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 1qd6_1_C DATA FIRST_RESID 30 DATA SEQUENCE FTLYPYDTNY LIYTQTSDLN KEAIASYDWA ENARKDEVKF QLSLAFPLWR DATA SEQUENCE GILGPNSVLG ASYTQKSWWQ LSNSEESSPF RETNYEPQLF LGFATDYRFA DATA SEQUENCE GWTLRDVEMG YNHDSNGRSD PTSRSWNRLY TRLMAENGNW LVEVKPWYVV DATA SEQUENCE GNTDDNPDIT KYMGYYQLKI GYHLGDAVLS AKGQYNWNTG YGGAELGLSY DATA SEQUENCE PITKHVRLYT QVYSGYGESL IDYNFNQTRV GVGVMLNDLF 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 30 F HA 0.000 nan 4.527 nan 0.000 0.279 30 F C 0.000 175.724 175.800 -0.127 0.000 0.967 30 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 30 F CB 0.000 38.937 39.000 -0.106 0.000 1.145 31 T N 3.477 117.556 114.554 -0.793 0.000 3.138 31 T HA 0.405 4.745 4.350 -0.017 0.000 0.245 31 T C 0.101 174.413 174.700 -0.647 0.000 0.982 31 T CA 0.135 61.919 62.100 -0.528 0.000 1.134 31 T CB 0.273 68.963 68.868 -0.298 0.000 1.032 31 T HN 0.320 nan 8.240 nan 0.000 0.442 32 L N 1.219 121.937 121.223 -0.841 0.000 2.334 32 L HA 0.563 4.893 4.340 -0.017 0.000 0.273 32 L C -1.309 175.226 176.870 -0.560 0.000 1.013 32 L CA -1.247 53.306 54.840 -0.478 0.000 0.816 32 L CB 1.550 43.501 42.059 -0.181 0.000 1.278 32 L HN 0.230 nan 8.230 nan 0.000 0.431 33 Y N 2.383 122.691 120.300 0.014 0.000 2.342 33 Y HA 0.393 4.933 4.550 -0.018 0.000 0.334 33 Y C -2.027 173.946 175.900 0.121 0.000 1.067 33 Y CA -2.036 56.185 58.100 0.201 0.000 1.128 33 Y CB 1.337 39.923 38.460 0.210 0.000 1.200 33 Y HN 0.324 nan 8.280 nan 0.000 0.464 34 P HA 0.113 nan 4.420 nan 0.000 0.287 34 P C -0.774 176.663 177.300 0.229 0.000 1.270 34 P CA -0.192 63.037 63.100 0.214 0.000 0.844 34 P CB 2.170 33.982 31.700 0.186 0.000 1.068 35 Y N 1.667 121.994 120.300 0.044 0.000 2.435 35 Y HA 0.193 4.733 4.550 -0.017 0.000 0.251 35 Y C 1.122 177.040 175.900 0.032 0.000 1.077 35 Y CA 0.973 59.092 58.100 0.031 0.000 1.243 35 Y CB -0.430 38.031 38.460 0.001 0.000 1.107 35 Y HN 0.246 nan 8.280 nan 0.000 0.496 36 D N -0.218 120.214 120.400 0.053 0.000 2.453 36 D HA 0.146 4.775 4.640 -0.017 0.000 0.282 36 D C -0.431 175.890 176.300 0.035 0.000 1.222 36 D CA 0.564 54.547 54.000 -0.027 0.000 1.079 36 D CB 0.697 41.545 40.800 0.080 0.000 1.128 36 D HN 0.333 nan 8.370 nan 0.000 0.568 37 T N -0.820 113.770 114.554 0.059 0.000 2.882 37 T HA 0.381 4.721 4.350 -0.017 0.000 0.287 37 T C 0.015 174.765 174.700 0.083 0.000 1.014 37 T CA -0.762 61.389 62.100 0.084 0.000 1.049 37 T CB 0.475 69.411 68.868 0.114 0.000 1.001 37 T HN 0.241 nan 8.240 nan 0.000 0.525 38 N N 2.062 120.811 118.700 0.081 0.000 2.442 38 N HA 0.429 5.158 4.740 -0.017 0.000 0.274 38 N C -1.452 174.124 175.510 0.110 0.000 1.002 38 N CA -0.461 52.611 53.050 0.037 0.000 0.910 38 N CB 1.922 40.440 38.487 0.051 0.000 1.244 38 N HN 0.872 nan 8.380 nan 0.000 0.492 39 Y N 0.013 120.340 120.300 0.044 0.000 2.638 39 Y HA 0.722 5.263 4.550 -0.016 0.000 0.335 39 Y C -1.861 174.137 175.900 0.163 0.000 1.155 39 Y CA -1.374 56.772 58.100 0.077 0.000 1.046 39 Y CB 1.200 39.684 38.460 0.041 0.000 1.303 39 Y HN 0.242 nan 8.280 nan 0.000 0.460 40 L N 4.551 126.022 121.223 0.413 0.000 2.441 40 L HA 0.747 5.077 4.340 -0.017 0.000 0.270 40 L C -1.308 175.788 176.870 0.376 0.000 0.973 40 L CA -0.946 54.097 54.840 0.339 0.000 0.842 40 L CB 1.361 43.526 42.059 0.177 0.000 1.239 40 L HN 0.807 nan 8.230 nan 0.000 0.406 41 I N 0.894 121.694 120.570 0.382 0.000 3.042 41 I HA 0.560 4.719 4.170 -0.017 0.000 0.310 41 I C -1.692 174.562 176.117 0.229 0.000 1.117 41 I CA -1.036 60.431 61.300 0.278 0.000 1.003 41 I CB 2.225 40.352 38.000 0.213 0.000 1.228 41 I HN 0.622 nan 8.210 nan 0.000 0.443 42 Y N 2.498 122.842 120.300 0.073 0.000 2.341 42 Y HA 0.631 5.170 4.550 -0.017 0.000 0.337 42 Y C 0.118 176.036 175.900 0.030 0.000 1.014 42 Y CA -0.027 58.093 58.100 0.035 0.000 1.111 42 Y CB 1.538 40.000 38.460 0.004 0.000 1.194 42 Y HN 0.836 nan 8.280 nan 0.000 0.462 43 T N 2.168 116.514 114.554 -0.347 0.000 2.907 43 T HA 0.589 4.929 4.350 -0.017 0.000 0.290 43 T C -1.239 173.352 174.700 -0.181 0.000 1.066 43 T CA -0.974 61.035 62.100 -0.152 0.000 1.012 43 T CB 2.030 70.871 68.868 -0.046 0.000 1.184 43 T HN 0.542 nan 8.240 nan 0.000 0.522 44 Q N 0.704 120.475 119.800 -0.048 0.000 2.269 44 Q HA 0.523 4.853 4.340 -0.017 0.000 0.263 44 Q C -0.840 175.166 176.000 0.011 0.000 0.983 44 Q CA -0.392 55.399 55.803 -0.020 0.000 0.777 44 Q CB 2.121 30.869 28.738 0.016 0.000 1.273 44 Q HN 0.945 nan 8.270 nan 0.000 0.440 45 T N 1.109 115.671 114.554 0.013 0.000 2.922 45 T HA 0.352 4.692 4.350 -0.017 0.000 0.285 45 T C 1.138 175.857 174.700 0.030 0.000 1.005 45 T CA 0.332 62.452 62.100 0.033 0.000 1.061 45 T CB 0.861 69.749 68.868 0.033 0.000 1.007 45 T HN 0.788 nan 8.240 nan 0.000 0.502 46 S N 2.343 118.062 115.700 0.032 0.000 2.383 46 S HA 0.006 4.466 4.470 -0.017 0.000 0.227 46 S C 0.553 175.172 174.600 0.031 0.000 1.026 46 S CA 0.683 58.894 58.200 0.019 0.000 0.981 46 S CB -0.049 63.149 63.200 -0.004 0.000 0.818 46 S HN 0.823 nan 8.310 nan 0.000 0.472 47 D N -0.443 119.999 120.400 0.071 0.000 2.927 47 D HA 0.360 4.990 4.640 -0.017 0.000 0.219 47 D C -1.982 174.419 176.300 0.169 0.000 1.248 47 D CA -0.567 53.505 54.000 0.119 0.000 0.861 47 D CB 2.139 43.026 40.800 0.145 0.000 1.677 47 D HN 0.197 nan 8.370 nan 0.000 0.511 48 L N 3.366 124.614 121.223 0.042 0.000 2.289 48 L HA 0.349 4.679 4.340 -0.017 0.000 0.285 48 L C 0.180 176.860 176.870 -0.317 0.000 1.049 48 L CA -0.431 54.340 54.840 -0.115 0.000 0.804 48 L CB 1.064 43.074 42.059 -0.083 0.000 1.195 48 L HN 0.297 nan 8.230 nan 0.000 0.428 49 N N 3.543 121.781 118.700 -0.770 0.000 2.819 49 N HA 0.034 4.764 4.740 -0.017 0.000 0.284 49 N C 0.604 175.770 175.510 -0.573 0.000 1.196 49 N CA 0.372 52.755 53.050 -1.112 0.000 1.114 49 N CB 0.073 37.542 38.487 -1.697 0.000 1.437 49 N HN 0.594 nan 8.380 nan 0.000 0.518 50 K N 0.577 120.754 120.400 -0.371 0.000 2.211 50 K HA -0.058 4.252 4.320 -0.017 0.000 0.203 50 K C 1.150 177.565 176.600 -0.309 0.000 1.050 50 K CA 0.705 56.807 56.287 -0.308 0.000 0.945 50 K CB 0.309 32.683 32.500 -0.210 0.000 0.732 50 K HN 0.418 nan 8.250 nan 0.000 0.451 51 E N 1.069 121.108 120.200 -0.269 0.000 2.023 51 E HA -0.204 4.136 4.350 -0.017 0.000 0.196 51 E C 2.132 178.574 176.600 -0.264 0.000 1.003 51 E CA 1.477 57.744 56.400 -0.222 0.000 0.809 51 E CB -0.281 29.324 29.700 -0.159 0.000 0.755 51 E HN 0.314 nan 8.360 nan 0.000 0.449 52 A N 0.736 123.370 122.820 -0.310 0.000 2.024 52 A HA -0.109 4.201 4.320 -0.017 0.000 0.220 52 A C 2.008 179.369 177.584 -0.372 0.000 1.164 52 A CA 0.938 52.795 52.037 -0.300 0.000 0.643 52 A CB -0.288 18.526 19.000 -0.311 0.000 0.806 52 A HN 0.196 nan 8.150 nan 0.000 0.451 53 I N -0.814 119.471 120.570 -0.474 0.000 3.877 53 I HA 0.130 4.290 4.170 -0.017 0.000 0.332 53 I C 1.914 177.605 176.117 -0.709 0.000 1.525 53 I CA 0.245 61.099 61.300 -0.744 0.000 1.146 53 I CB 0.317 37.901 38.000 -0.695 0.000 1.137 53 I HN 0.298 nan 8.210 nan 0.000 0.424 54 A N 0.218 122.765 122.820 -0.455 0.000 2.076 54 A HA -0.161 4.149 4.320 -0.017 0.000 0.220 54 A C 2.334 179.738 177.584 -0.300 0.000 1.160 54 A CA 1.846 53.683 52.037 -0.333 0.000 0.653 54 A CB -0.307 18.559 19.000 -0.223 0.000 0.801 54 A HN 0.424 nan 8.150 nan 0.000 0.455 55 S N -0.860 114.636 115.700 -0.340 0.000 2.399 55 S HA -0.054 4.406 4.470 -0.017 0.000 0.231 55 S C 0.218 174.799 174.600 -0.032 0.000 1.022 55 S CA 0.527 58.621 58.200 -0.176 0.000 0.983 55 S CB -0.389 62.730 63.200 -0.134 0.000 0.803 55 S HN 0.586 nan 8.310 nan 0.000 0.480 56 Y N 3.370 123.535 120.300 -0.224 0.000 2.377 56 Y HA 0.130 4.670 4.550 -0.016 0.000 0.330 56 Y C 1.582 177.282 175.900 -0.332 0.000 1.108 56 Y CA -2.040 55.891 58.100 -0.281 0.000 1.308 56 Y CB -0.053 38.077 38.460 -0.551 0.000 1.216 56 Y HN 0.245 nan 8.280 nan 0.000 0.518 57 D N 2.414 122.843 120.400 0.048 0.000 2.178 57 D HA -0.206 4.423 4.640 -0.017 0.000 0.201 57 D C 1.490 177.821 176.300 0.051 0.000 0.980 57 D CA 1.326 55.358 54.000 0.052 0.000 0.842 57 D CB -0.324 40.555 40.800 0.131 0.000 0.948 57 D HN 0.817 nan 8.370 nan 0.000 0.472 58 W N 1.029 122.391 121.300 0.105 0.000 3.047 58 W HA 0.497 5.147 4.660 -0.017 0.000 0.250 58 W C 1.670 178.233 176.519 0.075 0.000 1.314 58 W CA 0.180 57.575 57.345 0.083 0.000 1.540 58 W CB -0.464 29.050 29.460 0.090 0.000 1.127 58 W HN -0.016 nan 8.180 nan 0.000 0.679 59 A N 2.913 125.348 122.820 -0.642 0.000 1.940 59 A HA -0.312 