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 2o73_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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 D N 2.663 123.096 120.400 0.055 0.000 2.313 2 D HA 0.292 4.932 4.640 -0.000 0.000 0.239 2 D C 0.571 176.930 176.300 0.099 0.000 1.142 2 D CA -0.260 53.778 54.000 0.065 0.000 0.847 2 D CB 1.289 42.121 40.800 0.055 0.000 1.082 2 D HN 0.675 nan 8.370 nan 0.000 0.480 3 I N 4.415 125.047 120.570 0.103 0.000 2.454 3 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 3 I C 1.494 177.701 176.117 0.150 0.000 1.156 3 I CA 1.339 62.725 61.300 0.143 0.000 1.433 3 I CB -0.250 37.827 38.000 0.128 0.000 1.082 3 I HN 0.454 nan 8.210 nan 0.000 0.432 4 N N -0.873 117.890 118.700 0.106 0.000 2.166 4 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 4 N C 1.841 177.416 175.510 0.108 0.000 1.019 4 N CA 1.405 54.510 53.050 0.090 0.000 0.856 4 N CB -0.118 38.405 38.487 0.060 0.000 0.993 4 N HN 0.194 nan 8.380 nan 0.000 0.426 5 V N 0.612 120.593 119.914 0.113 0.000 2.358 5 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 5 V C 2.205 178.414 176.094 0.191 0.000 1.047 5 V CA 1.215 63.588 62.300 0.122 0.000 1.035 5 V CB -0.376 31.503 31.823 0.092 0.000 0.658 5 V HN 0.152 nan 8.190 nan 0.000 0.452 6 V N 0.640 120.702 119.914 0.246 0.000 2.343 6 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 6 V C 2.271 178.635 176.094 0.449 0.000 1.051 6 V CA 2.089 64.632 62.300 0.406 0.000 1.036 6 V CB -0.863 31.238 31.823 0.464 0.000 0.654 6 V HN 0.565 nan 8.190 nan 0.000 0.451 7 N N 0.408 119.291 118.700 0.305 0.000 2.381 7 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 7 N C 1.624 177.210 175.510 0.127 0.000 1.025 7 N CA 1.427 54.584 53.050 0.179 0.000 0.888 7 N CB -0.239 38.291 38.487 0.071 0.000 0.965 7 N HN 0.530 nan 8.380 nan 0.000 0.438 8 A N 0.287 123.206 122.820 0.165 0.000 2.178 8 A HA 0.174 4.494 4.320 -0.000 0.000 0.211 8 A C 0.876 178.585 177.584 0.207 0.000 1.157 8 A CA -0.194 51.927 52.037 0.139 0.000 0.780 8 A CB -0.107 18.955 19.000 0.103 0.000 0.828 8 A HN 0.135 nan 8.150 nan 0.000 0.476 9 L N 0.904 122.315 121.223 0.314 0.000 2.490 9 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 9 L C 0.995 178.133 176.870 0.447 0.000 1.201 9 L CA -0.462 54.594 54.840 0.361 0.000 0.869 9 L CB 0.508 42.864 42.059 0.495 0.000 1.123 9 L HN 0.331 nan 8.230 nan 0.000 0.484 10 A N 3.239 126.198 122.820 0.231 0.000 2.406 10 A HA 0.102 4.421 4.320 -0.000 0.000 0.243 10 A C 0.757 178.239 177.584 -0.171 0.000 1.082 10 A CA -0.106 51.983 52.037 0.085 0.000 0.786 10 A CB 0.053 18.975 19.000 -0.130 0.000 1.029 10 A HN 0.814 nan 8.150 nan 0.000 0.495 11 Y N -0.754 119.121 120.300 -0.709 0.000 2.207 11 Y HA -0.173 4.377 4.550 -0.000 0.000 0.287 11 Y C 1.672 177.297 175.900 -0.458 0.000 1.156 11 Y CA 1.744 59.059 58.100 -1.309 0.000 1.182 11 Y CB -0.572 36.776 38.460 -1.853 0.000 0.979 11 Y HN 0.760 nan 8.280 nan 0.000 0.521 12 E N 0.718 120.576 120.200 -0.570 0.000 2.077 12 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 12 E C 1.676 178.217 176.600 -0.098 0.000 0.989 12 E CA 1.443 57.698 56.400 -0.243 0.000 0.800 12 E CB -0.153 29.350 29.700 -0.328 0.000 0.746 12 E HN 0.600 nan 8.360 nan 0.000 0.452 13 D N 0.087 120.435 120.400 -0.086 0.000 2.149 13 D HA -0.131 4.508 4.640 -0.000 0.000 0.201 13 D C 1.727 178.068 176.300 0.068 0.000 0.972 13 D CA 0.584 54.578 54.000 -0.011 0.000 0.835 13 D CB -0.317 40.487 40.800 0.007 0.000 0.966 13 D HN 0.086 nan 8.370 nan 0.000 0.476 14 F N 1.863 121.833 119.950 0.033 0.000 2.095 14 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 14 F C 2.265 178.177 175.800 0.186 0.000 1.104 14 F CA 1.226 59.356 58.000 0.216 0.000 1.232 14 F CB -0.171 39.022 39.000 0.321 0.000 0.987 14 F HN -0.232 nan 8.300 nan 0.000 0.475 15 V N 0.360 120.417 119.914 0.238 0.000 2.427 15 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 15 V C 2.303 178.397 176.094 0.000 0.000 1.051 15 V CA 2.098 64.476 62.300 0.131 0.000 1.048 15 V CB -0.695 31.196 31.823 0.115 0.000 0.666 15 V HN 0.275 nan 8.190 nan 0.000 0.456 16 K N -0.360 120.020 120.400 -0.034 0.000 2.032 16 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 16 K C 2.103 178.605 176.600 -0.163 0.000 1.048 16 K CA 1.632 57.869 56.287 -0.082 0.000 0.927 16 K CB -0.349 32.105 32.500 -0.078 0.000 0.712 16 K HN 0.286 nan 8.250 nan 0.000 0.441 17 L N -0.346 120.716 121.223 -0.269 0.000 2.072 17 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 17 L C 1.346 177.829 176.870 -0.644 0.000 1.079 17 L CA 1.753 56.281 54.840 -0.520 0.000 0.752 17 L CB -0.060 41.544 42.059 -0.758 0.000 0.906 17 L HN 0.027 nan 8.230 nan 0.000 0.436 18 F N -0.948 118.814 119.950 -0.313 0.000 2.678 18 F HA 0.363 4.890 4.527 -0.000 0.000 0.305 18 F C 2.158 177.847 175.800 -0.184 0.000 1.090 18 F CA 0.232 58.042 58.000 -0.317 0.000 1.272 18 F CB -0.697 37.953 39.000 -0.583 0.000 1.060 18 F HN 0.052 nan 8.300 nan 0.000 0.576 19 G N -0.158 108.636 108.800 -0.010 0.000 2.479 19 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.220 19 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.220 19 G C 1.310 176.206 174.900 -0.008 0.000 1.115 19 G CA 0.744 45.847 45.100 0.006 0.000 0.757 19 G HN 0.405 nan 8.290 nan 0.000 0.560 20 N N 0.112 118.798 118.700 -0.023 0.000 2.282 20 N HA 0.054 4.794 4.740 -0.000 0.000 0.240 20 N C 2.022 177.519 175.510 -0.023 0.000 1.182 20 N CA 0.300 53.330 53.050 -0.034 0.000 0.874 20 N CB 0.780 39.238 38.487 -0.049 0.000 1.126 20 N HN 0.158 nan 8.380 nan 0.000 0.516 21 V N -1.547 118.372 119.914 0.009 0.000 2.626 21 V HA 0.085 4.205 4.120 -0.000 0.000 0.252 21 V C 0.691 176.790 176.094 0.010 0.000 1.067 21 V CA 0.880 63.193 62.300 0.022 0.000 1.081 21 V CB -0.306 31.553 31.823 0.059 0.000 0.686 21 V HN -0.103 nan 8.190 nan 0.000 0.468 22 V N 1.707 121.622 119.914 0.001 0.000 2.384 22 V HA 0.411 4.530 4.120 -0.000 0.000 0.287 22 V C 0.070 176.120 176.094 -0.073 