.631 32 A CB -0.688 18.405 19.000 0.155 0.000 0.814 32 A HN 0.526 nan 8.150 nan 0.000 0.446 33 K N -0.753 119.557 120.400 -0.150 0.000 2.009 33 K HA -0.182 4.141 4.320 0.004 0.000 0.210 33 K C 1.593 177.809 176.600 -0.640 0.000 1.049 33 K CA 2.044 57.897 56.287 -0.723 0.000 0.929 33 K CB -0.686 31.402 32.500 -0.688 0.000 0.714 33 K HN 0.617 nan 8.250 nan 0.000 0.440 34 W N 1.109 122.336 121.300 -0.120 0.000 2.518 34 W HA 0.035 4.696 4.660 0.002 0.000 0.273 34 W C 2.092 178.597 176.519 -0.024 0.000 1.247 34 W CA 0.349 57.658 57.345 -0.060 0.000 1.288 34 W CB 0.202 29.642 29.460 -0.033 0.000 1.107 34 W HN 0.134 nan 8.180 nan 0.000 0.586 35 E N -0.376 119.909 120.200 0.142 0.000 2.076 35 E HA -0.106 4.246 4.350 0.004 0.000 0.190 35 E C 1.949 178.589 176.600 0.067 0.000 0.979 35 E CA 1.805 58.286 56.400 0.135 0.000 0.807 35 E CB -0.379 29.401 29.700 0.133 0.000 0.761 35 E HN 0.330 nan 8.360 nan 0.000 0.454 36 S N -2.571 113.118 115.700 -0.019 0.000 2.744 36 S HA 0.323 4.795 4.470 0.004 0.000 0.265 36 S C 1.258 175.794 174.600 -0.107 0.000 1.065 36 S CA 0.454 58.633 58.200 -0.036 0.000 1.191 36 S CB 1.045 64.234 63.200 -0.017 0.000 1.150 36 S HN 0.236 nan 8.310 nan 0.000 0.646 37 G N 1.468 110.112 108.800 -0.260 0.000 2.176 37 G HA2 -0.308 3.654 3.960 0.004 0.000 0.252 37 G HA3 -0.308 3.654 3.960 0.004 0.000 0.252 37 G C 0.240 174.970 174.900 -0.284 0.000 1.024 37 G CA -0.034 44.824 45.100 -0.404 0.000 0.755 37 G HN 1.028 nan 8.290 nan 0.000 0.507 38 Y N -2.879 117.376 120.300 -0.076 0.000 3.689 38 Y HA -0.245 4.308 4.550 0.006 0.000 0.221 38 Y C 0.895 176.822 175.900 0.044 0.000 1.247 38 Y CA 0.413 58.489 58.100 -0.041 0.000 1.671 38 Y CB -1.718 36.752 38.460 0.016 0.000 1.521 38 Y HN 0.559 nan 8.280 nan 0.000 0.632 39 N N 1.172 119.936 118.700 0.108 0.000 2.469 39 N HA 0.191 4.934 4.740 0.004 0.000 0.253 39 N C 0.850 176.397 175.510 0.061 0.000 0.970 39 N CA 0.223 53.324 53.050 0.085 0.000 0.940 39 N CB 1.291 39.800 38.487 0.036 0.000 1.128 39 N HN 0.232 nan 8.380 nan 0.000 0.503 40 T N 0.906 115.512 114.554 0.088 0.000 2.962 40 T HA -0.136 4.217 4.350 0.004 0.000 0.270 40 T C 1.323 176.059 174.700 0.060 0.000 1.088 40 T CA 0.888 63.026 62.100 0.063 0.000 1.127 40 T CB -0.081 68.844 68.868 0.095 0.000 0.883 40 T HN 0.674 nan 8.240 nan 0.000 0.493 41 R N 1.182 121.714 120.500 0.054 0.000 2.334 41 R HA 0.590 4.933 4.340 0.004 0.000 0.216 41 R C 0.736 177.073 176.300 0.060 0.000 0.905 41 R CA -0.078 56.058 56.100 0.060 0.000 1.064 41 R CB -0.171 30.155 30.300 0.042 0.000 1.046 41 R HN 0.309 nan 8.270 nan 0.000 0.508 42 A N 1.725 124.576 122.820 0.051 0.000 2.520 42 A HA 0.278 4.600 4.320 0.004 0.000 0.245 42 A C 0.136 177.742 177.584 0.036 0.000 1.072 42 A CA 0.491 52.551 52.037 0.039 0.000 0.761 42 A CB 0.221 19.240 19.000 0.032 0.000 1.004 42 A HN 0.560 nan 8.150 nan 0.000 0.499 43 T N -0.061 114.492 114.554 -0.001 0.000 2.909 43 T HA 0.659 5.012 4.350 0.004 0.000 0.299 43 T C -0.889 173.773 174.700 -0.063 0.000 1.073 43 T CA -0.892 61.154 62.100 -0.089 0.000 0.999 43 T CB 1.581 70.376 68.868 -0.123 0.000 1.098 43 T HN 0.560 nan 8.240 nan 0.000 0.477 44 N N 0.623 119.263 118.700 -0.100 0.000 2.500 44 N HA 0.359 5.102 4.740 0.004 0.000 0.291 44 N C -1.974 173.538 175.510 0.003 0.000 1.092 44 N CA -0.617 52.424 53.050 -0.015 0.000 0.890 44 N CB 1.480 39.976 38.487 0.014 0.000 