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 1jkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWASGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA 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 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 1 K CB 0.000 32.389 32.500 -0.185 0.000 1.064 2 V N 5.197 125.092 119.914 -0.031 0.000 2.328 2 V HA 0.414 4.537 4.120 0.005 0.000 0.278 2 V C -0.264 175.848 176.094 0.029 0.000 1.021 2 V CA -0.574 61.765 62.300 0.065 0.000 0.838 2 V CB 0.268 32.120 31.823 0.049 0.000 0.999 2 V HN 0.557 nan 8.190 nan 0.000 0.447 3 F N 2.611 122.556 119.950 -0.009 0.000 2.450 3 F HA 0.298 4.828 4.527 0.004 0.000 0.339 3 F C 1.151 176.902 175.800 -0.081 0.000 1.146 3 F CA 0.034 57.990 58.000 -0.074 0.000 1.267 3 F CB 0.577 39.481 39.000 -0.159 0.000 1.178 3 F HN 0.397 nan 8.300 nan 0.000 0.585 4 E N 1.629 121.869 120.200 0.067 0.000 2.319 4 E HA 0.125 4.478 4.350 0.005 0.000 0.268 4 E C 1.155 177.694 176.600 -0.100 0.000 1.050 4 E CA -0.311 56.095 56.400 0.009 0.000 0.878 4 E CB 0.954 30.651 29.700 -0.006 0.000 1.066 4 E HN 0.565 nan 8.360 nan 0.000 0.406 5 R N 1.731 122.144 120.500 -0.145 0.000 2.122 5 R HA -0.203 4.140 4.340 0.005 0.000 0.236 5 R C 1.846 178.034 176.300 -0.187 0.000 1.129 5 R CA 2.442 58.372 56.100 -0.283 0.000 0.925 5 R CB -0.453 29.823 30.300 -0.039 0.000 0.850 5 R HN 0.578 nan 8.270 nan 0.000 0.431 6 c N 0.564 119.121 118.600 -0.072 0.000 2.432 6 c HA -0.020 4.553 4.570 0.005 0.000 0.280 6 c C 2.534 176.607 174.090 -0.028 0.000 1.353 6 c CA 0.679 56.985 56.329 -0.038 0.000 1.766 6 c CB -0.834 41.669 42.510 -0.011 0.000 1.924 6 c HN 0.664 nan 8.230 nan 0.000 0.509 7 E N 0.804 121.000 120.200 -0.007 0.000 2.051 7 E HA -0.241 4.112 4.350 0.005 0.000 0.192 7 E C 2.070 178.722 176.600 0.087 0.000 0.991 7 E CA 1.190 57.625 56.400 0.058 0.000 0.799 7 E CB -0.200 29.554 29.700 0.090 0.000 0.748 7 E HN 0.510 nan 8.360 nan 0.000 0.449 8 L N 0.984 122.211 121.223 0.007 0.000 2.056 8 L HA -0.058 4.285 4.340 0.005 0.000 0.207 8 L C 2.329 179.075 176.870 -0.205 0.000 1.078 8 L CA 2.179 56.862 54.840 -0.261 0.000 0.749 8 L CB -0.776 40.948 42.059 -0.559 0.000 0.901 8 L HN 0.189 nan 8.230 nan 0.000 0.433 9 A N -0.271 122.466 122.820 -0.138 0.000 1.883 9 A HA -0.247 4.076 4.320 0.005 0.000 0.217 9 A C 2.443 180.001 177.584 -0.042 0.000 1.186 9 A CA 2.017 54.014 52.037 -0.065 0.000 0.624 9 A CB -0.588 18.399 19.000 -0.022 0.000 0.822 9 A HN 0.523 nan 8.150 nan 0.000 0.444 10 R N -1.193 119.290 120.500 -0.029 0.000 2.092 10 R HA -0.069 4.274 4.340 0.005 0.000 0.231 10 R C 2.274 178.560 176.300 -0.023 0.000 1.119 10 R CA 1.682 57.775 56.100 -0.013 0.000 0.970 10 R CB -0.670 29.630 30.300 0.001 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.699 116.235 114.554 -0.031 0.000 2.746 11 T HA -0.083 4.270 4.350 0.005 0.000 0.267 11 T C 1.875 176.521 174.700 -0.091 0.000 1.039 11 T CA 1.033 63.110 62.100 -0.039 0.000 1.142 11 T CB -0.117 68.738 68.868 -0.023 0.000 0.866 11 T HN 0.132 nan 8.240 nan 0.000 0.444 12 L N 0.480 121.625 121.223 -0.130 0.000 2.093 12 L HA -0.062 4.282 4.340 0.005 0.000 0.208 12 L C 2.646 179.449 176.870 -0.112 0.000 1.085 12 L CA 1.235 55.983 54.840 -0.153 0.000 0.755 12 L CB -0.428 41.537 42.059 -0.157 0.000 0.904 12 L HN 0.211 nan 8.230 nan 0.000 0.435 13 K N 0.458 120.824 120.400 -0.058 0.000 2.026 13 K HA -0.211 4.113 4.320 0.005 0.000 0.208 13 K C 2.344 178.926 176.600 -0.030 0.000 1.048 13 K CA 1.264 57.536 56.287 -0.025 0.000 0.929 13 K CB -0.051 32.448 32.500 -0.001 0.000 0.713 13 K HN 0.041 nan 8.250 nan 0.000 0.439 14 R N 0.328 120.808 120.500 -0.033 0.000 2.120 14 R HA -0.051 4.292 4.340 0.005 0.000 0.234 14 R C 1.613 177.887 176.300 -0.043 0.000 1.123 14 R CA 1.157 57.240 56.100 -0.027 0.000 0.975 14 R CB -0.087 30.201 30.300 -0.021 0.000 0.866 14 R HN 0.249 nan 8.270 nan 0.000 0.446 15 L N -0.249 120.930 121.223 -0.073 0.000 2.612 15 L HA 0.180 4.523 4.340 0.005 0.000 0.230 15 L C 0.918 177.713 176.870 -0.124 0.000 1.140 15 L CA 0.454 55.233 54.840 -0.102 0.000 0.896 15 L CB 0.396 42.376 42.059 -0.133 0.000 1.065 15 L HN 0.505 nan 8.230 nan 0.000 0.447 16 G N -0.527 108.223 108.800 -0.082 0.000 2.147 16 G HA2 -0.284 3.679 3.960 0.005 0.000 0.244 16 G HA3 -0.284 3.679 3.960 0.005 0.000 0.244 16 G C 0.807 175.673 174.900 -0.056 0.000 1.005 16 G CA 0.234 45.307 45.100 -0.045 0.000 0.713 16 G HN 0.155 nan 8.290 nan 0.000 0.515 17 M N 0.092 119.607 