0.000 1.020 22 V CA -0.683 61.616 62.300 -0.002 0.000 0.850 22 V CB 1.077 32.920 31.823 0.033 0.000 0.987 22 V HN 0.551 nan 8.190 nan 0.000 0.436 23 E N 5.170 125.253 120.200 -0.194 0.000 2.729 23 E HA -0.045 4.305 4.350 -0.000 0.000 0.246 23 E C 0.610 177.071 176.600 -0.232 0.000 0.984 23 E CA 0.690 56.904 56.400 -0.309 0.000 0.951 23 E CB -0.206 29.093 29.700 -0.668 0.000 0.914 23 E HN 0.583 nan 8.360 nan 0.000 0.509 24 K N 2.323 122.646 120.400 -0.129 0.000 3.088 24 K HA -0.213 4.107 4.320 -0.000 0.000 0.273 24 K C -0.825 175.750 176.600 -0.040 0.000 1.111 24 K CA 0.831 57.074 56.287 -0.075 0.000 0.803 24 K CB -2.196 30.260 32.500 -0.074 0.000 1.226 24 K HN 0.509 nan 8.250 nan 0.000 0.485 25 C N 0.623 119.903 119.300 -0.033 0.000 3.276 25 C HA 0.162 4.622 4.460 -0.000 0.000 0.226 25 C C -0.697 174.295 174.990 0.002 0.000 1.502 25 C CA -1.135 57.884 59.018 0.001 0.000 1.488 25 C CB 0.142 27.896 27.740 0.023 0.000 2.014 25 C HN 0.314 nan 8.230 nan 0.000 0.492 26 P HA -0.156 nan 4.420 nan 0.000 0.219 26 P C 1.666 178.970 177.300 0.006 0.000 1.146 26 P CA 0.953 64.059 63.100 0.009 0.000 0.808 26 P CB 0.229 31.935 31.700 0.009 0.000 0.779 27 L N -0.126 121.097 121.223 -0.001 0.000 2.081 27 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 27 L C 2.398 179.177 176.870 -0.152 0.000 1.080 27 L CA 1.746 56.571 54.840 -0.025 0.000 0.754 27 L CB -1.259 40.822 42.059 0.038 0.000 0.893 27 L HN -0.158 nan 8.230 nan 0.000 0.433 28 I N -0.640 119.834 120.570 -0.160 0.000 2.142 28 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 28 I C 2.656 178.646 176.117 -0.211 0.000 1.078 28 I CA 1.584 62.678 61.300 -0.343 0.000 1.343 28 I CB -0.755 37.178 38.000 -0.110 0.000 1.046 28 I HN 0.520 nan 8.210 nan 0.000 0.405 29 S N 1.552 117.248 115.700 -0.008 0.000 2.368 29 S HA -0.177 4.292 4.470 -0.000 0.000 0.225 29 S C 2.247 177.033 174.600 0.311 0.000 1.030 29 S CA 1.010 59.328 58.200 0.198 0.000 0.999 29 S CB -0.638 62.680 63.200 0.196 0.000 0.844 29 S HN 0.416 nan 8.310 nan 0.000 0.459 30 A N 2.005 124.908 122.820 0.138 0.000 1.933 30 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 30 A C 2.529 180.158 177.584 0.075 0.000 1.175 30 A CA 1.804 53.903 52.037 0.102 0.000 0.628 30 A CB -1.417 17.589 19.000 0.009 0.000 0.814 30 A HN 0.897 nan 8.150 nan 0.000 0.444 31 A N 0.676 123.459 122.820 -0.061 0.000 1.872 31 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 31 A C 2.111 179.767 177.584 0.120 0.000 1.187 31 A CA 1.332 53.331 52.037 -0.062 0.000 0.614 31 A CB -0.796 17.961 19.000 -0.405 0.000 0.826 31 A HN 0.965 nan 8.150 nan 0.000 0.442 32 I N -4.289 116.369 120.570 0.146 0.000 2.567 32 I HA -0.169 4.001 4.170 -0.000 0.000 0.257 32 I C 2.207 178.581 176.117 0.429 0.000 1.184 32 I CA 1.375 62.910 61.300 0.390 0.000 1.451 32 I CB -0.409 37.758 38.000 0.278 0.000 1.089 32 I HN 0.479 nan 8.210 nan 0.000 0.441 33 W N 2.401 123.700 121.300 -0.001 0.000 2.364 33 W HA -0.191 4.469 4.660 0.000 0.000 0.281 33 W C 2.441 178.819 176.519 -0.234 0.000 1.219 33 W CA 1.989 59.157 57.345 -0.295 0.000 1.220 33 W CB -0.165 29.065 29.460 -0.384 0.000 1.127 33 W HN 0.099 nan 8.180 nan 0.000 0.556 34 S N -0.831 114.824 115.700 -0.074 0.000 2.419 34 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 34 S C 0.950 175.212 174.600 -0.564 0.000 1.019 34 S CA 1.372 59.347 58.200 -0.376 0.000 0.982 34 S CB -0.578 62.355 63.200 -0.445 0.000 0.789 34 S HN 0.420 nan 8.310 nan 0.000 0.490 35 Y N 1.787 121.932 120.300 -0.259 0.000 2.457 35 Y HA 0.213 4.763 4.550 -0.000 0.000 0.263 35 Y C 1.094 176.621 175.900 -0.622 0.000 1.164 35 Y CA -0.619 57.307 58.100 -0.289 0.000 1.274 35 Y CB -0.231 38.180 38.460 -0.081 0.000 1.097 35 Y HN 0.173 nan 8.280 nan 0.000 0.523 36 R N 2.275 122.246 120.500 -0.882 0.000 2.756 36 R HA 0.134 4.474 4.340 -0.000 0.000 0.264 36 R C -2.548 173.362 176.300 -0.651 0.000 1.026 36 R CA -1.248 54.142 56.100 -1.183 0.000 1.121 36 R CB -0.563 29.033 30.300 -1.173 0.000 0.999 36 R HN -0.021 nan 8.270 nan 0.000 0.449 37 P HA 0.181 nan 4.420 nan 0.000 0.276 37 P C -1.083 175.902 177.300 -0.524 0.000 1.244 37 P CA -0.374 62.427 63.100 -0.499 0.000 0.801 37 P CB 0.437 32.004 31.700 -0.222 0.000 1.006 38 F N 0.303 120.231 119.950 -0.037 0.000 2.404 38 F HA 0.348 4.875 4.527 -0.000 0.000 0.339 38 F C 1.911 177.710 175.800 -0.001 0.000 1.105 38 F CA -0.549 57.443 58.000 -0.013 0.000 1.087 38 F CB 1.298 40.302 39.000 0.007 0.000 1.143 38 F HN 0.200 nan 8.300 nan 0.000 0.491 39 K N 0.571 121.066 120.400 0.159 0.000 2.148 39 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 39 K C -0.466 176.194 176.600 0.099 0.000 1.050 39 K CA 1.443 57.785 56.287 0.092 0.000 0.942 39 K CB -0.161 32.376 32.500 0.062 0.000 0.724 39 K HN 0.814 nan 8.250 nan 0.000 0.446 40 D N -2.949 117.524 120.400 0.121 0.000 2.809 40 D HA -0.072 4.568 4.640 -0.000 0.000 0.336 40 D C 0.285 176.618 176.300 0.056 0.000 1.367 40 D CA -0.738 53.313 54.000 0.085 0.000 0.815 40 D CB 0.004 40.837 40.800 0.056 0.000 1.381 40 D HN -0.176 nan 8.370 nan 0.000 0.471 41 L N 0.829 122.070 121.223 0.030 0.000 2.042 41 L HA 0.060 4.400 4.340 -0.000 0.000 0.210 41 L C 2.264 179.117 176.870 -0.029 0.000 1.076 41 L CA 3.001 57.834 54.840 -0.011 0.000 0.749 41 L CB -1.223 40.845 42.059 0.016 0.000 0.893 41 L HN 0.680 nan 8.230 nan 0.000 0.432 42 A N -1.069 121.753 122.820 0.002 0.000 1.978 42 A HA -0.282 4.037 4.320 -0.000 0.000 0.220 42 A C 2.090 179.672 177.584 -0.004 0.000 1.170 42 A CA 1.916 53.953 52.037 0.001 0.000 0.636 42 A CB -0.912 18.096 19.000 0.013 0.000 0.810 42 A HN 0.578 nan 8.150 nan 0.000 0.448 43 D N -0.060 120.351 120.400 0.018 0.000 2.117 43 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 43 D C 1.770 178.073 176.300 0.004 0.000 0.982 43 D CA 1.241 55.275 54.000 0.056 0.000 0.828 43 D CB -0.245 40.641 40.800 0.144 0.000 0.967 43 D HN 0.492 nan 8.370 nan 0.000 0.464 44 I N 0.689 121.166 120.570 -0.155 0.000 2.118 44 