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 1yff_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPKEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.154 176.094 0.101 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 H N 2.752 121.816 119.070 -0.010 0.000 3.118 2 H HA 0.421 4.977 4.556 0.000 0.000 0.266 2 H C -0.304 175.008 175.328 -0.025 0.000 1.465 2 H CA -0.400 55.638 56.048 -0.016 0.000 1.460 2 H CB 0.818 30.573 29.762 -0.011 0.000 1.661 2 H HN 0.329 nan 8.280 nan 0.000 0.516 3 L N 2.685 123.951 121.223 0.072 0.000 2.275 3 L HA 0.129 4.469 4.340 0.000 0.000 0.288 3 L C 0.624 177.482 176.870 -0.020 0.000 1.046 3 L CA -0.155 54.687 54.840 0.003 0.000 0.805 3 L CB 1.550 43.589 42.059 -0.033 0.000 1.193 3 L HN 0.469 nan 8.230 nan 0.000 0.426 4 T N 5.775 120.312 114.554 -0.028 0.000 2.930 4 T HA 0.073 4.423 4.350 0.000 0.000 0.306 4 T C -1.609 173.064 174.700 -0.045 0.000 1.045 4 T CA -0.655 61.423 62.100 -0.036 0.000 1.134 4 T CB 1.074 69.922 68.868 -0.032 0.000 0.961 4 T HN 0.449 nan 8.240 nan 0.000 0.545 5 P HA -0.129 nan 4.420 nan 0.000 0.217 5 P C 1.564 178.838 177.300 -0.044 0.000 1.148 5 P CA 0.948 64.022 63.100 -0.043 0.000 0.834 5 P CB 0.224 31.902 31.700 -0.038 0.000 0.783 6 K N -0.156 120.219 120.400 -0.042 0.000 2.167 6 K HA -0.112 4.208 4.320 0.000 0.000 0.203 6 K C 1.796 178.363 176.600 -0.054 0.000 1.052 6 K CA 1.163 57.425 56.287 -0.041 0.000 0.956 6 K CB -0.036 32.443 32.500 -0.035 0.000 0.735 6 K HN 0.205 nan 8.250 nan 0.000 0.451 7 E N 0.251 120.413 120.200 -0.064 0.000 2.152 7 E HA -0.118 4.232 4.350 0.000 0.000 0.192 7 E C 1.845 178.374 176.600 -0.119 0.000 0.983 7 E CA 0.862 57.207 56.400 -0.091 0.000 0.818 7 E CB 0.187 29.834 29.700 -0.088 0.000 0.758 7 E HN 0.197 nan 8.360 nan 0.000 0.467 8 K N 0.343 120.684 120.400 -0.098 0.000 2.097 8 K HA -0.054 4.266 4.320 0.000 0.000 0.205 8 K C 2.265 178.812 176.600 -0.089 0.000 1.050 8 K CA 1.140 57.364 56.287 -0.104 0.000 0.938 8 K CB 0.072 32.526 32.500 -0.077 0.000 0.718 8 K HN -0.060 nan 8.250 nan 0.000 0.442 9 S N 0.813 116.474 115.700 -0.065 0.000 2.371 9 S HA -0.066 4.404 4.470 0.000 0.000 0.224 9 S C 2.107 176.686 174.600 -0.037 0.000 1.029 9 S CA 1.023 59.198 58.200 -0.042 0.000 0.978 9 S CB -0.060 63.122 63.200 -0.031 0.000 0.833 9 S HN 0.398 nan 8.310 nan 0.000 0.466 10 A N 1.061 123.850 122.820 -0.052 0.000 2.015 10 A HA 0.037 4.357 4.320 0.000 0.000 0.219 10 A C 2.245 179.810 177.584 -0.031 0.000 1.163 10 A CA 0.997 53.011 52.037 -0.039 0.000 0.646 10 A CB -0.629 18.340 19.000 -0.051 0.000 0.806 10 A HN 0.330 nan 8.150 nan 0.000 0.448 11 V N 0.392 120.234 119.914 -0.119 0.000 2.283 11 V HA -0.205 3.915 4.120 0.000 0.000 0.243 11 V C 3.016 179.127 176.094 0.029 0.000 1.039 11 V CA 2.423 64.594 62.300 -0.214 0.000 1.016 11 V CB -1.263 30.269 31.823 -0.485 0.000 0.650 11 V HN 0.797 nan 8.190 nan 0.000 0.449 12 T N -0.917 113.642 114.554 0.009 0.000 2.881 12 T HA -0.100 4.250 4.350 0.000 0.000 0.270 12 T C 1.852 176.637 174.700 0.141 0.000 1.068 12 T CA 1.391 63.549 62.100 0.097 0.000 1.131 12 T CB -0.418 68.471 68.868 0.034 0.000 0.871 12 T HN 0.440 nan 8.240 nan 0.000 0.479 13 A N 1.323 124.193 122.820 0.083 0.000 1.929 13 A HA 0.242 4.562 4.320 0.000 0.000 0.216 13 A C 2.355 179.976 177.584 0.061 0.000 1.176 13 A CA 0.934 53.009 52.037 0.064 0.000 0.628 13 A CB -0.649 18.370 19.000 0.030 0.000 0.816 13 A HN 0.472 nan 8.150 nan 0.000 0.444 14 L N -1.598 119.671 121.223 0.077 0.000 2.209 14 L HA -0.020 4.320 4.340 0.000 0.000 0.207 14 L C 2.079 178.979 176.870 0.049 0.000 1.094 14 L CA 1.217 56.027 54.840 -0.051 0.000 0.790 14 L CB -0.675 41.406 42.059 0.038 0.000 0.932 14 L HN 0.769 nan 8.230 nan 0.000 0.447 15 W N 0.813 122.147 121.300 0.057 0.000 2.519 15 W HA -0.069 4.591 4.660 -0.000 0.000 0.266 15 W C 1.716 178.285 176.519 0.084 0.000 1.253 15 W CA 1.008 58.415 57.345 0.104 0.000 1.274 15 W CB 0.021 29.570 29.460 0.148 0.000 1.114 15 W HN 0.292 nan 8.180 nan 0.000 0.596 16 G N 0.376 109.279 108.800 0.172 0.000 2.650 16 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 16 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 16 G C 1.359 176.289 174.900 0.050 0.000 1.136 16 G CA 0.312 45.467 45.100 0.093 0.000 0.789 16 G HN 0.206 nan 8.290 nan 0.000 0.536 17 K N -0.042 120.406 120.400 0.081 0.000 2.358 17 K HA 0.255 4.575 4.320 0.000 0.000 0.197 17 K C 0.064 176.800 176.600 0.227 0.000 1.025 17 K CA -0.298 56.091 56.287 0.170 0.000 1.104 17 K CB 1.290 33.963 32.500 0.288 0.000 0.855 17 K HN 0.075 nan 8.250 nan 0.000 0.531 18 V N 2.949 122.895 119.914 0.054 0.000 2.572 18 V HA -0.027 4.093 4.120 0.000 0.000 0.291 18 V C 0.364 176.336 176.094 -0.204 0.000 1.039 18 V CA -0.527 61.701 62.300 -0.121 0.000 1.055 18 V CB 0.686 32.151 31.823 -0.596 0.000 0.969 18 V HN 0.277 nan 8.190 nan 0.000 0.482 19 N N 4.406 122.978 118.700 -0.214 0.000 2.421 19 N HA 0.017 4.757 4.740 0.000 0.000 0.260 19 N C 1.031 176.418 175.510 -0.205 0.000 1.173 19 N CA -0.010 52.936 53.050 -0.173 0.000 0.960 19 N CB 