119.600 -0.141 0.000 2.447 17 M HA 0.124 4.607 4.480 0.005 0.000 0.264 17 M C 0.884 177.261 176.300 0.128 0.000 1.095 17 M CA 0.328 55.503 55.300 -0.209 0.000 1.125 17 M CB -0.542 31.676 32.600 -0.637 0.000 1.389 17 M HN 0.244 nan 8.290 nan 0.000 0.459 18 D N 1.123 121.597 120.400 0.123 0.000 2.363 18 D HA 0.298 4.941 4.640 0.005 0.000 0.263 18 D C 1.179 177.591 176.300 0.187 0.000 1.258 18 D CA 1.272 55.380 54.000 0.180 0.000 0.907 18 D CB 0.168 41.033 40.800 0.109 0.000 1.107 18 D HN 0.567 nan 8.370 nan 0.000 0.495 19 G N 3.615 112.547 108.800 0.219 0.000 2.159 19 G HA2 -0.332 3.631 3.960 0.005 0.000 0.256 19 G HA3 -0.332 3.631 3.960 0.005 0.000 0.256 19 G C 0.275 175.267 174.900 0.153 0.000 0.977 19 G CA 0.136 45.323 45.100 0.144 0.000 0.652 19 G HN 0.588 nan 8.290 nan 0.000 0.531 20 Y N 2.386 122.791 120.300 0.176 0.000 2.677 20 Y HA 0.369 4.922 4.550 0.005 0.000 0.335 20 Y C 1.549 177.526 175.900 0.130 0.000 1.162 20 Y CA 0.467 58.660 58.100 0.155 0.000 1.483 20 Y CB 0.263 38.836 38.460 0.188 0.000 1.209 20 Y HN 0.343 nan 8.280 nan 0.000 0.528 21 R N 4.246 124.467 120.500 -0.464 0.000 3.525 21 R HA -0.214 4.129 4.340 0.005 0.000 0.276 21 R C 0.972 177.191 176.300 -0.135 0.000 1.116 21 R CA 0.970 56.887 56.100 -0.305 0.000 0.745 21 R CB -1.963 28.184 30.300 -0.256 0.000 1.185 21 R HN 1.381 nan 8.270 nan 0.000 0.454 22 G N -0.393 108.354 108.800 -0.089 0.000 2.148 22 G HA2 -0.319 3.644 3.960 0.005 0.000 0.254 22 G HA3 -0.319 3.644 3.960 0.005 0.000 0.254 22 G C 0.251 175.114 174.900 -0.061 0.000 0.981 22 G CA 0.407 45.471 45.100 -0.059 0.000 0.670 22 G HN 0.428 nan 8.290 nan 0.000 0.528 23 I N 2.364 122.900 120.570 -0.055 0.000 2.312 23 I HA 0.397 4.570 4.170 0.005 0.000 0.290 23 I C 1.141 177.244 176.117 -0.024 0.000 1.008 23 I CA -0.303 60.892 61.300 -0.174 0.000 1.226 23 I CB 1.528 39.223 38.000 -0.507 0.000 1.371 23 I HN 0.310 nan 8.210 nan 0.000 0.468 24 S N 5.543 121.231 115.700 -0.020 0.000 2.579 24 S HA 0.112 4.585 4.470 0.005 0.000 0.275 24 S C 0.967 175.675 174.600 0.180 0.000 1.345 24 S CA -0.648 57.606 58.200 0.089 0.000 1.031 24 S CB 1.262 64.510 63.200 0.080 0.000 0.892 24 S HN 0.605 nan 8.310 nan 0.000 0.529 25 L N 2.515 123.885 121.223 0.244 0.000 2.042 25 L HA -0.015 4.328 4.340 0.005 0.000 0.210 25 L C 2.685 179.708 176.870 0.254 0.000 1.076 25 L CA 2.421 57.441 54.840 0.299 0.000 0.749 25 L CB -1.574 40.594 42.059 0.182 0.000 0.893 25 L HN 0.980 nan 8.230 nan 0.000 0.432 26 A N -0.753 122.184 122.820 0.195 0.000 1.940 26 A HA -0.244 4.079 4.320 0.005 0.000 0.219 26 A C 2.153 179.847 177.584 0.183 0.000 1.176 26 A CA 1.967 54.132 52.037 0.212 0.000 0.631 26 A CB -0.745 18.383 19.000 0.213 0.000 0.814 26 A HN 0.622 nan 8.150 nan 0.000 0.446 27 N N -1.157 117.628 118.700 0.141 0.000 2.142 27 N HA -0.172 4.572 4.740 0.005 0.000 0.186 27 N C 1.640 177.185 175.510 0.058 0.000 1.023 27 N CA 1.445 54.575 53.050 0.134 0.000 0.852 27 N CB -0.368 38.137 38.487 0.031 0.000 0.998 27 N HN 0.780 nan 8.380 nan 0.000 0.424 28 W N 1.111 122.426 121.300 0.025 0.000 2.388 28 W HA 0.019 4.682 4.660 0.004 0.000 0.294 28 W C 2.435 178.981 176.519 0.046 0.000 1.212 28 W CA 0.136 57.465 57.345 -0.027 0.000 1.271 28 W CB -0.122 29.314 29.460 -0.040 0.000 1.126 28 W HN 0.000 nan 8.180 nan 0.000 0.535 29 M N -0.793 118.968 119.600 0.268 0.000 2.099 29 M HA -0.195 4.288 4.480 0.005 0.000 0.262 29 M C 2.230 178.523 176.300 -0.010 0.000 1.067 29 M CA 1.238 56.641 55.300 0.172 0.000 1.124 29 M CB -1.943 30.767 32.600 0.184 0.000 1.353 29 M HN 0.194 nan 8.290 nan 0.000 0.410 30 c N 0.734 119.181 118.600 -0.255 0.000 2.413 30 c HA -0.170 4.404 4.570 0.005 0.000 0.276 30 c C 2.823 176.874 174.090 -0.066 0.000 1.248 30 c CA 0.983 56.967 56.329 -0.576 0.000 1.742 30 c CB -1.273 40.969 42.510 -0.446 0.000 2.017 30 c HN 0.534 nan 8.230 nan 0.000 0.481 31 L N 2.211 123.497 121.223 0.104 0.000 1.994 31 L HA 0.063 4.406 4.340 0.005 0.000 0.208 31 L C 2.667 179.580 176.870 0.072 0.000 1.071 31 L CA 2.775 57.693 54.840 0.130 0.000 0.745 31 L CB -1.217 40.844 42.059 0.004 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.529 122.359 122.820 0.114 0.000 1.908 32 A HA -0.244 4.079 4.320 0.005 0.000 0.218 32 A C 2.425 179.906 177.584 -0.172 0.000 1.181 32 A CA 1.968 54.017 52.037 0.021 0.000 0.627 32 A CB -0.717 18.319 19.000 0.060 0.000 0.818 32 A HN 0.464 nan 8.150 nan 0.000 0.445 33 K N -0.771 119.425 120.400 -0.340 0.000 2.009 33 K HA -0.195 4.129 4.320 