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 44 I C 2.365 178.357 176.117 -0.208 0.000 1.070 44 I CA 1.290 62.341 61.300 -0.415 0.000 1.327 44 I CB -0.338 37.296 38.000 -0.611 0.000 1.034 44 I HN 0.102 nan 8.210 nan 0.000 0.405 45 E N 0.735 120.859 120.200 -0.126 0.000 2.118 45 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 45 E C 2.331 178.915 176.600 -0.027 0.000 0.992 45 E CA 1.304 57.664 56.400 -0.065 0.000 0.804 45 E CB -0.163 29.516 29.700 -0.035 0.000 0.741 45 E HN 0.547 nan 8.360 nan 0.000 0.458 46 A N 1.600 124.409 122.820 -0.019 0.000 1.902 46 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 46 A C 2.068 179.651 177.584 -0.001 0.000 1.181 46 A CA 1.044 53.079 52.037 -0.003 0.000 0.623 46 A CB -0.252 18.746 19.000 -0.003 0.000 0.818 46 A HN 0.033 nan 8.150 nan 0.000 0.443 47 R N -0.308 120.188 120.500 -0.006 0.000 2.096 47 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 47 R C 1.997 178.324 176.300 0.045 0.000 1.127 47 R CA 1.322 57.416 56.100 -0.010 0.000 0.968 47 R CB -0.908 29.431 30.300 0.065 0.000 0.861 47 R HN 0.653 nan 8.270 nan 0.000 0.440 48 I N 0.366 120.954 120.570 0.030 0.000 2.179 48 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 48 I C 2.638 178.827 176.117 0.120 0.000 1.088 48 I CA 1.436 62.775 61.300 0.065 0.000 1.357 48 I CB -0.380 37.623 38.000 0.004 0.000 1.051 48 I HN 0.142 nan 8.210 nan 0.000 0.409 49 S N 0.496 116.250 115.700 0.090 0.000 2.359 49 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 49 S C 1.918 176.646 174.600 0.214 0.000 1.035 49 S CA 1.814 60.097 58.200 0.140 0.000 1.018 49 S CB -0.281 62.997 63.200 0.130 0.000 0.876 49 S HN 0.434 nan 8.310 nan 0.000 0.448 50 E N -0.546 119.737 120.200 0.138 0.000 2.110 50 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 50 E C 1.774 178.445 176.600 0.119 0.000 0.988 50 E CA 1.292 57.752 56.400 0.101 0.000 0.804 50 E CB -0.287 29.408 29.700 -0.008 0.000 0.745 50 E HN 0.668 nan 8.360 nan 0.000 0.458 51 F N 1.416 121.377 119.950 0.017 0.000 2.102 51 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 51 F C 2.032 177.850 175.800 0.031 0.000 1.105 51 F CA 1.355 59.378 58.000 0.039 0.000 1.239 51 F CB -0.073 38.965 39.000 0.063 0.000 0.991 51 F HN -0.096 nan 8.300 nan 0.000 0.474 52 I N -0.509 120.156 120.570 0.158 0.000 2.163 52 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 52 I C 2.419 178.445 176.117 -0.151 0.000 1.085 52 I CA 1.414 62.708 61.300 -0.010 0.000 1.347 52 I CB -0.795 37.184 38.000 -0.034 0.000 1.044 52 I HN 0.215 nan 8.210 nan 0.000 0.408 53 H N 0.319 119.358 119.070 -0.052 0.000 2.457 53 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 53 H C 2.522 177.789 175.328 -0.102 0.000 1.092 53 H CA 1.810 57.817 56.048 -0.068 0.000 1.309 53 H CB -0.086 29.647 29.762 -0.048 0.000 1.382 53 H HN 0.406 nan 8.280 nan 0.000 0.535 54 S N 0.410 116.076 115.700 -0.056 0.000 2.522 54 S HA 0.019 4.488 4.470 -0.000 0.000 0.227 54 S C 1.024 175.515 174.600 -0.181 0.000 0.986 54 S CA -0.123 57.999 58.200 -0.129 0.000 0.929 54 S CB -0.425 62.662 63.200 -0.189 0.000 0.769 54 S HN 0.121 nan 8.310 nan 0.000 0.529 55 L N 2.605 123.701 121.223 -0.211 0.000 2.417 55 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 55 L C -1.959 174.854 176.870 -0.095 0.000 1.158 55 L CA -2.350 52.386 54.840 -0.173 0.000 0.819 55 L CB -0.052 41.910 42.059 -0.161 0.000 1.112 55 L HN 0.077 nan 8.230 nan 0.000 0.458 56 P HA -0.024 nan 4.420 nan 0.000 0.269 56 P C -0.189 177.088 177.300 -0.040 0.000 1.217 56 P CA -0.206 62.871 63.100 -0.039 0.000 0.783 56 P CB 0.658 32.344 31.700 -0.023 0.000 0.898 57 D N 0.419 120.804 120.400 -0.025 0.000 2.158 57 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 57 D C 1.981 178.269 176.300 -0.020 0.000 0.995 57 D CA 2.083 56.068 54.000 -0.026 0.000 0.846 57 D CB -0.522 40.277 40.800 -0.001 0.000 0.941 57 D HN 0.470 nan 8.370 nan 0.000 0.456 58 S N -0.478 115.222 115.700 0.000 0.000 2.382 58 S HA -0.097 4.372 4.470 -0.000 0.000 0.228 58 S C 2.252 176.853 174.600 0.002 0.000 1.027 58 S CA 1.363 59.572 58.200 0.016 0.000 0.991 58 S CB -0.861 62.354 63.200 0.024 0.000 0.823 58 S HN 0.265 nan 8.310 nan 0.000 0.469 59 G N 1.974 110.766 108.800 -0.014 0.000 2.418 59 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 59 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 59 G C 1.548 176.427 174.900 -0.034 0.000 1.158 59 G CA 0.713 45.804 45.100 -0.015 0.000 0.771 59 G HN 0.573 nan 8.290 nan 0.000 0.545 60 K N 0.461 120.817 120.400 -0.074 0.000 2.026 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 60 K C 2.408 178.906 176.600 -0.170 0.000 1.048 60 K CA 1.356 57.566 56.287 -0.128 0.000 0.929 60 K CB -0.189 32.213 32.500 -0.164 0.000 0.713 60 K HN 0.388 nan 8.250 nan 0.000 0.439 61 E N 0.221 120.334 120.200 -0.145 0.000 2.110 61 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 61 E C 2.207 178.787 176.600 -0.033 0.000 0.988 61 E CA 1.009 57.322 56.400 -0.144 0.000 0.804 61 E CB -0.233 29.494 29.700 0.045 0.000 0.745 61 E HN 0.457 nan 8.360 nan 0.000 0.458 62 G N 1.566 110.369 108.800 0.005 0.000 2.446 62 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 62 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 62 G C 1.605 176.534 174.900 0.049 0.000 1.168 62 G CA 0.776 45.901 45.100 0.041 0.000 0.771 62 G HN 0.128 nan 8.290 nan 0.000 0.551 63 I N 0.486 121.073 120.570 0.028 0.000 2.163 63 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 63 I C 2.772 178.975 176.117 0.145 0.000 1.085 63 I CA 0.894 62.239 61.300 0.075 0.000 1.347 63 I CB -0.282 37.745 38.000 0.044 0.000 1.044 63 I HN 0.146 nan 8.210 nan 0.000 0.408 64 L N 0.075 121.281 121.223 -0.029 0.000 2.042 64 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 64 L C 2.624 179.574 176.870 0.132 0.000 1.076 64 L CA 1.483 56.264 54.840 -0.099 0.000 0.749 64 L CB -0.653 41.205 42.059 -0.336 0.000 0.893 64 L HN 0.196 nan 8.230 nan 0.000 0.432 65 R N -1.019 119.565 120.500 