1.273 39.675 38.487 -0.143 0.000 1.273 19 N HN 0.569 nan 8.380 nan 0.000 0.497 20 V N 0.467 120.278 119.914 -0.170 0.000 2.688 20 V HA -0.144 3.976 4.120 0.000 0.000 0.256 20 V C 1.093 177.133 176.094 -0.090 0.000 1.084 20 V CA 1.500 63.716 62.300 -0.141 0.000 1.103 20 V CB -0.235 31.534 31.823 -0.089 0.000 0.688 20 V HN 0.322 nan 8.190 nan 0.000 0.480 21 D N -0.024 120.329 120.400 -0.078 0.000 2.240 21 D HA 0.028 4.668 4.640 0.000 0.000 0.206 21 D C 2.248 178.514 176.300 -0.055 0.000 0.963 21 D CA 1.217 55.186 54.000 -0.052 0.000 0.863 21 D CB 0.204 40.981 40.800 -0.038 0.000 0.973 21 D HN 0.645 nan 8.370 nan 0.000 0.501 22 E N -0.132 120.020 120.200 -0.080 0.000 2.110 22 E HA 0.013 4.363 4.350 0.000 0.000 0.193 22 E C 2.246 178.775 176.600 -0.118 0.000 0.950 22 E CA 0.070 56.428 56.400 -0.070 0.000 0.840 22 E CB 0.312 29.997 29.700 -0.025 0.000 0.809 22 E HN -0.086 nan 8.360 nan 0.000 0.465 23 V N 1.592 121.360 119.914 -0.243 0.000 2.250 23 V HA -0.313 3.807 4.120 0.000 0.000 0.253 23 V C 2.389 178.375 176.094 -0.179 0.000 1.065 23 V CA 2.311 64.417 62.300 -0.323 0.000 1.039 23 V CB -1.154 30.394 31.823 -0.458 0.000 0.647 23 V HN 0.465 nan 8.190 nan 0.000 0.446 24 G N -0.589 108.139 108.800 -0.119 0.000 2.408 24 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 24 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 24 G C 1.549 176.436 174.900 -0.021 0.000 1.150 24 G CA 0.846 45.924 45.100 -0.037 0.000 0.776 24 G HN 0.641 nan 8.290 nan 0.000 0.542 25 G N 0.137 108.920 108.800 -0.029 0.000 2.484 25 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 25 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 25 G C 1.554 176.442 174.900 -0.019 0.000 1.130 25 G CA 0.762 45.854 45.100 -0.013 0.000 0.784 25 G HN 0.513 nan 8.290 nan 0.000 0.543 26 E N 0.204 120.384 120.200 -0.034 0.000 2.170 26 E HA 0.127 4.477 4.350 0.000 0.000 0.191 26 E C 2.859 179.435 176.600 -0.039 0.000 0.981 26 E CA 0.468 56.850 56.400 -0.029 0.000 0.830 26 E CB 0.015 29.710 29.700 -0.010 0.000 0.775 26 E HN 0.382 nan 8.360 nan 0.000 0.470 27 A N 1.257 124.051 122.820 -0.043 0.000 1.873 27 A HA -0.152 4.168 4.320 0.000 0.000 0.215 27 A C 2.139 179.724 177.584 0.002 0.000 1.186 27 A CA 0.949 52.968 52.037 -0.030 0.000 0.616 27 A CB -0.486 18.491 19.000 -0.037 0.000 0.823 27 A HN 0.219 nan 8.150 nan 0.000 0.442 28 L N 0.012 121.238 121.223 0.005 0.000 2.056 28 L HA 0.045 4.385 4.340 0.000 0.000 0.207 28 L C 2.406 179.250 176.870 -0.044 0.000 1.078 28 L CA 2.160 56.996 54.840 -0.007 0.000 0.749 28 L CB -0.953 41.093 42.059 -0.022 0.000 0.901 28 L HN 0.308 nan 8.230 nan 0.000 0.433 29 G N -0.719 108.058 108.800 -0.039 0.000 2.446 29 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 29 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 29 G C 1.754 176.619 174.900 -0.058 0.000 1.168 29 G CA 0.784 45.857 45.100 -0.045 0.000 0.771 29 G HN 0.376 nan 8.290 nan 0.000 0.551 30 R N -0.576 119.887 120.500 -0.061 0.000 2.115 30 R HA 0.055 4.395 4.340 0.000 0.000 0.230 30 R C 2.482 178.722 176.300 -0.100 0.000 1.111 30 R CA 0.861 56.906 56.100 -0.092 0.000 0.976 30 R CB -0.419 29.824 30.300 -0.096 0.000 0.870 30 R HN 0.385 nan 8.270 nan 0.000 0.445 31 L N 1.091 122.299 121.223 -0.026 0.000 2.046 31 L HA -0.136 4.204 4.340 0.000 0.000 0.208 31 L C 1.848 178.698 176.870 -0.034 0.000 1.077 31 L CA 1.659 56.531 54.840 0.053 0.000 0.747 31 L CB -0.174 41.952 42.059 0.111 0.000 0.896 31 L HN 0.112 nan 8.230 nan 0.000 0.432 32 L N -1.902 119.288 121.223 -0.055 0.000 2.217 32 L HA -0.101 4.239 4.340 0.000 0.000 0.211 32 L C 2.196 179.003 176.870 -0.104 0.000 1.107 32 L CA 0.426 55.230 54.840 -0.061 0.000 0.783 32 L CB -0.478 41.559 42.059 -0.037 0.000 0.919 32 L HN 0.135 nan 8.230 nan 0.000 0.442 33 V N -1.267 118.568 119.914 -0.132 0.000 2.500 33 V HA -0.103 4.017 4.120 0.000 0.000 0.243 33 V C 2.272 178.228 176.094 -0.231 0.000 1.039 33 V CA 0.878 63.092 62.300 -0.143 0.000 1.053 33 V CB 0.324 32.074 31.823 -0.121 0.000 0.695 33 V HN 0.135 nan 8.190 nan 0.000 0.463 34 V N -1.319 118.374 119.914 -0.368 0.000 2.453 34 V HA -0.093 4.027 4.120 0.000 0.000 0.247 34 V C 0.719 176.296 176.094 -0.861 0.000 1.048 34 V CA 1.293 63.212 62.300 -0.634 0.000 1.049 34 V CB -0.569 30.740 31.823 -0.858 0.000 0.672 34 V HN 0.604 nan 8.190 nan 0.000 0.457 35 Y N -0.850 119.189 120.300 -0.434 0.000 2.748 35 Y HA 0.412 4.961 4.550 -0.000 0.000 0.359 35 Y C -1.904 173.440 175.900 -0.926 0.000 1.030 35 Y CA -3.225 54.230 58.100 -1.075 0.000 1.169 35 Y CB 0.368 38.071 38.460 -1.262 0.000 1.127 35 Y HN 0.158 nan 8.280 nan 0.000 0.644 36 P HA -0.217 nan 4.420 nan 0.000 0.217 36 P C 1.286 178.617 177.300 0.052 0.000 1.148 36 P CA 1.979 65.033 63.100 -0.076 0.000 0.834 36 P CB -0.046 31.687 31.700 0.055 0.000 0.783 37 W N -0.046 121.352 121.300 0.164 0.000 2.387 37 W HA -0.145 4.515 4.660 0.000 0.000 0.272 37 W C 1.587 178.251 176.519 0.242 0.000 1.224 37 W CA 1.598 59.038 57.345 0.159 0.000 1.210 37 W CB -2.617 26.929 29.460 0.144 0.000 1.125 37 W HN -0.046 