0.005 0.000 0.210 33 K C 1.792 177.915 176.600 -0.795 0.000 1.049 33 K CA 1.919 57.629 56.287 -0.962 0.000 0.929 33 K CB -0.440 31.513 32.500 -0.911 0.000 0.714 33 K HN 0.715 nan 8.250 nan 0.000 0.440 34 W N 0.401 121.592 121.300 -0.181 0.000 2.584 34 W HA 0.064 4.725 4.660 0.002 0.000 0.264 34 W C 2.257 178.743 176.519 -0.056 0.000 1.264 34 W CA 0.500 57.785 57.345 -0.099 0.000 1.306 34 W CB -0.116 29.304 29.460 -0.067 0.000 1.110 34 W HN 0.175 nan 8.180 nan 0.000 0.606 35 A N 0.039 122.919 122.820 0.100 0.000 1.874 35 A HA -0.110 4.213 4.320 0.005 0.000 0.214 35 A C 1.950 179.559 177.584 0.041 0.000 1.189 35 A CA 1.996 54.093 52.037 0.101 0.000 0.615 35 A CB -0.777 18.274 19.000 0.086 0.000 0.830 35 A HN 0.176 nan 8.150 nan 0.000 0.443 36 S N -3.707 111.963 115.700 -0.050 0.000 2.728 36 S HA 0.428 4.902 4.470 0.005 0.000 0.257 36 S C 1.116 175.639 174.600 -0.128 0.000 1.060 36 S CA 1.157 59.322 58.200 -0.058 0.000 1.126 36 S CB 0.099 63.274 63.200 -0.043 0.000 1.099 36 S HN 2.007 nan 8.310 nan 0.000 0.617 37 G N 1.350 109.976 108.800 -0.291 0.000 2.198 37 G HA2 -0.289 3.674 3.960 0.005 0.000 0.257 37 G HA3 -0.289 3.674 3.960 0.005 0.000 0.257 37 G C 0.218 174.944 174.900 -0.289 0.000 1.042 37 G CA 0.015 44.862 45.100 -0.421 0.000 0.791 37 G HN 0.894 nan 8.290 nan 0.000 0.502 38 Y N -2.931 117.302 120.300 -0.113 0.000 3.929 38 Y HA -0.193 4.360 4.550 0.006 0.000 0.225 38 Y C 0.808 176.714 175.900 0.009 0.000 1.200 38 Y CA 0.485 58.535 58.100 -0.084 0.000 1.791 38 Y CB -2.222 36.225 38.460 -0.022 0.000 1.561 38 Y HN 0.689 nan 8.280 nan 0.000 0.657 39 N N 0.681 119.436 118.700 0.091 0.000 2.444 39 N HA 0.288 5.031 4.740 0.005 0.000 0.262 39 N C 0.983 176.530 175.510 0.062 0.000 0.974 39 N CA 0.318 53.418 53.050 0.084 0.000 0.933 39 N CB 1.198 39.708 38.487 0.038 0.000 1.137 39 N HN 0.225 nan 8.380 nan 0.000 0.498 40 T N 1.219 115.832 114.554 0.098 0.000 2.962 40 T HA -0.028 4.325 4.350 0.005 0.000 0.270 40 T C 1.210 175.954 174.700 0.074 0.000 1.088 40 T CA 0.968 63.115 62.100 0.078 0.000 1.127 40 T CB -0.012 68.927 68.868 0.118 0.000 0.883 40 T HN 0.495 nan 8.240 nan 0.000 0.493 41 R N 1.282 121.821 120.500 0.065 0.000 2.297 41 R HA 0.511 4.854 4.340 0.005 0.000 0.197 41 R C 1.100 177.436 176.300 0.060 0.000 0.943 41 R CA 0.202 56.341 56.100 0.065 0.000 1.038 41 R CB -0.061 30.267 30.300 0.046 0.000 0.957 41 R HN 0.429 nan 8.270 nan 0.000 0.484 42 A N 1.849 124.699 122.820 0.050 0.000 2.546 42 A HA 0.202 4.525 4.320 0.005 0.000 0.243 42 A C 0.380 177.980 177.584 0.026 0.000 1.063 42 A CA 0.442 52.500 52.037 0.035 0.000 0.757 42 A CB 0.035 19.052 19.000 0.029 0.000 0.991 42 A HN 0.307 nan 8.150 nan 0.000 0.503 43 T N 0.163 114.709 114.554 -0.013 0.000 2.916 43 T HA 0.672 5.025 4.350 0.005 0.000 0.305 43 T C -0.910 173.753 174.700 -0.062 0.000 1.119 43 T CA -0.956 61.081 62.100 -0.105 0.000 1.008 43 T CB 1.375 70.138 68.868 -0.174 0.000 1.129 43 T HN 0.590 nan 8.240 nan 0.000 0.480 44 N N 0.715 119.368 118.700 -0.078 0.000 2.500 44 N HA 0.373 5.116 4.740 0.005 0.000 0.291 44 N C -1.994 173.531 175.510 0.024 0.000 1.092 44 N CA -0.688 52.362 53.050 0.001 0.000 0.890 44 N CB 1.648 40.151 38.487 0.026 0.000 1.466 44 N HN 0.715 nan 8.380 nan 0.000 0.507 45 Y N 2.223 122.484 120.300 -0.066 0.000 2.335 45 Y HA 0.315 4.868 4.550 0.004 0.000 0.331 45 Y C -0.407 175.485 175.900 -0.014 0.000 1.094 45 Y CA -0.448 57.623 58.100 -0.048 0.000 1.253 45 Y CB 0.639 39.077 38.460 -0.037 0.000 1.203 45 Y HN 0.463 nan 8.280 nan 0.000 0.508 46 N N 6.082 124.423 118.700 -0.597 0.000 2.699 46 N HA 0.230 4.973 4.740 0.005 0.000 0.232 46 N C 0.512 175.536 175.510 -0.809 0.000 1.027 46 N CA 0.326 53.093 53.050 -0.473 0.000 0.920 46 N CB 1.562 39.903 38.487 -0.245 0.000 1.148 46 N HN 0.880 nan 8.380 nan 0.000 0.509 47 A N 1.945 124.358 122.820 -0.678 0.000 1.986 47 A HA -0.127 4.196 4.320 0.005 0.000 0.220 47 A C 2.105 179.560 177.584 -0.214 0.000 1.171 47 A CA 2.045 53.833 52.037 -0.415 0.000 0.640 47 A CB -0.652 18.337 19.000 -0.018 0.000 0.811 47 A HN 0.591 nan 8.150 nan 0.000 0.451 48 G N 0.495 109.192 108.800 -0.171 0.000 2.421 48 G HA2 -0.234 3.729 3.960 0.005 0.000 0.216 48 G HA3 -0.234 3.729 3.960 0.005 0.000 0.216 48 G C 1.039 175.885 174.900 -0.091 0.000 1.171 48 G CA 1.445 46.488 45.100 -0.094 0.000 0.775 48 G HN 0.720 nan 8.290 nan 0.000 0.543 49 D N -1.704 118.618 120.400 -0.129 0.000 2.433 49 D HA 0.079 4.722 4.640 0.005 0.000 0.211 49 D C 1.055 