0.140 0.000 2.237 65 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 65 R C 2.114 178.502 176.300 0.148 0.000 1.080 65 R CA 0.858 57.058 56.100 0.166 0.000 0.995 65 R CB -0.404 29.983 30.300 0.144 0.000 0.875 65 R HN 0.410 nan 8.270 nan 0.000 0.462 66 C N -0.352 119.041 119.300 0.155 0.000 2.522 66 C HA 0.061 4.521 4.460 -0.000 0.000 0.271 66 C C 0.541 175.550 174.990 0.031 0.000 1.425 66 C CA -0.218 58.847 59.018 0.079 0.000 1.751 66 C CB -1.272 26.485 27.740 0.028 0.000 1.775 66 C HN 0.348 nan 8.230 nan 0.000 0.557 67 H N 1.332 120.414 119.070 0.021 0.000 2.525 67 H HA 0.321 4.877 4.556 -0.000 0.000 0.339 67 H C -2.012 173.335 175.328 0.030 0.000 1.109 67 H CA -1.228 54.827 56.048 0.012 0.000 1.352 67 H CB 0.263 30.018 29.762 -0.011 0.000 1.461 67 H HN 0.179 nan 8.280 nan 0.000 0.533 68 P HA 0.040 nan 4.420 nan 0.000 0.274 68 P C -0.476 176.888 177.300 0.107 0.000 1.231 68 P CA -0.496 62.658 63.100 0.090 0.000 0.790 68 P CB 1.033 32.764 31.700 0.052 0.000 0.951 69 D N 0.994 121.455 120.400 0.102 0.000 2.414 69 D HA 0.121 4.761 4.640 -0.000 0.000 0.242 69 D C 0.395 176.748 176.300 0.090 0.000 1.129 69 D CA 0.104 54.166 54.000 0.103 0.000 0.885 69 D CB 0.171 41.032 40.800 0.101 0.000 1.198 69 D HN 0.249 nan 8.370 nan 0.000 0.437 70 L N 1.792 123.074 121.223 0.097 0.000 2.513 70 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 70 L C 1.322 178.233 176.870 0.068 0.000 1.187 70 L CA 0.082 54.971 54.840 0.082 0.000 0.895 70 L CB 0.091 42.214 42.059 0.106 0.000 1.147 70 L HN 0.660 nan 8.230 nan 0.000 0.483 71 A N 2.385 125.241 122.820 0.059 0.000 2.861 71 A HA -0.166 4.154 4.320 -0.000 0.000 0.261 71 A C 0.923 178.551 177.584 0.073 0.000 1.351 71 A CA 0.855 52.926 52.037 0.057 0.000 0.904 71 A CB -2.323 16.709 19.000 0.052 0.000 1.076 71 A HN 0.914 nan 8.150 nan 0.000 0.729 72 G N -1.564 107.284 108.800 0.080 0.000 2.509 72 G HA2 0.424 4.384 3.960 -0.000 0.000 0.269 72 G HA3 0.424 4.384 3.960 -0.000 0.000 0.269 72 G C 0.691 175.638 174.900 0.080 0.000 1.416 72 G CA 0.307 45.467 45.100 0.100 0.000 1.052 72 G HN 0.733 nan 8.290 nan 0.000 0.542 73 R N -0.799 119.752 120.500 0.085 0.000 2.105 73 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 73 R C 1.739 178.066 176.300 0.045 0.000 1.135 73 R CA 2.173 58.310 56.100 0.061 0.000 0.967 73 R CB -0.302 30.037 30.300 0.065 0.000 0.861 73 R HN 0.477 nan 8.270 nan 0.000 0.442 74 D N 0.440 120.868 120.400 0.046 0.000 2.144 74 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 74 D C 1.796 178.112 176.300 0.028 0.000 0.978 74 D CA 0.741 54.761 54.000 0.033 0.000 0.833 74 D CB -0.226 40.593 40.800 0.032 0.000 0.961 74 D HN 0.178 nan 8.370 nan 0.000 0.470 75 L N 1.066 122.309 121.223 0.033 0.000 1.994 75 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 75 L C 1.942 178.827 176.870 0.024 0.000 1.071 75 L CA 1.764 56.621 54.840 0.028 0.000 0.745 75 L CB -0.632 41.447 42.059 0.034 0.000 0.892 75 L HN -0.092 nan 8.230 nan 0.000 0.431 76 Q N -0.434 119.382 119.800 0.027 0.000 2.170 76 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 76 Q C 2.275 178.284 176.000 0.015 0.000 0.976 76 Q CA 1.605 57.420 55.803 0.020 0.000 0.858 76 Q CB -0.685 28.065 28.738 0.020 0.000 0.907 76 Q HN 0.781 nan 8.270 nan 0.000 0.433 77 S N -1.056 114.654 115.700 0.016 0.000 2.575 77 S HA 0.246 4.716 4.470 -0.000 0.000 0.215 77 S C 1.260 175.866 174.600 0.010 0.000 0.966 77 S CA 0.445 58.652 58.200 0.012 0.000 0.911 77 S CB 0.106 63.314 63.200 0.014 0.000 0.780 77 S HN 0.446 nan 8.310 nan 0.000 0.514 78 G N 1.784 110.590 108.800 0.011 0.000 2.249 78 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 78 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 78 G C 0.357 175.261 174.900 0.006 0.000 1.036 78 G CA 0.540 45.644 45.100 0.007 0.000 0.824 78 G HN 1.268 nan 8.290 nan 0.000 0.504 79 T N -2.008 112.551 114.554 0.008 0.000 3.331 79 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 79 T C 0.736 175.438 174.700 0.004 0.000 1.010 79 T CA -0.500 61.603 62.100 0.005 0.000 0.928 79 T CB 0.408 69.281 68.868 0.008 0.000 1.154 79 T HN 0.399 nan 8.240 nan 0.000 0.516 80 L N 2.664 123.889 121.223 0.004 0.000 2.439 80 L HA 0.442 4.782 4.340 -0.000 0.000 0.261 80 L C 1.347 178.211 176.870 -0.010 0.000 1.153 80 L CA -0.916 53.923 54.840 -0.001 0.000 0.808 80 L CB 0.767 42.829 42.059 0.004 0.000 1.126 80 L HN 0.390 nan 8.230 nan 0.000 0.460 81 T N -1.504 113.039 114.554 -0.019 0.000 2.795 81 T HA 0.077 4.427 4.350 -0.000 0.000 0.314 81 T C -1.882 172.805 174.700 -0.022 0.000 1.069 81 T CA -1.224 60.861 62.100 -0.026 0.000 1.071 81 T CB 0.590 69.434 68.868 -0.040 0.000 0.988 81 T HN 0.386 nan 8.240 nan 0.000 0.543 82 P HA -0.070 nan 4.420 nan 0.000 0.215 82 P C 1.335 178.624 177.300 -0.018 0.000 1.153 82 P CA 1.116 64.203 63.100 -0.021 0.000 0.853 82 P CB 0.029 31.713 31.700 -0.027 0.000 0.788 83 E N -0.576 119.610 120.200 -0.023 0.000 2.051 83 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 83 E C 2.208 178.801 176.600 -0.011 0.000 0.991 83 E CA 1.561 57.951 56.400 -0.018 0.000 0.799 83 E CB -1.030 28.656 29.700 -0.023 0.000 0.748 83 E HN 0.112 nan 8.360 nan 0.000 0.449 84 S N 0.400 116.091 115.700 -0.015 0.000 2.370 84 S HA -0.246 4.223 4.470 -0.000 0.000 0.226 84 S C 1.989 176.591 174.600 0.003 0.000 1.033 84 S CA 1.463 59.660 58.200 -0.005 0.000 1.011 84 S CB -0.253 62.941 63.200 -0.010 0.000 0.852 84 S HN 0.196 nan 8.310 nan 0.000 0.457 85 Q N 1.546 121.346 119.800 -0.001 0.000 2.020 85 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 85 Q C 1.860 177.863 176.000 0.004 0.000 0.982 85 Q CA 1.866 57.671 55.803 0.003 0.000 0.838 85 Q CB -0.389 28.349 28.738 -0.000 0.000 0.899 85 Q HN 0.591 nan 8.270 nan 0.000 0.423 86 E N -0.005 120.195 120.200 0.001 0.000 2.058 86 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 86 E C 2.073 178.676 176.600 0.006 0.000 0.997 86 E CA 1.475 57.877 56.400 0.003 0.000 0.801 86 E CB -0.121 29.579 29.700 