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 1xzv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 0.000 176.123 176.094 0.048 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 H N 3.786 122.829 119.070 -0.045 0.000 2.360 2 H HA 0.509 5.063 4.556 -0.003 0.000 0.233 2 H C -1.670 173.629 175.328 -0.049 0.000 1.473 2 H CA -0.456 55.567 56.048 -0.041 0.000 1.352 2 H CB 0.976 30.720 29.762 -0.030 0.000 1.493 2 H HN 0.420 nan 8.280 nan 0.000 0.533 3 L N 4.214 125.279 121.223 -0.262 0.000 2.265 3 L HA 0.140 4.479 4.340 -0.002 0.000 0.289 3 L C 0.870 177.551 176.870 -0.314 0.000 1.033 3 L CA -0.283 54.389 54.840 -0.280 0.000 0.814 3 L CB 1.445 43.392 42.059 -0.188 0.000 1.203 3 L HN 0.565 nan 8.230 nan 0.000 0.423 4 T N 2.633 116.979 114.554 -0.347 0.000 2.855 4 T HA 0.181 4.530 4.350 -0.002 0.000 0.314 4 T C -1.510 173.095 174.700 -0.158 0.000 1.077 4 T CA -0.964 60.993 62.100 -0.239 0.000 1.095 4 T CB 0.717 69.472 68.868 -0.188 0.000 0.987 4 T HN 0.528 nan 8.240 nan 0.000 0.546 5 P HA -0.184 nan 4.420 nan 0.000 0.215 5 P C 1.312 178.562 177.300 -0.084 0.000 1.153 5 P CA 1.534 64.580 63.100 -0.089 0.000 0.853 5 P CB -0.036 31.625 31.700 -0.065 0.000 0.788 6 E N 0.433 120.587 120.200 -0.078 0.000 2.338 6 E HA -0.150 4.198 4.350 -0.002 0.000 0.197 6 E C 1.626 178.178 176.600 -0.080 0.000 1.007 6 E CA 0.815 57.175 56.400 -0.066 0.000 0.849 6 E CB -0.533 29.136 29.700 -0.053 0.000 0.774 6 E HN 0.401 nan 8.360 nan 0.000 0.506 7 E N 1.215 121.351 120.200 -0.107 0.000 2.122 7 E HA -0.077 4.271 4.350 -0.002 0.000 0.190 7 E C 1.976 178.489 176.600 -0.146 0.000 0.977 7 E CA 0.602 56.926 56.400 -0.128 0.000 0.820 7 E CB 0.071 29.680 29.700 -0.153 0.000 0.770 7 E HN 0.100 nan 8.360 nan 0.000 0.462 8 K N 1.025 121.341 120.400 -0.140 0.000 2.148 8 K HA -0.112 4.206 4.320 -0.002 0.000 0.204 8 K C 2.247 178.782 176.600 -0.108 0.000 1.050 8 K CA 1.409 57.611 56.287 -0.142 0.000 0.942 8 K CB 0.013 32.437 32.500 -0.127 0.000 0.724 8 K HN 0.042 nan 8.250 nan 0.000 0.446 9 S N -0.197 115.455 115.700 -0.080 0.000 2.377 9 S HA -0.008 4.461 4.470 -0.002 0.000 0.223 9 S C 2.167 176.748 174.600 -0.031 0.000 1.030 9 S CA 0.705 58.876 58.200 -0.048 0.000 0.970 9 S CB -0.224 62.953 63.200 -0.038 0.000 0.830 9 S HN 0.339 nan 8.310 nan 0.000 0.473 10 A N 1.277 124.071 122.820 -0.044 0.000 1.933 10 A HA 0.091 4.409 4.320 -0.002 0.000 0.218 10 A C 2.392 179.985 177.584 0.014 0.000 1.175 10 A CA 1.639 53.667 52.037 -0.016 0.000 0.628 10 A CB -1.090 17.891 19.000 -0.031 0.000 0.814 10 A HN 0.477 nan 8.150 nan 0.000 0.444 11 V N -0.545 119.314 119.914 -0.092 0.000 2.307 11 V HA -0.213 3.905 4.120 -0.002 0.000 0.245 11 V C 2.761 178.899 176.094 0.074 0.000 1.045 11 V CA 2.488 64.670 62.300 -0.195 0.000 1.024 11 V CB -1.166 30.347 31.823 -0.516 0.000 0.651 11 V HN 0.588 nan 8.190 nan 0.000 0.449 12 T N 0.295 114.861 114.554 0.020 0.000 2.708 12 T HA -0.178 4.170 4.350 -0.002 0.000 0.266 12 T C 2.050 176.832 174.700 0.137 0.000 1.037 12 T CA 1.687 63.836 62.100 0.082 0.000 1.146 12 T CB -0.447 68.425 68.868 0.006 0.000 0.865 12 T HN 0.568 nan 8.240 nan 0.000 0.435 13 A N 1.087 123.961 122.820 0.089 0.000 1.865 13 A HA -0.057 4.261 4.320 -0.002 0.000 0.217 13 A C 2.271 179.908 177.584 0.088 0.000 1.191 13 A CA 1.532 53.614 52.037 0.075 0.000 0.623 13 A CB -0.974 18.051 19.000 0.042 0.000 0.826 13 A HN 0.415 nan 8.150 nan 0.000 0.444 14 L N -1.399 119.885 121.223 0.101 0.000 2.017 14 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 14 L C 2.346 179.268 176.870 0.086 0.000 1.073 14 L CA 1.702 56.528 54.840 -0.024 0.000 0.745 14 L CB -0.433 41.593 42.059 -0.056 0.000 0.894 14 L HN 0.691 nan 8.230 nan 0.000 0.432 15 W N 0.263 121.631 121.300 0.114 0.000 2.387 15 W HA -0.163 4.495 4.660 -0.003 0.000 0.272 15 W C 1.866 178.454 176.519 0.116 0.000 1.224 15 W CA 1.159 58.597 57.345 0.156 0.000 1.210 15 W CB -0.274 29.313 29.460 0.212 0.000 1.125 15 W HN 0.398 nan 8.180 nan 0.000 0.572 16 G N 0.528 109.431 108.800 0.172 0.000 2.443 16 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.219 16 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.219 16 G C 1.495 176.417 174.900 0.038 0.000 1.131 16 G CA 0.629 45.785 45.100 0.094 0.000 0.775 16 G HN 0.263 nan 8.290 nan 0.000 0.547 17 K N -0.132 120.304 120.400 0.060 0.000 2.400 17 K HA 0.190 4.508 4.320 -0.002 0.000 0.194 17 K C 0.288 176.968 176.600 0.132 0.000 1.033 17 K CA -0.227 56.149 56.287 0.148 0.000 1.021 17 K CB 0.654 33.356 32.500 0.337 0.000 0.808 17 K HN 0.137 nan 8.250 nan 0.000 0.505 18 V N 2.965 122.848 119.914 -0.050 0.000 2.614 18 V HA 0.000 4.119 4.120 -0.002 0.000 0.291 18 V C 0.223 176.172 176.094 -0.241 0.000 1.049 18 V CA -0.683 61.479 62.300 -0.229 0.000 1.038 18 V CB 0.967 32.325 31.823 -0.775 0.000 0.980 18 V HN 0.226 nan 8.190 nan 0.000 0.481 19 N N 4.007 122.602 118.700 -0.175 0.000 2.645 19 N HA 0.076 4.815 4.740 -0.002 0.000 0.233 19 N C 0.797 176.225 175.510 -0.138 0.000 1.058 19 N CA 0.023 53.002 53.050 -0.119 0.000 0.942 19 N CB 1.355 39.801 38.487 -0.069 0.000 1.210 19 N HN 0.557 nan 8.380 nan 0.000 