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 1bb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcLKRVV 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 2 V N 4.993 124.875 119.914 -0.054 0.000 2.311 2 V HA 0.399 4.518 4.120 -0.002 0.000 0.275 2 V C -0.273 175.834 176.094 0.023 0.000 1.022 2 V CA -0.601 61.729 62.300 0.050 0.000 0.830 2 V CB 0.215 32.067 31.823 0.048 0.000 1.012 2 V HN 0.561 nan 8.190 nan 0.000 0.452 3 F N 2.555 122.515 119.950 0.016 0.000 2.506 3 F HA 0.258 4.784 4.527 -0.002 0.000 0.351 3 F C 0.947 176.717 175.800 -0.051 0.000 1.136 3 F CA 0.135 58.105 58.000 -0.050 0.000 1.298 3 F CB 0.617 39.534 39.000 -0.139 0.000 1.145 3 F HN 0.447 nan 8.300 nan 0.000 0.593 4 E N 1.615 121.879 120.200 0.108 0.000 2.301 4 E HA 0.198 4.547 4.350 -0.002 0.000 0.275 4 E C 1.137 177.710 176.600 -0.045 0.000 1.030 4 E CA -0.267 56.163 56.400 0.050 0.000 0.852 4 E CB 0.996 30.712 29.700 0.026 0.000 1.060 4 E HN 0.509 nan 8.360 nan 0.000 0.401 5 R N 2.438 122.897 120.500 -0.068 0.000 2.143 5 R HA -0.276 4.063 4.340 -0.002 0.000 0.239 5 R C 1.555 177.774 176.300 -0.135 0.000 1.126 5 R CA 2.595 58.586 56.100 -0.181 0.000 0.927 5 R CB -0.705 29.617 30.300 0.037 0.000 0.860 5 R HN 0.724 nan 8.270 nan 0.000 0.433 6 c N 0.467 119.044 118.600 -0.038 0.000 2.432 6 c HA -0.027 4.542 4.570 -0.002 0.000 0.280 6 c C 2.526 176.611 174.090 -0.009 0.000 1.353 6 c CA 0.715 57.035 56.329 -0.016 0.000 1.766 6 c CB -0.911 41.602 42.510 0.005 0.000 1.924 6 c HN 0.657 nan 8.230 nan 0.000 0.509 7 E N 0.616 120.824 120.200 0.012 0.000 2.106 7 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 7 E C 2.056 178.711 176.600 0.092 0.000 0.984 7 E CA 0.981 57.427 56.400 0.077 0.000 0.806 7 E CB -0.131 29.643 29.700 0.123 0.000 0.750 7 E HN 0.527 nan 8.360 nan 0.000 0.458 8 L N 0.888 122.098 121.223 -0.022 0.000 2.072 8 L HA 0.013 4.352 4.340 -0.002 0.000 0.205 8 L C 2.298 179.053 176.870 -0.192 0.000 1.079 8 L CA 2.024 56.693 54.840 -0.285 0.000 0.752 8 L CB -0.744 40.980 42.059 -0.557 0.000 0.906 8 L HN 0.146 nan 8.230 nan 0.000 0.436 9 A N -0.085 122.664 122.820 -0.118 0.000 1.892 9 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 9 A C 2.428 179.999 177.584 -0.022 0.000 1.188 9 A CA 2.071 54.083 52.037 -0.041 0.000 0.631 9 A CB -0.611 18.388 19.000 -0.002 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.447 10 R N -1.198 119.294 120.500 -0.013 0.000 2.092 10 R HA -0.075 4.263 4.340 -0.002 0.000 0.231 10 R C 2.243 178.538 176.300 -0.008 0.000 1.119 10 R CA 1.694 57.795 56.100 0.000 0.000 0.970 10 R CB -0.682 29.626 30.300 0.013 0.000 0.864 10 R HN 0.551 nan 8.270 nan 0.000 0.440 11 T N 1.630 116.172 114.554 -0.021 0.000 2.737 11 T HA -0.044 4.305 4.350 -0.002 0.000 0.265 11 T C 1.911 176.570 174.700 -0.067 0.000 1.038 11 T CA 0.902 62.984 62.100 -0.030 0.000 1.144 11 T CB -0.090 68.755 68.868 -0.037 0.000 0.866 11 T HN 0.118 nan 8.240 nan 0.000 0.434 12 L N 0.693 121.859 121.223 -0.094 0.000 2.083 12 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 12 L C 2.681 179.511 176.870 -0.068 0.000 1.083 12 L CA 1.343 56.126 54.840 -0.095 0.000 0.752 12 L CB -0.434 41.585 42.059 -0.068 0.000 0.899 12 L HN 0.235 nan 8.230 nan 0.000 0.433 13 K N 0.726 121.110 120.400 -0.026 0.000 2.057 13 K HA -0.233 4.086 4.320 -0.002 0.000 0.206 13 K C 2.333 178.923 176.600 -0.017 0.000 1.050 13 K CA 1.377 57.662 56.287 -0.004 0.000 0.935 13 K CB -0.080 32.429 32.500 0.015 0.000 0.715 13 K HN 0.123 nan 8.250 nan 0.000 0.439 14 R N 0.715 121.203 120.500 -0.020 0.000 2.152 14 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 14 R C 1.504 177.782 176.300 -0.036 0.000 1.117 14 R CA 1.222 57.311 56.100 -0.019 0.000 0.981 14 R CB -0.169 30.124 30.300 -0.011 0.000 0.870 14 R HN 0.265 nan 8.270 nan 0.000 0.451 15 L N 0.493 121.679 121.223 -0.062 0.000 2.612 15 L HA 0.242 4.580 4.340 -0.002 0.000 0.230 15 L C 0.730 177.527 176.870 -0.122 0.000 1.140 15 L CA 0.404 55.188 54.840 -0.093 0.000 0.896 15 L CB 0.345 42.332 42.059 -0.119 0.000 1.065 15 L HN 0.595 nan 8.230 nan 0.000 0.447 16 G N -0.085 108.666 108.800 -0.082 0.000 2.198 16 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.257 16 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.257 16 G C 0.698 175.547 174.900 -0.084 0.000 1.042 16 G CA 0.160 45.224 45.100 -0.060 0.000 0.791 16 G HN 0.141 nan 8.290 nan 0.000 0.502 17 M N -0.037 119.490 119.600 -0.123 0.000 2.501 17 M HA 0.167 4.645 4.480 -0.002 0.000 0.261 17 M C 0.904 177.279 176.300 0.125 0.000 1.129 17 M CA 