nan 8.180 nan 0.000 0.572 38 T N -1.657 112.957 114.554 0.099 0.000 3.007 38 T HA -0.148 4.202 4.350 0.000 0.000 0.270 38 T C 1.520 176.483 174.700 0.439 0.000 1.107 38 T CA 1.441 63.734 62.100 0.322 0.000 1.118 38 T CB -0.526 68.409 68.868 0.112 0.000 0.889 38 T HN 0.477 nan 8.240 nan 0.000 0.506 39 Q N 1.063 121.026 119.800 0.272 0.000 2.291 39 Q HA -0.045 4.295 4.340 0.000 0.000 0.205 39 Q C 2.457 178.558 176.000 0.169 0.000 0.970 39 Q CA 1.078 57.029 55.803 0.247 0.000 0.876 39 Q CB -0.248 28.574 28.738 0.139 0.000 0.935 39 Q HN 0.761 nan 8.270 nan 0.000 0.455 40 R N -0.426 120.123 120.500 0.082 0.000 2.280 40 R HA -0.055 4.285 4.340 0.000 0.000 0.207 40 R C 0.890 176.995 176.300 -0.325 0.000 1.043 40 R CA 0.964 56.987 56.100 -0.129 0.000 1.006 40 R CB -0.085 30.091 30.300 -0.207 0.000 0.885 40 R HN 0.141 nan 8.270 nan 0.000 0.467 41 F N -0.318 119.511 119.950 -0.201 0.000 2.754 41 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 41 F C 0.134 175.417 175.800 -0.861 0.000 1.122 41 F CA 0.008 57.702 58.000 -0.511 0.000 1.400 41 F CB 0.520 39.125 39.000 -0.659 0.000 1.117 41 F HN -0.109 nan 8.300 nan 0.000 0.587 42 F N -0.245 119.645 119.950 -0.101 0.000 2.542 42 F HA 0.276 4.803 4.527 -0.000 0.000 0.323 42 F C 1.028 176.736 175.800 -0.152 0.000 1.411 42 F CA -0.532 57.228 58.000 -0.400 0.000 1.124 42 F CB -0.059 38.506 39.000 -0.725 0.000 1.331 42 F HN -0.092 nan 8.300 nan 0.000 0.560 43 E N 0.056 120.276 120.200 0.034 0.000 2.216 43 E HA -0.111 4.239 4.350 0.000 0.000 0.192 43 E C 2.058 178.747 176.600 0.148 0.000 0.988 43 E CA 1.204 57.650 56.400 0.076 0.000 0.834 43 E CB 0.148 29.857 29.700 0.016 0.000 0.772 43 E HN 0.452 nan 8.360 nan 0.000 0.479 44 S N -0.045 115.778 115.700 0.205 0.000 2.555 44 S HA -0.012 4.458 4.470 0.000 0.000 0.230 44 S C 1.563 176.403 174.600 0.401 0.000 0.978 44 S CA 0.245 58.605 58.200 0.268 0.000 0.934 44 S CB -0.420 62.937 63.200 0.261 0.000 0.766 44 S HN 0.208 nan 8.310 nan 0.000 0.533 45 F N 2.331 122.341 119.950 0.099 0.000 2.456 45 F HA 0.286 4.813 4.527 0.000 0.000 0.298 45 F C 2.010 177.841 175.800 0.053 0.000 1.104 45 F CA 0.250 58.299 58.000 0.082 0.000 1.435 45 F CB -0.057 39.007 39.000 0.106 0.000 1.078 45 F HN 0.585 nan 8.300 nan 0.000 0.546 46 G N 0.227 109.162 108.800 0.226 0.000 2.443 46 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 46 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 46 G C -1.215 173.751 174.900 0.110 0.000 1.176 46 G CA -0.462 44.714 45.100 0.126 0.000 1.074 46 G HN 0.057 nan 8.290 nan 0.000 0.577 47 D N 1.405 121.850 120.400 0.076 0.000 2.349 47 D HA 0.427 5.067 4.640 0.000 0.000 0.266 47 D C 1.170 177.508 176.300 0.064 0.000 1.293 47 D CA 0.305 54.340 54.000 0.059 0.000 0.926 47 D CB -0.075 40.748 40.800 0.038 0.000 1.090 47 D HN 0.456 nan 8.370 nan 0.000 0.502 48 L N 2.812 124.074 121.223 0.065 0.000 3.267 48 L HA 0.080 4.420 4.340 0.000 0.000 0.289 48 L C 1.841 178.734 176.870 0.039 0.000 1.260 48 L CA -0.197 54.678 54.840 0.058 0.000 1.034 48 L CB 0.230 42.337 42.059 0.080 0.000 1.413 48 L HN 0.285 nan 8.230 nan 0.000 0.594 49 S N -1.093 114.626 115.700 0.033 0.000 2.357 49 S HA -0.049 4.421 4.470 0.000 0.000 0.221 49 S C 1.139 175.747 174.600 0.014 0.000 1.031 49 S CA 0.988 59.203 58.200 0.024 0.000 0.982 49 S CB -0.514 62.699 63.200 0.023 0.000 0.853 49 S HN 0.464 nan 8.310 nan 0.000 0.458 50 T N -1.281 113.278 114.554 0.009 0.000 2.945 50 T HA 0.571 4.921 4.350 0.000 0.000 0.286 50 T C -2.466 172.230 174.700 -0.006 0.000 1.025 50 T CA -2.019 60.082 62.100 0.000 0.000 1.039 50 T CB 1.410 70.278 68.868 -0.000 0.000 1.068 50 T HN -0.151 nan 8.240 nan 0.000 0.497 51 P HA -0.066 nan 4.420 nan 0.000 0.216 51 P C 1.100 178.387 177.300 -0.022 0.000 1.150 51 P CA 0.936 64.019 63.100 -0.028 0.000 0.837 51 P CB 0.064 31.742 31.700 -0.038 0.000 0.786 52 D N -0.830 119.560 120.400 -0.017 0.000 2.178 52 D HA -0.092 4.548 4.640 0.000 0.000 0.202 52 D C 1.864 178.160 176.300 -0.007 0.000 0.974 52 D CA 1.304 55.296 54.000 -0.013 0.000 0.841 52 D CB -0.289 40.504 40.800 -0.011 0.000 0.953 52 D HN 0.114 nan 8.370 nan 0.000 0.478 53 A N 0.723 123.542 122.820 -0.001 0.000 1.968 53 A HA -0.058 4.262 4.320 0.000 0.000 0.217 53 A C 2.502 180.093 177.584 0.012 0.000 1.169 53 A CA 0.661 52.702 52.037 0.007 0.000 0.638 53 A CB -0.391 18.616 19.000 0.013 0.000 0.812 53 A HN 0.112 nan 8.150 nan 0.000 0.446 54 V N -0.069 119.850 119.914 0.008 0.000 2.323 54 V HA -0.232 3.888 4.120 0.000 0.000 0.244 54 V C 2.598 178.694 176.094 0.004 0.000 1.041 54 V CA 1.839 64.145 62.300 0.011 0.000 1.025 54 V CB -0.695 31.124 31.823 -0.005 0.000 0.656 54 V HN 0.475 nan 8.190 nan 0.000 0.451 55 M N 0.818 120.413 119.600 -0.007 0.000 2.200 55 M HA 0.054 4.534 4.480 0.000 0.000 0.265 55 M C 2.173 178.470 176.300 -0.005 0.000 1.066 55 M CA 1.813 57.107 55.300 -0.010 0.000 1.127 55 M CB -1.667 30.922 32.600 -0.018 0.000 1.379 55 M HN 0.424 nan 8.290 nan 0.000 0.420 56 G N 0.299 109.097 108.800 -0.004 0.000 2.920 56 G HA2 -0.085 3.875 3.960 0.000 