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 1ip1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESAYNT 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 0.000 176.578 176.600 -0.037 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 1 K CB 0.000 32.359 32.500 -0.235 0.000 1.064 2 V N 5.140 125.023 119.914 -0.052 0.000 2.313 2 V HA 0.421 4.543 4.120 0.004 0.000 0.278 2 V C -0.297 175.822 176.094 0.042 0.000 1.017 2 V CA -0.601 61.735 62.300 0.061 0.000 0.823 2 V CB 0.306 32.156 31.823 0.045 0.000 1.010 2 V HN 0.572 nan 8.190 nan 0.000 0.443 3 F N 2.295 122.259 119.950 0.023 0.000 2.450 3 F HA 0.274 4.803 4.527 0.003 0.000 0.339 3 F C 1.181 176.975 175.800 -0.011 0.000 1.146 3 F CA 0.079 58.057 58.000 -0.036 0.000 1.267 3 F CB 0.673 39.590 39.000 -0.139 0.000 1.178 3 F HN 0.444 nan 8.300 nan 0.000 0.585 4 E N 1.441 121.723 120.200 0.137 0.000 2.283 4 E HA 0.188 4.541 4.350 0.004 0.000 0.271 4 E C 0.882 177.465 176.600 -0.028 0.000 1.031 4 E CA -0.654 55.795 56.400 0.081 0.000 0.868 4 E CB 1.470 31.195 29.700 0.042 0.000 1.094 4 E HN 0.556 nan 8.360 nan 0.000 0.401 5 R N 1.463 121.939 120.500 -0.040 0.000 2.154 5 R HA -0.261 4.081 4.340 0.004 0.000 0.236 5 R C 1.836 178.053 176.300 -0.138 0.000 1.121 5 R CA 2.605 58.609 56.100 -0.159 0.000 0.915 5 R CB -0.583 29.749 30.300 0.053 0.000 0.856 5 R HN 0.676 nan 8.270 nan 0.000 0.431 6 c N 0.444 119.020 118.600 -0.041 0.000 2.435 6 c HA -0.036 4.537 4.570 0.004 0.000 0.279 6 c C 2.555 176.633 174.090 -0.019 0.000 1.321 6 c CA 0.774 57.090 56.329 -0.023 0.000 1.752 6 c CB -0.942 41.569 42.510 0.001 0.000 1.959 6 c HN 0.677 nan 8.230 nan 0.000 0.500 7 E N 0.720 120.922 120.200 0.004 0.000 2.058 7 E HA -0.257 4.096 4.350 0.004 0.000 0.194 7 E C 2.057 178.699 176.600 0.071 0.000 0.997 7 E CA 1.289 57.725 56.400 0.060 0.000 0.801 7 E CB -0.210 29.551 29.700 0.101 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.450 8 L N 0.915 122.129 121.223 -0.015 0.000 2.046 8 L HA -0.067 4.276 4.340 0.004 0.000 0.208 8 L C 2.306 179.034 176.870 -0.236 0.000 1.077 8 L CA 2.181 56.845 54.840 -0.293 0.000 0.747 8 L CB -0.805 40.882 42.059 -0.619 0.000 0.896 8 L HN 0.193 nan 8.230 nan 0.000 0.432 9 A N -0.298 122.429 122.820 -0.154 0.000 1.883 9 A HA -0.250 4.073 4.320 0.004 0.000 0.217 9 A C 2.450 180.006 177.584 -0.047 0.000 1.186 9 A CA 2.033 54.026 52.037 -0.073 0.000 0.624 9 A CB -0.583 18.406 19.000 -0.018 0.000 0.822 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 R N -1.212 119.269 120.500 -0.033 0.000 2.092 10 R HA -0.060 4.282 4.340 0.004 0.000 0.231 10 R C 2.253 178.537 176.300 -0.027 0.000 1.119 10 R CA 1.619 57.710 56.100 -0.016 0.000 0.970 10 R CB -0.618 29.683 30.300 0.001 0.000 0.864 10 R HN 0.549 nan 8.270 nan 0.000 0.440 11 T N 1.694 116.225 114.554 -0.039 0.000 2.746 11 T HA -0.094 4.259 4.350 0.004 0.000 0.267 11 T C 1.885 176.524 174.700 -0.102 0.000 1.039 11 T CA 1.035 63.108 62.100 -0.046 0.000 1.142 11 T CB -0.118 68.729 68.868 -0.035 0.000 0.866 11 T HN 0.127 nan 8.240 nan 0.000 0.444 12 L N 0.511 121.645 121.223 -0.148 0.000 2.056 12 L HA -0.068 4.274 4.340 0.004 0.000 0.207 12 L C 2.713 179.512 176.870 -0.118 0.000 1.078 12 L CA 1.315 56.054 54.840 -0.168 0.000 0.749 12 L CB -0.443 41.513 42.059 -0.172 0.000 0.901 12 L HN 0.205 nan 8.230 nan 0.000 0.433 13 K N 0.377 120.741 120.400 -0.060 0.000 2.032 13 K HA -0.195 4.127 4.320 0.004 0.000 0.209 13 K C 2.287 178.869 176.600 -0.029 0.000 1.048 13 K CA 1.404 57.677 56.287 -0.024 0.000 0.927 13 K CB -0.001 32.500 32.500 0.001 0.000 0.712 13 K HN 0.158 nan 8.250 nan 0.000 0.441 14 R N 0.234 120.715 120.500 -0.032 0.000 2.127 14 R HA -0.089 4.254 4.340 0.004 0.000 0.238 14 R C 1.967 178.243 176.300 -0.040 0.000 1.134 14 R CA 1.096 57.181 56.100 -0.025 0.000 0.975 14 R CB -0.190 30.100 30.300 -0.017 0.000 0.865 14 R HN 0.256 nan 8.270 nan 0.000 0.447 15 L N -0.316 120.864 121.223 -0.072 0.000 2.599 15 L HA 0.148 4.491 4.340 0.004 0.000 0.230 15 L C 0.936 177.735 176.870 -0.119 0.000 1.141 15 L CA 0.310 55.091 54.840 -0.100 0.000 0.877 15 L CB 0.236 42.214 42.059 -0.136 0.000 1.009 15 L HN 0.422 nan 8.230 nan 0.000 0.447 16 G N -0.617 108.137 108.800 -0.077 0.000 2.149 16 G HA2 -0.269 3.693 3.960 0.004 0.000 0.235 16 G HA3 -0.269 3.693 3.960 0.004 0.000 0.235 16 G C 0.755 175.632 174.900 -0.038 0.000 1.018 16 G CA 0.167 45.245 45.100 -0.035 0.000 0.728 16 G HN 0.133 nan 8.290 nan 0.000 0.508 17 M N 0.200 119.732 119.600 -0.113 0.000 2.514 17 M HA 0.134 4.616 4.480 0.004 0.000 0.258 17 M C 0.886 177.297 176.300 0.186 0.000 1.119 17 M CA 0.220 55.429 55.300 -0.150 0.000 1.111 17 M CB -0.456 31.802 32.600 -0.571 0.000 1.390 17 M HN 0.262 nan 8.290 nan 0.000 0.475 18 D N 1.365 121.852 120.400 0.145 0.000 2.349 18 D HA 0.238 4.881 4.640 0.004 0.000 0.266 18 D C 1.181 177.599 176.300 0.196 0.000 1.293 18 D CA 1.201 55.312 54.000 0.186 0.000 0.926 18 D CB 0.138 41.004 40.800 0.109 0.000 1.090 18 D HN 0.586 nan 8.370 nan 0.000 0.502 19 G N 3.793 112.729 108.800 0.227 0.000 2.159 19 G HA2 -0.343 3.620 3.960 0.004 0.000 0.256 19 G HA3 -0.343 3.620 3.960 0.004 0.000 0.256 19 G C 0.314 175.312 174.900 0.162 0.000 0.977 19 G CA 0.240 45.430 45.100 0.150 0.000 0.652 19 G HN 0.616 nan 8.290 nan 0.000 0.531 20 Y N 2.321 122.731 120.300 0.184 0.000 2.729 20 Y HA 0.334 4.886 4.550 0.004 0.000 0.331 20 Y C 1.471 177.450 175.900 0.132 0.000 1.208 20 Y CA 0.422 58.620 58.100 0.162 0.000 1.521 20 Y CB 0.352 38.935 38.460 0.206 0.000 1.233 20 Y HN 0.344 nan 8.280 nan 0.000 0.539 21 R N 4.129 124.319 120.500 -0.516 0.000 3.516 21 R HA -0.209 4.134 4.340 0.004 0.000 0.271 21 R C 1.019 177.229 176.300 -0.151 0.000 1.098 21 R CA 0.971 56.863 56.100 -0.346 0.000 0.732 21 R CB -2.213 27.889 30.300 -0.330 0.000 1.152 21 R HN 1.446 nan 8.270 nan 0.000 0.455 22 G N -0.615 108.127 108.800 -0.096 0.000 2.148 22 G HA2 -0.330 3.632 3.960 0.004 0.000 0.254 22 G HA3 -0.330 3.632 3.960 0.004 0.000 0.254 22 G C 0.269 175.129 174.900 -0.068 0.000 0.981 22 G CA 0.403 45.465 45.100 -0.063 0.000 0.670 22 G HN 0.431 nan 8.290 nan 0.000 0.528 23 I N 2.362 122.893 120.570 -0.065 0.000 2.304 23 I HA 0.394 4.567 4.170 0.004 0.000 0.291 23 I C 1.180 177.261 176.117 -0.060 0.000 1.018 23 I CA -0.255 60.926 61.300 -0.198 0.000 1.260 23 I CB 1.500 39.175 38.000 -0.542 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.515 121.183 115.700 -0.053 0.000 2.584 24 S HA 0.119 4.591 4.470 0.004 0.000 0.270 24 S C 0.973 175.650 174.600 0.130 0.000 1.346 24 S CA -0.620 57.615 58.200 0.059 0.000 1.018 24 S CB 1.160 64.395 63.200 0.058 0.000 0.899 24 S HN 0.576 nan 8.310 nan 0.000 0.542 25 L N 2.159 123.513 121.223 0.218 0.000 2.042 25 L HA 0.021 4.364 4.340 0.004 0.000 0.210 25 L C 2.746 179.750 176.870 0.222 0.000 1.076 25 L CA 2.358 57.370 54.840 0.286 0.000 0.749 25 L CB -1.667 40.500 42.059 0.181 0.000 0.893 25 L HN 0.985 nan 8.230 nan 0.000 0.432 26 A N -0.820 122.097 122.820 0.162 0.000 1.940 26 A HA -0.238 4.084 4.320 0.004 0.000 0.219 26 A C 2.147 179.791 177.584 0.099 0.000 1.176 26 A CA 1.913 54.049 52.037 0.165 0.000 0.631 26 A CB -0.705 18.405 19.000 0.183 0.000 0.814 26 A HN 0.597 nan 8.150 nan 0.000 0.446 27 N N -1.066 117.678 118.700 0.074 0.000 2.120 27 N HA -0.178 4.564 4.740 0.004 0.000 0.188 27 N C 1.656 177.169 175.510 0.005 0.000 1.024 27 N CA 1.492 54.587 53.050 0.075 0.000 0.852 27 N CB -0.380 38.100 38.487 -0.011 0.000 1.003 27 N HN 0.785 nan 8.380 nan 0.000 0.424 28 W N 1.163 122.470 121.300 0.011 0.000 2.358 28 W HA -0.003 4.659 4.660 0.003 0.000 0.303 28 W C 2.450 178.969 176.519 0.000 0.000 1.208 28 W CA 0.138 57.460 57.345 -0.039 0.000 1.274 28 W CB -0.140 29.295 29.460 -0.043 0.000 1.138 28 W HN 0.003 nan 8.180 nan 0.000 0.515 29 M N -0.779 118.944 119.600 0.205 0.000 2.117 29 M HA -0.200 4.282 4.480 0.004 0.000 0.262 29 M C 2.205 178.424 176.300 -0.136 0.000 1.065 29 M CA 1.245 56.599 55.300 0.090 0.000 1.114 29 M CB -1.959 30.713 32.600 0.120 0.000 1.361 29 M HN 0.206 nan 8.290 nan 0.000 0.408 30 c N 0.611 118.949 118.600 -0.436 0.000 2.429 30 c HA -0.153 4.420 4.570 0.004 0.000 0.277 30 c C 2.822 176.875 174.090 -0.061 0.000 1.262 30 c CA 0.835 56.775 56.329 -0.649 0.000 1.733 30 c CB -1.245 40.990 42.510 -0.457 0.000 2.010 30 c HN 0.529 nan 8.230 nan 0.000 0.483 31 L N 2.054 123.326 121.223 0.081 0.000 1.994 31 L HA 0.062 4.404 4.340 0.004 0.000 0.208 31 L C 2.653 179.580 176.870 0.095 0.000 1.071 31 L CA 2.697 57.607 54.840 0.116 0.000 0.745 31 L CB -1.012 41.034 42.059 -0.021 0.000 0.892 31 L HN 0.332 nan 8.230 nan 0.000 0.431 32 A N -0.630 122.279 122.820 0.148 0.000 1.933 32 A HA -0.245 4.077 4.320 0.004 0.000 0.218 32 A C 2.327 179.904 177.584 -0.013 0.000 1.175 32 A CA 1.929 54.018 52.037 0.086 0.000 0.628 32 A CB -0.632 18.414 19.000 0.077 0.000 0.814 32 A HN 0.463 nan 8.150 nan 0.000 0.444 33 K N -0.713 119.630 120.400 -0.095 0.000 2.002 33 K HA -0.172 4.151 4.320 0.004 0.000 0.209 