0.046 55.238 55.300 -0.181 0.000 1.126 17 M CB -0.479 31.856 32.600 -0.442 0.000 1.359 17 M HN 0.281 nan 8.290 nan 0.000 0.471 18 D N 1.145 121.624 120.400 0.131 0.000 2.349 18 D HA 0.317 4.956 4.640 -0.002 0.000 0.266 18 D C 1.231 177.643 176.300 0.187 0.000 1.293 18 D CA 1.402 55.513 54.000 0.186 0.000 0.926 18 D CB 0.119 40.987 40.800 0.114 0.000 1.090 18 D HN 0.574 nan 8.370 nan 0.000 0.502 19 G N 3.633 112.574 108.800 0.235 0.000 2.175 19 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.244 19 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.244 19 G C 0.282 175.296 174.900 0.190 0.000 0.982 19 G CA 0.138 45.338 45.100 0.166 0.000 0.641 19 G HN 0.602 nan 8.290 nan 0.000 0.527 20 Y N 2.891 123.294 120.300 0.172 0.000 2.729 20 Y HA 0.330 4.879 4.550 -0.002 0.000 0.331 20 Y C 1.545 177.542 175.900 0.160 0.000 1.208 20 Y CA 0.677 58.849 58.100 0.119 0.000 1.521 20 Y CB 0.266 38.744 38.460 0.030 0.000 1.233 20 Y HN 0.370 nan 8.280 nan 0.000 0.539 21 R N 3.973 124.161 120.500 -0.520 0.000 3.641 21 R HA -0.220 4.118 4.340 -0.002 0.000 0.286 21 R C 1.061 177.281 176.300 -0.133 0.000 1.153 21 R CA 1.009 56.875 56.100 -0.390 0.000 0.775 21 R CB -2.185 27.833 30.300 -0.470 0.000 1.215 21 R HN 1.476 nan 8.270 nan 0.000 0.474 22 G N -0.728 108.035 108.800 -0.061 0.000 2.179 22 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 22 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 22 G C 0.209 175.101 174.900 -0.013 0.000 0.977 22 G CA 0.274 45.359 45.100 -0.025 0.000 0.641 22 G HN 0.292 nan 8.290 nan 0.000 0.533 23 I N 2.484 123.062 120.570 0.014 0.000 2.342 23 I HA 0.395 4.563 4.170 -0.002 0.000 0.291 23 I C 1.333 177.440 176.117 -0.017 0.000 1.010 23 I CA -0.483 60.749 61.300 -0.114 0.000 1.308 23 I CB 0.832 38.569 38.000 -0.438 0.000 1.400 23 I HN 0.406 nan 8.210 nan 0.000 0.488 24 S N 6.191 121.849 115.700 -0.070 0.000 2.584 24 S HA 0.188 4.656 4.470 -0.002 0.000 0.270 24 S C 1.295 175.933 174.600 0.064 0.000 1.346 24 S CA -0.564 57.653 58.200 0.027 0.000 1.018 24 S CB 1.283 64.498 63.200 0.024 0.000 0.899 24 S HN 0.649 nan 8.310 nan 0.000 0.542 25 L N 1.350 122.680 121.223 0.178 0.000 2.042 25 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 25 L C 2.823 179.806 176.870 0.189 0.000 1.076 25 L CA 2.065 57.056 54.840 0.253 0.000 0.749 25 L CB -1.240 40.921 42.059 0.169 0.000 0.893 25 L HN 1.006 nan 8.230 nan 0.000 0.432 26 A N -0.371 122.527 122.820 0.130 0.000 2.024 26 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 26 A C 1.930 179.555 177.584 0.069 0.000 1.164 26 A CA 1.796 53.919 52.037 0.143 0.000 0.643 26 A CB -0.561 18.537 19.000 0.163 0.000 0.806 26 A HN 0.551 nan 8.150 nan 0.000 0.451 27 N N -1.253 117.438 118.700 -0.014 0.000 2.216 27 N HA -0.129 4.610 4.740 -0.002 0.000 0.183 27 N C 1.573 177.013 175.510 -0.117 0.000 1.017 27 N CA 1.162 54.183 53.050 -0.047 0.000 0.861 27 N CB -0.298 38.089 38.487 -0.167 0.000 0.986 27 N HN 0.788 nan 8.380 nan 0.000 0.428 28 W N 0.987 122.293 121.300 0.009 0.000 2.388 28 W HA 0.053 4.712 4.660 -0.001 0.000 0.294 28 W C 2.339 178.873 176.519 0.026 0.000 1.212 28 W CA -0.029 57.282 57.345 -0.055 0.000 1.271 28 W CB -0.089 29.323 29.460 -0.080 0.000 1.126 28 W HN -0.019 nan 8.180 nan 0.000 0.535 29 M N -0.702 119.037 119.600 0.232 0.000 2.117 29 M HA -0.195 4.284 4.480 -0.002 0.000 0.262 29 M C 2.193 178.494 176.300 0.002 0.000 1.065 29 M CA 1.211 56.615 55.300 0.173 0.000 1.114 29 M CB -1.866 30.849 32.600 0.191 0.000 1.361 29 M HN 0.185 nan 8.290 nan 0.000 0.408 30 c N 0.582 118.988 118.600 -0.323 0.000 2.425 30 c HA -0.145 4.424 4.570 -0.002 0.000 0.277 30 c C 2.829 176.920 174.090 0.003 0.000 1.280 30 c CA 0.793 56.740 56.329 -0.636 0.000 1.744 30 c CB -1.241 40.933 42.510 -0.559 0.000 1.989 30 c HN 0.534 nan 8.230 nan 0.000 0.491 31 L N 2.008 123.330 121.223 0.166 0.000 2.017 31 L HA 0.060 4.399 4.340 -0.002 0.000 0.208 31 L C 2.642 179.597 176.870 0.141 0.000 1.073 31 L CA 2.654 57.613 54.840 0.197 0.000 0.745 31 L CB -0.950 41.107 42.059 -0.004 0.000 0.894 31 L HN 0.321 nan 8.230 nan 0.000 0.432 32 A N -0.443 122.492 122.820 0.192 0.000 1.902 32 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 32 A C 2.337 179.929 177.584 0.012 0.000 1.181 32 A CA 2.021 54.144 52.037 0.144 0.000 0.623 32 A CB -0.678 18.438 19.000 0.195 0.000 0.818 32 A HN 0.479 nan 8.150 nan 0.000 0.443 33 K N -0.816 119.536 120.400 -0.080 0.000 2.009 33 K HA -0.182 4.136 4.320 -0.002 0.000 0.210 33 K C 1.540 177.863 176.600 -0.461 0.000 1.049 33 K CA 1.979 57.924 