177.292 176.300 -0.106 0.000 1.114 49 D CA -0.542 53.401 54.000 -0.096 0.000 0.837 49 D CB -0.210 40.545 40.800 -0.076 0.000 0.984 49 D HN 0.280 nan 8.370 nan 0.000 0.505 50 R N -0.209 120.183 120.500 -0.181 0.000 3.651 50 R HA -0.138 4.205 4.340 0.005 0.000 0.292 50 R C -0.363 175.932 176.300 -0.009 0.000 1.161 50 R CA 0.929 56.978 56.100 -0.086 0.000 0.787 50 R CB -2.676 27.671 30.300 0.079 0.000 1.249 50 R HN 0.521 nan 8.270 nan 0.000 0.476 51 S N -1.430 114.195 115.700 -0.126 0.000 2.704 51 S HA 0.770 5.243 4.470 0.005 0.000 0.305 51 S C 0.007 174.617 174.600 0.016 0.000 1.107 51 S CA -0.616 57.579 58.200 -0.008 0.000 0.993 51 S CB 2.907 66.081 63.200 -0.043 0.000 1.110 51 S HN 0.089 nan 8.310 nan 0.000 0.534 52 T N 1.545 116.169 114.554 0.117 0.000 2.912 52 T HA 0.488 4.841 4.350 0.005 0.000 0.299 52 T C -1.770 172.932 174.700 0.004 0.000 1.052 52 T CA -0.725 61.387 62.100 0.020 0.000 0.996 52 T CB 1.410 70.225 68.868 -0.089 0.000 1.070 52 T HN 0.630 nan 8.240 nan 0.000 0.465 53 D N 1.808 122.172 120.400 -0.060 0.000 2.198 53 D HA 0.365 5.008 4.640 0.005 0.000 0.245 53 D C -0.875 175.396 176.300 -0.047 0.000 1.079 53 D CA -0.020 54.035 54.000 0.091 0.000 0.854 53 D CB 1.157 42.042 40.800 0.142 0.000 1.148 53 D HN 0.421 nan 8.370 nan 0.000 0.456 54 Y N 0.431 120.840 120.300 0.183 0.000 2.393 54 Y HA 0.481 5.035 4.550 0.007 0.000 0.341 54 Y C 1.231 177.217 175.900 0.144 0.000 0.988 54 Y CA -0.253 57.937 58.100 0.149 0.000 1.078 54 Y CB 2.023 40.564 38.460 0.136 0.000 1.203 54 Y HN 0.649 nan 8.280 nan 0.000 0.453 55 G N 2.127 111.076 108.800 0.248 0.000 2.645 55 G HA2 -0.326 3.637 3.960 0.005 0.000 0.239 55 G HA3 -0.326 3.637 3.960 0.005 0.000 0.239 55 G C 0.765 175.697 174.900 0.054 0.000 1.331 55 G CA 0.077 45.264 45.100 0.145 0.000 0.890 55 G HN 0.858 nan 8.290 nan 0.000 0.572 56 I N -1.016 119.510 120.570 -0.075 0.000 2.335 56 I HA -0.039 4.134 4.170 0.005 0.000 0.251 56 I C 1.991 177.895 176.117 -0.356 0.000 1.129 56 I CA 1.914 63.047 61.300 -0.278 0.000 1.402 56 I CB -0.137 37.560 38.000 -0.506 0.000 1.069 56 I HN 0.369 nan 8.210 nan 0.000 0.424 57 F N 0.659 120.626 119.950 0.028 0.000 2.695 57 F HA 0.220 4.750 4.527 0.006 0.000 0.303 57 F C 0.730 176.636 175.800 0.177 0.000 1.091 57 F CA -0.473 57.520 58.000 -0.013 0.000 1.300 57 F CB -0.220 38.764 39.000 -0.026 0.000 1.071 57 F HN -0.002 nan 8.300 nan 0.000 0.578 58 Q N 1.025 121.026 119.800 0.335 0.000 2.443 58 Q HA -0.215 4.128 4.340 0.005 0.000 0.337 58 Q C -0.232 176.077 176.000 0.516 0.000 1.401 58 Q CA 0.607 56.628 55.803 0.363 0.000 0.943 58 Q CB -1.845 27.074 28.738 0.303 0.000 1.177 58 Q HN 0.460 nan 8.270 nan 0.000 0.394 59 I N 1.131 122.003 120.570 0.503 0.000 2.416 59 I HA 0.069 4.242 4.170 0.005 0.000 0.288 59 I C 1.305 177.709 176.117 0.478 0.000 1.051 59 I CA -0.032 61.556 61.300 0.481 0.000 1.375 59 I CB 0.563 38.800 38.000 0.394 0.000 1.407 59 I HN 0.162 nan 8.210 nan 0.000 0.516 60 N N 4.003 123.001 118.700 0.497 0.000 2.520 60 N HA -0.011 4.732 4.740 0.005 0.000 0.273 60 N C 1.011 176.732 175.510 0.351 0.000 1.155 60 N CA -0.042 53.256 53.050 0.413 0.000 0.967 60 N CB 1.181 39.891 38.487 0.371 0.000 1.092 60 N HN 0.710 nan 8.380 nan 0.000 0.457 61 S N 3.164 119.028 115.700 0.274 0.000 2.561 61 S HA -0.064 4.410 4.470 0.005 0.000 0.225 61 S C 1.663 176.243 174.600 -0.032 0.000 0.977 61 S CA 0.254 58.556 58.200 0.170 0.000 0.926 61 S CB 0.086 63.454 63.200 0.279 0.000 0.769 61 S HN 0.711 nan 8.310 nan 0.000 0.533 62 R N -0.141 120.246 120.500 -0.188 0.000 2.080 62 R HA 0.081 4.424 4.340 0.005 0.000 0.222 62 R C 1.301 177.192 176.300 -0.682 0.000 1.107 62 R CA 1.214 57.012 56.100 -0.503 0.000 0.980 62 R CB -0.190 29.622 30.300 -0.812 0.000 0.879 62 R HN 0.518 nan 8.270 nan 0.000 0.439 63 Y N -2.399 117.692 120.300 -0.348 0.000 2.500 63 Y HA 0.152 4.705 4.550 0.005 0.000 0.284 63 Y C 1.294 176.689 175.900 -0.841 0.000 1.118 63 Y CA 0.121 57.764 58.100 -0.761 0.000 1.241 63 Y CB -0.069 37.628 38.460 -1.271 0.000 1.171 63 Y HN 0.062 nan 8.280 nan 0.000 0.540 64 W N -0.742 120.616 121.300 0.096 0.000 2.780 64 W HA 0.245 4.908 4.660 0.005 0.000 0.272 64 W C 0.560 177.070 176.519 -0.015 0.000 1.116 64 W CA 0.060 57.427 57.345 0.036 0.000 1.600 64 W CB -0.356 29.143 29.460 0.065 0.000 1.086 64 W HN -0.083 nan 8.180 nan 0.000 0.584 65 c N 0.412 119.132 118.600 0.200 0.000 2.595 65 c HA 0.706 5.279 4.570 0.005 0.000 0.338 65 c C -0.339 173.743 174.090 -0.013 0.000 1.219 