3.998 4.320 -0.017 0.000 0.219 59 A C 2.080 179.513 177.584 -0.251 0.000 1.176 59 A CA 2.255 53.884 52.037 -0.680 0.000 0.631 59 A CB -0.996 17.598 19.000 -0.678 0.000 0.814 59 A HN 0.546 nan 8.150 nan 0.000 0.446 60 E N -0.069 120.046 120.200 -0.142 0.000 2.267 60 E HA -0.220 4.120 4.350 -0.017 0.000 0.197 60 E C 0.541 177.142 176.600 0.001 0.000 0.998 60 E CA 1.545 57.907 56.400 -0.064 0.000 0.830 60 E CB -0.515 29.162 29.700 -0.040 0.000 0.751 60 E HN 0.752 nan 8.360 nan 0.000 0.491 61 N N 0.626 119.367 118.700 0.069 0.000 2.238 61 N HA 0.244 4.974 4.740 -0.017 0.000 0.222 61 N C -0.569 175.050 175.510 0.182 0.000 1.133 61 N CA 0.146 53.267 53.050 0.118 0.000 0.854 61 N CB 1.212 39.785 38.487 0.142 0.000 1.041 61 N HN 0.218 nan 8.380 nan 0.000 0.510 62 A N 1.188 124.117 122.820 0.180 0.000 2.511 62 A HA 0.227 4.537 4.320 -0.017 0.000 0.242 62 A C 0.466 178.131 177.584 0.135 0.000 1.069 62 A CA 0.121 52.311 52.037 0.255 0.000 0.763 62 A CB 0.336 19.427 19.000 0.152 0.000 1.001 62 A HN 0.285 nan 8.150 nan 0.000 0.498 63 R N 1.184 121.763 120.500 0.131 0.000 2.674 63 R HA 0.359 4.689 4.340 -0.017 0.000 0.266 63 R C 0.302 176.624 176.300 0.037 0.000 1.016 63 R CA -0.784 55.353 56.100 0.063 0.000 1.062 63 R CB 1.208 31.534 30.300 0.044 0.000 1.142 63 R HN 0.754 nan 8.270 nan 0.000 0.517 64 K N 0.700 121.111 120.400 0.018 0.000 2.365 64 K HA -0.027 4.282 4.320 -0.017 0.000 0.197 64 K C -0.038 176.548 176.600 -0.023 0.000 1.042 64 K CA 0.565 56.854 56.287 0.004 0.000 0.987 64 K CB 0.153 32.660 32.500 0.011 0.000 0.779 64 K HN 0.602 nan 8.250 nan 0.000 0.484 65 D N 1.631 122.005 120.400 -0.042 0.000 2.232 65 D HA 0.168 4.798 4.640 -0.017 0.000 0.242 65 D C -0.587 175.561 176.300 -0.254 0.000 1.093 65 D CA -0.128 53.788 54.000 -0.141 0.000 0.845 65 D CB 1.460 42.232 40.800 -0.046 0.000 1.124 65 D HN -0.037 nan 8.370 nan 0.000 0.467 66 E N 0.795 120.754 120.200 -0.401 0.000 2.383 66 E HA 0.331 4.671 4.350 -0.017 0.000 0.275 66 E C -0.914 175.398 176.600 -0.480 0.000 0.918 66 E CA -1.186 55.013 56.400 -0.336 0.000 0.764 66 E CB 2.689 32.359 29.700 -0.050 0.000 1.252 66 E HN 0.215 nan 8.360 nan 0.000 0.449 67 V N 2.365 122.089 119.914 -0.316 0.000 2.488 67 V HA 0.186 4.296 4.120 -0.017 0.000 0.277 67 V C 0.046 176.140 176.094 0.001 0.000 1.046 67 V CA -0.011 62.240 62.300 -0.082 0.000 0.986 67 V CB 0.845 32.745 31.823 0.128 0.000 0.989 67 V HN 0.500 nan 8.190 nan 0.000 0.475 68 K N 5.645 126.042 120.400 -0.005 0.000 2.292 68 K HA 0.696 5.006 4.320 -0.017 0.000 0.257 68 K C -1.284 175.327 176.600 0.019 0.000 0.940 68 K CA -0.547 55.613 56.287 -0.212 0.000 0.811 68 K CB 1.494 33.860 32.500 -0.224 0.000 1.120 68 K HN 0.593 nan 8.250 nan 0.000 0.428 69 F N 0.438 120.185 119.950 -0.339 0.000 2.631 69 F HA 0.433 4.949 4.527 -0.017 0.000 0.308 69 F C -1.471 173.986 175.800 -0.572 0.000 1.097 69 F CA -0.914 56.872 58.000 -0.357 0.000 0.952 69 F CB 1.644 40.554 39.000 -0.149 0.000 1.307 69 F HN 0.471 nan 8.300 nan 0.000 0.450 70 Q N 3.145 122.583 119.800 -0.604 0.000 2.347 70 Q HA 0.721 5.051 4.340 -0.017 0.000 0.271 70 Q C -2.197 173.659 176.000 -0.241 0.000 1.064 70 Q CA -0.861 54.598 55.803 -0.574 0.000 0.800 70 Q CB 2.467 30.707 28.738 -0.829 0.000 1.304 70 Q HN 0.938 nan 8.270 nan 0.000 0.438 71 L N 1.911 123.063 121.223 -0.117 0.000 2.362 71 L HA 0.671 5.001 4.340 -0.017 0.000 0.275 71 L C -0.596 176.246 176.870 -0.047 0.000 0.998 71 L CA -0.773 54.065 54.840 -0.004 0.000 0.820 71 L CB 2.191 44.318 42.059 0.113 0.000 1.270 71 L HN 0.517 nan 8.230 nan 0.000 0.415 72 S N 3.975 119.687 115.700 0.019 0.000 2.776 72 S HA 0.692 5.152 4.470 -0.017 0.000 0.284 72 S C -1.044 173.613 174.600 0.096 0.000 1.160 72 S CA -0.465 57.764 58.200 0.048 0.000 1.051 72 S CB 0.666 63.915 63.200 0.083 0.000 1.037 72 S HN 0.506 nan 8.310 nan 0.000 0.485 73 L N 3.389 124.647 121.223 0.057 0.000 2.333 73 L HA 0.913 5.242 4.340 -0.017 0.000 0.269 73 L C 0.032 176.630 176.870 -0.453 0.000 1.010 73 L CA -0.979 53.790 54.840 -0.117 0.000 0.818 73 L CB 2.010 44.027 42.059 -0.070 0.000 1.306 73 L HN 0.727 nan 8.230 nan 0.000 0.430 74 A N 1.951 124.527 122.820 -0.407 0.000 2.350 74 A HA 0.843 5.152 4.320 -0.017 0.000 0.324 74 A C -1.288 175.985 177.584 -0.519 0.000 1.118 74 A CA -0.335 51.490 52.037 -0.353 0.000 0.783 74 A CB 0.755 19.863 19.000 0.180 0.000 1.236 74 A HN 0.527 nan 8.150 nan 0.000 0.457 75 F N 3.042 123.085 119.950 0.156 0.000 2.532 75 F HA 0.367 4.886 4.527 -0.014 0.000 0.365 75 F C -2.235 173.565 175.800 0.001 0.000 1.112 75 F CA -2.157 55.900 58.000 0.095 0.000 1.082 75 F CB 1.842 40.878 39.000 0.061 0.000 1.319 75 F HN 0.321 nan 8.300 nan 0.000 0.457 76 P HA 0.132 nan 4.420 nan 0.000 0.271 76 P C 0.047 177.395 177.300 0.079 0.000 1.226 76 P CA 0.090 63.201 63.100 0.019 0.000 0.765 76 P CB 1.809 33.461 31.700 -0.080 0.000 0.835 77 L N 1.328 122.590 121.223 0.066 0.000 2.547 77 L HA 0.364 4.694 4.340 -0.017 0.000 0.218 77 L C 0.575 177.547 176.870 0.170 0.000 1.048 77 L CA 0.407 55.301 54.840 0.090 0.000 0.859 77 L CB 0.140 42.238 42.059 0.065 0.000 1.128 77 L HN 0.425 nan 8.230 nan 0.000 0.483 78 W N 2.101 123.372 121.300 -0.049 0.000 2.642 78 W HA 0.374 5.025 4.660 -0.015 0.000 0.304 78 W C -0.789 175.703 176.519 -0.045 0.000 1.023 78 W CA -1.364 55.957 57.345 -0.040 0.000 1.290 78 W CB 0.741 30.175 29.460 -0.043 0.000 1.190 78 W HN -0.128 nan 8.180 nan 0.000 0.374 79 R N 2.082 122.790 120.500 0.347 0.000 2.389 79 R HA 0.463 4.793 4.340 -0.017 0.000 0.295 79 R C 1.163 177.607 176.300 0.239 0.000 1.075 79 R CA 0.849 57.063 56.100 0.191 0.000 1.005 79 R CB 0.746 31.125 30.300 0.132 0.000 0.987 79 R HN 0.749 nan 8.270 nan 0.000 0.452 80 G N 2.530 111.367 108.800 0.063 0.000 2.141 80 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.242 80 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.242 80 G C 0.618 175.461 174.900 -0.095 0.000 0.982 80 G CA 0.218 45.345 45.100 0.044 0.000 0.662 80 G HN 0.721 nan 8.290 nan 0.000 0.527 81 I N -0.509 119.791 120.570 -0.450 0.000 2.208 81 I HA 0.008 4.168 4.170 -0.017 0.000 0.245 81 I C 1.441 177.290 176.117 -0.446 0.000 1.097 81 I CA 1.621 62.357 61.300 -0.939 0.000 1.363 81 I CB 0.051 37.259 38.000 -1.319 0.000 1.051 81 I HN 0.266 nan 8.210 nan 0.000 0.413 82 L N 1.020 122.096 121.223 -0.245 0.000 3.186 82 L HA 0.489 4.818 4.340 -0.017 0.000 0.292 82 L C -0.055 176.868 176.870 0.088 0.000 1.303 82 L CA -0.091 54.728 54.840 -0.034 0.000 0.940 82 L CB 0.531 42.656 42.059 0.109 0.000 1.358 82 L HN 0.408 nan 8.230 nan 0.000 0.581 83 G N -0.363 108.458 108.800 0.035 0.000 2.357 83 G HA2 -0.083 3.867 3.960 -0.017 0.000 0.643 83 G HA3 -0.083 3.867 3.960 -0.017 0.000 0.643 83 G C -2.812 172.126 174.900 0.064 0.000 1.358 83 G CA -0.920 44.226 45.100 0.077 0.000 0.986 83 G HN -0.050 nan 8.290 nan 0.000 0.620 84 P HA 0.034 nan 4.420 nan 0.000 0.222 84 P C 0.869 178.213 177.300 0.073 0.000 1.147 84 P CA 1.075 64.218 63.100 0.071 0.000 0.790 84 P CB 0.158 31.900 31.700 0.069 0.000 0.780 85 N N -0.882 117.873 118.700 0.093 0.000 2.480 85 N HA 0.114 4.843 4.740 -0.017 0.000 0.281 85 N C -0.318 175.239 175.510 0.078 0.000 1.381 85 N CA 0.146 53.254 53.050 0.097 0.000 0.903 85 N CB 0.675 39.237 38.487 0.125 0.000 1.274 85 N HN 0.155 nan 8.380 nan 0.000 0.505 86 S N -0.785 114.895 115.700 -0.034 0.000 2.648 86 S HA 0.709 5.169 4.470 -0.017 0.000 0.305 86 S C -0.440 174.012 174.600 -0.247 0.000 1.094 86 S CA -0.738 57.265 58.200 -0.329 0.000 0.983 86 S CB 2.868 65.748 63.200 -0.533 0.000 1.101 86 S HN -0.105 nan 8.310 nan 0.000 0.514 87 V N 1.647 121.370 119.914 -0.318 0.000 2.789 87 V HA 0.428 4.538 4.120 -0.017 0.000 0.300 87 V C -1.383 174.607 176.094 -0.173 0.000 1.184 87 V CA -0.849 61.357 62.300 -0.156 0.000 0.930 87 V CB 1.743 33.545 31.823 -0.036 0.000 1.041 87 V HN 1.053 nan 8.190 nan 0.000 0.430 88 L N 6.692 127.825 121.223 -0.151 0.000 2.313 88 L HA 0.835 5.165 4.340 -0.017 0.000 0.282 88 L C 0.435 177.201 176.870 -0.173 0.000 1.092 88 L CA 0.743 55.493 54.840 -0.149 0.000 0.831 88 L CB 0.764 42.785 42.059 -0.064 0.000 1.159 88 L HN 0.913 nan 8.230 nan 0.000 0.442 89 G N 3.193 111.716 108.800 -0.461 0.000 2.725 89 G HA2 0.790 4.740 3.960 -0.017 0.000 0.288 89 G HA3 0.790 4.740 3.960 -0.017 0.000 0.288 89 G C -1.921 172.394 174.900 -0.975 0.000 1.399 89 G CA -0.180 44.532 45.100 -0.647 0.000 0.859 89 G HN 0.850 nan 8.290 nan 0.000 0.479 90 A N -0.526 121.991 