0.512 20 V N 2.252 122.088 119.914 -0.129 0.000 2.469 20 V HA -0.194 3.924 4.120 -0.002 0.000 0.251 20 V C 1.284 177.363 176.094 -0.026 0.000 1.064 20 V CA 1.869 64.128 62.300 -0.068 0.000 1.066 20 V CB -0.224 31.629 31.823 0.051 0.000 0.667 20 V HN 0.443 nan 8.190 nan 0.000 0.461 21 D N 0.420 120.807 120.400 -0.021 0.000 2.087 21 D HA -0.230 4.409 4.640 -0.002 0.000 0.192 21 D C 2.113 178.400 176.300 -0.022 0.000 0.993 21 D CA 2.214 56.207 54.000 -0.011 0.000 0.828 21 D CB -0.295 40.499 40.800 -0.009 0.000 0.968 21 D HN 0.861 nan 8.370 nan 0.000 0.448 22 E N 0.968 121.150 120.200 -0.030 0.000 2.028 22 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 22 E C 2.212 178.790 176.600 -0.037 0.000 0.988 22 E CA 1.000 57.389 56.400 -0.018 0.000 0.799 22 E CB -0.082 29.619 29.700 0.001 0.000 0.755 22 E HN -0.014 nan 8.360 nan 0.000 0.447 23 V N 1.396 121.249 119.914 -0.102 0.000 2.490 23 V HA -0.196 3.922 4.120 -0.002 0.000 0.250 23 V C 2.477 178.501 176.094 -0.117 0.000 1.061 23 V CA 1.853 64.037 62.300 -0.193 0.000 1.064 23 V CB -0.993 30.643 31.823 -0.311 0.000 0.670 23 V HN 0.555 nan 8.190 nan 0.000 0.461 24 G N 0.259 109.020 108.800 -0.066 0.000 2.459 24 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.217 24 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.217 24 G C 1.645 176.526 174.900 -0.032 0.000 1.183 24 G CA 0.969 46.048 45.100 -0.034 0.000 0.776 24 G HN 0.572 nan 8.290 nan 0.000 0.552 25 G N 0.140 108.925 108.800 -0.026 0.000 2.418 25 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 25 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 25 G C 1.654 176.540 174.900 -0.023 0.000 1.158 25 G CA 1.085 46.174 45.100 -0.019 0.000 0.771 25 G HN 0.403 nan 8.290 nan 0.000 0.545 26 E N 0.612 120.795 120.200 -0.027 0.000 2.051 26 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 26 E C 2.994 179.568 176.600 -0.045 0.000 0.991 26 E CA 1.080 57.466 56.400 -0.024 0.000 0.799 26 E CB -0.290 29.406 29.700 -0.006 0.000 0.748 26 E HN 0.346 nan 8.360 nan 0.000 0.449 27 A N 1.104 123.886 122.820 -0.063 0.000 1.873 27 A HA -0.162 4.157 4.320 -0.002 0.000 0.215 27 A C 2.225 179.791 177.584 -0.030 0.000 1.186 27 A CA 1.153 53.155 52.037 -0.059 0.000 0.616 27 A CB -0.633 18.316 19.000 -0.084 0.000 0.823 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N -0.037 121.172 121.223 -0.023 0.000 2.056 28 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 28 L C 2.445 179.294 176.870 -0.035 0.000 1.078 28 L CA 2.144 56.977 54.840 -0.012 0.000 0.749 28 L CB -0.897 41.164 42.059 0.002 0.000 0.901 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 G N -0.932 107.846 108.800 -0.037 0.000 2.433 29 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.216 29 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.216 29 G C 1.759 176.628 174.900 -0.052 0.000 1.186 29 G CA 0.773 45.848 45.100 -0.042 0.000 0.779 29 G HN 0.342 nan 8.290 nan 0.000 0.543 30 R N -0.543 119.924 120.500 -0.055 0.000 2.105 30 R HA -0.050 4.289 4.340 -0.002 0.000 0.239 30 R C 2.530 178.781 176.300 -0.082 0.000 1.135 30 R CA 1.232 57.285 56.100 -0.078 0.000 0.967 30 R CB -0.469 29.784 30.300 -0.078 0.000 0.861 30 R HN 0.395 nan 8.270 nan 0.000 0.442 31 L N 1.015 122.224 121.223 -0.023 0.000 2.017 31 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 31 L C 1.889 178.748 176.870 -0.018 0.000 1.073 31 L CA 1.710 56.575 54.840 0.041 0.000 0.745 31 L CB -0.244 41.865 42.059 0.084 0.000 0.894 31 L HN 0.133 nan 8.230 nan 0.000 0.432 32 L N -1.682 119.523 121.223 -0.029 0.000 2.275 32 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 32 L C 2.210 179.031 176.870 -0.081 0.000 1.119 32 L CA 0.480 55.302 54.840 -0.030 0.000 0.790 32 L CB -0.578 41.471 42.059 -0.016 0.000 0.919 32 L HN 0.175 nan 8.230 nan 0.000 0.443 33 V N -1.154 118.692 119.914 -0.113 0.000 2.426 33 V HA -0.111 4.008 4.120 -0.002 0.000 0.242 33 V C 2.291 178.245 176.094 -0.234 0.000 1.036 33 V CA 0.938 63.158 62.300 -0.134 0.000 1.044 33 V CB 0.260 32.018 31.823 -0.107 0.000 0.688 33 V HN 0.133 nan 8.190 nan 0.000 0.462 34 V N -1.251 118.439 119.914 -0.373 0.000 2.548 34 V HA -0.107 4.012 4.120 -0.002 0.000 0.249 34 V C 0.754 176.248 176.094 -0.999 0.000 1.055 34 V CA 1.328 63.218 62.300 -0.683 0.000 1.065 34 V CB -0.615 30.706 31.823 -0.837 0.000 0.681 34 V HN 0.623 nan 8.190 nan 0.000 0.462 35 Y N 0.100 120.144 120.300 -0.426 0.000 2.658 35 Y HA 0.400 4.948 4.550 -0.003 0.000 0.362 35 Y C -1.735 173.683 175.900 -0.803 0.000 1.017 35 Y CA -3.180 54.304 58.100 -1.028 0.000 1.134 35 Y CB 0.273 37.998 38.460 -1.224 0.000 1.144 35 Y HN 0.135 nan 8.280 nan 0.000 0.655 36 P HA -0.196 nan 4.420 nan 0.000 0.222 36 P C 1.109 178.434 177.300 0.043 0.000 1.142 36 P CA 1.526 64.587 63.100 -0.065 0.000 0.788 36 P CB -0.075 31.642 31.700 0.029 0.000 0.767 37 W N 0.890 122.249 121.300 0.099 0.000 2.425 37 W HA -0.096 4.562 4.660 -0.003 0.000 0.277 37 W C 1.764 178.314 176.519 0.052 0.000 1.231 37 W CA 1.489 58.863 57.345 0.050 0.000 1.248 37 W CB -2.496 26.987 29.460 0.039 0.000 1.117 37 W HN -0.045 nan 8.180 nan 0.000 0.568 38 