0.000 0.208 56 G HA3 -0.085 3.875 3.960 0.000 0.000 0.208 56 G C 0.655 175.553 174.900 -0.003 0.000 1.159 56 G CA -0.227 44.870 45.100 -0.004 0.000 0.784 56 G HN 0.392 nan 8.290 nan 0.000 0.535 57 N N 0.960 119.662 118.700 0.004 0.000 2.475 57 N HA 0.123 4.863 4.740 0.000 0.000 0.267 57 N C -1.595 173.907 175.510 -0.014 0.000 1.169 57 N CA -1.303 51.750 53.050 0.006 0.000 0.947 57 N CB 2.050 40.559 38.487 0.036 0.000 1.061 57 N HN -0.127 nan 8.380 nan 0.000 0.466 58 P HA -0.093 nan 4.420 nan 0.000 0.217 58 P C 1.031 178.273 177.300 -0.096 0.000 1.150 58 P CA 1.227 64.295 63.100 -0.054 0.000 0.832 58 P CB 0.386 32.053 31.700 -0.055 0.000 0.787 59 K N -0.566 119.729 120.400 -0.175 0.000 2.148 59 K HA -0.042 4.278 4.320 0.000 0.000 0.204 59 K C 1.963 178.394 176.600 -0.281 0.000 1.050 59 K CA 1.037 57.077 56.287 -0.413 0.000 0.942 59 K CB -0.975 31.051 32.500 -0.789 0.000 0.724 59 K HN 0.111 nan 8.250 nan 0.000 0.446 60 V N 1.829 121.730 119.914 -0.020 0.000 2.307 60 V HA -0.221 3.899 4.120 0.000 0.000 0.245 60 V C 2.234 178.375 176.094 0.079 0.000 1.045 60 V CA 1.652 64.032 62.300 0.133 0.000 1.024 60 V CB -0.344 31.531 31.823 0.087 0.000 0.651 60 V HN 0.302 nan 8.190 nan 0.000 0.449 61 K N 0.299 120.713 120.400 0.022 0.000 2.057 61 K HA -0.130 4.190 4.320 0.000 0.000 0.207 61 K C 2.277 178.887 176.600 0.017 0.000 1.049 61 K CA 1.538 57.831 56.287 0.010 0.000 0.931 61 K CB -0.407 32.089 32.500 -0.007 0.000 0.714 61 K HN 0.469 nan 8.250 nan 0.000 0.440 62 A N 0.696 123.522 122.820 0.011 0.000 1.930 62 A HA -0.188 4.132 4.320 0.000 0.000 0.217 62 A C 1.915 179.551 177.584 0.087 0.000 1.175 62 A CA 1.613 53.663 52.037 0.022 0.000 0.627 62 A CB -0.588 18.401 19.000 -0.018 0.000 0.815 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.527 118.565 119.070 0.036 0.000 2.470 63 H HA 0.118 4.674 4.556 -0.000 0.000 0.289 63 H C 2.034 177.447 175.328 0.141 0.000 1.033 63 H CA 1.240 57.374 56.048 0.143 0.000 1.331 63 H CB -0.355 29.605 29.762 0.329 0.000 1.414 63 H HN 0.325 nan 8.280 nan 0.000 0.545 64 G N 0.131 108.950 108.800 0.033 0.000 2.421 64 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 64 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 64 G C 1.658 176.559 174.900 0.002 0.000 1.143 64 G CA 0.438 45.532 45.100 -0.009 0.000 0.784 64 G HN 0.392 nan 8.290 nan 0.000 0.541 65 K N 0.533 120.939 120.400 0.010 0.000 2.211 65 K HA -0.014 4.306 4.320 0.000 0.000 0.203 65 K C 2.227 178.854 176.600 0.045 0.000 1.050 65 K CA 0.763 57.063 56.287 0.022 0.000 0.945 65 K CB -0.027 32.483 32.500 0.016 0.000 0.732 65 K HN 0.171 nan 8.250 nan 0.000 0.451 66 K N 0.045 120.457 120.400 0.019 0.000 2.167 66 K HA -0.025 4.295 4.320 0.000 0.000 0.203 66 K C 1.961 178.586 176.600 0.041 0.000 1.052 66 K CA 0.759 57.062 56.287 0.027 0.000 0.956 66 K CB 0.136 32.644 32.500 0.014 0.000 0.735 66 K HN -0.002 nan 8.250 nan 0.000 0.451 67 V N 1.710 121.630 119.914 0.010 0.000 2.427 67 V HA -0.190 3.930 4.120 0.000 0.000 0.248 67 V C 2.207 178.511 176.094 0.350 0.000 1.051 67 V CA 1.136 63.512 62.300 0.127 0.000 1.048 67 V CB -0.351 31.544 31.823 0.121 0.000 0.666 67 V HN 0.144 nan 8.190 nan 0.000 0.456 68 L N 1.226 122.629 121.223 0.300 0.000 2.156 68 L HA 0.061 4.401 4.340 0.000 0.000 0.208 68 L C 2.289 179.418 176.870 0.431 0.000 1.095 68 L CA 2.025 57.106 54.840 0.401 0.000 0.770 68 L CB -0.986 41.181 42.059 0.181 0.000 0.914 68 L HN 0.295 nan 8.230 nan 0.000 0.439 69 G N -1.630 107.328 108.800 0.265 0.000 2.484 69 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 69 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 69 G C 1.530 176.546 174.900 0.193 0.000 1.130 69 G CA 0.573 45.803 45.100 0.216 0.000 0.784 69 G HN 0.521 nan 8.290 nan 0.000 0.543 70 A N 0.033 122.965 122.820 0.188 0.000 1.975 70 A HA 0.347 4.667 4.320 0.000 0.000 0.215 70 A C 2.012 179.699 177.584 0.172 0.000 1.170 70 A CA 0.523 52.625 52.037 0.109 0.000 0.656 70 A CB -0.317 18.748 19.000 0.108 0.000 0.821 70 A HN 0.289 nan 8.150 nan 0.000 0.449 71 F N 0.393 120.496 119.950 0.255 0.000 2.293 71 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 71 F C 2.664 178.481 175.800 0.028 0.000 1.089 71 F CA 1.444 59.554 58.000 0.185 0.000 1.377 71 F CB 0.102 39.224 39.000 0.204 0.000 1.051 71 F HN 0.141 nan 8.300 nan 0.000 0.511 72 S N -0.489 115.434 115.700 0.371 0.000 2.406 72 S HA -0.177 4.293 4.470 0.000 0.000 0.228 72 S C 1.396 176.067 174.600 0.118 0.000 1.020 72 S CA 1.333 59.695 58.200 0.270 0.000 0.965 72 S CB -0.321 63.194 63.200 0.525 0.000 0.798 72 S HN 0.331 nan 8.310 nan 0.000 0.488 73 D N 1.009 121.476 120.400 0.112 0.000 2.144 73 D HA 0.007 4.647 4.640 0.000 0.000 0.200 73 D C 2.068 178.415 176.300 0.079 0.000 0.978 73 D CA 1.121 55.158 54.000 0.061 0.000 0.833 73 D CB -0.337 40.410 40.800 -0.088 0.000 0.961 73 D HN 0.422 nan 8.370 nan 0.000 0.470 74 G N -0.215 108.613 108.800 0.047 0.000 2.448 74 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 74 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 74 G C 1.478 176.413 