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 2o70_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDINVVNALA YEDFVKLFGN VVEKCPLISA AIWSYRPFKD LADIEARISE DATA SEQUENCE FIHSLPDSGK EGILRCHPDL AGRDLQSGTL TPESQEEQSQ AGMTTLDSAE DATA SEQUENCE IVHMYRLNSE YKERFGFPFV ICARLNNKAD IVRQLSERLK NRRTAELECA DATA SEQUENCE IEEVKKICSL RLHSIVLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 D N 2.916 123.347 120.400 0.051 0.000 2.316 2 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 2 D C 0.555 176.912 176.300 0.094 0.000 1.171 2 D CA -0.196 53.841 54.000 0.061 0.000 0.856 2 D CB 1.280 42.112 40.800 0.052 0.000 1.090 2 D HN 0.699 nan 8.370 nan 0.000 0.476 3 I N 4.355 124.984 120.570 0.098 0.000 2.454 3 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 3 I C 1.500 177.706 176.117 0.147 0.000 1.156 3 I CA 1.244 62.627 61.300 0.138 0.000 1.433 3 I CB -0.188 37.887 38.000 0.126 0.000 1.082 3 I HN 0.443 nan 8.210 nan 0.000 0.432 4 N N -0.911 117.852 118.700 0.105 0.000 2.188 4 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 4 N C 1.825 177.401 175.510 0.110 0.000 1.018 4 N CA 1.346 54.451 53.050 0.091 0.000 0.858 4 N CB -0.074 38.450 38.487 0.061 0.000 0.989 4 N HN 0.183 nan 8.380 nan 0.000 0.426 5 V N 0.568 120.550 119.914 0.113 0.000 2.358 5 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 5 V C 2.198 178.404 176.094 0.187 0.000 1.047 5 V CA 1.184 63.556 62.300 0.121 0.000 1.035 5 V CB -0.376 31.501 31.823 0.091 0.000 0.658 5 V HN 0.146 nan 8.190 nan 0.000 0.452 6 V N 0.671 120.730 119.914 0.241 0.000 2.332 6 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 6 V C 2.277 178.640 176.094 0.448 0.000 1.055 6 V CA 2.139 64.677 62.300 0.397 0.000 1.038 6 V CB -0.871 31.218 31.823 0.443 0.000 0.651 6 V HN 0.563 nan 8.190 nan 0.000 0.450 7 N N 0.369 119.258 118.700 0.316 0.000 2.381 7 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 7 N C 1.585 177.183 175.510 0.147 0.000 1.025 7 N CA 1.408 54.581 53.050 0.206 0.000 0.888 7 N CB -0.242 38.304 38.487 0.099 0.000 0.965 7 N HN 0.531 nan 8.380 nan 0.000 0.438 8 A N 0.169 123.094 122.820 0.175 0.000 2.251 8 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 8 A C 0.826 178.538 177.584 0.214 0.000 1.187 8 A CA -0.216 51.910 52.037 0.150 0.000 0.823 8 A CB -0.090 18.974 19.000 0.108 0.000 0.846 8 A HN 0.127 nan 8.150 nan 0.000 0.486 9 L N 0.856 122.271 121.223 0.321 0.000 2.453 9 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 9 L C 1.005 178.125 176.870 0.417 0.000 1.182 9 L CA -0.505 54.546 54.840 0.351 0.000 0.858 9 L CB 0.660 43.005 42.059 0.478 0.000 1.120 9 L HN 0.324 nan 8.230 nan 0.000 0.474 10 A N 3.071 126.008 122.820 0.194 0.000 2.425 10 A HA 0.058 4.377 4.320 -0.000 0.000 0.242 10 A C 0.769 178.197 177.584 -0.259 0.000 1.077 10 A CA -0.037 52.008 52.037 0.015 0.000 0.781 10 A CB 0.002 18.901 19.000 -0.169 0.000 1.020 10 A HN 0.824 nan 8.150 nan 0.000 0.494 11 Y N -0.507 119.317 120.300 -0.792 0.000 2.207 11 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 11 Y C 1.663 177.265 175.900 -0.497 0.000 1.156 11 Y CA 1.754 59.018 58.100 -1.393 0.000 1.182 11 Y CB -0.542 36.754 38.460 -1.940 0.000 0.979 11 Y HN 0.763 nan 8.280 nan 0.000 0.521 12 E N 0.691 120.497 120.200 -0.657 0.000 2.085 12 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 12 E C 1.653 178.180 176.600 -0.121 0.000 0.994 12 E CA 1.444 57.672 56.400 -0.287 0.000 0.801 12 E CB -0.164 29.319 29.700 -0.362 0.000 0.743 12 E HN 0.616 nan 8.360 nan 0.000 0.453 13 D N -0.048 120.287 120.400 -0.110 0.000 2.183 13 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 13 D C 1.702 178.029 176.300 0.045 0.000 0.969 13 D CA 0.517 54.498 54.000 -0.032 0.000 0.842 13 D CB -0.204 40.589 40.800 -0.012 0.000 0.957 13 D HN 0.088 nan 8.370 nan 0.000 0.484 14 F N 1.740 121.687 119.950 -0.006 0.000 2.102 14 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 14 F C 2.247 178.134 175.800 0.146 0.000 1.105 14 F CA 1.110 59.213 58.000 0.172 0.000 1.239 14 F CB -0.077 39.080 39.000 0.261 0.000 0.991 14 F HN -0.243 nan 8.300 nan 0.000 0.474 15 V N 0.243 120.284 119.914 0.211 0.000 2.427 15 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 15 V C 2.255 178.346 176.094 -0.004 0.000 1.051 15 V CA 1.989 64.361 62.300 0.121 0.000 1.048 15 V CB -0.646 31.245 31.823 0.113 0.000 0.666 15 V HN 0.260 nan 8.190 nan 0.000 0.456 16 K N -0.364 120.010 120.400 -0.043 0.000 2.057 16 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 16 K C 2.079 178.578 176.600 -0.169 0.000 1.049 16 K CA 1.434 57.668 56.287 -0.088 0.000 0.931 16 K CB -0.301 32.148 32.500 -0.085 0.000 0.714 16 K HN 0.278 nan 8.250 nan 0.000 0.440 17 L N -0.352 120.702 121.223 -0.282 0.000 2.044 17 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 17 L C 1.286 177.771 176.870 -0.641 0.000 1.075 17 L CA 1.775 56.292 54.840 -0.539 0.000 0.747 17 L CB -0.071 41.504 42.059 -0.807 0.000 0.903 17 L HN 0.028 nan 8.230 nan 0.000 0.435 18 F N -0.910 118.855 119.950 -0.309 0.000 2.678 18 F HA 0.367 4.894 4.527 -0.000 0.000 0.305 18 F C 2.145 177.838 175.800 -0.178 0.000 1.090 18 F CA 0.211 58.024 58.000 -0.312 0.000 1.272 18 F CB -0.688 37.962 39.000 -0.584 0.000 1.060 18 F HN 0.060 nan 8.300 nan 0.000 0.576 19 G N -0.314 108.483 108.800 -0.005 0.000 2.498 19 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 19 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 19 G C 1.298 176.197 174.900 -0.001 0.000 1.119 19 G CA 0.565 45.673 45.100 0.012 0.000 0.766 19 G HN 0.385 nan 8.290 nan 0.000 0.552 20 N N 0.192 118.883 118.700 -0.015 0.000 2.235 20 N HA 0.042 4.782 4.740 -0.000 0.000 0.231 20 N C 2.049 177.550 175.510 -0.015 0.000 1.177 20 N CA 0.255 53.289 53.050 -0.026 0.000 0.874 20 N CB 0.783 39.244 38.487 -0.043 0.000 1.097 20 N HN 0.159 nan 8.380 nan 0.000 0.518 21 V N -1.602 118.322 119.914 0.017 0.000 2.759 21 V HA 0.088 4.208 4.120 -0.000 0.000 0.256 21 V C 0.699 176.801 176.094 0.014 0.000 1.080 21 V CA 0.841 63.157 