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 1oug_1_A DATA FIRST_RESID 1 DATA SEQUENCE KAFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT 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 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 2 A N 4.786 127.579 122.820 -0.045 0.000 2.444 2 A HA 0.508 4.831 4.320 0.005 0.000 0.332 2 A C -0.790 176.807 177.584 0.022 0.000 1.430 2 A CA -0.495 51.565 52.037 0.039 0.000 0.975 2 A CB -0.438 18.578 19.000 0.027 0.000 1.147 2 A HN 0.506 nan 8.150 nan 0.000 0.524 3 F N 1.528 121.488 119.950 0.016 0.000 2.506 3 F HA 0.120 4.649 4.527 0.004 0.000 0.351 3 F C 1.261 177.036 175.800 -0.042 0.000 1.136 3 F CA 0.889 58.869 58.000 -0.034 0.000 1.298 3 F CB 0.813 39.757 39.000 -0.093 0.000 1.145 3 F HN 0.511 nan 8.300 nan 0.000 0.593 4 E N 2.433 122.699 120.200 0.110 0.000 2.319 4 E HA 0.125 4.478 4.350 0.005 0.000 0.268 4 E C 1.045 177.598 176.600 -0.078 0.000 1.050 4 E CA -0.455 55.965 56.400 0.034 0.000 0.878 4 E CB 1.078 30.785 29.700 0.011 0.000 1.066 4 E HN 0.605 nan 8.360 nan 0.000 0.406 5 R N 1.533 121.945 120.500 -0.147 0.000 2.122 5 R HA -0.210 4.133 4.340 0.005 0.000 0.236 5 R C 1.898 178.076 176.300 -0.204 0.000 1.129 5 R CA 2.467 58.378 56.100 -0.316 0.000 0.925 5 R CB -0.460 29.794 30.300 -0.077 0.000 0.850 5 R HN 0.597 nan 8.270 nan 0.000 0.431 6 c N 0.518 119.071 118.600 -0.078 0.000 2.432 6 c HA -0.028 4.545 4.570 0.005 0.000 0.280 6 c C 2.536 176.611 174.090 -0.026 0.000 1.353 6 c CA 0.706 57.010 56.329 -0.041 0.000 1.766 6 c CB -0.861 41.641 42.510 -0.013 0.000 1.924 6 c HN 0.664 nan 8.230 nan 0.000 0.509 7 E N 0.737 120.939 120.200 0.003 0.000 2.051 7 E HA -0.241 4.112 4.350 0.005 0.000 0.192 7 E C 2.066 178.721 176.600 0.092 0.000 0.991 7 E CA 1.165 57.609 56.400 0.074 0.000 0.799 7 E CB -0.198 29.575 29.700 0.122 0.000 0.748 7 E HN 0.504 nan 8.360 nan 0.000 0.449 8 L N 0.961 122.189 121.223 0.008 0.000 2.046 8 L HA -0.077 4.266 4.340 0.005 0.000 0.208 8 L C 2.315 179.060 176.870 -0.209 0.000 1.077 8 L CA 2.162 56.837 54.840 -0.275 0.000 0.747 8 L CB -0.761 40.967 42.059 -0.552 0.000 0.896 8 L HN 0.195 nan 8.230 nan 0.000 0.432 9 A N -0.258 122.479 122.820 -0.140 0.000 1.883 9 A HA -0.249 4.074 4.320 0.005 0.000 0.217 9 A C 2.423 179.980 177.584 -0.044 0.000 1.186 9 A CA 2.024 54.020 52.037 -0.069 0.000 0.624 9 A CB -0.586 18.396 19.000 -0.029 0.000 0.822 9 A HN 0.524 nan 8.150 nan 0.000 0.444 10 R N -1.146 119.336 120.500 -0.030 0.000 2.092 10 R HA -0.071 4.272 4.340 0.005 0.000 0.231 10 R C 2.254 178.540 176.300 -0.024 0.000 1.119 10 R CA 1.685 57.776 56.100 -0.015 0.000 0.970 10 R CB -0.716 29.585 30.300 0.001 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.769 116.303 114.554 -0.034 0.000 2.708 11 T HA -0.067 4.286 4.350 0.005 0.000 0.266 11 T C 1.910 176.555 174.700 -0.092 0.000 1.037 11 T CA 1.003 63.077 62.100 -0.043 0.000 1.146 11 T CB -0.123 68.731 68.868 -0.024 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.571 121.715 121.223 -0.131 0.000 2.083 12 L HA -0.078 4.265 4.340 0.005 0.000 0.209 12 L C 2.643 179.444 176.870 -0.115 0.000 1.083 12 L CA 1.264 56.013 54.840 -0.151 0.000 0.752 12 L CB -0.459 41.510 42.059 -0.150 0.000 0.899 12 L HN 0.220 nan 8.230 nan 0.000 0.433 13 K N 0.593 120.955 120.400 -0.063 0.000 2.057 13 K HA -0.223 4.100 4.320 0.005 0.000 0.207 13 K C 2.307 178.886 176.600 -0.035 0.000 1.049 13 K CA 1.361 57.629 56.287 -0.032 0.000 0.931 13 K CB -0.054 32.442 32.500 -0.007 0.000 0.714 13 K HN 0.020 nan 8.250 nan 0.000 0.440 14 R N 0.165 120.643 120.500 -0.037 0.000 2.120 14 R HA -0.012 4.331 4.340 0.005 0.000 0.234 14 R C 1.621 177.893 176.300 -0.046 0.000 1.123 14 R CA 1.118 57.199 56.100 -0.031 0.000 0.975 14 R CB -0.055 30.231 30.300 -0.022 0.000 0.866 14 R HN 0.235 nan 8.270 nan 0.000 0.446 15 L N -0.399 120.778 121.223 -0.077 0.000 2.591 15 L HA 0.208 4.551 4.340 0.005 0.000 0.228 15 L C 0.871 177.662 176.870 -0.131 0.000 1.133 15 L CA 0.410 55.186 54.840 -0.106 0.000 0.880 15 L CB 0.358 42.334 42.059 -0.138 0.000 1.033 15 L HN 0.493 nan 8.230 nan 0.000 0.450 16 G N -0.314 108.431 108.800 -0.092 0.000 2.182 16 G HA2 -0.277 3.686 3.960 0.005 0.000 0.248 16 G HA3 -0.277 3.686 3.960 0.005 0.000 0.248 16 G C 0.753 175.608 174.900 -0.075 0.000 1.042 16 G CA 0.198 45.264 45.100 -0.057 0.000 0.775 16 G HN 0.136 nan 8.290 nan 0.000 0.501 17 M N -0.058 119.452 119.600 -0.151 0.000 2.476 17 M HA 0.132 4.615 4.480 0.005 0.000 