174.900 0.058 0.000 1.135 74 G CA 0.044 45.222 45.100 0.130 0.000 0.784 74 G HN 0.239 nan 8.290 nan 0.000 0.543 75 L N 0.366 121.560 121.223 -0.049 0.000 2.291 75 L HA 0.105 4.445 4.340 0.000 0.000 0.214 75 L C 3.006 179.789 176.870 -0.145 0.000 1.120 75 L CA 0.699 55.444 54.840 -0.158 0.000 0.799 75 L CB -0.006 41.837 42.059 -0.360 0.000 0.925 75 L HN 0.319 nan 8.230 nan 0.000 0.446 76 A N -1.545 121.179 122.820 -0.160 0.000 2.147 76 A HA -0.007 4.313 4.320 0.000 0.000 0.211 76 A C 0.571 177.847 177.584 -0.514 0.000 1.160 76 A CA 0.339 52.180 52.037 -0.327 0.000 0.781 76 A CB -0.319 18.443 19.000 -0.396 0.000 0.842 76 A HN 0.480 nan 8.150 nan 0.000 0.475 77 H N -0.769 118.266 119.070 -0.059 0.000 2.551 77 H HA 0.410 4.966 4.556 -0.000 0.000 0.238 77 H C 0.762 176.070 175.328 -0.033 0.000 1.345 77 H CA -0.339 55.675 56.048 -0.055 0.000 1.105 77 H CB 0.131 29.841 29.762 -0.087 0.000 1.805 77 H HN 0.216 nan 8.280 nan 0.000 0.553 78 L N 0.687 121.925 121.223 0.025 0.000 2.191 78 L HA -0.169 4.171 4.340 0.000 0.000 0.212 78 L C 1.749 178.640 176.870 0.035 0.000 1.103 78 L CA 1.400 56.254 54.840 0.023 0.000 0.769 78 L CB -0.010 42.038 42.059 -0.019 0.000 0.908 78 L HN 0.624 nan 8.230 nan 0.000 0.438 79 D N -1.473 118.946 120.400 0.033 0.000 2.289 79 D HA -0.131 4.509 4.640 0.000 0.000 0.207 79 D C 0.700 177.020 176.300 0.033 0.000 0.966 79 D CA 0.464 54.483 54.000 0.033 0.000 0.868 79 D CB -0.180 40.633 40.800 0.021 0.000 0.943 79 D HN 0.218 nan 8.370 nan 0.000 0.514 80 N N 0.184 118.909 118.700 0.042 0.000 2.791 80 N HA 0.186 4.926 4.740 0.000 0.000 0.265 80 N C 0.417 175.937 175.510 0.016 0.000 1.580 80 N CA -0.209 52.850 53.050 0.016 0.000 0.809 80 N CB 0.514 39.002 38.487 0.001 0.000 1.178 80 N HN -0.049 nan 8.380 nan 0.000 0.499 81 L N 0.263 121.514 121.223 0.046 0.000 2.240 81 L HA 0.102 4.442 4.340 0.000 0.000 0.211 81 L C 2.333 179.275 176.870 0.121 0.000 1.106 81 L CA 0.592 55.508 54.840 0.126 0.000 0.793 81 L CB -0.057 42.089 42.059 0.144 0.000 0.927 81 L HN 0.425 nan 8.230 nan 0.000 0.446 82 K N 0.489 120.886 120.400 -0.006 0.000 2.057 82 K HA -0.139 4.181 4.320 0.000 0.000 0.207 82 K C 1.933 178.472 176.600 -0.102 0.000 1.049 82 K CA 1.541 57.764 56.287 -0.108 0.000 0.931 82 K CB -0.179 32.183 32.500 -0.229 0.000 0.714 82 K HN 0.350 nan 8.250 nan 0.000 0.440 83 G N -0.443 108.297 108.800 -0.101 0.000 2.464 83 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 83 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 83 G C 1.321 176.116 174.900 -0.176 0.000 1.138 83 G CA 0.815 45.842 45.100 -0.120 0.000 0.793 83 G HN 0.292 nan 8.290 nan 0.000 0.539 84 T N 0.635 115.051 114.554 -0.229 0.000 2.857 84 T HA 0.022 4.372 4.350 0.000 0.000 0.266 84 T C 1.412 175.770 174.700 -0.570 0.000 1.048 84 T CA 0.559 62.386 62.100 -0.455 0.000 1.139 84 T CB -0.220 68.313 68.868 -0.558 0.000 0.874 84 T HN 0.267 nan 8.240 nan 0.000 0.455 85 F N 0.721 120.572 119.950 -0.165 0.000 2.639 85 F HA 0.520 5.047 4.527 0.000 0.000 0.300 85 F C 1.986 177.698 175.800 -0.147 0.000 1.109 85 F CA -0.644 57.250 58.000 -0.177 0.000 1.335 85 F CB -0.267 38.595 39.000 -0.230 0.000 1.014 85 F HN 0.080 nan 8.300 nan 0.000 0.537 86 A N 0.100 122.906 122.820 -0.024 0.000 1.883 86 A HA -0.190 4.130 4.320 0.000 0.000 0.217 86 A C 2.290 179.865 177.584 -0.015 0.000 1.186 86 A CA 2.556 54.579 52.037 -0.025 0.000 0.624 86 A CB -1.050 17.918 19.000 -0.053 0.000 0.822 86 A HN 0.311 nan 8.150 nan 0.000 0.444 87 T N 0.158 114.694 114.554 -0.030 0.000 2.812 87 T HA 0.004 4.354 4.350 0.000 0.000 0.264 87 T C 1.745 176.459 174.700 0.024 0.000 1.042 87 T CA 1.295 63.386 62.100 -0.015 0.000 1.140 87 T CB -0.295 68.555 68.868 -0.031 0.000 0.870 87 T HN 0.327 nan 8.240 nan 0.000 0.445 88 L N 0.878 122.132 121.223 0.051 0.000 2.291 88 L HA 0.021 4.361 4.340 0.000 0.000 0.214 88 L C 2.733 179.689 176.870 0.142 0.000 1.120 88 L CA 0.587 55.513 54.840 0.144 0.000 0.799 88 L CB -0.331 41.814 42.059 0.143 0.000 0.925 88 L HN 0.262 nan 8.230 nan 0.000 0.446 89 S N -0.341 115.377 115.700 0.030 0.000 2.414 89 S HA -0.126 4.344 4.470 0.000 0.000 0.227 89 S C 1.774 176.356 174.600 -0.029 0.000 1.022 89 S CA 0.932 59.115 58.200 -0.028 0.000 0.958 89 S CB 0.044 63.226 63.200 -0.029 0.000 0.797 89 S HN 0.444 nan 8.310 nan 0.000 0.493 90 E N 0.292 120.482 120.200 -0.017 0.000 2.107 90 E HA -0.068 4.282 4.350 0.000 0.000 0.191 90 E C 1.964 178.534 176.600 -0.049 0.000 0.982 90 E CA 0.882 57.253 56.400 -0.049 0.000 0.809 90 E CB -0.165 29.515 29.700 -0.034 0.000 0.756 90 E HN 0.390 nan 8.360 nan 0.000 0.459 91 L N 0.523 121.749 121.223 0.006 0.000 2.005 91 L HA -0.138 4.202 4.340 0.000 0.000 0.207 91 L C 1.885 178.706 176.870 -0.082 0.000 1.072 91 L CA 2.003 56.820 54.840 -0.038 0.000 0.744 91 L CB -0.353 41.693 42.059 -0.022 0.000 0.895 91 L HN 0.049 nan 8.230 nan 0.000 0.433 92 H N -1.951 117.104 119.070 -0.025 0.000 2.495 92 H HA -0.023 4.533 4.556 -0.000 0.000 0.287 92 H C 1.970 177.342 175.328 0.074 0.000 1.033 92 H CA 1.379 57.464 56.048 0.061 0.000 