62.300 0.027 0.000 1.101 21 V CB -0.294 31.563 31.823 0.056 0.000 0.698 21 V HN -0.115 nan 8.190 nan 0.000 0.477 22 V N 1.537 121.455 119.914 0.008 0.000 2.378 22 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 22 V C 0.017 176.073 176.094 -0.064 0.000 1.016 22 V CA -0.719 61.587 62.300 0.009 0.000 0.840 22 V CB 1.184 33.035 31.823 0.046 0.000 0.994 22 V HN 0.537 nan 8.190 nan 0.000 0.431 23 E N 5.204 125.289 120.200 -0.192 0.000 2.729 23 E HA -0.054 4.296 4.350 -0.000 0.000 0.246 23 E C 0.632 177.085 176.600 -0.245 0.000 0.984 23 E CA 0.704 56.908 56.400 -0.326 0.000 0.951 23 E CB -0.162 29.099 29.700 -0.730 0.000 0.914 23 E HN 0.581 nan 8.360 nan 0.000 0.509 24 K N 2.273 122.593 120.400 -0.133 0.000 3.088 24 K HA -0.220 4.100 4.320 -0.000 0.000 0.273 24 K C -0.834 175.745 176.600 -0.036 0.000 1.111 24 K CA 0.836 57.078 56.287 -0.074 0.000 0.803 24 K CB -2.265 30.192 32.500 -0.073 0.000 1.226 24 K HN 0.492 nan 8.250 nan 0.000 0.485 25 C N 0.591 119.876 119.300 -0.025 0.000 3.276 25 C HA 0.166 4.626 4.460 -0.000 0.000 0.226 25 C C -0.697 174.306 174.990 0.022 0.000 1.502 25 C CA -1.165 57.862 59.018 0.016 0.000 1.488 25 C CB 0.186 27.951 27.740 0.040 0.000 2.014 25 C HN 0.303 nan 8.230 nan 0.000 0.492 26 P HA -0.144 nan 4.420 nan 0.000 0.222 26 P C 1.669 178.986 177.300 0.028 0.000 1.147 26 P CA 0.888 64.004 63.100 0.026 0.000 0.790 26 P CB 0.244 31.956 31.700 0.020 0.000 0.780 27 L N -0.156 121.083 121.223 0.025 0.000 2.081 27 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 27 L C 2.361 179.177 176.870 -0.090 0.000 1.080 27 L CA 1.734 56.579 54.840 0.009 0.000 0.754 27 L CB -1.252 40.850 42.059 0.072 0.000 0.893 27 L HN -0.150 nan 8.230 nan 0.000 0.433 28 I N -0.832 119.697 120.570 -0.068 0.000 2.163 28 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 28 I C 2.616 178.650 176.117 -0.139 0.000 1.081 28 I CA 1.454 62.632 61.300 -0.203 0.000 1.353 28 I CB -0.589 37.409 38.000 -0.003 0.000 1.054 28 I HN 0.494 nan 8.210 nan 0.000 0.407 29 S N 1.536 117.254 115.700 0.030 0.000 2.368 29 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 29 S C 2.270 177.060 174.600 0.316 0.000 1.030 29 S CA 0.956 59.284 58.200 0.214 0.000 0.999 29 S CB -0.682 62.642 63.200 0.207 0.000 0.844 29 S HN 0.402 nan 8.310 nan 0.000 0.459 30 A N 2.172 125.084 122.820 0.155 0.000 1.908 30 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 30 A C 2.540 180.170 177.584 0.076 0.000 1.181 30 A CA 2.011 54.117 52.037 0.115 0.000 0.627 30 A CB -1.475 17.538 19.000 0.022 0.000 0.818 30 A HN 0.922 nan 8.150 nan 0.000 0.445 31 A N 0.550 123.326 122.820 -0.073 0.000 1.897 31 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 31 A C 2.103 179.720 177.584 0.055 0.000 1.181 31 A CA 1.315 53.273 52.037 -0.132 0.000 0.620 31 A CB -0.777 17.848 19.000 -0.625 0.000 0.821 31 A HN 0.990 nan 8.150 nan 0.000 0.443 32 I N -4.317 116.309 120.570 0.094 0.000 2.756 32 I HA -0.147 4.023 4.170 -0.000 0.000 0.262 32 I C 2.163 178.518 176.117 0.397 0.000 1.225 32 I CA 1.265 62.770 61.300 0.341 0.000 1.472 32 I CB -0.362 37.792 38.000 0.256 0.000 1.094 32 I HN 0.478 nan 8.210 nan 0.000 0.454 33 W N 2.305 123.595 121.300 -0.017 0.000 2.392 33 W HA -0.139 4.521 4.660 0.000 0.000 0.279 33 W C 2.410 178.799 176.519 -0.217 0.000 1.225 33 W CA 1.722 58.896 57.345 -0.285 0.000 1.233 33 W CB -0.136 29.103 29.460 -0.368 0.000 1.122 33 W HN 0.080 nan 8.180 nan 0.000 0.561 34 S N -0.667 114.976 115.700 -0.095 0.000 2.400 34 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 34 S C 1.011 175.249 174.600 -0.603 0.000 1.025 34 S CA 1.446 59.406 58.200 -0.401 0.000 0.993 34 S CB -0.583 62.340 63.200 -0.462 0.000 0.808 34 S HN 0.424 nan 8.310 nan 0.000 0.478 35 Y N 1.838 121.975 120.300 -0.272 0.000 2.466 35 Y HA 0.205 4.755 4.550 -0.000 0.000 0.272 35 Y C 1.094 176.619 175.900 -0.626 0.000 1.169 35 Y CA -0.576 57.338 58.100 -0.309 0.000 1.285 35 Y CB -0.252 38.138 38.460 -0.118 0.000 1.078 35 Y HN 0.181 nan 8.280 nan 0.000 0.523 36 R N 2.299 122.288 120.500 -0.850 0.000 2.756 36 R HA 0.126 4.466 4.340 -0.000 0.000 0.264 36 R C -2.483 173.428 176.300 -0.648 0.000 1.026 36 R CA -1.256 54.153 56.100 -1.151 0.000 1.121 36 R CB -0.625 29.022 30.300 -1.088 0.000 0.999 36 R HN -0.016 nan 8.270 nan 0.000 0.449 37 P HA 0.128 nan 4.420 nan 0.000 0.274 37 P C -1.042 175.914 177.300 -0.574 0.000 1.237 37 P CA -0.270 62.529 63.100 -0.501 0.000 0.793 37 P CB 0.409 31.980 31.700 -0.216 0.000 0.977 38 F N 0.351 120.283 119.950 -0.031 0.000 2.404 38 F HA 0.331 4.858 4.527 -0.000 0.000 0.339 38 F C 1.910 177.710 175.800 0.000 0.000 1.105 38 F CA -0.522 57.472 58.000 -0.009 0.000 1.087 38 F CB 1.155 40.162 39.000 0.010 0.000 1.143 38 F HN 0.194 nan 8.300 nan 0.000 0.491 39 K N 0.506 120.998 120.400 0.153 0.000 2.148 39 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 39 K C -0.489 176.171 176.600 0.099 0.000 1.050 39 K CA 1.290 57.630 56.287 0.088 0.000 0.942 39 K CB -0.192 32.342 32.500 0.057 0.000 0.724 39 K HN 0.803 nan 8.250 nan 0.000 0.446 40 D N -2.610 117.864 120.400 0.123 0.000 2.809 40 D HA -0.069 4.571 4.640 -0.000 0.000 0.336 40 D C 0.309 176.646 176.300 0.061 0.000 1.367 40 D CA -0.749 53.303 54.000 0.087 0.000 0.815 40 D CB 0.028 40.862 40.800 0.057 0.000 1.381 40 D HN -0.163 nan 8.370 nan 0.000 0.471 41 L N 0.789 122.029 121.223 0.029 0.000 2.042 41 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 41 L C 2.253 179.109 176.870 -0.023 0.000 1.076 41 L CA 2.942 57.774 54.840 -0.014 0.000 0.749 41 L CB -1.174 40.889 42.059 0.006 0.000 0.893 41 L HN 0.663 nan 8.230 nan 0.000 0.432 42 A N -0.939 121.885 122.820 0.007 0.000 1.948 42 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 42 A C 2.089 179.677 177.584 0.006 0.000 1.177 42 A CA 2.037 54.078 52.037 0.007 0.000 0.636 42 A CB -0.968 18.043 19.000 0.018 0.000 0.815 42 A HN 0.589 nan 8.150 nan 0.000 0.449 43 D N -0.215 120.204 120.400 0.031 0.000 2.117 43 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 