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 1o8b_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQDELKKAVG WAALQYXXXX TIVGVGTGST AAHFIDALGT XKGQIEGAVS DATA SEQUENCE SSDASTEKLK SLGIHVFDLN EVDSLGIYVD GADEINGHXQ XIKGGGXALT DATA SEQUENCE REKIIASVAE KFICIADASK QVDILGKFPL PVEVIPXARS AVARQLVKLG DATA SEQUENCE GRPEYRQGVV TDNGNVILDV HGXEILDPIA XENAINAIPG VVTVGLFANR DATA SEQUENCE GADVALIGTP DGVKTIV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 Q N 0.119 119.925 119.800 0.009 0.000 2.135 3 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 3 Q C 1.516 177.524 176.000 0.014 0.000 0.981 3 Q CA 2.533 58.343 55.803 0.012 0.000 0.856 3 Q CB -0.334 28.417 28.738 0.022 0.000 0.902 3 Q HN 0.777 nan 8.270 nan 0.000 0.425 4 D N -0.214 120.204 120.400 0.030 0.000 2.178 4 D HA -0.158 4.479 4.640 -0.004 0.000 0.201 4 D C 1.309 177.582 176.300 -0.045 0.000 0.980 4 D CA 1.264 55.296 54.000 0.053 0.000 0.842 4 D CB 0.145 41.011 40.800 0.110 0.000 0.948 4 D HN 0.365 nan 8.370 nan 0.000 0.472 5 E N -0.471 119.701 120.200 -0.047 0.000 2.152 5 E HA -0.074 4.274 4.350 -0.004 0.000 0.192 5 E C 2.232 178.773 176.600 -0.098 0.000 0.983 5 E CA 0.317 56.664 56.400 -0.090 0.000 0.818 5 E CB 0.055 29.721 29.700 -0.055 0.000 0.758 5 E HN 0.384 nan 8.360 nan 0.000 0.467 6 L N 0.962 122.149 121.223 -0.060 0.000 2.056 6 L HA -0.189 4.149 4.340 -0.004 0.000 0.207 6 L C 2.314 179.150 176.870 -0.057 0.000 1.078 6 L CA 1.261 56.074 54.840 -0.045 0.000 0.749 6 L CB -0.331 41.715 42.059 -0.022 0.000 0.901 6 L HN 0.038 nan 8.230 nan 0.000 0.433 7 K N 0.267 120.623 120.400 -0.073 0.000 2.057 7 K HA -0.227 4.091 4.320 -0.004 0.000 0.207 7 K C 2.167 178.647 176.600 -0.200 0.000 1.049 7 K CA 1.353 57.602 56.287 -0.063 0.000 0.931 7 K CB -0.118 32.413 32.500 0.053 0.000 0.714 7 K HN 0.158 nan 8.250 nan 0.000 0.440 8 K N 1.003 121.089 120.400 -0.525 0.000 2.057 8 K HA -0.143 4.174 4.320 -0.004 0.000 0.207 8 K C 2.134 178.733 176.600 -0.002 0.000 1.049 8 K CA 1.264 57.246 56.287 -0.508 0.000 0.931 8 K CB -0.119 32.076 32.500 -0.508 0.000 0.714 8 K HN 0.132 nan 8.250 nan 0.000 0.440 9 A N 0.809 123.603 122.820 -0.042 0.000 1.908 9 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 9 A C 2.244 179.889 177.584 0.102 0.000 1.181 9 A CA 2.092 54.148 52.037 0.031 0.000 0.627 9 A CB -0.874 18.123 19.000 -0.006 0.000 0.818 9 A HN 0.313 nan 8.150 nan 0.000 0.445 10 V N -2.196 117.758 119.914 0.067 0.000 2.591 10 V HA 0.095 4.212 4.120 -0.004 0.000 0.249 10 V C 2.355 178.515 176.094 0.110 0.000 1.053 10 V CA 1.662 64.004 62.300 0.071 0.000 1.068 10 V CB -1.647 30.188 31.823 0.020 0.000 0.689 10 V HN 0.396 nan 8.190 nan 0.000 0.462 11 G N -0.674 108.225 108.800 0.164 0.000 2.418 11 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.217 11 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.217 11 G C 1.191 176.239 174.900 0.247 0.000 1.158 11 G CA 0.909 46.140 45.100 0.219 0.000 0.771 11 G HN 0.628 nan 8.290 nan 0.000 0.545 12 W N 0.785 122.169 121.300 0.140 0.000 2.476 12 W HA 0.335 4.992 4.660 -0.004 0.000 0.281 12 W C 2.910 179.506 176.519 0.129 0.000 1.230 12 W CA 0.693 58.118 57.345 0.133 0.000 1.287 12 W CB -0.271 29.231 29.460 0.070 0.000 1.108 12 W HN 0.239 nan 8.180 nan 0.000 0.567 13 A N 0.413 123.408 122.820 0.290 0.000 2.019 13 A HA -0.031 4.286 4.320 -0.004 0.000 0.219 13 A C 2.078 179.798 177.584 0.227 0.000 1.164 13 A CA 1.950 54.114 52.037 0.211 0.000 0.644 13 A CB -1.079 18.014 19.000 0.156 0.000 0.805 13 A HN 0.159 nan 8.150 nan 0.000 0.449 14 A N -0.355 122.582 122.820 0.194 0.000 2.121 14 A HA 0.048 4.365 4.320 -0.004 0.000 0.218 14 A C 1.964 179.731 177.584 0.305 0.000 1.154 14 A CA 1.053 53.189 52.037 0.165 0.000 0.679 14 A CB -0.508 18.354 19.000 -0.231 0.000 0.795 14 A HN 0.492 nan 8.150 nan 0.000 0.458 15 L N -0.915 120.482 121.223 0.290 0.000 2.191 15 L HA -0.250 4.087 4.340 -0.004 0.000 0.212 15 L C 2.733 179.693 176.870 0.149 0.000 1.103 15 L CA 1.714 56.691 54.840 0.228 0.000 0.769 15 L CB -0.535 41.604 42.059 0.133 0.000 0.908 15 L HN 0.630 nan 8.230 nan 0.000 0.438 16 Q N -0.400 119.462 119.800 0.104 0.000 2.248 16 Q HA -0.195 4.143 4.340 -0.004 0.000 0.208 16 Q C 0.267 176.135 176.000 -0.219 0.000 0.984 16 Q CA 1.407 57.152 55.803 -0.096 0.000 0.875 16 Q CB 0.016 28.619 28.738 -0.225 0.000 0.910 16 Q HN 0.375 nan 8.270 nan 0.000 0.433 23 I N 1.747 122.307 120.570 -0.016 0.000 2.330 23 I HA 0.521 4.688 4.170 -0.004 0.000 0.289 23 I C -0.328 175.809 176.117 0.035 0.000 1.001 23 I CA -1.146 60.148 61.300 -0.010 0.000 1.193 23 I CB 1.732 39.633 38.000 -0.165 0.000 1.345 23 I HN 0.483 nan 8.210 nan 0.000 0.461 24 V N 5.382 125.345 119.914 0.082 0.000 2.465 24 V HA 0.387 4.505 4.120 -0.004 0.000 0.279 24 V C 0.897 177.072 176.094 0.134 0.000 1.045 24 V CA -0.651 61.715 62.300 0.110 0.000 0.938 24 V CB 1.320 33.226 31.823 0.139 0.000 0.986 24 V HN 0.882 nan 8.190 nan 0.000 0.467 25 G N 3.711 112.599 108.800 0.147 0.000 2.361 25 G HA2 0.459 4.416 3.960 -0.004 0.000 0.260 25 G HA3 0.459 4.416 3.960 -0.004 0.000 0.260 25 G C -0.635 174.363 174.900 0.164 0.000 1.261 25 G CA -0.102 45.146 45.100 0.245 0.000 0.897 25 G HN 0.565 nan 8.290 nan 0.000 0.499 26 V N 2.770 122.787 119.914 0.173 0.000 2.487 26 V HA 0.674 4.791 4.120 -0.004 0.000 0.298 26 V C 1.025 177.110 176.094 -0.015 0.000 1.028 26 V CA -0.168 62.168 62.300 0.059 0.000 0.860 26 V CB 1.330 33.219 31.823 0.111 0.000 0.991 26 V HN 0.932 nan 8.190 nan 0.000 0.427 27 G N 3.378 112.019 108.800 -0.265 0.000 2.504 27 G HA2 0.622 4.579 3.960 -0.004 0.000 0.257 27 G HA3 0.622 4.579 3.960 -0.004 0.000 0.257 27 G C -0.305 174.578 174.900 -0.029 0.000 1.451 27 G CA -0.175 44.810 45.100 -0.193 0.000 1.059 27 G HN 0.627 nan 8.290 nan 0.000 0.550 28 T N -1.696 112.847 114.554 -0.017 0.000 2.883 28 T HA 0.699 5.046 4.350 -0.004 0.000 0.301 28 T C 0.018 174.715 174.700 -0.005 0.000 1.158 28 T CA 0.649 62.755 62.100 0.009 0.000 1.007 28 T CB 1.674 70.567 68.868 0.040 0.000 1.186 28 T HN 2.059 nan 8.240 nan 0.000 0.499 29 G N 1.000 109.800 108.800 0.001 0.000 2.462 29 G HA2 0.013 3.970 3.960 -0.004 0.000 0.685 29 G HA3 0.013 3.970 3.960 -0.004 0.000 0.685 29 G C 0.821 175.723 174.900 0.003 0.000 1.295 29 G CA 0.428 45.529 45.100 0.002 0.000 0.941 29 G HN 1.312 nan 8.290 nan 0.000 0.554 30 S N -1.620 114.090 115.700 0.015 0.000 2.423 30 S HA -0.035 4.432 4.470 -0.004 0.000 0.231 30 S C 2.103 176.756 174.600 0.088 0.000 1.014 30 S CA 2.517 60.733 58.200 0.027 0.000 0.965 30 S CB -0.300 62.927 63.200 0.045 0.000 0.785 30 S HN 1.112 nan 8.310 nan 0.000 0.495 31 T N 2.358 116.967 114.554 0.090 0.000 2.852 31 T HA 0.280 4.628 4.350 -0.004 0.000 0.256 31 T C 2.260 177.038 174.700 0.130 0.000 1.038 