56.287 -0.570 0.000 0.929 33 K CB -0.604 31.628 32.500 -0.447 0.000 0.714 33 K HN 0.634 nan 8.250 nan 0.000 0.440 34 W N 0.813 122.062 121.300 -0.086 0.000 2.584 34 W HA 0.056 4.716 4.660 -0.001 0.000 0.264 34 W C 1.986 178.506 176.519 0.001 0.000 1.264 34 W CA 0.226 57.553 57.345 -0.029 0.000 1.306 34 W CB 0.285 29.748 29.460 0.005 0.000 1.110 34 W HN 0.114 nan 8.180 nan 0.000 0.606 35 E N -0.589 119.715 120.200 0.175 0.000 2.122 35 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 35 E C 1.912 178.561 176.600 0.081 0.000 0.977 35 E CA 1.615 58.106 56.400 0.152 0.000 0.820 35 E CB -0.149 29.621 29.700 0.116 0.000 0.770 35 E HN 0.306 nan 8.360 nan 0.000 0.462 36 S N -2.819 112.879 115.700 -0.003 0.000 2.733 36 S HA 0.299 4.768 4.470 -0.002 0.000 0.270 36 S C 1.336 175.884 174.600 -0.088 0.000 1.062 36 S CA 0.504 58.691 58.200 -0.022 0.000 1.256 36 S CB 0.882 64.076 63.200 -0.010 0.000 1.187 36 S HN 0.206 nan 8.310 nan 0.000 0.666 37 G N 1.198 109.859 108.800 -0.231 0.000 2.153 37 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.252 37 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.252 37 G C 0.331 175.077 174.900 -0.256 0.000 0.994 37 G CA 0.190 45.074 45.100 -0.360 0.000 0.698 37 G HN 0.964 nan 8.290 nan 0.000 0.521 38 Y N -2.552 117.721 120.300 -0.045 0.000 4.644 38 Y HA -0.170 4.379 4.550 -0.002 0.000 0.241 38 Y C 0.756 176.684 175.900 0.047 0.000 1.077 38 Y CA 0.249 58.338 58.100 -0.019 0.000 2.080 38 Y CB -2.207 36.279 38.460 0.044 0.000 1.613 38 Y HN 0.591 nan 8.280 nan 0.000 0.686 39 N N 1.031 119.805 118.700 0.124 0.000 2.437 39 N HA 0.252 4.990 4.740 -0.002 0.000 0.259 39 N C 1.124 176.679 175.510 0.075 0.000 0.983 39 N CA 0.622 53.732 53.050 0.100 0.000 0.937 39 N CB 1.264 39.782 38.487 0.051 0.000 1.122 39 N HN 0.288 nan 8.380 nan 0.000 0.499 40 T N 1.002 115.618 114.554 0.103 0.000 3.007 40 T HA 0.003 4.351 4.350 -0.002 0.000 0.270 40 T C 1.180 175.926 174.700 0.078 0.000 1.107 40 T CA 0.964 63.112 62.100 0.081 0.000 1.118 40 T CB 0.039 68.977 68.868 0.117 0.000 0.889 40 T HN 0.464 nan 8.240 nan 0.000 0.506 41 R N 0.947 121.489 120.500 0.070 0.000 2.359 41 R HA 0.534 4.873 4.340 -0.002 0.000 0.231 41 R C 0.835 177.179 176.300 0.073 0.000 0.913 41 R CA -0.078 56.067 56.100 0.075 0.000 1.075 41 R CB 0.161 30.494 30.300 0.056 0.000 1.087 41 R HN 0.439 nan 8.270 nan 0.000 0.515 42 A N 1.525 124.383 122.820 0.064 0.000 2.445 42 A HA 0.270 4.588 4.320 -0.002 0.000 0.242 42 A C 0.459 178.072 177.584 0.050 0.000 1.075 42 A CA 0.339 52.407 52.037 0.052 0.000 0.777 42 A CB 0.280 19.308 19.000 0.046 0.000 1.013 42 A HN 0.281 nan 8.150 nan 0.000 0.493 43 T N -0.353 114.210 114.554 0.015 0.000 2.894 43 T HA 0.611 4.959 4.350 -0.002 0.000 0.309 43 T C -1.064 173.615 174.700 -0.035 0.000 1.208 43 T CA -0.886 61.176 62.100 -0.063 0.000 1.016 43 T CB 1.572 70.383 68.868 -0.095 0.000 1.192 43 T HN 0.763 nan 8.240 nan 0.000 0.491 44 N N 1.016 119.677 118.700 -0.065 0.000 2.503 44 N HA 0.238 4.977 4.740 -0.002 0.000 0.287 44 N C -1.970 173.555 175.510 0.025 0.000 1.096 44 N CA -0.446 52.610 53.050 0.010 0.000 0.936 44 N CB 2.103 40.612 38.487 0.038 0.000 1.570 44 N HN 0.752 nan 8.380 nan 0.000 0.504 45 Y N 3.533 123.797 120.300 -0.060 0.000 2.316 45 Y HA 0.370 4.919 4.550 -0.002 0.000 0.331 45 Y C -0.611 175.279 175.900 -0.017 0.000 1.083 45 Y CA -0.314 57.757 58.100 -0.048 0.000 1.206 45 Y CB 0.648 39.087 38.460 -0.034 0.000 1.195 45 Y HN 0.399 nan 8.280 nan 0.000 0.497 46 N N 5.823 124.127 118.700 -0.660 0.000 2.546 46 N HA 0.265 5.003 4.740 -0.002 0.000 0.238 46 N C 0.405 175.414 175.510 -0.834 0.000 0.984 46 N CA 0.267 52.998 53.050 -0.533 0.000 0.935 46 N CB 1.769 40.099 38.487 -0.262 0.000 1.122 46 N HN 0.887 nan 8.380 nan 0.000 0.510 47 A N 2.422 124.834 122.820 -0.680 0.000 1.940 47 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 47 A C 2.063 179.516 177.584 -0.219 0.000 1.176 47 A CA 2.014 53.807 52.037 -0.407 0.000 0.631 47 A CB -0.803 18.144 19.000 -0.089 0.000 0.814 47 A HN 0.634 nan 8.150 nan 0.000 0.446 48 G N 0.918 109.610 108.800 -0.179 0.000 2.672 48 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.218 48 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.218 48 G C 0.986 175.828 174.900 -0.096 0.000 1.238 48 G CA 1.451 46.489 45.100 -0.104 0.000 0.791 48 G HN 0.712 nan 8.290 nan 0.000 0.606 49 D N -1.226 119.103 120.400 -0.120 0.000 2.402 49 D HA 0.167 4.806 4.640 -0.002 0.000 0.216 49 D C 0.956 177.197 176.300 -0.098 0.000 1.128 49 D CA -0.582 53.360 54.000 -0.096 