1.466 44 N HN 0.788 nan 8.380 nan 0.000 0.507 45 Y N 2.738 122.994 120.300 -0.073 0.000 2.316 45 Y HA 0.399 4.951 4.550 0.003 0.000 0.331 45 Y C -0.392 175.498 175.900 -0.018 0.000 1.083 45 Y CA -0.384 57.683 58.100 -0.054 0.000 1.206 45 Y CB 0.698 39.135 38.460 -0.038 0.000 1.195 45 Y HN 0.446 nan 8.280 nan 0.000 0.497 46 N N 6.001 124.297 118.700 -0.673 0.000 2.699 46 N HA 0.191 4.934 4.740 0.004 0.000 0.232 46 N C 0.479 175.479 175.510 -0.851 0.000 1.027 46 N CA 0.285 53.023 53.050 -0.519 0.000 0.920 46 N CB 1.620 39.950 38.487 -0.263 0.000 1.148 46 N HN 0.902 nan 8.380 nan 0.000 0.509 47 A N 1.968 124.375 122.820 -0.688 0.000 1.948 47 A HA -0.145 4.177 4.320 0.004 0.000 0.220 47 A C 2.128 179.593 177.584 -0.197 0.000 1.177 47 A CA 2.109 53.928 52.037 -0.364 0.000 0.636 47 A CB -0.770 18.227 19.000 -0.005 0.000 0.815 47 A HN 0.588 nan 8.150 nan 0.000 0.449 48 G N 0.168 108.869 108.800 -0.165 0.000 2.442 48 G HA2 -0.235 3.728 3.960 0.004 0.000 0.219 48 G HA3 -0.235 3.728 3.960 0.004 0.000 0.219 48 G C 0.999 175.849 174.900 -0.082 0.000 1.141 48 G CA 1.579 46.626 45.100 -0.089 0.000 0.763 48 G HN 0.743 nan 8.290 nan 0.000 0.554 49 D N -2.279 118.045 120.400 -0.126 0.000 2.539 49 D HA 0.060 4.703 4.640 0.004 0.000 0.232 49 D C 0.965 177.214 176.300 -0.086 0.000 1.256 49 D CA -0.491 53.459 54.000 -0.083 0.000 0.810 49 D CB -0.272 40.491 40.800 -0.062 0.000 1.090 49 D HN 0.257 nan 8.370 nan 0.000 0.519 50 R N 0.005 120.418 120.500 -0.146 0.000 3.776 50 R HA -0.131 4.212 4.340 0.004 0.000 0.312 50 R C -0.238 176.083 176.300 0.037 0.000 1.181 50 R CA 0.999 57.092 56.100 -0.012 0.000 0.836 50 R CB -2.776 27.584 30.300 0.100 0.000 1.324 50 R HN 0.510 nan 8.270 nan 0.000 0.501 51 S N -1.245 114.398 115.700 -0.094 0.000 2.704 51 S HA 0.776 5.249 4.470 0.004 0.000 0.305 51 S C 0.017 174.623 174.600 0.011 0.000 1.107 51 S CA -0.590 57.608 58.200 -0.003 0.000 0.993 51 S CB 2.945 66.118 63.200 -0.046 0.000 1.110 51 S HN 0.091 nan 8.310 nan 0.000 0.534 52 T N 1.452 116.063 114.554 0.094 0.000 2.912 52 T HA 0.483 4.836 4.350 0.004 0.000 0.299 52 T C -1.774 172.878 174.700 -0.080 0.000 1.052 52 T CA -0.715 61.365 62.100 -0.033 0.000 0.996 52 T CB 1.446 70.225 68.868 -0.148 0.000 1.070 52 T HN 0.634 nan 8.240 nan 0.000 0.465 53 D N 1.750 122.069 120.400 -0.136 0.000 2.198 53 D HA 0.366 5.008 4.640 0.004 0.000 0.245 53 D C -0.891 175.334 176.300 -0.126 0.000 1.079 53 D CA 0.046 54.063 54.000 0.029 0.000 0.854 53 D CB 1.078 41.934 40.800 0.095 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.410 120.814 120.300 0.173 0.000 2.376 54 Y HA 0.486 5.039 4.550 0.006 0.000 0.340 54 Y C 1.194 177.171 175.900 0.129 0.000 0.965 54 Y CA -0.343 57.840 58.100 0.140 0.000 1.078 54 Y CB 2.098 40.636 38.460 0.130 0.000 1.193 54 Y HN 0.644 nan 8.280 nan 0.000 0.452 55 G N 2.083 111.023 108.800 0.234 0.000 2.642 55 G HA2 -0.314 3.648 3.960 0.004 0.000 0.231 55 G HA3 -0.314 3.648 3.960 0.004 0.000 0.231 55 G C 0.682 175.602 174.900 0.033 0.000 1.338 55 G CA 0.016 45.191 45.100 0.126 0.000 0.883 55 G HN 0.851 nan 8.290 nan 0.000 0.570 56 I N -0.490 120.012 120.570 -0.113 0.000 2.264 56 I HA -0.015 4.158 4.170 0.004 0.000 0.248 56 I C 2.088 177.982 176.117 -0.371 0.000 1.111 56 I CA 1.941 63.059 61.300 -0.302 0.000 1.382 56 I CB -0.149 37.550 38.000 -0.503 0.000 1.060 56 I HN 0.407 nan 8.210 nan 0.000 0.418 