65 c CA -1.193 55.174 56.329 0.063 0.000 1.811 65 c CB 0.856 43.383 42.510 0.028 0.000 2.313 65 c HN 0.250 nan 8.230 nan 0.000 0.499 66 N N 0.788 119.458 118.700 -0.050 0.000 2.408 66 N HA 0.434 5.177 4.740 0.005 0.000 0.280 66 N C 0.022 175.487 175.510 -0.074 0.000 1.002 66 N CA -0.153 52.866 53.050 -0.052 0.000 0.907 66 N CB 1.146 39.609 38.487 -0.040 0.000 1.161 66 N HN 0.865 nan 8.380 nan 0.000 0.488 67 D N 2.061 122.436 120.400 -0.042 0.000 2.469 67 D HA 0.199 4.842 4.640 0.005 0.000 0.213 67 D C 1.160 177.469 176.300 0.014 0.000 1.135 67 D CA 0.294 54.280 54.000 -0.023 0.000 0.834 67 D CB -0.310 40.520 40.800 0.050 0.000 1.009 67 D HN 0.699 nan 8.370 nan 0.000 0.507 68 G N 1.932 110.735 108.800 0.005 0.000 2.257 68 G HA2 -0.414 3.549 3.960 0.005 0.000 0.267 68 G HA3 -0.414 3.549 3.960 0.005 0.000 0.267 68 G C 0.886 175.798 174.900 0.019 0.000 0.984 68 G CA 0.871 45.976 45.100 0.008 0.000 0.626 68 G HN 0.635 nan 8.290 nan 0.000 0.540 69 K N -0.255 120.169 120.400 0.040 0.000 2.438 69 K HA 0.394 4.717 4.320 0.005 0.000 0.205 69 K C -0.123 176.513 176.600 0.060 0.000 1.033 69 K CA 0.198 56.514 56.287 0.048 0.000 1.089 69 K CB 0.559 33.093 32.500 0.056 0.000 0.857 69 K HN 0.174 nan 8.250 nan 0.000 0.522 70 T N 4.546 119.125 114.554 0.042 0.000 2.756 70 T HA 0.308 4.661 4.350 0.005 0.000 0.290 70 T C -2.536 172.150 174.700 -0.023 0.000 0.985 70 T CA -1.502 60.611 62.100 0.022 0.000 0.955 70 T CB 1.551 70.427 68.868 0.012 0.000 0.930 70 T HN 0.151 nan 8.240 nan 0.000 0.451 71 P HA 0.272 nan 4.420 nan 0.000 0.271 71 P C 0.891 178.140 177.300 -0.085 0.000 1.218 71 P CA 0.126 63.201 63.100 -0.042 0.000 0.780 71 P CB 0.630 32.314 31.700 -0.027 0.000 0.901 72 G N 1.230 109.979 108.800 -0.085 0.000 2.155 72 G HA2 -0.172 3.792 3.960 0.005 0.000 0.257 72 G HA3 -0.172 3.792 3.960 0.005 0.000 0.257 72 G C 0.455 175.254 174.900 -0.169 0.000 0.983 72 G CA 0.094 45.124 45.100 -0.116 0.000 0.676 72 G HN 0.904 nan 8.290 nan 0.000 0.528 73 A N -0.737 121.993 122.820 -0.150 0.000 2.511 73 A HA 0.602 4.925 4.320 0.005 0.000 0.242 73 A C 1.426 178.918 177.584 -0.153 0.000 1.069 73 A CA 0.885 52.819 52.037 -0.172 0.000 0.763 73 A CB 0.757 19.691 19.000 -0.111 0.000 1.001 73 A HN 1.043 nan 8.150 nan 0.000 0.498 74 V N 1.730 121.530 119.914 -0.191 0.000 3.212 74 V HA 0.045 4.168 4.120 0.005 0.000 0.244 74 V C 0.987 176.975 176.094 -0.177 0.000 1.151 74 V CA 0.766 62.969 62.300 -0.161 0.000 1.119 74 V CB -1.106 30.612 31.823 -0.176 0.000 0.838 74 V HN 1.059 nan 8.190 nan 0.000 0.470 75 N N 0.657 119.244 118.700 -0.189 0.000 2.714 75 N HA -0.250 4.493 4.740 0.005 0.000 0.253 75 N C 0.817 176.105 175.510 -0.370 0.000 1.024 75 N CA 0.797 53.726 53.050 -0.202 0.000 0.726 75 N CB -0.895 37.493 38.487 -0.166 0.000 0.908 75 N HN 0.543 nan 8.380 nan 0.000 0.542 76 A N -0.591 122.091 122.820 -0.229 0.000 1.972 76 A HA -0.127 4.196 4.320 0.005 0.000 0.219 76 A C 2.344 179.904 177.584 -0.039 0.000 1.169 76 A CA 1.539 53.492 52.037 -0.140 0.000 0.635 76 A CB -0.445 18.556 19.000 0.001 0.000 0.810 76 A HN 0.690 nan 8.150 nan 0.000 0.446 77 c N -1.868 116.781 118.600 0.081 0.000 2.562 77 c HA 0.218 4.791 4.570 0.005 0.000 0.266 77 c C 0.641 174.801 174.090 0.116 0.000 1.382 77 c CA 0.085 56.502 56.329 0.146 0.000 1.742 77 c CB -1.959 40.659 42.510 0.180 0.000 1.812 77 c HN 0.796 nan 8.230 nan 0.000 0.559 78 H N -0.748 118.376 119.070 0.090 0.000 2.677 78 H HA -0.144 4.415 4.556 0.005 0.000 0.321 78 H C -0.396 174.957 175.328 0.041 0.000 1.171 78 H CA 0.545 56.624 56.048 0.052 0.000 1.139 78 H CB -1.500 28.288 29.762 0.044 0.000 1.515 78 H HN 0.469 nan 8.280 nan 0.000 0.423 79 L N -0.147 121.116 121.223 0.068 0.000 2.434 79 L HA 0.420 4.763 4.340 0.005 0.000 0.260 79 L C 0.184 177.056 176.870 0.004 0.000 0.983 79 L CA -0.904 53.964 54.840 0.047 0.000 0.820 79 L CB 2.207 44.296 42.059 0.051 0.000 1.361 79 L HN 0.252 nan 8.230 nan 0.000 0.410 80 S N 0.068 115.760 115.700 -0.012 0.000 2.565 80 S HA 0.063 4.536 4.470 0.005 0.000 0.276 80 S C 1.103 175.636 174.600 -0.111 0.000 1.326 80 S CA -0.638 57.531 58.200 -0.053 0.000 1.045 80 S CB 0.980 64.157 63.200 -0.039 0.000 0.918 80 S HN 0.738 nan 8.310 nan 0.000 0.505 81 c N 3.549 122.012 118.600 -0.230 0.000 2.419 81 c HA -0.022 4.551 4.570 0.005 0.000 0.283 81 c C 3.031 176.898 174.090 -0.372 0.000 1.373 81 c CA 0.995 57.038 56.329 -0.476 0.000 1.781 81 c CB -1.884 39.945 42.510 -1.135 0.000 1.886 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.176 