122.820 -0.505 0.000 2.515 90 A HA 0.962 5.272 4.320 -0.017 0.000 0.296 90 A C -0.131 177.497 177.584 0.073 0.000 1.094 90 A CA 0.095 52.037 52.037 -0.158 0.000 0.718 90 A CB 1.775 20.867 19.000 0.154 0.000 1.307 90 A HN 2.157 nan 8.150 nan 0.000 0.408 91 S N -0.358 115.430 115.700 0.147 0.000 2.618 91 S HA 0.777 5.237 4.470 -0.017 0.000 0.277 91 S C -1.447 173.262 174.600 0.182 0.000 1.138 91 S CA -0.573 57.586 58.200 -0.069 0.000 0.844 91 S CB 1.596 64.447 63.200 -0.581 0.000 1.127 91 S HN 1.814 nan 8.310 nan 0.000 0.474 92 Y N 0.532 120.833 120.300 0.001 0.000 2.323 92 Y HA 0.562 5.103 4.550 -0.015 0.000 0.322 92 Y C -1.346 174.607 175.900 0.087 0.000 1.133 92 Y CA -0.203 57.980 58.100 0.138 0.000 1.093 92 Y CB 1.769 40.429 38.460 0.334 0.000 1.203 92 Y HN 0.890 nan 8.280 nan 0.000 0.427 93 T N 6.612 120.866 114.554 -0.500 0.000 2.792 93 T HA 0.373 4.713 4.350 -0.017 0.000 0.280 93 T C -1.216 173.075 174.700 -0.682 0.000 0.990 93 T CA -0.630 61.199 62.100 -0.453 0.000 0.960 93 T CB 1.441 70.214 68.868 -0.157 0.000 0.939 93 T HN 0.641 nan 8.240 nan 0.000 0.439 94 Q N 2.618 122.067 119.800 -0.585 0.000 2.321 94 Q HA 0.443 4.772 4.340 -0.017 0.000 0.270 94 Q C -1.340 174.397 176.000 -0.439 0.000 1.032 94 Q CA -0.814 54.696 55.803 -0.488 0.000 0.784 94 Q CB 1.113 29.655 28.738 -0.327 0.000 1.264 94 Q HN 0.511 nan 8.270 nan 0.000 0.448 95 K N 1.940 122.057 120.400 -0.471 0.000 2.292 95 K HA 0.590 4.900 4.320 -0.017 0.000 0.257 95 K C -1.163 174.942 176.600 -0.824 0.000 0.940 95 K CA -0.663 55.210 56.287 -0.690 0.000 0.811 95 K CB 2.187 34.360 32.500 -0.545 0.000 1.120 95 K HN 0.416 nan 8.250 nan 0.000 0.428 96 S N 1.454 116.423 115.700 -1.218 0.000 2.548 96 S HA 0.504 4.963 4.470 -0.017 0.000 0.286 96 S C -1.376 172.688 174.600 -0.893 0.000 1.098 96 S CA -0.874 56.822 58.200 -0.840 0.000 0.930 96 S CB 1.108 63.772 63.200 -0.893 0.000 1.070 96 S HN 0.450 nan 8.310 nan 0.000 0.480 97 W N 2.437 123.598 121.300 -0.232 0.000 2.554 97 W HA 0.325 4.975 4.660 -0.017 0.000 0.324 97 W C -1.520 174.873 176.519 -0.211 0.000 1.018 97 W CA -0.755 56.491 57.345 -0.166 0.000 1.243 97 W CB 1.502 30.906 29.460 -0.092 0.000 1.345 97 W HN 0.677 nan 8.180 nan 0.000 0.441 98 W N 5.318 126.397 121.300 -0.369 0.000 2.411 98 W HA 0.323 4.974 4.660 -0.014 0.000 0.317 98 W C 0.119 176.485 176.519 -0.255 0.000 1.030 98 W CA -1.188 55.797 57.345 -0.599 0.000 1.239 98 W CB 1.138 30.077 29.460 -0.869 0.000 1.304 98 W HN 0.241 nan 8.180 nan 0.000 0.437 99 Q N 6.206 125.953 119.800 -0.089 0.000 3.151 99 Q HA -0.055 4.274 4.340 -0.017 0.000 0.277 99 Q C 1.410 177.155 176.000 -0.425 0.000 1.343 99 Q CA -0.091 55.589 55.803 -0.204 0.000 0.925 99 Q CB 0.014 28.674 28.738 -0.130 0.000 1.771 99 Q HN 0.706 nan 8.270 nan 0.000 0.514 100 L N 1.430 122.142 121.223 -0.852 0.000 2.042 100 L HA -0.214 4.115 4.340 -0.017 0.000 0.210 100 L C 2.066 178.707 176.870 -0.382 0.000 1.076 100 L CA 2.507 56.752 54.840 -0.992 0.000 0.749 100 L CB -0.647 40.650 42.059 -1.270 0.000 0.893 100 L HN 0.403 nan 8.230 nan 0.000 0.432 101 S N -1.353 114.219 115.700 -0.212 0.000 2.561 101 S HA -0.043 4.417 4.470 -0.017 0.000 0.225 101 S C 1.304 175.867 174.600 -0.062 0.000 0.977 101 S CA 0.395 58.544 58.200 -0.084 0.000 0.926 101 S CB -0.869 62.336 63.200 0.009 0.000 0.769 101 S HN 0.531 nan 8.310 nan 0.000 0.533 102 N N 2.581 121.233 118.700 -0.081 0.000 3.303 102 N HA 0.185 4.915 4.740 -0.017 0.000 0.304 102 N C 1.043 176.532 175.510 -0.035 0.000 1.302 102 N CA 0.308 53.335 53.050 -0.038 0.000 1.213 102 N CB -0.042 38.424 38.487 -0.035 0.000 1.481 102 N HN 0.521 nan 8.380 nan 0.000 0.546 103 S N -0.418 115.269 115.700 -0.022 0.000 2.399 103 S HA -0.192 4.268 4.470 -0.017 0.000 0.231 103 S C 1.594 176.198 174.600 0.006 0.000 1.022 103 S CA 0.818 59.014 58.200 -0.006 0.000 0.983 103 S CB -0.229 62.970 63.200 -0.002 0.000 0.803 103 S HN 0.627 nan 8.310 nan 0.000 0.480 104 E N 1.286 121.495 120.200 0.014 0.000 2.130 104 E HA -0.199 4.141 4.350 -0.017 0.000 0.196 104 E C 0.792 177.415 176.600 0.038 0.000 0.998 104 E CA 1.309 57.727 56.400 0.030 0.000 0.806 104 E CB 0.028 29.753 29.700 0.042 0.000 0.738 104 E HN 0.501 nan 8.360 nan 0.000 0.459 105 E N -0.159 120.056 120.200 0.025 0.000 2.569 105 E HA 0.116 4.456 4.350 -0.017 0.000 0.205 105 E C -0.316 176.243 176.600 -0.068 0.000 1.006 105 E CA -0.061 56.349 56.400 0.017 0.000 0.985 105 E CB 1.025 30.768 29.700 0.073 0.000 1.060 105 E HN 0.077 nan 8.360 nan 0.000 0.460 106 S N 0.466 116.147 115.700 -0.031 0.000 3.698 106 S HA -0.186 4.274 4.470 -0.017 0.000 0.338 106 S C 0.136 174.725 174.600 -0.018 0.000 1.089 106 S CA 0.752 58.941 58.200 -0.018 0.000 0.991 106 S CB -1.883 61.308 63.200 -0.015 0.000 0.909 106 S HN 0.347 nan 8.310 nan 0.000 0.485 107 S N 0.136 115.813 115.700 -0.038 0.000 3.336 107 S HA -0.163 4.296 4.470 -0.017 0.000 0.362 107 S C -1.159 173.514 174.600 0.122 0.000 0.941 107 S CA 1.004 59.214 58.200 0.016 0.000 1.297 107 S CB -1.025 62.258 63.200 0.138 0.000 0.915 107 S HN 0.713 nan 8.310 nan 0.000 0.527 108 P HA 0.386 nan 4.420 nan 0.000 0.276 108 P C -0.066 177.301 177.300 0.112 0.000 1.244 108 P CA -0.676 62.318 63.100 -0.177 0.000 0.801 108 P CB 0.481 31.686 31.700 -0.825 0.000 1.006 109 F N 1.269 121.232 119.950 0.021 0.000 2.504 109 F HA 0.205 4.723 4.527 -0.015 0.000 0.369 109 F C 2.189 178.113 175.800 0.207 0.000 1.082 109 F CA 0.119 58.206 58.000 0.146 0.000 1.216 109 F CB 0.344 39.387 39.000 0.070 0.000 1.108 109 F HN 0.370 nan 8.300 nan 0.000 0.554 110 R N 1.367 122.107 120.500 0.400 0.000 2.093 110 R HA 0.001 4.331 4.340 -0.017 0.000 0.224 110 R C -0.252 176.316 176.300 0.447 0.000 1.101 110 R CA 1.089 57.520 56.100 0.552 0.000 0.979 110 R CB 0.293 30.859 30.300 0.443 0.000 0.877 110 R HN 0.717 nan 8.270 nan 0.000 0.441 111 E N -0.728 119.709 120.200 0.395 0.000 2.378 111 E HA 0.222 4.562 4.350 -0.017 0.000 0.283 111 E C -1.926 174.925 176.600 0.418 0.000 0.979 111 E CA -0.543 56.056 56.400 0.330 0.000 0.795 111 E CB 2.090 31.857 29.700 0.111 0.000 1.221 111 E HN 0.006 nan 8.360 nan 0.000 0.428 112 T N 3.405 118.110 114.554 0.252 0.000 2.881 112 T HA 0.520 4.860 4.350 -0.017 0.000 0.290 112 T C -0.881 173.723 174.700 -0.160 0.000 1.000 112 T CA -0.847 61.249 62.100 -0.007 0.000 0.978 112 T CB 0.827 69.552 68.868 -0.239 0.000 0.997 112 T HN 0.466 nan 8.240 nan 0.000 0.443 113 N N 1.592 120.190 118.700 -0.171 0.000 2.408 113 N HA 0.456 5.186 4.740 -0.017 0.000 0.280 113 N C -1.494 173.808 175.510 -0.346 0.000 1.002 113 N CA -0.675 52.294 53.050 -0.134 0.000 0.907 113 N CB 1.326 39.853 38.487 0.066 0.000 1.161 113 N HN 0.495 nan 8.380 nan 0.000 0.488 114 Y N 0.654 120.998 120.300 0.073 0.000 2.334 114 Y HA 0.259 4.799 4.550 -0.017 0.000 0.336 114 Y C 0.099 176.043 175.900 0.074 0.000 0.960 114 Y CA -0.735 57.431 58.100 0.110 0.000 1.164 114 Y CB 1.177 39.794 38.460 0.261 0.000 1.155 114 Y HN 0.479 nan 8.280 nan 0.000 0.478 115 E N 6.234 126.474 120.200 0.067 0.000 2.795 115 E HA 0.291 4.631 4.350 -0.017 0.000 0.226 115 E C -2.866 173.786 176.600 0.087 0.000 1.088 115 E CA -2.314 54.096 56.400 0.016 0.000 0.812 115 E CB 0.992 30.631 29.700 -0.100 0.000 1.328 115 E HN 0.309 nan 8.360 nan 0.000 0.410 116 P HA 0.142 nan 4.420 nan 0.000 0.282 116 P C -0.863 176.536 177.300 0.166 0.000 1.249 116 P CA -0.349 62.938 63.100 0.310 0.000 0.806 116 P CB 1.517 33.418 31.700 0.335 0.000 0.984 117 Q N 0.713 120.620 119.800 0.179 0.000 2.421 117 Q HA 0.643 4.972 4.340 -0.017 0.000 0.280 117 Q C -1.393 174.765 176.000 0.263 0.000 1.085 117 Q CA -1.009 54.925 55.803 0.219 0.000 0.807 117 Q CB 2.600 31.459 28.738 0.202 0.000 1.405 117 Q HN 0.291 nan 8.270 nan 0.000 0.419 118 L N 2.853 124.270 121.223 0.324 0.000 2.409 118 L HA 0.690 5.019 4.340 -0.017 0.000 0.272 118 L C -1.801 175.204 176.870 0.224 0.000 0.980 118 L CA -0.386 54.541 54.840 0.144 0.000 0.826 118 L CB 1.332 43.485 42.059 0.156 0.000 1.268 118 L HN 0.613 nan 8.230 nan 0.000 0.407 119 F N 2.984 123.000 119.950 0.110 0.000 2.662 119 F HA 0.714 5.231 4.527 -0.016 0.000 0.312 119 F C -1.914 173.893 175.800 0.011 0.000 1.113 119 F CA -1.338 56.702 58.000 0.066 0.000 0.951 119 F CB 1.238 40.315 39.000 0.128 0.000 1.344 119 F HN 0.224 nan 8.300 nan 0.000 0.462 120 L N 2.041 123.417 121.223 0.256 0.000 2.287 120 L HA 0.754 5.084 4.340 -0.017 0.000 0.287 120 L C 0.208 177.166 176.870 0.147 0.000 1.022 120 L CA -0.635 