T N -1.207 113.299 114.554 -0.079 0.000 3.025 38 T HA -0.193 4.156 4.350 -0.002 0.000 0.270 38 T C 1.495 176.345 174.700 0.250 0.000 1.126 38 T CA 1.546 63.721 62.100 0.126 0.000 1.105 38 T CB -0.554 68.354 68.868 0.067 0.000 0.884 38 T HN 0.491 nan 8.240 nan 0.000 0.522 39 Q N 0.995 120.885 119.800 0.151 0.000 2.364 39 Q HA -0.061 4.277 4.340 -0.002 0.000 0.207 39 Q C 2.522 178.527 176.000 0.008 0.000 0.970 39 Q CA 0.985 56.902 55.803 0.189 0.000 0.888 39 Q CB -0.297 28.508 28.738 0.111 0.000 0.951 39 Q HN 0.775 nan 8.270 nan 0.000 0.469 40 R N -0.004 120.383 120.500 -0.189 0.000 2.170 40 R HA -0.168 4.170 4.340 -0.002 0.000 0.242 40 R C 1.101 177.020 176.300 -0.636 0.000 1.145 40 R CA 1.597 57.431 56.100 -0.442 0.000 0.984 40 R CB -0.594 29.334 30.300 -0.621 0.000 0.869 40 R HN 0.224 nan 8.270 nan 0.000 0.455 41 F N -0.107 119.572 119.950 -0.452 0.000 2.743 41 F HA 0.221 4.748 4.527 -0.000 0.000 0.297 41 F C 0.519 175.700 175.800 -1.031 0.000 1.131 41 F CA 0.069 57.575 58.000 -0.822 0.000 1.426 41 F CB 0.307 38.609 39.000 -1.163 0.000 1.116 41 F HN -0.122 nan 8.300 nan 0.000 0.583 42 F N 0.327 120.145 119.950 -0.220 0.000 2.831 42 F HA 0.198 4.723 4.527 -0.003 0.000 0.355 42 F C 1.473 177.115 175.800 -0.262 0.000 1.341 42 F CA -0.642 57.039 58.000 -0.531 0.000 1.201 42 F CB -0.451 38.032 39.000 -0.862 0.000 1.058 42 F HN 0.038 nan 8.300 nan 0.000 0.514 43 E N -0.521 119.657 120.200 -0.036 0.000 2.347 43 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 43 E C 1.533 178.190 176.600 0.095 0.000 1.008 43 E CA 1.260 57.679 56.400 0.031 0.000 0.852 43 E CB -0.143 29.555 29.700 -0.004 0.000 0.783 43 E HN 0.428 nan 8.360 nan 0.000 0.505 44 S N -0.249 115.532 115.700 0.136 0.000 2.593 44 S HA 0.104 4.572 4.470 -0.002 0.000 0.217 44 S C 1.394 176.218 174.600 0.375 0.000 0.966 44 S CA -0.391 57.936 58.200 0.210 0.000 0.914 44 S CB -0.673 62.646 63.200 0.198 0.000 0.776 44 S HN 0.322 nan 8.310 nan 0.000 0.523 45 F N 2.248 122.257 119.950 0.098 0.000 2.710 45 F HA 0.290 4.816 4.527 -0.002 0.000 0.298 45 F C 1.976 177.805 175.800 0.048 0.000 1.137 45 F CA 0.057 58.103 58.000 0.078 0.000 1.444 45 F CB 0.041 39.092 39.000 0.085 0.000 1.111 45 F HN 0.575 nan 8.300 nan 0.000 0.580 46 G N 0.737 109.674 108.800 0.228 0.000 2.475 46 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.223 46 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.223 46 G C -1.033 173.934 174.900 0.111 0.000 1.201 46 G CA -0.364 44.813 45.100 0.129 0.000 0.962 46 G HN 0.167 nan 8.290 nan 0.000 0.586 47 D N 1.027 121.473 120.400 0.077 0.000 2.358 47 D HA 0.476 5.114 4.640 -0.002 0.000 0.258 47 D C 1.210 177.548 176.300 0.062 0.000 1.223 47 D CA 0.275 54.309 54.000 0.058 0.000 0.886 47 D CB 0.168 40.991 40.800 0.037 0.000 1.120 47 D HN 0.471 nan 8.370 nan 0.000 0.482 48 L N 2.987 124.245 121.223 0.059 0.000 3.333 48 L HA 0.075 4.413 4.340 -0.002 0.000 0.299 48 L C 1.910 178.800 176.870 0.033 0.000 1.256 48 L CA -0.129 54.743 54.840 0.052 0.000 1.037 48 L CB 0.171 42.275 42.059 0.073 0.000 1.423 48 L HN 0.403 nan 8.230 nan 0.000 0.605 49 S N -0.717 115.000 115.700 0.028 0.000 2.400 49 S HA -0.083 4.386 4.470 -0.002 0.000 0.232 49 S C 1.063 175.669 174.600 0.010 0.000 1.025 49 S CA 1.248 59.460 58.200 0.019 0.000 0.993 49 S CB -0.457 62.754 63.200 0.018 0.000 0.808 49 S HN 0.520 nan 8.310 nan 0.000 0.478 50 T N -3.697 110.860 114.554 0.006 0.000 2.838 50 T HA 0.605 4.953 4.350 -0.002 0.000 0.292 50 T C -2.757 171.938 174.700 -0.010 0.000 1.113 50 T CA -1.717 60.381 62.100 -0.003 0.000 1.008 50 T CB 1.333 70.199 68.868 -0.003 0.000 1.259 50 T HN -0.183 nan 8.240 nan 0.000 0.520 51 P HA -0.044 nan 4.420 nan 0.000 0.215 51 P C 1.019 178.306 177.300 -0.022 0.000 1.153 51 P CA 1.108 64.191 63.100 -0.028 0.000 0.853 51 P CB -0.011 31.667 31.700 -0.036 0.000 0.788 52 D N -0.498 119.892 120.400 -0.017 0.000 2.144 52 D HA -0.106 4.532 4.640 -0.002 0.000 0.200 52 D C 1.962 178.257 176.300 -0.009 0.000 0.978 52 D CA 1.423 55.415 54.000 -0.014 0.000 0.833 52 D CB -0.508 40.284 40.800 -0.013 0.000 0.961 52 D HN 0.099 nan 8.370 nan 0.000 0.470 53 A N 0.978 123.796 122.820 -0.003 0.000 1.933 53 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 53 A C 2.559 180.148 177.584 0.009 0.000 1.175 53 A CA 1.134 53.174 52.037 0.005 0.000 0.628 53 A CB -0.625 18.382 19.000 0.012 0.000 0.814 53 A HN 0.127 nan 8.150 nan 0.000 0.444 54 V N -0.172 119.744 119.914 0.004 0.000 2.273 54 V HA -0.215 3.903 4.120 -0.002 0.000 0.242 54 V C 2.633 178.723 176.094 -0.006 0.000 1.035 54 V CA 1.835 64.138 62.300 0.004 0.000 1.013 54 V CB -0.636 31.182 31.823 -0.008 0.000 0.652 54 V HN 0.481 nan 8.190 nan 0.000 0.452 55 M N 0.694 120.284 119.600 -0.016 0.000 2.195 55 M HA -0.110 4.368 4.480 -0.002 0.000 0.260 55 M C 2.035 178.324 176.300 -0.017 0.000 1.066 55 M CA 2.086 57.374 55.300 -0.020 0.000 1.089 55 M CB -1.671 30.914 32.600 -0.025 0.000 1.377 55 M HN 0.465 nan 8.290 nan 0.000 0.411 56 G N -0.491 108.301 108.800 -0.014 0.000 2.986 56 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.213 56 