0.262 17 M C 0.917 177.278 176.300 0.101 0.000 1.111 17 M CA 0.240 55.403 55.300 -0.229 0.000 1.127 17 M CB -0.510 31.717 32.600 -0.622 0.000 1.376 17 M HN 0.265 nan 8.290 nan 0.000 0.465 18 D N 1.216 121.678 120.400 0.104 0.000 2.368 18 D HA 0.280 4.923 4.640 0.005 0.000 0.268 18 D C 1.186 177.593 176.300 0.180 0.000 1.298 18 D CA 1.318 55.417 54.000 0.165 0.000 0.938 18 D CB 0.130 40.989 40.800 0.099 0.000 1.101 18 D HN 0.579 nan 8.370 nan 0.000 0.509 19 G N 3.628 112.559 108.800 0.218 0.000 2.159 19 G HA2 -0.336 3.627 3.960 0.005 0.000 0.256 19 G HA3 -0.336 3.627 3.960 0.005 0.000 0.256 19 G C 0.276 175.277 174.900 0.169 0.000 0.977 19 G CA 0.184 45.374 45.100 0.151 0.000 0.652 19 G HN 0.600 nan 8.290 nan 0.000 0.531 20 Y N 2.468 122.873 120.300 0.174 0.000 2.650 20 Y HA 0.357 4.910 4.550 0.005 0.000 0.331 20 Y C 1.498 177.478 175.900 0.134 0.000 1.165 20 Y CA 0.384 58.575 58.100 0.152 0.000 1.473 20 Y CB 0.335 38.901 38.460 0.177 0.000 1.224 20 Y HN 0.351 nan 8.280 nan 0.000 0.533 21 R N 4.090 124.301 120.500 -0.480 0.000 3.516 21 R HA -0.211 4.132 4.340 0.005 0.000 0.271 21 R C 1.025 177.240 176.300 -0.142 0.000 1.098 21 R CA 0.956 56.858 56.100 -0.330 0.000 0.732 21 R CB -2.249 27.872 30.300 -0.299 0.000 1.152 21 R HN 1.422 nan 8.270 nan 0.000 0.455 22 G N -0.517 108.231 108.800 -0.087 0.000 2.162 22 G HA2 -0.334 3.629 3.960 0.005 0.000 0.260 22 G HA3 -0.334 3.629 3.960 0.005 0.000 0.260 22 G C 0.288 175.157 174.900 -0.051 0.000 0.976 22 G CA 0.423 45.490 45.100 -0.054 0.000 0.655 22 G HN 0.438 nan 8.290 nan 0.000 0.533 23 I N 2.532 123.080 120.570 -0.038 0.000 2.304 23 I HA 0.385 4.558 4.170 0.005 0.000 0.291 23 I C 1.194 177.321 176.117 0.016 0.000 1.018 23 I CA -0.178 61.036 61.300 -0.144 0.000 1.260 23 I CB 1.399 39.121 38.000 -0.464 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.652 121.357 115.700 0.009 0.000 2.579 24 S HA 0.082 4.554 4.470 0.005 0.000 0.275 24 S C 1.020 175.738 174.600 0.196 0.000 1.345 24 S CA -0.665 57.599 58.200 0.106 0.000 1.031 24 S CB 1.179 64.431 63.200 0.087 0.000 0.892 24 S HN 0.617 nan 8.310 nan 0.000 0.529 25 L N 2.647 124.015 121.223 0.243 0.000 2.043 25 L HA -0.036 4.307 4.340 0.005 0.000 0.212 25 L C 2.646 179.666 176.870 0.249 0.000 1.075 25 L CA 2.506 57.518 54.840 0.287 0.000 0.752 25 L CB -1.583 40.578 42.059 0.169 0.000 0.891 25 L HN 0.970 nan 8.230 nan 0.000 0.432 26 A N -0.805 122.132 122.820 0.194 0.000 1.978 26 A HA -0.226 4.097 4.320 0.005 0.000 0.220 26 A C 2.130 179.830 177.584 0.195 0.000 1.170 26 A CA 1.873 54.039 52.037 0.214 0.000 0.636 26 A CB -0.740 18.388 19.000 0.214 0.000 0.810 26 A HN 0.650 nan 8.150 nan 0.000 0.448 27 N N -1.161 117.625 118.700 0.144 0.000 2.171 27 N HA -0.155 4.588 4.740 0.005 0.000 0.184 27 N C 1.606 177.135 175.510 0.032 0.000 1.021 27 N CA 1.348 54.465 53.050 0.113 0.000 0.854 27 N CB -0.350 38.146 38.487 0.015 0.000 0.994 27 N HN 0.777 nan 8.380 nan 0.000 0.426 28 W N 1.172 122.474 121.300 0.003 0.000 2.388 28 W HA 0.019 4.682 4.660 0.004 0.000 0.294 28 W C 2.399 178.926 176.519 0.013 0.000 1.212 28 W CA 0.161 57.466 57.345 -0.067 0.000 1.271 28 W CB -0.118 29.288 29.460 -0.090 0.000 1.126 28 W HN 0.003 nan 8.180 nan 0.000 0.535 29 M N -0.847 118.903 119.600 0.250 0.000 2.132 29 M HA -0.190 4.293 4.480 0.005 0.000 0.263 29 M C 2.218 178.487 176.300 -0.052 0.000 1.065 29 M CA 1.222 56.616 55.300 0.156 0.000 1.122 29 M CB -1.925 30.777 32.600 0.169 0.000 1.365 29 M HN 0.188 nan 8.290 nan 0.000 0.411 30 c N 0.638 119.060 118.600 -0.297 0.000 2.429 30 c HA -0.164 4.409 4.570 0.005 0.000 0.277 30 c C 2.825 176.870 174.090 -0.075 0.000 1.262 30 c CA 0.896 56.857 56.329 -0.612 0.000 1.733 30 c CB -1.270 41.026 42.510 -0.356 0.000 2.010 30 c HN 0.527 nan 8.230 nan 0.000 0.483 31 L N 2.151 123.418 121.223 0.073 0.000 1.989 31 L HA 0.015 4.358 4.340 0.005 0.000 0.211 31 L C 2.678 179.588 176.870 0.066 0.000 1.071 31 L CA 2.810 57.702 54.840 0.088 0.000 0.749 31 L CB -1.073 40.938 42.059 -0.079 0.000 0.890 31 L HN 0.343 nan 8.230 nan 0.000 0.431 32 A N -0.542 122.363 122.820 0.141 0.000 1.940 32 A HA -0.274 4.049 4.320 0.005 0.000 0.219 32 A C 2.313 179.807 177.584 -0.150 0.000 1.176 32 A CA 2.059 54.145 52.037 0.082 0.000 0.631 32 A CB -0.685 18.412 19.000 0.162 0.000 0.814 32 A HN 0.527 nan 8.150 nan 0.000 0.446 33 K N -0.687 119.525 120.400 -0.315 0.000 2.009 33 K HA -0.183 4.140 4.320 0.005 0.000 0.210 33 K C 1.569 177.735 176.600 -0.724 