43 D C 1.776 178.103 176.300 0.045 0.000 0.982 43 D CA 1.152 55.196 54.000 0.074 0.000 0.828 43 D CB -0.234 40.657 40.800 0.153 0.000 0.967 43 D HN 0.492 nan 8.370 nan 0.000 0.464 44 I N 0.730 121.241 120.570 -0.099 0.000 2.151 44 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 44 I C 2.295 178.304 176.117 -0.179 0.000 1.080 44 I CA 1.258 62.347 61.300 -0.351 0.000 1.339 44 I CB -0.340 37.314 38.000 -0.576 0.000 1.039 44 I HN 0.116 nan 8.210 nan 0.000 0.409 45 E N 0.859 120.993 120.200 -0.110 0.000 2.077 45 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 45 E C 2.357 178.944 176.600 -0.023 0.000 0.989 45 E CA 1.325 57.689 56.400 -0.059 0.000 0.800 45 E CB -0.174 29.506 29.700 -0.034 0.000 0.746 45 E HN 0.542 nan 8.360 nan 0.000 0.452 46 A N 1.810 124.624 122.820 -0.009 0.000 1.902 46 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 46 A C 2.094 179.681 177.584 0.005 0.000 1.181 46 A CA 1.089 53.130 52.037 0.006 0.000 0.623 46 A CB -0.282 18.724 19.000 0.008 0.000 0.818 46 A HN 0.030 nan 8.150 nan 0.000 0.443 47 R N -0.267 120.233 120.500 -0.000 0.000 2.081 47 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 47 R C 2.004 178.324 176.300 0.032 0.000 1.131 47 R CA 1.443 57.532 56.100 -0.019 0.000 0.960 47 R CB -1.017 29.318 30.300 0.058 0.000 0.856 47 R HN 0.655 nan 8.270 nan 0.000 0.436 48 I N 0.439 121.025 120.570 0.026 0.000 2.179 48 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 48 I C 2.648 178.825 176.117 0.100 0.000 1.088 48 I CA 1.495 62.832 61.300 0.061 0.000 1.357 48 I CB -0.356 37.647 38.000 0.004 0.000 1.051 48 I HN 0.147 nan 8.210 nan 0.000 0.409 49 S N 0.408 116.146 115.700 0.062 0.000 2.356 49 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 49 S C 1.922 176.609 174.600 0.145 0.000 1.032 49 S CA 1.749 59.994 58.200 0.075 0.000 1.005 49 S CB -0.236 63.017 63.200 0.089 0.000 0.867 49 S HN 0.429 nan 8.310 nan 0.000 0.449 50 E N -0.447 119.827 120.200 0.124 0.000 2.110 50 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 50 E C 1.730 178.401 176.600 0.120 0.000 0.988 50 E CA 1.338 57.803 56.400 0.107 0.000 0.804 50 E CB -0.271 29.431 29.700 0.002 0.000 0.745 50 E HN 0.657 nan 8.360 nan 0.000 0.458 51 F N 1.241 121.191 119.950 -0.000 0.000 2.102 51 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 51 F C 1.956 177.769 175.800 0.022 0.000 1.105 51 F CA 1.339 59.355 58.000 0.025 0.000 1.239 51 F CB -0.106 38.923 39.000 0.049 0.000 0.991 51 F HN -0.084 nan 8.300 nan 0.000 0.474 52 I N -0.425 120.191 120.570 0.077 0.000 2.208 52 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 52 I C 2.414 178.423 176.117 -0.179 0.000 1.097 52 I CA 1.413 62.662 61.300 -0.085 0.000 1.363 52 I CB -0.793 37.161 38.000 -0.078 0.000 1.051 52 I HN 0.219 nan 8.210 nan 0.000 0.413 53 H N 0.348 119.370 119.070 -0.079 0.000 2.456 53 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 53 H C 2.549 177.807 175.328 -0.116 0.000 1.079 53 H CA 1.788 57.785 56.048 -0.084 0.000 1.322 53 H CB -0.109 29.619 29.762 -0.056 0.000 1.388 53 H HN 0.408 nan 8.280 nan 0.000 0.538 54 S N 0.352 116.016 115.700 -0.059 0.000 2.481 54 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 54 S C 1.062 175.552 174.600 -0.183 0.000 0.996 54 S CA -0.111 58.014 58.200 -0.125 0.000 0.942 54 S CB -0.440 62.663 63.200 -0.162 0.000 0.768 54 S HN 0.121 nan 8.310 nan 0.000 0.520 55 L N 2.553 123.633 121.223 -0.238 0.000 2.417 55 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 55 L C -1.990 174.818 176.870 -0.105 0.000 1.158 55 L CA -2.270 52.449 54.840 -0.201 0.000 0.819 55 L CB -0.122 41.810 42.059 -0.212 0.000 1.112 55 L HN 0.086 nan 8.230 nan 0.000 0.458 56 P HA 0.002 nan 4.420 nan 0.000 0.269 56 P C -0.189 177.085 177.300 -0.042 0.000 1.217 56 P CA -0.250 62.824 63.100 -0.043 0.000 0.783 56 P CB 0.642 32.326 31.700 -0.027 0.000 0.898 57 D N 0.317 120.701 120.400 -0.026 0.000 2.158 57 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 57 D C 1.967 178.254 176.300 -0.022 0.000 0.995 57 D CA 2.036 56.021 54.000 -0.026 0.000 0.846 57 D CB -0.520 40.279 40.800 -0.001 0.000 0.941 57 D HN 0.454 nan 8.370 nan 0.000 0.456 58 S N -0.471 115.227 115.700 -0.003 0.000 2.383 58 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 58 S C 2.254 176.851 174.600 -0.005 0.000 1.030 58 S CA 1.394 59.600 58.200 0.010 0.000 1.002 58 S CB -0.933 62.279 63.200 0.020 0.000 0.829 58 S HN 0.272 nan 8.310 nan 0.000 0.467 59 G N 1.838 110.624 108.800 -0.023 0.000 2.408 59 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 59 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 59 G C 1.531 176.402 174.900 -0.047 0.000 1.150 59 G CA 0.710 45.792 45.100 -0.029 0.000 0.776 59 G HN 0.566 nan 8.290 nan 0.000 0.542 60 K N 0.420 120.771 120.400 -0.082 0.000 2.026 60 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 60 K C 2.446 178.942 176.600 -0.173 0.000 1.048 60 K CA 1.442 57.651 56.287 -0.131 0.000 0.929 60 K CB -0.166 32.239 32.500 -0.158 0.000 0.713 60 K HN 0.390 nan 8.250 nan 0.000 0.439 61 E N -0.015 120.097 120.200 -0.147 0.000 2.110 61 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 61 E C 2.188 178.765 176.600 -0.037 0.000 0.988 61 E CA 0.971 57.282 56.400 -0.148 0.000 0.804 61 E CB -0.196 29.525 29.700 0.035 0.000 0.745 61 E HN 0.453 nan 8.360 nan 0.000 0.458 62 G N 1.586 110.386 108.800 0.000 0.000 2.446 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 62 G C 1.609 176.536 174.900 0.045 0.000 1.168 62 G CA 0.734 45.855 45.100 0.036 0.000 0.771 62 G HN 0.123 nan 8.290 nan 0.000 0.551 63 I N 0.498 121.081 120.570 0.022 0.000 2.163 63 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 63 I C 2.763 178.958 176.117 0.131 0.000 1.085 63 I CA 0.897 62.238 61.300 0.067 0.000 1.347 63 I CB -0.246 37.773 38.000 0.033 0.000 1.044 63 I HN 0.147 nan 8.210 nan 0.000 0.408 64 L N 0.024 121.228 121.223 -0.032 0.000 2.042 64 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 64 L C 2.558 179.510 176.870 