33 K C 1.555 177.824 176.600 -0.552 0.000 1.048 33 K CA 1.937 57.865 56.287 -0.598 0.000 0.930 33 K CB -0.616 31.577 32.500 -0.513 0.000 0.714 33 K HN 0.638 nan 8.250 nan 0.000 0.438 34 W N 1.010 122.252 121.300 -0.097 0.000 2.584 34 W HA 0.032 4.693 4.660 0.001 0.000 0.264 34 W C 2.034 178.538 176.519 -0.025 0.000 1.264 34 W CA 0.272 57.586 57.345 -0.052 0.000 1.306 34 W CB 0.249 29.691 29.460 -0.030 0.000 1.110 34 W HN 0.120 nan 8.180 nan 0.000 0.606 35 E N -0.492 119.788 120.200 0.134 0.000 2.076 35 E HA -0.087 4.265 4.350 0.004 0.000 0.190 35 E C 1.884 178.516 176.600 0.054 0.000 0.979 35 E CA 1.704 58.175 56.400 0.118 0.000 0.807 35 E CB -0.271 29.489 29.700 0.100 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.454 36 S N -2.080 113.604 115.700 -0.027 0.000 2.820 36 S HA 0.477 4.950 4.470 0.004 0.000 0.265 36 S C 0.796 175.326 174.600 -0.115 0.000 1.043 36 S CA 0.431 58.605 58.200 -0.044 0.000 1.245 36 S CB 0.975 64.160 63.200 -0.026 0.000 1.187 36 S HN 0.191 nan 8.310 nan 0.000 0.673 37 A N 1.058 123.716 122.820 -0.270 0.000 2.869 37 A HA -0.205 4.117 4.320 0.004 0.000 0.280 37 A C 0.649 178.046 177.584 -0.311 0.000 1.458 37 A CA 0.743 52.510 52.037 -0.451 0.000 0.776 37 A CB -2.943 15.888 19.000 -0.282 0.000 1.028 37 A HN 1.567 nan 8.150 nan 0.000 0.547 38 Y N -3.863 116.391 120.300 -0.077 0.000 4.272 38 Y HA -0.252 4.302 4.550 0.006 0.000 0.232 38 Y C 0.527 176.452 175.900 0.042 0.000 1.149 38 Y CA 0.561 58.634 58.100 -0.045 0.000 1.961 38 Y CB -1.854 36.620 38.460 0.024 0.000 1.611 38 Y HN 0.885 nan 8.280 nan 0.000 0.682 39 N N 1.390 120.157 118.700 0.111 0.000 2.485 39 N HA 0.176 4.919 4.740 0.004 0.000 0.243 39 N C 0.876 176.427 175.510 0.068 0.000 0.987 39 N CA 0.316 53.421 53.050 0.091 0.000 0.940 39 N CB 1.202 39.713 38.487 0.040 0.000 1.122 39 N HN 0.226 nan 8.380 nan 0.000 0.509 40 T N 1.029 115.645 114.554 0.104 0.000 2.977 40 T HA -0.044 4.308 4.350 0.004 0.000 0.271 40 T C 1.245 175.989 174.700 0.074 0.000 1.105 40 T CA 0.995 63.142 62.100 0.078 0.000 1.116 40 T CB -0.042 68.899 68.868 0.121 0.000 0.878 40 T HN 0.458 nan 8.240 nan 0.000 0.509 41 R N 0.919 121.459 120.500 0.066 0.000 2.317 41 R HA 0.488 4.830 4.340 0.004 0.000 0.208 41 R C 0.994 177.333 176.300 0.065 0.000 0.914 41 R CA 0.086 56.227 56.100 0.068 0.000 1.060 41 R CB 0.037 30.366 30.300 0.048 0.000 1.015 41 R HN 0.467 nan 8.270 nan 0.000 0.498 42 A N 1.811 124.665 122.820 0.055 0.000 2.531 42 A HA 0.165 4.488 4.320 0.004 0.000 0.236 42 A C 0.390 177.998 177.584 0.041 0.000 1.062 42 A CA 0.523 52.586 52.037 0.042 0.000 0.760 42 A CB 0.159 19.180 19.000 0.035 0.000 0.995 42 A HN 0.284 nan 8.150 nan 0.000 0.501 43 T N -0.314 114.245 114.554 0.008 0.000 2.956 43 T HA 0.596 4.948 4.350 0.004 0.000 0.312 43 T C -1.004 173.674 174.700 -0.037 0.000 1.151 43 T CA -0.849 61.215 62.100 -0.061 0.000 1.024 43 T CB 1.484 70.306 68.868 -0.076 0.000 1.140 43 T HN 0.783 nan 8.240 nan 0.000 0.473 44 N N 0.960 119.623 118.700 -0.062 0.000 2.500 44 N HA 0.356 5.098 4.740 0.004 0.000 0.291 44 N C -1.851 173.675 175.510 0.027 0.000 1.092 44 N CA -0.695 52.358 53.050 0.006 0.000 0.890 44 N CB 1.427 39.930 38.487 0.026 0.000 1.466 44 N HN 0.822 nan 8.380 nan 0.000 0.507 45 Y N 3.062 123.327 120.300 -0.059 0.000 2.304 45 Y HA 0.433 4.984 4.550 0.003 0.000 0.328 45 Y C -0.452 175.440 175.900 -0.013 0.000 1.123 45 Y CA -0.483 57.590 58.100 -0.046 0.000 1.218 45 Y CB 0.784 39.224 38.460 -0.032 0.000 1.207 45 Y HN 0.479 nan 8.280 nan 0.000 0.495 46 N N 5.789 124.086 118.700 -0.672 0.000 2.699 46 N HA 0.201 4.944 4.740 0.004 0.000 0.232 46 N C 0.343 175.354 175.510 -0.832 0.000 1.027 46 N CA 0.212 52.953 53.050 -0.515 0.000 0.920 46 N CB 1.702 40.030 38.487 -0.265 0.000 1.148 46 N HN 0.883 nan 8.380 nan 0.000 0.509 47 A N 1.903 124.335 122.820 -0.647 0.000 2.024 47 A HA -0.090 4.232 4.320 0.004 0.000 0.220 47 A C 2.074 179.545 177.584 -0.189 0.000 1.164 47 A CA 1.919 53.736 52.037 -0.366 0.000 0.643 47 A CB -0.569 18.418 19.000 -0.022 0.000 0.806 47 A HN 0.601 nan 8.150 nan 0.000 0.451 48 G N 0.393 109.095 108.800 -0.163 0.000 2.421 48 G HA2 -0.224 3.738 3.960 0.004 0.000 0.216 48 G HA3 -0.224 3.738 3.960 0.004 0.000 0.216 48 G C 1.081 175.932 174.900 -0.082 0.000 1.171 48 G CA 1.403 46.450 45.100 -0.088 0.000 0.775 48 G HN 0.707 nan 8.290 nan 0.000 0.543 49 D N -1.408 118.921 120.400 -0.119 0.000 2.479 49 D HA 0.048 4.690 4.640 0.004 0.000 0.218 49 D C 0.836 177.081 176.300 -0.092 