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 1y83_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 H N 3.271 122.320 119.070 -0.036 0.000 2.588 2 H HA 0.440 4.994 4.556 -0.003 0.000 0.223 2 H C -1.342 173.960 175.328 -0.043 0.000 1.804 2 H CA -0.365 55.663 56.048 -0.034 0.000 1.269 2 H CB 0.454 30.201 29.762 -0.025 0.000 1.670 2 H HN 0.506 nan 8.280 nan 0.000 0.539 3 L N 3.800 124.880 121.223 -0.239 0.000 2.261 3 L HA 0.078 4.416 4.340 -0.003 0.000 0.289 3 L C 0.955 177.630 176.870 -0.325 0.000 1.059 3 L CA -0.216 54.466 54.840 -0.263 0.000 0.816 3 L CB 1.312 43.264 42.059 -0.177 0.000 1.191 3 L HN 0.496 nan 8.230 nan 0.000 0.431 4 T N 1.412 115.741 114.554 -0.374 0.000 2.860 4 T HA 0.227 4.575 4.350 -0.003 0.000 0.299 4 T C -1.705 172.895 174.700 -0.168 0.000 1.045 4 T CA -1.407 60.528 62.100 -0.276 0.000 1.071 4 T CB 0.927 69.659 68.868 -0.226 0.000 0.985 4 T HN 0.357 nan 8.240 nan 0.000 0.537 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 1.602 178.851 177.300 -0.085 0.000 1.154 5 P CA 1.272 64.317 63.100 -0.091 0.000 0.865 5 P CB 0.005 31.665 31.700 -0.067 0.000 0.789 6 E N 0.163 120.316 120.200 -0.079 0.000 2.268 6 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 6 E C 1.676 178.228 176.600 -0.080 0.000 0.995 6 E CA 1.078 57.439 56.400 -0.066 0.000 0.836 6 E CB -0.865 28.804 29.700 -0.052 0.000 0.763 6 E HN 0.418 nan 8.360 nan 0.000 0.491 7 E N 1.068 121.204 120.200 -0.107 0.000 2.112 7 E HA -0.081 4.267 4.350 -0.003 0.000 0.190 7 E C 2.039 178.554 176.600 -0.142 0.000 0.979 7 E CA 0.731 57.057 56.400 -0.123 0.000 0.814 7 E CB 0.044 29.656 29.700 -0.146 0.000 0.762 7 E HN 0.138 nan 8.360 nan 0.000 0.460 8 K N 0.830 121.147 120.400 -0.138 0.000 2.097 8 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 8 K C 2.294 178.828 176.600 -0.109 0.000 1.050 8 K CA 1.425 57.627 56.287 -0.141 0.000 0.938 8 K CB -0.023 32.400 32.500 -0.129 0.000 0.718 8 K HN 0.037 nan 8.250 nan 0.000 0.442 9 S N -0.000 115.652 115.700 -0.081 0.000 2.387 9 S HA -0.057 4.411 4.470 -0.003 0.000 0.226 9 S C 2.137 176.718 174.600 -0.033 0.000 1.026 9 S CA 0.874 59.044 58.200 -0.049 0.000 0.972 9 S CB -0.237 62.940 63.200 -0.039 0.000 0.814 9 S HN 0.361 nan 8.310 nan 0.000 0.477 10 A N 1.211 124.004 122.820 -0.045 0.000 1.902 10 A HA 0.085 4.403 4.320 -0.003 0.000 0.217 10 A C 2.413 180.001 177.584 0.007 0.000 1.181 10 A CA 1.665 53.690 52.037 -0.021 0.000 0.623 10 A CB -1.091 17.885 19.000 -0.040 0.000 0.818 10 A HN 0.482 nan 8.150 nan 0.000 0.443 11 V N -0.628 119.225 119.914 -0.102 0.000 2.307 11 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 11 V C 2.761 178.889 176.094 0.056 0.000 1.045 11 V CA 2.475 64.637 62.300 -0.230 0.000 1.024 11 V CB -1.116 30.406 31.823 -0.502 0.000 0.651 11 V HN 0.585 nan 8.190 nan 0.000 0.449 12 T N 0.233 114.796 114.554 0.015 0.000 2.708 12 T HA -0.150 4.199 4.350 -0.003 0.000 0.266 12 T C 2.055 176.837 174.700 0.137 0.000 1.037 12 T CA 1.621 63.771 62.100 0.084 0.000 1.146 12 T CB -0.428 68.442 68.868 0.003 0.000 0.865 12 T HN 0.558 nan 8.240 nan 0.000 0.435 13 A N 1.098 123.970 122.820 0.087 0.000 1.865 13 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 13 A C 2.265 179.901 177.584 0.087 0.000 1.191 13 A CA 1.568 53.649 52.037 0.073 0.000 0.623 13 A CB -0.946 18.079 19.000 0.041 0.000 0.826 13 A HN 0.428 nan 8.150 nan 0.000 0.444 14 L N -1.509 119.779 121.223 0.108 0.000 2.056 14 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 14 L C 2.337 179.256 176.870 0.082 0.000 1.078 14 L CA 1.605 56.440 54.840 -0.008 0.000 0.749 14 L CB -0.406 41.659 42.059 0.011 0.000 0.901 14 L HN 0.686 nan 8.230 nan 0.000 0.433 15 W N 0.327 121.696 121.300 0.115 0.000 2.387 15 W HA -0.159 4.499 4.660 -0.003 0.000 0.272 15 W C 1.892 178.479 176.519 0.114 0.000 1.224 15 W CA 1.176 58.616 57.345 0.159 0.000 1.210 15 W CB -0.279 29.303 29.460 0.204 0.000 1.125 15 W HN 0.400 nan 8.180 nan 0.000 0.572 16 G N 0.639 109.538 108.800 0.166 0.000 2.432 16 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 16 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 16 G C 1.480 176.398 174.900 0.031 0.000 1.135 16 G CA 0.725 45.877 45.100 0.087 0.000 0.767 16 G HN 0.266 nan 8.290 nan 0.000 0.550 17 K N -0.121 120.309 120.400 0.049 0.000 2.426 17 K HA 0.208 4.526 4.320 -0.003 0.000 0.193 17 K C 0.195 176.878 176.600 0.138 0.000 1.028 17 K CA -0.269 56.103 56.287 0.142 0.000 1.047 17 K CB 0.736 33.439 32.500 0.339 0.000 0.821 17 K HN 0.142 nan 8.250 nan 0.000 0.513 18 V N 2.847 122.724 119.914 -0.062 0.000 2.583 18 V HA 0.009 4.127 4.120 -0.003 0.000 0.287 18 V C 0.181 176.131 176.094 -0.240 0.000 1.051 18 V CA -0.743 61.415 62.300 -0.237 0.000 1.010 18 V CB 1.005 32.338 31.823 -0.817 0.000 0.988 18 V HN 0.223 nan 8.190 nan 0.000 0.478 19 N N 4.033 122.631 118.700 -0.170 0.000 2.678 19 N HA 0.083 4.821 4.740 -0.003 0.000 0.231 19 N C 0.775 176.210 175.510 -0.125 0.000 1.038 19 N CA 0.025 53.008 53.050 -0.111 0.000 0.932 19 N CB 1.280 39.729 38.487 -0.064 0.000 1.176 19 N HN 0.534 nan 8.380 nan 0.000 0.511 20 V N 