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.213 56 G C 0.607 175.496 174.900 -0.019 0.000 1.156 56 G CA -0.293 44.797 45.100 -0.016 0.000 0.763 56 G HN 0.390 nan 8.290 nan 0.000 0.547 57 N N 1.831 120.522 118.700 -0.015 0.000 2.414 57 N HA 0.042 4.781 4.740 -0.002 0.000 0.268 57 N C -0.964 174.514 175.510 -0.054 0.000 1.286 57 N CA -1.300 51.737 53.050 -0.022 0.000 0.896 57 N CB 1.889 40.379 38.487 0.006 0.000 1.093 57 N HN 0.008 nan 8.380 nan 0.000 0.480 58 P HA -0.167 nan 4.420 nan 0.000 0.218 58 P C 0.690 177.905 177.300 -0.143 0.000 1.148 58 P CA 1.473 64.525 63.100 -0.082 0.000 0.822 58 P CB 0.406 32.065 31.700 -0.067 0.000 0.784 59 K N -0.374 119.882 120.400 -0.240 0.000 2.057 59 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 59 K C 2.167 178.473 176.600 -0.491 0.000 1.050 59 K CA 0.979 56.953 56.287 -0.521 0.000 0.935 59 K CB -0.686 31.253 32.500 -0.936 0.000 0.715 59 K HN 0.020 nan 8.250 nan 0.000 0.439 60 V N 2.377 122.160 119.914 -0.219 0.000 2.407 60 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 60 V C 2.147 178.240 176.094 -0.002 0.000 1.055 60 V CA 1.637 63.936 62.300 -0.001 0.000 1.049 60 V CB -0.375 31.467 31.823 0.032 0.000 0.662 60 V HN 0.291 nan 8.190 nan 0.000 0.455 61 K N 0.355 120.731 120.400 -0.040 0.000 2.026 61 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 61 K C 2.329 178.921 176.600 -0.014 0.000 1.048 61 K CA 1.540 57.812 56.287 -0.025 0.000 0.929 61 K CB -0.444 32.036 32.500 -0.033 0.000 0.713 61 K HN 0.470 nan 8.250 nan 0.000 0.439 62 A N 1.096 123.899 122.820 -0.029 0.000 1.898 62 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 62 A C 2.011 179.622 177.584 0.044 0.000 1.181 62 A CA 1.737 53.769 52.037 -0.009 0.000 0.620 62 A CB -0.737 18.235 19.000 -0.045 0.000 0.819 62 A HN 0.336 nan 8.150 nan 0.000 0.442 63 H N -0.393 118.670 119.070 -0.012 0.000 2.326 63 H HA -0.003 4.552 4.556 -0.002 0.000 0.301 63 H C 2.233 177.618 175.328 0.096 0.000 1.081 63 H CA 1.749 57.858 56.048 0.102 0.000 1.334 63 H CB -0.586 29.333 29.762 0.263 0.000 1.385 63 H HN 0.357 nan 8.280 nan 0.000 0.504 64 G N 0.566 109.388 108.800 0.037 0.000 2.442 64 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.219 64 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.219 64 G C 1.676 176.559 174.900 -0.027 0.000 1.141 64 G CA 1.098 46.191 45.100 -0.012 0.000 0.763 64 G HN 0.552 nan 8.290 nan 0.000 0.554 65 K N 0.635 121.026 120.400 -0.015 0.000 2.097 65 K HA -0.011 4.307 4.320 -0.002 0.000 0.205 65 K C 2.298 178.907 176.600 0.015 0.000 1.050 65 K CA 1.476 57.767 56.287 0.007 0.000 0.938 65 K CB -0.253 32.252 32.500 0.009 0.000 0.718 65 K HN 0.302 nan 8.250 nan 0.000 0.442 66 K N 0.799 121.182 120.400 -0.028 0.000 2.001 66 K HA -0.100 4.218 4.320 -0.002 0.000 0.208 66 K C 2.002 178.594 176.600 -0.014 0.000 1.048 66 K CA 1.520 57.791 56.287 -0.027 0.000 0.932 66 K CB -0.075 32.384 32.500 -0.067 0.000 0.715 66 K HN 0.052 nan 8.250 nan 0.000 0.437 67 V N 2.043 121.898 119.914 -0.098 0.000 2.255 67 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 67 V C 2.409 178.577 176.094 0.122 0.000 1.051 67 V CA 1.639 63.944 62.300 0.008 0.000 1.018 67 V CB -0.365 31.437 31.823 -0.036 0.000 0.641 67 V HN 0.421 nan 8.190 nan 0.000 0.445 68 L N 0.082 121.366 121.223 0.103 0.000 2.201 68 L HA -0.075 4.263 4.340 -0.002 0.000 0.212 68 L C 2.446 179.505 176.870 0.315 0.000 1.105 68 L CA 1.625 56.589 54.840 0.207 0.000 0.775 68 L CB -1.054 41.095 42.059 0.150 0.000 0.913 68 L HN 0.513 nan 8.230 nan 0.000 0.440 69 G N -0.596 108.329 108.800 0.209 0.000 2.404 69 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.215 69 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.215 69 G C 1.718 176.750 174.900 0.219 0.000 1.174 69 G CA 0.734 45.954 45.100 0.200 0.000 0.780 69 G HN 0.482 nan 8.290 nan 0.000 0.537 70 A N 0.202 123.153 122.820 0.219 0.000 1.933 70 A HA 0.072 4.390 4.320 -0.002 0.000 0.218 70 A C 2.173 179.962 177.584 0.343 0.000 1.175 70 A CA 1.519 53.697 52.037 0.236 0.000 0.628 70 A CB -0.508 18.649 19.000 0.262 0.000 0.814 70 A HN 0.427 nan 8.150 nan 0.000 0.444 71 F N 1.084 121.170 119.950 0.227 0.000 2.146 71 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 71 F C 2.500 178.356 175.800 0.095 0.000 1.096 71 F CA 1.788 59.913 58.000 0.208 0.000 1.275 71 F CB -0.105 38.964 39.000 0.115 0.000 1.008 71 F HN 0.199 nan 8.300 nan 0.000 0.480 72 S N 0.289 116.213 115.700 0.373 0.000 2.382 72 S HA -0.206 4.263 4.470 -0.002 0.000 0.228 72 S C 1.446 176.073 174.600 0.044 0.000 1.027 72 S CA 1.498 59.848 58.200 0.250 0.000 0.991 72 S CB -0.482 63.022 63.200 0.506 0.000 0.823 72 S HN 0.443 nan 8.310 nan 0.000 0.469 73 D N 1.330 121.772 120.400 0.069 0.000 2.144 73 D HA -0.020 4.619 4.640 -0.002 0.000 0.199 73 D C 2.161 178.434 176.300 -0.044 0.000 0.984 73 D CA 1.155 55.166 54.000 0.017 0.000 0.834 73 D CB -0.873 39.929 40.800 0.004 0.000 0.955 73 D HN 0.448 nan 8.370 nan 0.000 0.465 74 G N 0.844 109.560 108.800 -0.140 0.000 2.442 74 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 74 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 74 G C 