0.000 1.177 49 D CA -0.490 53.459 54.000 -0.085 0.000 0.830 49 D CB -0.268 40.491 40.800 -0.068 0.000 1.014 49 D HN 0.272 nan 8.370 nan 0.000 0.503 50 R N 0.141 120.554 120.500 -0.146 0.000 3.641 50 R HA -0.145 4.197 4.340 0.004 0.000 0.286 50 R C -0.142 176.172 176.300 0.023 0.000 1.153 50 R CA 0.992 57.070 56.100 -0.037 0.000 0.775 50 R CB -2.827 27.530 30.300 0.096 0.000 1.215 50 R HN 0.514 nan 8.270 nan 0.000 0.474 51 S N -1.253 114.384 115.700 -0.104 0.000 2.704 51 S HA 0.748 5.220 4.470 0.004 0.000 0.305 51 S C 0.043 174.659 174.600 0.027 0.000 1.107 51 S CA -0.612 57.591 58.200 0.005 0.000 0.993 51 S CB 2.879 66.063 63.200 -0.027 0.000 1.110 51 S HN 0.099 nan 8.310 nan 0.000 0.534 52 T N 1.524 116.144 114.554 0.109 0.000 2.893 52 T HA 0.482 4.835 4.350 0.004 0.000 0.293 52 T C -1.741 172.908 174.700 -0.086 0.000 1.027 52 T CA -0.719 61.375 62.100 -0.011 0.000 0.988 52 T CB 1.371 70.174 68.868 -0.108 0.000 1.043 52 T HN 0.633 nan 8.240 nan 0.000 0.461 53 D N 1.985 122.301 120.400 -0.140 0.000 2.232 53 D HA 0.344 4.986 4.640 0.004 0.000 0.242 53 D C -0.862 175.352 176.300 -0.143 0.000 1.093 53 D CA -0.035 53.971 54.000 0.010 0.000 0.845 53 D CB 1.209 42.065 40.800 0.093 0.000 1.124 53 D HN 0.435 nan 8.370 nan 0.000 0.467 54 Y N 0.460 120.867 120.300 0.178 0.000 2.393 54 Y HA 0.479 5.032 4.550 0.006 0.000 0.341 54 Y C 1.271 177.255 175.900 0.141 0.000 0.988 54 Y CA -0.271 57.917 58.100 0.146 0.000 1.078 54 Y CB 2.043 40.584 38.460 0.136 0.000 1.203 54 Y HN 0.648 nan 8.280 nan 0.000 0.453 55 G N 2.079 111.028 108.800 0.249 0.000 2.645 55 G HA2 -0.321 3.642 3.960 0.004 0.000 0.239 55 G HA3 -0.321 3.642 3.960 0.004 0.000 0.239 55 G C 0.705 175.635 174.900 0.050 0.000 1.331 55 G CA 0.054 45.240 45.100 0.144 0.000 0.890 55 G HN 0.849 nan 8.290 nan 0.000 0.572 56 I N -0.471 120.045 120.570 -0.090 0.000 2.454 56 I HA 0.023 4.195 4.170 0.004 0.000 0.254 56 I C 1.947 177.836 176.117 -0.380 0.000 1.156 56 I CA 1.748 62.872 61.300 -0.293 0.000 1.433 56 I CB -0.146 37.553 38.000 -0.501 0.000 1.082 56 I HN 0.396 nan 8.210 nan 0.000 0.432 57 F N 0.039 120.011 119.950 0.038 0.000 2.678 57 F HA 0.208 4.738 4.527 0.005 0.000 0.305 57 F C 0.565 176.470 175.800 0.176 0.000 1.090 57 F CA -0.500 57.495 58.000 -0.009 0.000 1.272 57 F CB 0.300 39.288 39.000 -0.020 0.000 1.060 57 F HN -0.065 nan 8.300 nan 0.000 0.576 58 Q N 1.396 121.389 119.800 0.321 0.000 2.443 58 Q HA -0.202 4.141 4.340 0.004 0.000 0.337 58 Q C -0.342 175.930 176.000 0.454 0.000 1.401 58 Q CA 0.664 56.663 55.803 0.327 0.000 0.943 58 Q CB -1.813 27.085 28.738 0.267 0.000 1.177 58 Q HN 0.526 nan 8.270 nan 0.000 0.394 59 I N 1.103 121.951 120.570 0.464 0.000 2.441 59 I HA 0.071 4.244 4.170 0.004 0.000 0.287 59 I C 1.310 177.689 176.117 0.437 0.000 1.049 59 I CA -0.015 61.537 61.300 0.420 0.000 1.381 59 I CB 0.594 38.801 38.000 0.344 0.000 1.409 59 I HN 0.169 nan 8.210 nan 0.000 0.523 60 N N 3.747 122.722 118.700 0.458 0.000 2.530 60 N HA -0.002 4.741 4.740 0.004 0.000 0.273 60 N C 0.998 176.764 175.510 0.427 0.000 1.173 60 N CA -0.035 53.273 53.050 0.430 0.000 0.967 60 N CB 1.199 39.920 38.487 0.389 0.000 1.109 60 N HN 0.713 nan 8.380 nan 0.000 0.453 61 S N 3.170 119.065 115.700 0.325 0.000 2.522 61 S HA -0.071 4.401 4.470 0.004 0.000 0.227 61 S C 1.727 176.336 174.600 0.015 0.000 0.986 61 S CA 0.246 58.581 58.200 0.226 0.000 0.929 61 S CB 0.029 63.419 63.200 0.317 0.000 0.769 61 S HN 0.701 nan 8.310 nan 0.000 0.529 62 R N 0.098 120.528 120.500 -0.117 0.000 2.092 62 R HA -0.019 4.323 4.340 0.004 0.000 0.231 62 R C 1.121 177.014 176.300 -0.677 0.000 1.119 62 R CA 1.611 57.429 56.100 -0.470 0.000 0.970 62 R CB -0.160 29.676 30.300 -0.774 0.000 0.864 62 R HN 0.622 nan 8.270 nan 0.000 0.440 63 Y N -3.590 116.533 120.300 -0.295 0.000 2.585 63 Y HA 0.161 4.713 4.550 0.004 0.000 0.272 63 Y C 1.181 176.603 175.900 -0.798 0.000 1.119 63 Y CA -0.504 57.192 58.100 -0.672 0.000 1.255 63 Y CB 0.117 37.918 38.460 -1.099 0.000 1.284 63 Y HN 0.011 nan 8.280 nan 0.000 0.499 64 W N -0.033 121.334 121.300 0.112 0.000 2.683 64 W HA 0.271 4.933 4.660 0.004 0.000 0.267 64 W C 0.551 177.062 176.519 -0.014 0.000 1.243 64 W CA -0.039 57.330 57.345 0.040 0.000 1.380 64 W CB 0.174 29.674 29.460 0.067 0.000 1.063 64 W HN -0.006 nan 8.180 nan 0.000 0.599 65 c N -0.558 118.146 118.600 0.172 0.000 3.080 65 c HA 0.679 5.251 4.570 0.004 0.000 0.307 65 c C -0.633 173.452 174.090 -0.007 0.000 1.311 65 c CA -1.344 55.019 56.329 0.057 