31 T CA 1.002 63.188 62.100 0.144 0.000 1.141 31 T CB -0.761 68.141 68.868 0.057 0.000 0.869 31 T HN 0.584 nan 8.240 nan 0.000 0.439 32 A N 1.623 124.472 122.820 0.049 0.000 1.978 32 A HA 0.121 4.439 4.320 -0.004 0.000 0.220 32 A C 2.594 180.222 177.584 0.075 0.000 1.170 32 A CA 1.761 53.831 52.037 0.055 0.000 0.636 32 A CB -1.019 17.975 19.000 -0.010 0.000 0.810 32 A HN 0.500 nan 8.150 nan 0.000 0.448 33 A N -1.040 121.784 122.820 0.008 0.000 1.940 33 A HA -0.212 4.105 4.320 -0.004 0.000 0.219 33 A C 2.031 179.562 177.584 -0.089 0.000 1.176 33 A CA 1.599 53.591 52.037 -0.075 0.000 0.631 33 A CB -0.884 18.028 19.000 -0.146 0.000 0.814 33 A HN 0.682 nan 8.150 nan 0.000 0.446 34 H N -2.244 116.866 119.070 0.067 0.000 2.389 34 H HA -0.104 4.449 4.556 -0.004 0.000 0.299 34 H C 1.937 177.229 175.328 -0.059 0.000 1.081 34 H CA 1.702 57.812 56.048 0.104 0.000 1.345 34 H CB -0.470 29.417 29.762 0.209 0.000 1.393 34 H HN 0.602 nan 8.280 nan 0.000 0.520 35 F N 1.689 121.602 119.950 -0.062 0.000 2.171 35 F HA -0.147 4.378 4.527 -0.004 0.000 0.300 35 F C 2.311 177.948 175.800 -0.272 0.000 1.090 35 F CA 0.824 58.693 58.000 -0.217 0.000 1.293 35 F CB -0.673 38.232 39.000 -0.158 0.000 1.013 35 F HN -0.029 nan 8.300 nan 0.000 0.486 36 I N 0.114 120.475 120.570 -0.348 0.000 2.226 36 I HA -0.295 3.872 4.170 -0.004 0.000 0.245 36 I C 2.109 177.987 176.117 -0.398 0.000 1.100 36 I CA 1.421 62.472 61.300 -0.415 0.000 1.374 36 I CB -0.620 37.261 38.000 -0.198 0.000 1.057 36 I HN 0.059 nan 8.210 nan 0.000 0.413 37 D N 1.214 121.438 120.400 -0.293 0.000 2.104 37 D HA -0.195 4.442 4.640 -0.004 0.000 0.194 37 D C 2.276 178.244 176.300 -0.552 0.000 0.994 37 D CA 1.744 55.613 54.000 -0.218 0.000 0.830 37 D CB -0.212 40.641 40.800 0.088 0.000 0.959 37 D HN 0.369 nan 8.370 nan 0.000 0.452 38 A N 0.867 122.990 122.820 -1.161 0.000 1.883 38 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 38 A C 2.213 179.302 177.584 -0.825 0.000 1.186 38 A CA 1.097 52.121 52.037 -1.688 0.000 0.624 38 A CB -0.844 17.192 19.000 -1.608 0.000 0.822 38 A HN 0.219 nan 8.150 nan 0.000 0.444 39 L N 0.244 121.001 121.223 -0.777 0.000 2.127 39 L HA -0.077 4.260 4.340 -0.004 0.000 0.211 39 L C 2.462 179.132 176.870 -0.333 0.000 1.089 39 L CA 1.985 56.484 54.840 -0.569 0.000 0.757 39 L CB -1.015 40.606 42.059 -0.729 0.000 0.899 39 L HN 0.362 nan 8.230 nan 0.000 0.434 40 G N -1.562 107.057 108.800 -0.302 0.000 2.475 40 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.220 40 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.220 40 G C 0.955 175.794 174.900 -0.102 0.000 1.125 40 G CA 1.130 46.132 45.100 -0.162 0.000 0.755 40 G HN 0.532 nan 8.290 nan 0.000 0.565 44 G N 1.007 109.807 108.800 -0.001 0.000 3.088 44 G HA2 0.053 4.010 3.960 -0.004 0.000 0.217 44 G HA3 0.053 4.010 3.960 -0.004 0.000 0.217 44 G C 0.828 175.733 174.900 0.009 0.000 1.159 44 G CA 0.059 45.162 45.100 0.006 0.000 0.760 44 G HN 0.285 nan 8.290 nan 0.000 0.550 45 Q N -0.470 119.335 119.800 0.008 0.000 2.316 45 Q HA 0.300 4.638 4.340 -0.004 0.000 0.235 45 Q C 0.887 176.898 176.000 0.019 0.000 0.863 45 Q CA -0.053 55.757 55.803 0.012 0.000 0.939 45 Q CB 0.921 29.664 28.738 0.008 0.000 1.108 45 Q HN 0.680 nan 8.270 nan 0.000 0.522 46 I N -2.760 117.824 120.570 0.024 0.000 2.822 46 I HA 0.342 4.509 4.170 -0.004 0.000 0.312 46 I C 0.978 177.137 176.117 0.070 0.000 1.011 46 I CA -0.721 60.604 61.300 0.041 0.000 1.105 46 I CB 1.634 39.656 38.000 0.036 0.000 1.291 46 I HN -0.111 nan 8.210 nan 0.000 0.474 47 E N 2.033 122.290 120.200 0.095 0.000 2.122 47 E HA 0.256 4.604 4.350 -0.004 0.000 0.190 47 E C 0.781 177.570 176.600 0.315 0.000 0.977 47 E CA 0.881 57.375 56.400 0.158 0.000 0.820 47 E CB 0.267 30.031 29.700 0.106 0.000 0.770 47 E HN 1.034 nan 8.360 nan 0.000 0.462 48 G N -0.493 108.489 108.800 0.303 0.000 2.404 48 G HA2 0.459 4.416 3.960 -0.004 0.000 0.253 48 G HA3 0.459 4.416 3.960 -0.004 0.000 0.253 48 G C -1.606 173.467 174.900 0.288 0.000 1.253 48 G CA -0.352 44.983 45.100 0.391 0.000 0.917 48 G HN 0.405 nan 8.290 nan 0.000 0.480 49 A N -1.737 121.283 122.820 0.334 0.000 2.609 49 A HA 0.845 5.163 4.320 -0.004 0.000 0.291 49 A C -1.543 176.184 177.584 0.239 0.000 1.096 49 A CA -0.322 51.840 52.037 0.208 0.000 0.684 49 A CB 1.685 20.747 19.000 0.104 0.000 1.282 49 A HN 1.717 nan 8.150 nan 0.000 0.412 50 V N 1.034 121.049 119.914 0.169 0.000 2.448 50 V HA 0.688 4.805 4.120 -0.004 0.000 0.295 50 V C 0.219 176.394 176.094 0.135 0.000 1.025 50 V CA -0.356 62.032 62.300 0.146 0.000 0.859 50 V CB 1.612 33.504 31.823 0.115 0.000 0.988 50 V HN 0.974 nan 8.190 nan 0.000 0.431 51 S N 2.458 118.219 115.700 0.103 0.000 2.472 51 S HA 0.376 4.844 4.470 -0.004 0.000 0.303 51 S C 1.021 175.685 174.600 0.107 0.000 1.099 51 S CA 0.041 58.300 58.200 0.098 0.000 1.077 51 S CB 1.750 64.978 63.200 0.046 0.000 1.031 51 S HN 0.961 nan 8.310 nan 0.000 0.487 52 S N 2.405 118.192 115.700 0.145 0.000 2.593 52 S HA 0.267 4.735 4.470 -0.004 0.000 0.217 52 S C 0.403 175.058 174.600 0.093 0.000 0.966 52 S CA 0.190 58.476 58.200 0.143 0.000 0.914 52 S CB -0.535 62.812 63.200 0.245 0.000 0.776 52 S HN 1.098 nan 8.310 nan 0.000 0.523 53 S N -0.502 115.237 115.700 0.065 0.000 2.565 53 S HA 0.446 4.913 4.470 -0.004 0.000 0.269 53 S C -0.676 173.939 174.600 0.025 0.000 1.153 53 S CA -0.694 57.532 58.200 0.045 0.000 0.835 53 S CB 0.948 64.174 63.200 0.043 0.000 1.122 53 S HN -0.085 nan 8.310 nan 0.000 0.462 54 D N 1.456 121.867 120.400 0.017 0.000 2.178 54 D HA 0.021 4.659 4.640 -0.004 0.000 0.201 54 D C 2.134 178.433 176.300 -0.001 0.000 0.980 54 D CA 1.836 55.839 54.000 0.005 0.000 0.842 54 D CB -0.592 40.211 40.800 0.004 0.000 0.948 54 D HN 0.708 nan 8.370 nan 0.000 0.472 55 A N 0.394 123.216 122.820 0.003 0.000 1.898 55 A HA -0.136 4.182 4.320 -0.004 0.000 0.216 55 A C 2.432 180.009 177.584 -0.010 0.000 1.181 55 A CA 1.689 53.723 52.037 -0.004 0.000 0.620 55 A CB -0.525 18.475 19.000 0.000 0.000 0.819 55 A HN 0.155 nan 8.150 nan 0.000 0.442 56 S N -0.469 115.230 115.700 -0.003 0.000 2.382 56 S HA -0.120 4.347 4.470 -0.004 0.000 0.228 56 S C 2.041 176.629 174.600 -0.019 0.000 1.027 56 S CA 1.697 59.892 58.200 -0.009 0.000 0.991 56 S CB -0.513 62.693 63.200 0.011 0.000 0.823 56 S HN 0.694 nan 8.310 nan 0.000 0.469 57 T N 2.030 116.575 114.554 -0.015 0.000 2.684 57 T HA -0.176 4.171 4.350 -0.004 0.000 0.267 57 T C 1.905 176.579 174.700 -0.044 0.000 1.036 57 T CA 1.640 63.721 62.100 -0.033 0.000 1.148 57 T CB -0.363 68.487 68.868 -0.031 0.000 0.863 57 T HN 0.697 nan 8.240 nan 0.000 0.436 58 E N 1.125 121.305 120.200 -0.034 0.000 2.077 58 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 58 E C 2.236 178.812 176.600 -0.040 0.000 