2.217 122.060 119.914 -0.119 0.000 2.380 20 V HA -0.219 3.899 4.120 -0.003 0.000 0.251 20 V C 1.315 177.401 176.094 -0.013 0.000 1.063 20 V CA 1.976 64.245 62.300 -0.052 0.000 1.055 20 V CB -0.278 31.592 31.823 0.080 0.000 0.657 20 V HN 0.455 nan 8.190 nan 0.000 0.455 21 D N 0.091 120.485 120.400 -0.011 0.000 2.087 21 D HA -0.237 4.401 4.640 -0.003 0.000 0.192 21 D C 2.073 178.365 176.300 -0.015 0.000 0.993 21 D CA 2.218 56.216 54.000 -0.004 0.000 0.828 21 D CB -0.229 40.568 40.800 -0.005 0.000 0.968 21 D HN 0.785 nan 8.370 nan 0.000 0.448 22 E N 0.374 120.560 120.200 -0.023 0.000 2.023 22 E HA -0.149 4.200 4.350 -0.003 0.000 0.196 22 E C 2.256 178.840 176.600 -0.027 0.000 1.003 22 E CA 0.962 57.355 56.400 -0.012 0.000 0.809 22 E CB 0.054 29.755 29.700 0.001 0.000 0.755 22 E HN -0.045 nan 8.360 nan 0.000 0.449 23 V N 0.646 120.508 119.914 -0.087 0.000 2.392 23 V HA -0.230 3.888 4.120 -0.003 0.000 0.249 23 V C 2.312 178.346 176.094 -0.101 0.000 1.059 23 V CA 1.915 64.114 62.300 -0.169 0.000 1.051 23 V CB -1.005 30.654 31.823 -0.273 0.000 0.658 23 V HN 0.551 nan 8.190 nan 0.000 0.455 24 G N 0.103 108.871 108.800 -0.053 0.000 2.491 24 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.218 24 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.218 24 G C 1.632 176.516 174.900 -0.027 0.000 1.180 24 G CA 1.050 46.134 45.100 -0.026 0.000 0.774 24 G HN 0.588 nan 8.290 nan 0.000 0.562 25 G N 0.023 108.810 108.800 -0.021 0.000 2.418 25 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.217 25 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.217 25 G C 1.652 176.540 174.900 -0.021 0.000 1.158 25 G CA 1.040 46.130 45.100 -0.016 0.000 0.771 25 G HN 0.414 nan 8.290 nan 0.000 0.545 26 E N 0.560 120.746 120.200 -0.023 0.000 2.047 26 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 26 E C 2.982 179.556 176.600 -0.044 0.000 0.987 26 E CA 0.992 57.380 56.400 -0.020 0.000 0.799 26 E CB -0.218 29.486 29.700 0.006 0.000 0.752 26 E HN 0.344 nan 8.360 nan 0.000 0.449 27 A N 1.142 123.925 122.820 -0.062 0.000 1.873 27 A HA -0.163 4.156 4.320 -0.003 0.000 0.215 27 A C 2.214 179.778 177.584 -0.034 0.000 1.186 27 A CA 1.117 53.117 52.037 -0.062 0.000 0.616 27 A CB -0.649 18.298 19.000 -0.088 0.000 0.823 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N -0.002 121.205 121.223 -0.027 0.000 2.017 28 L HA -0.005 4.333 4.340 -0.003 0.000 0.208 28 L C 2.469 179.316 176.870 -0.039 0.000 1.073 28 L CA 2.209 57.037 54.840 -0.019 0.000 0.745 28 L CB -0.942 41.114 42.059 -0.006 0.000 0.894 28 L HN 0.331 nan 8.230 nan 0.000 0.432 29 G N -0.910 107.868 108.800 -0.038 0.000 2.459 29 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.217 29 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.217 29 G C 1.763 176.633 174.900 -0.051 0.000 1.183 29 G CA 0.857 45.932 45.100 -0.041 0.000 0.776 29 G HN 0.358 nan 8.290 nan 0.000 0.552 30 R N -0.556 119.911 120.500 -0.055 0.000 2.127 30 R HA -0.015 4.324 4.340 -0.003 0.000 0.238 30 R C 2.511 178.764 176.300 -0.078 0.000 1.134 30 R CA 1.088 57.142 56.100 -0.076 0.000 0.975 30 R CB -0.442 29.810 30.300 -0.079 0.000 0.865 30 R HN 0.392 nan 8.270 nan 0.000 0.447 31 L N 1.020 122.229 121.223 -0.023 0.000 2.012 31 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 31 L C 1.875 178.733 176.870 -0.019 0.000 1.073 31 L CA 1.735 56.599 54.840 0.041 0.000 0.748 31 L CB -0.298 41.804 42.059 0.072 0.000 0.891 31 L HN 0.141 nan 8.230 nan 0.000 0.431 32 L N -1.615 119.588 121.223 -0.033 0.000 2.191 32 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 32 L C 2.286 179.109 176.870 -0.079 0.000 1.103 32 L CA 0.766 55.586 54.840 -0.034 0.000 0.769 32 L CB -0.623 41.421 42.059 -0.025 0.000 0.908 32 L HN 0.198 nan 8.230 nan 0.000 0.438 33 V N -1.129 118.720 119.914 -0.108 0.000 2.426 33 V HA -0.116 4.002 4.120 -0.003 0.000 0.242 33 V C 2.317 178.277 176.094 -0.223 0.000 1.036 33 V CA 0.878 63.101 62.300 -0.128 0.000 1.044 33 V CB 0.362 32.123 31.823 -0.103 0.000 0.688 33 V HN 0.131 nan 8.190 nan 0.000 0.462 34 V N -1.178 118.522 119.914 -0.357 0.000 2.453 34 V HA -0.127 3.992 4.120 -0.003 0.000 0.247 34 V C 0.839 176.372 176.094 -0.936 0.000 1.048 34 V CA 1.386 63.292 62.300 -0.657 0.000 1.049 34 V CB -0.618 30.719 31.823 -0.810 0.000 0.672 34 V HN 0.626 nan 8.190 nan 0.000 0.457 35 Y N 0.239 120.288 120.300 -0.419 0.000 2.747 35 Y HA 0.400 4.947 4.550 -0.004 0.000 0.362 35 Y C -1.682 173.744 175.900 -0.791 0.000 1.026 35 Y CA -3.135 54.359 58.100 -1.009 0.000 1.135 35 Y CB 0.135 37.863 38.460 -1.219 0.000 1.175 35 Y HN 0.152 nan 8.280 nan 0.000 0.643 36 P HA -0.206 nan 4.420 nan 0.000 0.220 36 P C 1.136 178.459 177.300 0.038 0.000 1.144 36 P CA 1.582 64.643 63.100 -0.064 0.000 0.800 36 P CB -0.070 31.650 31.700 0.033 0.000 0.772 37 W N 0.983 122.337 121.300 0.089 0.000 2.425 37 W HA -0.089 4.568 4.660 -0.004 0.000 0.277 37 W C 1.702 178.240 176.519 0.032 0.000 1.231 37 W CA 1.549 58.917 57.345 0.038 0.000 1.248 37 W CB -2.472 27.006 29.460 0.029 0.000 1.117 37 W HN -0.045 nan 8.180 nan 0.000 0.568 38 T N -1.375 