0.000 1.533 65 c CB 1.006 43.538 42.510 0.037 0.000 1.970 65 c HN 0.165 nan 8.230 nan 0.000 0.467 66 N N 0.819 119.494 118.700 -0.042 0.000 2.425 66 N HA 0.488 5.231 4.740 0.004 0.000 0.268 66 N C 0.008 175.484 175.510 -0.057 0.000 0.991 66 N CA -0.114 52.913 53.050 -0.039 0.000 0.931 66 N CB 1.079 39.549 38.487 -0.027 0.000 1.130 66 N HN 0.851 nan 8.380 nan 0.000 0.493 67 D N 2.001 122.388 120.400 -0.021 0.000 2.469 67 D HA 0.196 4.839 4.640 0.004 0.000 0.213 67 D C 1.160 177.475 176.300 0.025 0.000 1.135 67 D CA 0.196 54.193 54.000 -0.005 0.000 0.834 67 D CB -0.339 40.508 40.800 0.080 0.000 1.009 67 D HN 0.681 nan 8.370 nan 0.000 0.507 68 G N 1.938 110.747 108.800 0.015 0.000 2.228 68 G HA2 -0.422 3.540 3.960 0.004 0.000 0.270 68 G HA3 -0.422 3.540 3.960 0.004 0.000 0.270 68 G C 0.876 175.791 174.900 0.025 0.000 0.976 68 G CA 0.994 46.103 45.100 0.015 0.000 0.636 68 G HN 0.630 nan 8.290 nan 0.000 0.542 69 K N -0.574 119.853 120.400 0.045 0.000 2.438 69 K HA 0.387 4.710 4.320 0.004 0.000 0.205 69 K C 0.001 176.640 176.600 0.066 0.000 1.033 69 K CA 0.218 56.537 56.287 0.052 0.000 1.089 69 K CB 0.556 33.090 32.500 0.057 0.000 0.857 69 K HN 0.164 nan 8.250 nan 0.000 0.522 70 T N 3.855 118.440 114.554 0.052 0.000 2.743 70 T HA 0.292 4.645 4.350 0.004 0.000 0.292 70 T C -2.674 172.020 174.700 -0.010 0.000 0.972 70 T CA -1.658 60.462 62.100 0.033 0.000 0.967 70 T CB 1.357 70.237 68.868 0.020 0.000 0.926 70 T HN 0.003 nan 8.240 nan 0.000 0.459 71 P HA 0.222 nan 4.420 nan 0.000 0.262 71 P C 1.050 178.316 177.300 -0.056 0.000 1.199 71 P CA 0.572 63.658 63.100 -0.025 0.000 0.763 71 P CB 0.146 31.838 31.700 -0.014 0.000 0.790 72 G N 2.455 111.224 108.800 -0.052 0.000 2.203 72 G HA2 -0.176 3.786 3.960 0.004 0.000 0.263 72 G HA3 -0.176 3.786 3.960 0.004 0.000 0.263 72 G C 0.494 175.328 174.900 -0.111 0.000 1.012 72 G CA 0.041 45.101 45.100 -0.068 0.000 0.749 72 G HN 0.848 nan 8.290 nan 0.000 0.512 73 A N -1.106 121.641 122.820 -0.121 0.000 2.332 73 A HA 0.849 5.172 4.320 0.004 0.000 0.258 73 A C 0.926 178.424 177.584 -0.144 0.000 1.087 73 A CA 0.344 52.275 52.037 -0.178 0.000 0.802 73 A CB 0.970 19.882 19.000 -0.146 0.000 1.042 73 A HN 1.832 nan 8.150 nan 0.000 0.489 74 V N -1.059 118.745 119.914 -0.183 0.000 3.229 74 V HA 0.778 4.900 4.120 0.004 0.000 0.310 74 V C -0.203 175.787 176.094 -0.173 0.000 1.206 74 V CA -0.780 61.431 62.300 -0.148 0.000 1.051 74 V CB 1.898 33.640 31.823 -0.135 0.000 1.183 74 V HN 0.843 nan 8.190 nan 0.000 0.466 75 N N -0.368 118.203 118.700 -0.214 0.000 2.726 75 N HA 0.515 5.257 4.740 0.004 0.000 0.253 75 N C 0.397 175.583 175.510 -0.540 0.000 1.530 75 N CA 0.247 53.135 53.050 -0.271 0.000 0.772 75 N CB 0.987 39.351 38.487 -0.205 0.000 1.220 75 N HN 1.010 nan 8.380 nan 0.000 0.508 76 A N 0.117 122.740 122.820 -0.328 0.000 2.019 76 A HA -0.072 4.250 4.320 0.004 0.000 0.219 76 A C 1.780 179.343 177.584 -0.035 0.000 1.164 76 A CA 1.158 53.070 52.037 -0.209 0.000 0.644 76 A CB -0.394 18.511 19.000 -0.159 0.000 0.805 76 A HN 0.643 nan 8.150 nan 0.000 0.449 77 c N -1.925 116.710 118.600 0.058 0.000 2.618 77 c HA 0.245 4.818 4.570 0.004 0.000 0.264 77 c C 0.593 174.745 174.090 0.104 0.000 1.334 77 c CA -0.050 56.364 56.329 0.141 0.000 1.731 77 c CB -1.863 40.757 42.510 0.182 0.000 1.852 77 c HN 0.789 nan 8.230 nan 0.000 0.566 78 H N -0.404 118.719 119.070 0.089 0.000 2.592 78 H HA -0.139 4.420 4.556 0.005 0.000 0.323 78 H C -0.537 174.816 175.328 0.042 0.000 1.117 78 H CA 0.511 56.590 56.048 0.051 0.000 1.120 78 H CB -1.532 28.255 29.762 0.041 0.000 1.561 78 H HN 0.472 nan 8.280 nan 0.000 0.409 79 L N -0.218 121.043 121.223 0.063 0.000 2.434 79 L HA 0.418 4.761 4.340 0.004 0.000 0.260 79 L C 0.268 177.139 176.870 0.001 0.000 0.983 79 L CA -0.942 53.924 54.840 0.043 0.000 0.820 79 L CB 2.189 44.275 42.059 0.045 0.000 1.361 79 L HN 0.246 nan 8.230 nan 0.000 0.410 80 S N -0.243 115.448 115.700 -0.015 0.000 2.564 80 S HA 0.064 4.537 4.470 0.004 0.000 0.278 80 S C 1.095 175.625 174.600 -0.117 0.000 1.333 80 S CA -0.628 57.539 58.200 -0.055 0.000 1.048 80 S CB 0.902 64.077 63.200 -0.042 0.000 0.900 80 S HN 0.722 nan 8.310 nan 0.000 0.505 81 c N 3.540 121.997 118.600 -0.238 0.000 2.422 81 c HA -0.016 4.557 4.570 0.004 0.000 0.286 81 c C 2.999 176.846 174.090 -0.405 0.000 1.412 81 c CA 0.951 56.979 56.329 -0.502 0.000 1.786 81 c CB -1.918 39.887 42.510 -1.174 0.000 1.835 81 c HN 0.996 nan 8.230 nan 0.000 0.533 82 S N 1.072 116.642 115.700 -0.218 