0.001 0.000 0.746 86 E HN 0.522 nan 8.360 nan 0.000 0.450 87 E N 0.792 120.995 120.200 0.006 0.000 2.051 87 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 87 E C 2.232 178.840 176.600 0.013 0.000 0.991 87 E CA 1.027 57.432 56.400 0.009 0.000 0.799 87 E CB -0.022 29.683 29.700 0.009 0.000 0.748 87 E HN 0.257 nan 8.360 nan 0.000 0.449 88 Q N 0.234 120.044 119.800 0.016 0.000 2.170 88 Q HA -0.139 4.200 4.340 -0.000 0.000 0.203 88 Q C 2.446 178.458 176.000 0.019 0.000 0.976 88 Q CA 1.581 57.397 55.803 0.021 0.000 0.858 88 Q CB -0.101 28.653 28.738 0.026 0.000 0.907 88 Q HN 0.274 nan 8.270 nan 0.000 0.433 89 S N 0.453 116.162 115.700 0.015 0.000 2.368 89 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 89 S C 1.985 176.593 174.600 0.013 0.000 1.029 89 S CA 1.199 59.407 58.200 0.013 0.000 0.988 89 S CB -0.357 62.849 63.200 0.010 0.000 0.838 89 S HN 0.347 nan 8.310 nan 0.000 0.462 90 Q N 1.462 121.269 119.800 0.011 0.000 2.096 90 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 90 Q C 2.063 178.071 176.000 0.013 0.000 0.982 90 Q CA 1.555 57.364 55.803 0.011 0.000 0.850 90 Q CB -0.552 28.191 28.738 0.009 0.000 0.901 90 Q HN 0.757 nan 8.270 nan 0.000 0.422 91 A N -0.705 122.124 122.820 0.015 0.000 2.235 91 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 91 A C 1.418 179.014 177.584 0.021 0.000 1.172 91 A CA 0.899 52.947 52.037 0.019 0.000 0.786 91 A CB -0.412 18.602 19.000 0.024 0.000 0.804 91 A HN 0.666 nan 8.150 nan 0.000 0.479 92 G N -1.799 107.012 108.800 0.020 0.000 2.157 92 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 92 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 92 G C 0.766 175.680 174.900 0.023 0.000 0.982 92 G CA 0.462 45.574 45.100 0.020 0.000 0.650 92 G HN 0.235 nan 8.290 nan 0.000 0.527 93 M N 1.228 120.843 119.600 0.025 0.000 2.476 93 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 93 M C 2.476 178.792 176.300 0.026 0.000 1.079 93 M CA 2.069 57.386 55.300 0.028 0.000 1.104 93 M CB -1.185 31.435 32.600 0.032 0.000 1.409 93 M HN 0.660 nan 8.290 nan 0.000 0.467 94 T N -4.723 109.844 114.554 0.022 0.000 3.060 94 T HA 0.044 4.394 4.350 -0.000 0.000 0.249 94 T C 1.407 176.117 174.700 0.017 0.000 1.079 94 T CA 0.834 62.945 62.100 0.019 0.000 1.013 94 T CB -0.158 68.719 68.868 0.015 0.000 0.975 94 T HN 0.231 nan 8.240 nan 0.000 0.518 95 T N 1.390 115.955 114.554 0.019 0.000 3.200 95 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 95 T C 0.224 174.936 174.700 0.020 0.000 1.009 95 T CA -0.570 61.540 62.100 0.017 0.000 0.907 95 T CB -0.588 68.289 68.868 0.015 0.000 1.120 95 T HN 0.350 nan 8.240 nan 0.000 0.534 96 L N 3.109 124.346 121.223 0.025 0.000 2.483 96 L HA 0.297 4.637 4.340 -0.000 0.000 0.276 96 L C 0.803 177.689 176.870 0.027 0.000 1.213 96 L CA -0.555 54.303 54.840 0.030 0.000 0.843 96 L CB 0.306 42.388 42.059 0.038 0.000 1.107 96 L HN 0.443 nan 8.230 nan 0.000 0.487 97 D N 0.193 120.610 120.400 0.028 0.000 2.451 97 D HA 0.105 4.745 4.640 -0.000 0.000 0.259 97 D C 1.072 177.387 176.300 0.026 0.000 1.201 97 D CA -0.140 53.874 54.000 0.022 0.000 1.028 97 D CB 0.632 41.443 40.800 0.018 0.000 1.095 97 D HN 0.516 nan 8.370 nan 0.000 0.539 98 S N -0.366 115.344 115.700 0.018 0.000 2.359 98 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 98 S C 2.120 176.736 174.600 0.026 0.000 1.035 98 S CA 1.302 59.511 58.200 0.016 0.000 1.018 98 S CB -1.240 61.964 63.200 0.006 0.000 0.876 98 S HN 0.694 nan 8.310 nan 0.000 0.448 99 A N 1.929 124.764 122.820 0.025 0.000 1.908 99 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 99 A C 2.202 179.828 177.584 0.071 0.000 1.181 99 A CA 1.662 53.718 52.037 0.030 0.000 0.627 99 A CB -0.782 18.222 19.000 0.007 0.000 0.818 99 A HN 0.701 nan 8.150 nan 0.000 0.445 100 E N -0.459 119.787 120.200 0.076 0.000 2.107 100 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 100 E C 1.902 178.573 176.600 0.119 0.000 0.982 100 E CA 0.967 57.439 56.400 0.120 0.000 0.809 100 E CB -0.268 29.484 29.700 0.086 0.000 0.756 100 E HN 0.690 nan 8.360 nan 0.000 0.459 101 I N 0.769 121.388 120.570 0.082 0.000 2.163 101 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 101 I C 2.354 178.539 176.117 0.112 0.000 1.085 101 I CA 0.989 62.335 61.300 0.077 0.000 1.347 101 I CB -0.268 37.759 38.000 0.045 0.000 1.044 101 I HN 0.003 nan 8.210 nan 0.000 0.408 102 V N 0.170 120.148 119.914 0.107 0.000 2.343 102 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 102 V C 2.430 178.665 176.094 0.235 0.000 1.051 102 V CA 2.193 64.579 62.300 0.144 0.000 1.036 102 V CB -0.992 30.884 31.823 0.087 0.000 0.654 102 V HN 0.531 nan 8.190 nan 0.000 0.451 103 H N -0.912 118.203 119.070 0.075 0.000 2.319 103 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 103 H C 2.428 177.784 175.328 0.046 0.000 1.092 103 H CA 1.705 57.784 56.048 0.051 0.000 1.302 103 H CB 0.148 29.924 29.762 0.023 0.000 1.373 103 H HN 0.212 nan 8.280 nan 0.000 0.497 104 M N 0.063 119.675 119.600 0.020 0.000 2.117 104 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 104 M C 2.302 178.606 176.300 0.006 0.000 1.065 104 M CA 1.236 56.496 55.300 -0.066 0.000 1.114 104 M CB -1.297 31.300 32.600 -0.005 0.000 1.361 104 M HN 0.409 nan 8.290 nan 0.000 0.408 105 Y N 1.135 121.431 120.300 -0.006 0.000 2.165 105 Y HA -0.225 4.324 4.550 -0.000 0.000 0.286 105 Y C 2.455 178.362 175.900 0.013 0.000 1.155 105 Y CA 1.885 59.992 58.100 0.012 0.000 1.164 105 Y CB -0.262 38.213 38.460 0.025 0.000 0.978 105 Y HN 0.124 nan 8.280 nan 0.000 0.513 106 R N -0.106 120.395 120.500 0.001 0.000 2.075 106 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 106 R C 2.337 178.563 176.300 -0.123 0.000 1.126 106 R CA 1.760 57.819 56.100 -0.068 0.000 0.963 106 R CB -0.468 29.898 30.300 0.110 0.000 0.858 106 R HN 0.390 nan 8.270 nan 0.000 0.435 107 L N 0.689 121.838 121.223 -0.125 0.000 2.027 107 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 107 L C 2.094 178.887 176.870 -0.128 