113.123 114.554 -0.093 0.000 3.051 38 T HA -0.163 4.185 4.350 -0.003 0.000 0.269 38 T C 1.488 176.327 174.700 0.232 0.000 1.127 38 T CA 1.458 63.623 62.100 0.109 0.000 1.107 38 T CB -0.536 68.370 68.868 0.063 0.000 0.898 38 T HN 0.485 nan 8.240 nan 0.000 0.517 39 Q N 0.960 120.840 119.800 0.134 0.000 2.437 39 Q HA -0.037 4.302 4.340 -0.003 0.000 0.210 39 Q C 2.517 178.519 176.000 0.004 0.000 0.972 39 Q CA 0.820 56.730 55.803 0.178 0.000 0.903 39 Q CB -0.263 28.536 28.738 0.102 0.000 0.967 39 Q HN 0.760 nan 8.270 nan 0.000 0.486 40 R N -0.040 120.346 120.500 -0.191 0.000 2.211 40 R HA -0.154 4.184 4.340 -0.003 0.000 0.240 40 R C 1.015 176.924 176.300 -0.652 0.000 1.144 40 R CA 1.461 57.299 56.100 -0.436 0.000 0.992 40 R CB -0.471 29.478 30.300 -0.584 0.000 0.869 40 R HN 0.230 nan 8.270 nan 0.000 0.462 41 F N -0.141 119.518 119.950 -0.486 0.000 2.743 41 F HA 0.223 4.749 4.527 -0.001 0.000 0.297 41 F C 0.516 175.649 175.800 -1.112 0.000 1.131 41 F CA 0.076 57.550 58.000 -0.876 0.000 1.426 41 F CB 0.326 38.582 39.000 -1.241 0.000 1.116 41 F HN -0.122 nan 8.300 nan 0.000 0.583 42 F N 0.366 120.179 119.950 -0.227 0.000 2.928 42 F HA 0.191 4.716 4.527 -0.004 0.000 0.337 42 F C 1.422 177.070 175.800 -0.254 0.000 1.259 42 F CA -0.603 57.074 58.000 -0.538 0.000 1.267 42 F CB -0.434 38.068 39.000 -0.830 0.000 0.986 42 F HN 0.042 nan 8.300 nan 0.000 0.507 43 E N -0.572 119.598 120.200 -0.051 0.000 2.478 43 E HA -0.117 4.231 4.350 -0.003 0.000 0.198 43 E C 1.431 178.085 176.600 0.090 0.000 1.046 43 E CA 1.132 57.546 56.400 0.023 0.000 0.870 43 E CB -0.120 29.573 29.700 -0.012 0.000 0.818 43 E HN 0.421 nan 8.360 nan 0.000 0.527 44 S N -0.464 115.319 115.700 0.139 0.000 2.556 44 S HA 0.147 4.615 4.470 -0.003 0.000 0.216 44 S C 1.229 176.061 174.600 0.388 0.000 0.970 44 S CA -0.577 57.754 58.200 0.218 0.000 0.912 44 S CB -0.625 62.693 63.200 0.197 0.000 0.790 44 S HN 0.313 nan 8.310 nan 0.000 0.504 45 F N 2.240 122.247 119.950 0.095 0.000 2.789 45 F HA 0.312 4.837 4.527 -0.003 0.000 0.300 45 F C 1.960 177.789 175.800 0.048 0.000 1.132 45 F CA 0.064 58.110 58.000 0.076 0.000 1.404 45 F CB 0.139 39.194 39.000 0.091 0.000 1.114 45 F HN 0.570 nan 8.300 nan 0.000 0.584 46 G N 0.802 109.736 108.800 0.224 0.000 2.503 46 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.235 46 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.235 46 G C -0.876 174.090 174.900 0.110 0.000 1.179 46 G CA -0.267 44.909 45.100 0.126 0.000 0.944 46 G HN 0.192 nan 8.290 nan 0.000 0.580 47 D N 1.251 121.697 120.400 0.076 0.000 2.346 47 D HA 0.450 5.088 4.640 -0.003 0.000 0.260 47 D C 1.202 177.539 176.300 0.061 0.000 1.252 47 D CA 0.252 54.286 54.000 0.057 0.000 0.895 47 D CB 0.013 40.835 40.800 0.037 0.000 1.097 47 D HN 0.475 nan 8.370 nan 0.000 0.489 48 L N 2.967 124.226 121.223 0.060 0.000 3.229 48 L HA 0.083 4.422 4.340 -0.003 0.000 0.286 48 L C 1.870 178.760 176.870 0.034 0.000 1.239 48 L CA -0.150 54.722 54.840 0.054 0.000 1.035 48 L CB 0.187 42.292 42.059 0.077 0.000 1.408 48 L HN 0.369 nan 8.230 nan 0.000 0.593 49 S N -1.046 114.670 115.700 0.028 0.000 2.442 49 S HA -0.058 4.410 4.470 -0.003 0.000 0.236 49 S C 1.035 175.641 174.600 0.010 0.000 1.007 49 S CA 1.017 59.229 58.200 0.019 0.000 0.965 49 S CB -0.452 62.758 63.200 0.018 0.000 0.773 49 S HN 0.523 nan 8.310 nan 0.000 0.504 50 T N -3.668 110.889 114.554 0.006 0.000 2.812 50 T HA 0.592 4.940 4.350 -0.003 0.000 0.294 50 T C -2.796 171.898 174.700 -0.010 0.000 1.159 50 T CA -1.668 60.430 62.100 -0.003 0.000 1.008 50 T CB 1.319 70.185 68.868 -0.003 0.000 1.289 50 T HN -0.195 nan 8.240 nan 0.000 0.514 51 P HA -0.033 nan 4.420 nan 0.000 0.215 51 P C 1.009 178.296 177.300 -0.022 0.000 1.153 51 P CA 1.102 64.186 63.100 -0.028 0.000 0.853 51 P CB 0.001 31.679 31.700 -0.037 0.000 0.788 52 D N -0.502 119.887 120.400 -0.017 0.000 2.144 52 D HA -0.088 4.551 4.640 -0.003 0.000 0.200 52 D C 1.964 178.259 176.300 -0.008 0.000 0.978 52 D CA 1.382 55.374 54.000 -0.014 0.000 0.833 52 D CB -0.460 40.332 40.800 -0.013 0.000 0.961 52 D HN 0.094 nan 8.370 nan 0.000 0.470 53 A N 0.972 123.790 122.820 -0.003 0.000 1.933 53 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 53 A C 2.534 180.124 177.584 0.010 0.000 1.175 53 A CA 1.044 53.084 52.037 0.005 0.000 0.628 53 A CB -0.547 18.459 19.000 0.012 0.000 0.814 53 A HN 0.120 nan 8.150 nan 0.000 0.444 54 V N -0.182 119.735 119.914 0.005 0.000 2.273 54 V HA -0.208 3.910 4.120 -0.003 0.000 0.242 54 V C 2.626 178.718 176.094 -0.004 0.000 1.035 54 V CA 1.789 64.093 62.300 0.007 0.000 1.013 54 V CB -0.633 31.187 31.823 -0.006 0.000 0.652 54 V HN 0.479 nan 8.190 nan 0.000 0.452 55 M N 0.729 120.321 119.600 -0.015 0.000 2.149 55 M HA -0.097 4.381 4.480 -0.003 0.000 0.261 55 M C 2.052 178.343 176.300 -0.016 0.000 1.064 55 M CA 2.095 57.384 55.300 -0.019 0.000 1.102 55 M CB -1.636 30.949 32.600 -0.025 0.000 1.369 55 M HN 0.464 nan 8.290 nan 0.000 0.408 56 G N -0.368 108.424 108.800 -0.013 0.000 2.986 56 G HA2 -0.064 3.895 3.960 -0.003 0.000 0.213 56 G HA3 -0.064 3.895 3.960 -0.003 0.000 