0.989 58 E CA 1.307 57.685 56.400 -0.035 0.000 0.800 58 E CB -0.161 29.524 29.700 -0.026 0.000 0.746 58 E HN 0.402 nan 8.360 nan 0.000 0.452 59 K N 0.366 120.741 120.400 -0.041 0.000 2.057 59 K HA -0.114 4.204 4.320 -0.004 0.000 0.206 59 K C 2.372 178.935 176.600 -0.062 0.000 1.050 59 K CA 1.120 57.377 56.287 -0.049 0.000 0.935 59 K CB -0.074 32.393 32.500 -0.054 0.000 0.715 59 K HN 0.192 nan 8.250 nan 0.000 0.439 60 L N 0.957 122.140 121.223 -0.066 0.000 2.017 60 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 60 L C 2.425 179.256 176.870 -0.066 0.000 1.073 60 L CA 1.583 56.377 54.840 -0.076 0.000 0.745 60 L CB -0.299 41.719 42.059 -0.069 0.000 0.894 60 L HN 0.141 nan 8.230 nan 0.000 0.432 61 K N -0.278 120.084 120.400 -0.064 0.000 2.103 61 K HA -0.179 4.139 4.320 -0.004 0.000 0.207 61 K C 2.297 178.871 176.600 -0.043 0.000 1.048 61 K CA 1.712 57.964 56.287 -0.059 0.000 0.930 61 K CB -0.255 32.206 32.500 -0.064 0.000 0.716 61 K HN 0.398 nan 8.250 nan 0.000 0.444 62 S N 0.984 116.660 115.700 -0.041 0.000 2.419 62 S HA -0.099 4.368 4.470 -0.004 0.000 0.233 62 S C 1.633 176.214 174.600 -0.031 0.000 1.016 62 S CA 0.895 59.076 58.200 -0.032 0.000 0.974 62 S CB -0.293 62.889 63.200 -0.030 0.000 0.786 62 S HN 0.231 nan 8.310 nan 0.000 0.492 63 L N 1.114 122.312 121.223 -0.042 0.000 2.653 63 L HA 0.390 4.727 4.340 -0.004 0.000 0.231 63 L C 1.573 178.421 176.870 -0.036 0.000 1.153 63 L CA 0.180 54.994 54.840 -0.042 0.000 0.933 63 L CB -0.454 41.565 42.059 -0.066 0.000 1.175 63 L HN 0.557 nan 8.230 nan 0.000 0.473 64 G N 1.104 109.887 108.800 -0.029 0.000 2.147 64 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.244 64 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.244 64 G C 0.077 174.971 174.900 -0.010 0.000 1.005 64 G CA -0.114 44.977 45.100 -0.017 0.000 0.713 64 G HN 0.339 nan 8.290 nan 0.000 0.515 65 I N 0.671 121.228 120.570 -0.022 0.000 2.321 65 I HA 0.312 4.479 4.170 -0.004 0.000 0.291 65 I C 0.741 176.859 176.117 0.001 0.000 0.998 65 I CA -1.191 60.106 61.300 -0.004 0.000 1.227 65 I CB 1.026 39.005 38.000 -0.034 0.000 1.368 65 I HN 0.242 nan 8.210 nan 0.000 0.466 66 H N 6.068 125.101 119.070 -0.061 0.000 2.886 66 H HA 0.273 4.826 4.556 -0.004 0.000 0.329 66 H C -0.977 174.263 175.328 -0.146 0.000 1.044 66 H CA 0.091 56.048 56.048 -0.152 0.000 1.456 66 H CB 0.772 30.385 29.762 -0.248 0.000 1.464 66 H HN 0.293 nan 8.280 nan 0.000 0.573 67 V N 7.595 127.035 119.914 -0.790 0.000 2.347 67 V HA 0.196 4.314 4.120 -0.004 0.000 0.280 67 V C -0.381 175.364 176.094 -0.580 0.000 1.021 67 V CA -0.503 61.535 62.300 -0.437 0.000 0.847 67 V CB 0.221 31.908 31.823 -0.227 0.000 0.990 67 V HN 0.592 nan 8.190 nan 0.000 0.444 68 F N 2.092 121.962 119.950 -0.132 0.000 2.377 68 F HA 0.434 4.958 4.527 -0.005 0.000 0.328 68 F C 0.873 176.662 175.800 -0.017 0.000 1.094 68 F CA -0.569 57.425 58.000 -0.010 0.000 1.093 68 F CB 0.783 39.831 39.000 0.081 0.000 1.214 68 F HN 0.425 nan 8.300 nan 0.000 0.518 69 D N 1.605 122.118 120.400 0.188 0.000 2.339 69 D HA 0.060 4.698 4.640 -0.004 0.000 0.245 69 D C 1.151 177.523 176.300 0.120 0.000 1.115 69 D CA -0.258 53.808 54.000 0.110 0.000 0.917 69 D CB 1.208 42.053 40.800 0.075 0.000 1.192 69 D HN 0.402 nan 8.370 nan 0.000 0.428 70 L N 2.892 124.157 121.223 0.070 0.000 2.127 70 L HA -0.235 4.103 4.340 -0.004 0.000 0.211 70 L C 1.585 178.476 176.870 0.035 0.000 1.089 70 L CA 1.706 56.572 54.840 0.043 0.000 0.757 70 L CB -0.689 41.378 42.059 0.014 0.000 0.899 70 L HN 0.430 nan 8.230 nan 0.000 0.434 71 N N -0.949 117.776 118.700 0.041 0.000 2.609 71 N HA -0.181 4.556 4.740 -0.004 0.000 0.190 71 N C 1.239 176.776 175.510 0.046 0.000 1.157 71 N CA 1.223 54.294 53.050 0.034 0.000 0.918 71 N CB -0.586 37.919 38.487 0.030 0.000 0.978 71 N HN 0.566 nan 8.380 nan 0.000 0.448 72 E N -0.343 119.902 120.200 0.075 0.000 2.474 72 E HA 0.067 4.414 4.350 -0.004 0.000 0.194 72 E C -0.011 176.598 176.600 0.015 0.000 1.041 72 E CA 0.011 56.466 56.400 0.091 0.000 0.874 72 E CB 0.556 30.393 29.700 0.228 0.000 0.914 72 E HN 0.411 nan 8.360 nan 0.000 0.498 73 V N -0.704 119.202 119.914 -0.013 0.000 2.914 73 V HA 0.325 4.442 4.120 -0.004 0.000 0.314 73 V C -0.334 175.741 176.094 -0.032 0.000 1.084 73 V CA -0.913 61.353 62.300 -0.057 0.000 0.963 73 V CB 1.964 33.729 31.823 -0.097 0.000 1.025 73 V HN -0.015 nan 8.190 nan 0.000 0.432 74 D N 0.539 120.918 120.400 -0.035 0.000 2.440 74 D HA 0.399 5.036 4.640 -0.004 0.000 0.216 74 D C 0.160 176.445 176.300 -0.025 0.000 1.150 74 D CA 0.101 54.087 54.000 -0.024 0.000 0.832 74 D CB 0.762 41.551 40.800 -0.018 0.000 0.992 74 D HN 0.654 nan 8.370 nan 0.000 0.502 75 S N -0.871 114.810 115.700 -0.032 0.000 2.565 75 S HA 0.606 5.073 4.470 -0.004 0.000 0.274 75 S C -2.222 172.361 174.600 -0.029 0.000 1.144 75 S CA -0.810 57.374 58.200 -0.026 0.000 0.849 75 S CB 0.744 63.932 63.200 -0.021 0.000 1.103 75 S HN 0.170 nan 8.310 nan 0.000 0.455 76 L N 2.482 123.697 121.223 -0.014 0.000 2.464 76 L HA 0.510 4.848 4.340 -0.004 0.000 0.266 76 L C 1.369 178.249 176.870 0.017 0.000 0.965 76 L CA -0.662 54.176 54.840 -0.002 0.000 0.833 76 L CB 2.015 44.080 42.059 0.010 0.000 1.296 76 L HN 0.916 nan 8.230 nan 0.000 0.405 77 G N 4.058 112.871 108.800 0.021 0.000 2.404 77 G HA2 0.004 3.962 3.960 -0.004 0.000 0.215 77 G HA3 0.004 3.962 3.960 -0.004 0.000 0.215 77 G C 0.471 175.399 174.900 0.047 0.000 1.174 77 G CA 0.857 45.977 45.100 0.034 0.000 0.780 77 G HN 0.575 nan 8.290 nan 0.000 0.537 78 I N -4.947 115.654 120.570 0.052 0.000 2.969 78 I HA 0.775 4.942 4.170 -0.004 0.000 0.307 78 I C -1.872 174.279 176.117 0.057 0.000 1.149 78 I CA -1.692 59.630 61.300 0.036 0.000 1.008 78 I CB 2.672 40.678 38.000 0.011 0.000 1.232 78 I HN -0.022 nan 8.210 nan 0.000 0.435 79 Y N 4.161 124.347 120.300 -0.190 0.000 2.354 79 Y HA 0.710 5.259 4.550 -0.003 0.000 0.330 79 Y C -1.786 173.803 175.900 -0.518 0.000 1.011 79 Y CA -0.855 57.064 58.100 -0.301 0.000 1.099 79 Y CB 1.827 40.090 38.460 -0.327 0.000 1.179 79 Y HN 0.472 nan 8.280 nan 0.000 0.442 80 V N 6.534 125.890 119.914 -0.930 0.000 2.384 80 V HA 0.518 4.636 4.120 -0.004 0.000 0.287 80 V C -0.868 174.604 176.094 -1.037 0.000 1.020 80 V CA -0.342 61.372 62.300 -0.977 0.000 0.850 80 V CB 1.351 32.428 31.823 -1.242 0.000 0.987 80 V HN 0.798 nan 8.190 nan 0.000 0.436 81 D N 2.428 122.316 120.400 -0.853 0.000 2.622 81 D HA 0.592 5.230 4.640 -0.004 0.000 0.255 81 D C 0.179 176.331 176.300 -0.247 0.000 1.246 81 D CA 0.056 53.715 54.000 -0.569 0.000 0.795 81 D CB 2.502 42.894 40.800 -0.680 0.000 1.369 81 D HN 0.619 nan 8.370 nan 0.000 0.425 82 G N -0.390 108.322 108.800 -0.147 0.000 2.510 82 G HA2 0.733 4.691 3.960 -0.004 0.000 0.280 82 G HA3 0.733 4.691 3.960 -0.004 0.000 0.280 82 G C -0.876 173.972 174.900 -0.087 0.000 1.386 82 G CA 0.165 45.211 45.100 -0.091 0.000 1.047 82 G HN 0.675 nan 8.290 nan 0.000 0.527 83 A N -1.866 120.877 122.820 -0.130 0.000 2.612 83 A HA 0.589 4.907 4.320 -0.004 0.000 0.293 83 A C 0.118 177.542 177.584 -0.267 0.000 1.075 83 A CA -0.327 51.587 52.037 -0.206 0.000 0.680 83 A CB 0.952 19.829 19.000 -0.204 0.000 1.279 83 A HN 0.406 nan 8.150 nan 0.000 0.411 84 D N 0.280 120.436 120.400 -0.406 0.000 2.213 84 D HA 0.083 4.720 4.640 -0.004 0.000 0.205 84 D C 0.038 176.063 176.300 -0.458 0.000 0.961 84 D CA 1.343 54.934 54.000 -0.681 0.000 0.853 84 D CB 0.539 40.450 40.800 -1.480 0.000 0.967 84 D HN 0.649 nan 8.370 nan 0.000 0.496 85 E N -0.284 119.736 120.200 -0.299 0.000 2.366 85 E HA 0.554 4.901 4.350 -0.004 0.000 0.278 85 E C -1.122 175.399 176.600 -0.131 0.000 0.923 85 E CA -0.535 55.770 56.400 -0.158 0.000 0.761 85 E CB 3.217 32.866 29.700 -0.085 0.000 1.231 85 E HN -0.095 nan 8.360 nan 0.000 0.443 86 I N 2.619 123.133 120.570 -0.093 0.000 2.569 86 I HA 0.318 4.485 4.170 -0.004 0.000 0.290 86 I C -1.249 174.836 176.117 -0.054 0.000 1.088 86 I CA -0.635 60.615 61.300 -0.084 0.000 1.047 86 I CB 1.376 39.319 38.000 -0.094 0.000 1.237 86 I HN 0.610 nan 8.210 nan 0.000 0.421 87 N N 4.754 123.431 118.700 -0.038 0.000 2.538 87 N HA 0.379 5.117 4.740 -0.004 0.000 0.292 87 N C 0.809 176.284 175.510 -0.059 0.000 1.262 87 N CA -0.139 52.894 53.050 -0.028 0.000 0.976 87 N CB 0.709 39.205 38.487 0.016 0.000 1.161 87 N HN 0.576 nan 8.380 nan 0.000 0.598 88 G N -2.020 106.708 108.800 -0.120 0.000 2.534 88 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.217 88 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.217 88 G C 0.431 175.178 174.900 -0.255 0.000 1.128 88 G CA 0.600 45.575 45.100 -0.207 0.000 0.784 88 G HN 0.579 nan 8.290 nan 0.000 0.542 94 K N 2.341 122.669 120.400 -0.120 0.000 2.466 94 K HA 0.787 5.104 4.320 -0.004 0.000 0.260 94 K C 0.382 176.995 176.600 0.022 0.000 1.011 94 K CA -0.213 55.971 56.287 -0.172 0.000 0.871 94 K CB 2.291 34.529 32.500 -0.437 0.000 1.404 94 K HN 0.876 nan 8.250 nan 0.000 0.450 95 G N -0.271 108.551 108.800 0.036 0.000 2.179 95 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.220 95 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.220 95 G C 0.865 175.848 174.900 0.139 0.000 0.990 95 G CA 0.262 45.429 45.100 0.112 0.000 0.646 95 G HN 0.786 nan 8.290 nan 0.000 0.517 96 G N 0.528 109.430 108.800 0.169 0.000 2.475 96 G HA2 0.316 4.274 3.960 -0.004 0.000 0.220 96 G HA3 0.316 4.274 3.960 -0.004 0.000 0.220 96 G C 1.158 176.163 174.900 0.175 0.000 1.125 96 G CA 1.564 46.849 45.100 0.308 0.000 0.755 96 G HN 1.476 nan 8.290 nan 0.000 0.565 100 L N 0.643 121.942 121.223 0.127 0.000 2.021 100 L HA -0.138 4.199 4.340 -0.004 0.000 0.215 100 L C 2.159 179.127 176.870 0.164 0.000 1.074 100 L CA 3.373 58.316 54.840 0.173 0.000 0.760 100 L CB -1.056 41.096 42.059 0.153 0.000 0.889 100 L HN 0.420 nan 8.230 nan 0.000 0.433 101 T N -0.833 113.782 114.554 0.101 0.000 2.737 101 T HA -0.198 4.150 4.350 -0.004 0.000 0.265 101 T C 2.024 176.756 174.700 0.053 0.000 1.038 101 T CA 1.595 63.733 62.100 0.062 0.000 1.144 101 T CB -0.204 68.688 68.868 0.040 0.000 0.866 101 T HN 0.320 nan 8.240 nan 0.000 0.434 102 R N 0.905 121.442 120.500 0.063 0.000 2.081 102 R HA -0.099 4.239 4.340 -0.004 0.000 0.235 102 R C 2.338 178.669 176.300 0.052 0.000 1.131 102 R CA 1.607 57.736 56.100 0.048 0.000 0.960 102 R CB -0.068 30.267 30.300 0.058 0.000 0.856 102 R HN 0.494 nan 8.270 nan 0.000 0.436 103 E N -0.070 120.210 120.200 0.133 0.000 2.077 103 E HA -0.227 4.120 4.350 -0.004 0.000 0.193 103 E C 1.912 178.630 176.600 0.196 0.000 0.989 103 E CA 1.303 57.828 56.400 0.208 0.000 0.800 103 E CB -0.010 29.899 29.700 0.349 0.000 0.746 103 E HN 0.240 nan 8.360 nan 0.000 0.452 104 K N 0.618 121.149 120.400 0.219 0.000 2.155 104 K HA -0.080 4.237 4.320 -0.004 0.000 0.203 104 K C 2.019 178.552 176.600 -0.113 0.000 1.052 104 K CA 0.691 56.960 56.287 -0.031 0.000 0.948 104 K CB 0.068 32.395 32.500 -0.289 0.000 0.728 104 K HN 0.059 nan 8.250 nan 0.000 0.448 105 I N 0.752 121.276 120.570 -0.077 0.000 2.202 105 I HA -0.274 3.893 4.170 -0.004 0.000 0.242 105 I C 2.056 178.094 176.117 -0.132 0.000 1.091 105 I CA 1.127 62.373 61.300 -0.090 0.000 1.368 105 I CB -0.152 37.816 38.000 -0.054 0.000 1.058 105 I HN 0.124 nan 8.210 nan 0.000 0.410 106 I N 0.849 121.301 120.570 -0.197 0.000 2.226 106 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 106 I C 2.750 178.605 176.117 -0.435 0.000 1.100 106 I CA 1.332 62.437 61.300 -0.324 0.000 1.374 106 I CB -0.499 37.245 38.000 -0.427 0.000 1.057 106 I HN 0.174 nan 8.210 nan 0.000 0.413 107 A N 0.633 123.161 122.820 -0.486 0.000 2.024 107 A HA -0.226 4.091 4.320 -0.004 0.000 0.220 107 A C 2.456 180.030 177.584 -0.017 0.000 1.164 107 A CA 2.086 54.025 52.037 -0.164 0.000 0.643 107 A CB -0.770 18.438 19.000 0.347 0.000 0.806 107 A HN 0.548 nan 8.150 nan 0.000 0.451 108 S N -0.980 114.676 115.700 -0.073 0.000 2.481 108 S HA -0.014 4.453 4.470 -0.004 0.000 0.231 108 S C 1.489 176.065 174.600 -0.041 0.000 0.996 108 S CA 1.222 59.389 58.200 -0.054 0.000 0.942 108 S CB -0.266 62.887 63.200 -0.079 0.000 0.768 108 S HN 0.235 nan 8.310 nan 0.000 0.520 109 V N 1.249 121.128 119.914 -0.057 0.000 2.825 109 V HA 0.376 4.494 4.120 -0.004 0.000 0.246 109 V C 1.548 177.631 176.094 -0.018 0.000 1.068 109 V CA 0.526 62.802 62.300 -0.039 0.000 1.088 109 V CB -0.822 30.972 31.823 -0.049 0.000 0.733 109 V HN 0.661 nan 8.190 nan 0.000 0.468 110 A N 0.460 123.270 122.820 -0.015 0.000 2.440 110 A HA 0.232 4.549 4.320 -0.004 0.000 0.251 110 A C 1.285 178.901 177.584 0.053 0.000 1.089 110 A CA -0.170 51.884 52.037 0.028 0.000 0.779 110 A CB 0.263 19.299 19.000 0.060 0.000 1.022 110 A HN 0.321 nan 8.150 nan 0.000 0.492 111 E N 1.139 121.369 120.200 0.049 0.000 2.072 111 E HA -0.079 4.268 4.350 -0.004 0.000 0.190 111 E C 0.445 177.091 176.600 0.077 0.000 0.982 111 E CA 1.167 57.598 56.400 0.053 0.000 0.803 111 E CB 0.081 29.805 29.700 0.041 0.000 0.755 111 E HN 0.633 nan 8.360 nan 0.000 0.453 112 K N 0.316 120.765 120.400 0.083 0.000 2.450 112 K HA 0.158 4.476 4.320 -0.004 0.000 0.257 112 K C -1.451 175.216 176.600 0.112 0.000 0.953 112 K CA -0.468 55.872 56.287 0.088 0.000 0.844 112 K CB 0.749 33.280 32.500 0.052 0.000 1.103 112 K HN -0.206 nan 8.250 nan 0.000 0.429 113 F N 6.592 126.556 119.950 0.023 0.000 2.404 113 F HA 0.404 4.928 4.527 -0.005 0.000 0.358 113 F C -0.598 175.151 175.800 -0.085 0.000 1.120 113 F CA -0.952 57.074 58.000 0.042 0.000 1.144 113 F CB 0.452 39.516 39.000 0.107 0.000 1.133 113 F HN 0.356 nan 8.300 nan 0.000 0.495 114 