0.136 0.000 1.076 64 L CA 1.426 56.214 54.840 -0.086 0.000 0.749 64 L CB -0.662 41.199 42.059 -0.329 0.000 0.893 64 L HN 0.185 nan 8.230 nan 0.000 0.432 65 R N -0.982 119.602 120.500 0.140 0.000 2.285 65 R HA -0.069 4.270 4.340 -0.000 0.000 0.213 65 R C 2.066 178.455 176.300 0.149 0.000 1.068 65 R CA 0.723 56.924 56.100 0.168 0.000 1.004 65 R CB -0.418 29.970 30.300 0.147 0.000 0.873 65 R HN 0.404 nan 8.270 nan 0.000 0.467 66 C N -0.390 119.005 119.300 0.159 0.000 2.539 66 C HA 0.071 4.531 4.460 -0.000 0.000 0.268 66 C C 0.567 175.577 174.990 0.033 0.000 1.395 66 C CA -0.205 58.862 59.018 0.082 0.000 1.757 66 C CB -1.190 26.568 27.740 0.029 0.000 1.851 66 C HN 0.358 nan 8.230 nan 0.000 0.545 67 H N 1.256 120.340 119.070 0.024 0.000 2.487 67 H HA 0.343 4.899 4.556 -0.000 0.000 0.333 67 H C -2.054 173.294 175.328 0.034 0.000 1.114 67 H CA -1.177 54.880 56.048 0.015 0.000 1.310 67 H CB 0.312 30.069 29.762 -0.008 0.000 1.462 67 H HN 0.175 nan 8.280 nan 0.000 0.516 68 P HA 0.081 nan 4.420 nan 0.000 0.281 68 P C -0.526 176.839 177.300 0.109 0.000 1.249 68 P CA -0.606 62.551 63.100 0.096 0.000 0.810 68 P CB 1.156 32.890 31.700 0.057 0.000 1.008 69 D N 0.888 121.350 120.400 0.102 0.000 2.399 69 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 69 D C 0.409 176.762 176.300 0.089 0.000 1.133 69 D CA 0.126 54.188 54.000 0.102 0.000 0.890 69 D CB 0.236 41.095 40.800 0.098 0.000 1.201 69 D HN 0.251 nan 8.370 nan 0.000 0.432 70 L N 1.509 122.789 121.223 0.096 0.000 2.462 70 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 70 L C 1.316 178.225 176.870 0.065 0.000 1.166 70 L CA -0.017 54.871 54.840 0.080 0.000 0.880 70 L CB 0.225 42.344 42.059 0.100 0.000 1.142 70 L HN 0.643 nan 8.230 nan 0.000 0.473 71 A N 2.338 125.192 122.820 0.056 0.000 2.861 71 A HA -0.162 4.158 4.320 -0.000 0.000 0.261 71 A C 0.884 178.510 177.584 0.070 0.000 1.351 71 A CA 0.863 52.933 52.037 0.055 0.000 0.904 71 A CB -2.331 16.698 19.000 0.049 0.000 1.076 71 A HN 0.920 nan 8.150 nan 0.000 0.729 72 G N -1.648 107.198 108.800 0.077 0.000 2.543 72 G HA2 0.444 4.404 3.960 -0.000 0.000 0.267 72 G HA3 0.444 4.404 3.960 -0.000 0.000 0.267 72 G C 0.734 175.680 174.900 0.076 0.000 1.406 72 G CA 0.326 45.483 45.100 0.096 0.000 1.048 72 G HN 0.648 nan 8.290 nan 0.000 0.548 73 R N -0.639 119.909 120.500 0.081 0.000 2.096 73 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 73 R C 1.813 178.139 176.300 0.044 0.000 1.139 73 R CA 2.286 58.422 56.100 0.059 0.000 0.952 73 R CB -0.421 29.918 30.300 0.064 0.000 0.854 73 R HN 0.490 nan 8.270 nan 0.000 0.436 74 D N 0.539 120.966 120.400 0.045 0.000 2.144 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 74 D C 1.807 178.124 176.300 0.028 0.000 0.978 74 D CA 0.741 54.761 54.000 0.033 0.000 0.833 74 D CB -0.266 40.553 40.800 0.032 0.000 0.961 74 D HN 0.175 nan 8.370 nan 0.000 0.470 75 L N 1.051 122.294 121.223 0.033 0.000 1.976 75 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 75 L C 1.934 178.819 176.870 0.024 0.000 1.071 75 L CA 1.786 56.643 54.840 0.028 0.000 0.746 75 L CB -0.724 41.356 42.059 0.034 0.000 0.890 75 L HN -0.082 nan 8.230 nan 0.000 0.432 76 Q N -0.972 118.845 119.800 0.027 0.000 2.234 76 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 76 Q C 2.340 178.350 176.000 0.016 0.000 0.980 76 Q CA 1.604 57.419 55.803 0.021 0.000 0.869 76 Q CB -0.624 28.126 28.738 0.021 0.000 0.912 76 Q HN 0.623 nan 8.270 nan 0.000 0.436 77 S N -0.787 114.923 115.700 0.017 0.000 2.575 77 S HA 0.218 4.688 4.470 -0.000 0.000 0.215 77 S C 1.057 175.663 174.600 0.011 0.000 0.966 77 S CA 0.660 58.868 58.200 0.013 0.000 0.911 77 S CB -0.132 63.077 63.200 0.015 0.000 0.780 77 S HN 0.543 nan 8.310 nan 0.000 0.514 78 G N 1.662 110.469 108.800 0.011 0.000 2.273 78 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 78 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 78 G C 0.388 175.292 174.900 0.006 0.000 1.047 78 G CA 0.686 45.791 45.100 0.008 0.000 0.869 78 G HN 1.006 nan 8.290 nan 0.000 0.502 79 T N -1.979 112.580 114.554 0.009 0.000 3.266 79 T HA 0.616 4.966 4.350 -0.000 0.000 0.278 79 T C 0.813 175.516 174.700 0.005 0.000 1.010 79 T CA -0.446 61.657 62.100 0.006 0.000 0.909 79 T CB 0.437 69.311 68.868 0.009 0.000 1.122 79 T HN 0.403 nan 8.240 nan 0.000 0.536 80 L N 2.868 124.094 121.223 0.005 0.000 2.436 80 L HA 0.411 4.750 4.340 -0.000 0.000 0.265 80 L C 1.316 178.181 176.870 -0.009 0.000 1.168 80 L CA -0.906 53.935 54.840 0.000 0.000 0.815 80 L CB 0.609 42.671 42.059 0.005 0.000 1.109 80 L HN 0.343 nan 8.230 nan 0.000 0.462 81 T N -1.169 113.374 114.554 -0.018 0.000 2.855 81 T HA 0.047 4.396 4.350 -0.000 0.000 0.322 81 T C -1.830 172.858 174.700 -0.020 0.000 1.088 81 T CA -1.133 60.952 62.100 -0.024 0.000 1.104 81 T CB 0.506 69.351 68.868 -0.038 0.000 0.996 81 T HN 0.410 nan 8.240 nan 0.000 0.549 82 P HA -0.056 nan 4.420 nan 0.000 0.216 82 P C 1.282 178.572 177.300 -0.016 0.000 1.150 82 P CA 1.077 64.166 63.100 -0.019 0.000 0.837 82 P CB 0.043 31.728 31.700 -0.024 0.000 0.786 83 E N -0.579 119.609 120.200 -0.020 0.000 2.051 83 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 83 E C 2.218 178.813 176.600 -0.008 0.000 0.991 83 E CA 1.455 57.846 56.400 -0.015 0.000 0.799 83 E CB -1.015 28.674 29.700 -0.019 0.000 0.748 83 E HN 0.106 nan 8.360 nan 0.000 0.449 84 S N 0.501 116.194 115.700 -0.012 0.000 2.370 84 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 84 S C 1.996 176.599 174.600 0.004 0.000 1.033 84 S CA 1.503 59.702 58.200 -0.002 0.000 1.011 84 S CB -0.278 62.919 63.200 -0.005 0.000 0.852 84 S HN 0.197 nan 8.310 nan 0.000 0.457 85 Q N 1.491 121.291 119.800 0.001 0.000 2.061 85 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 85 Q C 1.799 177.802 176.000 0.005 0.000 0.984 85 Q CA 1.954 57.760 55.803 0.004 0.000 0.846 85 Q CB -0.378 28.360 28.738 0.001 0.000 0.902 85 Q HN 0.626 nan 8.270 nan 0.000 0.421 86 E N -0.178 120.023 120.200 0.002 0.000 2.077 86 