54.254 54.840 0.082 0.000 0.814 120 L CB 1.408 43.488 42.059 0.035 0.000 1.217 120 L HN 1.019 nan 8.230 nan 0.000 0.420 121 G N 2.541 111.352 108.800 0.018 0.000 2.448 121 G HA2 0.727 4.677 3.960 -0.017 0.000 0.324 121 G HA3 0.727 4.677 3.960 -0.017 0.000 0.324 121 G C -1.419 173.282 174.900 -0.331 0.000 1.203 121 G CA -0.286 44.832 45.100 0.031 0.000 0.954 121 G HN 0.290 nan 8.290 nan 0.000 0.480 122 F N 0.595 120.604 119.950 0.097 0.000 2.547 122 F HA 0.592 5.110 4.527 -0.016 0.000 0.316 122 F C 0.473 176.318 175.800 0.074 0.000 1.121 122 F CA -0.869 57.174 58.000 0.071 0.000 0.911 122 F CB 2.608 41.638 39.000 0.050 0.000 1.179 122 F HN 0.629 nan 8.300 nan 0.000 0.443 123 A N 2.388 125.345 122.820 0.228 0.000 2.302 123 A HA 0.585 4.895 4.320 -0.017 0.000 0.295 123 A C 0.074 177.765 177.584 0.177 0.000 1.235 123 A CA -0.187 51.952 52.037 0.170 0.000 0.876 123 A CB 0.439 19.513 19.000 0.124 0.000 1.133 123 A HN 0.730 nan 8.150 nan 0.000 0.533 124 T N 0.289 114.942 114.554 0.165 0.000 2.927 124 T HA 0.587 4.926 4.350 -0.017 0.000 0.286 124 T C -0.781 174.007 174.700 0.146 0.000 1.040 124 T CA -0.060 62.131 62.100 0.152 0.000 1.010 124 T CB 1.294 70.254 68.868 0.152 0.000 1.177 124 T HN 0.637 nan 8.240 nan 0.000 0.546 125 D N 0.837 121.328 120.400 0.152 0.000 2.865 125 D HA 0.098 4.728 4.640 -0.017 0.000 0.347 125 D C -0.882 175.521 176.300 0.171 0.000 1.498 125 D CA -0.455 53.629 54.000 0.140 0.000 0.787 125 D CB -0.986 39.875 40.800 0.102 0.000 1.190 125 D HN 0.404 nan 8.370 nan 0.000 0.445 126 Y N 2.321 122.668 120.300 0.079 0.000 2.584 126 Y HA 0.338 4.878 4.550 -0.017 0.000 0.351 126 Y C 0.004 175.980 175.900 0.126 0.000 1.030 126 Y CA -0.601 57.546 58.100 0.079 0.000 1.332 126 Y CB 0.333 38.836 38.460 0.071 0.000 1.148 126 Y HN -0.108 nan 8.280 nan 0.000 0.528 127 R N 6.686 127.004 120.500 -0.304 0.000 2.368 127 R HA 0.510 4.840 4.340 -0.017 0.000 0.302 127 R C -1.538 174.531 176.300 -0.385 0.000 1.002 127 R CA -0.590 55.370 56.100 -0.234 0.000 0.929 127 R CB 1.517 31.772 30.300 -0.074 0.000 1.073 127 R HN 0.802 nan 8.270 nan 0.000 0.464 128 F N 0.889 120.647 119.950 -0.320 0.000 2.839 128 F HA 0.301 4.818 4.527 -0.017 0.000 0.344 128 F C -0.530 175.271 175.800 0.002 0.000 1.242 128 F CA -0.499 57.364 58.000 -0.229 0.000 1.091 128 F CB 1.500 40.312 39.000 -0.313 0.000 1.374 128 F HN 0.807 nan 8.300 nan 0.000 0.553 129 A N 3.554 126.616 122.820 0.403 0.000 2.846 129 A HA 0.036 4.346 4.320 -0.017 0.000 0.287 129 A C 1.474 179.172 177.584 0.190 0.000 1.469 129 A CA 1.363 53.528 52.037 0.213 0.000 0.757 129 A CB -2.101 16.924 19.000 0.042 0.000 1.033 129 A HN 2.512 nan 8.150 nan 0.000 0.516 130 G N -3.451 105.418 108.800 0.114 0.000 2.284 130 G HA2 -0.348 3.602 3.960 -0.017 0.000 0.247 130 G HA3 -0.348 3.602 3.960 -0.017 0.000 0.247 130 G C 0.090 174.942 174.900 -0.080 0.000 1.012 130 G CA 0.678 45.771 45.100 -0.012 0.000 0.618 130 G HN 1.520 nan 8.290 nan 0.000 0.521 131 W N 1.517 122.816 121.300 -0.001 0.000 2.315 131 W HA 0.632 5.281 4.660 -0.017 0.000 0.316 131 W C 0.269 176.791 176.519 0.006 0.000 1.211 131 W CA 0.055 57.405 57.345 0.008 0.000 1.201 131 W CB 1.284 30.732 29.460 -0.020 0.000 1.184 131 W HN 0.032 nan 8.180 nan 0.000 0.544 132 T N 4.622 119.326 114.554 0.250 0.000 2.772 132 T HA 0.275 4.615 4.350 -0.017 0.000 0.288 132 T C -0.742 174.090 174.700 0.221 0.000 0.994 132 T CA -0.706 61.497 62.100 0.171 0.000 0.951 132 T CB 0.668 69.604 68.868 0.113 0.000 0.933 132 T HN 0.169 nan 8.240 nan 0.000 0.447 133 L N 4.610 125.965 121.223 0.220 0.000 2.433 133 L HA 0.292 4.622 4.340 -0.017 0.000 0.275 133 L C 1.215 178.202 176.870 0.196 0.000 1.128 133 L CA 0.431 55.410 54.840 0.232 0.000 0.875 133 L CB 0.194 42.436 42.059 0.305 0.000 1.171 133 L HN 0.459 nan 8.230 nan 0.000 0.463 134 R N 1.999 122.602 120.500 0.170 0.000 2.191 134 R HA 0.282 4.611 4.340 -0.017 0.000 0.196 134 R C -0.431 175.953 176.300 0.140 0.000 0.991 134 R CA 0.238 56.426 56.100 0.147 0.000 1.075 134 R CB 0.134 30.514 30.300 0.133 0.000 1.040 134 R HN 0.608 nan 8.270 nan 0.000 0.526 135 D N -0.186 120.294 120.400 0.134 0.000 2.649 135 D HA 0.348 4.978 4.640 -0.017 0.000 0.249 135 D C -1.226 175.160 176.300 0.143 0.000 1.112 135 D CA -0.297 53.781 54.000 0.130 0.000 0.850 135 D CB 3.011 43.864 40.800 0.089 0.000 1.399 135 D HN -0.316 nan 8.370 nan 0.000 0.503 136 V N 2.253 122.277 119.914 0.183 0.000 2.483 136 V HA 0.434 4.544 4.120 -0.017 0.000 0.297 136 V C -0.496 175.745 176.094 0.245 0.000 1.027 136 V CA -0.668 61.745 62.300 0.190 0.000 0.855 136 V CB 1.818 33.739 31.823 0.162 0.000 0.995 136 V HN 0.473 nan 8.190 nan 0.000 0.424 137 E N 6.202 126.507 120.200 0.175 0.000 2.246 137 E HA 0.681 5.021 4.350 -0.017 0.000 0.266 137 E C -1.279 175.364 176.600 0.072 0.000 0.880 137 E CA -0.731 55.753 56.400 0.140 0.000 0.762 137 E CB 1.661 31.387 29.700 0.042 0.000 1.180 137 E HN 0.718 nan 8.360 nan 0.000 0.416 138 M N 2.422 122.057 119.600 0.058 0.000 2.395 138 M HA 0.848 5.318 4.480 -0.017 0.000 0.307 138 M C -0.259 175.947 176.300 -0.156 0.000 1.091 138 M CA -0.715 54.511 55.300 -0.124 0.000 0.919 138 M CB 1.660 34.257 32.600 -0.005 0.000 1.662 138 M HN 0.585 nan 8.290 nan 0.000 0.440 139 G N 1.423 109.919 108.800 -0.506 0.000 2.494 139 G HA2 0.484 4.434 3.960 -0.017 0.000 0.308 139 G HA3 0.484 4.434 3.960 -0.017 0.000 0.308 139 G C -2.783 172.104 174.900 -0.022 0.000 1.263 139 G CA -0.553 44.456 45.100 -0.151 0.000 0.840 139 G HN 0.784 nan 8.290 nan 0.000 0.479 140 Y N 1.529 121.933 120.300 0.172 0.000 2.409 140 Y HA 0.735 5.275 4.550 -0.018 0.000 0.343 140 Y C -0.750 175.341 175.900 0.318 0.000 0.973 140 Y CA -1.212 57.020 58.100 0.219 0.000 1.064 140 Y CB 1.995 40.530 38.460 0.124 0.000 1.207 140 Y HN 0.554 nan 8.280 nan 0.000 0.452 141 N N 4.262 122.699 118.700 -0.439 0.000 2.346 141 N HA 0.171 4.900 4.740 -0.017 0.000 0.289 141 N C -2.160 172.925 175.510 -0.708 0.000 1.027 141 N CA -0.408 52.378 53.050 -0.441 0.000 0.864 141 N CB 1.077 39.329 38.487 -0.392 0.000 1.370 141 N HN 0.962 nan 8.380 nan 0.000 0.481 142 H N 1.512 120.268 119.070 -0.524 0.000 2.466 142 H HA 0.438 4.984 4.556 -0.017 0.000 0.338 142 H C -1.502 173.723 175.328 -0.171 0.000 1.091 142 H CA -0.311 55.542 56.048 -0.324 0.000 1.207 142 H CB 1.113 30.816 29.762 -0.097 0.000 1.466 142 H HN 0.422 nan 8.280 nan 0.000 0.493 143 D N 3.398 123.407 120.400 -0.651 0.000 2.620 143 D HA 0.564 5.193 4.640 -0.017 0.000 0.252 143 D C -1.152 174.980 176.300 -0.280 0.000 1.207 143 D CA 0.036 53.853 54.000 -0.305 0.000 0.884 143 D CB 1.088 41.796 40.800 -0.155 0.000 1.262 143 D HN 0.872 nan 8.370 nan 0.000 0.552 144 S N 2.072 117.724 115.700 -0.080 0.000 2.671 144 S HA 0.516 4.976 4.470 -0.017 0.000 0.277 144 S C 0.263 175.020 174.600 0.261 0.000 1.165 144 S CA -0.752 57.488 58.200 0.067 0.000 0.822 144 S CB 0.984 64.288 63.200 0.173 0.000 1.150 144 S HN 0.404 nan 8.310 nan 0.000 0.479 145 N N -0.789 118.066 118.700 0.257 0.000 2.171 145 N HA 0.302 5.032 4.740 -0.017 0.000 0.212 145 N C 0.964 176.734 175.510 0.434 0.000 1.184 145 N CA 0.825 54.077 53.050 0.337 0.000 0.888 145 N CB 0.318 38.914 38.487 0.181 0.000 1.038 145 N HN 1.841 nan 8.380 nan 0.000 0.517 146 G N 0.826 109.793 108.800 0.280 0.000 2.179 146 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.257 146 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.257 146 G C -0.316 174.653 174.900 0.114 0.000 1.010 146 G CA 0.118 45.284 45.100 0.110 0.000 0.736 146 G HN 0.363 nan 8.290 nan 0.000 0.513 147 R N 0.305 120.888 120.500 0.139 0.000 2.598 147 R HA 0.659 4.988 4.340 -0.017 0.000 0.279 147 R C 0.934 177.290 176.300 0.095 0.000 0.984 147 R CA 0.137 56.315 56.100 0.129 0.000 0.999 147 R CB 1.343 31.752 30.300 0.183 0.000 1.114 147 R HN 0.530 nan 8.270 nan 0.000 0.493 148 S N 0.246 115.997 115.700 0.086 0.000 2.661 148 S HA 0.222 4.681 4.470 -0.017 0.000 0.265 148 S C -0.007 174.637 174.600 0.073 0.000 1.225 148 S CA -0.820 57.419 58.200 0.066 0.000 0.986 148 S CB 0.675 63.907 63.200 0.054 0.000 1.008 148 S HN 0.390 nan 8.310 nan 0.000 0.565 149 D N 2.099 122.530 120.400 0.051 0.000 2.400 149 D HA 0.166 4.796 4.640 -0.017 0.000 0.238 149 D C -1.281 175.047 176.300 0.046 0.000 1.157 149 D CA -0.737 53.287 54.000 0.040 0.000 0.889 149 D CB 0.375 41.191 40.800 0.026 0.000 1.199 149 D HN 0.514 nan 8.370 nan 0.000 0.436 150 P HA 0.001 nan 4.420 nan 0.000 0.261 150 P C 0.717 