0.213 56 G C 0.611 175.500 174.900 -0.018 0.000 1.156 56 G CA -0.300 44.791 45.100 -0.015 0.000 0.763 56 G HN 0.397 nan 8.290 nan 0.000 0.547 57 N N 1.756 120.448 118.700 -0.013 0.000 2.414 57 N HA 0.034 4.773 4.740 -0.003 0.000 0.268 57 N C -1.027 174.452 175.510 -0.050 0.000 1.286 57 N CA -1.223 51.815 53.050 -0.020 0.000 0.896 57 N CB 1.924 40.416 38.487 0.009 0.000 1.093 57 N HN -0.011 nan 8.380 nan 0.000 0.480 58 P HA -0.149 nan 4.420 nan 0.000 0.218 58 P C 0.701 177.917 177.300 -0.140 0.000 1.148 58 P CA 1.509 64.561 63.100 -0.079 0.000 0.822 58 P CB 0.369 32.031 31.700 -0.064 0.000 0.784 59 K N -0.440 119.821 120.400 -0.232 0.000 2.097 59 K HA -0.027 4.291 4.320 -0.003 0.000 0.205 59 K C 2.111 178.411 176.600 -0.500 0.000 1.050 59 K CA 0.969 56.949 56.287 -0.512 0.000 0.938 59 K CB -0.619 31.358 32.500 -0.872 0.000 0.718 59 K HN 0.003 nan 8.250 nan 0.000 0.442 60 V N 2.125 121.911 119.914 -0.214 0.000 2.358 60 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 60 V C 2.079 178.172 176.094 -0.000 0.000 1.047 60 V CA 1.650 63.951 62.300 0.002 0.000 1.035 60 V CB -0.356 31.489 31.823 0.037 0.000 0.658 60 V HN 0.283 nan 8.190 nan 0.000 0.452 61 K N 0.319 120.697 120.400 -0.038 0.000 2.057 61 K HA -0.116 4.203 4.320 -0.003 0.000 0.207 61 K C 2.311 178.903 176.600 -0.013 0.000 1.049 61 K CA 1.519 57.792 56.287 -0.023 0.000 0.931 61 K CB -0.397 32.085 32.500 -0.031 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 0.879 123.680 122.820 -0.031 0.000 1.898 62 A HA -0.197 4.122 4.320 -0.003 0.000 0.216 62 A C 1.944 179.555 177.584 0.045 0.000 1.181 62 A CA 1.601 53.632 52.037 -0.010 0.000 0.620 62 A CB -0.658 18.314 19.000 -0.045 0.000 0.819 62 A HN 0.316 nan 8.150 nan 0.000 0.442 63 H N -0.343 118.715 119.070 -0.022 0.000 2.357 63 H HA 0.012 4.567 4.556 -0.003 0.000 0.301 63 H C 2.232 177.614 175.328 0.091 0.000 1.082 63 H CA 1.670 57.776 56.048 0.096 0.000 1.342 63 H CB -0.563 29.359 29.762 0.266 0.000 1.389 63 H HN 0.352 nan 8.280 nan 0.000 0.511 64 G N 0.688 109.511 108.800 0.038 0.000 2.469 64 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.219 64 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.219 64 G C 1.696 176.579 174.900 -0.027 0.000 1.150 64 G CA 1.045 46.138 45.100 -0.012 0.000 0.763 64 G HN 0.486 nan 8.290 nan 0.000 0.561 65 K N 0.705 121.098 120.400 -0.012 0.000 2.097 65 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 65 K C 2.361 178.970 176.600 0.015 0.000 1.049 65 K CA 1.579 57.871 56.287 0.009 0.000 0.933 65 K CB -0.251 32.256 32.500 0.011 0.000 0.717 65 K HN 0.330 nan 8.250 nan 0.000 0.442 66 K N 0.567 120.949 120.400 -0.029 0.000 1.984 66 K HA -0.104 4.214 4.320 -0.003 0.000 0.209 66 K C 2.046 178.630 176.600 -0.027 0.000 1.046 66 K CA 1.500 57.766 56.287 -0.034 0.000 0.934 66 K CB -0.068 32.381 32.500 -0.084 0.000 0.717 66 K HN 0.013 nan 8.250 nan 0.000 0.438 67 V N 2.013 121.857 119.914 -0.117 0.000 2.255 67 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 67 V C 2.395 178.553 176.094 0.107 0.000 1.051 67 V CA 1.673 63.965 62.300 -0.014 0.000 1.018 67 V CB -0.373 31.415 31.823 -0.059 0.000 0.641 67 V HN 0.423 nan 8.190 nan 0.000 0.445 68 L N 0.042 121.324 121.223 0.099 0.000 2.201 68 L HA -0.079 4.259 4.340 -0.003 0.000 0.212 68 L C 2.444 179.499 176.870 0.308 0.000 1.105 68 L CA 1.624 56.586 54.840 0.203 0.000 0.775 68 L CB -1.075 41.072 42.059 0.148 0.000 0.913 68 L HN 0.515 nan 8.230 nan 0.000 0.440 69 G N -0.510 108.413 108.800 0.204 0.000 2.433 69 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.216 69 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.216 69 G C 1.717 176.748 174.900 0.217 0.000 1.186 69 G CA 0.777 45.994 45.100 0.195 0.000 0.779 69 G HN 0.484 nan 8.290 nan 0.000 0.543 70 A N 0.200 123.148 122.820 0.214 0.000 1.933 70 A HA 0.049 4.367 4.320 -0.003 0.000 0.218 70 A C 2.191 179.983 177.584 0.347 0.000 1.175 70 A CA 1.590 53.772 52.037 0.242 0.000 0.628 70 A CB -0.559 18.601 19.000 0.267 0.000 0.814 70 A HN 0.412 nan 8.150 nan 0.000 0.444 71 F N 0.968 121.043 119.950 0.208 0.000 2.102 71 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 71 F C 2.634 178.486 175.800 0.086 0.000 1.105 71 F CA 1.953 60.057 58.000 0.173 0.000 1.239 71 F CB -0.272 38.775 39.000 0.078 0.000 0.991 71 F HN 0.200 nan 8.300 nan 0.000 0.474 72 S N 0.235 116.146 115.700 0.352 0.000 2.374 72 S HA -0.238 4.230 4.470 -0.003 0.000 0.227 72 S C 1.512 176.136 174.600 0.041 0.000 1.037 72 S CA 1.685 60.029 58.200 0.240 0.000 1.024 72 S CB -0.518 62.956 63.200 0.456 0.000 0.861 72 S HN 0.462 nan 8.310 nan 0.000 0.456 73 D N 0.833 121.277 120.400 0.074 0.000 2.144 73 D HA -0.028 4.610 4.640 -0.003 0.000 0.199 73 D C 2.097 178.388 176.300 -0.015 0.000 0.984 73 D CA 1.151 55.170 54.000 0.032 0.000 0.834 73 D CB -0.837 39.970 40.800 0.012 0.000 0.955 73 D HN 0.456 nan 8.370 nan 0.000 0.465 74 G N 0.650 109.376 108.800 -0.124 0.000 2.422 74 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.218 74 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.218 74 G C 1.515 176.286 174.900 -0.215 0.000 1.146 74 G CA 0.120 45.107 45.100 -0.189 0.000 0.769 74 G HN 0.260 nan 8.290 nan 0.000 0.547 75 L N 0.541 121.560 121.223 -0.340 0.000 2.456 75 L HA 0.036 4.374 4.340 -0.003 0.000 0.224 75 L C 2.786 179.487 176.870 -0.282 0.000 1.148 75 L CA 1.000 55.603 54.840 -0.395 0.000 0.825 75 L CB -0.321 41.386 42.059 -0.587 0.000 0.937 75 L HN 0.370 nan 8.230 nan 0.000 0.450 76 A N -1.727 120.928 122.820 -0.275 0.000 2.348 76 A HA 0.054 4.373 4.320 -0.003 0.000 0.224 76 A C 0.398 177.498 177.584 -0.807 0.000 1.227 76 A CA 0.018 51.787 52.037 -0.446 0.000 0.885 76 A CB -0.351 18.396 19.000 -0.421 0.000 0.933 76 A HN 0.510 nan 8.150 nan 0.000 0.506 77 H N -1.472 117.497 119.070 -0.170 0.000 2.790 77 H HA 0.270 4.824 4.556 -0.003 0.000 0.232 77 H C 0.612 175.844 175.328 -0.160 0.000 1.313 77 H CA -0.517 55.433 56.048 -0.163 0.000 1.011 77 H CB 0.325 29.970 29.762 -0.194 0.000 2.105 77 H HN 0.160 nan 8.280 nan 0.000 0.580 78 L N 0.592 121.745 121.223 -0.117 0.000 2.261 78 L HA -0.149 4.189 4.340 -0.003 0.000 0.216 78 L C 1.444 178.263 176.870 -0.086 0.000 1.114 78 L CA 1.559 56.325 54.840 -0.123 0.000 0.777 78 L CB -0.218 41.744 42.059 -0.163 0.000 0.910 78 L HN 0.439 nan 8.230 nan 0.000 0.440 79 D N -1.216 119.144 120.400 -0.068 0.000 2.194 79 D HA -0.072 4.566 4.640 -0.003 0.000 0.204 79 D C 0.823 177.097 176.300 -0.043 0.000 0.964 79 D CA 0.718 54.686 54.000 -0.052 0.000 0.846 79 D CB 0.121 40.894 40.800 -0.045 0.000 0.962 79 D HN 0.173 nan 8.370 nan 0.000 0.490 80 N N -0.019 118.659 118.700 -0.036 0.000 2.703 80 N HA 0.147 4.885 4.740 -0.003 0.000 0.283 80 N C 0.529 175.989 175.510 -0.084 0.000 1.851 80 N CA -0.048 52.966 53.050 -0.060 0.000 0.826 80 N CB 0.090 38.542 38.487 -0.058 0.000 1.239 80 N HN -0.042 nan 8.380 nan 0.000 0.495 81 L N 0.356 121.544 121.223 -0.058 0.000 2.056 81 L HA -0.063 4.275 4.340 -0.003 0.000 0.207 81 L C 2.087 178.957 176.870 -0.000 0.000 1.078 81 L CA 0.960 55.806 54.840 0.011 0.000 0.749 81 L CB -0.120 41.976 42.059 0.061 0.000 0.901 81 L HN 0.350 nan 8.230 nan 0.000 0.433 82 K N 0.084 120.404 120.400 -0.133 0.000 2.032 82 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 82 K C 2.113 178.544 176.600 -0.281 0.000 1.048 82 K CA 1.533 57.598 56.287 -0.371 0.000 0.927 82 K CB -0.552 31.644 32.500 -0.507 0.000 0.712 82 K HN 0.409 nan 8.250 nan 0.000 0.441 83 G N 0.837 109.529 108.800 -0.180 0.000 2.421 83 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 83 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 83 G C 1.539 176.343 174.900 -0.161 0.000 1.171 83 G CA 1.286 46.310 45.100 -0.127 0.000 0.775 83 G HN 0.213 nan 8.290 nan 0.000 0.543 84 T N 0.895 115.292 114.554 -0.261 0.000 2.665 84 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 84 T C 1.839 176.228 174.700 -0.518 0.000 1.035 84 T CA 1.182 62.990 62.100 -0.486 0.000 1.151 84 T CB -0.342 68.124 68.868 -0.669 0.000 0.862 84 T HN 0.282 nan 8.240 nan 0.000 0.438 85 F N 0.653 120.545 119.950 -0.096 0.000 2.765 85 F HA 0.409 4.935 4.527 -0.003 0.000 0.302 85 F C 2.173 178.004 175.800 0.052 0.000 1.111 85 F CA -0.303 57.666 58.000 -0.050 0.000 1.359 85 F CB -0.254 38.687 39.000 -0.097 0.000 1.097 85 F HN 0.104 nan 8.300 nan 0.000 0.577 86 A N 0.609 123.567 122.820 0.229 0.000 1.873 86 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 86 A C 2.370 180.048 177.584 0.156 0.000 1.193 86 A CA 2.611 54.832 52.037 0.307 0.000 0.629 86 A CB -1.321 17.835 19.000 0.261 0.000 0.826 86 A HN 0.398 nan 8.150 nan 0.000 0.447 87 T N -2.157 112.456 114.554 0.098 0.000 2.821 87 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 87 T C 1.690 176.458 174.700 0.113 0.000 1.046 87 T CA 1.347 63.493 62.100 0.077 0.000 1.139 87 T CB -0.344 68.550 68.868 0.044 0.000 0.871 87 T HN 0.093 nan 8.240 nan 0.000 0.454 88 L N 1.583 122.902 121.223 0.161 0.000 2.056 88 L HA 0.093 4.431 4.340 -0.003 0.000 0.207 88 L C 2.930 179.955 176.870 0.258 0.000 1.078 88 L CA 1.359 56.344 54.840 0.243 0.000 0.749 88 L CB -1.336 40.893 42.059 0.284 0.000 0.901 88 L HN 0.396 nan 8.230 nan 0.000 0.433 89 S N -0.701 115.099 115.700 0.166 0.000 2.359 89 S HA -0.230 4.238 4.470 -0.003 0.000 0.224 89 S C 1.868 176.539 174.600 0.118 0.000 1.035 89 S CA 1.676 59.939 58.200 0.104 0.000 1.018 89 S CB -0.149 63.101 63.200 0.083 0.000 0.876 89 S HN 0.566 nan 8.310 nan 0.000 0.448 90 E N 0.372 120.623 120.200 0.085 0.000 2.085 90 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 90 E C 2.173 178.825 176.600 0.087 0.000 0.994 90 E CA 1.397 57.843 56.400 0.077 0.000 0.801 90 E CB -0.345 29.384 29.700 0.049 0.000 0.743 90 E HN 0.487 nan 8.360 nan 0.000 0.453 91 L N 0.551 121.828 121.223 0.091 0.000 2.017 91 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 91 L C 2.142 179.001 176.870 -0.018 0.000 1.073 91 L CA 1.869 56.724 54.840 0.026 0.000 0.745 91 L CB -0.239 41.832 42.059 0.021 0.000 0.894 91 L HN 0.088 nan 8.230 nan 0.000 0.432 92 H N -1.958 117.137 119.070 0.042 0.000 2.421 92 H HA -0.197 4.357 4.556 -0.003 0.000 0.298 92 H C 2.295 177.630 175.328 0.011 0.000 1.087 92 H