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 86 E C 2.060 178.664 176.600 0.007 0.000 0.989 86 E CA 1.352 57.754 56.400 0.003 0.000 0.800 86 E CB -0.079 29.622 29.700 0.001 0.000 0.746 86 E HN 0.507 nan 8.360 nan 0.000 0.452 87 E N 0.808 121.012 120.200 0.007 0.000 2.047 87 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 87 E C 2.195 178.803 176.600 0.013 0.000 0.987 87 E CA 0.912 57.317 56.400 0.009 0.000 0.799 87 E CB 0.020 29.725 29.700 0.009 0.000 0.752 87 E HN 0.243 nan 8.360 nan 0.000 0.449 88 Q N 0.257 120.066 119.800 0.016 0.000 2.167 88 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 88 Q C 2.413 178.424 176.000 0.019 0.000 0.970 88 Q CA 1.542 57.358 55.803 0.021 0.000 0.855 88 Q CB -0.051 28.702 28.738 0.026 0.000 0.911 88 Q HN 0.267 nan 8.270 nan 0.000 0.438 89 S N 0.454 116.163 115.700 0.015 0.000 2.383 89 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 89 S C 1.966 176.573 174.600 0.012 0.000 1.026 89 S CA 1.156 59.364 58.200 0.013 0.000 0.981 89 S CB -0.296 62.910 63.200 0.010 0.000 0.818 89 S HN 0.351 nan 8.310 nan 0.000 0.472 90 Q N 1.376 121.182 119.800 0.011 0.000 2.124 90 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 90 Q C 2.003 178.010 176.000 0.011 0.000 0.977 90 Q CA 1.300 57.109 55.803 0.010 0.000 0.850 90 Q CB -0.467 28.276 28.738 0.007 0.000 0.901 90 Q HN 0.736 nan 8.270 nan 0.000 0.429 91 A N -0.539 122.289 122.820 0.014 0.000 2.238 91 A HA 0.275 4.595 4.320 -0.000 0.000 0.208 91 A C 1.370 178.966 177.584 0.020 0.000 1.177 91 A CA 0.806 52.853 52.037 0.018 0.000 0.804 91 A CB -0.333 18.680 19.000 0.022 0.000 0.823 91 A HN 0.628 nan 8.150 nan 0.000 0.482 92 G N -1.668 107.143 108.800 0.018 0.000 2.132 92 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 92 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 92 G C 0.708 175.621 174.900 0.022 0.000 0.989 92 G CA 0.450 45.561 45.100 0.019 0.000 0.676 92 G HN 0.215 nan 8.290 nan 0.000 0.522 93 M N 1.028 120.642 119.600 0.023 0.000 2.492 93 M HA 0.042 4.521 4.480 -0.000 0.000 0.262 93 M C 2.513 178.829 176.300 0.025 0.000 1.090 93 M CA 2.045 57.361 55.300 0.027 0.000 1.110 93 M CB -1.111 31.508 32.600 0.031 0.000 1.407 93 M HN 0.634 nan 8.290 nan 0.000 0.470 94 T N -4.565 110.002 114.554 0.021 0.000 3.081 94 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 94 T C 1.426 176.136 174.700 0.017 0.000 1.100 94 T CA 0.923 63.034 62.100 0.019 0.000 1.038 94 T CB -0.220 68.657 68.868 0.015 0.000 0.962 94 T HN 0.238 nan 8.240 nan 0.000 0.516 95 T N 1.465 116.030 114.554 0.018 0.000 3.228 95 T HA 0.446 4.796 4.350 -0.000 0.000 0.278 95 T C 0.202 174.914 174.700 0.020 0.000 1.014 95 T CA -0.602 61.508 62.100 0.017 0.000 0.904 95 T CB -0.673 68.204 68.868 0.015 0.000 1.110 95 T HN 0.350 nan 8.240 nan 0.000 0.541 96 L N 3.024 124.262 121.223 0.024 0.000 2.461 96 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 96 L C 0.846 177.732 176.870 0.027 0.000 1.197 96 L CA -0.638 54.220 54.840 0.030 0.000 0.836 96 L CB 0.316 42.398 42.059 0.038 0.000 1.105 96 L HN 0.444 nan 8.230 nan 0.000 0.477 97 D N 0.136 120.552 120.400 0.028 0.000 2.478 97 D HA 0.092 4.732 4.640 -0.000 0.000 0.269 97 D C 1.083 177.399 176.300 0.026 0.000 1.232 97 D CA -0.123 53.890 54.000 0.022 0.000 1.059 97 D CB 0.455 41.266 40.800 0.018 0.000 1.104 97 D HN 0.510 nan 8.370 nan 0.000 0.566 98 S N -0.865 114.846 115.700 0.018 0.000 2.368 98 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 98 S C 2.055 176.671 174.600 0.027 0.000 1.030 98 S CA 1.014 59.224 58.200 0.017 0.000 0.999 98 S CB -1.100 62.104 63.200 0.007 0.000 0.844 98 S HN 0.663 nan 8.310 nan 0.000 0.459 99 A N 1.902 124.737 122.820 0.026 0.000 1.898 99 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 99 A C 2.170 179.797 177.584 0.071 0.000 1.181 99 A CA 1.390 53.445 52.037 0.030 0.000 0.620 99 A CB -0.660 18.343 19.000 0.006 0.000 0.819 99 A HN 0.653 nan 8.150 nan 0.000 0.442 100 E N -0.355 119.891 120.200 0.076 0.000 2.106 100 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 100 E C 1.839 178.510 176.600 0.117 0.000 0.984 100 E CA 1.071 57.543 56.400 0.119 0.000 0.806 100 E CB -0.254 29.497 29.700 0.084 0.000 0.750 100 E HN 0.697 nan 8.360 nan 0.000 0.458 101 I N 0.549 121.168 120.570 0.082 0.000 2.202 101 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 101 I C 2.320 178.505 176.117 0.112 0.000 1.091 101 I CA 0.775 62.121 61.300 0.077 0.000 1.368 101 I CB -0.151 37.877 38.000 0.047 0.000 1.058 101 I HN -0.015 nan 8.210 nan 0.000 0.410 102 V N 0.297 120.275 119.914 0.106 0.000 2.343 102 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 102 V C 2.427 178.661 176.094 0.234 0.000 1.051 102 V CA 2.173 64.558 62.300 0.142 0.000 1.036 102 V CB -1.002 30.871 31.823 0.083 0.000 0.654 102 V HN 0.527 nan 8.190 nan 0.000 0.451 103 H N -0.828 118.286 119.070 0.072 0.000 2.290 103 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 103 H C 2.452 177.806 175.328 0.043 0.000 1.087 103 H CA 1.870 57.947 56.048 0.049 0.000 1.291 103 H CB 0.120 29.895 29.762 0.022 0.000 1.369 103 H HN 0.206 nan 8.280 nan 0.000 0.492 104 M N 0.043 119.651 119.600 0.012 0.000 2.108 104 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 104 M C 2.321 178.623 176.300 0.003 0.000 1.066 104 M CA 1.279 56.535 55.300 -0.072 0.000 1.107 104 M CB -1.351 31.242 32.600 -0.011 0.000 1.356 104 M HN 0.416 nan 8.290 nan 0.000 0.406 105 Y N 1.305 121.601 120.300 -0.006 0.000 2.128 105 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 105 Y C 2.425 178.332 175.900 0.011 0.000 1.154 105 Y CA 1.968 60.074 58.100 0.011 0.000 1.149 105 Y CB -0.284 38.191 38.460 0.024 0.000 0.976 105 Y HN 0.153 nan 8.280 nan 0.000 0.505 106 R N -0.079 120.434 120.500 0.022 0.000 2.081 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 106 R C 2.334 178.560 176.300 -0.123 0.000 1.131 106 R CA 1.782 57.848 56.100 -0.056 0.000 0.960 106 R CB -0.538 29.834 30.300 0.120 0.000 0.856 106 R HN 0.382 nan 8.270 nan 0.000 0.436 107 L N 