0.000 2.399 82 S HA -0.123 4.350 4.470 0.004 0.000 0.231 82 S C 2.006 176.582 174.600 -0.040 0.000 1.022 82 S CA 1.432 59.578 58.200 -0.091 0.000 0.983 82 S CB -0.222 62.951 63.200 -0.044 0.000 0.803 82 S HN 0.648 nan 8.310 nan 0.000 0.480 83 A N 0.939 123.735 122.820 -0.040 0.000 2.070 83 A HA 0.162 4.485 4.320 0.004 0.000 0.220 83 A C 1.838 179.435 177.584 0.022 0.000 1.159 83 A CA 0.927 52.963 52.037 -0.002 0.000 0.656 83 A CB -0.496 18.507 19.000 0.005 0.000 0.800 83 A HN 0.607 nan 8.150 nan 0.000 0.453 84 L N -0.907 120.328 121.223 0.019 0.000 2.612 84 L HA 0.201 4.543 4.340 0.004 0.000 0.230 84 L C 0.872 177.808 176.870 0.111 0.000 1.140 84 L CA 0.076 54.965 54.840 0.082 0.000 0.896 84 L CB -0.057 42.079 42.059 0.130 0.000 1.065 84 L HN 0.314 nan 8.230 nan 0.000 0.447 85 L N -0.846 120.427 121.223 0.084 0.000 2.959 85 L HA 0.230 4.573 4.340 0.004 0.000 0.259 85 L C 0.440 177.350 176.870 0.066 0.000 1.185 85 L CA -0.098 54.802 54.840 0.100 0.000 0.998 85 L CB 0.407 42.539 42.059 0.122 0.000 1.337 85 L HN 0.283 nan 8.230 nan 0.000 0.555 86 Q N -0.024 119.808 119.800 0.054 0.000 2.312 86 Q HA 0.060 4.402 4.340 0.004 0.000 0.236 86 Q C 0.108 176.139 176.000 0.052 0.000 0.965 86 Q CA -0.491 55.337 55.803 0.042 0.000 0.894 86 Q CB 1.469 30.228 28.738 0.035 0.000 1.225 86 Q HN 0.004 nan 8.270 nan 0.000 0.478 87 D N 0.289 120.708 120.400 0.032 0.000 2.183 87 D HA -0.107 4.535 4.640 0.004 0.000 0.203 87 D C 0.191 176.536 176.300 0.075 0.000 0.969 87 D CA 0.940 54.953 54.000 0.021 0.000 0.842 87 D CB 0.075 40.851 40.800 -0.041 0.000 0.957 87 D HN 0.367 nan 8.370 nan 0.000 0.484 88 N N 1.226 119.961 118.700 0.058 0.000 2.430 88 N HA 0.014 4.756 4.740 0.004 0.000 0.265 88 N C 0.878 176.435 175.510 0.079 0.000 1.100 88 N CA -0.084 53.011 53.050 0.074 0.000 0.961 88 N CB 0.834 39.344 38.487 0.037 0.000 1.075 88 N HN 0.125 nan 8.380 nan 0.000 0.478 89 I N 1.470 122.096 120.570 0.093 0.000 3.810 89 I HA 0.184 4.357 4.170 0.004 0.000 0.322 89 I C 1.585 177.702 176.117 -0.000 0.000 1.288 89 I CA -0.289 61.026 61.300 0.025 0.000 1.143 89 I CB 0.012 37.967 38.000 -0.076 0.000 1.012 89 I HN 0.338 nan 8.210 nan 0.000 0.423 90 A N 2.140 124.962 122.820 0.002 0.000 1.873 90 A HA -0.242 4.081 4.320 0.004 0.000 0.218 90 A C 1.950 179.524 177.584 -0.016 0.000 1.193 90 A CA 2.400 54.425 52.037 -0.019 0.000 0.629 90 A CB -0.683 18.310 19.000 -0.012 0.000 0.826 90 A HN 0.497 nan 8.150 nan 0.000 0.447 91 D N -0.185 120.219 120.400 0.007 0.000 2.144 91 D HA -0.040 4.603 4.640 0.004 0.000 0.199 91 D C 2.237 178.558 176.300 0.036 0.000 0.984 91 D CA 1.490 55.501 54.000 0.018 0.000 0.834 91 D CB -0.471 40.345 40.800 0.027 0.000 0.955 91 D HN 0.442 nan 8.370 nan 0.000 0.465 92 A N 0.631 123.488 122.820 0.063 0.000 1.902 92 A HA -0.129 4.194 4.320 0.004 0.000 0.217 92 A C 2.539 180.215 177.584 0.153 0.000 1.181 92 A CA 1.101 53.225 52.037 0.144 0.000 0.623 92 A CB -0.690 18.397 19.000 0.145 0.000 0.818 92 A HN 0.145 nan 8.150 nan 0.000 0.443 93 V N -0.224 119.724 119.914 0.058 0.000 2.358 93 V HA -0.226 3.896 4.120 0.004 0.000 0.246 93 V C 3.054 179.010 176.094 -0.229 0.000 1.047 93 V CA 1.850 64.076 62.300 -0.125 0.000 1.035 93 V CB -1.125 30.589 31.823 -0.181 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.272 121.467 122.820 -0.134 0.000 1.933 94 A HA -0.297 4.026 4.320 0.004 0.000 0.218 94 A C 2.403 179.932 177.584 -0.092 0.000 1.175 94 A CA 2.162 54.125 52.037 -0.123 0.000 0.628 94 A CB -1.140 17.829 19.000 -0.052 0.000 0.814 94 A HN 0.605 nan 8.150 nan 0.000 0.444 95 c N -0.956 117.619 118.600 -0.041 0.000 2.466 95 c HA 0.189 4.762 4.570 0.004 0.000 0.278 95 c C 3.186 177.211 174.090 -0.108 0.000 1.288 95 c CA 0.989 57.311 56.329 -0.012 0.000 1.722 95 c CB -1.276 41.272 42.510 0.064 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.245 122.972 122.820 -0.155 0.000 1.933 96 A HA -0.192 4.131 4.320 0.004 0.000 0.218 96 A C 2.198 179.695 177.584 -0.144 0.000 1.175 96 A CA 1.839 53.754 52.037 -0.204 0.000 0.628 96 A CB -0.558 17.965 19.000 -0.794 0.000 0.814 96 A HN 0.759 nan 8.150 nan 0.000 0.444 97 K N -0.977 119.251 120.400 -0.285 0.000 2.057 97 K HA -0.164 4.158 4.320 0.004 0.000 0.207 97 K C 2.336 178.950 176.600 0.024 0.000 1.049 97 K CA 1.466 57.602 56.287 -0.251 0.000 0.931 97 K CB -0.143 31.981 32.500 -0.626 0.000 0.714 97 K HN 0.333 nan 8.250 nan 0.000 0.440 98 R N 1.375 121.859 120.500 -0.027 0.000 2.091 98 R HA -0.116 4.227 4.340 0.004 0.000 0.238 98 