0.000 1.049 33 K CA 2.067 57.831 56.287 -0.871 0.000 0.929 33 K CB -0.692 31.324 32.500 -0.806 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.440 34 W N 1.106 122.295 121.300 -0.185 0.000 2.518 34 W HA 0.054 4.715 4.660 0.002 0.000 0.273 34 W C 2.070 178.552 176.519 -0.061 0.000 1.247 34 W CA 0.327 57.611 57.345 -0.101 0.000 1.288 34 W CB 0.204 29.624 29.460 -0.066 0.000 1.107 34 W HN 0.122 nan 8.180 nan 0.000 0.586 35 E N -0.357 119.903 120.200 0.101 0.000 2.076 35 E HA -0.094 4.259 4.350 0.005 0.000 0.190 35 E C 1.903 178.523 176.600 0.034 0.000 0.979 35 E CA 1.768 58.225 56.400 0.095 0.000 0.807 35 E CB -0.347 29.403 29.700 0.083 0.000 0.761 35 E HN 0.333 nan 8.360 nan 0.000 0.454 36 S N -2.501 113.165 115.700 -0.057 0.000 2.733 36 S HA 0.321 4.794 4.470 0.005 0.000 0.270 36 S C 1.287 175.805 174.600 -0.136 0.000 1.062 36 S CA 0.425 58.586 58.200 -0.064 0.000 1.256 36 S CB 1.032 64.206 63.200 -0.043 0.000 1.187 36 S HN 0.237 nan 8.310 nan 0.000 0.666 37 G N 1.456 110.074 108.800 -0.303 0.000 2.176 37 G HA2 -0.315 3.647 3.960 0.005 0.000 0.252 37 G HA3 -0.315 3.647 3.960 0.005 0.000 0.252 37 G C 0.259 174.966 174.900 -0.322 0.000 1.024 37 G CA 0.030 44.865 45.100 -0.442 0.000 0.755 37 G HN 1.051 nan 8.290 nan 0.000 0.507 38 Y N -3.000 117.252 120.300 -0.080 0.000 4.032 38 Y HA -0.245 4.308 4.550 0.006 0.000 0.230 38 Y C 0.854 176.775 175.900 0.035 0.000 1.202 38 Y CA 0.500 58.569 58.100 -0.051 0.000 1.878 38 Y CB -1.813 36.652 38.460 0.009 0.000 1.586 38 Y HN 0.620 nan 8.280 nan 0.000 0.673 39 N N 0.925 119.682 118.700 0.096 0.000 2.417 39 N HA 0.254 4.997 4.740 0.005 0.000 0.274 39 N C 0.795 176.341 175.510 0.059 0.000 0.987 39 N CA 0.125 53.229 53.050 0.090 0.000 0.912 39 N CB 1.416 39.929 38.487 0.044 0.000 1.177 39 N HN 0.183 nan 8.380 nan 0.000 0.490 40 T N 1.167 115.776 114.554 0.092 0.000 2.995 40 T HA -0.125 4.228 4.350 0.005 0.000 0.269 40 T C 1.251 175.989 174.700 0.063 0.000 1.091 40 T CA 0.975 63.114 62.100 0.064 0.000 1.128 40 T CB -0.124 68.806 68.868 0.104 0.000 0.891 40 T HN 0.693 nan 8.240 nan 0.000 0.492 41 R N 1.263 121.800 120.500 0.061 0.000 2.359 41 R HA 0.647 4.990 4.340 0.005 0.000 0.231 41 R C 0.785 177.127 176.300 0.070 0.000 0.913 41 R CA 0.008 56.149 56.100 0.069 0.000 1.075 41 R CB -0.261 30.071 30.300 0.052 0.000 1.087 41 R HN 0.294 nan 8.270 nan 0.000 0.515 42 A N 1.494 124.349 122.820 0.058 0.000 2.520 42 A HA 0.331 4.654 4.320 0.005 0.000 0.245 42 A C 0.102 177.715 177.584 0.049 0.000 1.072 42 A CA 0.441 52.505 52.037 0.045 0.000 0.761 42 A CB 0.048 19.068 19.000 0.033 0.000 1.004 42 A HN 0.535 nan 8.150 nan 0.000 0.499 43 T N -0.017 114.547 114.554 0.016 0.000 2.909 43 T HA 0.636 4.989 4.350 0.005 0.000 0.299 43 T C -0.879 173.797 174.700 -0.040 0.000 1.073 43 T CA -0.883 61.182 62.100 -0.059 0.000 0.999 43 T CB 1.590 70.402 68.868 -0.095 0.000 1.098 43 T HN 0.668 nan 8.240 nan 0.000 0.477 44 N N 0.659 119.317 118.700 -0.069 0.000 2.519 44 N HA 0.352 5.095 4.740 0.005 0.000 0.291 44 N C -1.845 173.672 175.510 0.010 0.000 1.107 44 N CA -0.693 52.356 53.050 -0.001 0.000 0.904 44 N CB 1.360 39.858 38.487 0.019 0.000 1.500 44 N HN 0.816 nan 8.380 nan 0.000 0.510 45 Y N 3.053 123.308 120.300 -0.074 0.000 2.304 45 Y HA 0.437 4.989 4.550 0.004 0.000 0.328 45 Y C -0.486 175.398 175.900 -0.027 0.000 1.123 45 Y CA -0.432 57.630 58.100 -0.063 0.000 1.218 45 Y CB 0.785 39.217 38.460 -0.046 0.000 1.207 45 Y HN 0.468 nan 8.280 nan 0.000 0.495 46 N N 5.820 124.126 118.700 -0.656 0.000 2.699 46 N HA 0.204 4.947 4.740 0.005 0.000 0.232 46 N C 0.432 175.455 175.510 -0.811 0.000 1.027 46 N CA 0.296 53.042 53.050 -0.505 0.000 0.920 46 N CB 1.651 39.974 38.487 -0.274 0.000 1.148 46 N HN 0.905 nan 8.380 nan 0.000 0.509 47 A N 2.089 124.539 122.820 -0.617 0.000 1.948 47 A HA -0.136 4.187 4.320 0.005 0.000 0.220 47 A C 2.107 179.575 177.584 -0.193 0.000 1.177 47 A CA 2.101 53.933 52.037 -0.342 0.000 0.636 47 A CB -0.746 18.248 19.000 -0.010 0.000 0.815 47 A HN 0.597 nan 8.150 nan 0.000 0.449 48 G N 0.212 108.916 108.800 -0.161 0.000 2.440 48 G HA2 -0.248 3.715 3.960 0.005 0.000 0.218 48 G HA3 -0.248 3.715 3.960 0.005 0.000 0.218 48 G C 1.100 175.946 174.900 -0.090 0.000 1.154 48 G CA 1.504 46.549 45.100 -0.092 0.000 0.767 48 G HN 0.727 nan 8.290 nan 0.000 0.552 49 D N -1.578 118.741 120.400 -0.135 0.000 2.503 49 D HA 0.048 4.691 4.640 0.005 0.000 0.218 49 D C 0.985 177.219 176.300 -0.110 0.000 1.183 49 D CA -0.417 