57 F N 0.223 120.208 119.950 0.058 0.000 2.695 57 F HA 0.186 4.716 4.527 0.005 0.000 0.303 57 F C 0.602 176.537 175.800 0.226 0.000 1.091 57 F CA -0.478 57.537 58.000 0.025 0.000 1.300 57 F CB 0.237 39.245 39.000 0.012 0.000 1.071 57 F HN -0.030 nan 8.300 nan 0.000 0.578 58 Q N 1.356 121.352 119.800 0.327 0.000 2.443 58 Q HA -0.206 4.136 4.340 0.004 0.000 0.337 58 Q C -0.268 176.012 176.000 0.466 0.000 1.401 58 Q CA 0.650 56.657 55.803 0.340 0.000 0.943 58 Q CB -1.802 27.105 28.738 0.281 0.000 1.177 58 Q HN 0.528 nan 8.270 nan 0.000 0.394 59 I N 1.087 121.942 120.570 0.475 0.000 2.496 59 I HA 0.051 4.224 4.170 0.004 0.000 0.285 59 I C 1.295 177.682 176.117 0.450 0.000 1.080 59 I CA 0.048 61.608 61.300 0.432 0.000 1.404 59 I CB 0.548 38.766 38.000 0.363 0.000 1.403 59 I HN 0.169 nan 8.210 nan 0.000 0.539 60 N N 3.682 122.668 118.700 0.476 0.000 2.514 60 N HA 0.017 4.759 4.740 0.004 0.000 0.277 60 N C 0.984 176.740 175.510 0.411 0.000 1.126 60 N CA -0.091 53.226 53.050 0.445 0.000 0.978 60 N CB 1.314 40.053 38.487 0.420 0.000 1.106 60 N HN 0.703 nan 8.380 nan 0.000 0.461 61 S N 3.331 119.208 115.700 0.295 0.000 2.481 61 S HA -0.105 4.368 4.470 0.004 0.000 0.231 61 S C 1.745 176.301 174.600 -0.074 0.000 0.996 61 S CA 0.398 58.701 58.200 0.172 0.000 0.942 61 S CB -0.013 63.353 63.200 0.278 0.000 0.768 61 S HN 0.692 nan 8.310 nan 0.000 0.520 62 R N 0.280 120.607 120.500 -0.289 0.000 2.096 62 R HA -0.083 4.260 4.340 0.004 0.000 0.235 62 R C 1.128 176.894 176.300 -0.891 0.000 1.127 62 R CA 1.837 57.510 56.100 -0.712 0.000 0.968 62 R CB -0.151 29.444 30.300 -1.175 0.000 0.861 62 R HN 0.681 nan 8.270 nan 0.000 0.440 63 Y N -4.175 115.931 120.300 -0.323 0.000 2.585 63 Y HA 0.211 4.763 4.550 0.004 0.000 0.272 63 Y C 1.289 176.694 175.900 -0.825 0.000 1.119 63 Y CA -0.759 56.917 58.100 -0.707 0.000 1.255 63 Y CB -0.314 37.450 38.460 -1.160 0.000 1.284 63 Y HN -0.014 nan 8.280 nan 0.000 0.499 64 W N 0.789 122.161 121.300 0.120 0.000 2.588 64 W HA 0.278 4.941 4.660 0.004 0.000 0.277 64 W C 0.556 177.066 176.519 -0.015 0.000 1.221 64 W CA 0.202 57.573 57.345 0.043 0.000 1.355 64 W CB 0.085 29.593 29.460 0.078 0.000 1.083 64 W HN 0.044 nan 8.180 nan 0.000 0.581 65 c N -0.390 118.308 118.600 0.162 0.000 2.994 65 c HA 0.664 5.237 4.570 0.004 0.000 0.304 65 c C -0.554 173.524 174.090 -0.020 0.000 1.273 65 c CA -1.381 54.976 56.329 0.047 0.000 1.537 65 c CB 0.948 43.465 42.510 0.012 0.000 2.001 65 c HN 0.174 nan 8.230 nan 0.000 0.471 66 N N 0.973 119.647 118.700 -0.044 0.000 2.419 66 N HA 0.485 5.228 4.740 0.004 0.000 0.277 66 N C 0.017 175.490 175.510 -0.062 0.000 1.006 66 N CA -0.078 52.947 53.050 -0.041 0.000 0.923 66 N CB 1.094 39.568 38.487 -0.022 0.000 1.140 66 N HN 0.874 nan 8.380 nan 0.000 0.488 67 D N 1.900 122.284 120.400 -0.027 0.000 2.503 67 D HA 0.196 4.839 4.640 0.004 0.000 0.218 67 D C 1.158 177.474 176.300 0.026 0.000 1.183 67 D CA 0.255 54.253 54.000 -0.003 0.000 0.827 67 D CB -0.376 40.467 40.800 0.072 0.000 1.034 67 D HN 0.686 nan 8.370 nan 0.000 0.510 68 G N 2.126 110.934 108.800 0.013 0.000 2.322 68 G HA2 -0.458 3.505 3.960 0.004 0.000 0.264 68 G HA3 -0.458 3.505 3.960 0.004 0.000 0.264 68 G C 1.042 175.955 174.900 0.022 0.000 0.992 68 G CA 1.050 46.158 45.100 0.013 0.000 0.624 68 G HN 0.627 nan 8.290 nan 0.000 0.543 69 K N -0.159 120.266 120.400 0.042 0.000 2.358 69 K HA 