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 2cls_1_A DATA FIRST_RESID 10 DATA SEQUENCE VVARCKLVLV GDVQCGKTAM LQVLAKDCYP ETYVPTVFEN YTACLETEEQ DATA SEQUENCE RVELSLWDTS GSPYYDNVRP LCYSDSDAVL LCFDISRPET VDSALKKWRT DATA SEQUENCE EILDYCPSTR VLLIGCKTDL RTDLSTLMEL SHQKQAPISY EQGCAIAKQL DATA SEQUENCE GAEIYLEGSA FTSEKSIHSI FRTASMLCL 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.105 176.094 0.018 0.000 1.182 10 V CA 0.000 62.309 62.300 0.015 0.000 1.235 10 V CB 0.000 31.833 31.823 0.016 0.000 1.184 11 V N 4.784 124.709 119.914 0.019 0.000 2.387 11 V HA 0.627 4.747 4.120 0.001 0.000 0.260 11 V C 1.107 177.217 176.094 0.027 0.000 1.054 11 V CA 0.063 62.376 62.300 0.022 0.000 0.967 11 V CB 0.712 32.548 31.823 0.021 0.000 1.036 11 V HN 1.737 nan 8.190 nan 0.000 0.481 12 A N 6.480 129.318 122.820 0.030 0.000 2.371 12 A HA 0.650 4.971 4.320 0.001 0.000 0.257 12 A C 0.363 177.972 177.584 0.042 0.000 1.089 12 A CA -0.358 51.700 52.037 0.034 0.000 0.794 12 A CB 0.403 19.424 19.000 0.035 0.000 1.029 12 A HN 0.830 nan 8.150 nan 0.000 0.488 13 R N -0.222 120.305 120.500 0.045 0.000 2.637 13 R HA 0.586 4.927 4.340 0.001 0.000 0.291 13 R C -1.324 175.014 176.300 0.064 0.000 0.963 13 R CA -0.311 55.823 56.100 0.055 0.000 0.901 13 R CB 1.846 32.178 30.300 0.054 0.000 1.160 13 R HN 0.743 nan 8.270 nan 0.000 0.457 14 C N 3.002 122.350 119.300 0.080 0.000 2.607 14 C HA 0.364 4.824 4.460 0.001 0.000 0.350 14 C C -0.974 174.089 174.990 0.120 0.000 1.101 14 C CA -0.859 58.213 59.018 0.090 0.000 1.282 14 C CB 0.906 28.698 27.740 0.088 0.000 1.825 14 C HN 0.894 nan 8.230 nan 0.000 0.460 15 K N 6.234 126.706 120.400 0.119 0.000 2.253 15 K HA 0.683 5.003 4.320 0.001 0.000 0.277 15 K C -1.264 175.424 176.600 0.147 0.000 1.053 15 K CA -0.354 56.027 56.287 0.157 0.000 0.892 15 K CB 0.520 33.086 32.500 0.111 0.000 1.102 15 K HN 0.793 nan 8.250 nan 0.000 0.469 16 L N 4.663 126.015 121.223 0.215 0.000 2.341 16 L HA 0.497 4.837 4.340 0.001 0.000 0.278 16 L C -0.820 176.205 176.870 0.259 0.000 1.005 16 L CA -1.314 53.647 54.840 0.202 0.000 0.818 16 L CB 2.023 44.226 42.059 0.240 0.000 1.259 16 L HN 0.343 nan 8.230 nan 0.000 0.418 17 V N 4.354 124.380 119.914 0.188 0.000 2.495 17 V HA 0.452 4.573 4.120 0.001 0.000 0.298 17 V C -0.016 176.183 176.094 0.174 0.000 1.031 17 V CA -0.562 61.878 62.300 0.233 0.000 0.871 17 V CB 1.993 33.943 31.823 0.212 0.000 0.988 17 V HN 0.490 nan 8.190 nan 0.000 0.432 18 L N 5.968 127.300 121.223 0.182 0.000 2.295 18 L HA 0.854 5.195 4.340 0.001 0.000 0.285 18 L C -0.243 176.637 176.870 0.017 0.000 1.035 18 L CA -0.732 54.156 54.840 0.080 0.000 0.806 18 L CB 1.528 43.634 42.059 0.077 0.000 1.214 18 L HN 0.594 nan 8.230 nan 0.000 0.426 19 V N -0.527 119.311 119.914 -0.127 0.000 3.130 19 V HA 1.109 5.230 4.120 0.001 0.000 0.310 19 V C -0.152 175.497 176.094 -0.740 0.000 1.158 19 V CA -0.157 61.905 62.300 -0.398 0.000 1.029 19 V CB 1.785 33.420 31.823 -0.314 0.000 1.057 19 V HN 1.032 nan 8.190 nan 0.000 0.436 20 G N 0.786 108.752 108.800 -1.391 0.000 2.353 20 G HA2 0.307 4.267 3.960 0.001 0.000 0.308 20 G HA3 0.307 4.267 3.960 0.001 0.000 0.308 20 G C -1.674 172.985 174.900 -0.401 0.000 1.418 20 G CA -0.568 43.829 45.100 -1.172 0.000 0.966 20 G HN 0.966 nan 8.290 nan 0.000 0.638 21 D N -0.526 119.948 120.400 0.123 0.000 2.419 21 D HA 0.300 4.941 4.640 0.001 0.000 0.236 21 D C 1.241 177.638 176.300 0.162 0.000 1.165 21 D CA -0.004 54.197 54.000 0.334 0.000 0.882 21 D CB 1.259 42.240 40.800 0.301 0.000 1.201 21 D HN 0.352 nan 8.370 nan 0.000 0.443 22 V N 3.023 123.049 119.914 0.186 0.000 2.752 22 V HA -0.158 3.963 4.120 0.001 0.000 0.306 22 V C 1.110 177.191 176.094 -0.022 0.000 1.099 22 V CA 0.955 63.325 62.300 0.116 0.000 1.240 22 V CB 0.188 32.100 31.823 0.148 0.000 0.887 22 V HN 0.652 nan 8.190 nan 0.000 0.499 23 Q N 1.281 121.000 119.800 -0.135 0.000 2.406 23 Q HA -0.299 4.042 4.340 0.001 0.000 0.236 23 Q C 1.381 177.298 176.000 -0.139 0.000 0.799 23 Q CA 1.070 56.684 55.803 -0.315 0.000 1.286 23 Q CB -2.196 26.240 28.738 -0.503 0.000 1.615 23 Q HN 1.151 nan 8.270 nan 0.000 0.621 24 C N -2.335 116.933 119.300 -0.053 0.000 2.448 24 C HA 0.427 4.887 4.460 0.001 0.000 0.280 24 C C 1.632 176.597 174.990 -0.042 0.000 1.398 24 C CA 0.794 59.797 59.018 -0.026 0.000 1.774 24 C CB -0.354 27.391 27.740 0.009 0.000 1.888 24 C HN 0.964 nan 8.230 nan 0.000 0.519 25 G N 0.290 109.068 108.800 -0.037 0.000 2.173 25 G HA2 -0.138 3.822 3.960 0.001 0.000 0.142 25 G HA3 -0.138 3.822 3.960 0.001 0.000 0.142 25 G C 0.721 175.611 174.900 -0.015 0.000 1.019 25 G CA 0.223 45.311 45.100 -0.020 0.000 0.699 25 G HN 0.520 nan 8.290 nan 0.000 0.495 26 K N -0.055 120.332 120.400 -0.020 0.000 2.002 26 K HA -0.050 4.270 4.320 0.001 0.000 0.209 26 K C 2.515 179.100 176.600 -0.026 0.000 1.048 26 K CA 1.911 58.189 56.287 -0.016 0.000 0.930 26 K CB -0.324 32.164 32.500 -0.021 0.000 0.714 26 K HN 0.268 nan 8.250 nan 0.000 0.438 27 T N 1.218 115.758 114.554 -0.023 0.000 2.821 27 T HA -0.115 4.236 4.350 0.001 0.000 0.267 27 T C 2.016 176.652 174.700 -0.107 0.000 1.046 27 T CA 1.260 63.328 62.100 -0.052 0.000 1.139 27 T CB -0.263 68.602 68.868 -0.005 0.000 0.871 27 T HN 0.332 nan 8.240 nan 0.000 0.454 28 A N 1.626 124.396 122.820 -0.084 0.000 1.908 28 A HA -0.099 4.222 4.320 0.001 0.000 0.218 28 A C 2.362 179.933 177.584 -0.022 0.000 1.181 28 A CA 1.566 53.546 52.037 -0.095 0.000 0.627 28 A CB -0.713 18.261 19.000 -0.044 0.000 0.818 28 A HN 0.424 nan 8.150 nan 0.000 0.445 29 M N -0.751 118.840 119.600 -0.014 0.000 2.080 29 M HA -0.142 4.339 4.480 0.001 0.000 0.260 29 M C 2.171 178.364 176.300 -0.178 0.000 1.068 29 M CA 1.522 56.813 55.300 -0.015 0.000 1.109 29 M CB -0.527 32.123 32.600 0.083 0.000 1.342 29 M HN 0.411 nan 8.290 nan 0.000 0.405 30 L N -0.503 120.546 121.223 -0.290 0.000 2.093 30 L HA -0.224 4.117 4.340 0.001 0.000 0.208 30 L C 2.659 179.149 176.870 -0.634 0.000 1.085 30 L CA 1.148 55.625 54.840 -0.605 0.000 0.755 30 L CB -0.727 40.828 42.059 -0.840 0.000 0.904 30 L HN 0.412 nan 8.230 nan 0.000 0.435 31 Q N -0.489 119.063 119.800 -0.413 0.000 2.079 31 Q HA -0.147 4.194 4.340 0.001 0.000 0.200 31 Q C 2.415 178.333 176.000 -0.137 0.000 0.974 31 Q CA 