CA 1.745 57.830 56.048 0.061 0.000 1.330 92 H CB -0.499 29.404 29.762 0.235 0.000 1.388 92 H HN 0.560 nan 8.280 nan 0.000 0.526 93 C N 0.339 119.720 119.300 0.135 0.000 2.863 93 C HA -0.101 4.357 4.460 -0.003 0.000 0.288 93 C C 2.348 177.331 174.990 -0.012 0.000 1.289 93 C CA 1.080 60.139 59.018 0.068 0.000 1.720 93 C CB -0.508 27.280 27.740 0.080 0.000 2.153 93 C HN 0.555 nan 8.230 nan 0.000 0.497 94 D N 0.193 120.596 120.400 0.006 0.000 2.144 94 D HA -0.072 4.566 4.640 -0.003 0.000 0.200 94 D C 2.147 178.343 176.300 -0.174 0.000 0.978 94 D CA 1.395 55.398 54.000 0.006 0.000 0.833 94 D CB -0.260 40.601 40.800 0.102 0.000 0.961 94 D HN 0.463 nan 8.370 nan 0.000 0.470 95 K N -0.411 119.848 120.400 -0.235 0.000 2.172 95 K HA 0.249 4.568 4.320 -0.003 0.000 0.203 95 K C 2.089 178.377 176.600 -0.520 0.000 1.040 95 K CA 0.164 56.271 56.287 -0.301 0.000 0.974 95 K CB 0.077 32.490 32.500 -0.146 0.000 0.857 95 K HN 0.001 nan 8.250 nan 0.000 0.464 96 L N 0.146 121.124 121.223 -0.409 0.000 2.341 96 L HA 0.058 4.396 4.340 -0.003 0.000 0.214 96 L C -0.296 176.429 176.870 -0.241 0.000 1.115 96 L CA 0.195 54.848 54.840 -0.311 0.000 0.820 96 L CB -0.539 41.343 42.059 -0.295 0.000 0.944 96 L HN 0.409 nan 8.230 nan 0.000 0.452 97 H N -0.950 118.132 119.070 0.020 0.000 2.756 97 H HA -0.097 4.457 4.556 -0.003 0.000 0.315 97 H C -0.395 174.986 175.328 0.087 0.000 1.210 97 H CA 0.125 56.203 56.048 0.049 0.000 1.150 97 H CB -2.191 27.607 29.762 0.060 0.000 1.463 97 H HN 0.091 nan 8.280 nan 0.000 0.427 98 V N 1.531 121.457 119.914 0.021 0.000 2.364 98 V HA 0.045 4.164 4.120 -0.003 0.000 0.272 98 V C 0.983 176.981 176.094 -0.160 0.000 1.036 98 V CA -0.576 61.596 62.300 -0.213 0.000 0.880 98 V CB 1.691 33.251 31.823 -0.439 0.000 0.991 98 V HN 0.309 nan 8.190 nan 0.000 0.460 99 D N 7.631 128.000 120.400 -0.052 0.000 2.450 99 D HA 0.081 4.719 4.640 -0.003 0.000 0.247 99 D C -1.467 174.638 176.300 -0.326 0.000 1.162 99 D CA -1.643 52.306 54.000 -0.084 0.000 0.879 99 D CB 1.780 42.598 40.800 0.030 0.000 1.163 99 D HN 0.227 nan 8.370 nan 0.000 0.472 100 P HA -0.157 nan 4.420 nan 0.000 0.220 100 P C 0.956 178.095 177.300 -0.268 0.000 1.144 100 P CA 0.856 63.748 63.100 -0.347 0.000 0.800 100 P CB 0.259 31.985 31.700 0.043 0.000 0.772 101 E N 0.388 120.498 120.200 -0.151 0.000 2.171 101 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 101 E C 1.516 178.042 176.600 -0.123 0.000 0.997 101 E CA 1.639 57.994 56.400 -0.076 0.000 0.810 101 E CB -1.142 28.549 29.700 -0.014 0.000 0.738 101 E HN 0.287 nan 8.360 nan 0.000 0.467 102 N N -1.026 117.523 118.700 -0.250 0.000 2.104 102 N HA -0.160 4.578 4.740 -0.003 0.000 0.190 102 N C 1.305 176.709 175.510 -0.176 0.000 1.024 102 N CA 1.540 54.443 53.050 -0.246 0.000 0.853 102 N CB -0.277 37.987 38.487 -0.371 0.000 1.008 102 N HN 0.166 nan 8.380 nan 0.000 0.424 103 F N 1.300 121.221 119.950 -0.049 0.000 2.171 103 F HA -0.058 4.468 4.527 -0.002 0.000 0.300 103 F C 2.174 177.949 175.800 -0.042 0.000 1.090 103 F CA 0.846 58.805 58.000 -0.067 0.000 1.293 103 F CB -0.551 38.385 39.000 -0.107 0.000 1.013 103 F HN 0.047 nan 8.300 nan 0.000 0.486 104 R N 0.501 121.059 120.500 0.097 0.000 2.073 104 R HA -0.019 4.320 4.340 -0.003 0.000 0.229 104 R C 2.234 178.539 176.300 0.008 0.000 1.120 104 R CA 1.038 57.172 56.100 0.057 0.000 0.967 104 R CB -1.162 29.160 30.300 0.036 0.000 0.862 104 R HN 0.334 nan 8.270 nan 0.000 0.436 105 L N 1.031 122.217 121.223 -0.061 0.000 1.989 105 L HA -0.204 4.134 4.340 -0.003 0.000 0.211 105 L C 2.590 179.440 176.870 -0.034 0.000 1.071 105 L CA 0.985 55.726 54.840 -0.165 0.000 0.749 105 L CB -0.591 41.252 42.059 -0.361 0.000 0.890 105 L HN 0.110 nan 8.230 nan 0.000 0.431 106 L N 0.360 121.590 121.223 0.012 0.000 2.042 106 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 106 L C 2.357 179.242 176.870 0.025 0.000 1.076 106 L CA 2.157 57.022 54.840 0.040 0.000 0.749 106 L CB -1.087 41.014 42.059 0.070 0.000 0.893 106 L HN 0.178 nan 8.230 nan 0.000 0.432 107 G N -0.857 107.972 108.800 0.047 0.000 2.446 107 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.217 107 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.217 107 G C 1.460 176.401 174.900 0.068 0.000 1.168 107 G CA 0.884 46.021 45.100 0.062 0.000 0.771 107 G HN 0.455 nan 8.290 nan 0.000 0.551 108 N N 0.305 119.047 118.700 0.070 0.000 2.120 108 N HA -0.089 4.649 4.740 -0.003 0.000 0.188 108 N C 2.345 177.902 175.510 0.080 0.000 1.024 108 N CA 1.046 54.148 53.050 0.088 0.000 0.852 108 N CB -0.542 37.998 38.487 0.089 0.000 1.003 108 N HN 0.196 nan 8.380 nan 0.000 0.424 109 V N 1.450 121.410 119.914 0.077 0.000 2.295 109 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 109 V C 2.388 178.473 176.094 -0.016 0.000 1.049 109 V CA 1.084 63.415 62.300 0.052 0.000 1.024 109 V CB -0.564 31.307 31.823 0.079 0.000 0.648 109 V HN 0.200 nan 8.190 nan 0.000 0.447 110 L N 0.010 121.212 121.223 -0.035 0.000 2.042 110 L HA -0.145 4.194 4.340 -0.003 0.000 0.210 110 L C 2.348 179.155 176.870 -0.105 0.000 1.076 110 L CA 1.900 56.684 54.840 -0.093 0.000 