0.000 1.074 107 L CA 1.087 55.832 54.840 -0.158 0.000 0.745 107 L CB -0.509 41.371 42.059 -0.298 0.000 0.898 107 L HN 0.235 nan 8.230 nan 0.000 0.433 108 N N -0.571 118.042 118.700 -0.145 0.000 2.104 108 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 108 N C 2.073 177.552 175.510 -0.053 0.000 1.024 108 N CA 1.688 54.698 53.050 -0.067 0.000 0.853 108 N CB -0.269 38.184 38.487 -0.056 0.000 1.008 108 N HN 0.183 nan 8.380 nan 0.000 0.424 109 S N 1.015 116.581 115.700 -0.223 0.000 2.353 109 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 109 S C 1.690 176.228 174.600 -0.103 0.000 1.035 109 S CA 1.284 59.344 58.200 -0.234 0.000 1.025 109 S CB -0.108 62.834 63.200 -0.429 0.000 0.902 109 S HN 0.340 nan 8.310 nan 0.000 0.440 110 E N -0.861 119.290 120.200 -0.081 0.000 2.077 110 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 110 E C 1.917 178.499 176.600 -0.030 0.000 0.989 110 E CA 1.532 57.897 56.400 -0.059 0.000 0.800 110 E CB -0.369 29.305 29.700 -0.044 0.000 0.746 110 E HN 0.753 nan 8.360 nan 0.000 0.452 111 Y N 2.573 122.839 120.300 -0.056 0.000 2.097 111 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 111 Y C 2.371 178.306 175.900 0.058 0.000 1.152 111 Y CA 2.367 60.508 58.100 0.068 0.000 1.136 111 Y CB 0.016 38.551 38.460 0.126 0.000 0.975 111 Y HN -0.087 nan 8.280 nan 0.000 0.498 112 K N -0.431 120.085 120.400 0.194 0.000 2.217 112 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 112 K C 1.877 178.428 176.600 -0.081 0.000 1.051 112 K CA 1.480 57.824 56.287 0.094 0.000 0.952 112 K CB -0.289 32.297 32.500 0.144 0.000 0.736 112 K HN 0.262 nan 8.250 nan 0.000 0.453 113 E N 2.148 122.286 120.200 -0.104 0.000 2.077 113 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 113 E C 2.195 178.642 176.600 -0.255 0.000 0.989 113 E CA 1.521 57.834 56.400 -0.145 0.000 0.800 113 E CB -0.069 29.557 29.700 -0.123 0.000 0.746 113 E HN 0.423 nan 8.360 nan 0.000 0.452 114 R N -1.473 118.788 120.500 -0.398 0.000 2.075 114 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 114 R C 1.498 177.316 176.300 -0.804 0.000 1.126 114 R CA 1.664 57.362 56.100 -0.670 0.000 0.963 114 R CB -0.249 29.452 30.300 -0.998 0.000 0.858 114 R HN 0.258 nan 8.270 nan 0.000 0.435 115 F N -0.892 118.705 119.950 -0.588 0.000 2.717 115 F HA 0.384 4.911 4.527 -0.000 0.000 0.295 115 F C 1.397 176.670 175.800 -0.879 0.000 1.117 115 F CA 0.486 57.965 58.000 -0.869 0.000 1.361 115 F CB 0.688 38.824 39.000 -1.440 0.000 1.112 115 F HN 0.284 nan 8.300 nan 0.000 0.594 116 G N 1.277 109.850 108.800 -0.378 0.000 2.221 116 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 116 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 116 G C -0.105 174.799 174.900 0.008 0.000 1.041 116 G CA 0.483 45.495 45.100 -0.147 0.000 0.807 116 G HN 0.486 nan 8.290 nan 0.000 0.502 117 F N -3.461 116.584 119.950 0.159 0.000 2.713 117 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 117 F C -2.858 173.111 175.800 0.283 0.000 1.141 117 F CA -3.013 55.088 58.000 0.169 0.000 0.939 117 F CB 0.469 39.540 39.000 0.118 0.000 1.325 117 F HN -0.038 nan 8.300 nan 0.000 0.453 118 P HA 0.086 nan 4.420 nan 0.000 0.269 118 P C -0.814 176.718 177.300 0.388 0.000 1.215 118 P CA 0.045 63.369 63.100 0.374 0.000 0.780 118 P CB 0.392 32.223 31.700 0.218 0.000 0.898 119 F N 3.479 123.357 119.950 -0.120 0.000 2.541 119 F HA 0.227 4.754 4.527 -0.000 0.000 0.378 119 F C -0.620 175.011 175.800 -0.281 0.000 1.068 119 F CA 0.276 57.875 58.000 -0.669 0.000 1.199 119 F CB 0.128 38.543 39.000 -0.975 0.000 1.091 119 F HN -0.042 nan 8.300 nan 0.000 0.555 120 V N 8.839 128.195 119.914 -0.931 0.000 2.487 120 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 120 V C -0.376 175.177 176.094 -0.901 0.000 1.028 120 V CA -0.885 60.983 62.300 -0.719 0.000 0.860 120 V CB 1.591 33.076 31.823 -0.563 0.000 0.991 120 V HN 0.805 nan 8.190 nan 0.000 0.427 121 I N 3.151 123.341 120.570 -0.632 0.000 2.994 121 I HA 0.466 4.636 4.170 -0.000 0.000 0.306 121 I C -0.445 175.553 176.117 -0.198 0.000 1.195 121 I CA -0.595 60.451 61.300 -0.424 0.000 1.001 121 I CB 2.043 39.833 38.000 -0.350 0.000 1.244 121 I HN 0.760 nan 8.210 nan 0.000 0.437 122 C N 6.377 125.599 119.300 -0.129 0.000 2.573 122 C HA 0.427 4.887 4.460 -0.000 0.000 0.369 122 C C 1.677 176.643 174.990 -0.040 0.000 1.205 122 C CA 0.188 59.164 59.018 -0.070 0.000 1.535 122 C CB -0.998 26.708 27.740 -0.057 0.000 2.159 122 C HN 0.864 nan 8.230 nan 0.000 0.558 123 A N 5.443 128.248 122.820 -0.025 0.000 1.940 123 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 123 A C 2.332 179.916 177.584 -0.000 0.000 1.176 123 A CA 1.301 53.336 52.037 -0.002 0.000 0.631 123 A CB -0.333 18.672 19.000 0.009 0.000 0.814 123 A HN 0.903 nan 8.150 nan 0.000 0.446 124 R N -0.792 119.704 120.500 -0.006 0.000 2.285 124 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 124 R C 0.904 177.197 176.300 -0.012 0.000 1.068 124 R CA 0.686 56.782 56.100 -0.007 0.000 1.004 124 R CB -0.240 30.054 30.300 -0.009 0.000 0.873 124 R HN 0.497 nan 8.270 nan 0.000 0.467 125 L N -0.350 120.865 121.223 -0.014 0.000 2.640 125 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 125 L C -0.567 176.300 176.870 -0.004 0.000 1.123 125 L CA -0.049 54.782 54.840 -0.014 0.000 0.900 125 L CB 0.144 42.190 42.059 -0.022 0.000 1.146 125 L HN 0.074 nan 8.230 nan 0.000 0.484 126 N N -0.179 118.523 118.700 0.004 0.000 2.235 126 N HA 0.267 5.006 4.740 -0.000 0.000 0.293 126 N C -0.933 174.588 175.510 0.019 0.000 1.083 126 N CA -0.748 52.312 53.050 0.016 0.000 0.801 126 N CB 1.332 39.836 38.487 0.028 0.000 1.559 126 N HN -0.008 nan 8.380 nan 0.000 0.472 127 N N -0.276 118.437 118.700 0.020 0.000 2.530 127 N HA 0.261 5.000 4.740 -0.000 0.000 0.283 127 N C 0.653 176.178 175.510 0.025 0.000 1.238 127 N CA -0.687 52.376 53.050 0.021 0.000 0.971 127 N CB 0.756 39.253 38.487 0.017 0.000 1.195 127 N HN 0.568 nan 8.380 nan 0.000 0.583 128 K N -1.618 118.796 120.400 