1.307 92 H CB -0.252 29.576 29.762 0.110 0.000 1.401 92 H HN 0.408 nan 8.280 nan 0.000 0.555 93 C N -0.584 118.715 119.300 -0.001 0.000 2.598 93 C HA 0.043 4.503 4.460 0.000 0.000 0.291 93 C C 2.150 176.908 174.990 -0.386 0.000 1.437 93 C CA 0.047 58.889 59.018 -0.293 0.000 1.864 93 C CB -0.028 27.258 27.740 -0.757 0.000 2.068 93 C HN 0.501 nan 8.230 nan 0.000 0.618 94 D N 1.206 121.406 120.400 -0.333 0.000 2.178 94 D HA -0.070 4.570 4.640 0.000 0.000 0.202 94 D C 2.013 178.058 176.300 -0.426 0.000 0.974 94 D CA 1.177 54.995 54.000 -0.305 0.000 0.841 94 D CB -0.200 40.510 40.800 -0.151 0.000 0.953 94 D HN 0.573 nan 8.370 nan 0.000 0.478 95 K N -0.296 119.899 120.400 -0.341 0.000 2.161 95 K HA 0.210 4.530 4.320 0.000 0.000 0.205 95 K C 2.208 178.673 176.600 -0.225 0.000 1.035 95 K CA 0.087 56.234 56.287 -0.233 0.000 0.970 95 K CB 0.167 32.598 32.500 -0.115 0.000 0.866 95 K HN -0.002 nan 8.250 nan 0.000 0.461 96 L N 0.342 121.463 121.223 -0.171 0.000 2.270 96 L HA 0.021 4.361 4.340 0.000 0.000 0.210 96 L C -0.090 176.899 176.870 0.198 0.000 1.104 96 L CA 0.365 55.209 54.840 0.006 0.000 0.804 96 L CB -0.409 41.630 42.059 -0.032 0.000 0.937 96 L HN 0.391 nan 8.230 nan 0.000 0.450 97 H N -0.796 118.391 119.070 0.196 0.000 2.819 97 H HA -0.099 4.457 4.556 0.000 0.000 0.315 97 H C -0.350 175.167 175.328 0.316 0.000 1.242 97 H CA 0.083 56.290 56.048 0.265 0.000 1.157 97 H CB -2.038 27.848 29.762 0.207 0.000 1.451 97 H HN 0.049 nan 8.280 nan 0.000 0.430 98 V N 0.881 120.946 119.914 0.252 0.000 2.530 98 V HA 0.029 4.149 4.120 0.000 0.000 0.282 98 V C 1.108 177.143 176.094 -0.098 0.000 1.048 98 V CA -0.262 61.987 62.300 -0.084 0.000 0.997 98 V CB 1.548 33.240 31.823 -0.219 0.000 0.987 98 V HN 0.348 nan 8.190 nan 0.000 0.477 99 D N 7.040 127.329 120.400 -0.185 0.000 2.425 99 D HA 0.123 4.763 4.640 0.000 0.000 0.247 99 D C -1.008 174.913 176.300 -0.632 0.000 1.147 99 D CA -1.124 52.681 54.000 -0.325 0.000 0.879 99 D CB 1.281 41.968 40.800 -0.188 0.000 1.179 99 D HN 0.320 nan 8.370 nan 0.000 0.456 100 P HA -0.214 nan 4.420 nan 0.000 0.220 100 P C 0.904 177.926 177.300 -0.464 0.000 1.144 100 P CA 0.902 63.570 63.100 -0.720 0.000 0.800 100 P CB 0.344 31.863 31.700 -0.301 0.000 0.772 101 E N 0.674 120.681 120.200 -0.322 0.000 2.204 101 E HA -0.125 4.225 4.350 0.000 0.000 0.194 101 E C 1.802 178.320 176.600 -0.137 0.000 0.989 101 E CA 1.051 57.349 56.400 -0.169 0.000 0.824 101 E CB -0.825 28.794 29.700 -0.134 0.000 0.756 101 E HN 0.203 nan 8.360 nan 0.000 0.477 102 N N -0.360 118.216 118.700 -0.207 0.000 2.396 102 N HA -0.094 4.646 4.740 0.000 0.000 0.180 102 N C 1.046 176.589 175.510 0.054 0.000 1.028 102 N CA 0.612 53.611 53.050 -0.086 0.000 0.893 102 N CB -0.118 38.325 38.487 -0.073 0.000 0.967 102 N HN 0.215 nan 8.380 nan 0.000 0.440 103 F N 1.618 121.563 119.950 -0.009 0.000 2.163 103 F HA 0.060 4.587 4.527 0.000 0.000 0.297 103 F C 2.515 178.322 175.800 0.012 0.000 1.094 103 F CA 0.403 58.393 58.000 -0.017 0.000 1.290 103 F CB -0.775 38.191 39.000 -0.057 0.000 1.017 103 F HN -0.023 nan 8.300 nan 0.000 0.483 104 R N 0.549 121.163 120.500 0.191 0.000 2.115 104 R HA -0.098 4.242 4.340 0.000 0.000 0.230 104 R C 2.137 178.489 176.300 0.086 0.000 1.111 104 R CA 0.895 57.066 56.100 0.117 0.000 0.976 104 R CB -0.340 29.998 30.300 0.064 0.000 0.870 104 R HN 0.302 nan 8.270 nan 0.000 0.445 105 L N 0.404 121.645 121.223 0.030 0.000 2.093 105 L HA -0.175 4.165 4.340 0.000 0.000 0.208 105 L C 2.367 179.294 176.870 0.095 0.000 1.085 105 L CA 0.519 55.337 54.840 -0.037 0.000 0.755 105 L CB -0.352 41.508 42.059 -0.332 0.000 0.904 105 L HN 0.226 nan 8.230 nan 0.000 0.435 106 L N 0.139 121.448 121.223 0.143 0.000 2.156 106 L HA -0.000 4.340 4.340 0.000 0.000 0.208 106 L C 2.289 179.262 176.870 0.170 0.000 1.095 106 L CA 1.810 56.760 54.840 0.184 0.000 0.770 106 L CB -0.929 41.273 42.059 0.239 0.000 0.914 106 L HN 0.101 nan 8.230 nan 0.000 0.439 107 G N -0.882 108.039 108.800 0.202 0.000 2.408 107 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 107 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 107 G C 1.406 176.359 174.900 0.090 0.000 1.150 107 G CA 0.660 45.865 45.100 0.174 0.000 0.776 107 G HN 0.416 nan 8.290 nan 0.000 0.542 108 N N 0.091 118.856 118.700 0.110 0.000 2.270 108 N HA -0.039 4.701 4.740 0.000 0.000 0.181 108 N C 2.193 177.755 175.510 0.088 0.000 1.016 108 N CA 0.505 53.619 53.050 0.106 0.000 0.870 108 N CB -0.092 38.467 38.487 0.120 0.000 0.979 108 N HN 0.177 nan 8.380 nan 0.000 0.431 109 V N 0.824 120.793 119.914 0.093 0.000 2.591 109 V HA -0.075 4.045 4.120 0.000 0.000 0.249 109 V C 2.158 178.240 176.094 -0.020 0.000 1.053 109 V CA 0.657 62.992 62.300 0.059 0.000 1.068 109 V CB -0.304 31.579 31.823 0.101 0.000 0.689 109 V HN 0.186 nan 8.190 nan 0.000 0.462 110 L N -0.071 121.121 121.223 -0.053 0.000 2.056 110 L HA -0.076 4.264 4.340 0.000 0.000 0.207 110 L C 2.323 179.088 176.870 -0.175 0.000 1.078 110 L CA 1.844 56.592 54.840 -0.154 0.000 0.749 110 L CB -0.409 41.462 42.059 -0.314 0.000 