0.749 110 L CB -0.550 41.423 42.059 -0.143 0.000 0.893 110 L HN 0.130 nan 8.230 nan 0.000 0.432 111 V N -1.153 118.745 119.914 -0.026 0.000 2.343 111 V HA -0.359 3.759 4.120 -0.003 0.000 0.247 111 V C 2.612 178.623 176.094 -0.139 0.000 1.051 111 V CA 1.917 64.206 62.300 -0.018 0.000 1.036 111 V CB -0.789 31.143 31.823 0.182 0.000 0.654 111 V HN 0.665 nan 8.190 nan 0.000 0.451 112 C N -0.862 118.407 119.300 -0.052 0.000 2.440 112 C HA -0.084 4.374 4.460 -0.003 0.000 0.278 112 C C 2.728 177.665 174.990 -0.088 0.000 1.295 112 C CA 0.667 59.658 59.018 -0.045 0.000 1.738 112 C CB -0.815 26.920 27.740 -0.009 0.000 1.987 112 C HN 0.443 nan 8.230 nan 0.000 0.492 113 V N 1.104 120.943 119.914 -0.125 0.000 2.295 113 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 113 V C 2.341 178.292 176.094 -0.238 0.000 1.049 113 V CA 1.874 64.087 62.300 -0.144 0.000 1.024 113 V CB -0.611 31.090 31.823 -0.204 0.000 0.648 113 V HN 0.549 nan 8.190 nan 0.000 0.447 114 L N 0.074 121.066 121.223 -0.384 0.000 2.083 114 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 114 L C 2.688 179.231 176.870 -0.546 0.000 1.083 114 L CA 1.494 56.041 54.840 -0.488 0.000 0.752 114 L CB -0.795 40.771 42.059 -0.822 0.000 0.899 114 L HN 0.361 nan 8.230 nan 0.000 0.433 115 A N -1.110 121.318 122.820 -0.655 0.000 1.898 115 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 115 A C 2.267 179.857 177.584 0.011 0.000 1.181 115 A CA 1.406 53.273 52.037 -0.284 0.000 0.620 115 A CB -0.888 18.079 19.000 -0.055 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.442 116 H N -1.177 117.861 119.070 -0.053 0.000 2.319 116 H HA -0.174 4.380 4.556 -0.003 0.000 0.299 116 H C 2.007 177.344 175.328 0.015 0.000 1.092 116 H CA 2.039 58.100 56.048 0.021 0.000 1.302 116 H CB -0.131 29.677 29.762 0.077 0.000 1.373 116 H HN 0.731 nan 8.280 nan 0.000 0.497 117 H N -1.372 117.542 119.070 -0.259 0.000 2.333 117 H HA -0.084 4.470 4.556 -0.003 0.000 0.302 117 H C 1.790 176.784 175.328 -0.557 0.000 1.075 117 H CA 1.057 56.821 56.048 -0.473 0.000 1.348 117 H CB -0.017 29.417 29.762 -0.547 0.000 1.393 117 H HN 0.329 nan 8.280 nan 0.000 0.509 118 F N 0.628 120.571 119.950 -0.012 0.000 2.743 118 F HA 0.128 4.653 4.527 -0.003 0.000 0.297 118 F C 1.925 177.747 175.800 0.036 0.000 1.131 118 F CA 0.415 58.426 58.000 0.018 0.000 1.426 118 F CB 0.107 39.149 39.000 0.069 0.000 1.116 118 F HN 0.259 nan 8.300 nan 0.000 0.583 119 G N 1.568 110.447 108.800 0.131 0.000 2.634 119 G HA2 -0.477 3.481 3.960 -0.003 0.000 0.309 119 G HA3 -0.477 3.481 3.960 -0.003 0.000 0.309 119 G C 1.436 176.444 174.900 0.181 0.000 1.265 119 G CA 0.642 45.807 45.100 0.107 0.000 0.998 119 G HN 0.308 nan 8.290 nan 0.000 0.551 120 K N 1.635 122.114 120.400 0.131 0.000 2.281 120 K HA -0.115 4.204 4.320 -0.003 0.000 0.203 120 K C 2.122 178.809 176.600 0.144 0.000 1.046 120 K CA 2.559 58.919 56.287 0.121 0.000 0.938 120 K CB -0.403 32.145 32.500 0.079 0.000 0.737 120 K HN 0.744 nan 8.250 nan 0.000 0.458 121 E N -0.606 119.709 120.200 0.192 0.000 2.274 121 E HA -0.100 4.249 4.350 -0.003 0.000 0.194 121 E C -0.262 176.464 176.600 0.210 0.000 0.996 121 E CA 0.127 56.642 56.400 0.193 0.000 0.840 121 E CB -0.024 29.834 29.700 0.264 0.000 0.772 121 E HN 0.245 nan 8.360 nan 0.000 0.491 122 F N 2.385 122.393 119.950 0.098 0.000 2.573 122 F HA 0.092 4.617 4.527 -0.003 0.000 0.349 122 F C 0.251 176.089 175.800 0.065 0.000 1.213 122 F CA -0.457 57.582 58.000 0.065 0.000 1.300 122 F CB -0.251 38.801 39.000 0.086 0.000 1.661 122 F HN -0.207 nan 8.300 nan 0.000 0.616 123 T N 1.963 116.475 114.554 -0.070 0.000 2.802 123 T HA 0.172 4.520 4.350 -0.003 0.000 0.305 123 T C -1.566 173.039 174.700 -0.158 0.000 1.053 123 T CA -1.358 60.702 62.100 -0.068 0.000 1.058 123 T CB 1.013 69.856 68.868 -0.042 0.000 0.988 123 T HN 0.188 nan 8.240 nan 0.000 0.539 124 P HA -0.072 nan 4.420 nan 0.000 0.215 124 P C -1.423 175.820 177.300 -0.096 0.000 1.163 124 P CA 1.527 64.589 63.100 -0.063 0.000 0.894 124 P CB -1.258 30.433 31.700 -0.016 0.000 0.791 125 P HA -0.073 nan 4.420 nan 0.000 0.218 125 P C 1.589 178.819 177.300 -0.117 0.000 1.149 125 P CA 0.932 63.986 63.100 -0.076 0.000 0.817 125 P CB -0.406 31.262 31.700 -0.053 0.000 0.785 126 V N -0.061 119.736 119.914 -0.194 0.000 2.453 126 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 126 V C 2.741 178.642 176.094 -0.322 0.000 1.048 126 V CA 1.695 63.858 62.300 -0.228 0.000 1.049 126 V CB -1.111 30.557 31.823 -0.257 0.000 0.672 126 V HN 0.181 nan 8.190 nan 0.000 0.457 127 Q N 0.315 119.770 119.800 -0.575 0.000 2.050 127 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 127 Q C 2.272 178.253 176.000 -0.033 0.000 0.980 127 Q CA 2.158 57.710 55.803 -0.418 0.000 0.840 127 Q CB -0.308 28.297 28.738 -0.220 0.000 0.898 127 Q HN 0.595 nan 8.270 nan 0.000 0.424 128 A N 0.877 123.668 122.820 -0.048 0.000 1.948 128 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 128 A C 2.281 179.870 177.584 0.009 0.000 1.177 128 A CA 1.923 53.962 52.037 0.003 0.000 0.636 128 A CB -1.006 17.989 19.000 -0.009 0.000 0.815 128 A