1.550 176.315 174.900 -0.225 0.000 1.141 74 G CA 0.171 45.166 45.100 -0.175 0.000 0.763 74 G HN 0.262 nan 8.290 nan 0.000 0.554 75 L N 0.497 121.505 121.223 -0.357 0.000 2.353 75 L HA -0.001 4.338 4.340 -0.002 0.000 0.220 75 L C 2.879 179.574 176.870 -0.291 0.000 1.133 75 L CA 1.094 55.694 54.840 -0.400 0.000 0.798 75 L CB -0.350 41.359 42.059 -0.584 0.000 0.922 75 L HN 0.383 nan 8.230 nan 0.000 0.445 76 A N -1.868 120.776 122.820 -0.293 0.000 2.308 76 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 76 A C 0.508 177.640 177.584 -0.754 0.000 1.216 76 A CA 0.065 51.834 52.037 -0.447 0.000 0.864 76 A CB -0.328 18.409 19.000 -0.438 0.000 0.902 76 A HN 0.504 nan 8.150 nan 0.000 0.499 77 H N -1.421 117.557 119.070 -0.154 0.000 2.676 77 H HA 0.275 4.830 4.556 -0.003 0.000 0.238 77 H C 0.625 175.869 175.328 -0.139 0.000 1.276 77 H CA -0.457 55.506 56.048 -0.143 0.000 0.983 77 H CB 0.443 30.105 29.762 -0.167 0.000 2.000 77 H HN 0.185 nan 8.280 nan 0.000 0.584 78 L N 0.588 121.746 121.223 -0.107 0.000 2.447 78 L HA -0.122 4.217 4.340 -0.002 0.000 0.225 78 L C 1.327 178.150 176.870 -0.077 0.000 1.148 78 L CA 1.498 56.269 54.840 -0.115 0.000 0.808 78 L CB -0.104 41.858 42.059 -0.162 0.000 0.928 78 L HN 0.426 nan 8.230 nan 0.000 0.448 79 D N -1.325 119.042 120.400 -0.054 0.000 2.271 79 D HA -0.029 4.609 4.640 -0.002 0.000 0.206 79 D C 0.560 176.842 176.300 -0.030 0.000 0.967 79 D CA 0.537 54.513 54.000 -0.039 0.000 0.867 79 D CB 0.201 40.982 40.800 -0.032 0.000 0.960 79 D HN 0.190 nan 8.370 nan 0.000 0.509 80 N N 0.123 118.811 118.700 -0.020 0.000 2.711 80 N HA 0.141 4.879 4.740 -0.002 0.000 0.263 80 N C 0.470 175.950 175.510 -0.050 0.000 1.667 80 N CA -0.051 52.976 53.050 -0.039 0.000 0.785 80 N CB 0.139 38.600 38.487 -0.042 0.000 1.231 80 N HN -0.074 nan 8.380 nan 0.000 0.503 81 L N 0.614 121.819 121.223 -0.030 0.000 2.056 81 L HA -0.040 4.298 4.340 -0.002 0.000 0.207 81 L C 1.997 178.895 176.870 0.046 0.000 1.078 81 L CA 0.951 55.820 54.840 0.049 0.000 0.749 81 L CB -0.117 41.978 42.059 0.060 0.000 0.901 81 L HN 0.375 nan 8.230 nan 0.000 0.433 82 K N 0.095 120.432 120.400 -0.104 0.000 2.063 82 K HA -0.135 4.183 4.320 -0.002 0.000 0.208 82 K C 2.106 178.584 176.600 -0.204 0.000 1.048 82 K CA 1.426 57.511 56.287 -0.337 0.000 0.928 82 K CB -0.536 31.632 32.500 -0.553 0.000 0.713 82 K HN 0.397 nan 8.250 nan 0.000 0.442 83 G N 1.217 109.940 108.800 -0.128 0.000 2.453 83 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 83 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 83 G C 1.528 176.361 174.900 -0.112 0.000 1.201 83 G CA 1.412 46.459 45.100 -0.088 0.000 0.784 83 G HN 0.209 nan 8.290 nan 0.000 0.545 84 T N 0.962 115.395 114.554 -0.203 0.000 2.665 84 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 84 T C 1.887 176.334 174.700 -0.421 0.000 1.035 84 T CA 1.310 63.170 62.100 -0.400 0.000 1.151 84 T CB -0.363 68.173 68.868 -0.553 0.000 0.862 84 T HN 0.264 nan 8.240 nan 0.000 0.438 85 F N 0.705 120.620 119.950 -0.058 0.000 2.765 85 F HA 0.424 4.950 4.527 -0.002 0.000 0.302 85 F C 2.213 178.056 175.800 0.072 0.000 1.111 85 F CA -0.299 57.691 58.000 -0.016 0.000 1.359 85 F CB -0.273 38.693 39.000 -0.057 0.000 1.097 85 F HN 0.109 nan 8.300 nan 0.000 0.577 86 A N 0.519 123.488 122.820 0.248 0.000 1.883 86 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 86 A C 2.353 180.028 177.584 0.153 0.000 1.186 86 A CA 2.568 54.780 52.037 0.292 0.000 0.624 86 A CB -1.298 17.852 19.000 0.251 0.000 0.822 86 A HN 0.395 nan 8.150 nan 0.000 0.444 87 T N -2.153 112.462 114.554 0.100 0.000 2.867 87 T HA -0.046 4.303 4.350 -0.002 0.000 0.268 87 T C 1.677 176.443 174.700 0.110 0.000 1.057 87 T CA 1.287 63.431 62.100 0.073 0.000 1.136 87 T CB -0.307 68.586 68.868 0.041 0.000 0.874 87 T HN 0.095 nan 8.240 nan 0.000 0.466 88 L N 1.582 122.904 121.223 0.165 0.000 2.056 88 L HA 0.103 4.442 4.340 -0.002 0.000 0.207 88 L C 2.931 179.961 176.870 0.267 0.000 1.078 88 L CA 1.355 56.346 54.840 0.252 0.000 0.749 88 L CB -1.303 40.937 42.059 0.301 0.000 0.901 88 L HN 0.379 nan 8.230 nan 0.000 0.433 89 S N -0.850 114.965 115.700 0.191 0.000 2.359 89 S HA -0.231 4.237 4.470 -0.002 0.000 0.224 89 S C 1.929 176.575 174.600 0.077 0.000 1.035 89 S CA 1.628 59.929 58.200 0.169 0.000 1.018 89 S CB -0.129 63.172 63.200 0.168 0.000 0.876 89 S HN 0.519 nan 8.310 nan 0.000 0.448 90 E N 0.132 120.353 120.200 0.035 0.000 2.058 90 E HA -0.160 4.188 4.350 -0.002 0.000 0.194 90 E C 2.074 178.649 176.600 -0.042 0.000 0.997 90 E CA 1.421 57.806 56.400 -0.026 0.000 0.801 90 E CB -0.280 29.417 29.700 -0.004 0.000 0.746 90 E HN 0.435 nan 8.360 nan 0.000 0.450 91 L N 0.293 121.531 121.223 0.025 0.000 2.017 91 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 91 L C 2.007 178.826 176.870 -0.085 0.000 1.073 91 L CA 1.968 56.797 54.840 -0.018 0.000 0.745 91 L CB -0.302 41.772 42.059 0.024 0.000 0.894 91 L HN 0.134 nan 8.230 nan 0.000 0.432 92 H N -2.070 116.985 119.070 -0.024 0.000 2.387 92 H HA -0.195 4.359 4.556 -0.003 0.000 0.299 92 H C 2.351 177.601 175.328 -0.130 0.000 1.090 92 H CA 1.865 57.939 56.048 