0.367 4.690 4.320 0.004 0.000 0.200 69 K C 0.159 176.794 176.600 0.059 0.000 1.030 69 K CA 0.510 56.827 56.287 0.049 0.000 1.097 69 K CB 0.402 32.936 32.500 0.058 0.000 0.862 69 K HN 0.212 nan 8.250 nan 0.000 0.534 70 T N 4.007 118.589 114.554 0.046 0.000 2.743 70 T HA 0.273 4.626 4.350 0.004 0.000 0.293 70 T C -2.566 172.126 174.700 -0.013 0.000 0.945 70 T CA -1.508 60.607 62.100 0.025 0.000 1.030 70 T CB 1.308 70.179 68.868 0.004 0.000 0.912 70 T HN 0.024 nan 8.240 nan 0.000 0.483 71 P HA 0.193 nan 4.420 nan 0.000 0.264 71 P C 0.982 178.250 177.300 -0.052 0.000 1.193 71 P CA 0.314 63.400 63.100 -0.024 0.000 0.763 71 P CB 0.233 31.924 31.700 -0.015 0.000 0.810 72 G N 2.250 111.023 108.800 -0.045 0.000 2.450 72 G HA2 -0.112 3.851 3.960 0.004 0.000 0.302 72 G HA3 -0.112 3.851 3.960 0.004 0.000 0.302 72 G C 0.489 175.333 174.900 -0.093 0.000 0.957 72 G CA 0.263 45.330 45.100 -0.056 0.000 1.005 72 G HN 0.821 nan 8.290 nan 0.000 0.514 73 A N -1.422 121.333 122.820 -0.108 0.000 2.252 73 A HA 0.952 5.275 4.320 0.004 0.000 0.305 73 A C 0.673 178.175 177.584 -0.137 0.000 1.097 73 A CA 0.118 52.054 52.037 -0.168 0.000 0.849 73 A CB 1.477 20.377 19.000 -0.167 0.000 1.142 73 A HN 1.786 nan 8.150 nan 0.000 0.499 74 V N -1.724 118.082 119.914 -0.179 0.000 3.181 74 V HA 0.787 4.910 4.120 0.004 0.000 0.314 74 V C -0.497 175.499 176.094 -0.163 0.000 1.173 74 V CA -0.818 61.395 62.300 -0.145 0.000 1.052 74 V CB 2.003 33.738 31.823 -0.147 0.000 1.123 74 V HN 0.841 nan 8.190 nan 0.000 0.454 75 N N -0.216 118.389 118.700 -0.159 0.000 2.726 75 N HA 0.542 5.285 4.740 0.004 0.000 0.253 75 N C 0.464 175.745 175.510 -0.383 0.000 1.530 75 N CA 0.245 53.194 53.050 -0.169 0.000 0.772 75 N CB 1.053 39.495 38.487 -0.075 0.000 1.220 75 N HN 1.023 nan 8.380 nan 0.000 0.508 76 A N 0.320 122.930 122.820 -0.351 0.000 1.940 76 A HA -0.122 4.200 4.320 0.004 0.000 0.219 76 A C 1.935 179.270 177.584 -0.415 0.000 1.176 76 A CA 1.418 53.220 52.037 -0.392 0.000 0.631 76 A CB -0.606 18.274 19.000 -0.200 0.000 0.814 76 A HN 0.661 nan 8.150 nan 0.000 0.446 77 c N -1.846 116.710 118.600 -0.075 0.000 2.500 77 c HA 0.168 4.741 4.570 0.004 0.000 0.273 77 c C 0.641 174.753 174.090 0.036 0.000 1.428 77 c CA 0.249 56.609 56.329 0.051 0.000 1.766 77 c CB -2.027 40.578 42.510 0.159 0.000 1.817 77 c HN 0.797 nan 8.230 nan 0.000 0.543 78 H N -0.983 118.138 119.070 0.086 0.000 2.672 78 H HA -0.130 4.429 4.556 0.005 0.000 0.325 78 H C -0.506 174.845 175.328 0.039 0.000 1.158 78 H CA 0.352 56.429 56.048 0.048 0.000 1.134 78 H CB -1.709 28.077 29.762 0.040 0.000 1.553 78 H HN 0.469 nan 8.280 nan 0.000 0.419 79 L N -0.250 121.023 121.223 0.082 0.000 2.424 79 L HA 0.458 4.800 4.340 0.004 0.000 0.258 79 L C 0.303 177.177 176.870 0.007 0.000 0.995 79 L CA -0.962 53.908 54.840 0.049 0.000 0.821 79 L CB 2.191 44.278 42.059 0.046 0.000 1.383 79 L HN 0.254 nan 8.230 nan 0.000 0.410 80 S N -0.351 115.342 115.700 -0.012 0.000 2.580 80 S HA 0.079 4.551 4.470 0.004 0.000 0.274 80 S C 1.087 175.618 174.600 -0.115 0.000 1.329 80 S CA -0.622 57.547 58.200 -0.053 0.000 1.036 80 S CB 1.018 64.194 63.200 -0.040 0.000 0.919 80 S HN 0.718 nan 8.310 nan 0.000 0.515 81 c N 3.255 121.713 118.600 -0.237 0.000 2.419 81 c HA -0.016 4.557 4.570 0.004 0.000 0.283 81 c C 3.047 176.910 174.090 -0.379 0.000 1.373 81 c CA 1.000 57.030 56.329 -0.497 0.000 1.781 