HN 0.601 nan 8.150 nan 0.000 0.449 129 A N -1.523 121.283 122.820 -0.023 0.000 1.855 129 A HA -0.075 4.244 4.320 -0.003 0.000 0.215 129 A C 2.090 179.631 177.584 -0.072 0.000 1.191 129 A CA 1.544 53.536 52.037 -0.075 0.000 0.613 129 A CB -0.855 18.065 19.000 -0.134 0.000 0.829 129 A HN 0.563 nan 8.150 nan 0.000 0.442 130 Y N 0.322 120.640 120.300 0.031 0.000 2.274 130 Y HA -0.214 4.334 4.550 -0.003 0.000 0.290 130 Y C 2.853 178.828 175.900 0.124 0.000 1.145 130 Y CA 1.680 59.858 58.100 0.129 0.000 1.203 130 Y CB -0.063 38.572 38.460 0.293 0.000 0.984 130 Y HN 0.321 nan 8.280 nan 0.000 0.533 131 Q N 0.498 120.430 119.800 0.220 0.000 2.050 131 Q HA -0.201 4.138 4.340 -0.003 0.000 0.202 131 Q C 2.100 178.161 176.000 0.102 0.000 0.980 131 Q CA 1.469 57.367 55.803 0.159 0.000 0.840 131 Q CB -0.363 28.448 28.738 0.122 0.000 0.898 131 Q HN 0.488 nan 8.270 nan 0.000 0.424 132 K N -0.039 120.395 120.400 0.057 0.000 2.063 132 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 132 K C 2.213 178.815 176.600 0.003 0.000 1.048 132 K CA 1.322 57.622 56.287 0.021 0.000 0.928 132 K CB -0.093 32.401 32.500 -0.010 0.000 0.713 132 K HN -0.006 nan 8.250 nan 0.000 0.442 133 V N 1.245 121.150 119.914 -0.016 0.000 2.307 133 V HA -0.223 3.895 4.120 -0.003 0.000 0.245 133 V C 2.362 178.478 176.094 0.037 0.000 1.045 133 V CA 1.913 64.184 62.300 -0.049 0.000 1.024 133 V CB -0.506 31.223 31.823 -0.157 0.000 0.651 133 V HN 0.267 nan 8.190 nan 0.000 0.449 134 V N -0.628 119.381 119.914 0.159 0.000 2.490 134 V HA -0.126 3.992 4.120 -0.003 0.000 0.250 134 V C 2.433 178.587 176.094 0.100 0.000 1.061 134 V CA 1.881 64.302 62.300 0.203 0.000 1.064 134 V CB -1.284 30.677 31.823 0.230 0.000 0.670 134 V HN 0.378 nan 8.190 nan 0.000 0.461 135 A N 1.486 124.350 122.820 0.073 0.000 1.873 135 A HA 0.080 4.398 4.320 -0.003 0.000 0.215 135 A C 2.443 180.035 177.584 0.014 0.000 1.186 135 A CA 1.937 54.002 52.037 0.048 0.000 0.616 135 A CB -1.590 17.438 19.000 0.047 0.000 0.823 135 A HN 0.709 nan 8.150 nan 0.000 0.442 136 G N -0.580 108.217 108.800 -0.006 0.000 2.440 136 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.218 136 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.218 136 G C 1.505 176.361 174.900 -0.074 0.000 1.154 136 G CA 1.348 46.427 45.100 -0.035 0.000 0.767 136 G HN 0.326 nan 8.290 nan 0.000 0.552 137 V N 1.378 121.227 119.914 -0.108 0.000 2.358 137 V HA -0.067 4.052 4.120 -0.003 0.000 0.246 137 V C 3.310 179.225 176.094 -0.299 0.000 1.047 137 V CA 1.894 64.034 62.300 -0.265 0.000 1.035 137 V CB -0.760 30.885 31.823 -0.297 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 A N 0.321 123.068 122.820 -0.122 0.000 1.933 138 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 138 A C 2.026 179.599 177.584 -0.017 0.000 1.175 138 A CA 2.336 54.348 52.037 -0.041 0.000 0.628 138 A CB -0.862 18.199 19.000 0.101 0.000 0.814 138 A HN 0.707 nan 8.150 nan 0.000 0.444 139 N N 0.017 118.709 118.700 -0.012 0.000 2.120 139 N HA -0.069 4.669 4.740 -0.003 0.000 0.188 139 N C 1.980 177.506 175.510 0.026 0.000 1.024 139 N CA 1.037 54.102 53.050 0.025 0.000 0.852 139 N CB -0.262 38.236 38.487 0.020 0.000 1.003 139 N HN 0.493 nan 8.380 nan 0.000 0.424 140 A N 1.113 123.906 122.820 -0.046 0.000 1.933 140 A HA -0.076 4.243 4.320 -0.003 0.000 0.218 140 A C 2.088 179.703 177.584 0.052 0.000 1.175 140 A CA 1.045 53.071 52.037 -0.019 0.000 0.628 140 A CB -0.618 18.383 19.000 0.001 0.000 0.814 140 A HN 0.204 nan 8.150 nan 0.000 0.444 141 L N -1.254 119.830 121.223 -0.231 0.000 2.291 141 L HA -0.069 4.269 4.340 -0.003 0.000 0.214 141 L C 2.719 179.550 176.870 -0.065 0.000 1.120 141 L CA 0.757 55.363 54.840 -0.390 0.000 0.799 141 L CB -0.172 41.141 42.059 -1.245 0.000 0.925 141 L HN 0.443 nan 8.230 nan 0.000 0.446 142 A N -0.902 121.974 122.820 0.094 0.000 2.147 142 A HA -0.121 4.197 4.320 -0.003 0.000 0.211 142 A C 1.939 179.604 177.584 0.135 0.000 1.160 142 A CA 0.651 52.798 52.037 0.183 0.000 0.781 142 A CB -0.641 18.473 19.000 0.191 0.000 0.842 142 A HN 0.625 nan 8.150 nan 0.000 0.475 143 H N -0.051 119.052 119.070 0.054 0.000 2.390 143 H HA -0.047 4.508 4.556 -0.003 0.000 0.298 143 H C 1.105 176.476 175.328 0.073 0.000 1.106 143 H CA 1.959 58.040 56.048 0.054 0.000 1.297 143 H CB 0.043 29.827 29.762 0.037 0.000 1.375 143 H HN 0.140 nan 8.280 nan 0.000 0.509 144 K N 1.305 121.392 120.400 -0.522 0.000 2.458 144 K HA 0.180 4.498 4.320 -0.003 0.000 0.194 144 K C 0.613 177.212 176.600 -0.002 0.000 1.024 144 K CA 0.533 56.611 56.287 -0.349 0.000 1.108 144 K CB 0.112 32.423 32.500 -0.315 0.000 0.846 144 K HN 0.475 nan 8.250 nan 0.000 0.518 145 G N 1.516 110.338 108.800 0.036 0.000 2.398 145 G HA2 0.233 4.192 3.960 -0.003 0.000 0.246 145 G HA3 0.233 4.192 3.960 -0.003 0.000 0.246 145 G C -0.288 174.692 174.900 0.134 0.000 1.289 145 G CA 0.043 45.194 45.100 0.084 0.000 0.869 145 G HN 0.500 nan 8.290 nan 0.000 0.543 146 H N 0.000 119.082 119.070 0.019 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.058 56.048 0.017 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496