53.523 54.000 -0.100 0.000 0.827 49 D CB -0.187 40.566 40.800 -0.078 0.000 1.034 49 D HN 0.293 nan 8.370 nan 0.000 0.510 50 R N 0.014 120.406 120.500 -0.180 0.000 3.776 50 R HA -0.140 4.203 4.340 0.005 0.000 0.312 50 R C -0.081 176.218 176.300 -0.002 0.000 1.181 50 R CA 0.988 57.049 56.100 -0.064 0.000 0.836 50 R CB -2.865 27.478 30.300 0.072 0.000 1.324 50 R HN 0.489 nan 8.270 nan 0.000 0.501 51 S N -0.981 114.637 115.700 -0.137 0.000 2.718 51 S HA 0.753 5.226 4.470 0.005 0.000 0.300 51 S C 0.055 174.640 174.600 -0.024 0.000 1.117 51 S CA -0.560 57.617 58.200 -0.039 0.000 1.002 51 S CB 2.845 65.994 63.200 -0.085 0.000 1.092 51 S HN 0.103 nan 8.310 nan 0.000 0.542 52 T N 1.608 116.192 114.554 0.051 0.000 2.893 52 T HA 0.482 4.835 4.350 0.005 0.000 0.293 52 T C -1.729 172.886 174.700 -0.141 0.000 1.027 52 T CA -0.746 61.309 62.100 -0.075 0.000 0.988 52 T CB 1.376 70.128 68.868 -0.193 0.000 1.043 52 T HN 0.636 nan 8.240 nan 0.000 0.461 53 D N 1.873 122.177 120.400 -0.161 0.000 2.232 53 D HA 0.353 4.996 4.640 0.005 0.000 0.242 53 D C -0.886 175.332 176.300 -0.136 0.000 1.093 53 D CA -0.001 54.002 54.000 0.004 0.000 0.845 53 D CB 1.078 41.935 40.800 0.095 0.000 1.124 53 D HN 0.432 nan 8.370 nan 0.000 0.467 54 Y N 0.456 120.862 120.300 0.177 0.000 2.364 54 Y HA 0.493 5.046 4.550 0.006 0.000 0.340 54 Y C 1.175 177.154 175.900 0.131 0.000 0.975 54 Y CA -0.298 57.886 58.100 0.140 0.000 1.089 54 Y CB 2.106 40.644 38.460 0.130 0.000 1.192 54 Y HN 0.656 nan 8.280 nan 0.000 0.454 55 G N 2.019 110.962 108.800 0.239 0.000 2.681 55 G HA2 -0.297 3.666 3.960 0.005 0.000 0.220 55 G HA3 -0.297 3.666 3.960 0.005 0.000 0.220 55 G C 0.628 175.547 174.900 0.032 0.000 1.353 55 G CA -0.071 45.105 45.100 0.127 0.000 0.872 55 G HN 0.828 nan 8.290 nan 0.000 0.557 56 I N -0.475 120.026 120.570 -0.114 0.000 2.335 56 I HA -0.009 4.164 4.170 0.005 0.000 0.251 56 I C 2.111 178.005 176.117 -0.371 0.000 1.129 56 I CA 1.845 62.962 61.300 -0.305 0.000 1.402 56 I CB -0.150 37.544 38.000 -0.510 0.000 1.069 56 I HN 0.415 nan 8.210 nan 0.000 0.424 57 F N -0.059 119.910 119.950 0.033 0.000 2.695 57 F HA 0.172 4.702 4.527 0.005 0.000 0.303 57 F C 0.578 176.477 175.800 0.164 0.000 1.091 57 F CA -0.467 57.525 58.000 -0.014 0.000 1.300 57 F CB 0.304 39.295 39.000 -0.016 0.000 1.071 57 F HN -0.044 nan 8.300 nan 0.000 0.578 58 Q N 1.439 121.431 119.800 0.320 0.000 2.454 58 Q HA -0.194 4.149 4.340 0.005 0.000 0.341 58 Q C -0.407 175.891 176.000 0.498 0.000 1.437 58 Q CA 0.643 56.653 55.803 0.344 0.000 0.935 58 Q CB -1.800 27.111 28.738 0.289 0.000 1.164 58 Q HN 0.512 nan 8.270 nan 0.000 0.373 59 I N 1.220 122.082 120.570 0.487 0.000 2.416 59 I HA 0.085 4.258 4.170 0.005 0.000 0.288 59 I C 1.278 177.682 176.117 0.478 0.000 1.051 59 I CA -0.106 61.483 61.300 0.481 0.000 1.375 59 I CB 0.628 38.874 38.000 0.409 0.000 1.407 59 I HN 0.173 nan 8.210 nan 0.000 0.516 60 N N 4.050 123.055 118.700 0.508 0.000 2.520 60 N HA -0.017 4.725 4.740 0.005 0.000 0.273 60 N C 1.043 176.756 175.510 0.338 0.000 1.155 60 N CA -0.013 53.277 53.050 0.400 0.000 0.967 60 N CB 1.220 39.915 38.487 0.347 0.000 1.092 60 N HN 0.705 nan 8.380 nan 0.000 0.457 61 S N 3.292 119.139 115.700 0.245 0.000 2.555 61 S HA -0.082 4.391 4.470 0.005 0.000 0.230 61 S C 1.672 176.223 174.600 -0.081 0.000 0.978 61 S CA 0.365 58.661 58.200 0.160 0.000 0.934 61 S CB 0.031 63.395 63.200 0.274 0.000 0.766 61 S HN 0.690 nan 8.310 nan 0.000 0.533 62 R N -0.022 120.298 120.500 -0.300 0.000 2.093 62 R HA 0.031 4.374 4.340 0.005 0.000 0.224 62 R C 1.092 176.888 176.300 -0.839 0.000 1.101 62 R CA 1.418 57.125 56.100 -0.656 0.000 0.979 62 R CB -0.076 29.606 30.300 -1.030 0.000 0.877 62 R HN 0.646 nan 8.270 nan 0.000 0.441 63 Y N -3.594 116.454 120.300 -0.419 0.000 2.589 63 Y HA 0.179 4.732 4.550 0.005 0.000 0.271 63 Y C 1.264 176.664 175.900 -0.833 0.000 1.107 63 Y CA -0.602 57.010 58.100 -0.814 0.000 1.273 63 Y CB -0.014 37.591 38.460 -1.424 0.000 1.266 63 Y HN 0.006 nan 8.280 nan 0.000 0.504 64 W N 0.295 121.670 121.300 0.124 0.000 2.630 64 W HA 0.260 4.922 4.660 0.004 0.000 0.275 64 W C 0.540 177.076 176.519 0.028 0.000 1.192 64 W CA 0.063 57.456 57.345 0.081 0.000 1.410 64 W CB 0.022 29.553 29.460 0.119 0.000 1.075 64 W HN -0.008 nan 8.180 nan 0.000 0.581 65 c N -0.176 118.543 118.600 0.199 0.000 2.889 65 c HA 0.650 5.223 4.570 0.005 0.000 0.307 65 c C -0.499 173.593 174.090 0.003 0.000 1.251 65 c CA -1.372 55.005 56.329 0.081 0.000 