81 c CB -1.889 39.909 42.510 -1.186 0.000 1.886 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.128 116.706 115.700 -0.202 0.000 2.400 82 S HA -0.172 4.301 4.470 0.004 0.000 0.232 82 S C 2.008 176.587 174.600 -0.034 0.000 1.025 82 S CA 1.575 59.730 58.200 -0.076 0.000 0.993 82 S CB -0.249 62.930 63.200 -0.035 0.000 0.808 82 S HN 0.652 nan 8.310 nan 0.000 0.478 83 A N 0.913 123.710 122.820 -0.038 0.000 2.070 83 A HA 0.137 4.460 4.320 0.004 0.000 0.220 83 A C 1.862 179.456 177.584 0.017 0.000 1.159 83 A CA 1.025 53.060 52.037 -0.003 0.000 0.656 83 A CB -0.525 18.477 19.000 0.004 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.810 120.420 121.223 0.012 0.000 2.627 84 L HA 0.185 4.528 4.340 0.004 0.000 0.232 84 L C 0.760 177.690 176.870 0.100 0.000 1.150 84 L CA 0.067 54.949 54.840 0.070 0.000 0.917 84 L CB -0.082 42.045 42.059 0.112 0.000 1.104 84 L HN 0.324 nan 8.230 nan 0.000 0.445 85 L N -1.057 120.213 121.223 0.078 0.000 3.069 85 L HA 0.230 4.572 4.340 0.004 0.000 0.271 85 L C 0.439 177.344 176.870 0.058 0.000 1.201 85 L CA -0.153 54.744 54.840 0.094 0.000 1.015 85 L CB 0.328 42.460 42.059 0.121 0.000 1.371 85 L HN 0.267 nan 8.230 nan 0.000 0.574 86 Q N 0.094 119.921 119.800 0.044 0.000 2.312 86 Q HA 0.055 4.398 4.340 0.004 0.000 0.236 86 Q C 0.109 176.130 176.000 0.035 0.000 0.965 86 Q CA -0.470 55.351 55.803 0.031 0.000 0.894 86 Q CB 1.364 30.117 28.738 0.025 0.000 1.225 86 Q HN 0.004 nan 8.270 nan 0.000 0.478 87 D N 0.332 120.741 120.400 0.013 0.000 2.144 87 D HA -0.110 4.533 4.640 0.004 0.000 0.200 87 D C 0.221 176.546 176.300 0.041 0.000 0.978 87 D CA 0.936 54.932 54.000 -0.006 0.000 0.833 87 D CB 0.041 40.804 40.800 -0.062 0.000 0.961 87 D HN 0.375 nan 8.370 nan 0.000 0.470 88 N N 1.349 120.071 118.700 0.036 0.000 2.420 88 N HA -0.004 4.739 4.740 0.004 0.000 0.262 88 N C 0.914 176.463 175.510 0.064 0.000 1.144 88 N CA -0.069 53.015 53.050 0.056 0.000 0.952 88 N CB 0.677 39.180 38.487 0.027 0.000 1.081 88 N HN 0.156 nan 8.380 nan 0.000 0.480 89 I N 1.433 122.055 120.570 0.088 0.000 3.749 89 I HA 0.155 4.328 4.170 0.004 0.000 0.314 89 I C 1.543 177.660 176.117 0.000 0.000 1.267 89 I CA -0.249 61.068 61.300 0.028 0.000 1.169 89 I CB -0.073 37.901 38.000 -0.043 0.000 1.009 89 I HN 0.327 nan 8.210 nan 0.000 0.444 90 A N 2.102 124.923 122.820 0.003 0.000 1.892 90 A HA -0.231 4.092 4.320 0.004 0.000 0.218 90 A C 1.973 179.548 177.584 -0.015 0.000 1.188 90 A CA 2.307 54.334 52.037 -0.017 0.000 0.631 90 A CB -0.613 18.381 19.000 -0.011 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.114 120.289 120.400 0.006 0.000 2.117 91 D HA -0.046 4.597 4.640 0.004 0.000 0.198 91 D C 2.278 178.599 176.300 0.035 0.000 0.982 91 D CA 1.485 55.495 54.000 0.018 0.000 0.828 91 D CB -0.467 40.349 40.800 0.026 0.000 0.967 91 D HN 0.437 nan 8.370 nan 0.000 0.464 92 A N 0.843 123.696 122.820 0.056 0.000 1.902 92 A HA -0.139 4.183 4.320 0.004 0.000 0.217 92 A C 2.565 180.240 177.584 0.152 0.000 1.181 92 A CA 1.167 53.279 52.037 0.125 0.000 0.623 92 A CB -0.749 18.308 19.000 0.094 0.000 0.818 92 A HN 0.141 nan 8.150 nan 0.000 0.443 93 V N -0.268 119.685 119.914 0.064 0.000 2.358 93 V HA -0.221 3.902 4.120 0.004 0.000 0.246 93 V C 3.051 179.021 176.094 -0.207 0.000 1.047 93 V CA 1.827 64.072 62.300 -0.091 0.000 1.035 93 V CB -1.110 30.616 31.823 -0.161 0.000 0.658 93 V HN 0.622 nan 