I N 7.175 127.693 120.570 -0.085 0.000 2.330 114 I HA 0.164 4.331 4.170 -0.004 0.000 0.286 114 I C -0.427 175.622 176.117 -0.115 0.000 1.025 114 I CA -0.651 60.546 61.300 -0.171 0.000 1.197 114 I CB 0.948 38.674 38.000 -0.456 0.000 1.358 114 I HN 0.545 nan 8.210 nan 0.000 0.467 115 C N 8.879 128.247 119.300 0.113 0.000 2.482 115 C HA 0.512 4.969 4.460 -0.004 0.000 0.378 115 C C 0.435 175.385 174.990 -0.066 0.000 1.284 115 C CA -0.632 58.446 59.018 0.099 0.000 1.826 115 C CB -1.199 26.604 27.740 0.104 0.000 2.473 115 C HN 0.696 nan 8.230 nan 0.000 0.562 116 I N 4.991 125.494 120.570 -0.112 0.000 2.354 116 I HA 0.846 5.013 4.170 -0.004 0.000 0.292 116 I C -0.105 175.975 176.117 -0.062 0.000 0.989 116 I CA -0.253 60.986 61.300 -0.102 0.000 1.188 116 I CB 1.228 39.144 38.000 -0.141 0.000 1.342 116 I HN 0.777 nan 8.210 nan 0.000 0.457 117 A N 3.949 126.743 122.820 -0.044 0.000 2.589 117 A HA 0.549 4.867 4.320 -0.004 0.000 0.296 117 A C -1.213 176.356 177.584 -0.025 0.000 1.062 117 A CA -0.772 51.243 52.037 -0.038 0.000 0.686 117 A CB 1.374 20.342 19.000 -0.054 0.000 1.282 117 A HN 0.938 nan 8.150 nan 0.000 0.404 118 D N 0.915 121.305 120.400 -0.018 0.000 2.377 118 D HA 0.481 5.119 4.640 -0.004 0.000 0.245 118 D C 1.221 177.510 176.300 -0.017 0.000 1.196 118 D CA 0.133 54.125 54.000 -0.013 0.000 0.962 118 D CB 1.033 41.830 40.800 -0.005 0.000 1.127 118 D HN 0.703 nan 8.370 nan 0.000 0.471 119 A N 0.649 123.461 122.820 -0.013 0.000 2.076 119 A HA -0.172 4.145 4.320 -0.004 0.000 0.220 119 A C 2.099 179.676 177.584 -0.013 0.000 1.160 119 A CA 1.776 53.805 52.037 -0.013 0.000 0.653 119 A CB -1.272 17.723 19.000 -0.009 0.000 0.801 119 A HN 0.657 nan 8.150 nan 0.000 0.455 120 S N -0.576 115.120 115.700 -0.008 0.000 2.469 120 S HA -0.109 4.358 4.470 -0.004 0.000 0.238 120 S C 1.496 176.089 174.600 -0.011 0.000 0.998 120 S CA 1.260 59.459 58.200 -0.002 0.000 0.957 120 S CB -0.162 63.043 63.200 0.008 0.000 0.764 120 S HN 0.410 nan 8.310 nan 0.000 0.514 121 K N 1.402 121.784 120.400 -0.030 0.000 2.418 121 K HA 0.219 4.536 4.320 -0.004 0.000 0.195 121 K C 0.549 177.120 176.600 -0.048 0.000 1.035 121 K CA 0.313 56.568 56.287 -0.054 0.000 1.003 121 K CB -0.342 32.111 32.500 -0.078 0.000 0.793 121 K HN 0.652 nan 8.250 nan 0.000 0.494 122 Q N 1.166 120.945 119.800 -0.034 0.000 2.296 122 Q HA 0.248 4.585 4.340 -0.004 0.000 0.262 122 Q C -0.123 175.864 176.000 -0.022 0.000 0.981 122 Q CA -0.393 55.391 55.803 -0.033 0.000 0.905 122 Q CB 1.273 29.993 28.738 -0.030 0.000 1.186 122 Q HN -0.025 nan 8.270 nan 0.000 0.399 123 V N -0.881 119.020 119.914 -0.022 0.000 3.078 123 V HA 0.353 4.471 4.120 -0.004 0.000 0.311 123 V C -0.229 175.857 176.094 -0.013 0.000 1.138 123 V CA -0.825 61.470 62.300 -0.008 0.000 1.007 123 V CB 2.217 34.043 31.823 0.005 0.000 1.045 123 V HN 0.599 nan 8.190 nan 0.000 0.432 124 D N 1.311 121.707 120.400 -0.006 0.000 2.162 124 D HA 0.238 4.876 4.640 -0.004 0.000 0.205 124 D C 0.536 176.843 176.300 0.011 0.000 0.964 124 D CA 1.751 55.745 54.000 -0.009 0.000 0.847 124 D CB 0.345 41.142 40.800 -0.005 0.000 0.988 124 D HN 0.605 nan 8.370 nan 0.000 0.480 125 I N 1.553 122.136 120.570 0.021 0.000 2.436 125 I HA 0.190 4.358 4.170 -0.004 0.000 0.289 125 I C -0.102 176.036 176.117 0.034 0.000 1.010 125 I CA -0.712 60.608 61.300 0.033 0.000 1.098 125 I CB 2.464 40.483 38.000 0.032 0.000 1.266 125 I HN -0.279 nan 8.210 nan 0.000 0.434 126 L N 5.288 126.533 121.223 0.038 0.000 2.439 126 L HA 0.403 4.740 4.340 -0.004 0.000 0.269 126 L C 1.222 178.120 176.870 0.046 0.000 1.179 126 L CA 0.536 55.400 54.840 0.039 0.000 0.828 126 L CB 0.576 42.657 42.059 0.037 0.000 1.106 126 L HN 1.026 nan 8.230 nan 0.000 0.467 127 G N 0.673 109.510 108.800 0.061 0.000 2.551 127 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.186 127 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.186 127 G C 1.063 175.996 174.900 0.054 0.000 1.002 127 G CA -0.414 44.721 45.100 0.057 0.000 0.723 127 G HN 0.485 nan 8.290 nan 0.000 0.481 128 K N -0.040 120.399 120.400 0.066 0.000 2.026 128 K HA 0.085 4.402 4.320 -0.004 0.000 0.208 128 K C 0.924 177.552 176.600 0.047 0.000 1.048 128 K CA 0.321 56.641 56.287 0.056 0.000 0.929 128 K CB -0.303 32.234 32.500 0.063 0.000 0.713 128 K HN 0.410 nan 8.250 nan 0.000 0.439 129 F N 3.357 123.284 119.950 -0.039 0.000 2.506 129 F HA 0.113 4.637 4.527 -0.005 0.000 0.371 129 F C -2.058 173.676 175.800 -0.110 0.000 1.078 129 F CA -2.712 55.250 58.000 -0.063 0.000 1.195 129 F CB 0.468 39.443 39.000 -0.043 0.000 1.099 129 F HN -0.078 nan 8.300 nan 0.000 0.548 130 P HA -0.000 nan 4.420 nan 0.000 0.268 130 P C -0.908 176.353 177.300 -0.066 0.000 1.204 130 P CA -0.188 62.665 63.100 -0.411 0.000 0.768 130 P CB 0.598 31.745 31.700 -0.923 0.000 0.842 131 L N 6.667 127.883 121.223 -0.011 0.000 2.313 131 L HA 0.413 4.750 4.340 -0.004 0.000 0.282 131 L C -2.482 174.432 176.870 0.073 0.000 1.092 131 L CA -2.249 52.639 54.840 0.080 0.000 0.831 131 L CB 0.148 42.244 42.059 0.062 0.000 1.159 131 L HN 0.233 nan 8.230 nan 0.000 0.442 132 P HA 0.244 nan 4.420 nan 0.000 0.276 132 P C -1.367 175.988 177.300 0.092 0.000 1.230 132 P CA -0.180 62.983 63.100 0.105 0.000 0.776 132 P CB 1.179 32.961 31.700 0.135 0.000 0.888 133 V N 2.795 122.755 119.914 0.078 0.000 2.482 133 V HA 0.268 4.385 4.120 -0.004 0.000 0.295 133 V C 0.093 176.224 176.094 0.062 0.000 1.026 133 V CA -0.696 61.642 62.300 0.063 0.000 0.856 133 V CB 1.496 33.347 31.823 0.048 0.000 1.001 133 V HN 0.504 nan 8.190 nan 0.000 0.424 134 E N 3.952 124.186 120.200 0.057 0.000 2.229 134 E HA 0.588 4.935 4.350 -0.004 0.000 0.283 134 E C -1.392 175.230 176.600 0.036 0.000 1.030 134 E CA -0.271 56.161 56.400 0.054 0.000 0.836 134 E CB 1.536 31.269 29.700 0.054 0.000 1.068 134 E HN 0.494 nan 8.360 nan 0.000 0.401 135 V N 5.613 125.547 119.914 0.033 0.000 2.709 135 V HA 0.250 4.368 4.120 -0.004 0.000 0.308 135 V C -0.047 176.053 176.094 0.010 0.000 1.062 135 V CA -1.039 61.269 62.300 0.013 0.000 0.901 135 V CB 1.795 33.617 31.823 -0.002 0.000 1.003 135 V HN 0.721 nan 8.190 nan 0.000 0.425 136 I N 5.217 125.788 120.570 0.002 0.000 2.683 136 I HA 0.125 4.292 4.170 -0.004 0.000 0.286 136 I C -1.734 174.378 176.117 -0.008 0.000 1.175 136 I CA -1.367 59.934 61.300 0.001 0.000 1.429 136 I CB 0.374 38.373 38.000 -0.003 0.000 1.371 136 I HN 0.430 nan 8.210 nan 0.000 0.569 140 R N 1.002 121.450 120.500 -0.088 0.000 2.097 140 R HA -0.160 4.177 4.340 -0.004 0.000 0.236 140 R C 1.862 178.092 176.300 -0.116 0.000 1.135 140 R CA 2.508 58.526 56.100 -0.137 0.000 0.934 140 R CB -0.236 29.909 30.300 -0.259 0.000 0.846 140 R HN 0.427 nan 8.270 nan 0.000 0.431 141 S N 0.198 115.837 115.700 -0.102 0.000 2.383 141 