0.000 0.833 49 D CB -0.092 40.652 40.800 -0.093 0.000 0.971 49 D HN 0.270 nan 8.370 nan 0.000 0.503 50 R N -0.320 120.095 120.500 -0.141 0.000 3.525 50 R HA -0.164 4.175 4.340 -0.002 0.000 0.276 50 R C -0.232 176.079 176.300 0.018 0.000 1.116 50 R CA 0.980 57.055 56.100 -0.041 0.000 0.745 50 R CB -2.486 27.860 30.300 0.076 0.000 1.185 50 R HN 0.524 nan 8.270 nan 0.000 0.454 51 S N -2.335 113.310 115.700 -0.092 0.000 2.739 51 S HA 0.809 5.277 4.470 -0.002 0.000 0.306 51 S C 0.079 174.694 174.600 0.025 0.000 1.115 51 S CA -0.600 57.597 58.200 -0.004 0.000 0.985 51 S CB 2.707 65.873 63.200 -0.057 0.000 1.133 51 S HN 0.061 nan 8.310 nan 0.000 0.541 52 T N 1.402 116.011 114.554 0.091 0.000 2.912 52 T HA 0.494 4.843 4.350 -0.002 0.000 0.299 52 T C -1.808 172.833 174.700 -0.099 0.000 1.052 52 T CA -0.704 61.374 62.100 -0.036 0.000 0.996 52 T CB 1.443 70.216 68.868 -0.159 0.000 1.070 52 T HN 0.632 nan 8.240 nan 0.000 0.465 53 D N 1.711 122.020 120.400 -0.151 0.000 2.198 53 D HA 0.405 5.043 4.640 -0.002 0.000 0.245 53 D C -0.876 175.331 176.300 -0.154 0.000 1.079 53 D CA 0.014 54.021 54.000 0.013 0.000 0.854 53 D CB 1.094 41.960 40.800 0.110 0.000 1.148 53 D HN 0.412 nan 8.370 nan 0.000 0.456 54 Y N 0.272 120.682 120.300 0.184 0.000 2.446 54 Y HA 0.506 5.055 4.550 -0.002 0.000 0.345 54 Y C 1.174 177.161 175.900 0.145 0.000 0.984 54 Y CA -0.378 57.811 58.100 0.149 0.000 1.058 54 Y CB 2.146 40.687 38.460 0.134 0.000 1.220 54 Y HN 0.641 nan 8.280 nan 0.000 0.455 55 G N 1.810 110.764 108.800 0.257 0.000 2.741 55 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.222 55 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.222 55 G C 0.636 175.567 174.900 0.051 0.000 1.364 55 G CA -0.045 45.143 45.100 0.146 0.000 0.866 55 G HN 0.886 nan 8.290 nan 0.000 0.555 56 I N -0.900 119.612 120.570 -0.096 0.000 2.423 56 I HA -0.051 4.118 4.170 -0.002 0.000 0.254 56 I C 1.971 177.863 176.117 -0.374 0.000 1.151 56 I CA 1.942 63.065 61.300 -0.296 0.000 1.421 56 I CB -0.148 37.521 38.000 -0.552 0.000 1.079 56 I HN 0.390 nan 8.210 nan 0.000 0.431 57 F N 0.140 120.109 119.950 0.031 0.000 2.678 57 F HA 0.239 4.764 4.527 -0.002 0.000 0.305 57 F C 0.667 176.553 175.800 0.143 0.000 1.090 57 F CA -0.459 57.521 58.000 -0.033 0.000 1.272 57 F CB -0.103 38.839 39.000 -0.097 0.000 1.060 57 F HN -0.044 nan 8.300 nan 0.000 0.576 58 Q N 1.090 121.096 119.800 0.343 0.000 2.457 58 Q HA -0.193 4.145 4.340 -0.002 0.000 0.333 58 Q C -0.413 175.903 176.000 0.526 0.000 1.448 58 Q CA 0.543 56.577 55.803 0.385 0.000 0.891 58 Q CB -1.877 27.083 28.738 0.369 0.000 1.142 58 Q HN 0.454 nan 8.270 nan 0.000 0.375 59 I N 1.172 122.026 120.570 0.473 0.000 2.371 59 I HA 0.110 4.279 4.170 -0.002 0.000 0.290 59 I C 1.292 177.685 176.117 0.460 0.000 1.028 59 I CA -0.120 61.451 61.300 0.452 0.000 1.345 59 I CB 0.712 38.927 38.000 0.358 0.000 1.407 59 I HN 0.185 nan 8.210 nan 0.000 0.501 60 N N 3.706 122.696 118.700 0.484 0.000 2.518 60 N HA -0.023 4.716 4.740 -0.002 0.000 0.266 60 N C 1.000 176.732 175.510 0.371 0.000 1.196 60 N CA 0.026 53.319 53.050 0.404 0.000 0.947 60 N CB 1.104 39.801 38.487 0.351 0.000 1.098 60 N HN 0.718 nan 8.380 nan 0.000 0.450 61 S N 2.935 118.804 115.700 0.282 0.000 2.561 61 S HA -0.061 4.408 4.470 -0.002 0.000 0.225 61 S C 1.636 176.228 174.600 -0.014 0.000 0.977 61 S CA 0.159 58.477 58.200 0.198 0.000 0.926 61 S CB 0.117 63.508 63.200 0.318 0.000 0.769 61 S HN 0.725 nan 8.310 nan 0.000 0.533 62 R N 0.503 120.898 120.500 -0.174 0.000 2.080 62 R HA 0.089 4.428 4.340 -0.002 0.000 0.222 62 R C 1.161 177.054 176.300 -0.678 0.000 1.107 62 R CA 1.432 57.231 56.100 -0.501 0.000 0.980 62 R CB -0.362 29.445 30.300 -0.821 0.000 0.879 62 R HN 0.555 nan 8.270 nan 0.000 0.439 63 Y N -2.938 117.125 120.300 -0.396 0.000 2.483 63 Y HA 0.268 4.817 4.550 -0.002 0.000 0.258 63 Y C 1.148 176.521 175.900 -0.877 0.000 1.083 63 Y CA -0.523 57.109 58.100 -0.780 0.000 1.283 63 Y CB 0.023 37.730 38.460 -1.255 0.000 1.178 63 Y HN 0.014 nan 8.280 nan 0.000 0.515 64 W N -0.167 121.208 121.300 0.126 0.000 2.780 64 W HA 0.253 4.911 4.660 -0.003 0.000 0.272 64 W C 0.532 177.059 176.519 0.012 0.000 1.116 64 W CA 0.048 57.429 57.345 0.061 0.000 1.600 64 W CB -0.221 29.295 29.460 0.094 0.000 1.086 64 W HN -0.063 nan 8.180 nan 0.000 0.584 65 c N 0.270 119.005 118.600 0.224 0.000 2.667 65 c HA 0.664 5.233 4.570 -0.002 0.000 0.323 65 c C -0.337 173.767 174.090 0.024 0.000 1.214 65 c CA -1.279 55.108 56.329 0.097 0.000 1.721 65 c CB 0.856 43.407 42.510 0.069 0.000 2.275 65 c