0.778 121.927 121.223 -0.123 0.000 2.017 107 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 107 L C 2.101 178.885 176.870 -0.144 0.000 1.073 107 L CA 1.115 55.857 54.840 -0.164 0.000 0.745 107 L CB -0.537 41.343 42.059 -0.298 0.000 0.894 107 L HN 0.229 nan 8.230 nan 0.000 0.432 108 N N -0.582 118.021 118.700 -0.162 0.000 2.104 108 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 108 N C 2.083 177.549 175.510 -0.072 0.000 1.024 108 N CA 1.738 54.735 53.050 -0.088 0.000 0.853 108 N CB -0.266 38.180 38.487 -0.068 0.000 1.008 108 N HN 0.203 nan 8.380 nan 0.000 0.424 109 S N 0.933 116.486 115.700 -0.244 0.000 2.356 109 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 109 S C 1.687 176.217 174.600 -0.116 0.000 1.032 109 S CA 1.101 59.148 58.200 -0.254 0.000 1.005 109 S CB -0.057 62.864 63.200 -0.466 0.000 0.867 109 S HN 0.313 nan 8.310 nan 0.000 0.449 110 E N -0.822 119.323 120.200 -0.092 0.000 2.077 110 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 110 E C 1.883 178.457 176.600 -0.043 0.000 0.989 110 E CA 1.473 57.833 56.400 -0.067 0.000 0.800 110 E CB -0.342 29.329 29.700 -0.049 0.000 0.746 110 E HN 0.762 nan 8.360 nan 0.000 0.452 111 Y N 2.577 122.832 120.300 -0.075 0.000 2.114 111 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 111 Y C 2.412 178.328 175.900 0.027 0.000 1.143 111 Y CA 2.294 60.416 58.100 0.037 0.000 1.135 111 Y CB 0.011 38.529 38.460 0.097 0.000 0.980 111 Y HN -0.102 nan 8.280 nan 0.000 0.499 112 K N -0.286 120.236 120.400 0.203 0.000 2.211 112 K HA -0.204 4.116 4.320 -0.000 0.000 0.203 112 K C 1.839 178.386 176.600 -0.089 0.000 1.050 112 K CA 1.629 57.970 56.287 0.091 0.000 0.945 112 K CB -0.291 32.289 32.500 0.134 0.000 0.732 112 K HN 0.297 nan 8.250 nan 0.000 0.451 113 E N 2.066 122.198 120.200 -0.113 0.000 2.072 113 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 113 E C 2.192 178.636 176.600 -0.260 0.000 0.985 113 E CA 1.344 57.654 56.400 -0.151 0.000 0.801 113 E CB -0.055 29.570 29.700 -0.126 0.000 0.750 113 E HN 0.423 nan 8.360 nan 0.000 0.452 114 R N -1.372 118.882 120.500 -0.410 0.000 2.075 114 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 114 R C 1.433 177.250 176.300 -0.804 0.000 1.126 114 R CA 1.722 57.414 56.100 -0.680 0.000 0.963 114 R CB -0.267 29.433 30.300 -0.999 0.000 0.858 114 R HN 0.253 nan 8.270 nan 0.000 0.435 115 F N -0.987 118.609 119.950 -0.589 0.000 2.678 115 F HA 0.387 4.914 4.527 -0.000 0.000 0.291 115 F C 1.457 176.748 175.800 -0.848 0.000 1.123 115 F CA 0.507 57.989 58.000 -0.864 0.000 1.395 115 F CB 0.704 38.826 39.000 -1.463 0.000 1.121 115 F HN 0.304 nan 8.300 nan 0.000 0.592 116 G N 1.126 109.706 108.800 -0.366 0.000 2.160 116 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 116 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 116 G C -0.062 174.851 174.900 0.021 0.000 1.008 116 G CA 0.455 45.473 45.100 -0.136 0.000 0.724 116 G HN 0.466 nan 8.290 nan 0.000 0.514 117 F N -3.108 116.939 119.950 0.160 0.000 2.686 117 F HA 0.791 5.318 4.527 -0.000 0.000 0.311 117 F C -2.827 173.145 175.800 0.287 0.000 1.128 117 F CA -3.051 55.052 58.000 0.172 0.000 0.946 117 F CB 0.529 39.602 39.000 0.122 0.000 1.336 117 F HN -0.047 nan 8.300 nan 0.000 0.457 118 P HA 0.097 nan 4.420 nan 0.000 0.272 118 P C -0.820 176.702 177.300 0.371 0.000 1.223 118 P CA 0.044 63.366 63.100 0.371 0.000 0.784 118 P CB 0.430 32.265 31.700 0.224 0.000 0.923 119 F N 3.513 123.393 119.950 -0.117 0.000 2.533 119 F HA 0.200 4.727 4.527 -0.000 0.000 0.378 119 F C -0.589 175.052 175.800 -0.264 0.000 1.070 119 F CA 0.184 57.811 58.000 -0.622 0.000 1.172 119 F CB 0.113 38.546 39.000 -0.945 0.000 1.085 119 F HN -0.040 nan 8.300 nan 0.000 0.552 120 V N 8.913 128.334 119.914 -0.823 0.000 2.448 120 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 120 V C -0.218 175.352 176.094 -0.873 0.000 1.025 120 V CA -0.836 61.052 62.300 -0.687 0.000 0.859 120 V CB 1.482 32.964 31.823 -0.568 0.000 0.988 120 V HN 0.801 nan 8.190 nan 0.000 0.431 121 I N 3.295 123.495 120.570 -0.616 0.000 2.994 121 I HA 0.451 4.621 4.170 -0.000 0.000 0.306 121 I C -0.540 175.458 176.117 -0.199 0.000 1.195 121 I CA -0.588 60.458 61.300 -0.423 0.000 1.001 121 I CB 2.062 39.841 38.000 -0.369 0.000 1.244 121 I HN 0.728 nan 8.210 nan 0.000 0.437 122 C N 6.162 125.383 119.300 -0.132 0.000 2.428 122 C HA 0.457 4.917 4.460 -0.000 0.000 0.362 122 C C 1.662 176.626 174.990 -0.042 0.000 1.114 122 C CA 0.142 59.117 59.018 -0.072 0.000 1.473 122 C CB -1.023 26.680 27.740 -0.061 0.000 2.003 122 C HN 0.850 nan 8.230 nan 0.000 0.526 123 A N 5.210 128.014 122.820 -0.027 0.000 1.978 123 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 123 A C 2.325 179.908 177.584 -0.002 0.000 1.170 123 A CA 1.268 53.303 52.037 -0.003 0.000 0.636 123 A CB -0.321 18.684 19.000 0.008 0.000 0.810 123 A HN 0.899 nan 8.150 nan 0.000 0.448 124 R N -0.842 119.653 120.500 -0.009 0.000 2.285 124 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 124 R C 0.835 177.126 176.300 -0.015 0.000 1.068 124 R CA 0.742 56.836 56.100 -0.010 0.000 1.004 124 R CB -0.236 30.056 30.300 -0.013 0.000 0.873 124 R HN 0.502 nan 8.270 nan 0.000 0.467 125 L N -0.405 120.808 121.223 -0.017 0.000 2.693 125 L HA 0.198 4.538 4.340 -0.000 0.000 0.235 125 L C -0.600 176.267 176.870 -0.005 0.000 1.127 125 L CA -0.096 54.734 54.840 -0.017 0.000 0.914 125 L CB 0.186 42.231 42.059 -0.024 0.000 1.193 125 L HN 0.060 nan 8.230 nan 0.000 0.502 126 N N -0.165 118.536 118.700 0.002 0.000 2.235 126 N HA 0.275 5.015 4.740 -0.000 0.000 0.293 126 N C -0.927 174.594 175.510 0.017 0.000 1.083 126 N CA -0.762 52.296 53.050 0.014 0.000 0.801 126 N CB 1.311 39.814 38.487 0.027 0.000 1.559 126 N HN -0.003 nan 8.380 nan 0.000 0.472 127 N N -0.260 118.451 118.700 0.018 0.000 2.491 127 N HA 0.231 4.971 4.740 -0.000 0.000 0.279 127 N C 0.693 176.217 175.510 0.023 0.000 1.236 127 N CA -0.700 52.362 53.050 0.019 0.000 0.982 127 N CB 0.774 39.271 38.487 0.016 0.000 1.194 