S HA -0.089 4.379 4.470 -0.004 0.000 0.227 141 S C 1.957 176.529 174.600 -0.048 0.000 1.026 141 S CA 1.033 59.189 58.200 -0.073 0.000 0.981 141 S CB -0.163 63.001 63.200 -0.059 0.000 0.818 141 S HN 0.579 nan 8.310 nan 0.000 0.472 142 A N 1.186 123.982 122.820 -0.041 0.000 1.877 142 A HA -0.044 4.273 4.320 -0.004 0.000 0.216 142 A C 2.324 179.893 177.584 -0.024 0.000 1.186 142 A CA 1.511 53.531 52.037 -0.028 0.000 0.620 142 A CB -0.889 18.096 19.000 -0.024 0.000 0.822 142 A HN 0.345 nan 8.150 nan 0.000 0.443 143 V N -0.172 119.725 119.914 -0.029 0.000 2.427 143 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 143 V C 3.018 179.103 176.094 -0.016 0.000 1.051 143 V CA 1.744 64.033 62.300 -0.020 0.000 1.048 143 V CB -1.163 30.649 31.823 -0.020 0.000 0.666 143 V HN 0.615 nan 8.190 nan 0.000 0.456 144 A N 0.119 122.923 122.820 -0.025 0.000 1.902 144 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 144 A C 2.381 179.960 177.584 -0.008 0.000 1.181 144 A CA 1.764 53.791 52.037 -0.016 0.000 0.623 144 A CB -0.481 18.501 19.000 -0.030 0.000 0.818 144 A HN 0.502 nan 8.150 nan 0.000 0.443 145 R N -1.199 119.293 120.500 -0.013 0.000 2.091 145 R HA -0.182 4.155 4.340 -0.004 0.000 0.238 145 R C 2.460 178.758 176.300 -0.004 0.000 1.136 145 R CA 1.662 57.757 56.100 -0.008 0.000 0.959 145 R CB -0.251 30.043 30.300 -0.010 0.000 0.856 145 R HN 0.610 nan 8.270 nan 0.000 0.437 146 Q N 1.038 120.836 119.800 -0.005 0.000 2.119 146 Q HA -0.044 4.293 4.340 -0.004 0.000 0.201 146 Q C 1.909 177.911 176.000 0.003 0.000 0.972 146 Q CA 1.342 57.144 55.803 -0.002 0.000 0.847 146 Q CB -0.104 28.632 28.738 -0.004 0.000 0.903 146 Q HN 0.327 nan 8.270 nan 0.000 0.433 147 L N -0.935 120.292 121.223 0.006 0.000 2.093 147 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 147 L C 2.208 179.088 176.870 0.016 0.000 1.085 147 L CA 0.639 55.487 54.840 0.014 0.000 0.755 147 L CB -0.455 41.617 42.059 0.020 0.000 0.904 147 L HN 0.089 nan 8.230 nan 0.000 0.435 148 V N 0.049 119.970 119.914 0.013 0.000 2.287 148 V HA -0.320 3.798 4.120 -0.004 0.000 0.248 148 V C 2.474 178.574 176.094 0.010 0.000 1.053 148 V CA 1.819 64.126 62.300 0.013 0.000 1.027 148 V CB -0.515 31.313 31.823 0.008 0.000 0.646 148 V HN 0.425 nan 8.190 nan 0.000 0.447 149 K N -0.312 120.092 120.400 0.006 0.000 2.147 149 K HA -0.081 4.236 4.320 -0.004 0.000 0.205 149 K C 1.808 178.411 176.600 0.006 0.000 1.049 149 K CA 1.160 57.450 56.287 0.005 0.000 0.936 149 K CB -0.225 32.276 32.500 0.002 0.000 0.722 149 K HN 0.397 nan 8.250 nan 0.000 0.446 150 L N -0.369 120.859 121.223 0.008 0.000 2.599 150 L HA 0.053 4.390 4.340 -0.004 0.000 0.230 150 L C 1.044 177.922 176.870 0.013 0.000 1.141 150 L CA 0.407 55.253 54.840 0.010 0.000 0.877 150 L CB 0.054 42.120 42.059 0.010 0.000 1.009 150 L HN 0.446 nan 8.230 nan 0.000 0.447 151 G N -0.495 108.314 108.800 0.015 0.000 2.148 151 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.203 151 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.203 151 G C 0.352 175.267 174.900 0.026 0.000 0.993 151 G CA -0.304 44.807 45.100 0.018 0.000 0.661 151 G HN 0.504 nan 8.290 nan 0.000 0.518 152 G N -0.935 107.882 108.800 0.030 0.000 2.552 152 G HA2 0.666 4.623 3.960 -0.004 0.000 0.324 152 G HA3 0.666 4.623 3.960 -0.004 0.000 0.324 152 G C -0.332 174.597 174.900 0.049 0.000 1.217 152 G CA -0.612 44.514 45.100 0.044 0.000 0.989 152 G HN 0.510 nan 8.290 nan 0.000 0.490 153 R N 1.277 121.821 120.500 0.074 0.000 2.312 153 R HA 0.354 4.692 4.340 -0.004 0.000 0.310 153 R C -2.537 173.824 176.300 0.102 0.000 1.064 153 R CA -1.709 54.430 56.100 0.065 0.000 0.983 153 R CB 1.712 32.039 30.300 0.045 0.000 1.139 153 R HN 0.302 nan 8.270 nan 0.000 0.536 154 P HA 0.084 nan 4.420 nan 0.000 0.276 154 P C -1.208 176.152 177.300 0.101 0.000 1.235 154 P CA -0.079 63.078 63.100 0.095 0.000 0.772 154 P CB 1.334 33.067 31.700 0.054 0.000 0.871 155 E N 3.046 123.339 120.200 0.155 0.000 2.185 155 E HA 0.195 4.543 4.350 -0.004 0.000 0.261 155 E C -1.179 175.538 176.600 0.195 0.000 0.879 155 E CA -0.919 55.564 56.400 0.137 0.000 0.756 155 E CB 0.549 30.308 29.700 0.099 0.000 1.152 155 E HN 0.245 nan 8.360 nan 0.000 0.416 156 Y N 4.207 124.526 120.300 0.031 0.000 2.632 156 Y HA 0.042 4.591 4.550 -0.002 0.000 0.329 156 Y C 0.046 175.965 175.900 0.030 0.000 1.174 156 Y CA -0.148 57.969 58.100 0.028 0.000 1.469 156 Y CB 0.420 38.890 38.460 0.017 0.000 1.242 156 Y HN 0.562 nan 8.280 nan 0.000 0.540 157 R N 6.435 127.026 120.500 0.151 0.000 2.441 157 R HA 0.064 4.401 4.340 -0.004 0.000 0.300 157 R C -0.327 175.842 176.300 -0.219 0.000 1.284 157 R CA -0.433 55.664 56.100 -0.006 0.000 1.069 157 R CB -0.055 30.275 30.300 0.051 0.000 1.087 157 R HN 0.650 nan 8.270 nan 0.000 0.519 158 Q N 1.775 121.399 119.800 -0.293 0.000 2.300 158 Q HA 0.045 4.383 4.340 -0.004 0.000 0.280 158 Q C 1.044 176.902 176.000 -0.237 0.000 1.033 158 Q CA 1.123 56.685 55.803 -0.402 0.000 0.903 158 Q CB 1.076 29.658 28.738 -0.259 0.000 1.195 158 Q HN 0.927 nan 8.270 nan 0.000 0.386 159 G N 1.444 110.100 108.800 -0.239 0.000 2.148 159 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.254 159 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.254 159 G C -0.071 174.787 174.900 -0.069 0.000 0.981 159 G CA 0.236 45.266 45.100 -0.118 0.000 0.670 159 G HN 0.425 nan 8.290 nan 0.000 0.528 160 V N -0.401 119.472 119.914 -0.068 0.000 2.680 160 V HA 0.830 4.947 4.120 -0.004 0.000 0.309 160 V C 0.027 176.132 176.094 0.019 0.000 1.052 160 V CA -0.546 61.745 62.300 -0.014 0.000 0.908 160 V CB 2.032 33.855 31.823 -0.000 0.000 1.001 160 V HN 0.593 nan 8.190 nan 0.000 0.431 161 V N 3.707 123.640 119.914 0.031 0.000 2.823 161 V HA 0.731 4.848 4.120 -0.004 0.000 0.312 161 V C 0.335 176.456 176.094 0.046 0.000 1.072 161 V CA 0.020 62.350 62.300 0.049 0.000 0.937 161 V CB 2.755 34.603 31.823 0.042 0.000 1.013 161 V HN 1.119 nan 8.190 nan 0.000 0.430 162 T N 1.430 116.015 114.554 0.052 0.000 2.788 162 T HA 0.212 4.559 4.350 -0.004 0.000 0.280 162 T C 0.995 175.718 174.700 0.039 0.000 0.984 162 T CA 0.336 62.465 62.100 0.048 0.000 0.972 162 T CB 0.793 69.692 68.868 0.052 0.000 1.039 162 T HN 0.858 nan 8.240 nan 0.000 0.530 163 D N 0.359 120.781 120.400 0.037 0.000 2.265 163 D HA -0.160 4.478 4.640 -0.004 0.000 0.208 163 D C 1.083 177.399 176.300 0.027 0.000 0.977 163 D CA 0.925 54.943 54.000 0.030 0.000 0.871 163 D CB -0.545 40.273 40.800 0.030 0.000 0.925 163 D HN 0.553 nan 8.370 nan 0.000 0.485 164 N N 0.045 118.763 118.700 0.029 0.000 2.336 164 N HA 0.151 4.889 4.740 -0.004 0.000 0.189 164 N C 1.295 176.820 175.510 0.026 0.000 1.113 164 N CA 0.803 53.868 53.050 0.025 0.000 0.858 164 N CB 0.826 39.328 38.487 0.024 0.000 0.970 164 N