HN 0.243 nan 8.230 nan 0.000 0.491 66 N N 1.174 119.866 118.700 -0.013 0.000 2.422 66 N HA 0.366 5.105 4.740 -0.002 0.000 0.266 66 N C 0.107 175.584 175.510 -0.055 0.000 1.007 66 N CA -0.079 52.957 53.050 -0.024 0.000 0.941 66 N CB 0.905 39.385 38.487 -0.012 0.000 1.115 66 N HN 0.869 nan 8.380 nan 0.000 0.492 67 D N 2.310 122.691 120.400 -0.032 0.000 2.431 67 D HA 0.179 4.818 4.640 -0.002 0.000 0.213 67 D C 1.081 177.388 176.300 0.012 0.000 1.130 67 D CA 0.172 54.150 54.000 -0.037 0.000 0.834 67 D CB -0.462 40.355 40.800 0.028 0.000 0.985 67 D HN 0.684 nan 8.370 nan 0.000 0.504 68 G N 1.918 110.723 108.800 0.008 0.000 2.196 68 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.268 68 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.268 68 G C 0.748 175.661 174.900 0.022 0.000 0.975 68 G CA 0.946 46.053 45.100 0.011 0.000 0.648 68 G HN 0.623 nan 8.290 nan 0.000 0.538 69 K N -0.885 119.540 120.400 0.041 0.000 2.564 69 K HA 0.363 4.682 4.320 -0.002 0.000 0.201 69 K C -0.156 176.478 176.600 0.057 0.000 1.086 69 K CA -0.056 56.259 56.287 0.047 0.000 1.062 69 K CB 0.658 33.191 32.500 0.055 0.000 0.849 69 K HN 0.146 nan 8.250 nan 0.000 0.529 70 T N 4.366 118.945 114.554 0.042 0.000 2.758 70 T HA 0.322 4.671 4.350 -0.002 0.000 0.285 70 T C -2.603 172.086 174.700 -0.019 0.000 0.981 70 T CA -1.555 60.559 62.100 0.023 0.000 0.965 70 T CB 1.525 70.402 68.868 0.014 0.000 0.927 70 T HN 0.094 nan 8.240 nan 0.000 0.448 71 P HA 0.235 nan 4.420 nan 0.000 0.271 71 P C 0.879 178.132 177.300 -0.078 0.000 1.216 71 P CA 0.190 63.266 63.100 -0.040 0.000 0.771 71 P CB 0.471 32.154 31.700 -0.028 0.000 0.864 72 G N 1.921 110.678 108.800 -0.071 0.000 2.179 72 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.257 72 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.257 72 G C 0.471 175.290 174.900 -0.136 0.000 1.010 72 G CA 0.050 45.095 45.100 -0.093 0.000 0.736 72 G HN 0.908 nan 8.290 nan 0.000 0.513 73 A N -1.072 121.675 122.820 -0.121 0.000 2.531 73 A HA 0.585 4.904 4.320 -0.002 0.000 0.236 73 A C 1.450 178.958 177.584 -0.128 0.000 1.062 73 A CA 0.835 52.786 52.037 -0.143 0.000 0.760 73 A CB 0.728 19.676 19.000 -0.086 0.000 0.995 73 A HN 1.050 nan 8.150 nan 0.000 0.501 74 V N 1.558 121.374 119.914 -0.163 0.000 3.212 74 V HA 0.045 4.163 4.120 -0.002 0.000 0.244 74 V C 0.979 176.996 176.094 -0.128 0.000 1.151 74 V CA 0.820 63.039 62.300 -0.134 0.000 1.119 74 V CB -1.112 30.616 31.823 -0.158 0.000 0.838 74 V HN 1.055 nan 8.190 nan 0.000 0.470 75 N N 0.501 119.122 118.700 -0.133 0.000 2.727 75 N HA -0.239 4.499 4.740 -0.002 0.000 0.251 75 N C 0.781 176.145 175.510 -0.244 0.000 1.040 75 N CA 0.790 53.772 53.050 -0.114 0.000 0.712 75 N CB -0.931 37.517 38.487 -0.064 0.000 0.912 75 N HN 0.546 nan 8.380 nan 0.000 0.545 76 A N -0.811 121.898 122.820 -0.186 0.000 2.070 76 A HA -0.088 4.230 4.320 -0.002 0.000 0.220 76 A C 2.304 179.785 177.584 -0.172 0.000 1.159 76 A CA 1.453 53.386 52.037 -0.174 0.000 0.656 76 A CB -0.299 18.689 19.000 -0.021 0.000 0.800 76 A HN 0.672 nan 8.150 nan 0.000 0.453 77 c N -1.902 116.693 118.600 -0.008 0.000 2.696 77 c HA 0.242 4.810 4.570 -0.002 0.000 0.264 77 c C 0.632 174.749 174.090 0.044 0.000 1.288 77 c CA 0.114 56.481 56.329 0.063 0.000 1.717 77 c CB -1.775 40.832 42.510 0.162 0.000 1.893 77 c HN 0.821 nan 8.230 nan 0.000 0.577 78 H N -0.781 118.344 119.070 0.092 0.000 2.692 78 H HA -0.149 4.405 4.556 -0.002 0.000 0.316 78 H C -0.327 175.027 175.328 0.043 0.000 1.176 78 H CA 0.452 56.532 56.048 0.054 0.000 1.142 78 H CB -1.552 28.236 29.762 0.044 0.000 1.475 78 H HN 0.451 nan 8.280 nan 0.000 0.423 79 L N -0.086 121.196 121.223 0.099 0.000 2.393 79 L HA 0.457 4.796 4.340 -0.002 0.000 0.260 79 L C 0.134 177.019 176.870 0.024 0.000 1.002 79 L CA -0.929 53.950 54.840 0.064 0.000 0.818 79 L CB 2.220 44.317 42.059 0.063 0.000 1.369 79 L HN 0.243 nan 8.230 nan 0.000 0.412 80 S N 0.003 115.702 115.700 -0.001 0.000 2.545 80 S HA 0.093 4.562 4.470 -0.002 0.000 0.275 80 S C 1.080 175.619 174.600 -0.102 0.000 1.299 80 S CA -0.690 57.483 58.200 -0.045 0.000 1.048 80 S CB 1.099 64.277 63.200 -0.037 0.000 0.938 80 S HN 0.736 nan 8.310 nan 0.000 0.496 81 c N 3.609 122.080 118.600 -0.216 0.000 2.409 81 c HA -0.070 4.499 4.570 -0.002 0.000 0.284 81 c C 2.974 176.831 174.090 -0.387 0.000 1.354 81 c CA 1.165 57.227 56.329 -0.445 0.000 1.787 81 c CB -2.022 39.850 42.510 -1.065 0.000 1.900 81 c HN 1.027 nan 8.230 nan 0.000 0.520 82 S N 1.479 117.036 115.700 -0.237 0.000 2.447 82 S HA -0.043 4.426 4.470 -0.002 0.000 