1.329 56.996 55.803 -0.227 0.000 0.840 31 Q CB -0.257 28.410 28.738 -0.118 0.000 0.898 31 Q HN 0.381 nan 8.270 nan 0.000 0.430 32 V N 1.498 121.348 119.914 -0.107 0.000 2.261 32 V HA -0.260 3.861 4.120 0.001 0.000 0.246 32 V C 2.336 178.325 176.094 -0.175 0.000 1.047 32 V CA 1.635 63.896 62.300 -0.065 0.000 1.015 32 V CB -0.623 31.189 31.823 -0.019 0.000 0.642 32 V HN 0.259 nan 8.190 nan 0.000 0.446 33 L N 0.628 121.650 121.223 -0.335 0.000 1.994 33 L HA -0.102 4.239 4.340 0.001 0.000 0.208 33 L C 2.222 178.962 176.870 -0.216 0.000 1.071 33 L CA 2.685 57.246 54.840 -0.465 0.000 0.745 33 L CB -0.689 40.973 42.059 -0.663 0.000 0.892 33 L HN 0.218 nan 8.230 nan 0.000 0.431 34 A N -1.539 121.145 122.820 -0.228 0.000 2.044 34 A HA 0.060 4.380 4.320 0.001 0.000 0.213 34 A C 1.876 179.452 177.584 -0.013 0.000 1.169 34 A CA 0.866 52.842 52.037 -0.102 0.000 0.724 34 A CB -0.096 18.849 19.000 -0.091 0.000 0.840 34 A HN 0.511 nan 8.150 nan 0.000 0.463 35 K N -0.381 120.007 120.400 -0.021 0.000 2.438 35 K HA 0.145 4.465 4.320 0.001 0.000 0.206 35 K C -0.816 175.800 176.600 0.027 0.000 1.081 35 K CA 0.130 56.428 56.287 0.020 0.000 1.053 35 K CB 0.811 33.334 32.500 0.039 0.000 0.908 35 K HN 0.133 nan 8.250 nan 0.000 0.556 36 D N 0.819 121.239 120.400 0.033 0.000 2.708 36 D HA -0.199 4.441 4.640 0.001 0.000 0.236 36 D C -0.860 175.476 176.300 0.060 0.000 1.146 36 D CA 0.788 54.824 54.000 0.060 0.000 0.662 36 D CB -1.599 39.237 40.800 0.060 0.000 1.059 36 D HN 0.233 nan 8.370 nan 0.000 0.428 37 C N 1.230 120.564 119.300 0.056 0.000 2.535 37 C HA 0.515 4.975 4.460 0.001 0.000 0.319 37 C C -0.695 174.363 174.990 0.114 0.000 1.171 37 C CA -0.984 58.078 59.018 0.073 0.000 1.394 37 C CB 1.106 28.869 27.740 0.038 0.000 1.990 37 C HN 0.324 nan 8.230 nan 0.000 0.466 38 Y N 6.987 127.304 120.300 0.029 0.000 2.341 38 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 38 Y C -2.016 173.912 175.900 0.046 0.000 1.014 38 Y CA -1.871 56.256 58.100 0.046 0.000 1.111 38 Y CB 1.420 39.939 38.460 0.098 0.000 1.194 38 Y HN 0.594 nan 8.280 nan 0.000 0.462 39 P HA 0.209 nan 4.420 nan 0.000 0.270 39 P C -0.207 176.769 177.300 -0.539 0.000 1.551 39 P CA -0.192 62.660 63.100 -0.414 0.000 1.049 39 P CB 1.650 33.179 31.700 -0.285 0.000 1.397 40 E N 0.662 120.745 120.200 -0.195 0.000 2.150 40 E HA -0.037 4.314 4.350 0.001 0.000 0.193 40 E C 0.726 177.300 176.600 -0.042 0.000 0.985 40 E CA 1.171 57.566 56.400 -0.008 0.000 0.814 40 E CB -0.423 29.359 29.700 0.137 0.000 0.752 40 E HN 0.573 nan 8.360 nan 0.000 0.466 41 T N 1.040 115.572 114.554 -0.037 0.000 2.806 41 T HA 0.242 4.593 4.350 0.001 0.000 0.290 41 T C -0.685 174.026 174.700 0.018 0.000 0.966 41 T CA -0.404 61.695 62.100 -0.003 0.000 1.060 41 T CB 0.325 69.188 68.868 -0.007 0.000 0.927 41 T HN 0.263 nan 8.240 nan 0.000 0.485 42 Y N 4.745 124.998 120.300 -0.079 0.000 2.537 42 Y HA 0.384 4.937 4.550 0.004 0.000 0.339 42 Y C -0.680 175.186 175.900 -0.055 0.000 1.066 42 Y CA -0.791 57.266 58.100 -0.073 0.000 1.357 42 Y CB 0.091 38.519 38.460 -0.053 0.000 1.175 42 Y HN 0.303 nan 8.280 nan 0.000 0.525 43 V N 9.753 129.390 119.914 -0.461 0.000 2.350 43 V HA 0.327 4.447 4.120 0.001 0.000 0.285 43 V C -2.109 173.571 176.094 -0.690 0.000 1.014 43 V CA -2.032 59.936 62.300 -0.554 0.000 0.831 43 V CB 1.225 32.895 31.823 -0.256 0.000 1.000 43 V HN 0.723 nan 8.190 nan 0.000 0.433 44 P HA 0.161 nan 4.420 nan 0.000 0.265 44 P C 0.077 177.253 177.300 -0.208 0.000 1.193 44 P CA 0.184 63.018 63.100 -0.442 0.000 0.765 44 P CB 0.253 31.810 31.700 -0.238 0.000 0.823 45 T N 1.924 116.403 114.554 -0.125 0.000 2.897 45 T HA 0.179 4.530 4.350 0.001 0.000 0.294 45 T C 1.456 175.983 174.700 -0.288 0.000 1.004 45 T CA -0.471 61.531 62.100 -0.163 0.000 1.106 45 T CB 0.918 69.708 68.868 -0.130 0.000 0.949 45 T HN 0.014 nan 8.240 nan 0.000 0.520 46 V N 1.472 121.197 119.914 -0.315 0.000 2.607 46 V HA 0.387 4.508 4.120 0.001 0.000 0.228 46 V C -0.316 175.281 176.094 -0.828 0.000 1.106 46 V CA 0.758 62.731 62.300 -0.545 0.000 1.141 46 V CB -0.100 31.604 31.823 -0.198 0.000 0.808 46 V HN 0.743 nan 8.190 nan 0.000 0.501 47 F N -0.426 119.434 119.950 -0.149 0.000 2.608 47 F HA 0.694 5.223 4.527 0.002 0.000 0.309 47 F C -0.466 175.262 175.800 -0.119 0.000 1.103 47 F CA -0.709 57.237 58.000 -0.091 0.000 0.954 47 F CB 2.053 41.028 39.000 -0.041 0.000 1.267 47 F HN 0.007 nan 8.300 nan 0.000 0.444 48 E N 1.293 121.525 120.200 0.053 0.000 2.390 48 E HA 0.350 4.701 4.350 0.001 0.000 0.277 48 E C -1.624 174.798 176.600 -0.298 0.000 0.939 48 E CA -1.073 55.224 56.400 -0.171 0.000 0.769 48 E CB 2.636 32.200 29.700 -0.227 0.000 1.251 48 E HN 0.559 nan 8.360 nan 0.000 0.450 49 N N 0.378 118.750 118.700 -0.546 0.000 2.321 49 N HA 0.490 5.231 4.740 0.001 0.000 0.299 49 N C -1.444 173.696 175.510 -0.617 0.000 1.048 49 N CA -0.301 52.368 53.050 -0.634 0.000 0.836 49 N CB 1.221 39.248 38.487 -0.766 0.000 1.269 49 N HN 0.248 nan 8.380 nan 0.000 0.486 50 Y N -0.368 119.782 120.300 -0.251 0.000 2.570 50 Y HA 0.538 5.088 4.550 0.001 0.000 0.345 50 Y C -0.150 175.666 175.900 -0.140 0.000 1.014 50 Y CA -0.852 57.147 58.100 -0.169 0.000 1.063 50 Y CB 2.204 40.575 38.460 -0.148 0.000 1.272 50 Y HN 0.295 nan 8.280 nan 0.000 0.477 51 T N 0.867 115.456 114.554 0.058 0.000 2.812 51 T HA 0.844 5.195 4.350 0.001 0.000 0.282 51 T C -0.812 173.900 174.700 0.019 0.000 0.990 51 T CA -0.821 61.292 62.100 0.021 0.000 0.960 51 T CB 1.334 70.200 68.868 -0.004 0.000 0.948 51 T HN 0.783 nan 8.240 nan 0.000 0.438 52 A N 1.580 124.402 122.820 0.003 0.000 2.414 52 A HA 0.722 5.043 4.320 0.001 0.000 0.306 52 A C -0.420 177.171 177.584 0.012 0.000 1.054 52 A CA -0.782 51.249 52.037 -0.010 0.000 0.724 52 A CB 1.004 19.961 19.000 -0.072 0.000 1.267 52 A HN 0.977 nan 8.150 nan 0.000 0.418 53 C N 2.125 121.436 119.300 0.019 0.000 2.341 53 C HA 0.839 5.300 4.460 0.001 0.000 0.338 53 C C -0.250 174.761 174.990 0.035 0.000 1.257 53 C CA -0.419 58.615 59.018 0.026 0.000 1.883 53 C CB -0.038 27.714 27.740 0.019 0.000 2.334 53 C HN 0.901 nan 8.230 nan 0.000 0.524 54 L N -0.420 120.829 121.223 0.043 0.000 2.491 54 L HA 0.972 5.312 4.340 0.001 0.000 0.254 54 L C -0.390 176.503 176.870 0.039 0.000 1.048 