HN 0.474 nan 8.380 nan 0.000 0.471 165 G N 0.798 109.616 108.800 0.030 0.000 2.136 165 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.242 165 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.242 165 G C 0.016 174.939 174.900 0.039 0.000 0.989 165 G CA -0.222 44.897 45.100 0.032 0.000 0.682 165 G HN 0.289 nan 8.290 nan 0.000 0.522 166 N N -0.691 118.036 118.700 0.044 0.000 2.502 166 N HA 0.706 5.444 4.740 -0.004 0.000 0.280 166 N C 0.603 176.158 175.510 0.076 0.000 1.223 166 N CA 0.220 53.300 53.050 0.050 0.000 0.966 166 N CB 1.900 40.412 38.487 0.041 0.000 1.203 166 N HN 0.736 nan 8.380 nan 0.000 0.565 167 V N -2.072 117.896 119.914 0.091 0.000 3.093 167 V HA 0.668 4.785 4.120 -0.004 0.000 0.320 167 V C -0.045 176.128 176.094 0.132 0.000 1.093 167 V CA -0.777 61.617 62.300 0.155 0.000 1.016 167 V CB 1.211 33.176 31.823 0.237 0.000 1.096 167 V HN 0.439 nan 8.190 nan 0.000 0.452 168 I N 2.011 122.686 120.570 0.175 0.000 2.433 168 I HA 0.449 4.617 4.170 -0.004 0.000 0.292 168 I C -0.789 175.436 176.117 0.179 0.000 1.001 168 I CA -0.496 60.889 61.300 0.142 0.000 1.119 168 I CB 1.839 39.909 38.000 0.116 0.000 1.289 168 I HN 0.455 nan 8.210 nan 0.000 0.438 169 L N 5.513 126.809 121.223 0.122 0.000 2.272 169 L HA 0.412 4.750 4.340 -0.004 0.000 0.289 169 L C -0.600 176.330 176.870 0.101 0.000 1.032 169 L CA -0.632 54.279 54.840 0.119 0.000 0.810 169 L CB 1.071 43.172 42.059 0.070 0.000 1.205 169 L HN 0.482 nan 8.230 nan 0.000 0.422 170 D N 3.328 123.795 120.400 0.112 0.000 2.280 170 D HA 0.254 4.892 4.640 -0.004 0.000 0.243 170 D C -0.445 175.904 176.300 0.081 0.000 1.129 170 D CA -0.175 53.859 54.000 0.057 0.000 0.848 170 D CB 2.770 43.580 40.800 0.016 0.000 1.107 170 D HN 0.076 nan 8.370 nan 0.000 0.471 171 V N 4.380 124.301 119.914 0.012 0.000 2.350 171 V HA 0.146 4.263 4.120 -0.004 0.000 0.276 171 V C 0.447 176.533 176.094 -0.013 0.000 1.028 171 V CA -0.608 61.724 62.300 0.054 0.000 0.860 171 V CB 0.847 32.697 31.823 0.046 0.000 0.990 171 V HN 0.453 nan 8.190 nan 0.000 0.453 172 H N 2.725 121.795 119.070 0.000 0.000 2.496 172 H HA 0.660 5.213 4.556 -0.005 0.000 0.342 172 H C 0.713 176.043 175.328 0.002 0.000 1.170 172 H CA 0.462 56.504 56.048 -0.009 0.000 1.274 172 H CB 2.059 31.808 29.762 -0.021 0.000 1.538 172 H HN 0.954 nan 8.280 nan 0.000 0.542 176 I N 4.743 125.331 120.570 0.030 0.000 2.260 176 I HA 0.099 4.267 4.170 -0.004 0.000 0.297 176 I C 1.387 177.521 176.117 0.027 0.000 1.143 176 I CA 0.010 61.326 61.300 0.027 0.000 1.271 176 I CB 0.171 38.189 38.000 0.030 0.000 1.461 176 I HN 0.509 nan 8.210 nan 0.000 0.530 177 L N 3.340 124.576 121.223 0.022 0.000 2.313 177 L HA 0.050 4.387 4.340 -0.004 0.000 0.214 177 L C 0.670 177.546 176.870 0.009 0.000 1.119 177 L CA 0.891 55.745 54.840 0.022 0.000 0.809 177 L CB -0.156 41.913 42.059 0.017 0.000 0.933 177 L HN 0.573 nan 8.230 nan 0.000 0.449 178 D N -0.783 119.616 120.400 -0.001 0.000 2.405 178 D HA 0.196 4.834 4.640 -0.004 0.000 0.264 178 D C -1.932 174.358 176.300 -0.017 0.000 1.240 178 D CA -1.728 52.259 54.000 -0.022 0.000 0.893 178 D CB 1.342 42.128 40.800 -0.024 0.000 1.198 178 D HN -0.170 nan 8.370 nan 0.000 0.514 179 P HA -0.048 nan 4.420 nan 0.000 0.216 179 P C 1.782 179.075 177.300 -0.012 0.000 1.150 179 P CA 0.721 63.820 63.100 -0.002 0.000 0.837 179 P CB 0.544 32.250 31.700 0.010 0.000 0.786 180 I N -1.130 119.422 120.570 -0.029 0.000 2.179 180 I HA -0.201 3.967 4.170 -0.004 0.000 0.242 180 I C 1.522 177.624 176.117 -0.026 0.000 1.088 180 I CA 0.462 61.743 61.300 -0.032 0.000 1.357 180 I CB -0.858 37.116 38.000 -0.044 0.000 1.051 180 I HN -0.066 nan 8.210 nan 0.000 0.409 184 N N 1.461 120.148 118.700 -0.021 0.000 2.188 184 N HA -0.054 4.683 4.740 -0.004 0.000 0.184 184 N C 1.609 177.109 175.510 -0.016 0.000 1.018 184 N CA 1.635 54.672 53.050 -0.022 0.000 0.858 184 N CB -0.300 38.173 38.487 -0.022 0.000 0.989 184 N HN 0.312 nan 8.380 nan 0.000 0.426 185 A N 0.837 123.651 122.820 -0.011 0.000 1.930 185 A HA -0.007 4.311 4.320 -0.004 0.000 0.217 185 A C 2.273 179.854 177.584 -0.005 0.000 1.175 185 A CA 0.833 52.865 52.037 -0.007 0.000 0.627 185 A CB -0.501 18.496 19.000 -0.004 0.000 0.815 185 A HN 0.208 nan 8.150 nan 0.000 0.443 186 I N -0.287 120.281 120.570 -0.004 0.000 2.406 186 I HA -0.157 4.010 4.170 -0.004 0.000 0.249 186 I C 1.755 177.868 176.117 -0.006 0.000 1.122 186 I CA 0.681 61.981 61.300 -0.000 0.000 1.431 186 I CB -0.351 37.653 38.000 0.007 0.000 1.087 186 I HN 0.238 nan 8.210 nan 0.000 0.424 187 N N 1.269 119.961 118.700 -0.013 0.000 2.443 187 N HA -0.089 4.649 4.740 -0.004 0.000 0.184 187 N C 1.727 177.227 175.510 -0.017 0.000 1.037 187 N CA 1.217 54.255 53.050 -0.019 0.000 0.896 187 N CB -0.087 38.382 38.487 -0.030 0.000 0.959 187 N HN 0.333 nan 8.380 nan 0.000 0.442 188 A N 0.358 123.170 122.820 -0.014 0.000 2.119 188 A HA 0.085 4.403 4.320 -0.004 0.000 0.216 188 A C 1.004 178.582 177.584 -0.010 0.000 1.152 188 A CA 0.073 52.102 52.037 -0.013 0.000 0.708 188 A CB -0.166 18.827 19.000 -0.011 0.000 0.805 188 A HN 0.162 nan 8.150 nan 0.000 0.460 189 I N 1.548 122.113 120.570 -0.009 0.000 2.379 189 I HA 0.161 4.329 4.170 -0.004 0.000 0.290 189 I C -2.369 173.743 176.117 -0.009 0.000 1.063 189 I CA -1.975 59.320 61.300 -0.008 0.000 1.351 189 I CB 0.996 38.993 38.000 -0.006 0.000 1.410 189 I HN 0.010 nan 8.210 nan 0.000 0.505 190 P HA 0.082 nan 4.420 nan 0.000 0.265 190 P C 0.852 178.146 177.300 -0.010 0.000 1.193 190 P CA 0.580 63.675 63.100 -0.009 0.000 0.765 190 P CB 0.761 32.456 31.700 -0.009 0.000 0.823 191 G N 1.252 110.046 108.800 -0.009 0.000 2.254 191 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.225 191 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.225 191 G C 0.092 174.989 174.900 -0.006 0.000 1.003 191 G CA -0.223 44.872 45.100 -0.009 0.000 0.622 191 G HN 0.538 nan 8.290 nan 0.000 0.507 192 V N 1.860 121.771 119.914 -0.005 0.000 2.521 192 V HA 0.339 4.457 4.120 -0.004 0.000 0.286 192 V C 1.746 177.839 176.094 -0.001 0.000 1.034 192 V CA 0.479 62.779 62.300 -0.001 0.000 1.045 192 V CB 1.476 33.298 31.823 -0.001 0.000 0.974 192 V HN 0.204 nan 8.190 nan 0.000 0.480 193 V N 3.995 123.912 119.914 0.004 0.000 2.403 193 V HA 0.095 4.213 4.120 -0.004 0.000 0.239 193 V C 0.825 176.917 176.094 -0.003 0.000 1.041 193 V CA 1.294 63.595 62.300 0.002 0.000 1.051 193 V CB 0.174 32.003 31.823 0.010 0.000 0.704 193 V HN 0.917 nan 8.190 nan 0.000 0.472 194 T N -0.247 114.311 114.554 0.006 0.000 2.956 194 T HA 0.542 4.889 4.350 -0.004 0.000 0.312 194 T C -1.352 173.360 174.700 0.020 0.000 1.151 194 T CA -0.193 61.907 62.100 0.000 0.000 1.024 194 T CB 2.630 71.504 68.868 0.011 0.000 1.140 194 T HN 0.031 nan 8.240 nan 0.000 0.473 