0.233 82 S C 1.821 176.396 174.600 -0.042 0.000 1.006 82 S CA 1.215 59.350 58.200 -0.109 0.000 0.957 82 S CB -0.384 62.781 63.200 -0.060 0.000 0.773 82 S HN 0.633 nan 8.310 nan 0.000 0.507 83 A N 1.258 124.055 122.820 -0.039 0.000 2.168 83 A HA 0.356 4.675 4.320 -0.002 0.000 0.215 83 A C 1.896 179.494 177.584 0.023 0.000 1.152 83 A CA 0.594 52.631 52.037 -0.000 0.000 0.716 83 A CB -0.552 18.452 19.000 0.006 0.000 0.794 83 A HN 0.594 nan 8.150 nan 0.000 0.465 84 L N -0.910 120.327 121.223 0.023 0.000 2.653 84 L HA 0.256 4.595 4.340 -0.002 0.000 0.231 84 L C 0.776 177.710 176.870 0.107 0.000 1.153 84 L CA 0.065 54.953 54.840 0.080 0.000 0.933 84 L CB 0.061 42.193 42.059 0.122 0.000 1.175 84 L HN 0.299 nan 8.230 nan 0.000 0.473 85 L N -0.989 120.285 121.223 0.084 0.000 3.069 85 L HA 0.216 4.554 4.340 -0.002 0.000 0.271 85 L C 0.356 177.268 176.870 0.069 0.000 1.201 85 L CA -0.159 54.741 54.840 0.101 0.000 1.015 85 L CB 0.371 42.503 42.059 0.122 0.000 1.371 85 L HN 0.213 nan 8.230 nan 0.000 0.574 86 Q N 0.152 119.986 119.800 0.058 0.000 2.260 86 Q HA 0.106 4.444 4.340 -0.002 0.000 0.238 86 Q C 0.229 176.264 176.000 0.060 0.000 0.948 86 Q CA -0.196 55.635 55.803 0.047 0.000 0.895 86 Q CB 1.333 30.094 28.738 0.037 0.000 1.218 86 Q HN 0.008 nan 8.270 nan 0.000 0.470 87 D N 0.527 120.949 120.400 0.037 0.000 2.178 87 D HA -0.121 4.518 4.640 -0.002 0.000 0.202 87 D C 0.342 176.693 176.300 0.084 0.000 0.974 87 D CA 1.012 55.027 54.000 0.024 0.000 0.841 87 D CB 0.003 40.780 40.800 -0.039 0.000 0.953 87 D HN 0.495 nan 8.370 nan 0.000 0.478 88 N N 0.548 119.290 118.700 0.070 0.000 2.401 88 N HA 0.109 4.848 4.740 -0.002 0.000 0.255 88 N C 0.936 176.501 175.510 0.093 0.000 1.110 88 N CA -0.213 52.889 53.050 0.086 0.000 0.949 88 N CB 0.487 39.002 38.487 0.046 0.000 1.110 88 N HN 0.042 nan 8.380 nan 0.000 0.490 89 I N 1.449 122.089 120.570 0.117 0.000 3.806 89 I HA 0.301 4.469 4.170 -0.002 0.000 0.321 89 I C 1.378 177.512 176.117 0.029 0.000 1.315 89 I CA -0.260 61.073 61.300 0.056 0.000 1.148 89 I CB 0.083 38.066 38.000 -0.028 0.000 1.028 89 I HN 0.398 nan 8.210 nan 0.000 0.415 90 A N 1.787 124.621 122.820 0.024 0.000 1.883 90 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 90 A C 1.920 179.500 177.584 -0.007 0.000 1.186 90 A CA 2.133 54.169 52.037 -0.002 0.000 0.624 90 A CB -0.543 18.457 19.000 0.000 0.000 0.822 90 A HN 0.487 nan 8.150 nan 0.000 0.444 91 D N -0.100 120.308 120.400 0.013 0.000 2.144 91 D HA -0.006 4.633 4.640 -0.002 0.000 0.200 91 D C 2.209 178.524 176.300 0.026 0.000 0.978 91 D CA 1.385 55.395 54.000 0.016 0.000 0.833 91 D CB -0.392 40.424 40.800 0.027 0.000 0.961 91 D HN 0.427 nan 8.370 nan 0.000 0.470 92 A N 0.541 123.395 122.820 0.057 0.000 1.898 92 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 92 A C 2.494 180.133 177.584 0.091 0.000 1.181 92 A CA 1.002 53.112 52.037 0.121 0.000 0.620 92 A CB -0.635 18.463 19.000 0.164 0.000 0.819 92 A HN 0.143 nan 8.150 nan 0.000 0.442 93 V N -0.272 119.658 119.914 0.028 0.000 2.427 93 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 93 V C 3.014 178.951 176.094 -0.261 0.000 1.051 93 V CA 1.730 63.938 62.300 -0.153 0.000 1.048 93 V CB -0.994 30.733 31.823 -0.159 0.000 0.666 93 V HN 0.606 nan 8.190 nan 0.000 0.456 94 A N -1.245 121.481 122.820 -0.157 0.000 1.933 94 A HA -0.278 4.040 4.320 -0.002 0.000 0.218 94 A C 2.390 179.888 177.584 -0.143 0.000 1.175 94 A CA 2.023 53.969 52.037 -0.151 0.000 0.628 94 A CB -1.083 17.874 19.000 -0.072 0.000 0.814 94 A HN 0.603 nan 8.150 nan 0.000 0.444 95 c N -1.133 117.407 118.600 -0.101 0.000 2.457 95 c HA 0.055 4.624 4.570 -0.002 0.000 0.278 95 c C 2.463 176.422 174.090 -0.219 0.000 1.309 95 c CA 0.999 57.276 56.329 -0.087 0.000 1.735 95 c CB -1.390 41.122 42.510 0.003 0.000 1.992 95 c HN 0.593 nan 8.230 nan 0.000 0.493 96 L N 1.609 122.658 121.223 -0.291 0.000 2.083 96 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 96 L C 2.481 179.086 176.870 -0.442 0.000 1.083 96 L CA 1.985 56.559 54.840 -0.443 0.000 0.752 96 L CB -0.776 40.798 42.059 -0.807 0.000 0.899 96 L HN 0.282 nan 8.230 nan 0.000 0.433 97 K N -0.932 119.181 120.400 -0.479 0.000 2.147 97 K HA -0.211 4.108 4.320 -0.002 0.000 0.205 97 K C 2.226 178.765 176.600 -0.101 0.000 1.049 97 K CA 1.391 57.416 56.287 -0.436 0.000 0.936 97 K CB -0.128 31.987 32.500 -0.642 0.000 0.722 97 K HN 0.186 nan 8.250 nan 0.000 0.446 98 R N 1.030 121.440 120.500 -0.151 0.000 2.075 98 R HA -0.039 4.299 4.340 -0.002 0.000 0.226 98 R C 1.826 177.982 176.300 -0.241 0.000 