1.593 65 c CB 0.914 43.461 42.510 0.063 0.000 2.104 65 c HN 0.194 nan 8.230 nan 0.000 0.476 66 N N 1.127 119.806 118.700 -0.035 0.000 2.422 66 N HA 0.421 5.164 4.740 0.005 0.000 0.266 66 N C 0.120 175.597 175.510 -0.056 0.000 1.007 66 N CA -0.037 52.988 53.050 -0.043 0.000 0.941 66 N CB 0.948 39.410 38.487 -0.041 0.000 1.115 66 N HN 0.868 nan 8.380 nan 0.000 0.492 67 D N 2.106 122.494 120.400 -0.020 0.000 2.469 67 D HA 0.200 4.843 4.640 0.005 0.000 0.213 67 D C 1.179 177.492 176.300 0.021 0.000 1.135 67 D CA 0.261 54.258 54.000 -0.005 0.000 0.834 67 D CB -0.318 40.530 40.800 0.080 0.000 1.009 67 D HN 0.667 nan 8.370 nan 0.000 0.507 68 G N 2.048 110.853 108.800 0.008 0.000 2.353 68 G HA2 -0.430 3.533 3.960 0.005 0.000 0.258 68 G HA3 -0.430 3.533 3.960 0.005 0.000 0.258 68 G C 0.952 175.863 174.900 0.017 0.000 1.013 68 G CA 0.842 45.946 45.100 0.008 0.000 0.622 68 G HN 0.622 nan 8.290 nan 0.000 0.535 69 K N -0.053 120.370 120.400 0.037 0.000 2.414 69 K HA 0.422 4.745 4.320 0.005 0.000 0.204 69 K C -0.061 176.571 176.600 0.054 0.000 1.026 69 K CA 0.285 56.598 56.287 0.042 0.000 1.108 69 K CB 0.534 33.063 32.500 0.048 0.000 0.855 69 K HN 0.183 nan 8.250 nan 0.000 0.517 70 T N 3.822 118.398 114.554 0.038 0.000 2.743 70 T HA 0.300 4.653 4.350 0.005 0.000 0.292 70 T C -2.612 172.074 174.700 -0.022 0.000 0.972 70 T CA -1.611 60.499 62.100 0.017 0.000 0.967 70 T CB 1.445 70.314 68.868 0.003 0.000 0.926 70 T HN 0.033 nan 8.240 nan 0.000 0.459 71 P HA 0.236 nan 4.420 nan 0.000 0.265 71 P C 0.969 178.232 177.300 -0.062 0.000 1.193 71 P CA 0.381 63.462 63.100 -0.033 0.000 0.765 71 P CB 0.305 31.992 31.700 -0.022 0.000 0.823 72 G N 1.990 110.757 108.800 -0.055 0.000 2.341 72 G HA2 -0.124 3.839 3.960 0.005 0.000 0.292 72 G HA3 -0.124 3.839 3.960 0.005 0.000 0.292 72 G C 0.423 175.259 174.900 -0.107 0.000 1.021 72 G CA 0.099 45.158 45.100 -0.067 0.000 0.905 72 G HN 0.831 nan 8.290 nan 0.000 0.508 73 A N -1.061 121.691 122.820 -0.113 0.000 2.316 73 A HA 0.860 5.183 4.320 0.005 0.000 0.284 73 A C 0.667 178.169 177.584 -0.137 0.000 1.115 73 A CA 0.185 52.127 52.037 -0.159 0.000 0.812 73 A CB 1.250 20.171 19.000 -0.132 0.000 1.064 73 A HN 1.785 nan 8.150 nan 0.000 0.489 74 V N -0.287 119.520 119.914 -0.178 0.000 3.019 74 V HA 0.711 4.833 4.120 0.005 0.000 0.317 74 V C -0.231 175.756 176.094 -0.177 0.000 1.094 74 V CA -0.999 61.207 62.300 -0.157 0.000 1.000 74 V CB 2.019 33.754 31.823 -0.147 0.000 1.060 74 V HN 0.804 nan 8.190 nan 0.000 0.443 75 N N 0.665 119.250 118.700 -0.192 0.000 2.791 75 N HA 0.513 5.256 4.740 0.005 0.000 0.265 75 N C 0.614 175.934 175.510 -0.316 0.000 1.580 75 N CA 0.199 53.130 53.050 -0.198 0.000 0.809 75 N CB 1.089 39.460 38.487 -0.194 0.000 1.178 75 N HN 0.961 nan 8.380 nan 0.000 0.499 76 A N 0.382 123.112 122.820 -0.149 0.000 1.933 76 A HA -0.116 4.207 4.320 0.005 0.000 0.218 76 A C 1.899 179.560 177.584 0.129 0.000 1.175 76 A CA 1.247 53.274 52.037 -0.016 0.000 0.628 76 A CB -0.507 18.559 19.000 0.109 0.000 0.814 76 A HN 0.652 nan 8.150 nan 0.000 0.444 77 c N -1.854 116.867 118.600 0.202 0.000 2.562 77 c HA 0.205 4.778 4.570 0.005 0.000 0.266 77 c C 0.657 174.880 174.090 0.221 0.000 1.382 77 c CA 0.117 56.589 56.329 0.238 0.000 1.742 77 c CB -2.035 40.615 42.510 0.233 0.000 1.812 77 c HN 0.784 nan 8.230 nan 0.000 0.559 78 H N -0.815 118.312 119.070 0.095 0.000 2.677 78 H HA -0.141 4.418 4.556 0.005 0.000 0.321 78 H C -0.419 174.936 175.328 0.046 0.000 1.171 78 H CA 0.607 56.689 56.048 0.057 0.000 1.139 78 H CB -1.635 28.155 29.762 0.048 0.000 1.515 78 H HN 0.479 nan 8.280 nan 0.000 0.423 79 L N -0.385 120.887 121.223 0.082 0.000 2.393 79 L HA 0.456 4.799 4.340 0.005 0.000 0.260 79 L C 0.304 177.179 176.870 0.009 0.000 1.002 79 L CA -0.954 53.920 54.840 0.056 0.000 0.818 79 L CB 2.183 44.280 42.059 0.064 0.000 1.369 79 L HN 0.238 nan 8.230 nan 0.000 0.412 80 S N -0.204 115.489 115.700 -0.012 0.000 2.565 80 S HA 0.083 4.556 4.470 0.005 0.000 0.276 80 S C 1.068 175.600 174.600 -0.113 0.000 1.326 80 S CA -0.663 57.503 58.200 -0.055 0.000 1.045 80 S CB 1.053 64.226 63.200 -0.046 0.000 0.918 80 S HN 0.726 nan 8.310 nan 0.000 0.505 81 c N 3.476 121.937 118.600 -0.232 0.000 2.419 81 c HA -0.018 4.555 4.570 0.005 0.000 0.283 81 c C 3.016 176.849 174.090 -0.429 0.000 1.373 81 c CA 0.986 57.023 56.329 -0.486 0.000 1.781 81 c CB -1.910 39.939 42.510 -1.101 0.000 1.886 81 c HN 1.003 nan 8.230 nan 0.000 0.520 82 S N 1.077 116.629 