R C 1.862 178.141 176.300 -0.034 0.000 1.136 98 R CA 1.459 57.588 56.100 0.049 0.000 0.959 98 R CB -0.835 29.528 30.300 0.106 0.000 0.856 98 R HN -0.020 nan 8.270 nan 0.000 0.437 99 V N 0.682 120.380 119.914 -0.359 0.000 2.287 99 V HA -0.249 3.874 4.120 0.004 0.000 0.248 99 V C 2.335 178.245 176.094 -0.306 0.000 1.053 99 V CA 1.926 63.748 62.300 -0.797 0.000 1.027 99 V CB -0.761 30.330 31.823 -1.220 0.000 0.646 99 V HN 0.460 nan 8.190 nan 0.000 0.447 100 V N -1.311 118.563 119.914 -0.066 0.000 3.141 100 V HA -0.080 4.043 4.120 0.004 0.000 0.265 100 V C 2.230 178.358 176.094 0.057 0.000 1.126 100 V CA 1.386 63.710 62.300 0.039 0.000 1.141 100 V CB -1.025 30.922 31.823 0.205 0.000 0.743 100 V HN 0.426 nan 8.190 nan 0.000 0.492 101 R N 0.459 121.018 120.500 0.098 0.000 2.235 101 R HA 0.047 4.390 4.340 0.004 0.000 0.213 101 R C 0.431 176.758 176.300 0.046 0.000 1.059 101 R CA 0.643 56.792 56.100 0.081 0.000 0.997 101 R CB -0.221 30.151 30.300 0.121 0.000 0.884 101 R HN 0.552 nan 8.270 nan 0.000 0.462 102 D N -0.306 120.122 120.400 0.046 0.000 2.398 102 D HA 0.071 4.714 4.640 0.004 0.000 0.247 102 D C -1.404 174.892 176.300 -0.006 0.000 1.227 102 D CA -1.872 52.153 54.000 0.043 0.000 0.980 102 D CB 0.423 41.283 40.800 0.102 0.000 1.106 102 D HN -0.256 nan 8.370 nan 0.000 0.493 103 P HA -0.202 nan 4.420 nan 0.000 0.216 103 P C 0.946 178.218 177.300 -0.046 0.000 1.167 103 P CA 1.746 64.829 63.100 -0.028 0.000 0.914 103 P CB 0.173 31.857 31.700 -0.026 0.000 0.793 104 Q N -1.233 118.533 119.800 -0.057 0.000 2.291 104 Q HA 0.033 4.376 4.340 0.004 0.000 0.205 104 Q C 1.431 177.361 176.000 -0.116 0.000 0.970 104 Q CA 0.762 56.520 55.803 -0.075 0.000 0.876 104 Q CB -0.544 28.147 28.738 -0.078 0.000 0.935 104 Q HN 0.283 nan 8.270 nan 0.000 0.455 105 G N 1.342 110.070 108.800 -0.121 0.000 2.566 105 G HA2 -0.379 3.583 3.960 0.004 0.000 0.280 105 G HA3 -0.379 3.583 3.960 0.004 0.000 0.280 105 G C 0.514 175.280 174.900 -0.223 0.000 1.225 105 G CA 0.116 45.121 45.100 -0.157 0.000 0.966 105 G HN 0.331 nan 8.290 nan 0.000 0.560 106 I N 1.580 121.913 120.570 -0.395 0.000 2.530 106 I HA -0.058 4.115 4.170 0.004 0.000 0.257 106 I C 2.633 178.485 176.117 -0.442 0.000 1.179 106 I CA 2.062 63.009 61.300 -0.588 0.000 1.440 106 I CB -0.227 36.990 38.000 -1.305 0.000 1.087 106 I HN 0.492 nan 8.210 nan 0.000 0.440 107 R N 0.168 120.465 120.500 -0.338 0.000 2.328 107 R HA -0.009 4.334 4.340 0.004 0.000 0.207 107 R C 2.231 178.545 176.300 0.024 0.000 1.056 107 R CA 0.739 56.822 56.100 -0.028 0.000 1.016 107 R CB -0.433 29.878 30.300 0.018 0.000 0.872 107 R HN 0.456 nan 8.270 nan 0.000 0.471 108 A N 0.698 123.457 122.820 -0.101 0.000 1.978 108 A HA -0.138 4.184 4.320 0.004 0.000 0.220 108 A C 0.377 177.853 177.584 -0.181 0.000 1.170 108 A CA 0.685 52.578 52.037 -0.240 0.000 0.636 108 A CB -0.196 18.461 19.000 -0.573 0.000 0.810 108 A HN 0.302 nan 8.150 nan 0.000 0.448 109 W N 0.264 121.572 121.300 0.014 0.000 2.342 109 W HA 0.369 5.031 4.660 0.004 0.000 0.310 109 W C 0.702 177.308 176.519 0.145 0.000 1.128 109 W CA -0.769 56.631 57.345 0.091 0.000 1.322 109 W CB 0.984 30.512 29.460 0.114 0.000 1.251 109 W HN 0.006 nan 8.180 nan 0.000 0.439 110 V N 3.811 123.900 119.914 0.292 0.000 2.469 110 V HA -0.339 3.784 4.120 0.004 0.000 0.251 110 V C 2.318 178.537 176.094 0.208 0.000 1.064 110 V CA 2.484 64.909 62.300 0.209 0.000 1.066 110 V CB -1.054 30.849 31.823 0.134 0.000 0.667 110 V HN 0.719 nan 8.190 nan 0.000 0.461 111 A N -0.841 122.131 122.820 0.254 0.000 1.940 111 A HA -0.292 4.030 4.320 0.004 0.000 0.219 111 A C 1.952 179.628 177.584 0.153 0.000 1.176 111 A CA 1.979 54.124 52.037 0.179 0.000 0.631 111 A CB -0.885 18.252 19.000 0.229 0.000 0.814 111 A HN 0.756 nan 8.150 nan 0.000 0.446 112 W N 0.602 121.955 121.300 0.089 0.000 2.358 112 W HA -0.172 4.491 4.660 0.004 0.000 0.303 112 W C 2.287 178.800 176.519 -0.010 0.000 1.208 112 W CA 1.922 59.280 57.345 0.023 0.000 1.274 112 W CB -0.087 29.395 29.460 0.035 0.000 1.138 112 W HN 0.256 nan 8.180 nan 0.000 0.515 113 R N 0.151 120.786 120.500 0.224 0.000 2.073 113 R HA -0.170 4.173 4.340 0.004 0.000 0.234 113 R C 1.989 178.186 176.300 -0.171 0.000 1.134 113 R CA 1.925 58.034 56.100 0.015 0.000 0.952 113 R CB -0.784 29.607 30.300 0.151 0.000 0.850 113 R HN 0.157 nan 8.270 nan 0.000 0.433 114 N N 0.538 119.167 118.700 -0.118 0.000 2.120 114 N HA -0.139 4.604 4.740 0.004 0.000 0.188 114 N C 1.107 176.433 175.510 -0.308 0.000 1.024 114 