0.043 0.000 1.332 92 H CB -0.554 29.428 29.762 0.368 0.000 1.386 92 H HN 0.582 nan 8.280 nan 0.000 0.516 93 C N 0.451 119.523 119.300 -0.379 0.000 2.610 93 C HA -0.104 4.354 4.460 -0.002 0.000 0.285 93 C C 2.303 177.076 174.990 -0.362 0.000 1.267 93 C CA 1.180 59.723 59.018 -0.793 0.000 1.716 93 C CB -0.533 26.416 27.740 -1.317 0.000 2.117 93 C HN 0.555 nan 8.230 nan 0.000 0.481 94 D N 0.114 120.352 120.400 -0.270 0.000 2.183 94 D HA -0.051 4.588 4.640 -0.002 0.000 0.203 94 D C 2.100 178.242 176.300 -0.263 0.000 0.969 94 D CA 1.283 55.192 54.000 -0.151 0.000 0.842 94 D CB -0.228 40.555 40.800 -0.027 0.000 0.957 94 D HN 0.460 nan 8.370 nan 0.000 0.484 95 K N -0.364 119.833 120.400 -0.339 0.000 2.240 95 K HA 0.264 4.582 4.320 -0.002 0.000 0.202 95 K C 2.106 178.351 176.600 -0.593 0.000 1.053 95 K CA 0.120 56.192 56.287 -0.359 0.000 0.973 95 K CB 0.106 32.495 32.500 -0.185 0.000 0.924 95 K HN -0.012 nan 8.250 nan 0.000 0.477 96 L N 0.094 121.029 121.223 -0.479 0.000 2.209 96 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 96 L C -0.226 176.487 176.870 -0.262 0.000 1.094 96 L CA 0.386 55.022 54.840 -0.340 0.000 0.790 96 L CB -0.540 41.333 42.059 -0.309 0.000 0.932 96 L HN 0.432 nan 8.230 nan 0.000 0.447 97 H N -1.126 117.958 119.070 0.023 0.000 2.819 97 H HA -0.095 4.459 4.556 -0.002 0.000 0.315 97 H C -0.378 175.059 175.328 0.181 0.000 1.242 97 H CA 0.104 56.206 56.048 0.091 0.000 1.157 97 H CB -2.262 27.554 29.762 0.090 0.000 1.451 97 H HN 0.093 nan 8.280 nan 0.000 0.430 98 V N 1.627 121.632 119.914 0.151 0.000 2.368 98 V HA 0.035 4.153 4.120 -0.002 0.000 0.266 98 V C 1.011 177.104 176.094 -0.003 0.000 1.045 98 V CA -0.534 61.694 62.300 -0.120 0.000 0.899 98 V CB 1.628 33.239 31.823 -0.355 0.000 1.006 98 V HN 0.304 nan 8.190 nan 0.000 0.470 99 D N 7.786 128.192 120.400 0.011 0.000 2.531 99 D HA 0.042 4.680 4.640 -0.002 0.000 0.239 99 D C -1.479 174.540 176.300 -0.468 0.000 1.144 99 D CA -1.491 52.446 54.000 -0.106 0.000 0.869 99 D CB 1.749 42.562 40.800 0.021 0.000 1.160 99 D HN 0.239 nan 8.370 nan 0.000 0.484 100 P HA -0.133 nan 4.420 nan 0.000 0.223 100 P C 0.936 177.944 177.300 -0.487 0.000 1.144 100 P CA 0.760 63.408 63.100 -0.753 0.000 0.783 100 P CB 0.286 31.665 31.700 -0.535 0.000 0.771 101 E N 0.362 120.381 120.200 -0.303 0.000 2.160 101 E HA -0.202 4.146 4.350 -0.002 0.000 0.195 101 E C 1.562 178.060 176.600 -0.171 0.000 0.991 101 E CA 1.493 57.797 56.400 -0.160 0.000 0.810 101 E CB -1.122 28.532 29.700 -0.076 0.000 0.742 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -1.037 117.497 118.700 -0.278 0.000 2.094 102 N HA -0.171 4.567 4.740 -0.002 0.000 0.191 102 N C 1.229 176.652 175.510 -0.145 0.000 1.023 102 N CA 1.504 54.415 53.050 -0.233 0.000 0.857 102 N CB -0.247 38.034 38.487 -0.344 0.000 1.013 102 N HN 0.172 nan 8.380 nan 0.000 0.426 103 F N 1.166 121.073 119.950 -0.073 0.000 2.234 103 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 103 F C 2.131 177.895 175.800 -0.061 0.000 1.087 103 F CA 0.748 58.698 58.000 -0.083 0.000 1.340 103 F CB -0.513 38.409 39.000 -0.131 0.000 1.031 103 F HN 0.044 nan 8.300 nan 0.000 0.500 104 R N 0.441 120.982 120.500 0.068 0.000 2.093 104 R HA 0.007 4.346 4.340 -0.002 0.000 0.224 104 R C 2.174 178.473 176.300 -0.002 0.000 1.101 104 R CA 0.936 57.057 56.100 0.035 0.000 0.979 104 R CB -1.047 29.258 30.300 0.008 0.000 0.877 104 R HN 0.333 nan 8.270 nan 0.000 0.441 105 L N 1.031 122.215 121.223 -0.066 0.000 2.017 105 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 105 L C 2.562 179.417 176.870 -0.024 0.000 1.073 105 L CA 0.946 55.693 54.840 -0.155 0.000 0.745 105 L CB -0.531 41.325 42.059 -0.339 0.000 0.894 105 L HN 0.123 nan 8.230 nan 0.000 0.432 106 L N 0.289 121.525 121.223 0.023 0.000 2.083 106 L HA -0.097 4.241 4.340 -0.002 0.000 0.209 106 L C 2.336 179.226 176.870 0.032 0.000 1.083 106 L CA 2.069 56.939 54.840 0.050 0.000 0.752 106 L CB -1.003 41.104 42.059 0.080 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 G N -0.721 108.110 108.800 0.053 0.000 2.446 107 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.217 107 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.217 107 G C 1.446 176.389 174.900 0.072 0.000 1.168 107 G CA 0.908 46.049 45.100 0.068 0.000 0.771 107 G HN 0.453 nan 8.290 nan 0.000 0.551 108 N N 0.254 118.996 118.700 0.069 0.000 2.142 108 N HA -0.083 4.656 4.740 -0.002 0.000 0.186 108 N C 2.344 177.902 175.510 0.080 0.000 1.023 108 N CA 0.979 54.080 53.050 0.086 0.000 0.852 108 N CB -0.572 37.965 38.487 0.083 0.000 0.998 108 N HN 0.184 nan 8.380 nan 0.000 0.424 109 V N 1.425 121.387 119.914 0.079 0.000 2.287 109 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 109 V C 2.379 178.467 176.094 -0.008 0.000 1.053 109 V CA 1.156 63.489 62.300 0.055 0.000 1.027 109 V CB -0.574 31.295 31.823 0.077 0.000 0.646 109 V HN 0.215 nan 8.190 nan 0.000 0.447 110 L N 0.066 121.273 121.223 -0.026 0.000 2.013 110 L HA -0.154 4.184 4.340 -0.002 0.000 0.212 110 L C 2.357 179.175 176.870 -0.088 0.000 1.073 110 L CA 1.974 56.767 54.840 -0.078 0.000 0.753 110 L CB -0.606 41.381 