0.024 0.000 2.097 128 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 128 K C 1.623 178.235 176.600 0.021 0.000 1.049 128 K CA 1.403 57.704 56.287 0.024 0.000 0.933 128 K CB -0.559 31.956 32.500 0.026 0.000 0.717 128 K HN 0.469 nan 8.250 nan 0.000 0.442 129 A N 2.430 125.265 122.820 0.024 0.000 1.902 129 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 129 A C 1.707 179.303 177.584 0.021 0.000 1.181 129 A CA 1.878 53.930 52.037 0.025 0.000 0.623 129 A CB -0.554 18.461 19.000 0.025 0.000 0.818 129 A HN 0.381 nan 8.150 nan 0.000 0.443 130 D N 0.104 120.519 120.400 0.024 0.000 2.123 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 130 D C 1.863 178.186 176.300 0.039 0.000 0.992 130 D CA 1.347 55.366 54.000 0.030 0.000 0.833 130 D CB -0.391 40.428 40.800 0.032 0.000 0.954 130 D HN 0.531 nan 8.370 nan 0.000 0.455 131 I N 0.590 121.184 120.570 0.039 0.000 2.179 131 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 131 I C 2.498 178.576 176.117 -0.066 0.000 1.088 131 I CA 0.634 61.965 61.300 0.051 0.000 1.357 131 I CB -0.115 37.921 38.000 0.060 0.000 1.051 131 I HN -0.121 nan 8.210 nan 0.000 0.409 132 V N 0.902 120.772 119.914 -0.074 0.000 2.332 132 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 132 V C 2.623 178.661 176.094 -0.092 0.000 1.055 132 V CA 2.176 64.403 62.300 -0.123 0.000 1.038 132 V CB -0.832 30.966 31.823 -0.041 0.000 0.651 132 V HN 0.449 nan 8.190 nan 0.000 0.450 133 R N -0.420 120.063 120.500 -0.030 0.000 2.073 133 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 133 R C 2.395 178.692 176.300 -0.005 0.000 1.134 133 R CA 1.627 57.724 56.100 -0.005 0.000 0.952 133 R CB -0.215 30.095 30.300 0.017 0.000 0.850 133 R HN 0.436 nan 8.270 nan 0.000 0.433 134 Q N 0.497 120.305 119.800 0.013 0.000 2.079 134 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 134 Q C 2.122 178.123 176.000 0.003 0.000 0.974 134 Q CA 0.807 56.660 55.803 0.084 0.000 0.840 134 Q CB -0.388 28.482 28.738 0.219 0.000 0.898 134 Q HN 0.268 nan 8.270 nan 0.000 0.430 135 L N 1.131 122.142 121.223 -0.352 0.000 2.043 135 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 135 L C 2.429 179.180 176.870 -0.200 0.000 1.075 135 L CA 2.435 56.848 54.840 -0.713 0.000 0.752 135 L CB -1.343 40.188 42.059 -0.880 0.000 0.891 135 L HN 0.314 nan 8.230 nan 0.000 0.432 136 S N -2.054 113.579 115.700 -0.111 0.000 2.387 136 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 136 S C 1.789 176.416 174.600 0.045 0.000 1.026 136 S CA 0.611 58.802 58.200 -0.015 0.000 0.972 136 S CB -0.271 62.924 63.200 -0.008 0.000 0.814 136 S HN 0.398 nan 8.310 nan 0.000 0.477 137 E N 1.790 122.021 120.200 0.051 0.000 2.047 137 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 137 E C 2.326 179.005 176.600 0.132 0.000 0.987 137 E CA 0.914 57.362 56.400 0.080 0.000 0.799 137 E CB -0.332 29.410 29.700 0.070 0.000 0.752 137 E HN 0.599 nan 8.360 nan 0.000 0.449 138 R N 0.255 120.865 120.500 0.184 0.000 2.189 138 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 138 R C 2.320 178.848 176.300 0.379 0.000 1.074 138 R CA 0.232 56.491 56.100 0.265 0.000 0.991 138 R CB -0.275 30.235 30.300 0.351 0.000 0.883 138 R HN 0.047 nan 8.270 nan 0.000 0.457 139 L N 1.691 123.146 121.223 0.386 0.000 2.189 139 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 139 L C 1.349 178.373 176.870 0.258 0.000 1.097 139 L CA 1.838 56.908 54.840 0.384 0.000 0.764 139 L CB -0.093 42.084 42.059 0.197 0.000 0.900 139 L HN -0.013 nan 8.230 nan 0.000 0.436 140 K N -0.597 119.919 120.400 0.195 0.000 2.366 140 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 140 K C 0.406 177.101 176.600 0.159 0.000 1.044 140 K CA -0.112 56.252 56.287 0.128 0.000 0.973 140 K CB -0.212 32.341 32.500 0.089 0.000 0.767 140 K HN 0.337 nan 8.250 nan 0.000 0.475 141 N N 1.823 120.672 118.700 0.249 0.000 2.482 141 N HA 0.057 4.797 4.740 -0.000 0.000 0.260 141 N C -0.149 175.523 175.510 0.271 0.000 1.236 141 N CA 0.121 53.300 53.050 0.215 0.000 0.938 141 N CB 0.590 39.171 38.487 0.157 0.000 1.128 141 N HN 0.004 nan 8.380 nan 0.000 0.448 142 R N 0.866 121.471 120.500 0.176 0.000 2.643 142 R HA 0.053 4.392 4.340 -0.000 0.000 0.270 142 R C 1.483 177.940 176.300 0.261 0.000 1.061 142 R CA -0.248 55.954 56.100 0.170 0.000 1.107 142 R CB 0.909 31.268 30.300 0.098 0.000 0.999 142 R HN 0.556 nan 8.270 nan 0.000 0.460 143 R N 0.930 121.600 120.500 0.283 0.000 2.103 143 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 143 R C 1.797 178.226 176.300 0.215 0.000 1.142 143 R CA 2.417 58.722 56.100 0.341 0.000 0.960 143 R CB -0.356 30.089 30.300 0.242 0.000 0.858 143 R HN 0.887 nan 8.270 nan 0.000 0.439 144 T N -1.732 112.906 114.554 0.141 0.000 2.684 144 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 144 T C 1.988 176.731 174.700 0.071 0.000 1.036 144 T CA 1.208 63.365 62.100 0.094 0.000 1.148 144 T CB -0.400 68.507 68.868 0.066 0.000 0.863 144 T HN 0.328 nan 8.240 nan 0.000 0.436 145 A N 1.409 124.271 122.820 0.071 0.000 1.968 145 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 145 A C 2.294 179.892 177.584 0.023 0.000 1.169 145 A CA 1.674 53.738 52.037 0.045 0.000 0.638 145 A CB -0.700 18.332 19.000 0.053 0.000 0.812 145 A HN 0.529 nan 8.150 nan 0.000 0.446 146 E N -0.149 120.063 120.200 0.020 0.000 2.072 146 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 146 E C 1.766 178.352 176.600 -0.024 0.000 0.985 146 E CA 1.049 57.405 56.400 -0.073 0.000 0.801 146 E CB -0.402 29.041 29.700 -0.428 0.000 0.750 146 E HN 0.374 nan 8.360 nan 0.000 0.452 147 L N 1.202 122.449 121.223 0.040 0.000 2.042 147 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 147 L C 1.838 178.620 176.870 -0.146 0.000 1.076 147 L CA 2.053 56.829 54.840 -0.106 0.000 0.749 147 L CB -0.579 41.454 42.059 -0.043 0.000 0.893 147 L HN 0.188 nan 8.230 nan 0.000 0.432 148 E N -1.402 118.755 120.200 -0.071 0.000 2.051 148 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 148 