116.754 115.700 -0.203 0.000 2.383 82 S HA -0.157 4.316 4.470 0.005 0.000 0.229 82 S C 2.006 176.589 174.600 -0.029 0.000 1.030 82 S CA 1.562 59.715 58.200 -0.077 0.000 1.002 82 S CB -0.255 62.923 63.200 -0.037 0.000 0.829 82 S HN 0.646 nan 8.310 nan 0.000 0.467 83 A N 0.936 123.737 122.820 -0.031 0.000 2.070 83 A HA 0.152 4.475 4.320 0.005 0.000 0.220 83 A C 1.889 179.488 177.584 0.025 0.000 1.159 83 A CA 0.993 53.032 52.037 0.003 0.000 0.656 83 A CB -0.535 18.469 19.000 0.006 0.000 0.800 83 A HN 0.617 nan 8.150 nan 0.000 0.453 84 L N -0.955 120.282 121.223 0.025 0.000 2.612 84 L HA 0.168 4.511 4.340 0.005 0.000 0.230 84 L C 0.985 177.923 176.870 0.115 0.000 1.140 84 L CA 0.101 54.991 54.840 0.083 0.000 0.896 84 L CB -0.105 42.030 42.059 0.126 0.000 1.065 84 L HN 0.324 nan 8.230 nan 0.000 0.447 85 L N -1.005 120.275 121.223 0.095 0.000 2.808 85 L HA 0.210 4.553 4.340 0.005 0.000 0.246 85 L C 0.622 177.535 176.870 0.072 0.000 1.153 85 L CA -0.130 54.774 54.840 0.107 0.000 0.956 85 L CB 0.262 42.400 42.059 0.132 0.000 1.270 85 L HN 0.276 nan 8.230 nan 0.000 0.528 86 Q N 0.093 119.928 119.800 0.059 0.000 2.382 86 Q HA 0.035 4.378 4.340 0.005 0.000 0.229 86 Q C 0.131 176.166 176.000 0.058 0.000 1.006 86 Q CA -0.424 55.407 55.803 0.047 0.000 0.916 86 Q CB 1.261 30.022 28.738 0.038 0.000 1.235 86 Q HN 0.016 nan 8.270 nan 0.000 0.512 87 D N 0.157 120.582 120.400 0.042 0.000 2.183 87 D HA -0.092 4.551 4.640 0.005 0.000 0.203 87 D C 0.162 176.515 176.300 0.089 0.000 0.969 87 D CA 0.862 54.886 54.000 0.039 0.000 0.842 87 D CB 0.072 40.858 40.800 -0.023 0.000 0.957 87 D HN 0.345 nan 8.370 nan 0.000 0.484 88 N N 1.344 120.083 118.700 0.065 0.000 2.411 88 N HA 0.019 4.762 4.740 0.005 0.000 0.259 88 N C 0.841 176.393 175.510 0.071 0.000 1.103 88 N CA -0.095 52.999 53.050 0.073 0.000 0.954 88 N CB 0.762 39.272 38.487 0.037 0.000 1.085 88 N HN 0.127 nan 8.380 nan 0.000 0.485 89 I N 1.451 122.068 120.570 0.078 0.000 3.810 89 I HA 0.200 4.373 4.170 0.005 0.000 0.322 89 I C 1.532 177.645 176.117 -0.006 0.000 1.288 89 I CA -0.270 61.038 61.300 0.013 0.000 1.143 89 I CB 0.034 37.980 38.000 -0.090 0.000 1.012 89 I HN 0.323 nan 8.210 nan 0.000 0.423 90 A N 1.894 124.714 122.820 -0.001 0.000 1.917 90 A HA -0.225 4.098 4.320 0.005 0.000 0.219 90 A C 1.953 179.526 177.584 -0.018 0.000 1.182 90 A CA 2.273 54.298 52.037 -0.020 0.000 0.633 90 A CB -0.590 18.402 19.000 -0.013 0.000 0.819 90 A HN 0.512 nan 8.150 nan 0.000 0.448 91 D N -0.156 120.247 120.400 0.005 0.000 2.144 91 D HA -0.020 4.623 4.640 0.005 0.000 0.200 91 D C 2.255 178.574 176.300 0.030 0.000 0.978 91 D CA 1.416 55.425 54.000 0.014 0.000 0.833 91 D CB -0.427 40.388 40.800 0.025 0.000 0.961 91 D HN 0.434 nan 8.370 nan 0.000 0.470 92 A N 0.729 123.584 122.820 0.057 0.000 1.933 92 A HA -0.130 4.193 4.320 0.005 0.000 0.218 92 A C 2.535 180.195 177.584 0.127 0.000 1.175 92 A CA 1.075 53.193 52.037 0.134 0.000 0.628 92 A CB -0.677 18.410 19.000 0.145 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.292 119.643 119.914 0.035 0.000 2.358 93 V HA -0.213 3.910 4.120 0.005 0.000 0.246 93 V C 3.049 179.007 176.094 -0.226 0.000 1.047 93 V CA 1.822 64.043 62.300 -0.131 0.000 1.035 93 V CB -1.093 30.628 31.823 -0.169 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.221 121.518 122.820 -0.135 0.000 1.902 94 A HA -0.294 4.029 4.320 0.005 0.000 0.217 94 A C 2.404 179.925 177.584 -0.105 0.000 1.181 94 A CA 2.161 54.122 52.037 -0.127 0.000 0.623 94 A CB -1.149 17.817 19.000 -0.056 0.000 0.818 94 A HN 0.606 nan 8.150 nan 0.000 0.443 95 c N -0.916 117.652 118.600 -0.054 0.000 2.457 95 c HA 0.236 4.809 4.570 0.005 0.000 0.278 95 c C 3.143 177.155 174.090 -0.130 0.000 1.309 95 c CA 0.923 57.231 56.329 -0.035 0.000 1.735 95 c CB -1.270 41.267 42.510 0.045 0.000 1.992 95 c HN 0.665 nan 8.230 nan 0.000 0.493 96 A N 0.314 123.043 122.820 -0.151 0.000 1.972 96 A HA -0.154 4.169 4.320 0.005 0.000 0.219 96 A C 2.204 179.699 177.584 -0.149 0.000 1.169 96 A CA 1.668 53.598 52.037 -0.177 0.000 0.635 96 A CB -0.530 18.088 19.000 -0.637 0.000 0.810 96 A HN 0.753 nan 8.150 nan 0.000 0.446 97 K N -0.865 119.362 120.400 -0.289 0.000 2.097 97 K HA -0.152 4.171 4.320 0.005 0.000 0.205 97 K C 2.302 178.890 176.600 -0.020 0.000 1.050 97 K CA 1.412 57.530 56.287 -0.282 0.000 0.938 97 K CB -0.117 31.979 32.500 -0.674 0.000 0.718 97 K HN 0.348 nan 8.250 nan 0.000 0.442 98 R N 1.420 121.874 120.500 -0.075 