195 V N 1.915 121.835 119.914 0.009 0.000 2.513 195 V HA 0.744 4.862 4.120 -0.004 0.000 0.299 195 V C 0.956 177.096 176.094 0.077 0.000 1.035 195 V CA -0.231 62.092 62.300 0.038 0.000 0.889 195 V CB 1.569 33.406 31.823 0.023 0.000 0.988 195 V HN 1.093 nan 8.190 nan 0.000 0.440 196 G N 6.356 115.239 108.800 0.139 0.000 3.295 196 G HA2 0.171 4.129 3.960 -0.004 0.000 0.231 196 G HA3 0.171 4.129 3.960 -0.004 0.000 0.231 196 G C 0.139 175.213 174.900 0.290 0.000 1.277 196 G CA -0.139 45.114 45.100 0.254 0.000 1.013 196 G HN 0.552 nan 8.290 nan 0.000 0.509 197 L N 0.684 122.032 121.223 0.208 0.000 2.257 197 L HA 0.421 4.758 4.340 -0.004 0.000 0.290 197 L C -0.678 176.324 176.870 0.220 0.000 1.044 197 L CA -0.888 54.064 54.840 0.185 0.000 0.810 197 L CB 1.241 43.346 42.059 0.077 0.000 1.193 197 L HN 0.012 nan 8.230 nan 0.000 0.425 198 F N 3.215 123.130 119.950 -0.059 0.000 2.329 198 F HA 0.371 4.897 4.527 -0.002 0.000 0.362 198 F C 0.724 176.461 175.800 -0.105 0.000 1.113 198 F CA -0.323 57.621 58.000 -0.094 0.000 1.212 198 F CB 0.939 39.840 39.000 -0.164 0.000 1.509 198 F HN 0.515 nan 8.300 nan 0.000 0.546 199 A N 1.516 124.353 122.820 0.029 0.000 1.964 199 A HA 0.100 4.418 4.320 -0.004 0.000 0.198 199 A C 1.993 179.561 177.584 -0.026 0.000 1.599 199 A CA 0.101 52.139 52.037 0.002 0.000 0.968 199 A CB 0.100 19.100 19.000 0.000 0.000 1.029 199 A HN 0.392 nan 8.150 nan 0.000 0.508 200 N N 0.014 118.687 118.700 -0.045 0.000 2.244 200 N HA -0.073 4.664 4.740 -0.004 0.000 0.183 200 N C 0.659 176.143 175.510 -0.044 0.000 1.016 200 N CA 0.833 53.855 53.050 -0.047 0.000 0.866 200 N CB 0.023 38.475 38.487 -0.057 0.000 0.980 200 N HN 0.229 nan 8.380 nan 0.000 0.430 201 R N 1.070 121.537 120.500 -0.054 0.000 2.407 201 R HA 0.385 4.723 4.340 -0.004 0.000 0.298 201 R C -0.316 175.968 176.300 -0.026 0.000 1.166 201 R CA -0.264 55.816 56.100 -0.034 0.000 1.006 201 R CB 0.426 30.702 30.300 -0.039 0.000 1.145 201 R HN 0.050 nan 8.270 nan 0.000 0.538 202 G N 1.426 110.195 108.800 -0.052 0.000 2.736 202 G HA2 0.612 4.570 3.960 -0.004 0.000 0.229 202 G HA3 0.612 4.570 3.960 -0.004 0.000 0.229 202 G C -0.962 173.778 174.900 -0.267 0.000 1.380 202 G CA -0.325 44.693 45.100 -0.136 0.000 1.040 202 G HN 0.610 nan 8.290 nan 0.000 0.568 203 A N -0.819 121.814 122.820 -0.311 0.000 2.340 203 A HA 0.499 4.816 4.320 -0.004 0.000 0.268 203 A C 0.574 178.139 177.584 -0.031 0.000 1.100 203 A CA -0.247 51.656 52.037 -0.224 0.000 0.803 203 A CB 0.508 19.398 19.000 -0.182 0.000 1.043 203 A HN 0.517 nan 8.150 nan 0.000 0.488 204 D N 0.219 120.655 120.400 0.060 0.000 2.277 204 D HA 0.136 4.774 4.640 -0.004 0.000 0.209 204 D C -0.071 176.234 176.300 0.009 0.000 0.970 204 D CA 1.205 55.229 54.000 0.040 0.000 0.874 204 D CB 0.518 41.357 40.800 0.065 0.000 0.982 204 D HN 0.245 nan 8.370 nan 0.000 0.504 205 V N 0.586 120.489 119.914 -0.017 0.000 2.841 205 V HA 0.650 4.767 4.120 -0.004 0.000 0.310 205 V C -0.772 175.279 176.094 -0.071 0.000 1.090 205 V CA -1.070 61.186 62.300 -0.073 0.000 0.930 205 V CB 2.099 33.789 31.823 -0.221 0.000 1.014 205 V HN 0.076 nan 8.190 nan 0.000 0.425 206 A N 4.917 127.702 122.820 -0.058 0.000 2.343 206 A HA 0.908 5.225 4.320 -0.004 0.000 0.316 206 A C -1.075 176.478 177.584 -0.051 0.000 1.104 206 A CA -0.522 51.482 52.037 -0.054 0.000 0.768 206 A CB 1.032 20.006 19.000 -0.043 0.000 1.213 206 A HN 0.793 nan 8.150 nan 0.000 0.456 207 L N 4.098 125.286 121.223 -0.059 0.000 2.294 207 L HA 0.438 4.775 4.340 -0.004 0.000 0.283 207 L C -0.879 175.978 176.870 -0.022 0.000 1.015 207 L CA -0.527 54.297 54.840 -0.027 0.000 0.831 207 L CB 1.088 43.130 42.059 -0.028 0.000 1.217 207 L HN 0.495 nan 8.230 nan 0.000 0.420 208 I N 2.805 123.368 120.570 -0.011 0.000 2.339 208 I HA 0.318 4.485 4.170 -0.004 0.000 0.290 208 I C 0.803 176.917 176.117 -0.005 0.000 0.994 208 I CA -0.258 61.034 61.300 -0.014 0.000 1.191 208 I CB 1.553 39.542 38.000 -0.017 0.000 1.343 208 I HN 0.543 nan 8.210 nan 0.000 0.458 209 G N 4.672 113.468 108.800 -0.007 0.000 2.351 209 G HA2 0.482 4.439 3.960 -0.004 0.000 0.287 209 G HA3 0.482 4.439 3.960 -0.004 0.000 0.287 209 G C 0.139 175.035 174.900 -0.007 0.000 1.159 209 G CA -0.065 45.032 45.100 -0.005 0.000 0.929 209 G HN 0.708 nan 8.290 nan 0.000 0.435 210 T N 0.402 114.953 114.554 -0.006 0.000 2.901 210 T HA 0.603 4.951 4.350 -0.004 0.000 0.293 210 T C -1.969 172.727 174.700 -0.007 0.000 1.084 210 T CA -1.710 60.386 62.100 -0.006 0.000 1.008 210 T CB 2.540 71.405 68.868 -0.005 0.000 1.170 210 T HN 0.060 nan 8.240 nan 0.000 0.509 211 P HA 0.025 nan 4.420 nan 0.000 0.219 211 P C 0.511 177.807 177.300 -0.007 0.000 1.146 211 P CA 0.894 63.989 63.100 -0.008 0.000 0.808 211 P CB 0.021 31.717 31.700 -0.006 0.000 0.779 212 D N -1.257 119.140 120.400 -0.005 0.000 2.340 212 D HA 0.258 4.895 4.640 -0.004 0.000 0.220 212 D C 1.319 177.618 176.300 -0.002 0.000 1.039 212 D CA 0.750 54.748 54.000 -0.004 0.000 0.866 212 D CB 0.226 41.024 40.800 -0.003 0.000 0.913 212 D HN 0.152 nan 8.370 nan 0.000 0.523 213 G N -0.593 108.205 108.800 -0.002 0.000 2.353 213 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.615 213 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.615 213 G C -1.035 173.869 174.900 0.007 0.000 1.280 213 G CA -0.805 44.296 45.100 0.002 0.000 1.000 213 G HN 0.005 nan 8.290 nan 0.000 0.516 214 V N 1.283 121.206 119.914 0.016 0.000 2.461 214 V HA 0.485 4.602 4.120 -0.004 0.000 0.275 214 V C 0.823 176.931 176.094 0.023 0.000 1.047 214 V CA 0.062 62.376 62.300 0.022 0.000 0.955 214 V CB 1.369 33.216 31.823 0.040 0.000 0.988 214 V HN 0.803 nan 8.190 nan 0.000 0.471 215 K N 3.300 123.710 120.400 0.016 0.000 2.211 215 K HA 0.430 4.748 4.320 -0.004 0.000 0.275 215 K C -0.441 176.171 176.600 0.020 0.000 1.024 215 K CA -0.337 55.959 56.287 0.015 0.000 0.887 215 K CB 1.045 33.547 32.500 0.004 0.000 1.084 215 K HN 0.711 nan 8.250 nan 0.000 0.463 216 T N 5.395 119.968 114.554 0.032 0.000 2.749 216 T HA 0.420 4.768 4.350 -0.004 0.000 0.287 216 T C -0.241 174.475 174.700 0.027 0.000 0.970 216 T CA -0.460 61.667 62.100 0.044 0.000 0.980 216 T CB 0.280 69.197 68.868 0.083 0.000 0.924 216 T HN 0.453 nan 8.240 nan 0.000 0.456 217 I N 4.030 124.608 120.570 0.013 0.000 2.406 217 I HA 0.549 4.717 4.170 -0.004 0.000 0.290 217 I C 0.265 176.386 176.117 0.006 0.000 0.999 217 I CA -1.070 60.232 61.300 0.004 0.000 1.124 217 I CB 1.674 39.667 38.000 -0.012 0.000 1.289 217 I HN 0.391 nan 8.210 nan 0.000 0.441 218 V N 0.000 119.924 119.914 0.016 0.000 2.409 218 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 218 V CA 0.000 62.313 62.300 0.022 0.000 1.235 218 V CB 0.000 31.848 31.823 0.041 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556