127 N HN 0.583 nan 8.380 nan 0.000 0.582 128 K N -1.576 118.837 120.400 0.022 0.000 2.097 128 K HA -0.082 4.237 4.320 -0.000 0.000 0.206 128 K C 1.558 178.169 176.600 0.018 0.000 1.049 128 K CA 1.390 57.690 56.287 0.021 0.000 0.933 128 K CB -0.523 31.991 32.500 0.023 0.000 0.717 128 K HN 0.481 nan 8.250 nan 0.000 0.442 129 A N 2.259 125.093 122.820 0.022 0.000 1.902 129 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 129 A C 1.674 179.269 177.584 0.019 0.000 1.181 129 A CA 1.817 53.869 52.037 0.023 0.000 0.623 129 A CB -0.527 18.488 19.000 0.024 0.000 0.818 129 A HN 0.370 nan 8.150 nan 0.000 0.443 130 D N 0.095 120.508 120.400 0.022 0.000 2.123 130 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 130 D C 1.831 178.152 176.300 0.035 0.000 0.992 130 D CA 1.227 55.244 54.000 0.028 0.000 0.833 130 D CB -0.350 40.468 40.800 0.030 0.000 0.954 130 D HN 0.532 nan 8.370 nan 0.000 0.455 131 I N 0.404 120.995 120.570 0.034 0.000 2.179 131 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 131 I C 2.435 178.510 176.117 -0.070 0.000 1.088 131 I CA 0.591 61.915 61.300 0.040 0.000 1.357 131 I CB -0.099 37.931 38.000 0.050 0.000 1.051 131 I HN -0.113 nan 8.210 nan 0.000 0.409 132 V N 0.780 120.647 119.914 -0.078 0.000 2.295 132 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 132 V C 2.615 178.657 176.094 -0.087 0.000 1.049 132 V CA 2.071 64.295 62.300 -0.126 0.000 1.024 132 V CB -0.819 30.974 31.823 -0.049 0.000 0.648 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 R N -0.458 120.027 120.500 -0.026 0.000 2.091 133 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 133 R C 2.405 178.705 176.300 0.000 0.000 1.136 133 R CA 1.621 57.720 56.100 -0.001 0.000 0.959 133 R CB -0.150 30.161 30.300 0.018 0.000 0.856 133 R HN 0.454 nan 8.270 nan 0.000 0.437 134 Q N 0.228 120.036 119.800 0.013 0.000 2.123 134 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 134 Q C 2.054 178.061 176.000 0.011 0.000 0.966 134 Q CA 0.694 56.548 55.803 0.085 0.000 0.845 134 Q CB -0.256 28.610 28.738 0.213 0.000 0.907 134 Q HN 0.261 nan 8.270 nan 0.000 0.439 135 L N 1.098 122.128 121.223 -0.321 0.000 2.042 135 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 135 L C 2.413 179.178 176.870 -0.174 0.000 1.076 135 L CA 2.282 56.736 54.840 -0.642 0.000 0.749 135 L CB -1.313 40.257 42.059 -0.815 0.000 0.893 135 L HN 0.282 nan 8.230 nan 0.000 0.432 136 S N -1.815 113.828 115.700 -0.096 0.000 2.371 136 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 136 S C 1.769 176.398 174.600 0.049 0.000 1.029 136 S CA 0.627 58.822 58.200 -0.008 0.000 0.978 136 S CB -0.272 62.926 63.200 -0.004 0.000 0.833 136 S HN 0.388 nan 8.310 nan 0.000 0.466 137 E N 1.798 122.031 120.200 0.056 0.000 2.047 137 E HA 0.001 4.350 4.350 -0.000 0.000 0.191 137 E C 2.362 179.042 176.600 0.133 0.000 0.987 137 E CA 0.968 57.417 56.400 0.082 0.000 0.799 137 E CB -0.370 29.373 29.700 0.072 0.000 0.752 137 E HN 0.605 nan 8.360 nan 0.000 0.449 138 R N 0.340 120.952 120.500 0.187 0.000 2.148 138 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 138 R C 2.378 178.907 176.300 0.382 0.000 1.103 138 R CA 0.319 56.580 56.100 0.269 0.000 0.983 138 R CB -0.325 30.190 30.300 0.358 0.000 0.874 138 R HN 0.048 nan 8.270 nan 0.000 0.451 139 L N 1.704 123.156 121.223 0.383 0.000 2.129 139 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 139 L C 1.459 178.469 176.870 0.234 0.000 1.087 139 L CA 1.824 56.879 54.840 0.359 0.000 0.757 139 L CB -0.100 42.067 42.059 0.179 0.000 0.896 139 L HN 0.006 nan 8.230 nan 0.000 0.434 140 K N -0.643 119.866 120.400 0.181 0.000 2.365 140 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 140 K C 0.391 177.081 176.600 0.150 0.000 1.045 140 K CA -0.081 56.277 56.287 0.119 0.000 0.962 140 K CB -0.248 32.302 32.500 0.084 0.000 0.759 140 K HN 0.335 nan 8.250 nan 0.000 0.469 141 N N 2.033 120.876 118.700 0.238 0.000 2.479 141 N HA 0.029 4.769 4.740 -0.000 0.000 0.257 141 N C -0.139 175.533 175.510 0.270 0.000 1.232 141 N CA 0.260 53.438 53.050 0.215 0.000 0.920 141 N CB 0.538 39.121 38.487 0.159 0.000 1.105 141 N HN 0.022 nan 8.380 nan 0.000 0.444 142 R N 1.309 121.913 120.500 0.173 0.000 2.679 142 R HA 0.054 4.394 4.340 -0.000 0.000 0.268 142 R C 1.465 177.924 176.300 0.265 0.000 1.044 142 R CA -0.074 56.127 56.100 0.168 0.000 1.105 142 R CB 0.825 31.183 30.300 0.097 0.000 0.989 142 R HN 0.497 nan 8.270 nan 0.000 0.447 143 R N 0.404 121.081 120.500 0.295 0.000 2.091 143 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 143 R C 2.262 178.690 176.300 0.214 0.000 1.136 143 R CA 2.317 58.633 56.100 0.359 0.000 0.959 143 R CB -0.426 30.027 30.300 0.255 0.000 0.856 143 R HN 0.834 nan 8.270 nan 0.000 0.437 144 T N -1.323 113.315 114.554 0.140 0.000 2.708 144 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 144 T C 2.094 176.833 174.700 0.066 0.000 1.037 144 T CA 1.183 63.338 62.100 0.091 0.000 1.146 144 T CB -0.326 68.581 68.868 0.065 0.000 0.865 144 T HN 0.262 nan 8.240 nan 0.000 0.435 145 A N 1.662 124.522 122.820 0.066 0.000 1.933 145 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 145 A C 2.316 179.910 177.584 0.015 0.000 1.175 145 A CA 1.926 53.988 52.037 0.041 0.000 0.628 145 A CB -0.833 18.197 19.000 0.051 0.000 0.814 145 A HN 0.554 nan 8.150 nan 0.000 0.444 146 E N -0.252 119.951 120.200 0.005 0.000 2.106 146 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 146 E C 1.754 178.327 176.600 -0.046 0.000 0.984 146 E CA 1.079 57.416 56.400 -0.104 0.000 0.806 146 E CB -0.403 28.979 29.700 -0.530 0.000 0.750 146 E HN 0.399 nan 8.360 nan 0.000 0.458 147 L N 1.081 122.314 121.223 0.018 0.000 2.046 147 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 147 L C 1.818 178.602 176.870 -0.143 0.000 1.077 147 L CA 1.972 56.747 54.840 -0.110 0.000 0.747 147 L CB -0.495 41.535 42.059 -0.048 0.000 0.896 147 L HN 0.168 nan 8.230 nan 0.000 0.432 148 E N -1.412 118.745 120.200 -0.072 0.000 2.051 148 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 