0.000 2.073 98 R HA -0.099 4.244 4.340 0.005 0.000 0.234 98 R C 1.871 178.078 176.300 -0.156 0.000 1.134 98 R CA 1.404 57.491 56.100 -0.021 0.000 0.952 98 R CB -0.841 29.480 30.300 0.034 0.000 0.850 98 R HN -0.050 nan 8.270 nan 0.000 0.433 99 V N 0.832 120.441 119.914 -0.509 0.000 2.282 99 V HA -0.255 3.868 4.120 0.005 0.000 0.249 99 V C 2.248 178.131 176.094 -0.351 0.000 1.057 99 V CA 1.988 63.717 62.300 -0.952 0.000 1.032 99 V CB -0.734 30.376 31.823 -1.187 0.000 0.645 99 V HN 0.478 nan 8.190 nan 0.000 0.447 100 V N -1.732 118.134 119.914 -0.080 0.000 3.510 100 V HA 0.024 4.147 4.120 0.005 0.000 0.270 100 V C 2.085 178.213 176.094 0.057 0.000 1.201 100 V CA 1.143 63.462 62.300 0.032 0.000 1.166 100 V CB -0.973 30.951 31.823 0.168 0.000 0.825 100 V HN 0.420 nan 8.190 nan 0.000 0.484 101 R N 0.281 120.828 120.500 0.078 0.000 2.275 101 R HA 0.112 4.455 4.340 0.005 0.000 0.199 101 R C 0.179 176.507 176.300 0.047 0.000 0.989 101 R CA 0.297 56.443 56.100 0.077 0.000 1.016 101 R CB -0.074 30.296 30.300 0.116 0.000 0.918 101 R HN 0.525 nan 8.270 nan 0.000 0.473 102 D N 0.504 120.932 120.400 0.047 0.000 2.357 102 D HA 0.027 4.670 4.640 0.005 0.000 0.242 102 D C -1.230 175.071 176.300 0.001 0.000 1.153 102 D CA -1.825 52.204 54.000 0.049 0.000 0.918 102 D CB 0.732 41.587 40.800 0.093 0.000 1.181 102 D HN -0.097 nan 8.370 nan 0.000 0.435 103 P HA -0.211 nan 4.420 nan 0.000 0.216 103 P C 1.142 178.418 177.300 -0.041 0.000 1.150 103 P CA 1.238 64.323 63.100 -0.024 0.000 0.837 103 P CB 0.375 32.064 31.700 -0.019 0.000 0.786 104 Q N -0.237 119.535 119.800 -0.046 0.000 2.291 104 Q HA 0.000 4.343 4.340 0.005 0.000 0.206 104 Q C 1.289 177.229 176.000 -0.100 0.000 0.976 104 Q CA 1.011 56.777 55.803 -0.062 0.000 0.875 104 Q CB -0.544 28.156 28.738 -0.063 0.000 0.927 104 Q HN 0.229 nan 8.270 nan 0.000 0.450 105 G N 0.877 109.613 108.800 -0.108 0.000 2.574 105 G HA2 -0.397 3.566 3.960 0.005 0.000 0.286 105 G HA3 -0.397 3.566 3.960 0.005 0.000 0.286 105 G C 0.483 175.263 174.900 -0.199 0.000 1.212 105 G CA 0.172 45.181 45.100 -0.151 0.000 0.979 105 G HN 0.476 nan 8.290 nan 0.000 0.557 106 I N 1.424 121.776 120.570 -0.364 0.000 2.916 106 I HA 0.018 4.191 4.170 0.005 0.000 0.267 106 I C 2.686 178.621 176.117 -0.304 0.000 1.263 106 I CA 1.316 62.341 61.300 -0.458 0.000 1.471 106 I CB -0.181 37.112 38.000 -1.179 0.000 1.089 106 I HN 0.476 nan 8.210 nan 0.000 0.468 107 R N 0.409 120.767 120.500 -0.237 0.000 2.285 107 R HA -0.055 4.288 4.340 0.005 0.000 0.213 107 R C 2.222 178.562 176.300 0.067 0.000 1.068 107 R CA 0.816 56.942 56.100 0.042 0.000 1.004 107 R CB -0.300 30.035 30.300 0.058 0.000 0.873 107 R HN 0.419 nan 8.270 nan 0.000 0.467 108 A N 0.680 123.464 122.820 -0.059 0.000 2.024 108 A HA -0.132 4.191 4.320 0.005 0.000 0.220 108 A C 0.405 177.904 177.584 -0.143 0.000 1.164 108 A CA 0.665 52.584 52.037 -0.195 0.000 0.643 108 A CB -0.155 18.557 19.000 -0.481 0.000 0.806 108 A HN 0.283 nan 8.150 nan 0.000 0.451 109 W N -0.112 121.222 121.300 0.056 0.000 2.316 109 W HA 0.383 5.046 4.660 0.005 0.000 0.308 109 W C 0.696 177.318 176.519 0.172 0.000 1.106 109 W CA -0.829 56.591 57.345 0.124 0.000 1.262 109 W CB 1.209 30.750 29.460 0.137 0.000 1.233 109 W HN -0.034 nan 8.180 nan 0.000 0.447 110 V N 3.839 123.949 119.914 0.328 0.000 2.407 110 V HA -0.327 3.796 4.120 0.005 0.000 0.248 110 V C 2.309 178.533 176.094 0.217 0.000 1.055 110 V CA 2.533 64.968 62.300 0.225 0.000 1.049 110 V CB -1.025 30.889 31.823 0.151 0.000 0.662 110 V HN 0.735 nan 8.190 nan 0.000 0.455 111 A N -0.909 122.072 122.820 0.267 0.000 1.940 111 A HA -0.302 4.021 4.320 0.005 0.000 0.219 111 A C 1.958 179.649 177.584 0.178 0.000 1.176 111 A CA 2.134 54.294 52.037 0.204 0.000 0.631 111 A CB -0.882 18.269 19.000 0.252 0.000 0.814 111 A HN 0.750 nan 8.150 nan 0.000 0.446 112 W N 0.452 121.813 121.300 0.101 0.000 2.381 112 W HA -0.108 4.555 4.660 0.005 0.000 0.301 112 W C 2.411 178.936 176.519 0.008 0.000 1.205 112 W CA 1.769 59.136 57.345 0.037 0.000 1.285 112 W CB -0.125 29.360 29.460 0.041 0.000 1.133 112 W HN 0.224 nan 8.180 nan 0.000 0.521 113 R N -0.037 120.574 120.500 0.185 0.000 2.081 113 R HA -0.176 4.167 4.340 0.005 0.000 0.235 113 R C 1.844 178.038 176.300 -0.175 0.000 1.131 113 R CA 1.742 57.830 56.100 -0.019 0.000 0.960 113 R CB -0.672 29.708 30.300 0.134 0.000 0.856 113 R HN 0.227 nan 8.270 nan 0.000 0.436 114 N N 0.131 118.760 118.700 -0.118 0.000 2.171 114 N HA -0.088 4.655 4.740 0.005 