E C 2.366 178.921 176.600 -0.075 0.000 0.991 148 E CA 1.487 57.849 56.400 -0.064 0.000 0.799 148 E CB -0.542 29.149 29.700 -0.015 0.000 0.748 148 E HN 0.710 nan 8.360 nan 0.000 0.449 149 C N 0.984 120.247 119.300 -0.062 0.000 2.413 149 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 149 C C 2.940 177.860 174.990 -0.117 0.000 1.236 149 C CA 1.305 60.285 59.018 -0.064 0.000 1.735 149 C CB -0.948 26.771 27.740 -0.034 0.000 2.031 149 C HN 0.486 nan 8.230 nan 0.000 0.474 150 A N 0.588 123.316 122.820 -0.154 0.000 1.877 150 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 150 A C 2.126 179.553 177.584 -0.262 0.000 1.186 150 A CA 1.898 53.791 52.037 -0.240 0.000 0.620 150 A CB -0.633 18.198 19.000 -0.281 0.000 0.822 150 A HN 0.590 nan 8.150 nan 0.000 0.443 151 I N 0.139 120.566 120.570 -0.240 0.000 2.361 151 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 151 I C 2.273 178.297 176.117 -0.155 0.000 1.133 151 I CA 1.222 62.393 61.300 -0.215 0.000 1.413 151 I CB -1.249 36.615 38.000 -0.228 0.000 1.073 151 I HN 0.343 nan 8.210 nan 0.000 0.424 152 E N 0.804 120.931 120.200 -0.122 0.000 2.077 152 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 152 E C 2.017 178.562 176.600 -0.092 0.000 0.989 152 E CA 0.942 57.294 56.400 -0.080 0.000 0.800 152 E CB -0.154 29.514 29.700 -0.054 0.000 0.746 152 E HN 0.461 nan 8.360 nan 0.000 0.452 153 E N 0.496 120.616 120.200 -0.133 0.000 2.077 153 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 153 E C 2.372 178.896 176.600 -0.127 0.000 0.989 153 E CA 0.551 56.863 56.400 -0.147 0.000 0.800 153 E CB -0.396 29.169 29.700 -0.224 0.000 0.746 153 E HN 0.102 nan 8.360 nan 0.000 0.452 154 V N 1.935 121.760 119.914 -0.149 0.000 2.287 154 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 154 V C 2.320 178.395 176.094 -0.032 0.000 1.053 154 V CA 1.903 64.152 62.300 -0.085 0.000 1.027 154 V CB -0.438 31.323 31.823 -0.103 0.000 0.646 154 V HN 0.244 nan 8.190 nan 0.000 0.447 155 K N -0.103 120.270 120.400 -0.046 0.000 2.097 155 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 155 K C 2.232 178.821 176.600 -0.019 0.000 1.049 155 K CA 1.406 57.679 56.287 -0.022 0.000 0.933 155 K CB -0.224 32.265 32.500 -0.018 0.000 0.717 155 K HN 0.472 nan 8.250 nan 0.000 0.442 156 K N 0.810 121.191 120.400 -0.032 0.000 2.026 156 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 156 K C 2.155 178.743 176.600 -0.020 0.000 1.048 156 K CA 1.244 57.513 56.287 -0.030 0.000 0.929 156 K CB -0.199 32.276 32.500 -0.042 0.000 0.713 156 K HN 0.076 nan 8.250 nan 0.000 0.439 157 I N 0.974 121.533 120.570 -0.018 0.000 2.151 157 I HA -0.401 3.769 4.170 -0.000 0.000 0.243 157 I C 2.822 178.946 176.117 0.013 0.000 1.080 157 I CA 0.992 62.293 61.300 0.002 0.000 1.339 157 I CB -0.423 37.593 38.000 0.026 0.000 1.039 157 I HN 0.370 nan 8.210 nan 0.000 0.409 158 C N -0.141 119.168 119.300 0.015 0.000 2.429 158 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 158 C C 3.340 178.342 174.990 0.020 0.000 1.262 158 C CA 1.653 60.682 59.018 0.018 0.000 1.733 158 C CB -0.808 26.940 27.740 0.013 0.000 2.010 158 C HN 0.566 nan 8.230 nan 0.000 0.483 159 S N -0.138 115.568 115.700 0.011 0.000 2.359 159 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 159 S C 1.756 176.381 174.600 0.042 0.000 1.035 159 S CA 1.964 60.174 58.200 0.018 0.000 1.018 159 S CB -0.358 62.842 63.200 -0.000 0.000 0.876 159 S HN 0.705 nan 8.310 nan 0.000 0.448 160 L N 0.400 121.637 121.223 0.024 0.000 2.156 160 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 160 L C 2.844 179.760 176.870 0.076 0.000 1.095 160 L CA 0.905 55.768 54.840 0.038 0.000 0.770 160 L CB -0.431 41.627 42.059 -0.003 0.000 0.914 160 L HN 0.240 nan 8.230 nan 0.000 0.439 161 R N 0.125 120.655 120.500 0.051 0.000 2.081 161 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 161 R C 2.310 178.649 176.300 0.065 0.000 1.131 161 R CA 1.151 57.278 56.100 0.045 0.000 0.960 161 R CB -0.370 29.945 30.300 0.026 0.000 0.856 161 R HN 0.301 nan 8.270 nan 0.000 0.436 162 L N -0.407 120.866 121.223 0.084 0.000 2.017 162 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 162 L C 2.755 179.688 176.870 0.104 0.000 1.073 162 L CA 1.380 56.285 54.840 0.109 0.000 0.745 162 L CB -0.714 41.392 42.059 0.077 0.000 0.894 162 L HN 0.368 nan 8.230 nan 0.000 0.432 163 H N -0.181 118.901 119.070 0.020 0.000 2.319 163 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 163 H C 2.366 177.697 175.328 0.006 0.000 1.097 163 H CA 2.022 58.078 56.048 0.012 0.000 1.285 163 H CB 0.304 30.070 29.762 0.006 0.000 1.368 163 H HN 0.267 nan 8.280 nan 0.000 0.495 164 S N 0.367 116.122 115.700 0.091 0.000 2.382 164 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 164 S C 2.378 176.953 174.600 -0.042 0.000 1.027 164 S CA 1.135 59.348 58.200 0.020 0.000 0.991 164 S CB -0.164 63.057 63.200 0.035 0.000 0.823 164 S HN 0.354 nan 8.310 nan 0.000 0.469 165 I N 1.056 121.603 120.570 -0.038 0.000 2.226 165 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 165 I C 2.156 178.223 176.117 -0.084 0.000 1.100 165 I CA 0.855 62.107 61.300 -0.081 0.000 1.374 165 I CB -0.534 37.406 38.000 -0.099 0.000 1.057 165 I HN 0.142 nan 8.210 nan 0.000 0.413 166 V N 1.125 120.991 119.914 -0.080 0.000 2.324 166 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 166 V C 2.170 178.187 176.094 -0.129 0.000 1.060 166 V CA 1.754 63.991 62.300 -0.105 0.000 1.042 166 V CB -0.514 31.213 31.823 -0.159 0.000 0.650 166 V HN 0.415 nan 8.190 nan 0.000 0.450 167 L N 0.502 121.628 121.223 -0.163 0.000 2.558 167 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 167 L C 1.576 178.402 176.870 -0.074 0.000 1.128 167 L CA -0.005 54.761 54.840 -0.123 0.000 0.868 167 L CB -0.463 41.518 42.059 -0.130 0.000 1.006 167 L HN 0.480 nan 8.230 nan 0.000 0.454 168 S N 0.000 115.657 115.700 -0.072 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 168 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517