1.114 98 R CA 1.096 57.147 56.100 -0.082 0.000 0.972 98 R CB -0.587 29.705 30.300 -0.013 0.000 0.869 98 R HN -0.088 nan 8.270 nan 0.000 0.437 99 V N 1.030 120.598 119.914 -0.576 0.000 2.332 99 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 99 V C 2.216 178.069 176.094 -0.402 0.000 1.055 99 V CA 1.904 63.569 62.300 -1.058 0.000 1.038 99 V CB -0.526 30.663 31.823 -1.055 0.000 0.651 99 V HN 0.455 nan 8.190 nan 0.000 0.450 100 V N -1.922 117.918 119.914 -0.122 0.000 3.380 100 V HA 0.032 4.150 4.120 -0.002 0.000 0.268 100 V C 2.143 178.268 176.094 0.052 0.000 1.168 100 V CA 1.154 63.490 62.300 0.060 0.000 1.156 100 V CB -1.005 30.978 31.823 0.266 0.000 0.785 100 V HN 0.370 nan 8.190 nan 0.000 0.487 101 R N 0.401 120.924 120.500 0.038 0.000 2.316 101 R HA 0.031 4.370 4.340 -0.002 0.000 0.202 101 R C 0.237 176.560 176.300 0.039 0.000 1.029 101 R CA 0.392 56.519 56.100 0.045 0.000 1.018 101 R CB -0.102 30.239 30.300 0.069 0.000 0.888 101 R HN 0.565 nan 8.270 nan 0.000 0.471 102 D N -0.602 119.824 120.400 0.043 0.000 2.358 102 D HA 0.063 4.702 4.640 -0.002 0.000 0.244 102 D C -1.432 174.876 176.300 0.014 0.000 1.163 102 D CA -1.870 52.160 54.000 0.051 0.000 0.945 102 D CB 0.889 41.742 40.800 0.089 0.000 1.152 102 D HN -0.191 nan 8.370 nan 0.000 0.451 103 P HA -0.188 nan 4.420 nan 0.000 0.216 103 P C 1.139 178.432 177.300 -0.012 0.000 1.154 103 P CA 1.346 64.442 63.100 -0.007 0.000 0.865 103 P CB 0.286 31.980 31.700 -0.010 0.000 0.789 104 Q N -1.168 118.621 119.800 -0.018 0.000 2.172 104 Q HA 0.025 4.364 4.340 -0.002 0.000 0.200 104 Q C 1.309 177.294 176.000 -0.026 0.000 0.964 104 Q CA 1.021 56.811 55.803 -0.021 0.000 0.855 104 Q CB -0.464 28.252 28.738 -0.036 0.000 0.918 104 Q HN 0.209 nan 8.270 nan 0.000 0.444 105 G N 0.897 109.682 108.800 -0.025 0.000 2.566 105 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.280 105 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.280 105 G C 0.475 175.374 174.900 -0.002 0.000 1.225 105 G CA 0.096 45.188 45.100 -0.014 0.000 0.966 105 G HN 0.452 nan 8.290 nan 0.000 0.560 106 I N 1.172 121.671 120.570 -0.118 0.000 2.850 106 I HA -0.054 4.115 4.170 -0.002 0.000 0.266 106 I C 2.687 178.670 176.117 -0.224 0.000 1.257 106 I CA 1.595 62.732 61.300 -0.270 0.000 1.465 106 I CB -0.173 37.156 38.000 -1.118 0.000 1.091 106 I HN 0.491 nan 8.210 nan 0.000 0.467 107 R N 0.197 120.633 120.500 -0.106 0.000 2.280 107 R HA -0.024 4.314 4.340 -0.002 0.000 0.207 107 R C 2.251 178.633 176.300 0.137 0.000 1.043 107 R CA 0.814 56.994 56.100 0.134 0.000 1.006 107 R CB -0.196 30.180 30.300 0.126 0.000 0.885 107 R HN 0.428 nan 8.270 nan 0.000 0.467 108 A N 0.648 123.481 122.820 0.021 0.000 1.978 108 A HA -0.134 4.184 4.320 -0.002 0.000 0.220 108 A C 0.413 177.922 177.584 -0.125 0.000 1.170 108 A CA 0.618 52.563 52.037 -0.153 0.000 0.636 108 A CB -0.209 18.526 19.000 -0.443 0.000 0.810 108 A HN 0.292 nan 8.150 nan 0.000 0.448 109 W N 0.350 121.702 121.300 0.087 0.000 2.387 109 W HA 0.338 4.996 4.660 -0.003 0.000 0.310 109 W C 0.751 177.380 176.519 0.183 0.000 1.181 109 W CA -0.670 56.761 57.345 0.144 0.000 1.333 109 W CB 0.907 30.468 29.460 0.170 0.000 1.286 109 W HN 0.016 nan 8.180 nan 0.000 0.455 110 V N 3.909 123.996 119.914 0.287 0.000 2.407 110 V HA -0.329 3.789 4.120 -0.002 0.000 0.248 110 V C 2.291 178.487 176.094 0.171 0.000 1.055 110 V CA 2.515 64.928 62.300 0.189 0.000 1.049 110 V CB -1.044 30.847 31.823 0.113 0.000 0.662 110 V HN 0.723 nan 8.190 nan 0.000 0.455 111 A N -0.973 121.979 122.820 0.219 0.000 1.933 111 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 111 A C 1.952 179.575 177.584 0.065 0.000 1.175 111 A CA 1.852 53.960 52.037 0.117 0.000 0.628 111 A CB -0.845 18.282 19.000 0.211 0.000 0.814 111 A HN 0.742 nan 8.150 nan 0.000 0.444 112 W N 1.621 122.957 121.300 0.059 0.000 2.381 112 W HA -0.227 4.432 4.660 -0.003 0.000 0.301 112 W C 2.527 179.018 176.519 -0.047 0.000 1.205 112 W CA 2.181 59.524 57.345 -0.003 0.000 1.285 112 W CB -0.100 29.390 29.460 0.050 0.000 1.133 112 W HN 0.427 nan 8.180 nan 0.000 0.521 113 R N 0.149 120.724 120.500 0.125 0.000 2.115 113 R HA -0.114 4.225 4.340 -0.002 0.000 0.230 113 R C 1.475 177.630 176.300 -0.241 0.000 1.111 113 R CA 2.074 58.123 56.100 -0.086 0.000 0.976 113 R CB -1.295 29.078 30.300 0.122 0.000 0.870 113 R HN 0.307 nan 8.270 nan 0.000 0.445 114 N N -0.603 117.977 118.700 -0.199 0.000 2.333 114 N HA 0.041 4.779 4.740 -0.002 0.000 0.178 114 N C 1.332 176.613 175.510 -0.381 0.000 1.018 114 N CA 0.271 53.175 53.050 -0.244 