8.190 nan 0.000 0.452 94 A N -1.212 121.534 122.820 -0.123 0.000 1.908 94 A HA -0.302 4.020 4.320 0.004 0.000 0.218 94 A C 2.414 179.944 177.584 -0.090 0.000 1.181 94 A CA 2.193 54.158 52.037 -0.120 0.000 0.627 94 A CB -1.170 17.802 19.000 -0.047 0.000 0.818 94 A HN 0.607 nan 8.150 nan 0.000 0.445 95 c N -0.921 117.662 118.600 -0.029 0.000 2.446 95 c HA 0.181 4.753 4.570 0.004 0.000 0.277 95 c C 3.182 177.223 174.090 -0.082 0.000 1.275 95 c CA 1.019 57.349 56.329 0.002 0.000 1.727 95 c CB -1.302 41.255 42.510 0.078 0.000 2.010 95 c HN 0.678 nan 8.230 nan 0.000 0.486 96 A N 0.431 123.195 122.820 -0.094 0.000 1.940 96 A HA -0.191 4.132 4.320 0.004 0.000 0.219 96 A C 2.203 179.721 177.584 -0.109 0.000 1.176 96 A CA 1.870 53.836 52.037 -0.117 0.000 0.631 96 A CB -0.575 18.081 19.000 -0.574 0.000 0.814 96 A HN 0.765 nan 8.150 nan 0.000 0.446 97 K N -0.931 119.299 120.400 -0.284 0.000 2.057 97 K HA -0.182 4.140 4.320 0.004 0.000 0.207 97 K C 2.322 178.928 176.600 0.010 0.000 1.049 97 K CA 1.512 57.622 56.287 -0.295 0.000 0.931 97 K CB -0.167 31.875 32.500 -0.764 0.000 0.714 97 K HN 0.345 nan 8.250 nan 0.000 0.440 98 R N 1.543 122.023 120.500 -0.033 0.000 2.091 98 R HA -0.118 4.224 4.340 0.004 0.000 0.238 98 R C 1.895 178.171 176.300 -0.040 0.000 1.136 98 R CA 1.460 57.589 56.100 0.048 0.000 0.959 98 R CB -0.873 29.490 30.300 0.105 0.000 0.856 98 R HN -0.017 nan 8.270 nan 0.000 0.437 99 V N 0.703 120.396 119.914 -0.368 0.000 2.287 99 V HA -0.241 3.882 4.120 0.004 0.000 0.248 99 V C 2.283 178.207 176.094 -0.283 0.000 1.053 99 V CA 1.911 63.731 62.300 -0.800 0.000 1.027 99 V CB -0.696 30.430 31.823 -1.161 0.000 0.646 99 V HN 0.472 nan 8.190 nan 0.000 0.447 100 V N -1.442 118.452 119.914 -0.034 0.000 3.305 100 V HA -0.021 4.101 4.120 0.004 0.000 0.269 100 V C 2.205 178.345 176.094 0.077 0.000 1.157 100 V CA 1.544 63.879 62.300 0.060 0.000 1.157 100 V CB -1.028 30.917 31.823 0.204 0.000 0.772 100 V HN 0.407 nan 8.190 nan 0.000 0.498 101 R N 0.232 120.798 120.500 0.111 0.000 2.235 101 R HA 0.023 4.365 4.340 0.004 0.000 0.213 101 R C 0.475 176.812 176.300 0.061 0.000 1.059 101 R CA 0.583 56.744 56.100 0.101 0.000 0.997 101 R CB -0.054 30.331 30.300 0.141 0.000 0.884 101 R HN 0.569 nan 8.270 nan 0.000 0.462 102 D N -0.252 120.184 120.400 0.060 0.000 2.358 102 D HA 0.024 4.667 4.640 0.004 0.000 0.244 102 D C -1.291 175.010 176.300 0.003 0.000 1.163 102 D CA -1.720 52.310 54.000 0.051 0.000 0.945 102 D CB 0.660 41.517 40.800 0.095 0.000 1.152 102 D HN -0.065 nan 8.370 nan 0.000 0.451 103 P HA -0.222 nan 4.420 nan 0.000 0.216 103 P C 0.898 178.176 177.300 -0.038 0.000 1.154 103 P CA 1.522 64.610 63.100 -0.021 0.000 0.865 103 P CB 0.289 31.979 31.700 -0.016 0.000 0.789 104 Q N -0.676 119.096 119.800 -0.047 0.000 2.226 104 Q HA 0.013 4.356 4.340 0.004 0.000 0.204 104 Q C 1.557 177.495 176.000 -0.103 0.000 0.975 104 Q CA 0.888 56.653 55.803 -0.064 0.000 0.866 104 Q CB -0.548 28.147 28.738 -0.072 0.000 0.915 104 Q HN 0.331 nan 8.270 nan 0.000 0.440 105 G N 1.245 109.981 108.800 -0.108 0.000 2.574 105 G HA2 -0.382 3.580 3.960 0.004 0.000 0.286 105 G HA3 -0.382 3.580 3.960 0.004 0.000 0.286 105 G C 0.528 175.303 174.900 -0.208 0.000 1.212 105 G CA 0.176 45.189 45.100 -0.146 0.000 0.979 105 G HN 0.347 nan 8.290 nan 0.000 0.557 106 I N 1.712 122.044 120.570 -0.397 0.000 2.567 106 I HA -0.014 4.159 