0.901 110 L HN 0.122 nan 8.230 nan 0.000 0.433 111 V N -1.275 118.577 119.914 -0.103 0.000 2.407 111 V HA -0.324 3.796 4.120 0.000 0.000 0.248 111 V C 2.542 178.534 176.094 -0.169 0.000 1.055 111 V CA 1.805 64.057 62.300 -0.081 0.000 1.049 111 V CB -0.725 31.177 31.823 0.131 0.000 0.662 111 V HN 0.633 nan 8.190 nan 0.000 0.455 112 C N -0.992 118.261 119.300 -0.078 0.000 2.446 112 C HA -0.012 4.448 4.460 0.000 0.000 0.279 112 C C 2.660 177.595 174.990 -0.093 0.000 1.366 112 C CA 0.440 59.421 59.018 -0.062 0.000 1.763 112 C CB -0.563 27.163 27.740 -0.022 0.000 1.929 112 C HN 0.443 nan 8.230 nan 0.000 0.509 113 V N 0.640 120.485 119.914 -0.115 0.000 2.649 113 V HA -0.088 4.032 4.120 0.000 0.000 0.248 113 V C 2.225 178.256 176.094 -0.104 0.000 1.054 113 V CA 1.398 63.665 62.300 -0.056 0.000 1.073 113 V CB -0.447 31.322 31.823 -0.090 0.000 0.699 113 V HN 0.535 nan 8.190 nan 0.000 0.463 114 L N 0.158 121.193 121.223 -0.312 0.000 2.141 114 L HA -0.085 4.255 4.340 0.000 0.000 0.209 114 L C 2.605 179.151 176.870 -0.539 0.000 1.094 114 L CA 1.383 55.968 54.840 -0.426 0.000 0.763 114 L CB -0.588 41.001 42.059 -0.783 0.000 0.908 114 L HN 0.363 nan 8.230 nan 0.000 0.437 115 A N -1.478 120.943 122.820 -0.666 0.000 1.970 115 A HA -0.206 4.114 4.320 0.000 0.000 0.216 115 A C 2.219 179.787 177.584 -0.027 0.000 1.170 115 A CA 0.960 52.790 52.037 -0.345 0.000 0.645 115 A CB -0.707 18.216 19.000 -0.128 0.000 0.816 115 A HN 0.446 nan 8.150 nan 0.000 0.447 116 H N -1.746 117.259 119.070 -0.109 0.000 2.428 116 H HA -0.083 4.473 4.556 0.000 0.000 0.296 116 H C 1.818 177.064 175.328 -0.136 0.000 1.062 116 H CA 1.423 57.422 56.048 -0.080 0.000 1.350 116 H CB -0.008 29.720 29.762 -0.057 0.000 1.403 116 H HN 0.647 nan 8.280 nan 0.000 0.533 117 H N -1.134 117.769 119.070 -0.278 0.000 2.415 117 H HA -0.054 4.502 4.556 -0.000 0.000 0.297 117 H C 1.425 176.390 175.328 -0.606 0.000 1.048 117 H CA 0.998 56.742 56.048 -0.507 0.000 1.365 117 H CB 0.173 29.556 29.762 -0.633 0.000 1.421 117 H HN 0.337 nan 8.280 nan 0.000 0.533 118 F N 0.080 120.018 119.950 -0.020 0.000 2.714 118 F HA 0.168 4.695 4.527 -0.000 0.000 0.294 118 F C 1.913 177.733 175.800 0.033 0.000 1.120 118 F CA 0.433 58.441 58.000 0.014 0.000 1.398 118 F CB 0.342 39.383 39.000 0.067 0.000 1.120 118 F HN 0.234 nan 8.300 nan 0.000 0.589 119 G N 1.215 110.103 108.800 0.146 0.000 2.591 119 G HA2 -0.413 3.547 3.960 0.000 0.000 0.298 119 G HA3 -0.413 3.547 3.960 0.000 0.000 0.298 119 G C 1.149 176.161 174.900 0.187 0.000 1.195 119 G CA 0.604 45.775 45.100 0.118 0.000 0.989 119 G HN 0.281 nan 8.290 nan 0.000 0.551 120 K N 0.843 121.325 120.400 0.136 0.000 2.280 120 K HA -0.024 4.296 4.320 0.000 0.000 0.202 120 K C 2.336 179.024 176.600 0.147 0.000 1.047 120 K CA 1.320 57.683 56.287 0.126 0.000 0.942 120 K CB -0.100 32.448 32.500 0.081 0.000 0.739 120 K HN 0.573 nan 8.250 nan 0.000 0.457 121 E N 0.115 120.428 120.200 0.188 0.000 2.268 121 E HA -0.146 4.204 4.350 0.000 0.000 0.195 121 E C -0.100 176.626 176.600 0.209 0.000 0.995 121 E CA 0.394 56.904 56.400 0.184 0.000 0.836 121 E CB 0.106 29.944 29.700 0.231 0.000 0.763 121 E HN 0.122 nan 8.360 nan 0.000 0.491 122 F N 2.571 122.581 119.950 0.100 0.000 2.640 122 F HA 0.080 4.607 4.527 -0.000 0.000 0.354 122 F C 0.186 176.030 175.800 0.073 0.000 1.213 122 F CA -0.357 57.691 58.000 0.080 0.000 1.314 122 F CB -0.468 38.600 39.000 0.113 0.000 1.679 122 F HN -0.214 nan 8.300 nan 0.000 0.622 123 T N 1.575 116.099 114.554 -0.050 0.000 2.855 123 T HA 0.120 4.470 4.350 0.000 0.000 0.314 123 T C -1.522 173.072 174.700 -0.176 0.000 1.077 123 T CA -1.247 60.812 62.100 -0.068 0.000 1.095 123 T CB 0.976 69.820 68.868 -0.040 0.000 0.987 123 T HN 0.189 nan 8.240 nan 0.000 0.546 124 P HA -0.057 nan 4.420 nan 0.000 0.216 124 P C -1.157 176.069 177.300 -0.124 0.000 1.150 124 P CA 1.191 64.231 63.100 -0.100 0.000 0.843 124 P CB -0.894 30.784 31.700 -0.037 0.000 0.787 125 P HA -0.009 nan 4.420 nan 0.000 0.229 125 P C 1.382 178.606 177.300 -0.127 0.000 1.160 125 P CA 0.873 63.918 63.100 -0.091 0.000 0.777 125 P CB -0.140 31.523 31.700 -0.062 0.000 0.814 126 V N 0.525 120.321 119.914 -0.196 0.000 2.488 126 V HA -0.169 3.951 4.120 0.000 0.000 0.246 126 V C 2.966 178.893 176.094 -0.278 0.000 1.046 126 V CA 1.550 63.723 62.300 -0.211 0.000 1.053 126 V CB -1.075 30.616 31.823 -0.221 0.000 0.679 126 V HN 0.145 nan 8.190 nan 0.000 0.458 127 Q N 0.308 119.790 119.800 -0.529 0.000 2.079 127 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 127 Q C 2.278 178.251 176.000 -0.045 0.000 0.974 127 Q CA 1.865 57.432 55.803 -0.393 0.000 0.840 127 Q CB -0.259 28.292 28.738 -0.311 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.430 128 A N 0.760 123.539 122.820 -0.068 0.000 1.940 128 A HA -0.177 4.144 4.320 0.000 0.000 0.219 128 A C 2.214 179.790 177.584 -0.013 0.000 1.176 128 A CA 1.827 53.851 52.037 -0.021 0.000 0.631 128 A CB -0.835 18.145 19.000 -0.033 0.000 0.814 128 A HN 0.570 nan 8.150 nan 0.000 0.446 129 A N -1.805 120.985 122.820 -0.050 0.000 