54 L CA -1.016 53.852 54.840 0.047 0.000 0.855 54 L CB 0.411 42.519 42.059 0.081 0.000 1.466 54 L HN 0.625 nan 8.230 nan 0.000 0.409 55 E N -0.888 119.331 120.200 0.030 0.000 2.146 55 E HA 0.688 5.039 4.350 0.001 0.000 0.282 55 E C -0.013 176.607 176.600 0.033 0.000 0.989 55 E CA -0.019 56.396 56.400 0.025 0.000 0.799 55 E CB 0.662 30.370 29.700 0.013 0.000 1.088 55 E HN 1.341 nan 8.360 nan 0.000 0.397 56 T N 0.794 115.368 114.554 0.034 0.000 3.250 56 T HA 0.645 4.995 4.350 0.001 0.000 0.391 56 T C 0.979 175.695 174.700 0.026 0.000 1.502 56 T CA 1.348 63.469 62.100 0.036 0.000 1.320 56 T CB -0.755 68.140 68.868 0.045 0.000 1.102 56 T HN 1.671 nan 8.240 nan 0.000 0.610 57 E N 0.407 120.619 120.200 0.021 0.000 4.030 57 E HA -0.265 4.086 4.350 0.001 0.000 0.184 57 E C 0.997 177.605 176.600 0.013 0.000 1.169 57 E CA 2.507 58.916 56.400 0.016 0.000 2.421 57 E CB -2.154 27.555 29.700 0.016 0.000 1.757 57 E HN 1.724 nan 8.360 nan 0.000 0.445 58 E N 0.226 120.435 120.200 0.015 0.000 2.846 58 E HA 0.509 4.860 4.350 0.001 0.000 0.211 58 E C 0.225 176.834 176.600 0.015 0.000 0.975 58 E CA 0.365 56.773 56.400 0.013 0.000 1.211 58 E CB 0.814 30.521 29.700 0.012 0.000 1.052 58 E HN 0.888 nan 8.360 nan 0.000 0.487 59 Q N -0.240 119.570 119.800 0.018 0.000 2.340 59 Q HA 0.646 4.986 4.340 0.001 0.000 0.276 59 Q C -0.560 175.453 176.000 0.022 0.000 1.048 59 Q CA -0.363 55.452 55.803 0.020 0.000 0.832 59 Q CB 2.333 31.085 28.738 0.024 0.000 1.373 59 Q HN 0.433 nan 8.270 nan 0.000 0.409 60 R N 0.450 120.963 120.500 0.022 0.000 2.357 60 R HA 0.673 5.014 4.340 0.001 0.000 0.296 60 R C -0.382 175.936 176.300 0.030 0.000 1.052 60 R CA -0.298 55.816 56.100 0.024 0.000 0.988 60 R CB 0.565 30.876 30.300 0.019 0.000 1.025 60 R HN 0.363 nan 8.270 nan 0.000 0.469 61 V N 2.106 122.042 119.914 0.037 0.000 2.656 61 V HA 0.444 4.564 4.120 0.001 0.000 0.307 61 V C -0.240 175.881 176.094 0.046 0.000 1.051 61 V CA -1.039 61.288 62.300 0.045 0.000 0.893 61 V CB 2.043 33.900 31.823 0.056 0.000 0.999 61 V HN 0.919 nan 8.190 nan 0.000 0.426 62 E N 4.058 124.286 120.200 0.047 0.000 2.109 62 E HA 0.454 4.805 4.350 0.001 0.000 0.278 62 E C -1.349 175.287 176.600 0.061 0.000 0.954 62 E CA -0.426 56.002 56.400 0.046 0.000 0.779 62 E CB 1.431 31.155 29.700 0.040 0.000 1.093 62 E HN 0.562 nan 8.360 nan 0.000 0.401 63 L N 2.742 124.001 121.223 0.061 0.000 2.292 63 L HA 0.239 4.579 4.340 0.001 0.000 0.284 63 L C 0.545 177.465 176.870 0.084 0.000 1.065 63 L CA -0.420 54.470 54.840 0.082 0.000 0.806 63 L CB 1.517 43.620 42.059 0.073 0.000 1.175 63 L HN 0.316 nan 8.230 nan 0.000 0.431 64 S N 4.860 120.639 115.700 0.131 0.000 2.448 64 S HA 0.632 5.102 4.470 0.001 0.000 0.320 64 S C -0.678 174.070 174.600 0.246 0.000 1.071 64 S CA -0.605 57.690 58.200 0.158 0.000 1.113 64 S CB 0.144 63.482 63.200 0.229 0.000 0.972 64 S HN 0.423 nan 8.310 nan 0.000 0.465 65 L N 5.085 126.401 121.223 0.156 0.000 2.305 65 L HA 0.589 4.930 4.340 0.001 0.000 0.284 65 L C -1.107 175.872 176.870 0.181 0.000 1.013 65 L CA -0.558 54.414 54.840 0.219 0.000 0.819 65 L CB 1.229 43.350 42.059 0.103 0.000 1.227 65 L HN 0.637 nan 8.230 nan 0.000 0.417 66 W N 2.293 123.680 121.300 0.144 0.000 2.329 66 W HA 0.347 5.007 4.660 -0.000 0.000 0.312 66 W C -0.063 176.559 176.519 0.172 0.000 1.054 66 W CA -0.384 57.052 57.345 0.151 0.000 1.245 66 W CB 1.142 30.675 29.460 0.122 0.000 1.255 66 W HN 0.298 nan 8.180 nan 0.000 0.436 67 D N 2.330 122.920 120.400 0.317 0.000 2.232 67 D HA 0.364 5.004 4.640 0.001 0.000 0.242 67 D C -0.034 176.376 176.300 0.183 0.000 1.093 67 D CA 0.105 54.241 54.000 0.227 0.000 0.845 67 D CB 1.156 42.097 40.800 0.236 0.000 1.124 67 D HN 0.305 nan 8.370 nan 0.000 0.467 68 T N -0.189 114.411 114.554 0.076 0.000 2.930 68 T HA 0.500 4.850 4.350 0.001 0.000 0.290 68 T C 0.078 174.638 174.700 -0.233 0.000 1.052 68 T CA -0.915 61.107 62.100 -0.130 0.000 1.017 68 T CB 1.421 70.346 68.868 0.094 0.000 1.137 68 T HN 0.133 nan 8.240 nan 0.000 0.511 69 S N -0.201 115.232 115.700 -0.444 0.000 2.548 69 S HA 0.438 4.908 4.470 0.001 0.000 0.277 69 S C 1.593 176.238 174.600 0.076 0.000 1.315 69 S CA -0.144 57.930 58.200 -0.210 0.000 1.050 69 S CB 0.065 63.041 63.200 -0.374 0.000 0.918 69 S HN 1.042 nan 8.310 nan 0.000 0.497 70 G N 2.827 111.726 108.800 0.165 0.000 2.679 70 G HA2 0.029 3.989 3.960 0.001 0.000 0.212 70 G HA3 0.029 3.989 3.960 0.001 0.000 0.212 70 G C 0.569 175.753 174.900 0.472 0.000 1.137 70 G CA 0.091 45.407 45.100 0.360 0.000 0.787 70 G HN 0.697 nan 8.290 nan 0.000 0.534 71 S N 0.725 116.663 115.700 0.396 0.000 2.548 71 S HA 0.346 4.816 4.470 0.001 0.000 0.277 71 S C -0.894 173.907 174.600 0.334 0.000 1.315 71 S CA -1.302 57.114 58.200 0.361 0.000 1.050 71 S CB 1.582 65.013 63.200 0.386 0.000 0.918 71 S HN -0.027 nan 8.310 nan 0.000 0.497 72 P HA -0.077 nan 4.420 nan 0.000 0.222 72 P C 0.986 178.336 177.300 0.083 0.000 1.147 72 P CA 0.715 63.876 63.100 0.101 0.000 0.790 72 P CB -0.142 31.578 31.700 0.034 0.000 0.780 73 Y N -0.038 120.218 120.300 -0.073 0.000 2.228 73 Y HA -0.234 4.316 4.550 0.000 0.000 0.285 73 Y C 1.148 176.865 175.900 -0.305 0.000 1.178 73 Y CA 1.696 59.643 58.100 -0.255 0.000 1.202 73 Y CB -0.775 37.415 38.460 -0.449 0.000 0.974 73 Y HN -0.032 nan 8.280 nan 0.000 0.527 74 Y N -0.458 119.895 120.300 0.089 0.000 2.571 74 Y HA 0.119 4.669 4.550 0.000 0.000 0.275 74 Y C 1.548 177.499 175.900 0.085 0.000 1.179 74 Y CA -0.403 57.741 58.100 0.073 0.000 1.242 74 Y CB -0.236 38.313 38.460 0.150 0.000 1.126 74 Y HN 0.076 nan 8.280 nan 0.000 0.524 75 D N 0.269 120.748 120.400 0.132 0.000 2.144 75 D HA -0.162 4.478 4.640 0.001 0.000 0.199 75 D C 1.469 177.816 176.300 0.079 0.000 0.984 75 D CA 1.223 55.285 54.000 0.103 0.000 0.834 75 D CB -0.056 40.762 40.800 0.030 0.000 0.955 75 D HN 0.289 nan 8.370 nan 0.000 0.465 76 N N -0.220 118.500 118.700 0.033 0.000 2.289 76 N HA -0.098 4.643 4.740 0.001 0.000 0.184 76 N C 1.604 177.138 175.510 0.040 0.000 1.016 76 N CA 0.271 53.333 53.050 0.020 0.000 0.872 76 N CB 0.047 38.521 38.487 -0.023 0.000 0.973 76 N HN 0.098 nan 8.380 nan 0.000 0.433 77 V N -0.343 119.627 119.914 0.093 0.000 3.379 77 V HA 0.166 4.287 4.120 0.001 0.000 0.249 77 V C 2.153 