42.059 -0.120 0.000 0.890 110 L HN 0.141 nan 8.230 nan 0.000 0.432 111 V N -1.191 118.716 119.914 -0.013 0.000 2.407 111 V HA -0.356 3.762 4.120 -0.002 0.000 0.248 111 V C 2.630 178.647 176.094 -0.128 0.000 1.055 111 V CA 1.872 64.169 62.300 -0.005 0.000 1.049 111 V CB -0.842 31.098 31.823 0.194 0.000 0.662 111 V HN 0.662 nan 8.190 nan 0.000 0.455 112 C N -0.888 118.383 119.300 -0.048 0.000 2.446 112 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 112 C C 2.748 177.683 174.990 -0.092 0.000 1.275 112 C CA 0.704 59.694 59.018 -0.047 0.000 1.727 112 C CB -0.753 26.981 27.740 -0.010 0.000 2.010 112 C HN 0.439 nan 8.230 nan 0.000 0.486 113 V N 1.118 120.960 119.914 -0.120 0.000 2.343 113 V HA -0.214 3.904 4.120 -0.002 0.000 0.247 113 V C 2.306 178.269 176.094 -0.217 0.000 1.051 113 V CA 1.853 64.073 62.300 -0.132 0.000 1.036 113 V CB -0.560 31.148 31.823 -0.192 0.000 0.654 113 V HN 0.561 nan 8.190 nan 0.000 0.451 114 L N -0.115 120.890 121.223 -0.364 0.000 2.093 114 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 114 L C 2.690 179.239 176.870 -0.535 0.000 1.085 114 L CA 1.395 55.958 54.840 -0.461 0.000 0.755 114 L CB -0.803 40.771 42.059 -0.809 0.000 0.904 114 L HN 0.357 nan 8.230 nan 0.000 0.435 115 A N -0.950 121.469 122.820 -0.668 0.000 1.898 115 A HA -0.254 4.064 4.320 -0.002 0.000 0.216 115 A C 2.260 179.848 177.584 0.006 0.000 1.181 115 A CA 1.443 53.299 52.037 -0.303 0.000 0.620 115 A CB -0.927 18.033 19.000 -0.066 0.000 0.819 115 A HN 0.476 nan 8.150 nan 0.000 0.442 116 H N -1.237 117.796 119.070 -0.061 0.000 2.319 116 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 116 H C 2.039 177.367 175.328 -0.001 0.000 1.092 116 H CA 2.076 58.129 56.048 0.008 0.000 1.302 116 H CB -0.138 29.663 29.762 0.066 0.000 1.373 116 H HN 0.727 nan 8.280 nan 0.000 0.497 117 H N -1.407 117.505 119.070 -0.263 0.000 2.333 117 H HA -0.087 4.467 4.556 -0.003 0.000 0.302 117 H C 1.704 176.691 175.328 -0.569 0.000 1.075 117 H CA 1.098 56.857 56.048 -0.481 0.000 1.348 117 H CB -0.005 29.423 29.762 -0.557 0.000 1.393 117 H HN 0.333 nan 8.280 nan 0.000 0.509 118 F N 0.535 120.477 119.950 -0.014 0.000 2.776 118 F HA 0.139 4.664 4.527 -0.003 0.000 0.300 118 F C 1.904 177.726 175.800 0.038 0.000 1.116 118 F CA 0.331 58.341 58.000 0.017 0.000 1.375 118 F CB 0.249 39.290 39.000 0.068 0.000 1.109 118 F HN 0.249 nan 8.300 nan 0.000 0.585 119 G N 1.766 110.645 108.800 0.133 0.000 2.634 119 G HA2 -0.482 3.477 3.960 -0.002 0.000 0.309 119 G HA3 -0.482 3.477 3.960 -0.002 0.000 0.309 119 G C 1.490 176.502 174.900 0.186 0.000 1.265 119 G CA 0.732 45.901 45.100 0.115 0.000 0.998 119 G HN 0.325 nan 8.290 nan 0.000 0.551 120 K N 1.656 122.137 120.400 0.135 0.000 2.281 120 K HA -0.092 4.227 4.320 -0.002 0.000 0.203 120 K C 2.097 178.784 176.600 0.146 0.000 1.046 120 K CA 2.466 58.828 56.287 0.125 0.000 0.938 120 K CB -0.362 32.187 32.500 0.081 0.000 0.737 120 K HN 0.742 nan 8.250 nan 0.000 0.458 121 E N -0.434 119.881 120.200 0.192 0.000 2.268 121 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 121 E C -0.279 176.442 176.600 0.202 0.000 0.995 121 E CA 0.156 56.668 56.400 0.187 0.000 0.836 121 E CB -0.042 29.809 29.700 0.252 0.000 0.763 121 E HN 0.246 nan 8.360 nan 0.000 0.491 122 F N 2.391 122.398 119.950 0.096 0.000 2.626 122 F HA 0.073 4.598 4.527 -0.002 0.000 0.353 122 F C 0.225 176.064 175.800 0.066 0.000 1.230 122 F CA -0.357 57.684 58.000 0.068 0.000 1.298 122 F CB -0.343 38.714 39.000 0.095 0.000 1.670 122 F HN -0.209 nan 8.300 nan 0.000 0.633 123 T N 1.914 116.416 114.554 -0.086 0.000 2.860 123 T HA 0.178 4.527 4.350 -0.002 0.000 0.299 123 T C -1.542 173.055 174.700 -0.171 0.000 1.045 123 T CA -1.445 60.606 62.100 -0.080 0.000 1.071 123 T CB 1.153 69.992 68.868 -0.049 0.000 0.985 123 T HN 0.169 nan 8.240 nan 0.000 0.537 124 P HA -0.120 nan 4.420 nan 0.000 0.217 124 P C -1.287 175.952 177.300 -0.102 0.000 1.162 124 P CA 1.688 64.747 63.100 -0.068 0.000 0.901 124 P CB -1.140 30.548 31.700 -0.021 0.000 0.793 125 P HA -0.042 nan 4.420 nan 0.000 0.221 125 P C 1.593 178.821 177.300 -0.121 0.000 1.150 125 P CA 0.944 63.994 63.100 -0.083 0.000 0.800 125 P CB -0.371 31.294 31.700 -0.058 0.000 0.787 126 V N 0.271 120.067 119.914 -0.197 0.000 2.488 126 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 126 V C 2.881 178.787 176.094 -0.313 0.000 1.046 126 V CA 1.611 63.778 62.300 -0.222 0.000 1.053 126 V CB -1.055 30.627 31.823 -0.235 0.000 0.679 126 V HN 0.162 nan 8.190 nan 0.000 0.458 127 Q N 0.170 119.639 119.800 -0.553 0.000 2.084 127 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 127 Q C 2.257 178.237 176.000 -0.034 0.000 0.978 127 Q CA 1.981 57.541 55.803 -0.404 0.000 0.844 127 Q CB -0.246 28.339 28.738 -0.255 0.000 0.898 127 Q HN 0.612 nan 8.270 nan 0.000 0.426 128 A N 0.823 123.614 122.820 -0.049 0.000 1.940 128 A HA -0.154 4.164 4.320 -0.002 0.000 0.219 128 A C 2.259 179.842 177.584 -0.002 0.000 1.176 128 A CA 1.801 53.836 52.037 -0.004 0.000 0.631 128 A CB -0.894 18.096 19.000 -0.016 0.000 0.814 128 A HN 0.574 nan 8.150 nan 0.000 0.446 129 A N -1.584 121.213 