178.011 177.300 -0.010 0.000 1.268 150 P CA 0.376 63.476 63.100 -0.001 0.000 0.833 150 P CB 0.175 31.859 31.700 -0.026 0.000 1.231 151 T N -4.146 110.418 114.554 0.017 0.000 3.163 151 T HA 0.126 4.466 4.350 -0.017 0.000 0.252 151 T C 0.774 175.505 174.700 0.052 0.000 1.056 151 T CA -0.259 61.847 62.100 0.009 0.000 0.947 151 T CB -0.658 68.216 68.868 0.009 0.000 1.016 151 T HN -0.056 nan 8.240 nan 0.000 0.554 152 S N 1.936 117.666 115.700 0.050 0.000 2.537 152 S HA 0.366 4.826 4.470 -0.017 0.000 0.286 152 S C -0.282 174.325 174.600 0.010 0.000 1.299 152 S CA -0.465 57.765 58.200 0.049 0.000 1.067 152 S CB -0.036 63.192 63.200 0.046 0.000 0.864 152 S HN 0.407 nan 8.310 nan 0.000 0.494 153 R N 2.418 122.922 120.500 0.007 0.000 2.621 153 R HA 0.607 4.937 4.340 -0.017 0.000 0.284 153 R C -1.186 175.091 176.300 -0.039 0.000 0.998 153 R CA -0.611 55.447 56.100 -0.070 0.000 0.895 153 R CB 1.559 31.801 30.300 -0.097 0.000 1.195 153 R HN 0.839 nan 8.270 nan 0.000 0.450 154 S N 0.999 116.653 115.700 -0.076 0.000 2.586 154 S HA 0.756 5.216 4.470 -0.017 0.000 0.277 154 S C -1.532 173.115 174.600 0.078 0.000 1.131 154 S CA -1.123 57.073 58.200 -0.007 0.000 0.848 154 S CB 1.779 65.016 63.200 0.062 0.000 1.091 154 S HN 0.629 nan 8.310 nan 0.000 0.453 155 W N 0.680 121.812 121.300 -0.280 0.000 3.066 155 W HA 0.657 5.306 4.660 -0.017 0.000 0.330 155 W C -2.047 174.334 176.519 -0.230 0.000 1.253 155 W CA -1.002 56.216 57.345 -0.212 0.000 1.187 155 W CB 0.000 29.324 29.460 -0.227 0.000 1.434 155 W HN 0.716 nan 8.180 nan 0.000 0.572 156 N N 1.920 120.580 118.700 -0.067 0.000 2.269 156 N HA 0.629 5.359 4.740 -0.017 0.000 0.304 156 N C -1.039 174.269 175.510 -0.335 0.000 1.072 156 N CA -0.777 52.151 53.050 -0.203 0.000 0.802 156 N CB 2.819 41.371 38.487 0.109 0.000 1.348 156 N HN 0.328 nan 8.380 nan 0.000 0.484 157 R N 0.954 121.183 120.500 -0.450 0.000 2.673 157 R HA 0.518 4.848 4.340 -0.017 0.000 0.281 157 R C -0.824 175.476 176.300 0.001 0.000 0.991 157 R CA -0.682 55.241 56.100 -0.296 0.000 0.896 157 R CB 2.155 32.075 30.300 -0.633 0.000 1.201 157 R HN 0.348 nan 8.270 nan 0.000 0.457 158 L N 3.937 125.276 121.223 0.193 0.000 2.295 158 L HA 0.538 4.868 4.340 -0.017 0.000 0.285 158 L C -0.769 176.314 176.870 0.355 0.000 1.035 158 L CA -0.761 54.245 54.840 0.276 0.000 0.806 158 L CB 0.545 42.782 42.059 0.296 0.000 1.214 158 L HN 0.640 nan 8.230 nan 0.000 0.426 159 Y N 0.629 121.059 120.300 0.217 0.000 2.638 159 Y HA 0.784 5.324 4.550 -0.017 0.000 0.339 159 Y C -0.816 175.208 175.900 0.207 0.000 1.084 159 Y CA -1.128 57.125 58.100 0.255 0.000 1.068 159 Y CB 1.732 40.347 38.460 0.259 0.000 1.294 159 Y HN 0.308 nan 8.280 nan 0.000 0.480 160 T N 2.676 117.367 114.554 0.229 0.000 2.861 160 T HA 0.482 4.822 4.350 -0.017 0.000 0.287 160 T C -1.278 173.627 174.700 0.342 0.000 1.003 160 T CA -0.808 61.376 62.100 0.139 0.000 0.977 160 T CB 1.379 70.310 68.868 0.105 0.000 0.996 160 T HN 0.723 nan 8.240 nan 0.000 0.448 161 R N 3.133 123.823 120.500 0.317 0.000 2.387 161 R HA 0.672 5.001 4.340 -0.017 0.000 0.314 161 R C -1.431 174.967 176.300 0.163 0.000 0.958 161 R CA -0.673 55.589 56.100 0.271 0.000 0.846 161 R CB 0.619 31.087 30.300 0.280 0.000 1.147 161 R HN 0.548 nan 8.270 nan 0.000 0.447 162 L N 5.031 126.333 121.223 0.131 0.000 2.356 162 L HA 0.527 4.857 4.340 -0.017 0.000 0.277 162 L C -0.437 176.486 176.870 0.089 0.000 0.996 162 L CA -0.654 54.248 54.840 0.104 0.000 0.822 162 L CB 1.977 44.088 42.059 0.086 0.000 1.256 162 L HN 0.500 nan 8.230 nan 0.000 0.413 163 M N 3.581 123.237 119.600 0.093 0.000 2.253 163 M HA 0.770 5.240 4.480 -0.017 0.000 0.314 163 M C -1.443 174.935 176.300 0.130 0.000 1.019 163 M CA -0.310 55.043 55.300 0.089 0.000 0.932 163 M CB 1.834 34.471 32.600 0.062 0.000 1.606 163 M HN 0.689 nan 8.290 nan 0.000 0.430 164 A N 4.412 127.330 122.820 0.163 0.000 2.401 164 A HA 0.844 5.154 4.320 -0.017 0.000 0.310 164 A C -1.259 176.572 177.584 0.411 0.000 1.075 164 A CA -0.590 51.611 52.037 0.273 0.000 0.746 164 A CB 1.490 20.651 19.000 0.269 0.000 1.277 164 A HN 0.826 nan 8.150 nan 0.000 0.425 165 E N 0.712 121.153 120.200 0.402 0.000 2.369 165 E HA 0.699 5.039 4.350 -0.017 0.000 0.270 165 E C -1.000 175.624 176.600 0.041 0.000 0.909 165 E CA -0.982 55.601 56.400 0.306 0.000 0.775 165 E CB 1.589 31.416 29.700 0.211 0.000 1.270 165 E HN 0.363 nan 8.360 nan 0.000 0.445 166 N N 0.638 119.187 118.700 -0.250 0.000 2.875 166 N HA 0.343 5.073 4.740 -0.017 0.000 0.253 166 N C 0.128 175.517 175.510 -0.202 0.000 1.296 166 N CA 0.657 53.394 53.050 -0.523 0.000 0.816 166 N CB 0.903 38.437 38.487 -1.588 0.000 1.504 166 N HN 0.963 nan 8.380 nan 0.000 0.582 167 G N 3.745 112.501 108.800 -0.074 0.000 2.543 167 G HA2 -0.372 3.578 3.960 -0.017 0.000 0.286 167 G HA3 -0.372 3.578 3.960 -0.017 0.000 0.286 167 G C 0.540 175.455 174.900 0.026 0.000 1.153 167 G CA 0.438 45.535 45.100 -0.004 0.000 0.968 167 G HN 0.635 nan 8.290 nan 0.000 0.544 168 N N 0.314 119.016 118.700 0.005 0.000 2.398 168 N HA 0.229 4.959 4.740 -0.017 0.000 0.188 168 N C -0.022 175.446 175.510 -0.070 0.000 1.122 168 N CA -0.064 52.870 53.050 -0.194 0.000 0.866 168 N CB 0.198 38.334 38.487 -0.585 0.000 0.970 168 N HN 0.437 nan 8.380 nan 0.000 0.462 169 W N 1.296 122.732 121.300 0.227 0.000 2.449 169 W HA 0.573 5.223 4.660 -0.017 0.000 0.331 169 W C -0.292 176.357 176.519 0.216 0.000 1.119 169 W CA -0.634 56.892 57.345 0.303 0.000 1.240 169 W CB 0.979 30.570 29.460 0.218 0.000 1.251 169 W HN -0.194 nan 8.180 nan 0.000 0.576 170 L N 2.993 124.418 121.223 0.337 0.000 2.436 170 L HA 0.775 5.105 4.340 -0.017 0.000 0.268 170 L C -1.539 175.466 176.870 0.225 0.000 0.974 170 L CA -0.815 54.071 54.840 0.077 0.000 0.826 170 L CB 1.619 43.259 42.059 -0.699 0.000 1.291 170 L HN 0.193 nan 8.230 nan 0.000 0.406 171 V N 3.904 123.971 119.914 0.255 0.000 2.638 171 V HA 0.508 4.618 4.120 -0.017 0.000 0.306 171 V C -0.831 175.299 176.094 0.060 0.000 1.052 171 V CA -0.536 61.839 62.300 0.124 0.000 0.885 171 V CB 1.945 33.755 31.823 -0.021 0.000 0.999 171 V HN 0.787 nan 8.190 nan 0.000 0.424 172 E N 3.383 123.612 120.200 0.048 0.000 2.224 172 E HA 0.667 5.007 4.350 -0.017 0.000 0.265 172 E C -1.422 175.225 176.600 0.078 0.000 0.878 172 E CA -0.598 55.834 56.400 0.053 0.000 0.759 172 E CB 2.235 31.957 29.700 0.038 0.000 1.164 172 E HN 0.615 nan 8.360 nan 0.000 0.414 173 V N 1.876 121.839 119.914 0.081 0.000 2.459 173 V HA 0.589 4.699 4.120 -0.017 0.000 0.295 173 V C -0.441 175.746 176.094 0.155 0.000 1.029 173 V CA -0.829 61.538 62.300 0.111 0.000 0.874 173 V CB 1.474 33.329 31.823 0.053 0.000 0.985 173 V HN 0.685 nan 8.190 nan 0.000 0.438 174 K N 6.135 126.659 120.400 0.208 0.000 2.624 174 K HA 0.489 4.799 4.320 -0.017 0.000 0.200 174 K C -2.824 173.935 176.600 0.265 0.000 1.036 174 K CA -1.753 54.703 56.287 0.281 0.000 1.029 174 K CB 1.890 34.579 32.500 0.316 0.000 1.317 174 K HN 0.639 nan 8.250 nan 0.000 0.555 175 P HA 0.220 nan 4.420 nan 0.000 0.277 175 P C -1.198 176.267 177.300 0.275 0.000 1.240 175 P CA -0.273 62.880 63.100 0.089 0.000 0.798 175 P CB 0.441 32.196 31.700 0.091 0.000 0.979 176 W N 1.752 123.234 121.300 0.305 0.000 3.047 176 W HA 0.656 5.307 4.660 -0.016 0.000 0.341 176 W C -2.356 174.383 176.519 0.366 0.000 1.225 176 W CA -1.417 56.099 57.345 0.285 0.000 1.150 176 W CB 0.596 30.154 29.460 0.164 0.000 1.470 176 W HN 0.372 nan 8.180 nan 0.000 0.578 177 Y N 1.954 122.563 120.300 0.514 0.000 2.329 177 Y HA 0.549 5.089 4.550 -0.017 0.000 0.328 177 Y C -0.637 175.469 175.900 0.344 0.000 0.992 177 Y CA -1.346 56.985 58.100 0.385 0.000 1.151 177 Y CB 1.506 40.103 38.460 0.229 0.000 1.150 177 Y HN 0.422 nan 8.280 nan 0.000 0.450 178 V N 7.098 127.063 119.914 0.084 0.000 2.655 178 V HA 0.224 4.334 4.120 -0.017 0.000 0.300 178 V C 0.053 175.901 176.094 -0.410 0.000 1.044 178 V CA 0.100 62.359 62.300 -0.067 0.000 1.095 178 V CB 0.554 32.493 31.823 0.194 0.000 0.952 178 V HN 0.590 nan 8.190 nan 0.000 0.485 179 V N 1.800 121.597 119.914 -0.196 0.000 3.040 179 V HA 1.109 5.219 4.120 -0.017 0.000 0.312 179 V C 0.233 176.333 176.094 0.010 0.000 1.115 179 V CA 0.098 62.314 62.300 -0.140 0.000 0.998 179 V CB 1.103 32.909 31.823 -0.029 0.000 1.042 179 V HN 1.744 nan 8.190 nan 0.000 0.433 180 G N 1.745 110.566 108.800 0.034 0.000 2.632 180 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.224 180 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.224 