148 E C 2.356 178.907 176.600 -0.080 0.000 0.991 148 E CA 1.438 57.798 56.400 -0.066 0.000 0.799 148 E CB -0.557 29.132 29.700 -0.018 0.000 0.748 148 E HN 0.679 nan 8.360 nan 0.000 0.449 149 C N 0.962 120.221 119.300 -0.067 0.000 2.413 149 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 149 C C 2.966 177.884 174.990 -0.120 0.000 1.236 149 C CA 1.343 60.319 59.018 -0.069 0.000 1.735 149 C CB -0.945 26.771 27.740 -0.040 0.000 2.031 149 C HN 0.504 nan 8.230 nan 0.000 0.474 150 A N 0.403 123.130 122.820 -0.156 0.000 1.902 150 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 150 A C 2.099 179.528 177.584 -0.259 0.000 1.181 150 A CA 1.832 53.727 52.037 -0.236 0.000 0.623 150 A CB -0.610 18.225 19.000 -0.275 0.000 0.818 150 A HN 0.583 nan 8.150 nan 0.000 0.443 151 I N 0.223 120.650 120.570 -0.239 0.000 2.286 151 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 151 I C 2.260 178.276 176.117 -0.168 0.000 1.115 151 I CA 1.222 62.391 61.300 -0.219 0.000 1.392 151 I CB -1.263 36.602 38.000 -0.225 0.000 1.065 151 I HN 0.360 nan 8.210 nan 0.000 0.418 152 E N 0.730 120.849 120.200 -0.135 0.000 2.110 152 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 152 E C 1.996 178.533 176.600 -0.105 0.000 0.988 152 E CA 0.906 57.248 56.400 -0.097 0.000 0.804 152 E CB -0.119 29.541 29.700 -0.066 0.000 0.745 152 E HN 0.479 nan 8.360 nan 0.000 0.458 153 E N 0.478 120.593 120.200 -0.143 0.000 2.106 153 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 153 E C 2.361 178.879 176.600 -0.137 0.000 0.984 153 E CA 0.395 56.703 56.400 -0.153 0.000 0.806 153 E CB -0.270 29.294 29.700 -0.226 0.000 0.750 153 E HN 0.090 nan 8.360 nan 0.000 0.458 154 V N 1.887 121.705 119.914 -0.160 0.000 2.287 154 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 154 V C 2.277 178.343 176.094 -0.046 0.000 1.053 154 V CA 1.840 64.080 62.300 -0.099 0.000 1.027 154 V CB -0.385 31.367 31.823 -0.117 0.000 0.646 154 V HN 0.241 nan 8.190 nan 0.000 0.447 155 K N -0.132 120.230 120.400 -0.063 0.000 2.147 155 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 155 K C 2.196 178.777 176.600 -0.031 0.000 1.049 155 K CA 1.311 57.573 56.287 -0.041 0.000 0.936 155 K CB -0.210 32.263 32.500 -0.046 0.000 0.722 155 K HN 0.472 nan 8.250 nan 0.000 0.446 156 K N 0.812 121.186 120.400 -0.043 0.000 2.025 156 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 156 K C 2.133 178.717 176.600 -0.027 0.000 1.049 156 K CA 1.203 57.468 56.287 -0.038 0.000 0.933 156 K CB -0.183 32.287 32.500 -0.049 0.000 0.714 156 K HN 0.073 nan 8.250 nan 0.000 0.438 157 I N 0.991 121.547 120.570 -0.024 0.000 2.163 157 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 157 I C 2.824 178.947 176.117 0.010 0.000 1.085 157 I CA 0.989 62.287 61.300 -0.003 0.000 1.347 157 I CB -0.379 37.635 38.000 0.023 0.000 1.044 157 I HN 0.367 nan 8.210 nan 0.000 0.408 158 C N -0.224 119.082 119.300 0.011 0.000 2.432 158 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 158 C C 3.327 178.326 174.990 0.014 0.000 1.249 158 C CA 1.651 60.678 59.018 0.014 0.000 1.725 158 C CB -0.806 26.939 27.740 0.007 0.000 2.028 158 C HN 0.567 nan 8.230 nan 0.000 0.477 159 S N -0.115 115.588 115.700 0.005 0.000 2.365 159 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 159 S C 1.788 176.412 174.600 0.040 0.000 1.039 159 S CA 1.999 60.207 58.200 0.013 0.000 1.033 159 S CB -0.391 62.807 63.200 -0.003 0.000 0.887 159 S HN 0.705 nan 8.310 nan 0.000 0.447 160 L N 0.437 121.672 121.223 0.020 0.000 2.156 160 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 160 L C 2.842 179.757 176.870 0.074 0.000 1.095 160 L CA 1.046 55.906 54.840 0.034 0.000 0.770 160 L CB -0.439 41.614 42.059 -0.009 0.000 0.914 160 L HN 0.266 nan 8.230 nan 0.000 0.439 161 R N 0.014 120.543 120.500 0.049 0.000 2.096 161 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 161 R C 2.303 178.645 176.300 0.070 0.000 1.127 161 R CA 1.097 57.226 56.100 0.048 0.000 0.968 161 R CB -0.337 29.981 30.300 0.029 0.000 0.861 161 R HN 0.299 nan 8.270 nan 0.000 0.440 162 L N -0.358 120.916 121.223 0.084 0.000 2.046 162 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 162 L C 2.758 179.691 176.870 0.105 0.000 1.077 162 L CA 1.347 56.250 54.840 0.105 0.000 0.747 162 L CB -0.657 41.437 42.059 0.058 0.000 0.896 162 L HN 0.368 nan 8.230 nan 0.000 0.432 163 H N -0.400 118.681 119.070 0.019 0.000 2.352 163 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 163 H C 2.339 177.673 175.328 0.009 0.000 1.097 163 H CA 1.913 57.969 56.048 0.013 0.000 1.311 163 H CB 0.355 30.120 29.762 0.005 0.000 1.377 163 H HN 0.255 nan 8.280 nan 0.000 0.504 164 S N 0.287 116.052 115.700 0.109 0.000 2.383 164 S HA -0.075 4.394 4.470 -0.000 0.000 0.227 164 S C 2.383 176.968 174.600 -0.024 0.000 1.026 164 S CA 0.908 59.132 58.200 0.041 0.000 0.981 164 S CB -0.081 63.148 63.200 0.050 0.000 0.818 164 S HN 0.350 nan 8.310 nan 0.000 0.472 165 I N 1.003 121.561 120.570 -0.020 0.000 2.226 165 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 165 I C 2.140 178.218 176.117 -0.066 0.000 1.100 165 I CA 0.868 62.132 61.300 -0.060 0.000 1.374 165 I CB -0.479 37.483 38.000 -0.063 0.000 1.057 165 I HN 0.143 nan 8.210 nan 0.000 0.413 166 V N 1.141 121.016 119.914 -0.065 0.000 2.332 166 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 166 V C 2.136 178.157 176.094 -0.121 0.000 1.055 166 V CA 1.707 63.949 62.300 -0.097 0.000 1.038 166 V CB -0.463 31.264 31.823 -0.160 0.000 0.651 166 V HN 0.412 nan 8.190 nan 0.000 0.450 167 L N 0.448 121.581 121.223 -0.149 0.000 2.591 167 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 167 L C 1.517 178.349 176.870 -0.063 0.000 1.133 167 L CA 0.015 54.790 54.840 -0.109 0.000 0.880 167 L CB -0.415 41.579 42.059 -0.108 0.000 1.033 167 L HN 0.474 nan 8.230 nan 0.000 0.450 168 S N 0.000 115.663 115.700 -0.062 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 168 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517