122.820 -0.037 0.000 1.873 129 A HA -0.042 4.276 4.320 -0.002 0.000 0.215 129 A C 2.088 179.608 177.584 -0.107 0.000 1.186 129 A CA 1.479 53.457 52.037 -0.098 0.000 0.616 129 A CB -0.795 18.113 19.000 -0.153 0.000 0.823 129 A HN 0.554 nan 8.150 nan 0.000 0.442 130 Y N 0.391 120.706 120.300 0.026 0.000 2.224 130 Y HA -0.217 4.331 4.550 -0.002 0.000 0.289 130 Y C 2.870 178.840 175.900 0.117 0.000 1.146 130 Y CA 1.740 59.914 58.100 0.123 0.000 1.182 130 Y CB -0.092 38.541 38.460 0.288 0.000 0.983 130 Y HN 0.320 nan 8.280 nan 0.000 0.524 131 Q N 0.521 120.448 119.800 0.210 0.000 2.061 131 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 131 Q C 2.091 178.144 176.000 0.088 0.000 0.984 131 Q CA 1.527 57.420 55.803 0.149 0.000 0.846 131 Q CB -0.399 28.408 28.738 0.114 0.000 0.902 131 Q HN 0.494 nan 8.270 nan 0.000 0.421 132 K N 0.007 120.432 120.400 0.042 0.000 2.063 132 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 132 K C 2.231 178.823 176.600 -0.012 0.000 1.048 132 K CA 1.295 57.587 56.287 0.008 0.000 0.928 132 K CB -0.096 32.390 32.500 -0.024 0.000 0.713 132 K HN -0.011 nan 8.250 nan 0.000 0.442 133 V N 1.197 121.091 119.914 -0.034 0.000 2.270 133 V HA -0.225 3.893 4.120 -0.002 0.000 0.245 133 V C 2.352 178.457 176.094 0.018 0.000 1.043 133 V CA 1.927 64.186 62.300 -0.068 0.000 1.014 133 V CB -0.522 31.193 31.823 -0.181 0.000 0.645 133 V HN 0.278 nan 8.190 nan 0.000 0.447 134 V N -0.540 119.462 119.914 0.146 0.000 2.490 134 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 134 V C 2.402 178.551 176.094 0.092 0.000 1.061 134 V CA 1.933 64.351 62.300 0.197 0.000 1.064 134 V CB -1.216 30.749 31.823 0.237 0.000 0.670 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.305 124.161 122.820 0.060 0.000 1.898 135 A HA 0.120 4.438 4.320 -0.002 0.000 0.216 135 A C 2.405 179.987 177.584 -0.003 0.000 1.181 135 A CA 1.754 53.810 52.037 0.032 0.000 0.620 135 A CB -1.475 17.545 19.000 0.033 0.000 0.819 135 A HN 0.701 nan 8.150 nan 0.000 0.442 136 G N -0.408 108.379 108.800 -0.022 0.000 2.418 136 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.217 136 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.217 136 G C 1.509 176.353 174.900 -0.093 0.000 1.158 136 G CA 1.322 46.392 45.100 -0.050 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.599 121.433 119.914 -0.132 0.000 2.295 137 V HA -0.122 3.997 4.120 -0.002 0.000 0.246 137 V C 3.341 179.241 176.094 -0.324 0.000 1.049 137 V CA 1.998 64.118 62.300 -0.301 0.000 1.024 137 V CB -0.958 30.678 31.823 -0.311 0.000 0.648 137 V HN 0.476 nan 8.190 nan 0.000 0.447 138 A N 0.396 123.131 122.820 -0.142 0.000 1.908 138 A HA -0.300 4.018 4.320 -0.002 0.000 0.218 138 A C 2.051 179.606 177.584 -0.049 0.000 1.181 138 A CA 2.455 54.455 52.037 -0.063 0.000 0.627 138 A CB -0.915 18.119 19.000 0.058 0.000 0.818 138 A HN 0.713 nan 8.150 nan 0.000 0.445 139 N N 0.002 118.679 118.700 -0.039 0.000 2.084 139 N HA -0.079 4.660 4.740 -0.002 0.000 0.190 139 N C 2.028 177.546 175.510 0.012 0.000 1.030 139 N CA 1.055 54.104 53.050 -0.001 0.000 0.849 139 N CB -0.289 38.198 38.487 0.000 0.000 1.012 139 N HN 0.495 nan 8.380 nan 0.000 0.423 140 A N 1.364 124.151 122.820 -0.056 0.000 1.908 140 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 140 A C 2.117 179.744 177.584 0.073 0.000 1.181 140 A CA 1.182 53.203 52.037 -0.027 0.000 0.627 140 A CB -0.769 18.211 19.000 -0.033 0.000 0.818 140 A HN 0.223 nan 8.150 nan 0.000 0.445 141 L N -1.370 119.733 121.223 -0.201 0.000 2.291 141 L HA -0.079 4.260 4.340 -0.002 0.000 0.214 141 L C 2.624 179.528 176.870 0.057 0.000 1.120 141 L CA 0.757 55.408 54.840 -0.314 0.000 0.799 141 L CB -0.170 41.235 42.059 -1.091 0.000 0.925 141 L HN 0.461 nan 8.230 nan 0.000 0.446 142 A N -1.215 121.681 122.820 0.126 0.000 2.267 142 A HA -0.081 4.238 4.320 -0.002 0.000 0.213 142 A C 1.858 179.601 177.584 0.264 0.000 1.192 142 A CA 0.415 52.543 52.037 0.152 0.000 0.851 142 A CB -0.622 18.374 19.000 -0.007 0.000 0.881 142 A HN 0.624 nan 8.150 nan 0.000 0.494 143 H N -0.170 118.993 119.070 0.155 0.000 2.387 143 H HA -0.009 4.546 4.556 -0.002 0.000 0.299 143 H C 1.127 176.568 175.328 0.187 0.000 1.099 143 H CA 1.928 58.059 56.048 0.138 0.000 1.315 143 H CB 0.090 29.905 29.762 0.087 0.000 1.380 143 H HN 0.146 nan 8.280 nan 0.000 0.513 144 K N 0.532 120.754 120.400 -0.296 0.000 2.417 144 K HA 0.043 4.361 4.320 -0.002 0.000 0.196 144 K C -0.601 176.059 176.600 0.099 0.000 1.023 144 K CA -0.168 55.986 56.287 -0.221 0.000 1.122 144 K CB -0.066 32.258 32.500 -0.292 0.000 0.850 144 K HN 0.405 nan 8.250 nan 0.000 0.521 145 Y N 1.218 121.539 120.300 0.036 0.000 2.379 145 Y HA -0.010 4.538 4.550 -0.003 0.000 0.337 145 Y C 1.148 177.110 175.900 0.103 0.000 1.238 145 Y CA 0.122 58.255 58.100 0.055 0.000 1.405 145 Y CB 0.589 39.072 38.460 0.040 0.000 1.310 145 Y HN 0.288 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.148 119.070 0.130 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.095 56.048 0.078 0.000 1.023 146 H CB 0.000 29.779 29.762 0.028 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496