115.700 -0.246 0.000 2.383 82 S HA -0.168 4.304 4.470 0.005 0.000 0.229 82 S C 2.082 176.647 174.600 -0.058 0.000 1.030 82 S CA 1.582 59.712 58.200 -0.117 0.000 1.002 82 S CB -0.280 62.882 63.200 -0.063 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 1.125 123.915 122.820 -0.049 0.000 2.024 83 A HA 0.034 4.357 4.320 0.005 0.000 0.220 83 A C 1.903 179.495 177.584 0.013 0.000 1.164 83 A CA 1.301 53.333 52.037 -0.009 0.000 0.643 83 A CB -0.648 18.354 19.000 0.003 0.000 0.806 83 A HN 0.619 nan 8.150 nan 0.000 0.451 84 L N -0.905 120.324 121.223 0.010 0.000 2.627 84 L HA 0.140 4.483 4.340 0.005 0.000 0.233 84 L C 1.045 177.968 176.870 0.088 0.000 1.144 84 L CA 0.056 54.936 54.840 0.066 0.000 0.892 84 L CB -0.165 41.966 42.059 0.120 0.000 1.039 84 L HN 0.327 nan 8.230 nan 0.000 0.442 85 L N -1.087 120.175 121.223 0.065 0.000 2.808 85 L HA 0.203 4.546 4.340 0.005 0.000 0.246 85 L C 0.629 177.532 176.870 0.054 0.000 1.153 85 L CA -0.142 54.748 54.840 0.082 0.000 0.956 85 L CB 0.230 42.349 42.059 0.099 0.000 1.270 85 L HN 0.286 nan 8.230 nan 0.000 0.528 86 Q N 0.171 119.997 119.800 0.042 0.000 2.368 86 Q HA 0.016 4.359 4.340 0.005 0.000 0.237 86 Q C 0.161 176.187 176.000 0.044 0.000 0.987 86 Q CA -0.387 55.436 55.803 0.034 0.000 0.896 86 Q CB 1.219 29.973 28.738 0.027 0.000 1.241 86 Q HN 0.006 nan 8.270 nan 0.000 0.485 87 D N 0.250 120.669 120.400 0.031 0.000 2.183 87 D HA -0.101 4.542 4.640 0.005 0.000 0.203 87 D C 0.162 176.506 176.300 0.074 0.000 0.969 87 D CA 0.911 54.929 54.000 0.030 0.000 0.842 87 D CB 0.071 40.858 40.800 -0.023 0.000 0.957 87 D HN 0.377 nan 8.370 nan 0.000 0.484 88 N N 1.349 120.081 118.700 0.054 0.000 2.411 88 N HA 0.017 4.760 4.740 0.005 0.000 0.259 88 N C 0.984 176.530 175.510 0.061 0.000 1.103 88 N CA -0.108 52.981 53.050 0.064 0.000 0.954 88 N CB 0.805 39.312 38.487 0.032 0.000 1.085 88 N HN 0.126 nan 8.380 nan 0.000 0.485 89 I N 1.599 122.211 120.570 0.069 0.000 3.680 89 I HA 0.133 4.305 4.170 0.005 0.000 0.306 89 I C 1.563 177.673 176.117 -0.011 0.000 1.260 89 I CA -0.157 61.145 61.300 0.005 0.000 1.201 89 I CB -0.069 37.879 38.000 -0.088 0.000 1.009 89 I HN 0.330 nan 8.210 nan 0.000 0.467 90 A N 2.009 124.827 122.820 -0.003 0.000 1.892 90 A HA -0.231 4.092 4.320 0.005 0.000 0.218 90 A C 1.970 179.546 177.584 -0.014 0.000 1.188 90 A CA 2.294 54.320 52.037 -0.019 0.000 0.631 90 A CB -0.601 18.392 19.000 -0.012 0.000 0.822 90 A HN 0.523 nan 8.150 nan 0.000 0.447 91 D N -0.182 120.222 120.400 0.007 0.000 2.117 91 D HA -0.019 4.624 4.640 0.005 0.000 0.198 91 D C 2.283 178.607 176.300 0.041 0.000 0.982 91 D CA 1.413 55.426 54.000 0.021 0.000 0.828 91 D CB -0.439 40.378 40.800 0.029 0.000 0.967 91 D HN 0.431 nan 8.370 nan 0.000 0.464 92 A N 0.822 123.677 122.820 0.058 0.000 1.908 92 A HA -0.142 4.181 4.320 0.005 0.000 0.218 92 A C 2.546 180.233 177.584 0.170 0.000 1.181 92 A CA 1.173 53.287 52.037 0.129 0.000 0.627 92 A CB -0.728 18.320 19.000 0.080 0.000 0.818 92 A HN 0.143 nan 8.150 nan 0.000 0.445 93 V N -0.357 119.601 119.914 0.074 0.000 2.358 93 V HA -0.193 3.930 4.120 0.005 0.000 0.246 93 V C 3.034 179.014 176.094 -0.190 0.000 1.047 93 V CA 1.762 64.019 62.300 -0.072 0.000 1.035 93 V CB -1.039 30.698 31.823 -0.143 0.000 0.658 93 V HN 0.619 nan 8.190 nan 0.000 0.452 94 A N -1.264 121.490 122.820 -0.111 0.000 1.902 94 A HA -0.290 4.033 4.320 0.005 0.000 0.217 94 A C 2.401 179.941 177.584 -0.073 0.000 1.181 94 A CA 2.130 54.103 52.037 -0.107 0.000 0.623 94 A CB -1.134 17.841 19.000 -0.042 0.000 0.818 94 A HN 0.598 nan 8.150 nan 0.000 0.443 95 c N -0.928 117.664 118.600 -0.014 0.000 2.466 95 c HA 0.204 4.777 4.570 0.005 0.000 0.278 95 c C 3.173 177.223 174.090 -0.066 0.000 1.288 95 c CA 0.969 57.309 56.329 0.018 0.000 1.722 95 c CB -1.261 41.306 42.510 0.095 0.000 2.017 95 c HN 0.670 nan 8.230 nan 0.000 0.488 96 A N 0.179 122.953 122.820 -0.077 0.000 1.972 96 A HA -0.172 4.151 4.320 0.005 0.000 0.219 96 A C 2.209 179.740 177.584 -0.087 0.000 1.169 96 A CA 1.705 53.683 52.037 -0.098 0.000 0.635 96 A CB -0.552 18.149 19.000 -0.499 0.000 0.810 96 A HN 0.754 nan 8.150 nan 0.000 0.446 97 K N -0.936 119.321 120.400 -0.239 0.000 2.097 97 K HA -0.162 4.161 4.320 0.005 0.000 0.206 97 K C 2.327 178.958 176.600 0.053 0.000 1.049 97 K CA 1.450 57.600 56.287 -0.228 0.000 0.933 97 K CB -0.118 32.018 32.500 -0.606 0.000 0.717 97 K HN 0.344 nan 8.250 nan 0.000 0.442 98 R N 1.325 121.816 120.500 -0.016 0.000 2.073 98 R HA -0.096 