1.872 129 A HA 0.020 4.340 4.320 0.000 0.000 0.214 129 A C 2.047 179.568 177.584 -0.105 0.000 1.187 129 A CA 1.337 53.310 52.037 -0.106 0.000 0.614 129 A CB -0.703 18.183 19.000 -0.189 0.000 0.826 129 A HN 0.531 nan 8.150 nan 0.000 0.442 130 Y N 0.396 120.699 120.300 0.005 0.000 2.421 130 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 130 Y C 2.671 178.615 175.900 0.073 0.000 1.136 130 Y CA 1.455 59.596 58.100 0.068 0.000 1.255 130 Y CB 0.061 38.639 38.460 0.196 0.000 0.991 130 Y HN 0.326 nan 8.280 nan 0.000 0.552 131 Q N 0.135 120.053 119.800 0.197 0.000 2.230 131 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 131 Q C 1.864 177.920 176.000 0.094 0.000 0.963 131 Q CA 1.051 56.939 55.803 0.142 0.000 0.866 131 Q CB -0.113 28.689 28.738 0.107 0.000 0.931 131 Q HN 0.491 nan 8.270 nan 0.000 0.452 132 K N -0.067 120.367 120.400 0.057 0.000 2.155 132 K HA -0.025 4.295 4.320 0.000 0.000 0.203 132 K C 2.137 178.755 176.600 0.031 0.000 1.052 132 K CA 0.698 57.002 56.287 0.028 0.000 0.948 132 K CB 0.230 32.731 32.500 0.002 0.000 0.728 132 K HN -0.035 nan 8.250 nan 0.000 0.448 133 V N 1.168 121.104 119.914 0.038 0.000 2.283 133 V HA -0.191 3.929 4.120 0.000 0.000 0.243 133 V C 2.303 178.471 176.094 0.123 0.000 1.039 133 V CA 1.719 64.049 62.300 0.050 0.000 1.016 133 V CB -0.309 31.517 31.823 0.006 0.000 0.650 133 V HN 0.209 nan 8.190 nan 0.000 0.449 134 V N -0.775 119.251 119.914 0.188 0.000 2.759 134 V HA -0.066 4.054 4.120 0.000 0.000 0.256 134 V C 2.285 178.465 176.094 0.144 0.000 1.080 134 V CA 1.873 64.320 62.300 0.246 0.000 1.101 134 V CB -1.114 30.846 31.823 0.229 0.000 0.698 134 V HN 0.372 nan 8.190 nan 0.000 0.477 135 A N 1.059 123.936 122.820 0.094 0.000 1.975 135 A HA 0.280 4.600 4.320 0.000 0.000 0.215 135 A C 2.311 179.910 177.584 0.025 0.000 1.170 135 A CA 1.225 53.299 52.037 0.062 0.000 0.656 135 A CB -1.105 17.928 19.000 0.055 0.000 0.821 135 A HN 0.639 nan 8.150 nan 0.000 0.449 136 G N -0.498 108.310 108.800 0.014 0.000 2.408 136 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 136 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 136 G C 1.442 176.286 174.900 -0.093 0.000 1.150 136 G CA 1.210 46.302 45.100 -0.013 0.000 0.776 136 G HN 0.269 nan 8.290 nan 0.000 0.542 137 V N 1.392 121.202 119.914 -0.175 0.000 2.379 137 V HA -0.056 4.064 4.120 0.000 0.000 0.245 137 V C 3.293 179.030 176.094 -0.595 0.000 1.044 137 V CA 1.862 63.823 62.300 -0.564 0.000 1.036 137 V CB -0.662 30.791 31.823 -0.617 0.000 0.664 137 V HN 0.450 nan 8.190 nan 0.000 0.453 138 A N 0.277 122.936 122.820 -0.269 0.000 1.877 138 A HA -0.291 4.029 4.320 0.000 0.000 0.216 138 A C 2.193 179.763 177.584 -0.022 0.000 1.186 138 A CA 2.177 54.144 52.037 -0.116 0.000 0.620 138 A CB -0.843 18.203 19.000 0.077 0.000 0.822 138 A HN 0.607 nan 8.150 nan 0.000 0.443 139 N N -0.018 118.687 118.700 0.008 0.000 2.396 139 N HA -0.049 4.691 4.740 0.000 0.000 0.180 139 N C 1.715 177.272 175.510 0.078 0.000 1.028 139 N CA 1.068 54.182 53.050 0.106 0.000 0.893 139 N CB -0.108 38.443 38.487 0.106 0.000 0.967 139 N HN 0.400 nan 8.380 nan 0.000 0.440 140 A N 0.536 123.314 122.820 -0.071 0.000 1.975 140 A HA 0.045 4.365 4.320 0.000 0.000 0.215 140 A C 1.955 179.465 177.584 -0.124 0.000 1.170 140 A CA 0.237 52.230 52.037 -0.073 0.000 0.656 140 A CB -0.264 18.691 19.000 -0.074 0.000 0.821 140 A HN 0.278 nan 8.150 nan 0.000 0.449 141 L N -0.936 120.089 121.223 -0.329 0.000 2.395 141 L HA 0.208 4.548 4.340 0.000 0.000 0.218 141 L C 2.062 178.819 176.870 -0.188 0.000 1.130 141 L CA 1.416 55.977 54.840 -0.465 0.000 0.826 141 L CB -0.098 41.324 42.059 -1.061 0.000 0.941 141 L HN 0.296 nan 8.230 nan 0.000 0.451 142 A N -2.711 120.139 122.820 0.051 0.000 2.460 142 A HA 0.024 4.344 4.320 0.000 0.000 0.258 142 A C 1.764 179.234 177.584 -0.190 0.000 1.300 142 A CA -0.212 51.991 52.037 0.277 0.000 0.913 142 A CB -0.994 18.276 19.000 0.449 0.000 1.031 142 A HN 0.487 nan 8.150 nan 0.000 0.512 143 H N 0.316 119.177 119.070 -0.348 0.000 2.457 143 H HA 0.023 4.579 4.556 0.000 0.000 0.294 143 H C 0.990 176.104 175.328 -0.357 0.000 1.064 143 H CA 1.042 56.781 56.048 -0.515 0.000 1.330 143 H CB 0.322 29.968 29.762 -0.193 0.000 1.395 143 H HN 0.224 nan 8.280 nan 0.000 0.541 144 K N 0.453 120.688 120.400 -0.274 0.000 2.525 144 K HA -0.076 4.244 4.320 0.000 0.000 0.192 144 K C 0.484 176.914 176.600 -0.284 0.000 1.029 144 K CA 0.318 56.441 56.287 -0.274 0.000 1.029 144 K CB 0.005 32.349 32.500 -0.261 0.000 0.814 144 K HN 0.424 nan 8.250 nan 0.000 0.503 145 Y N -0.649 119.565 120.300 -0.144 0.000 2.458 145 Y HA 0.131 4.681 4.550 0.000 0.000 0.256 145 Y C 0.848 176.801 175.900 0.090 0.000 1.159 145 Y CA -0.365 57.728 58.100 -0.012 0.000 1.261 145 Y CB 0.130 38.613 38.460 0.038 0.000 1.119 145 Y HN 0.111 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.068 119.070 -0.004 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.000 56.048 -0.079 0.000 1.023 146 H CB 0.000 29.635 29.762 -0.212 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496