N CA 1.389 54.331 53.050 -0.179 0.000 0.852 114 N CB -0.012 38.391 38.487 -0.140 0.000 1.003 114 N HN 0.342 nan 8.380 nan 0.000 0.424 115 R N -1.307 118.954 120.500 -0.399 0.000 2.572 115 R HA 0.398 4.741 4.340 0.004 0.000 0.370 115 R C 0.293 176.314 176.300 -0.465 0.000 1.005 115 R CA 0.006 55.779 56.100 -0.544 0.000 1.146 115 R CB -0.338 29.341 30.300 -1.035 0.000 1.390 115 R HN 0.142 nan 8.270 nan 0.000 0.553 116 c N -0.194 118.048 118.600 -0.596 0.000 3.054 116 c HA 0.166 4.739 4.570 0.004 0.000 0.527 116 c C 0.978 174.505 174.090 -0.939 0.000 1.347 116 c CA -0.100 55.802 56.329 -0.712 0.000 2.453 116 c CB 0.345 42.303 42.510 -0.921 0.000 3.406 116 c HN 0.507 nan 8.230 nan 0.000 0.562 117 Q N 2.188 121.187 119.800 -1.336 0.000 2.300 117 Q HA 0.064 4.407 4.340 0.004 0.000 0.280 117 Q C -0.131 175.598 176.000 -0.451 0.000 1.033 117 Q CA 0.844 56.000 55.803 -1.078 0.000 0.903 117 Q CB -0.075 28.143 28.738 -0.866 0.000 1.195 117 Q HN 0.658 nan 8.270 nan 0.000 0.386 118 N N 1.886 120.432 118.700 -0.256 0.000 2.721 118 N HA -0.218 4.524 4.740 0.004 0.000 0.249 118 N C -1.114 174.319 175.510 -0.128 0.000 1.072 118 N CA 0.411 53.380 53.050 -0.135 0.000 0.710 118 N CB -0.304 38.119 38.487 -0.107 0.000 0.993 118 N HN 0.520 nan 8.380 nan 0.000 0.547 119 R N 0.321 120.739 120.500 -0.138 0.000 2.892 119 R HA 0.307 4.650 4.340 0.004 0.000 0.265 119 R C -0.657 175.632 176.300 -0.019 0.000 1.025 119 R CA -0.742 55.307 56.100 -0.085 0.000 0.982 119 R CB 0.798 31.032 30.300 -0.110 0.000 1.185 119 R HN 0.020 nan 8.270 nan 0.000 0.484 120 D N 2.027 122.437 120.400 0.017 0.000 2.393 120 D HA 0.096 4.738 4.640 0.004 0.000 0.232 120 D C 0.671 177.036 176.300 0.107 0.000 1.192 120 D CA -0.191 53.836 54.000 0.046 0.000 0.882 120 D CB 0.937 41.754 40.800 0.029 0.000 1.038 120 D HN 0.340 nan 8.370 nan 0.000 0.499 121 V N 2.026 122.030 119.914 0.150 0.000 3.342 121 V HA 0.247 4.370 4.120 0.004 0.000 0.322 121 V C 1.895 178.157 176.094 0.280 0.000 1.370 121 V CA -0.244 62.244 62.300 0.313 0.000 1.170 121 V CB -0.353 31.653 31.823 0.305 0.000 1.101 121 V HN 0.296 nan 8.190 nan 0.000 0.442 122 R N 1.960 122.545 120.500 0.141 0.000 2.103 122 R HA -0.248 4.095 4.340 0.004 0.000 0.242 122 R C 2.419 178.766 176.300 0.078 0.000 1.142 122 R CA 2.476 58.635 56.100 0.099 0.000 0.960 122 R CB -0.446 29.887 30.300 0.054 0.000 0.858 122 R HN 0.881 nan 8.270 nan 0.000 0.439 123 Q N -0.425 119.377 119.800 0.003 0.000 2.308 123 Q HA -0.219 4.124 4.340 0.004 0.000 0.209 123 Q C 1.215 177.135 176.000 -0.134 0.000 0.985 123 Q CA 1.651 57.391 55.803 -0.104 0.000 0.881 123 Q CB -0.431 28.184 28.738 -0.206 0.000 0.917 123 Q HN 0.452 nan 8.270 nan 0.000 0.443 124 Y N 1.142 121.489 120.300 0.078 0.000 2.352 124 Y HA -0.085 4.466 4.550 0.003 0.000 0.292 124 Y C 2.234 178.172 175.900 0.063 0.000 1.136 124 Y CA 1.264 59.419 58.100 0.092 0.000 1.227 124 Y CB 0.357 38.892 38.460 0.124 0.000 0.991 124 Y HN 0.235 nan 8.280 nan 0.000 0.545 125 V N -3.487 116.535 119.914 0.180 0.000 3.528 125 V HA 0.208 4.330 4.120 0.004 0.000 0.294 125 V C 0.279 176.414 176.094 0.067 0.000 1.404 125 V CA -0.404 61.964 62.300 0.114 0.000 1.065 125 V CB -0.211 31.681 31.823 0.116 0.000 0.904 125 V HN -0.031 nan 8.190 nan 0.000 0.435 126 Q N 1.980 121.810 119.800 0.050 0.000 2.300 126 Q HA 0.319 4.662 4.340 0.004 0.000 0.280 126 Q C 1.463 177.476 176.000 0.021 0.000 1.033 126 Q CA 1.355 57.175 55.803 0.028 0.000 0.903 126 Q CB 0.549 29.293 28.738 0.011 0.000 1.195 126 Q HN 0.993 nan 8.270 nan 0.000 0.386 127 G N 2.015 110.827 108.800 0.020 0.000 2.175 127 G HA2 -0.338 3.625 3.960 0.004 0.000 0.265 127 G HA3 -0.338 3.625 3.960 0.004 0.000 0.265 127 G C 0.734 175.644 174.900 0.016 0.000 0.979 127 G CA 0.349 45.458 45.100 0.015 0.000 0.663 127 G HN 0.683 nan 8.290 nan 0.000 0.533 128 c N 0.213 118.825 118.600 0.021 0.000 2.618 128 c HA 0.531 5.103 4.570 0.004 0.000 0.264 128 c C 2.352 176.452 174.090 0.017 0.000 1.334 128 c CA 0.562 56.902 56.329 0.018 0.000 1.731 128 c CB -0.925 41.598 42.510 0.021 0.000 1.852 128 c HN 2.044 nan 8.230 nan 0.000 0.566 129 G N 1.240 110.052 108.800 0.019 0.000 2.176 129 G HA2 -0.173 3.789 3.960 0.004 0.000 0.252 129 G HA3 -0.173 3.789 3.960 0.004 0.000 0.252 129 G C 0.088 175.001 174.900 0.021 0.000 1.024 129 G CA 0.612 45.722 45.100 0.018 0.000 0.755 129 G HN 0.891 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.845 31.823 0.036 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556