4.170 0.004 0.000 0.257 106 I C 2.621 178.479 176.117 -0.432 0.000 1.184 106 I CA 1.959 62.891 61.300 -0.615 0.000 1.451 106 I CB -0.267 36.913 38.000 -1.367 0.000 1.089 106 I HN 0.488 nan 8.210 nan 0.000 0.441 107 R N 0.231 120.551 120.500 -0.300 0.000 2.328 107 R HA -0.017 4.325 4.340 0.004 0.000 0.207 107 R C 2.226 178.553 176.300 0.045 0.000 1.056 107 R CA 0.749 56.858 56.100 0.016 0.000 1.016 107 R CB -0.441 29.890 30.300 0.052 0.000 0.872 107 R HN 0.462 nan 8.270 nan 0.000 0.471 108 A N 0.688 123.463 122.820 -0.075 0.000 1.978 108 A HA -0.137 4.186 4.320 0.004 0.000 0.220 108 A C 0.392 177.867 177.584 -0.182 0.000 1.170 108 A CA 0.689 52.587 52.037 -0.232 0.000 0.636 108 A CB -0.189 18.473 19.000 -0.564 0.000 0.810 108 A HN 0.302 nan 8.150 nan 0.000 0.448 109 W N 0.136 121.442 121.300 0.010 0.000 2.342 109 W HA 0.376 5.039 4.660 0.004 0.000 0.310 109 W C 0.629 177.238 176.519 0.151 0.000 1.128 109 W CA -0.751 56.650 57.345 0.092 0.000 1.322 109 W CB 1.091 30.621 29.460 0.116 0.000 1.251 109 W HN -0.011 nan 8.180 nan 0.000 0.439 110 V N 3.713 123.798 119.914 0.285 0.000 2.490 110 V HA -0.309 3.813 4.120 0.004 0.000 0.250 110 V C 2.266 178.475 176.094 0.192 0.000 1.061 110 V CA 2.401 64.823 62.300 0.203 0.000 1.064 110 V CB -0.951 30.947 31.823 0.124 0.000 0.670 110 V HN 0.718 nan 8.190 nan 0.000 0.461 111 A N -0.903 122.059 122.820 0.237 0.000 1.972 111 A HA -0.266 4.056 4.320 0.004 0.000 0.219 111 A C 1.929 179.591 177.584 0.129 0.000 1.169 111 A CA 1.738 53.870 52.037 0.159 0.000 0.635 111 A CB -0.801 18.330 19.000 0.218 0.000 0.810 111 A HN 0.748 nan 8.150 nan 0.000 0.446 112 W N 0.653 122.004 121.300 0.086 0.000 2.358 112 W HA -0.159 4.503 4.660 0.005 0.000 0.303 112 W C 2.269 178.779 176.519 -0.015 0.000 1.208 112 W CA 1.885 59.242 57.345 0.020 0.000 1.274 112 W CB -0.136 29.342 29.460 0.030 0.000 1.138 112 W HN 0.245 nan 8.180 nan 0.000 0.515 113 R N 0.184 120.770 120.500 0.144 0.000 2.083 113 R HA -0.194 4.148 4.340 0.004 0.000 0.237 113 R C 1.974 178.145 176.300 -0.216 0.000 1.137 113 R CA 2.052 58.121 56.100 -0.051 0.000 0.951 113 R CB -0.691 29.678 30.300 0.115 0.000 0.851 113 R HN 0.185 nan 8.270 nan 0.000 0.434 114 N N 0.240 118.847 118.700 -0.155 0.000 2.142 114 N HA -0.119 4.623 4.740 0.004 0.000 0.186 114 N C 1.134 176.447 175.510 -0.327 0.000 1.023 114 N CA 1.270 54.198 53.050 -0.204 0.000 0.852 114 N CB 0.008 38.399 38.487 -0.160 0.000 0.998 114 N HN 0.321 nan 8.380 nan 0.000 0.424 115 R N -1.198 119.048 120.500 -0.424 0.000 2.509 115 R HA 0.391 4.734 4.340 0.004 0.000 0.297 115 R C 0.571 176.599 176.300 -0.454 0.000 0.951 115 R CA 0.057 55.819 56.100 -0.563 0.000 1.103 115 R CB -0.200 29.433 30.300 -1.112 0.000 1.283 115 R HN 0.177 nan 8.270 nan 0.000 0.534 116 c N 0.055 118.309 118.600 -0.576 0.000 2.709 116 c HA 0.167 4.739 4.570 0.004 0.000 0.504 116 c C 1.106 174.707 174.090 -0.815 0.000 1.338 116 c CA -0.165 55.781 56.329 -0.638 0.000 2.606 116 c CB 0.081 42.075 42.510 -0.859 0.000 3.196 116 c HN 0.458 nan 8.230 nan 0.000 0.538 117 Q N 1.131 120.127 119.800 -1.341 0.000 2.283 117 Q HA 0.306 4.649 4.340 0.004 0.000 0.301 117 Q C 1.218 176.957 176.000 -0.436 0.000 1.063 117 Q CA 1.414 56.579 55.803 -1.064 0.000 0.952 117 Q CB 0.087 28.261 28.738 -0.940 0.000 1.166 117 Q HN 0.821 nan 8.270 nan 0.000 0.381 118 G N 3.596 112.254 108.800 -0.238 0.000 