178.282 176.094 0.060 0.000 1.184 77 V CA 0.250 62.600 62.300 0.084 0.000 1.106 77 V CB -0.007 31.913 31.823 0.162 0.000 0.826 77 V HN 0.090 nan 8.190 nan 0.000 0.465 78 R N 0.858 121.471 120.500 0.189 0.000 2.091 78 R HA -0.115 4.225 4.340 0.001 0.000 0.238 78 R C -0.416 175.662 176.300 -0.371 0.000 1.136 78 R CA 2.204 58.393 56.100 0.148 0.000 0.959 78 R CB -1.245 29.209 30.300 0.257 0.000 0.856 78 R HN 0.446 nan 8.270 nan 0.000 0.437 79 P HA -0.141 nan 4.420 nan 0.000 0.220 79 P C 0.908 177.859 177.300 -0.581 0.000 1.144 79 P CA 1.083 63.762 63.100 -0.702 0.000 0.800 79 P CB -0.057 31.615 31.700 -0.046 0.000 0.772 80 L N -0.856 120.155 121.223 -0.353 0.000 2.191 80 L HA -0.178 4.163 4.340 0.001 0.000 0.212 80 L C 1.909 178.521 176.870 -0.430 0.000 1.103 80 L CA 1.300 55.970 54.840 -0.282 0.000 0.769 80 L CB -0.842 41.087 42.059 -0.215 0.000 0.908 80 L HN 0.185 nan 8.230 nan 0.000 0.438 81 C N -3.426 115.528 119.300 -0.576 0.000 2.626 81 C HA 0.083 4.543 4.460 0.001 0.000 0.266 81 C C 2.172 176.794 174.990 -0.614 0.000 1.317 81 C CA -0.819 57.781 59.018 -0.698 0.000 1.716 81 C CB -1.553 25.846 27.740 -0.569 0.000 1.819 81 C HN 0.377 nan 8.230 nan 0.000 0.578 82 Y N 3.317 123.250 120.300 -0.612 0.000 2.509 82 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 82 Y C 1.850 177.371 175.900 -0.631 0.000 1.133 82 Y CA 0.067 57.723 58.100 -0.739 0.000 1.283 82 Y CB -1.180 36.541 38.460 -1.230 0.000 1.001 82 Y HN 0.390 nan 8.280 nan 0.000 0.555 83 S N 1.070 116.576 115.700 -0.323 0.000 2.546 83 S HA -0.021 4.449 4.470 0.001 0.000 0.290 83 S C 0.201 174.771 174.600 -0.049 0.000 1.290 83 S CA -0.006 58.194 58.200 0.001 0.000 1.069 83 S CB 0.344 63.574 63.200 0.050 0.000 0.846 83 S HN 0.439 nan 8.310 nan 0.000 0.495 84 D N -0.136 120.293 120.400 0.049 0.000 2.945 84 D HA -0.157 4.483 4.640 0.001 0.000 0.225 84 D C 0.098 176.395 176.300 -0.004 0.000 1.158 84 D CA 1.415 55.428 54.000 0.023 0.000 0.805 84 D CB -2.117 38.689 40.800 0.009 0.000 1.098 84 D HN 0.845 nan 8.370 nan 0.000 0.426 85 S N -0.576 115.113 115.700 -0.019 0.000 2.565 85 S HA 0.263 4.734 4.470 0.001 0.000 0.274 85 S C 0.980 175.590 174.600 0.016 0.000 1.309 85 S CA -0.609 57.578 58.200 -0.022 0.000 1.043 85 S CB 2.226 65.394 63.200 -0.054 0.000 0.939 85 S HN -0.033 nan 8.310 nan 0.000 0.504 86 D N 1.535 121.954 120.400 0.032 0.000 2.194 86 D HA 0.218 4.859 4.640 0.001 0.000 0.204 86 D C 0.688 177.004 176.300 0.026 0.000 0.964 86 D CA 1.201 55.222 54.000 0.036 0.000 0.846 86 D CB 0.174 41.004 40.800 0.049 0.000 0.962 86 D HN 0.774 nan 8.370 nan 0.000 0.490 87 A N 0.065 122.900 122.820 0.025 0.000 2.604 87 A HA 0.479 4.800 4.320 0.001 0.000 0.295 87 A C -1.233 176.351 177.584 0.000 0.000 1.067 87 A CA -0.589 51.453 52.037 0.007 0.000 0.683 87 A CB 1.635 20.640 19.000 0.008 0.000 1.281 87 A HN -0.105 nan 8.150 nan 0.000 0.407 88 V N 2.290 122.183 119.914 -0.036 0.000 2.394 88 V HA 0.373 4.494 4.120 0.001 0.000 0.282 88 V C -0.239 175.836 176.094 -0.032 0.000 1.031 88 V CA -0.340 61.931 62.300 -0.048 0.000 0.881 88 V CB 1.244 32.973 31.823 -0.156 0.000 0.982 88 V HN 0.662 nan 8.190 nan 0.000 0.451 89 L N 6.058 127.272 121.223 -0.015 0.000 2.259 89 L HA 0.453 4.794 4.340 0.001 0.000 0.288 89 L C -0.175 176.664 176.870 -0.052 0.000 1.051 89 L CA -0.219 54.596 54.840 -0.041 0.000 0.824 89 L CB 1.006 43.030 42.059 -0.059 0.000 1.206 89 L HN 0.490 nan 8.230 nan 0.000 0.429 90 L N 4.134 125.336 121.223 -0.035 0.000 2.295 90 L HA 0.301 4.641 4.340 0.001 0.000 0.288 90 L C -0.395 176.480 176.870 0.009 0.000 1.079 90 L CA -0.161 54.655 54.840 -0.039 0.000 0.830 90 L CB 0.602 42.682 42.059 0.035 0.000 1.200 90 L HN 0.738 nan 8.230 nan 0.000 0.438 91 C N 4.736 123.993 119.300 -0.072 0.000 2.366 91 C HA 0.711 5.171 4.460 0.001 0.000 0.345 91 C C -0.166 174.872 174.990 0.080 0.000 1.209 91 C CA -0.734 58.261 59.018 -0.038 0.000 2.050 91 C CB 0.824 28.502 27.740 -0.104 0.000 2.359 91 C HN 0.728 nan 8.230 nan 0.000 0.527 92 F N -0.313 119.626 119.950 -0.018 0.000 2.631 92 F HA 0.567 5.093 4.527 -0.001 0.000 0.308 92 F C -1.007 174.811 175.800 0.031 0.000 1.097 92 F CA -0.992 57.017 58.000 0.015 0.000 0.952 92 F CB 0.806 39.834 39.000 0.046 0.000 1.307 92 F HN 0.381 nan 8.300 nan 0.000 0.450 93 D N 2.722 123.197 120.400 0.125 0.000 2.316 93 D HA 0.263 4.903 4.640 0.001 0.000 0.245 93 D C 1.083 177.480 176.300 0.162 0.000 1.171 93 D CA 0.044 54.068 54.000 0.040 0.000 0.856 93 D CB 1.059 41.894 40.800 0.059 0.000 1.090 93 D HN 0.730 nan 8.370 nan 0.000 0.476 94 I N 2.407 122.997 120.570 0.033 0.000 2.423 94 I HA -0.290 3.881 4.170 0.001 0.000 0.254 94 I C 2.039 178.246 176.117 0.149 0.000 1.151 94 I CA 1.123 62.521 61.300 0.164 0.000 1.421 94 I CB 0.027 38.068 38.000 0.067 0.000 1.079 94 I HN 0.382 nan 8.210 nan 0.000 0.431 95 S N 0.074 115.829 115.700 0.093 0.000 2.603 95 S HA 0.097 4.568 4.470 0.001 0.000 0.220 95 S C 0.951 175.593 174.600 0.070 0.000 0.967 95 S CA -0.168 58.072 58.200 0.067 0.000 0.920 95 S CB -0.069 63.154 63.200 0.038 0.000 0.773 95 S HN 0.360 nan 8.310 nan 0.000 0.529 96 R N 2.022 122.586 120.500 0.106 0.000 2.585 96 R HA 0.286 4.627 4.340 0.001 0.000 0.278 96 R C -3.011 173.352 176.300 0.106 0.000 1.663 96 R CA -1.731 54.424 56.100 0.092 0.000 1.592 96 R CB 1.080 31.429 30.300 0.081 0.000 1.200 96 R HN 0.206 nan 8.270 nan 0.000 0.611 97 P HA 0.008 nan 4.420 nan 0.000 0.240 97 P C 0.429 177.742 177.300 0.021 0.000 1.594 97 P CA 0.987 64.108 63.100 0.036 0.000 1.184 97 P CB 0.426 32.138 31.700 0.020 0.000 1.915 98 E N -0.334 119.887 120.200 0.035 0.000 1.637 98 E HA -0.097 4.253 4.350 0.001 0.000 0.219 98 E C 1.271 177.916 176.600 0.074 0.000 1.053 98 E CA 0.654 57.078 56.400 0.040 0.000 1.275 98 E CB -1.207 28.520 29.700 0.044 0.000 4.322 98 E HN 0.341 nan 8.360 nan 0.000 0.847 99 T N -0.793 113.833 114.554 0.119 0.000 3.007 99 T HA 0.002 4.352 4.350 0.001 0.000 0.270 99 T C 2.050 176.848 174.700 0.164 0.000 1.107 99 T CA 1.672 63.885 62.100 0.187 0.000 1.118 99 T CB -0.096 68.906 68.868 0.224 0.000 0.889 99 T HN 0.336 nan 8.240 nan 0.000 0.506 100 V N 2.051 121.979 119.914 0.023 0.000 2.302 100 V HA 0.082 4.203 4.120 0.001 0.000 0.243 100 V C 3.013 179.046 176.094 -0.101 0.000 1.036 100 V CA 1.740 63.917 62.300 -0.205 0.000 1.020 100 V CB -1.375 30.226 31.823 -0.369 0.000 0.657 100 V HN 0.803 nan 8.190 nan 0.000 0.453 101 D N 0.043 120.412 120.400 -0.052 0.000 1.998 101 D HA -0.220 4.421 4.640 0.001 0.000 0.267 101 D C 2.108 178.388 176.300 -0.034 0.000 1.246 101 D CA 2.235 56.206 54.000 -0.048 0.000 1.065 101 D CB -1.111 39.675 40.800 -0.023 0.000 1.749 101 D HN 0.587 nan 8.370 nan 0.000 0.599 102 S N -0.956 114.734 115.700 -0.017 0.000 2.562 102 S HA 0.512 4.982 4.470 0.001 0.000 0.221 102 S C 2.138 176.733 174.600 -0.009 0.000 0.975 102 S CA 1.471 59.661 58.200 -0.017 0.000 0.918 102 S CB -0.172 63.016 63.200 -0.022 0.000 0.772 102 S HN 0.946 nan 8.310 nan 0.000 0.531 103 A N 0.936 123.772 122.820 0.027 0.000 1.903 103 A HA 0.279 4.600 4.320 0.001 0.000 0.213 103 A C 1.998 179.688 177.584 0.176 0.000 1.185 103 A CA 0.683 52.756 52.037 0.059 0.000 0.628 103 A CB -0.405 18.686 19.000 0.152 0.000 0.830 103 A HN 0.474 nan 8.150 nan 0.000 0.446 104 L N -0.342 121.003 121.223 0.204 0.000 2.191 104 L HA -0.208 4.132 4.340 0.001 0.000 0.212 104 L C 3.136 180.095 176.870 0.148 0.000 1.103 104 L CA 1.485 56.463 54.840 0.230 0.000 0.769 104 L CB -0.703 41.394 42.059 0.065 0.000 0.908 104 L HN 0.553 nan 8.230 nan 0.000 0.438 105 K N 0.873 121.307 120.400 0.058 0.000 1.984 105 K HA -0.215 4.105 4.320 0.001 0.000 0.209 105 K C 2.131 178.739 176.600 0.014 0.000 1.046 105 K CA 1.677 57.980 56.287 0.027 0.000 0.934 105 K CB -0.770 31.727 32.500 -0.004 0.000 0.717 105 K HN 0.251 nan 8.250 nan 0.000 0.438 106 K N -0.816 119.554 120.400 -0.051 0.000 2.052 106 K HA -0.241 4.079 4.320 0.001 0.000 0.215 106 K C 2.090 178.616 176.600 -0.123 0.000 1.053 106 K CA 2.445 58.642 56.287 -0.151 0.000 0.934 106 K CB -0.484 31.821 32.500 -0.325 0.000 0.717 106 K HN 0.687 nan 8.250 nan 0.000 0.450 107 W N 0.471 121.802 121.300 0.051 0.000 2.355 107 W HA -0.160 4.499 4.660 -0.002 0.000 0.309 107 W C 2.705 179.249 176.519 0.042 0.000 1.206 107 W CA 1.010 58.394 57.345 0.065 0.000 1.284 107 W CB -0.262 29.240 29.460 0.071 0.000 1.145 107 W HN 0.221 nan 8.180 nan 0.000 0.502 108 R N 0.310 120.957 120.500 0.245 0.000 2.096 108 R HA -0.104 4.237 4.340 0.001 0.000 0.235 108 R C 1.940 178.295 176.300 0.092 0.000 1.127 108 R CA 2.193 58.374 56.100 0.134 0.000 0.968 108 R CB -1.065 29.287 30.300 0.087 0.000 0.861 108 R HN -0.025 nan 8.270 nan 0.000 0.440 109 T N 0.253 114.853 114.554 0.077 0.000 2.777 109 T HA -0.114 4.237 4.350 0.001 0.000 0.266 109 T C 1.489 176.238 174.700 0.083 0.000 1.040 109 T CA 1.403 63.535 62.100 0.055 0.000 1.141 109 T CB -0.210 68.672 68.868 0.024 0.000 0.868 109 T HN 0.454 nan 8.240 nan 0.000 0.444 110 E N 0.668 120.937 120.200 0.115 0.000 2.085 110 E HA -0.136 4.215 4.350 0.001 0.000 0.194 110 E C 2.049 178.774 176.600 0.209 0.000 0.994 110 E CA 1.123 57.636 56.400 0.187 0.000 0.801 110 E CB -0.237 29.619 29.700 0.259 0.000 0.743 110 E HN 0.506 nan 8.360 nan 0.000 0.453 111 I N 0.499 121.136 120.570 0.112 0.000 2.252 111 I HA -0.237 3.933 4.170 0.001 0.000 0.245 111 I C 2.471 178.614 176.117 0.044 0.000 1.102 111 I CA 0.413 61.679 61.300 -0.057 0.000 1.385 111 I CB -0.250 37.670 38.000 -0.134 0.000 1.064 111 I HN 0.204 nan 8.210 nan 0.000 0.414 112 L N 0.937 122.193 121.223 0.055 0.000 2.012 112 L HA -0.261 4.080 4.340 0.001 0.000 0.210 112 L C 1.955 178.864 176.870 0.065 0.000 1.073 112 L CA 2.041 56.911 54.840 0.051 0.000 0.748 112 L CB -0.790 41.292 42.059 0.038 0.000 0.891 112 L HN 0.203 nan 8.230 nan 0.000 0.431 113 D N -2.003 118.449 120.400 0.087 0.000 2.221 113 D HA -0.248 4.393 4.640 0.001 0.000 0.204 113 D C 1.916 178.287 176.300 0.117 0.000 0.982 113 D CA 1.270 55.322 54.000 0.087 0.000 0.857 113 D CB -0.189 40.669 40.800 0.097 0.000 0.934 113 D HN 0.478 nan 8.370 nan 0.000 0.475 114 Y N 0.208 120.562 120.300 0.091 0.000 2.109 114 Y HA -0.072 4.478 4.550 0.001 0.000 0.285 114 Y C 0.564 176.498 175.900 0.057 0.000 1.131 114 Y CA 0.863 59.034 58.100 0.118 0.000 1.121 114 Y CB 0.267 38.869 38.460 0.236 0.000 0.987 114 Y HN 0.055 nan 8.280 nan 0.000 0.495 115 C N 2.082 121.418 119.300 0.060 0.000 3.018 115 C HA 0.305 4.765 4.460 0.001 0.000 0.413 115 C C -2.111 172.901 174.990 0.035 0.000 1.015 115 C CA -1.257 57.740 59.018 -0.036 0.000 1.233 115 C CB 0.848 28.561 27.740 -0.044 0.000 1.630 115 C HN 0.379 nan 8.230 nan 0.000 0.532 116 P HA -0.014 nan 4.420 nan 0.000 0.231 116 P C 1.138 178.444 177.300 0.011 0.000 1.158 116 P CA 1.052 64.158 63.100 0.010 0.000 0.763 116 P CB 0.299 31.999 31.700 0.000 0.000 0.805 117 S N -1.374 114.335 115.700 0.014 0.000 2.528 117 S HA 0.046 4.517 4.470 0.001 0.000 0.219 117 S C 0.731 175.344 174.600 0.023 0.000 0.985 117 S CA 0.283 58.492 58.200 0.015 0.000 0.914 117 S CB -0.470 62.737 63.200 0.013 0.000 0.776 117 S HN 0.187 nan 8.310 nan 0.000 0.526 118 T N 2.975 117.549 114.554 0.033 0.000 2.814 118 T HA 0.168 4.519 4.350 0.001 0.000 0.297 118 T C 0.066 174.767 174.700 0.001 0.000 0.956 118 T CA -0.230 61.884 62.100 0.024 0.000 1.123 118 T CB 0.647 69.530 68.868 0.026 0.000 0.902 118 T HN 0.332 nan 8.240 nan 0.000 0.528 119 R N 2.644 123.144 120.500 0.001 0.000 2.537 119 R HA 0.338 4.679 4.340 0.001 0.000 0.280 119 R C -1.180 175.112 176.300 -0.014 0.000 1.058 119 R CA -0.163 55.936 56.100 -0.002 0.000 1.057 119 R CB 0.280 30.582 30.300 0.004 0.000 0.973 119 R HN 0.405 nan 8.270 nan 0.000 0.438 120 V N 5.989 125.898 119.914 -0.008 0.000 2.540 120 V HA 0.381 4.501 4.120 0.001 0.000 0.302 120 V C -0.912 175.182 176.094 -0.000 0.000 1.035 120 V CA -0.958 61.336 62.300 -0.010 0.000 0.873 120 V CB 1.621 33.444 31.823 -0.001 0.000 0.992 120 V HN 0.569 nan 8.190 nan 0.000 0.428 121 L N 5.010 126.228 121.223 -0.008 0.000 2.346 121 L HA 0.592 4.932 4.340 0.001 0.000 0.276 121 L C -0.490 176.389 176.870 0.014 0.000 1.006 121 L CA -0.529 54.305 54.840 -0.010 0.000 0.817 121 L CB 1.499 43.524 42.059 -0.057 0.000 1.272 121 L HN 0.521 nan 8.230 nan 0.000 0.421 122 L N 4.856 126.123 121.223 0.072 0.000 2.275 122 L HA 0.566 4.907 4.340 0.001 0.000 0.288 122 L C -0.765 176.179 176.870 0.123 0.000 1.046 122 L CA 0.132 55.078 54.840 0.177 0.000 0.805 122 L CB 0.585 42.830 