0.000 0.882 114 N CB 0.279 38.654 38.487 -0.186 0.000 0.984 114 N HN 0.120 nan 8.380 nan 0.000 0.434 115 R N -0.661 119.526 120.500 -0.521 0.000 2.344 115 R HA 0.303 4.641 4.340 -0.002 0.000 0.209 115 R C 0.901 176.888 176.300 -0.523 0.000 0.886 115 R CA 0.302 55.980 56.100 -0.703 0.000 1.040 115 R CB -0.082 29.323 30.300 -1.491 0.000 1.114 115 R HN 0.296 nan 8.270 nan 0.000 0.547 116 c N -0.289 117.925 118.600 -0.643 0.000 2.374 116 c HA 0.213 4.781 4.570 -0.002 0.000 0.412 116 c C 1.242 174.854 174.090 -0.797 0.000 1.421 116 c CA -0.419 55.499 56.329 -0.685 0.000 2.484 116 c CB -0.101 41.848 42.510 -0.934 0.000 2.598 116 c HN 0.362 nan 8.230 nan 0.000 0.584 117 Q N 2.079 121.102 119.800 -1.296 0.000 2.304 117 Q HA -0.062 4.276 4.340 -0.002 0.000 0.315 117 Q C 0.069 175.811 176.000 -0.431 0.000 1.075 117 Q CA 0.859 56.076 55.803 -0.976 0.000 0.988 117 Q CB 0.186 28.371 28.738 -0.922 0.000 1.146 117 Q HN 0.565 nan 8.270 nan 0.000 0.383 118 N N 1.323 119.870 118.700 -0.256 0.000 2.900 118 N HA -0.201 4.538 4.740 -0.002 0.000 0.240 118 N C -1.099 174.341 175.510 -0.117 0.000 0.953 118 N CA 1.516 54.482 53.050 -0.140 0.000 0.950 118 N CB -0.677 37.737 38.487 -0.121 0.000 1.102 118 N HN 0.585 nan 8.380 nan 0.000 0.593 119 R N 0.293 120.709 120.500 -0.141 0.000 2.758 119 R HA 0.339 4.678 4.340 -0.002 0.000 0.265 119 R C -0.199 176.085 176.300 -0.027 0.000 1.016 119 R CA -0.834 55.217 56.100 -0.082 0.000 1.040 119 R CB 0.910 31.153 30.300 -0.095 0.000 1.152 119 R HN -0.037 nan 8.270 nan 0.000 0.503 120 D N 1.619 122.022 120.400 0.005 0.000 2.358 120 D HA 0.039 4.677 4.640 -0.002 0.000 0.258 120 D C 0.309 176.667 176.300 0.097 0.000 1.223 120 D CA 0.104 54.126 54.000 0.036 0.000 0.886 120 D CB 1.204 42.019 40.800 0.025 0.000 1.120 120 D HN 0.371 nan 8.370 nan 0.000 0.482 121 V N 1.874 121.870 119.914 0.138 0.000 3.176 121 V HA 0.298 4.417 4.120 -0.002 0.000 0.332 121 V C 1.718 177.978 176.094 0.276 0.000 1.414 121 V CA -0.390 62.093 62.300 0.305 0.000 1.133 121 V CB -0.093 31.893 31.823 0.273 0.000 1.088 121 V HN 0.274 nan 8.190 nan 0.000 0.473 122 R N 1.876 122.457 120.500 0.136 0.000 2.152 122 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 122 R C 2.401 178.744 176.300 0.072 0.000 1.117 122 R CA 2.053 58.212 56.100 0.098 0.000 0.981 122 R CB -0.381 29.951 30.300 0.054 0.000 0.870 122 R HN 0.883 nan 8.270 nan 0.000 0.451 123 Q N -0.438 119.364 119.800 0.003 0.000 2.135 123 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 123 Q C 1.031 176.957 176.000 -0.122 0.000 0.981 123 Q CA 1.678 57.415 55.803 -0.110 0.000 0.856 123 Q CB -0.533 28.058 28.738 -0.245 0.000 0.902 123 Q HN 0.429 nan 8.270 nan 0.000 0.425 124 Y N -0.084 120.267 120.300 0.085 0.000 2.569 124 Y HA -0.018 4.530 4.550 -0.003 0.000 0.293 124 Y C 1.804 177.752 175.900 0.080 0.000 1.144 124 Y CA 0.812 58.976 58.100 0.108 0.000 1.321 124 Y CB 0.425 38.972 38.460 0.145 0.000 0.982 124 Y HN 0.093 nan 8.280 nan 0.000 0.558 125 V N -0.918 119.098 119.914 0.169 0.000 3.382 125 V HA 0.132 4.251 4.120 -0.002 0.000 0.296 125 V C 0.057 176.191 176.094 0.066 0.000 1.529 125 V CA -0.027 62.342 62.300 0.115 0.000 1.048 125 V CB 0.170 32.066 31.823 0.122 0.000 0.878 125 V HN 0.003 nan 8.190 nan 0.000 0.442 126 Q N 0.635 120.464 119.800 0.048 0.000 2.274 126 Q HA 0.326 4.665 4.340 -0.002 0.000 0.280 126 Q C 1.317 177.330 176.000 0.021 0.000 1.047 126 Q CA 1.162 56.982 55.803 0.027 0.000 0.907 126 Q CB 0.344 29.089 28.738 0.011 0.000 1.171 126 Q HN 0.718 nan 8.270 nan 0.000 0.381 127 G N 1.983 110.795 108.800 0.020 0.000 2.159 127 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.256 127 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.256 127 G C 0.723 175.633 174.900 0.017 0.000 0.977 127 G CA 0.149 45.258 45.100 0.016 0.000 0.652 127 G HN 0.659 nan 8.290 nan 0.000 0.531 128 c N 0.590 119.204 118.600 0.022 0.000 2.696 128 c HA 0.543 5.111 4.570 -0.002 0.000 0.264 128 c C 2.281 176.383 174.090 0.020 0.000 1.288 128 c CA 0.562 56.903 56.329 0.021 0.000 1.717 128 c CB -0.856 41.669 42.510 0.025 0.000 1.893 128 c HN 2.073 nan 8.230 nan 0.000 0.577 129 G N 1.578 110.390 108.800 0.021 0.000 2.246 129 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.273 129 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.273 129 G C -0.007 174.906 174.900 0.022 0.000 1.055 129 G CA 0.636 45.748 45.100 0.019 0.000 0.851 129 G HN 0.890 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.930 119.914 0.028 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556