180 G C -0.321 174.619 174.900 0.068 0.000 1.341 180 G CA 0.159 45.300 45.100 0.069 0.000 0.880 180 G HN 1.279 nan 8.290 nan 0.000 0.566 181 N N 0.665 119.411 118.700 0.077 0.000 2.514 181 N HA 0.436 5.166 4.740 -0.017 0.000 0.277 181 N C 0.968 176.524 175.510 0.078 0.000 1.126 181 N CA 0.754 53.845 53.050 0.069 0.000 0.978 181 N CB 0.515 39.040 38.487 0.063 0.000 1.106 181 N HN 0.973 nan 8.380 nan 0.000 0.461 182 T N -1.190 113.399 114.554 0.058 0.000 3.442 182 T HA 0.157 4.497 4.350 -0.017 0.000 0.295 182 T C 0.124 174.824 174.700 -0.000 0.000 1.007 182 T CA -0.547 61.575 62.100 0.037 0.000 0.962 182 T CB 0.132 69.025 68.868 0.042 0.000 1.187 182 T HN 0.277 nan 8.240 nan 0.000 0.490 183 D N 2.231 122.640 120.400 0.015 0.000 2.221 183 D HA -0.102 4.527 4.640 -0.017 0.000 0.204 183 D C 1.408 177.702 176.300 -0.009 0.000 0.982 183 D CA 1.023 55.028 54.000 0.009 0.000 0.857 183 D CB -0.058 40.754 40.800 0.020 0.000 0.934 183 D HN 0.420 nan 8.370 nan 0.000 0.475 184 D N 0.314 120.698 120.400 -0.026 0.000 2.264 184 D HA -0.054 4.576 4.640 -0.017 0.000 0.208 184 D C 0.312 176.550 176.300 -0.103 0.000 0.966 184 D CA 0.712 54.683 54.000 -0.048 0.000 0.864 184 D CB -0.052 40.719 40.800 -0.049 0.000 0.933 184 D HN 0.487 nan 8.370 nan 0.000 0.499 185 N N -1.161 117.441 118.700 -0.164 0.000 2.926 185 N HA 0.037 4.767 4.740 -0.017 0.000 0.201 185 N C -2.573 172.819 175.510 -0.197 0.000 1.419 185 N CA -0.679 52.202 53.050 -0.281 0.000 0.838 185 N CB 1.219 39.179 38.487 -0.877 0.000 1.534 185 N HN -0.098 nan 8.380 nan 0.000 0.569 186 P HA -0.147 nan 4.420 nan 0.000 0.221 186 P C 0.239 177.549 177.300 0.017 0.000 1.145 186 P CA 1.453 64.550 63.100 -0.005 0.000 0.795 186 P CB 0.093 31.808 31.700 0.026 0.000 0.775 187 D N -1.020 119.419 120.400 0.065 0.000 2.491 187 D HA 0.032 4.662 4.640 -0.017 0.000 0.228 187 D C 1.545 177.945 176.300 0.167 0.000 1.183 187 D CA -0.671 53.398 54.000 0.115 0.000 0.827 187 D CB -1.044 39.856 40.800 0.166 0.000 0.989 187 D HN 0.175 nan 8.370 nan 0.000 0.494 188 I N 1.168 121.708 120.570 -0.051 0.000 2.361 188 I HA -0.261 3.899 4.170 -0.017 0.000 0.251 188 I C 1.861 177.875 176.117 -0.172 0.000 1.133 188 I CA 1.716 62.876 61.300 -0.233 0.000 1.413 188 I CB -0.011 37.437 38.000 -0.920 0.000 1.073 188 I HN 0.103 nan 8.210 nan 0.000 0.424 189 T N -1.839 112.628 114.554 -0.144 0.000 3.007 189 T HA -0.200 4.140 4.350 -0.017 0.000 0.270 189 T C 1.822 176.375 174.700 -0.246 0.000 1.107 189 T CA 1.215 63.213 62.100 -0.170 0.000 1.118 189 T CB -0.358 68.424 68.868 -0.143 0.000 0.889 189 T HN 0.420 nan 8.240 nan 0.000 0.506 190 K N 0.247 120.526 120.400 -0.201 0.000 2.152 190 K HA -0.142 4.168 4.320 -0.017 0.000 0.206 190 K C 1.410 177.739 176.600 -0.451 0.000 1.048 190 K CA 1.411 57.486 56.287 -0.354 0.000 0.933 190 K CB -0.263 31.938 32.500 -0.498 0.000 0.721 190 K HN 0.565 nan 8.250 nan 0.000 0.447 191 Y N -1.254 118.974 120.300 -0.120 0.000 2.522 191 Y HA 0.158 4.698 4.550 -0.017 0.000 0.277 191 Y C 1.971 177.828 175.900 -0.071 0.000 1.104 191 Y CA -0.149 57.857 58.100 -0.157 0.000 1.260 191 Y CB 0.367 38.703 38.460 -0.206 0.000 1.151 191 Y HN -0.040 nan 8.280 nan 0.000 0.539 192 M N -0.409 119.224 119.600 0.056 0.000 2.516 192 M HA 0.306 4.776 4.480 -0.017 0.000 0.259 192 M C 1.319 177.664 176.300 0.075 0.000 1.146 192 M CA 1.006 56.384 55.300 0.130 0.000 1.122 192 M CB -0.891 31.789 32.600 0.134 0.000 1.341 192 M HN 0.349 nan 8.290 nan 0.000 0.478 193 G N 0.658 109.336 108.800 -0.203 0.000 2.598 193 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.244 193 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.244 193 G C -0.258 174.322 174.900 -0.534 0.000 1.302 193 G CA 0.093 44.878 45.100 -0.524 0.000 0.903 193 G HN 0.486 nan 8.290 nan 0.000 0.575 194 Y N 0.035 120.135 120.300 -0.334 0.000 2.626 194 Y HA 0.516 5.056 4.550 -0.017 0.000 0.248 194 Y C 0.522 175.648 175.900 -1.291 0.000 1.147 194 Y CA 0.258 57.985 58.100 -0.622 0.000 1.219 194 Y CB 0.611 38.972 38.460 -0.165 0.000 1.279 194 Y HN 0.870 nan 8.280 nan 0.000 0.541 195 Y N -1.557 117.970 120.300 -1.288 0.000 2.656 195 Y HA 0.596 5.136 4.550 -0.017 0.000 0.334 195 Y C -1.509 174.024 175.900 -0.612 0.000 1.179 195 Y CA -2.028 55.453 58.100 -1.032 0.000 1.050 195 Y CB 1.181 39.429 38.460 -0.354 0.000 1.308 195 Y HN -0.137 nan 8.280 nan 0.000 0.456 196 Q N 2.511 122.239 119.800 -0.120 0.000 2.337 196 Q HA 0.626 4.956 4.340 -0.017 0.000 0.270 196 Q C -2.312 173.837 176.000 0.247 0.000 1.043 196 Q CA -1.107 54.769 55.803 0.123 0.000 0.794 196 Q CB 2.312 31.273 28.738 0.372 0.000 1.281 196 Q HN 0.873 nan 8.270 nan 0.000 0.446 197 L N 3.572 124.940 121.223 0.243 0.000 2.317 197 L HA 0.584 4.914 4.340 -0.017 0.000 0.281 197 L C -1.428 175.539 176.870 0.162 0.000 1.024 197 L CA -0.001 54.980 54.840 0.234 0.000 0.810 197 L CB 1.536 43.766 42.059 0.285 0.000 1.240 197 L HN 0.621 nan 8.230 nan 0.000 0.427 198 K N 5.637 126.114 120.400 0.130 0.000 2.471 198 K HA 0.628 4.938 4.320 -0.017 0.000 0.252 198 K C -1.718 174.942 176.600 0.100 0.000 0.938 198 K CA -0.499 55.852 56.287 0.106 0.000 0.796 198 K CB 1.232 33.780 32.500 0.080 0.000 1.161 198 K HN 0.681 nan 8.250 nan 0.000 0.425 199 I N 2.788 123.433 120.570 0.124 0.000 2.436 199 I HA 0.406 4.566 4.170 -0.017 0.000 0.289 199 I C 0.147 176.359 176.117 0.158 0.000 1.010 199 I CA -0.987 60.425 61.300 0.187 0.000 1.098 199 I CB 2.151 40.312 38.000 0.268 0.000 1.266 199 I HN 0.687 nan 8.210 nan 0.000 0.434 200 G N 4.428 113.280 108.800 0.086 0.000 2.452 200 G HA2 0.591 4.540 3.960 -0.017 0.000 0.324 200 G HA3 0.591 4.540 3.960 -0.017 0.000 0.324 200 G C -2.119 172.898 174.900 0.195 0.000 1.214 200 G CA -0.379 44.726 45.100 0.008 0.000 0.947 200 G HN 0.445 nan 8.290 nan 0.000 0.478 201 Y N 1.656 122.020 120.300 0.107 0.000 2.346 201 Y HA 0.396 4.936 4.550 -0.017 0.000 0.332 201 Y C -0.695 175.191 175.900 -0.023 0.000 0.985 201 Y CA -1.107 56.903 58.100 -0.149 0.000 1.112 201 Y CB 1.478 39.593 38.460 -0.574 0.000 1.170 201 Y HN 0.546 nan 8.280 nan 0.000 0.447 202 H N 7.250 125.875 119.070 -0.742 0.000 2.761 202 H HA 0.284 4.829 4.556 -0.017 0.000 0.284 202 H C -1.236 173.598 175.328 -0.823 0.000 1.105 202 H CA -0.114 55.474 56.048 -0.765 0.000 1.352 202 H CB 1.041 30.262 29.762 -0.902 0.000 1.423 202 H HN 0.676 nan 8.280 nan 0.000 0.464 203 L N 5.408 126.450 121.223 -0.302 0.000 2.321 203 L HA 0.306 4.636 4.340 -0.017 0.000 0.272 203 L C 0.955 177.833 176.870 0.012 0.000 1.050 203 L CA 0.725 55.496 54.840 -0.115 0.000 0.893 203 L CB 0.119 42.225 42.059 0.080 0.000 1.272 203 L HN 0.941 nan 8.230 nan 0.000 0.435 204 G N 3.601 112.388 108.800 -0.022 0.000 2.565 204 G HA2 -0.354 3.596 3.960 -0.017 0.000 0.295 204 G HA3 -0.354 3.596 3.960 -0.017 0.000 0.295 204 G C 0.587 175.512 174.900 0.043 0.000 1.165 204 G CA 0.442 45.546 45.100 0.007 0.000 0.977 204 G HN 0.504 nan 8.290 nan 0.000 0.546 205 D N 2.049 122.477 120.400 0.047 0.000 2.350 205 D HA 0.440 5.069 4.640 -0.017 0.000 0.213 205 D C 1.443 177.674 176.300 -0.115 0.000 1.031 205 D CA 0.921 54.883 54.000 -0.064 0.000 0.861 205 D CB 0.024 40.632 40.800 -0.320 0.000 0.926 205 D HN 0.800 nan 8.370 nan 0.000 0.520 206 A N 0.597 123.470 122.820 0.087 0.000 2.371 206 A HA 0.406 4.716 4.320 -0.017 0.000 0.257 206 A C 0.026 177.518 177.584 -0.154 0.000 1.089 206 A CA -0.157 51.958 52.037 0.130 0.000 0.794 206 A CB 0.877 20.040 19.000 0.271 0.000 1.029 206 A HN -0.031 nan 8.150 nan 0.000 0.488 207 V N 4.014 123.847 119.914 -0.136 0.000 2.443 207 V HA 0.283 4.393 4.120 -0.017 0.000 0.293 207 V C -0.504 175.606 176.094 0.026 0.000 1.021 207 V CA -0.530 61.660 62.300 -0.183 0.000 0.848 207 V CB 1.336 33.022 31.823 -0.228 0.000 0.998 207 V HN 0.719 nan 8.190 nan 0.000 0.424 208 L N 4.679 125.951 121.223 0.081 0.000 2.289 208 L HA 0.695 5.025 4.340 -0.017 0.000 0.285 208 L C 0.334 177.294 176.870 0.150 0.000 1.049 208 L CA 0.207 55.124 54.840 0.129 0.000 0.804 208 L CB 1.675 43.826 42.059 0.153 0.000 1.195 208 L HN 0.844 nan 8.230 nan 0.000 0.428 209 S N 1.670 117.455 115.700 0.141 0.000 2.549 209 S HA 0.915 5.375 4.470 -0.017 0.000 0.280 209 S C -0.735 173.941 174.600 0.127 0.000 1.109 209 S CA -0.772 57.511 58.200 0.138 0.000 0.905 209 S CB 2.659 65.938 63.200 0.131 0.000 1.081 209 S HN 0.763 nan 8.310 nan 0.000 0.477 210 A N 1.639 124.534 122.820 0.125 0.000 2.398 210 A HA 0.824 5.134 4.320 -0.017 0.000 0.301 