42.059 0.310 0.000 1.193 122 L HN 0.285 nan 8.230 nan 0.000 0.426 123 I N 5.151 125.757 120.570 0.061 0.000 2.410 123 I HA 0.391 4.561 4.170 0.001 0.000 0.286 123 I C 0.623 176.571 176.117 -0.282 0.000 1.009 123 I CA -0.465 60.743 61.300 -0.153 0.000 1.111 123 I CB 1.071 38.954 38.000 -0.196 0.000 1.262 123 I HN 0.674 nan 8.210 nan 0.000 0.443 124 G N 5.264 113.814 108.800 -0.417 0.000 2.353 124 G HA2 0.459 4.419 3.960 0.001 0.000 0.284 124 G HA3 0.459 4.419 3.960 0.001 0.000 0.284 124 G C -0.519 174.131 174.900 -0.418 0.000 1.172 124 G CA -0.078 44.607 45.100 -0.692 0.000 0.854 124 G HN 0.669 nan 8.290 nan 0.000 0.485 125 C N 1.339 120.389 119.300 -0.416 0.000 2.529 125 C HA 0.650 5.110 4.460 0.001 0.000 0.329 125 C C 0.511 175.435 174.990 -0.110 0.000 1.194 125 C CA -0.798 58.102 59.018 -0.196 0.000 1.779 125 C CB 1.415 29.064 27.740 -0.153 0.000 2.322 125 C HN 0.963 nan 8.230 nan 0.000 0.500 126 K N -0.095 120.287 120.400 -0.029 0.000 3.161 126 K HA -0.185 4.136 4.320 0.001 0.000 0.270 126 K C 0.947 177.563 176.600 0.026 0.000 1.115 126 K CA 0.775 57.075 56.287 0.021 0.000 0.789 126 K CB -2.037 30.473 32.500 0.017 0.000 1.256 126 K HN 1.043 nan 8.250 nan 0.000 0.492 127 T N -1.411 113.153 114.554 0.017 0.000 2.929 127 T HA -0.193 4.157 4.350 0.001 0.000 0.271 127 T C 1.514 176.240 174.700 0.043 0.000 1.085 127 T CA 1.524 63.644 62.100 0.034 0.000 1.125 127 T CB -0.254 68.634 68.868 0.033 0.000 0.874 127 T HN 0.487 nan 8.240 nan 0.000 0.494 128 D N 1.800 122.230 120.400 0.050 0.000 2.263 128 D HA -0.120 4.521 4.640 0.001 0.000 0.208 128 D C 1.926 178.265 176.300 0.066 0.000 0.971 128 D CA 0.671 54.705 54.000 0.058 0.000 0.867 128 D CB -0.448 40.408 40.800 0.094 0.000 0.929 128 D HN 0.434 nan 8.370 nan 0.000 0.492 129 L N -0.008 121.255 121.223 0.065 0.000 2.552 129 L HA 0.048 4.388 4.340 0.001 0.000 0.227 129 L C 2.777 179.673 176.870 0.044 0.000 1.146 129 L CA 0.036 54.908 54.840 0.053 0.000 0.858 129 L CB -0.355 41.730 42.059 0.044 0.000 0.969 129 L HN -0.045 nan 8.230 nan 0.000 0.451 130 R N 0.489 121.018 120.500 0.047 0.000 2.120 130 R HA -0.153 4.188 4.340 0.001 0.000 0.234 130 R C 1.920 178.240 176.300 0.034 0.000 1.123 130 R CA 1.890 58.017 56.100 0.046 0.000 0.975 130 R CB 0.011 30.345 30.300 0.056 0.000 0.866 130 R HN 0.400 nan 8.270 nan 0.000 0.446 131 T N -3.143 111.429 114.554 0.030 0.000 3.092 131 T HA 0.074 4.424 4.350 0.001 0.000 0.258 131 T C -0.120 174.593 174.700 0.021 0.000 1.031 131 T CA -0.451 61.663 62.100 0.022 0.000 0.925 131 T CB 0.176 69.054 68.868 0.017 0.000 1.036 131 T HN 0.043 nan 8.240 nan 0.000 0.544 132 D N 1.043 121.459 120.400 0.027 0.000 2.383 132 D HA 0.204 4.844 4.640 0.001 0.000 0.252 132 D C 1.077 177.385 176.300 0.014 0.000 1.166 132 D CA -0.500 53.516 54.000 0.027 0.000 0.879 132 D CB 0.914 41.736 40.800 0.035 0.000 1.164 132 D HN 0.025 nan 8.370 nan 0.000 0.462 133 L N 3.374 124.604 121.223 0.012 0.000 2.109 133 L HA -0.068 4.273 4.340 0.001 0.000 0.207 133 L C 2.017 178.884 176.870 -0.005 0.000 1.086 133 L CA 1.401 56.242 54.840 0.003 0.000 0.760 133 L CB -0.481 41.581 42.059 0.005 0.000 0.910 133 L HN 0.453 nan 8.230 nan 0.000 0.437 134 S N -0.992 114.709 115.700 0.002 0.000 2.353 134 S HA -0.215 4.255 4.470 0.001 0.000 0.222 134 S C 1.815 176.405 174.600 -0.016 0.000 1.035 134 S CA 1.897 60.095 58.200 -0.002 0.000 1.025 134 S CB -0.749 62.456 63.200 0.008 0.000 0.902 134 S HN 0.573 nan 8.310 nan 0.000 0.440 135 T N 3.224 117.774 114.554 -0.008 0.000 2.635 135 T HA -0.087 4.264 4.350 0.001 0.000 0.267 135 T C 1.798 176.479 174.700 -0.032 0.000 1.040 135 T CA 1.312 63.405 62.100 -0.012 0.000 1.156 135 T CB -0.658 68.214 68.868 0.006 0.000 0.863 135 T HN 0.218 nan 8.240 nan 0.000 0.430 136 L N -0.102 121.104 121.223 -0.028 0.000 1.989 136 L HA -0.133 4.208 4.340 0.001 0.000 0.211 136 L C 2.788 179.606 176.870 -0.087 0.000 1.071 136 L CA 1.559 56.375 54.840 -0.040 0.000 0.749 136 L CB -0.484 41.562 42.059 -0.022 0.000 0.890 136 L HN 0.302 nan 8.230 nan 0.000 0.431 137 M N -1.057 118.482 119.600 -0.102 0.000 2.156 137 M HA -0.205 4.275 4.480 0.001 0.000 0.264 137 M C 2.270 178.320 176.300 -0.416 0.000 1.067 137 M CA 1.511 56.703 55.300 -0.180 0.000 1.131 137 M CB -0.371 32.167 32.600 -0.103 0.000 1.368 137 M HN 0.204 nan 8.290 nan 0.000 0.416 138 E N 0.937 120.963 120.200 -0.290 0.000 2.097 138 E HA -0.218 4.133 4.350 0.001 0.000 0.196 138 E C 1.847 178.267 176.600 -0.301 0.000 1.000 138 E CA 1.231 57.452 56.400 -0.298 0.000 0.804 138 E CB -0.050 29.618 29.700 -0.053 0.000 0.740 138 E HN 0.497 nan 8.360 nan 0.000 0.454 139 L N -0.063 121.053 121.223 -0.178 0.000 2.240 139 L HA -0.056 4.284 4.340 0.001 0.000 0.211 139 L C 2.877 179.683 176.870 -0.107 0.000 1.106 139 L CA 0.813 55.597 54.840 -0.093 0.000 0.793 139 L CB -0.375 41.660 42.059 -0.040 0.000 0.927 139 L HN 0.213 nan 8.230 nan 0.000 0.446 140 S N 0.538 116.131 115.700 -0.179 0.000 2.383 140 S HA -0.225 4.246 4.470 0.001 0.000 0.227 140 S C 1.768 176.341 174.600 -0.045 0.000 1.026 140 S CA 1.647 59.783 58.200 -0.107 0.000 0.981 140 S CB -0.593 62.544 63.200 -0.105 0.000 0.818 140 S HN 0.653 nan 8.310 nan 0.000 0.472 141 H N -0.081 118.994 119.070 0.009 0.000 2.539 141 H HA 0.381 4.939 4.556 0.003 0.000 0.267 141 H C 1.191 176.523 175.328 0.007 0.000 0.982 141 H CA 0.375 56.428 56.048 0.007 0.000 1.146 141 H CB -0.426 29.340 29.762 0.007 0.000 1.382 141 H HN 0.594 nan 8.280 nan 0.000 0.577 142 Q N 0.968 120.864 119.800 0.160 0.000 2.280 142 Q HA 0.142 4.482 4.340 0.001 0.000 0.201 142 Q C -0.124 175.907 176.000 0.050 0.000 0.890 142 Q CA -0.210 55.651 55.803 0.097 0.000 0.947 142 Q CB 0.469 29.252 28.738 0.075 0.000 1.081 142 Q HN 0.326 nan 8.270 nan 0.000 0.502 143 K N 1.124 121.549 120.400 0.042 0.000 3.096 143 K HA -0.185 4.136 4.320 0.001 0.000 0.266 143 K C -0.543 176.063 176.600 0.011 0.000 1.043 143 K CA 0.621 56.921 56.287 0.022 0.000 0.758 143 K CB -0.826 31.688 32.500 0.023 0.000 1.260 143 K HN 0.312 nan 8.250 nan 0.000 0.481 144 Q N -1.126 118.676 119.800 0.004 0.000 2.587 144 Q HA 0.825 5.166 4.340 0.001 0.000 0.293 144 Q C -0.921 175.075 176.000 -0.006 0.000 1.083 144 Q CA -0.606 55.198 55.803 0.001 0.000 0.792 144 