4.247 4.340 0.005 0.000 0.234 98 R C 1.899 178.145 176.300 -0.090 0.000 1.134 98 R CA 1.383 57.502 56.100 0.032 0.000 0.952 98 R CB -0.821 29.529 30.300 0.084 0.000 0.850 98 R HN -0.052 nan 8.270 nan 0.000 0.433 99 V N 0.833 120.503 119.914 -0.407 0.000 2.282 99 V HA -0.262 3.860 4.120 0.005 0.000 0.249 99 V C 2.263 178.174 176.094 -0.305 0.000 1.057 99 V CA 2.018 63.821 62.300 -0.828 0.000 1.032 99 V CB -0.784 30.400 31.823 -1.064 0.000 0.645 99 V HN 0.471 nan 8.190 nan 0.000 0.447 100 V N -1.621 118.266 119.914 -0.045 0.000 3.444 100 V HA -0.006 4.117 4.120 0.005 0.000 0.271 100 V C 2.131 178.254 176.094 0.048 0.000 1.188 100 V CA 1.441 63.763 62.300 0.037 0.000 1.168 100 V CB -1.063 30.860 31.823 0.168 0.000 0.810 100 V HN 0.402 nan 8.190 nan 0.000 0.500 101 R N 0.135 120.681 120.500 0.076 0.000 2.276 101 R HA 0.074 4.417 4.340 0.005 0.000 0.203 101 R C 0.183 176.507 176.300 0.040 0.000 1.017 101 R CA 0.287 56.428 56.100 0.068 0.000 1.010 101 R CB 0.015 30.382 30.300 0.111 0.000 0.900 101 R HN 0.550 nan 8.270 nan 0.000 0.469 102 D N -0.094 120.329 120.400 0.038 0.000 2.313 102 D HA 0.054 4.697 4.640 0.005 0.000 0.247 102 D C -1.326 174.968 176.300 -0.010 0.000 1.094 102 D CA -1.972 52.050 54.000 0.036 0.000 0.925 102 D CB 1.013 41.857 40.800 0.072 0.000 1.188 102 D HN -0.112 nan 8.370 nan 0.000 0.430 103 P HA -0.253 nan 4.420 nan 0.000 0.218 103 P C 0.984 178.256 177.300 -0.047 0.000 1.154 103 P CA 1.485 64.567 63.100 -0.030 0.000 0.872 103 P CB 0.336 32.022 31.700 -0.024 0.000 0.790 104 Q N -0.845 118.923 119.800 -0.054 0.000 2.226 104 Q HA -0.000 4.343 4.340 0.005 0.000 0.204 104 Q C 1.532 177.465 176.000 -0.111 0.000 0.975 104 Q CA 0.949 56.711 55.803 -0.070 0.000 0.866 104 Q CB -0.489 28.205 28.738 -0.073 0.000 0.915 104 Q HN 0.320 nan 8.270 nan 0.000 0.440 105 G N 1.140 109.869 108.800 -0.118 0.000 2.574 105 G HA2 -0.379 3.584 3.960 0.005 0.000 0.286 105 G HA3 -0.379 3.584 3.960 0.005 0.000 0.286 105 G C 0.506 175.276 174.900 -0.218 0.000 1.212 105 G CA 0.178 45.181 45.100 -0.162 0.000 0.979 105 G HN 0.360 nan 8.290 nan 0.000 0.557 106 I N 1.641 121.969 120.570 -0.402 0.000 2.567 106 I HA 0.010 4.182 4.170 0.005 0.000 0.257 106 I C 2.615 178.503 176.117 -0.382 0.000 1.184 106 I CA 1.879 62.833 61.300 -0.576 0.000 1.451 106 I CB -0.240 36.972 38.000 -1.314 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.441 107 R N 0.212 120.542 120.500 -0.284 0.000 2.328 107 R HA -0.007 4.336 4.340 0.005 0.000 0.207 107 R C 2.209 178.544 176.300 0.058 0.000 1.056 107 R CA 0.782 56.898 56.100 0.027 0.000 1.016 107 R CB -0.413 29.916 30.300 0.049 0.000 0.872 107 R HN 0.454 nan 8.270 nan 0.000 0.471 108 A N 0.410 123.192 122.820 -0.063 0.000 2.070 108 A HA -0.128 4.195 4.320 0.005 0.000 0.220 108 A C 0.290 177.776 177.584 -0.163 0.000 1.159 108 A CA 0.634 52.550 52.037 -0.202 0.000 0.656 108 A CB -0.127 18.586 19.000 -0.479 0.000 0.800 108 A HN 0.288 nan 8.150 nan 0.000 0.453 109 W N 0.018 121.346 121.300 0.047 0.000 2.291 109 W HA 0.386 5.049 4.660 0.005 0.000 0.312 109 W C 0.563 177.175 176.519 0.155 0.000 1.061 109 W CA -0.811 56.602 57.345 0.113 0.000 1.296 109 W CB 1.256 30.792 29.460 0.127 0.000 1.223 109 W HN -0.032 nan 8.180 nan 0.000 0.421 110 V N 3.615 123.704 119.914 0.293 0.000 2.469 110 V HA -0.320 3.803 4.120 0.005 0.000 0.251 110 V C 2.275 178.480 176.094 0.184 0.000 1.064 110 V CA 2.425 64.847 62.300 0.202 0.000 1.066 110 V CB -1.014 30.882 31.823 0.123 0.000 0.667 110 V HN 0.711 nan 8.190 nan 0.000 0.461 111 A N -0.831 122.125 122.820 0.228 0.000 1.972 111 A HA -0.274 4.049 4.320 0.005 0.000 0.219 111 A C 1.918 179.558 177.584 0.093 0.000 1.169 111 A CA 1.802 53.921 52.037 0.137 0.000 0.635 111 A CB -0.812 18.306 19.000 0.197 0.000 0.810 111 A HN 0.748 nan 8.150 nan 0.000 0.446 112 W N 0.770 122.109 121.300 0.065 0.000 2.355 112 W HA -0.189 4.474 4.660 0.005 0.000 0.309 112 W C 2.227 178.728 176.519 -0.030 0.000 1.206 112 W CA 2.015 59.363 57.345 0.006 0.000 1.284 112 W CB -0.154 29.323 29.460 0.029 0.000 1.145 112 W HN 0.256 nan 8.180 nan 0.000 0.502 113 R N 0.256 120.770 120.500 0.024 0.000 2.081 113 R HA -0.169 4.174 4.340 0.005 0.000 0.235 113 R C 1.972 178.115 176.300 -0.262 0.000 1.131 113 R CA 1.921 57.924 56.100 -0.160 0.000 0.960 113 R CB -0.777 29.559 30.300 0.061 0.000 0.856 113 R HN 0.183 nan 8.270 nan 0.000 0.436 114 N N 0.283 118.864 118.700 -0.198 0.000 2.135 114 N HA -0.104 4.639 4.740 0.005 0.000 