210 A C -0.848 176.802 177.584 0.111 0.000 1.041 210 A CA -0.753 51.350 52.037 0.109 0.000 0.711 210 A CB 1.557 20.624 19.000 0.112 0.000 1.240 210 A HN 0.867 nan 8.150 nan 0.000 0.420 211 K N 2.034 122.497 120.400 0.105 0.000 2.541 211 K HA 0.652 4.961 4.320 -0.017 0.000 0.250 211 K C -0.368 176.297 176.600 0.107 0.000 0.950 211 K CA -0.204 56.158 56.287 0.125 0.000 0.805 211 K CB 1.940 34.535 32.500 0.157 0.000 1.166 211 K HN 1.186 nan 8.250 nan 0.000 0.430 212 G N 2.386 111.255 108.800 0.115 0.000 2.684 212 G HA2 0.464 4.414 3.960 -0.017 0.000 0.290 212 G HA3 0.464 4.414 3.960 -0.017 0.000 0.290 212 G C -1.793 173.141 174.900 0.056 0.000 1.425 212 G CA -0.548 44.602 45.100 0.085 0.000 0.822 212 G HN 0.503 nan 8.290 nan 0.000 0.482 213 Q N -1.042 118.768 119.800 0.016 0.000 2.416 213 Q HA 0.624 4.954 4.340 -0.017 0.000 0.281 213 Q C -2.139 173.822 176.000 -0.066 0.000 1.067 213 Q CA -0.852 54.849 55.803 -0.170 0.000 0.809 213 Q CB 3.393 32.122 28.738 -0.016 0.000 1.418 213 Q HN 0.616 nan 8.270 nan 0.000 0.411 214 Y N 1.314 121.338 120.300 -0.460 0.000 2.299 214 Y HA 0.304 4.843 4.550 -0.017 0.000 0.318 214 Y C -1.812 173.753 175.900 -0.559 0.000 1.205 214 Y CA -0.817 57.102 58.100 -0.302 0.000 1.106 214 Y CB 1.278 39.687 38.460 -0.084 0.000 1.246 214 Y HN 0.654 nan 8.280 nan 0.000 0.415 215 N N 6.014 124.124 118.700 -0.983 0.000 2.420 215 N HA 0.114 4.844 4.740 -0.017 0.000 0.249 215 N C 0.655 175.524 175.510 -1.067 0.000 1.033 215 N CA -0.336 52.146 53.050 -0.947 0.000 0.944 215 N CB 0.500 38.649 38.487 -0.563 0.000 1.113 215 N HN 0.838 nan 8.380 nan 0.000 0.502 216 W N 2.498 123.560 121.300 -0.397 0.000 2.363 216 W HA -0.058 4.592 4.660 -0.017 0.000 0.296 216 W C 1.012 177.417 176.519 -0.190 0.000 1.212 216 W CA 0.142 57.338 57.345 -0.247 0.000 1.260 216 W CB -0.591 28.885 29.460 0.028 0.000 1.131 216 W HN 0.533 nan 8.180 nan 0.000 0.530 217 N N -0.113 118.619 118.700 0.053 0.000 2.512 217 N HA -0.082 4.648 4.740 -0.017 0.000 0.183 217 N C 1.585 177.022 175.510 -0.121 0.000 1.073 217 N CA 1.952 55.012 53.050 0.018 0.000 0.911 217 N CB -0.352 38.184 38.487 0.082 0.000 0.964 217 N HN 0.292 nan 8.380 nan 0.000 0.447 218 T N -5.543 108.845 114.554 -0.276 0.000 2.975 218 T HA 0.339 4.679 4.350 -0.017 0.000 0.261 218 T C 1.328 175.588 174.700 -0.734 0.000 0.984 218 T CA 0.541 62.377 62.100 -0.441 0.000 0.911 218 T CB 0.687 69.317 68.868 -0.398 0.000 1.127 218 T HN 0.143 nan 8.240 nan 0.000 0.514 219 G N 0.995 109.443 108.800 -0.586 0.000 2.184 219 G HA2 -0.240 3.710 3.960 -0.017 0.000 0.264 219 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.264 219 G C -0.268 174.375 174.900 -0.428 0.000 0.975 219 G CA 0.236 45.060 45.100 -0.461 0.000 0.642 219 G HN 0.614 nan 8.290 nan 0.000 0.536 220 Y N 0.574 120.658 120.300 -0.360 0.000 2.310 220 Y HA 0.629 5.169 4.550 -0.017 0.000 0.326 220 Y C 0.988 176.789 175.900 -0.164 0.000 1.151 220 Y CA -0.295 57.621 58.100 -0.306 0.000 1.195 220 Y CB 1.833 39.955 38.460 -0.563 0.000 1.210 220 Y HN 0.539 nan 8.280 nan 0.000 0.483 221 G N -0.442 108.542 108.800 0.306 0.000 2.488 221 G HA2 0.598 4.548 3.960 -0.017 0.000 0.301 221 G HA3 0.598 4.548 3.960 -0.017 0.000 0.301 221 G C -1.228 173.867 174.900 0.326 0.000 1.339 221 G CA -0.295 44.983 45.100 0.297 0.000 0.803 221 G HN 0.879 nan 8.290 nan 0.000 0.482 222 G N -1.698 107.222 108.800 0.200 0.000 2.720 222 G HA2 0.869 4.819 3.960 -0.017 0.000 0.295 222 G HA3 0.869 4.819 3.960 -0.017 0.000 0.295 222 G C -1.140 173.690 174.900 -0.117 0.000 1.437 222 G CA 0.513 45.648 45.100 0.058 0.000 0.886 222 G HN 1.825 nan 8.290 nan 0.000 0.509 223 A N 0.540 123.119 122.820 -0.402 0.000 2.449 223 A HA 0.862 5.172 4.320 -0.017 0.000 0.302 223 A C -0.866 176.415 177.584 -0.506 0.000 1.048 223 A CA -0.621 51.233 52.037 -0.306 0.000 0.708 223 A CB 2.091 21.002 19.000 -0.147 0.000 1.274 223 A HN 0.719 nan 8.150 nan 0.000 0.410 224 E N 2.179 122.260 120.200 -0.198 0.000 2.220 224 E HA 0.526 4.866 4.350 -0.017 0.000 0.256 224 E C -1.816 174.806 176.600 0.037 0.000 0.881 224 E CA -0.533 55.848 56.400 -0.031 0.000 0.766 224 E CB 0.857 30.690 29.700 0.222 0.000 1.187 224 E HN 0.500 nan 8.360 nan 0.000 0.419 225 L N 3.223 124.457 121.223 0.018 0.000 2.309 225 L HA 0.701 5.031 4.340 -0.017 0.000 0.282 225 L C 0.460 177.351 176.870 0.035 0.000 1.036 225 L CA -0.184 54.677 54.840 0.036 0.000 0.806 225 L CB 1.931 43.998 42.059 0.013 0.000 1.220 225 L HN 0.597 nan 8.230 nan 0.000 0.429 226 G N 2.208 111.058 108.800 0.084 0.000 2.619 226 G HA2 0.699 4.649 3.960 -0.017 0.000 0.296 226 G HA3 0.699 4.649 3.960 -0.017 0.000 0.296 226 G C -2.248 172.733 174.900 0.136 0.000 1.334 226 G CA -0.462 44.703 45.100 0.109 0.000 0.934 226 G HN 0.462 nan 8.290 nan 0.000 0.476 227 L N 1.193 122.494 121.223 0.130 0.000 2.470 227 L HA 0.813 5.142 4.340 -0.017 0.000 0.268 227 L C -0.249 176.770 176.870 0.248 0.000 0.964 227 L CA -0.602 54.325 54.840 0.147 0.000 0.839 227 L CB 1.993 44.093 42.059 0.069 0.000 1.276 227 L HN 0.870 nan 8.230 nan 0.000 0.403 228 S N 3.569 119.407 115.700 0.230 0.000 2.570 228 S HA 0.832 5.292 4.470 -0.017 0.000 0.286 228 S C -1.401 173.320 174.600 0.203 0.000 1.099 228 S CA -0.600 57.740 58.200 0.232 0.000 0.913 228 S CB 1.802 65.092 63.200 0.150 0.000 1.085 228 S HN 0.698 nan 8.310 nan 0.000 0.480 229 Y N 1.603 121.931 120.300 0.047 0.000 2.479 229 Y HA 0.535 5.075 4.550 -0.017 0.000 0.338 229 Y C -2.799 173.114 175.900 0.021 0.000 1.055 229 Y CA -1.786 56.325 58.100 0.018 0.000 1.023 229 Y CB 2.472 40.944 38.460 0.019 0.000 1.287 229 Y HN 0.609 nan 8.280 nan 0.000 0.447 230 P HA 0.167 nan 4.420 nan 0.000 0.267 230 P C 0.246 177.522 177.300 -0.041 0.000 1.205 230 P CA 0.526 63.499 63.100 -0.211 0.000 0.765 230 P CB 1.386 32.894 31.700 -0.320 0.000 0.828 231 I N 0.959 121.544 120.570 0.025 0.000 2.927 231 I HA 0.063 4.223 4.170 -0.017 0.000 0.268 231 I C 1.468 177.600 176.117 0.025 0.000 1.153 231 I CA 0.922 62.258 61.300 0.060 0.000 1.459 231 I CB 0.106 38.147 38.000 0.069 0.000 1.149 231 I HN 0.404 nan 8.210 nan 0.000 0.443 232 T N -0.306 114.249 114.554 0.001 0.000 2.731 232 T HA 0.211 4.551 4.350 -0.017 0.000 0.300 232 T C 0.253 174.910 174.700 -0.072 0.000 1.283 232 T CA -0.737 61.351 62.100 -0.019 0.000 1.005 232 T CB 1.464 70.343 68.868 0.017 0.000 1.420 232 T HN 0.209 nan 8.240 nan 0.000 0.503 233 K N 0.238 120.556 120.400 -0.136 0.000 2.442 233 K HA -0.089 4.221 4.320 -0.017 0.000 0.199 233 K C 0.788 177.129 176.600 -0.431 0.000 1.044 233 K CA 1.745 57.856 56.287 -0.293 0.000 0.941 233 K CB -0.274 32.004 32.500 -0.369 0.000 0.759 233 K HN 0.648 nan 8.250 nan 0.000 0.472 234 H N -0.599 118.473 119.070 0.003 0.000 3.360 234 H HA 0.243 4.789 4.556 -0.016 0.000 0.262 234 H C -0.712 174.629 175.328 0.020 0.000 1.149 234 H CA -0.518 55.541 56.048 0.018 0.000 1.181 234 H CB 1.364 31.143 29.762 0.030 0.000 1.564 234 H HN -0.102 nan 8.280 nan 0.000 0.565 235 V N 1.405 121.380 119.914 0.101 0.000 2.604 235 V HA 0.506 4.616 4.120 -0.017 0.000 0.305 235 V C -0.281 175.844 176.094 0.050 0.000 1.043 235 V CA -0.963 61.386 62.300 0.082 0.000 0.888 235 V CB 2.393 34.266 31.823 0.083 0.000 0.995 235 V HN 0.201 nan 8.190 nan 0.000 0.429 236 R N 3.096 123.634 120.500 0.062 0.000 2.686 236 R HA 0.681 5.011 4.340 -0.017 0.000 0.283 236 R C -1.306 175.067 176.300 0.121 0.000 0.978 236 R CA -0.859 55.279 56.100 0.064 0.000 0.897 236 R CB 2.308 32.625 30.300 0.028 0.000 1.192 236 R HN 0.561 nan 8.270 nan 0.000 0.457 237 L N 2.362 123.675 121.223 0.149 0.000 2.417 237 L HA 0.306 4.636 4.340 -0.017 0.000 0.268 237 L C -0.728 176.289 176.870 0.245 0.000 1.158 237 L CA -0.108 54.836 54.840 0.174 0.000 0.819 237 L CB 0.242 42.392 42.059 0.153 0.000 1.112 237 L HN 0.533 nan 8.230 nan 0.000 0.458 238 Y N 1.324 121.656 120.300 0.053 0.000 2.441 238 Y HA 0.431 4.971 4.550 -0.017 0.000 0.334 238 Y C -0.846 175.057 175.900 0.006 0.000 1.061 238 Y CA -0.900 57.212 58.100 0.020 0.000 1.032 238 Y CB 2.039 40.497 38.460 -0.003 0.000 1.266 238 Y HN 0.488 nan 8.280 nan 0.000 0.441 239 T N 6.348 120.648 114.554 -0.424 0.000 2.861 239 T HA 0.460 4.800 4.350 -0.017 0.000 0.287 239 T C -1.461 172.805 174.700 -0.723 0.000 1.003 239 T CA -0.696 61.133 62.100 -0.452 0.000 0.977 239 T CB 1.686 70.448 68.868 -0.175 0.000 0.996 239 T HN 0.641 nan 8.240 nan 0.000 0.448 240 Q N 2.015 121.469 119.800 -0.577 0.000 2.359 240 Q HA 0.702 5.032 4.340 -0.017 0.000 0.274 240 Q C -2.025 173.886 176.000 -0.148 0.000 1.074 240 Q CA -0.731 54.819 55.803 -0.420 0.000 0.810 240 Q CB 1.986 30.423 28.738 -0.502 0.000 1.342 240 Q HN 0.481 nan 8.270 nan 0.000 0.427 241 V N 3.644 123.525 119.914 -0.055 0.000 2.483 241 V HA 0.389 4.499 4.120 -0.017 0.000 0.297 241 V C -1.384 174.750 176.094 0.065 0.000 1.027 241 V CA -0.755 61.551 62.300 0.011 0.000 0.855 241 V CB 1.413 33.229 31.823 -0.012 0.000 0.995 241 V HN 0.750 nan 8.190 nan 0.000 0.424 242 Y N 2.938 123.252 120.300 0.024 0.000 2.377 242 Y HA 0.741 5.281 4.550 -0.017 0.000 0.339 242 Y C 0.111 176.030 175.900 0.032 0.000 1.011 242 Y CA -0.129 58.002 58.100 0.052 0.000 1.093 242 Y CB 2.104 40.620 38.460 0.093 0.000 1.201 242 Y HN 0.622 nan 8.280 nan 0.000 0.455 243 S N 3.661 119.162 115.700 -0.333 0.000 2.572 243 S HA 0.802 5.262 4.470 -0.017 0.000 0.274 243 S C -0.434 174.070 174.600 -0.159 0.000 1.150 243 S CA 0.320 58.452 58.200 -0.113 0.000 0.944 243 S CB 0.840 63.992 63.200 -0.080 0.000 1.071 243 S HN 1.555 nan 8.310 nan 0.000 0.479 244 G N 3.017 111.815 108.800 -0.002 0.000 2.306 244 G HA2 0.003 3.953 3.960 -0.017 0.000 0.262 244 G HA3 0.003 3.953 3.960 -0.017 0.000 0.262 244 G C -1.900 173.031 174.900 0.050 0.000 1.263 244 G CA -0.754 44.370 45.100 0.040 0.000 1.088 244 G HN 0.665 nan 8.290 nan 0.000 0.489 245 Y N 0.609 121.007 120.300 0.164 0.000 2.403 245 Y HA 0.483 5.022 4.550 -0.017 0.000 0.323 245 Y C 1.396 177.406 175.900 0.183 0.000 1.226 245 Y CA 0.934 59.096 58.100 0.104 0.000 1.235 245 Y CB 1.654 40.153 38.460 0.066 0.000 1.248 245 Y HN 2.112 nan 8.280 nan 0.000 0.489 246 G N 1.256 110.183 108.800 0.213 0.000 2.225 246 G HA2 -0.296 3.654 3.960 -0.017 0.000 0.264 246 G HA3 -0.296 3.654 3.960 -0.017 0.000 0.264 246 G C 0.897 175.836 174.900 0.065 0.000 1.060 246 G CA 0.466 45.654 45.100 0.146 0.000 0.833 246 G HN 0.764 nan 8.290 nan 0.000 0.498 247 E N -0.239 119.868 120.200 -0.154 0.000 2.106 247 E HA 0.026 4.366 4.350 -0.017 0.000 0.192 247 E C 1.460 177.875 176.600 -0.309 0.000 0.984 247 E CA 1.425 57.491 56.400 -0.557 0.000 0.806 247 E CB 0.012 29.235 29.700 -0.795 0.000 0.750 247 E HN 0.907 nan 8.360 nan 0.000 0.458 248 S N -1.914 113.560 115.700 -0.377 0.000 2.627 248 S HA 0.293 4.753 4.470 -0.017 0.000 0.283 248 S C 0.862 175.336 174.600 -0.210 0.000 1.127 248 S CA -0.870 57.090 58.200 -0.401 0.000 0.863 248 S CB 0.970 63.531 63.200 -1.065 0.000 1.121 248 S HN 0.126 nan 8.310 nan 0.000 0.479 249 L N 0.440 121.585 121.223 -0.130 0.000 2.083 249 L HA -0.030 4.300 4.340 -0.017 0.000 0.209 249 L C 2.276 179.122 176.870 -0.040 0.000 1.083 249 L CA 1.165 55.948 54.840 -0.095 0.000 0.752 249 L CB -0.516 41.493 42.059 -0.083 0.000 0.899 249 L HN 0.736 nan 8.230 nan 0.000 0.433 250 I N -0.313 120.193 120.570 -0.106 0.000 2.830 250 I HA -0.184 3.976 4.170 -0.017 0.000 0.263 250 I C 0.718 176.729 176.117 -0.177 0.000 1.230 250 I CA 1.413 62.647 61.300 -0.111 0.000 1.480 250 I CB -0.177 37.734 38.000 -0.149 0.000 1.095 250 I HN 0.152 nan 8.210 nan 0.000 0.455 251 D N -1.553 118.722 120.400 -0.209 0.000 2.593 251 D HA 0.037 4.667 4.640 -0.017 0.000 0.241 251 D C 1.343 177.555 176.300 -0.147 0.000 1.257 251 D CA -0.051 53.822 54.000 -0.211 0.000 0.828 251 D CB -0.120 40.532 40.800 -0.245 0.000 1.049 251 D HN 0.443 nan 8.370 nan 0.000 0.490 252 Y N 1.305 121.456 120.300 -0.247 0.000 2.274 252 Y HA -0.108 4.432 4.550 -0.017 0.000 0.290 252 Y C 1.048 176.688 175.900 -0.433 0.000 1.145 252 Y CA 1.306 59.247 58.100 -0.266 0.000 1.203 252 Y CB -0.885 37.383 38.460 -0.320 0.000 0.984 252 Y HN -0.024 nan 8.280 nan 0.000 0.533 253 N N -1.348 116.491 118.700 -1.435 0.000 2.273 253 N HA 0.125 4.854 4.740 -0.017 0.000 0.231 253 N C -0.851 174.278 175.510 -0.635 0.000 1.134 253 N CA -0.506 51.473 53.050 -1.786 0.000 0.856 253 N CB -0.049 37.206 38.487 -2.052 0.000 1.068 253 N HN 0.250 nan 8.380 nan 0.000 0.510 254 F N 1.349 121.007 119.950 -0.487 0.000 2.520 254 F HA 0.461 4.978 4.527 -0.017 0.000 0.322 254 F C -1.055 174.404 175.800 -0.567 0.000 1.103 254 F CA -1.261 56.490 58.000 -0.414 0.000 0.926 254 F CB 1.634 40.416 39.000 -0.364 0.000 1.154 254 F HN -0.078 nan 8.300 nan 0.000 0.453 255 N N 4.979 122.862 118.700 -1.361 0.000 2.419 255 N HA 0.416 5.146 4.740 -0.017 0.000 0.277 255 N C -1.584 173.405 175.510 -0.868 0.000 1.006 255 N CA -0.240 52.073 53.050 -1.229 0.000 0.923 255 N CB 1.059 38.755 38.487 -1.319 0.000 1.140 255 N HN 0.743 nan 8.380 nan 0.000 0.488 256 Q N 0.642 120.212 119.800 -0.384 0.000 2.534 256 Q HA 0.513 4.843 4.340 -0.017 0.000 0.290 256 Q C -1.508 174.483 176.000 -0.014 0.000 0.991 256 Q CA -0.965 54.751 55.803 -0.146 0.000 0.783 256 Q CB 1.129 29.906 28.738 0.064 0.000 1.470 256 Q HN 0.366 nan 8.270 nan 0.000 0.406 257 T N 1.196 115.759 114.554 0.015 0.000 2.812 257 T HA 0.571 4.911 4.350 -0.017 0.000 0.282 257 T C -1.122 173.625 174.700 0.078 0.000 0.990 257 T CA -0.600 61.533 62.100 0.055 0.000 0.960 257 T CB 1.258 70.132 68.868 0.011 0.000 0.948 257 T HN 0.506 nan 8.240 nan 0.000 0.438 258 R N 2.265 122.843 120.500 0.130 0.000 2.621 258 R HA 0.781 5.111 4.340 -0.017 0.000 0.292 258 R C -1.519 174.836 176.300 0.092 0.000 0.969 258 R CA -0.645 55.522 56.100 0.112 0.000 0.887 258 R CB 1.624 32.013 30.300 0.149 0.000 1.180 258 R HN 0.468 nan 8.270 nan 0.000 0.450 259 V N 3.443 123.387 119.914 0.050 0.000 2.680 259 V HA 0.938 5.048 4.120 -0.017 0.000 0.309 259 V C -0.770 175.329 176.094 0.009 0.000 1.052 259 V CA -0.152 62.160 62.300 0.020 0.000 0.908 259 V CB 1.782 33.611 31.823 0.010 0.000 1.001 259 V HN 0.933 nan 8.190 nan 0.000 0.431 260 G N 4.136 112.919 108.800 -0.028 0.000 2.718 260 G HA2 0.668 4.618 3.960 -0.017 0.000 0.295 260 G HA3 0.668 4.618 3.960 -0.017 0.000 0.295 260 G C -2.011 172.847 174.900 -0.070 0.000 1.421 260 G CA -0.501 44.585 45.100 -0.024 0.000 0.902 260 G HN 0.925 nan 8.290 nan 0.000 0.501 261 V N 0.088 120.007 119.914 0.007 0.000 2.841 261 V HA 1.004 5.113 4.120 -0.017 0.000 0.310 261 V C 0.647 176.791 176.094 0.084 0.000 1.090 261 V CA 0.588 62.890 62.300 0.002 0.000 0.930 261 V CB 1.488 33.325 31.823 0.024 0.000 1.014 261 V HN 1.669 nan 8.190 nan 0.000 0.425 262 G N 2.367 111.229 108.800 0.104 0.000 2.539 262 G HA2 0.565 4.515 3.960 -0.017 0.000 0.138 262 G HA3 0.565 4.515 3.960 -0.017 0.000 0.138 262 G C -1.067 173.954 174.900 0.202 0.000 1.148 262 G CA 0.349 45.549 45.100 0.168 0.000 1.057 262 G HN 1.384 nan 8.290 nan 0.000 0.511 263 V N -1.881 118.174 119.914 0.235 0.000 3.046 263 V HA 0.938 5.048 4.120 -0.017 0.000 0.316 263 V C -0.240 175.998 176.094 0.240 0.000 1.104 263 V CA -0.811 61.616 62.300 0.212 0.000 1.006 263 V CB 1.902 33.813 31.823 0.146 0.000 1.058 263 V HN 1.241 nan 8.190 nan 0.000 0.440 264 M N 1.579 121.273 119.600 0.157 0.000 2.470 264 M HA 0.546 5.016 4.480 -0.017 0.000 0.285 264 M C -1.185 175.157 176.300 0.069 0.000 1.213 264 M CA -0.667 54.686 55.300 0.088 0.000 0.901 264 M CB 2.392 34.934 32.600 -0.096 0.000 1.718 264 M HN 0.743 nan 8.290 nan 0.000 0.469 265 L N 1.503 122.768 121.223 0.069 0.000 2.187 265 L HA 0.214 4.544 4.340 -0.017 0.000 0.197 265 L C 0.726 177.637 176.870 0.067 0.000 1.090 265 L CA 0.208 55.096 54.840 0.081 0.000 0.781 265 L CB -0.257 41.855 42.059 0.087 0.000 0.956 265 L HN 0.756 nan 8.230 nan 0.000 0.463 266 N N -0.497 118.236 118.700 0.055 0.000 2.314 266 N HA 0.188 4.918 4.740 -0.017 0.000 0.294 266 N C -1.355 174.157 175.510 0.003 0.000 1.029 266 N CA -0.453 52.624 53.050 0.046 0.000 0.845 266 N CB 2.575 41.110 38.487 0.081 0.000 1.321 266 N HN -0.065 nan 8.380 nan 0.000 0.481 267 D N 0.727 121.120 120.400 -0.012 0.000 2.511 267 D HA 0.217 4.847 4.640 -0.017 0.000 0.276 267 D C 1.605 177.935 176.300 0.049 0.000 1.220 267 D CA -0.530 53.454 54.000 -0.027 0.000 1.077 267 D CB 1.181 41.954 40.800 -0.045 0.000 1.126 267 D HN 0.405 nan 8.370 nan 0.000 0.583 268 L N -0.400 120.868 121.223 0.075 0.000 2.083 268 L HA 0.098 4.427 4.340 -0.017 0.000 0.209 268 L C 0.691 177.687 176.870 0.210 0.000 1.083 268 L CA 1.230 56.118 54.840 0.080 0.000 0.752 268 L CB -1.318 40.740 42.059 -0.001 0.000 0.899 268 L HN 0.325 nan 8.230 nan 0.000 0.433 269 F N 0.000 119.941 119.950 -0.016 0.000 2.286 269 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 269 F CA 0.000 58.022 58.000 0.037 0.000 1.383 269 F CB 0.000 39.048 39.000 0.080 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574