Q CB 2.673 31.415 28.738 0.007 0.000 1.484 144 Q HN 0.268 nan 8.270 nan 0.000 0.446 145 A N 0.787 123.608 122.820 0.002 0.000 2.594 145 A HA 0.718 5.039 4.320 0.001 0.000 0.295 145 A C -2.708 174.889 177.584 0.022 0.000 1.071 145 A CA -1.317 50.723 52.037 0.006 0.000 0.685 145 A CB 1.166 20.170 19.000 0.007 0.000 1.285 145 A HN 0.372 nan 8.150 nan 0.000 0.405 146 P HA 0.094 nan 4.420 nan 0.000 0.266 146 P C -0.257 177.086 177.300 0.072 0.000 1.186 146 P CA 0.007 63.142 63.100 0.058 0.000 0.767 146 P CB 0.194 31.928 31.700 0.057 0.000 0.820 147 I N 1.686 122.324 120.570 0.113 0.000 2.587 147 I HA -0.024 4.147 4.170 0.001 0.000 0.284 147 I C 1.291 177.480 176.117 0.120 0.000 1.134 147 I CA 0.489 61.860 61.300 0.119 0.000 1.410 147 I CB -0.609 37.540 38.000 0.248 0.000 1.392 147 I HN 0.403 nan 8.210 nan 0.000 0.545 148 S N 6.425 122.168 115.700 0.072 0.000 2.614 148 S HA 0.100 4.571 4.470 0.001 0.000 0.265 148 S C 1.118 175.783 174.600 0.108 0.000 1.303 148 S CA -0.344 57.917 58.200 0.101 0.000 1.000 148 S CB 0.858 64.103 63.200 0.075 0.000 0.935 148 S HN 0.574 nan 8.310 nan 0.000 0.551 149 Y N 1.296 121.655 120.300 0.099 0.000 2.114 149 Y HA -0.183 4.368 4.550 0.001 0.000 0.282 149 Y C 2.257 178.177 175.900 0.033 0.000 1.165 149 Y CA 2.441 60.638 58.100 0.162 0.000 1.148 149 Y CB -0.592 37.967 38.460 0.163 0.000 0.972 149 Y HN 0.908 nan 8.280 nan 0.000 0.504 150 E N -0.291 119.916 120.200 0.012 0.000 2.058 150 E HA -0.303 4.048 4.350 0.001 0.000 0.194 150 E C 2.205 178.683 176.600 -0.203 0.000 0.997 150 E CA 1.741 58.091 56.400 -0.082 0.000 0.801 150 E CB -0.230 29.481 29.700 0.018 0.000 0.746 150 E HN 0.652 nan 8.360 nan 0.000 0.450 151 Q N -0.278 119.416 119.800 -0.176 0.000 2.084 151 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 151 Q C 2.366 178.138 176.000 -0.381 0.000 0.978 151 Q CA 1.214 56.890 55.803 -0.212 0.000 0.844 151 Q CB -0.272 28.385 28.738 -0.135 0.000 0.898 151 Q HN 0.367 nan 8.270 nan 0.000 0.426 152 G N 0.501 108.930 108.800 -0.619 0.000 2.476 152 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 152 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 152 G C 1.473 175.760 174.900 -1.021 0.000 1.164 152 G CA 1.146 45.453 45.100 -1.321 0.000 0.768 152 G HN 0.397 nan 8.290 nan 0.000 0.560 153 C N 0.821 119.686 119.300 -0.725 0.000 2.429 153 C HA 0.193 4.653 4.460 0.001 0.000 0.277 153 C C 3.543 178.406 174.990 -0.211 0.000 1.262 153 C CA 0.798 59.614 59.018 -0.336 0.000 1.733 153 C CB -0.984 26.592 27.740 -0.274 0.000 2.010 153 C HN 0.581 nan 8.230 nan 0.000 0.483 154 A N 0.485 123.173 122.820 -0.220 0.000 1.898 154 A HA -0.084 4.236 4.320 0.001 0.000 0.216 154 A C 1.970 179.465 177.584 -0.148 0.000 1.181 154 A CA 1.483 53.430 52.037 -0.149 0.000 0.620 154 A CB -0.552 18.369 19.000 -0.132 0.000 0.819 154 A HN 0.591 nan 8.150 nan 0.000 0.442 155 I N -0.069 120.376 120.570 -0.209 0.000 2.226 155 I HA -0.280 3.891 4.170 0.001 0.000 0.245 155 I C 2.961 179.006 176.117 -0.120 0.000 1.100 155 I CA 1.045 62.230 61.300 -0.192 0.000 1.374 155 I CB -0.359 37.461 38.000 -0.301 0.000 1.057 155 I HN 0.338 nan 8.210 nan 0.000 0.413 156 A N 0.785 123.545 122.820 -0.099 0.000 1.908 156 A HA -0.299 4.021 4.320 0.001 0.000 0.218 156 A C 2.415 179.988 177.584 -0.018 0.000 1.181 156 A CA 2.183 54.213 52.037 -0.011 0.000 0.627 156 A CB -0.622 18.405 19.000 0.046 0.000 0.818 156 A HN 0.397 nan 8.150 nan 0.000 0.445 157 K N -0.072 120.305 120.400 -0.038 0.000 2.026 157 K HA -0.252 4.069 4.320 0.001 0.000 0.208 157 K C 2.348 178.932 176.600 -0.028 0.000 1.048 157 K CA 1.820 58.090 56.287 -0.028 0.000 0.929 157 K CB -0.259 32.220 32.500 -0.035 0.000 0.713 157 K HN 0.776 nan 8.250 nan 0.000 0.439 158 Q N 0.196 119.971 119.800 -0.042 0.000 2.297 158 Q HA -0.085 4.255 4.340 0.001 0.000 0.204 158 Q C 1.508 177.493 176.000 -0.025 0.000 0.962 158 Q CA 0.906 56.687 55.803 -0.036 0.000 0.879 158 Q CB 0.014 28.723 28.738 -0.049 0.000 0.947 158 Q HN 0.356 nan 8.270 nan 0.000 0.462 159 L N 0.419 121.629 121.223 -0.022 0.000 2.592 159 L HA 0.308 4.649 4.340 0.001 0.000 0.227 159 L C 0.889 177.763 176.870 0.006 0.000 1.127 159 L CA 0.253 55.091 54.840 -0.003 0.000 0.884 159 L CB 0.057 42.119 42.059 0.005 0.000 1.065 159 L HN 0.519 nan 8.230 nan 0.000 0.457 160 G N 1.077 109.878 108.800 0.002 0.000 2.249 160 G HA2 -0.279 3.682 3.960 0.001 0.000 0.273 160 G HA3 -0.279 3.682 3.960 0.001 0.000 0.273 160 G C 0.342 175.250 174.900 0.012 0.000 1.036 160 G CA 0.267 45.371 45.100 0.006 0.000 0.824 160 G HN 0.501 nan 8.290 nan 0.000 0.504 161 A N -0.653 122.178 122.820 0.018 0.000 2.340 161 A HA 0.705 5.025 4.320 0.001 0.000 0.268 161 A C 1.158 178.758 177.584 0.026 0.000 1.100 161 A CA 0.460 52.514 52.037 0.027 0.000 0.803 161 A CB 0.476 19.505 19.000 0.049 0.000 1.043 161 A HN 0.433 nan 8.150 nan 0.000 0.488 162 E N 0.354 120.566 120.200 0.021 0.000 2.208 162 E HA 0.035 4.386 4.350 0.001 0.000 0.193 162 E C 0.033 176.650 176.600 0.028 0.000 0.988 162 E CA 0.924 57.336 56.400 0.019 0.000 0.828 162 E CB 0.130 29.837 29.700 0.012 0.000 0.763 162 E HN 0.633 nan 8.360 nan 0.000 0.478 163 I N -1.160 119.433 120.570 0.038 0.000 2.984 163 I HA 0.189 4.359 4.170 0.001 0.000 0.303 163 I C -1.926 174.252 176.117 0.102 0.000 1.381 163 I CA -1.067 60.266 61.300 0.055 0.000 0.988 163 I CB 1.999 40.011 38.000 0.020 0.000 1.307 163 I HN -0.207 nan 8.210 nan 0.000 0.460 164 Y N 6.597 126.888 120.300 -0.015 0.000 2.331 164 Y HA 0.759 5.310 4.550 0.001 0.000 0.338 164 Y C -1.673 174.238 175.900 0.018 0.000 0.976 164 Y CA -0.545 57.545 58.100 -0.016 0.000 1.137 164 Y CB 1.011 39.420 38.460 -0.085 0.000 1.172 164 Y HN 0.363 nan 8.280 nan 0.000 0.478 165 L N 6.209 127.064 121.223 -0.613 0.000 2.341 165 L HA 0.635 4.975 4.340 0.001 0.000 0.267 165 L C -0.997 175.417 176.870 -0.760 0.000 1.009 165 L CA -0.904 53.620 54.840 -0.528 0.000 0.819 165 L CB 2.452 44.333 42.059 -0.297 0.000 1.323 165 L HN 0.719 nan 8.230 nan 0.000 0.425 166 E N 0.627 120.543 120.200 -0.473 0.000 2.433 166 E HA 0.859 5.209 4.350 0.001 0.000 0.278 166 E C -1.026 175.477 176.600 -0.162 0.000 0.976 166 E CA -0.972 55.229 56.400 -0.331 0.000 0.793 166 E CB 2.710 32.281 29.700 -0.216 0.000 1.311 