2.166 118 G HA2 -0.316 3.646 3.960 0.004 0.000 0.260 118 G HA3 -0.316 3.646 3.960 0.004 0.000 0.260 118 G C -0.040 174.797 174.900 -0.104 0.000 0.986 118 G CA 0.687 45.712 45.100 -0.124 0.000 0.683 118 G HN 0.633 nan 8.290 nan 0.000 0.527 119 R N -0.467 119.962 120.500 -0.120 0.000 2.856 119 R HA 0.504 4.847 4.340 0.004 0.000 0.258 119 R C -0.899 175.397 176.300 -0.006 0.000 1.066 119 R CA -0.838 55.223 56.100 -0.065 0.000 1.045 119 R CB 0.672 30.927 30.300 -0.075 0.000 1.178 119 R HN 0.106 nan 8.270 nan 0.000 0.499 120 D N 1.555 121.964 120.400 0.016 0.000 2.374 120 D HA 0.065 4.707 4.640 0.004 0.000 0.240 120 D C 0.561 176.915 176.300 0.090 0.000 1.229 120 D CA -0.244 53.780 54.000 0.040 0.000 0.895 120 D CB 1.136 41.947 40.800 0.019 0.000 1.046 120 D HN 0.369 nan 8.370 nan 0.000 0.498 121 V N 1.848 121.851 119.914 0.147 0.000 3.444 121 V HA 0.248 4.371 4.120 0.004 0.000 0.308 121 V C 1.882 178.147 176.094 0.284 0.000 1.371 121 V CA -0.169 62.320 62.300 0.316 0.000 1.141 121 V CB -0.409 31.627 31.823 0.354 0.000 1.037 121 V HN 0.294 nan 8.190 nan 0.000 0.433 122 R N 1.880 122.463 120.500 0.137 0.000 2.117 122 R HA -0.230 4.113 4.340 0.004 0.000 0.243 122 R C 2.422 178.763 176.300 0.069 0.000 1.143 122 R CA 2.347 58.507 56.100 0.100 0.000 0.968 122 R CB -0.475 29.858 30.300 0.055 0.000 0.863 122 R HN 0.869 nan 8.270 nan 0.000 0.444 123 Q N -0.363 119.425 119.800 -0.019 0.000 2.217 123 Q HA -0.246 4.096 4.340 0.004 0.000 0.209 123 Q C 1.241 177.167 176.000 -0.124 0.000 0.988 123 Q CA 1.907 57.636 55.803 -0.122 0.000 0.878 123 Q CB -0.639 27.948 28.738 -0.252 0.000 0.909 123 Q HN 0.454 nan 8.270 nan 0.000 0.424 124 Y N 1.006 121.355 120.300 0.081 0.000 2.421 124 Y HA -0.067 4.485 4.550 0.003 0.000 0.292 124 Y C 2.174 178.110 175.900 0.060 0.000 1.136 124 Y CA 1.114 59.270 58.100 0.093 0.000 1.255 124 Y CB 0.230 38.768 38.460 0.130 0.000 0.991 124 Y HN 0.244 nan 8.280 nan 0.000 0.552 125 V N -3.711 116.309 119.914 0.176 0.000 3.528 125 V HA 0.220 4.342 4.120 0.004 0.000 0.294 125 V C 0.298 176.430 176.094 0.063 0.000 1.404 125 V CA -0.390 61.975 62.300 0.108 0.000 1.065 125 V CB -0.121 31.766 31.823 0.107 0.000 0.904 125 V HN -0.065 nan 8.190 nan 0.000 0.435 126 Q N 1.999 121.829 119.800 0.049 0.000 2.274 126 Q HA 0.391 4.733 4.340 0.004 0.000 0.280 126 Q C 1.451 177.463 176.000 0.021 0.000 1.047 126 Q CA 1.377 57.196 55.803 0.027 0.000 0.907 126 Q CB 0.553 29.298 28.738 0.011 0.000 1.171 126 Q HN 0.981 nan 8.270 nan 0.000 0.381 127 G N 1.911 110.722 108.800 0.019 0.000 2.179 127 G HA2 -0.334 3.629 3.960 0.004 0.000 0.260 127 G HA3 -0.334 3.629 3.960 0.004 0.000 0.260 127 G C 0.834 175.743 174.900 0.015 0.000 0.977 127 G CA 0.243 45.352 45.100 0.014 0.000 0.641 127 G HN 0.664 nan 8.290 nan 0.000 0.533 128 c N 0.785 119.396 118.600 0.019 0.000 2.539 128 c HA 0.509 5.082 4.570 0.004 0.000 0.268 128 c C 2.369 176.467 174.090 0.013 0.000 1.395 128 c CA 0.671 57.009 56.329 0.014 0.000 1.757 128 c CB -1.039 41.479 42.510 0.015 0.000 1.851 128 c HN 2.108 nan 8.230 nan 0.000 0.545 129 G N 1.095 109.905 108.800 0.016 0.000 2.176 129 G HA2 -0.153 3.810 3.960 0.004 0.000 0.252 129 G HA3 -0.153 3.810 3.960 0.004 0.000 0.252 129 G C 0.039 174.949 174.900 0.017 0.000 1.024 129 G CA 0.587 45.696 45.100 0.015 0.000 0.755 129 G HN 0.954 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556