0.186 114 N C 1.271 176.567 175.510 -0.357 0.000 1.027 114 N CA 1.277 54.187 53.050 -0.233 0.000 0.849 114 N CB 0.002 38.377 38.487 -0.186 0.000 1.002 114 N HN 0.283 nan 8.380 nan 0.000 0.425 115 R N -0.988 119.226 120.500 -0.477 0.000 2.437 115 R HA 0.366 4.709 4.340 0.005 0.000 0.257 115 R C 0.895 176.914 176.300 -0.468 0.000 0.927 115 R CA 0.119 55.844 56.100 -0.626 0.000 1.078 115 R CB -0.225 29.292 30.300 -1.306 0.000 1.161 115 R HN 0.211 nan 8.270 nan 0.000 0.529 116 c N 0.379 118.645 118.600 -0.557 0.000 2.426 116 c HA 0.158 4.731 4.570 0.005 0.000 0.436 116 c C 1.222 174.897 174.090 -0.692 0.000 1.380 116 c CA -0.240 55.761 56.329 -0.547 0.000 2.446 116 c CB 0.004 42.113 42.510 -0.669 0.000 2.794 116 c HN 0.464 nan 8.230 nan 0.000 0.559 117 Q N 2.135 121.229 119.800 -1.176 0.000 2.283 117 Q HA -0.018 4.325 4.340 0.005 0.000 0.301 117 Q C 0.077 175.841 176.000 -0.394 0.000 1.063 117 Q CA 1.012 56.251 55.803 -0.941 0.000 0.952 117 Q CB -0.162 27.987 28.738 -0.983 0.000 1.166 117 Q HN 0.680 nan 8.270 nan 0.000 0.381 118 N N 1.555 120.128 118.700 -0.212 0.000 2.753 118 N HA -0.243 4.500 4.740 0.005 0.000 0.251 118 N C -0.955 174.500 175.510 -0.091 0.000 1.097 118 N CA 0.721 53.706 53.050 -0.107 0.000 0.786 118 N CB -0.440 37.989 38.487 -0.097 0.000 1.137 118 N HN 0.582 nan 8.380 nan 0.000 0.566 119 R N 0.223 120.663 120.500 -0.099 0.000 2.902 119 R HA 0.304 4.647 4.340 0.005 0.000 0.258 119 R C -0.799 175.507 176.300 0.011 0.000 1.071 119 R CA -0.864 55.207 56.100 -0.048 0.000 1.024 119 R CB 0.766 31.032 30.300 -0.058 0.000 1.184 119 R HN -0.076 nan 8.270 nan 0.000 0.492 120 D N 1.841 122.257 120.400 0.027 0.000 2.359 120 D HA 0.055 4.697 4.640 0.005 0.000 0.250 120 D C 0.844 177.201 176.300 0.094 0.000 1.264 120 D CA -0.014 54.012 54.000 0.043 0.000 0.911 120 D CB 1.024 41.833 40.800 0.015 0.000 1.056 120 D HN 0.383 nan 8.370 nan 0.000 0.499 121 V N 1.652 121.661 119.914 0.159 0.000 3.647 121 V HA 0.182 4.305 4.120 0.005 0.000 0.279 121 V C 1.944 178.204 176.094 0.277 0.000 1.314 121 V CA 0.032 62.532 62.300 0.334 0.000 1.125 121 V CB -0.269 31.767 31.823 0.355 0.000 0.907 121 V HN 0.266 nan 8.190 nan 0.000 0.434 122 R N 1.809 122.384 120.500 0.126 0.000 2.105 122 R HA -0.218 4.125 4.340 0.005 0.000 0.239 122 R C 2.472 178.798 176.300 0.043 0.000 1.135 122 R CA 2.215 58.367 56.100 0.087 0.000 0.967 122 R CB -0.438 29.890 30.300 0.047 0.000 0.861 122 R HN 0.881 nan 8.270 nan 0.000 0.442 123 Q N -0.358 119.405 119.800 -0.062 0.000 2.217 123 Q HA -0.233 4.110 4.340 0.005 0.000 0.209 123 Q C 1.117 177.014 176.000 -0.171 0.000 0.988 123 Q CA 1.835 57.538 55.803 -0.168 0.000 0.878 123 Q CB -0.529 28.028 28.738 -0.302 0.000 0.909 123 Q HN 0.446 nan 8.270 nan 0.000 0.424 124 Y N 0.868 121.220 120.300 0.087 0.000 2.509 124 Y HA -0.026 4.526 4.550 0.004 0.000 0.293 124 Y C 2.117 178.055 175.900 0.063 0.000 1.133 124 Y CA 0.984 59.143 58.100 0.099 0.000 1.283 124 Y CB 0.352 38.897 38.460 0.143 0.000 1.001 124 Y HN 0.260 nan 8.280 nan 0.000 0.555 125 V N -3.930 116.083 119.914 0.165 0.000 3.477 125 V HA 0.238 4.361 4.120 0.005 0.000 0.297 125 V C 0.301 176.430 176.094 0.058 0.000 1.433 125 V CA -0.409 61.953 62.300 0.103 0.000 1.052 125 V CB -0.076 31.813 31.823 0.110 0.000 0.895 125 V HN -0.092 nan 8.190 nan 0.000 0.438 126 Q N 1.991 121.816 119.800 0.041 0.000 2.300 126 Q HA 0.387 4.730 4.340 0.005 0.000 0.280 126 Q C 1.445 177.455 176.000 0.016 0.000 1.033 126 Q CA 1.408 57.224 55.803 0.022 0.000 0.903 126 Q CB 0.542 29.284 28.738 0.005 0.000 1.195 126 Q HN 1.044 nan 8.270 nan 0.000 0.386 127 G N 1.914 110.723 108.800 0.015 0.000 2.162 127 G HA2 -0.321 3.642 3.960 0.005 0.000 0.260 127 G HA3 -0.321 3.642 3.960 0.005 0.000 0.260 127 G C 0.733 175.640 174.900 0.011 0.000 0.976 127 G CA 0.272 45.379 45.100 0.011 0.000 0.655 127 G HN 0.668 nan 8.290 nan 0.000 0.533 128 c N 0.320 118.929 118.600 0.015 0.000 2.696 128 c HA 0.543 5.116 4.570 0.005 0.000 0.264 128 c C 2.306 176.403 174.090 0.011 0.000 1.288 128 c CA 0.583 56.919 56.329 0.011 0.000 1.717 128 c CB -0.898 41.618 42.510 0.011 0.000 1.893 128 c HN 2.066 nan 8.230 nan 0.000 0.577 129 G N 1.273 110.081 108.800 0.014 0.000 2.160 129 G HA2 -0.159 3.804 3.960 0.005 0.000 0.244 129 G HA3 -0.159 3.804 3.960 0.005 0.000 0.244 129 G C 0.032 174.942 174.900 0.016 0.000 1.022 129 G CA 0.593 45.701 45.100 0.013 0.000 0.741 129 G HN 0.904 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556