166 E HN 0.618 nan 8.360 nan 0.000 0.460 167 G N -0.135 108.595 108.800 -0.118 0.000 2.619 167 G HA2 0.501 4.462 3.960 0.001 0.000 0.305 167 G HA3 0.501 4.462 3.960 0.001 0.000 0.305 167 G C -1.541 173.338 174.900 -0.034 0.000 1.330 167 G CA -0.373 44.689 45.100 -0.063 0.000 0.789 167 G HN 0.510 nan 8.290 nan 0.000 0.487 168 S N -1.065 114.628 115.700 -0.012 0.000 2.721 168 S HA 0.549 5.019 4.470 0.001 0.000 0.264 168 S C 0.990 175.605 174.600 0.025 0.000 1.161 168 S CA 0.679 58.888 58.200 0.016 0.000 1.113 168 S CB 0.865 64.067 63.200 0.004 0.000 1.079 168 S HN 1.659 nan 8.310 nan 0.000 0.479 169 A N 4.221 127.091 122.820 0.084 0.000 1.972 169 A HA 0.056 4.376 4.320 0.001 0.000 0.219 169 A C 1.575 179.166 177.584 0.012 0.000 1.169 169 A CA 1.288 53.404 52.037 0.131 0.000 0.635 169 A CB -0.770 18.398 19.000 0.279 0.000 0.810 169 A HN 0.939 nan 8.150 nan 0.000 0.446 170 F N 1.079 120.853 119.950 -0.293 0.000 2.163 170 F HA -0.146 4.382 4.527 0.002 0.000 0.297 170 F C 2.400 177.956 175.800 -0.407 0.000 1.094 170 F CA 1.836 59.412 58.000 -0.707 0.000 1.290 170 F CB 0.256 38.992 39.000 -0.439 0.000 1.017 170 F HN 0.345 nan 8.300 nan 0.000 0.483 171 T N -3.996 110.357 114.554 -0.336 0.000 3.003 171 T HA 0.196 4.547 4.350 0.001 0.000 0.261 171 T C 0.439 175.015 174.700 -0.206 0.000 1.003 171 T CA 0.240 62.109 62.100 -0.385 0.000 0.917 171 T CB 0.242 68.922 68.868 -0.313 0.000 1.084 171 T HN 0.071 nan 8.240 nan 0.000 0.522 172 S N 0.423 116.048 115.700 -0.125 0.000 2.511 172 S HA 0.296 4.766 4.470 0.001 0.000 0.233 172 S C 0.402 174.990 174.600 -0.021 0.000 1.104 172 S CA -0.590 57.571 58.200 -0.066 0.000 1.129 172 S CB 1.087 64.257 63.200 -0.049 0.000 1.159 172 S HN 0.327 nan 8.310 nan 0.000 0.451 173 E N 2.670 122.872 120.200 0.003 0.000 2.153 173 E HA -0.163 4.188 4.350 0.001 0.000 0.194 173 E C 1.702 178.400 176.600 0.162 0.000 0.988 173 E CA 0.766 57.205 56.400 0.066 0.000 0.811 173 E CB 0.062 29.822 29.700 0.101 0.000 0.746 173 E HN 0.663 nan 8.360 nan 0.000 0.466 174 K N 1.152 121.630 120.400 0.129 0.000 2.148 174 K HA -0.131 4.190 4.320 0.001 0.000 0.204 174 K C 2.295 178.952 176.600 0.095 0.000 1.050 174 K CA 1.390 57.759 56.287 0.137 0.000 0.942 174 K CB -0.010 32.521 32.500 0.053 0.000 0.724 174 K HN 0.066 nan 8.250 nan 0.000 0.446 175 S N 0.728 116.453 115.700 0.041 0.000 2.382 175 S HA -0.130 4.340 4.470 0.001 0.000 0.228 175 S C 1.910 176.523 174.600 0.021 0.000 1.027 175 S CA 0.948 59.156 58.200 0.012 0.000 0.991 175 S CB -0.315 62.877 63.200 -0.015 0.000 0.823 175 S HN 0.214 nan 8.310 nan 0.000 0.469 176 I N 2.290 122.875 120.570 0.026 0.000 2.233 176 I HA -0.061 4.110 4.170 0.001 0.000 0.243 176 I C 2.651 178.822 176.117 0.090 0.000 1.093 176 I CA 1.276 62.597 61.300 0.036 0.000 1.380 176 I CB -1.991 35.981 38.000 -0.046 0.000 1.067 176 I HN 0.393 nan 8.210 nan 0.000 0.413 177 H N 0.069 119.207 119.070 0.114 0.000 2.387 177 H HA -0.128 4.429 4.556 0.001 0.000 0.299 177 H C 2.494 177.888 175.328 0.110 0.000 1.099 177 H CA 1.788 57.901 56.048 0.108 0.000 1.315 177 H CB -0.119 29.669 29.762 0.043 0.000 1.380 177 H HN 0.249 nan 8.280 nan 0.000 0.513 178 S N 0.247 116.049 115.700 0.169 0.000 2.368 178 S HA -0.083 4.387 4.470 0.001 0.000 0.224 178 S C 2.349 176.967 174.600 0.031 0.000 1.029 178 S CA 0.623 58.873 58.200 0.083 0.000 0.988 178 S CB -0.265 62.959 63.200 0.039 0.000 0.838 178 S HN 0.246 nan 8.310 nan 0.000 0.462 179 I N 0.285 120.846 120.570 -0.015 0.000 2.151 179 I HA -0.216 3.954 4.170 0.001 0.000 0.243 179 I C 1.836 177.806 176.117 -0.244 0.000 1.080 179 I CA 1.648 62.840 61.300 -0.180 0.000 1.339 179 I CB -0.381 37.428 38.000 -0.318 0.000 1.039 179 I HN 0.316 nan 8.210 nan 0.000 0.409 180 F N 0.192 120.126 119.950 -0.028 0.000 2.367 180 F HA -0.031 4.497 4.527 0.000 0.000 0.298 180 F C 2.613 178.420 175.800 0.012 0.000 1.094 180 F CA 0.806 58.799 58.000 -0.012 0.000 1.409 180 F CB -0.390 38.597 39.000 -0.022 0.000 1.064 180 F HN -0.156 nan 8.300 nan 0.000 0.528 181 R N -0.143 120.461 120.500 0.173 0.000 2.080 181 R HA -0.139 4.201 4.340 0.001 0.000 0.236 181 R C 2.124 178.455 176.300 0.052 0.000 1.137 181 R CA 2.102 58.264 56.100 0.103 0.000 0.943 181 R CB -0.965 29.386 30.300 0.085 0.000 0.846 181 R HN 0.194 nan 8.270 nan 0.000 0.431 182 T N 0.832 115.396 114.554 0.016 0.000 2.708 182 T HA -0.155 4.196 4.350 0.001 0.000 0.266 182 T C 1.912 176.600 174.700 -0.021 0.000 1.037 182 T CA 1.402 63.496 62.100 -0.011 0.000 1.146 182 T CB -0.311 68.536 68.868 -0.034 0.000 0.865 182 T HN 0.392 nan 8.240 nan 0.000 0.435 183 A N 1.499 124.285 122.820 -0.056 0.000 1.917 183 A HA -0.151 4.169 4.320 0.001 0.000 0.219 183 A C 2.609 180.201 177.584 0.012 0.000 1.182 183 A CA 2.176 54.180 52.037 -0.055 0.000 0.633 183 A CB -0.915 18.003 19.000 -0.137 0.000 0.819 183 A HN 0.466 nan 8.150 nan 0.000 0.448 184 S N -0.392 115.338 115.700 0.051 0.000 2.368 184 S HA -0.175 4.295 4.470 0.001 0.000 0.224 184 S C 2.029 176.656 174.600 0.044 0.000 1.029 184 S CA 1.887 60.127 58.200 0.065 0.000 0.988 184 S CB -0.429 62.824 63.200 0.087 0.000 0.838 184 S HN 0.805 nan 8.310 nan 0.000 0.462 185 M N 1.895 121.516 119.600 0.034 0.000 2.117 185 M HA 0.032 4.513 4.480 0.001 0.000 0.262 185 M C 1.705 178.017 176.300 0.021 0.000 1.065 185 M CA 1.708 57.023 55.300 0.026 0.000 1.114 185 M CB -1.148 31.465 32.600 0.021 0.000 1.361 185 M HN 0.156 nan 8.290 nan 0.000 0.408 186 L N -0.330 120.902 121.223 0.015 0.000 2.127 186 L HA -0.212 4.129 4.340 0.001 0.000 0.211 186 L C 2.314 179.194 176.870 0.017 0.000 1.089 186 L CA 1.059 55.906 54.840 0.012 0.000 0.757 186 L CB -0.849 41.212 42.059 0.002 0.000 0.899 186 L HN 0.528 nan 8.230 nan 0.000 0.434 187 C N -0.979 118.335 119.300 0.023 0.000 2.514 187 C HA 0.251 4.712 4.460 0.001 0.000 0.271 187 C C 1.361 176.369 174.990 0.030 0.000 1.399 187 C CA -0.168 58.867 59.018 0.029 0.000 1.765 187 C CB -1.328 26.435 27.740 0.039 0.000 1.893 187 C HN 0.331 nan 8.230 nan 0.000 0.531 188 L N 0.000 121.240 121.223 0.029 0.000 2.949 188 L HA 0.000 4.341 4.340 0.001 0.000 0.249 188 L CA 0.000 54.856 54.840 0.027 0.000 0.813 188 L CB 0.000 42.077 42.059 0.029 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502