0.000 0.184 114 N C 1.494 176.832 175.510 -0.286 0.000 1.021 114 N CA 1.135 54.084 53.050 -0.167 0.000 0.854 114 N CB 0.008 38.424 38.487 -0.118 0.000 0.994 114 N HN 0.139 nan 8.380 nan 0.000 0.426 115 R N -0.808 119.475 120.500 -0.362 0.000 2.335 115 R HA 0.323 4.666 4.340 0.005 0.000 0.210 115 R C 1.171 177.214 176.300 -0.428 0.000 0.892 115 R CA 0.168 55.953 56.100 -0.524 0.000 1.048 115 R CB -0.188 29.553 30.300 -0.933 0.000 1.067 115 R HN 0.285 nan 8.270 nan 0.000 0.524 116 c N -0.178 118.098 118.600 -0.539 0.000 2.878 116 c HA 0.200 4.773 4.570 0.005 0.000 0.490 116 c C 1.239 174.843 174.090 -0.810 0.000 1.339 116 c CA -0.503 55.450 56.329 -0.628 0.000 2.353 116 c CB 0.053 42.078 42.510 -0.809 0.000 3.174 116 c HN 0.379 nan 8.230 nan 0.000 0.569 117 Q N 2.106 121.174 119.800 -1.219 0.000 2.286 117 Q HA 0.027 4.370 4.340 0.005 0.000 0.290 117 Q C -0.047 175.701 176.000 -0.419 0.000 1.049 117 Q CA 0.979 56.183 55.803 -0.998 0.000 0.923 117 Q CB -0.119 28.089 28.738 -0.883 0.000 1.183 117 Q HN 0.661 nan 8.270 nan 0.000 0.383 118 N N 1.621 120.178 118.700 -0.239 0.000 2.741 118 N HA -0.229 4.514 4.740 0.005 0.000 0.251 118 N C -1.142 174.305 175.510 -0.104 0.000 1.112 118 N CA 0.855 53.832 53.050 -0.120 0.000 0.750 118 N CB -0.485 37.943 38.487 -0.100 0.000 1.119 118 N HN 0.572 nan 8.380 nan 0.000 0.561 119 R N -0.157 120.275 120.500 -0.113 0.000 2.919 119 R HA 0.377 4.721 4.340 0.005 0.000 0.260 119 R C -0.957 175.341 176.300 -0.005 0.000 1.067 119 R CA -0.923 55.139 56.100 -0.062 0.000 1.003 119 R CB 0.842 31.096 30.300 -0.076 0.000 1.192 119 R HN -0.040 nan 8.270 nan 0.000 0.488 120 D N 1.369 121.781 120.400 0.021 0.000 2.336 120 D HA 0.096 4.739 4.640 0.005 0.000 0.249 120 D C 0.580 176.946 176.300 0.110 0.000 1.213 120 D CA -0.215 53.814 54.000 0.048 0.000 0.870 120 D CB 1.335 42.150 40.800 0.025 0.000 1.076 120 D HN 0.368 nan 8.370 nan 0.000 0.483 121 V N 2.083 122.098 119.914 0.168 0.000 3.483 121 V HA 0.299 4.422 4.120 0.005 0.000 0.301 121 V C 1.713 177.996 176.094 0.314 0.000 1.389 121 V CA -0.264 62.249 62.300 0.354 0.000 1.101 121 V CB 0.055 32.092 31.823 0.357 0.000 0.971 121 V HN 0.184 nan 8.190 nan 0.000 0.434 122 R N 2.375 122.965 120.500 0.150 0.000 2.152 122 R HA -0.142 4.201 4.340 0.005 0.000 0.232 122 R C 2.325 178.663 176.300 0.064 0.000 1.117 122 R CA 2.067 58.232 56.100 0.108 0.000 0.981 122 R CB -0.929 29.409 30.300 0.063 0.000 0.870 122 R HN 0.914 nan 8.270 nan 0.000 0.451 123 Q N -1.145 118.635 119.800 -0.034 0.000 2.152 123 Q HA -0.223 4.120 4.340 0.005 0.000 0.206 123 Q C 1.191 177.105 176.000 -0.142 0.000 0.985 123 Q CA 1.830 57.543 55.803 -0.149 0.000 0.863 123 Q CB -0.719 27.831 28.738 -0.312 0.000 0.904 123 Q HN 0.378 nan 8.270 nan 0.000 0.422 124 Y N 1.133 121.489 120.300 0.094 0.000 2.333 124 Y HA -0.107 4.446 4.550 0.004 0.000 0.290 124 Y C 2.198 178.144 175.900 0.077 0.000 1.144 124 Y CA 1.228 59.392 58.100 0.107 0.000 1.228 124 Y CB 0.055 38.602 38.460 0.146 0.000 0.985 124 Y HN 0.267 nan 8.280 nan 0.000 0.542 125 V N -3.676 116.346 119.914 0.181 0.000 3.528 125 V HA 0.206 4.329 4.120 0.005 0.000 0.294 125 V C 0.361 176.495 176.094 0.066 0.000 1.404 125 V CA -0.384 61.985 62.300 0.116 0.000 1.065 125 V CB -0.151 31.743 31.823 0.118 0.000 0.904 125 V HN -0.035 nan 8.190 nan 0.000 0.435 126 Q N 1.912 121.742 119.800 0.049 0.000 2.300 126 Q HA 0.378 4.721 4.340 0.005 0.000 0.280 126 Q C 1.442 177.454 176.000 0.020 0.000 1.033 126 Q CA 1.357 57.177 55.803 0.027 0.000 0.903 126 Q CB 0.656 29.401 28.738 0.010 0.000 1.195 126 Q HN 0.968 nan 8.270 nan 0.000 0.386 127 G N 1.846 110.657 108.800 0.018 0.000 2.184 127 G HA2 -0.325 3.638 3.960 0.005 0.000 0.264 127 G HA3 -0.325 3.638 3.960 0.005 0.000 0.264 127 G C 0.762 175.670 174.900 0.013 0.000 0.975 127 G CA 0.276 45.384 45.100 0.013 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.606 119.217 118.600 0.018 0.000 2.618 128 c HA 0.528 5.101 4.570 0.005 0.000 0.264 128 c C 2.296 176.394 174.090 0.013 0.000 1.334 128 c CA 0.587 56.924 56.329 0.014 0.000 1.731 128 c CB -0.976 41.543 42.510 0.015 0.000 1.852 128 c HN 2.072 nan 8.230 nan 0.000 0.566 129 G N 1.330 110.140 108.800 0.016 0.000 2.198 129 G HA2 -0.146 3.817 3.960 0.005 0.000 0.257 129 G HA3 -0.146 3.817 3.960 0.005 0.000 0.257 129 G C -0.005 174.905 174.900 0.017 0.000 1.042 129 G CA 0.616 45.725 45.100 0.015 0.000 0.791 129 G HN 0.965 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556