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 3k8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRRVAIGTD HPAFAIHENL ILYVKEAGDE FVPVYCGPKT AESVDYPDFA DATA SEQUENCE SRVAEMVARK EVEFGVLACG SGIGMSIAAN KVPGVRAALC HDHYTAAMSR DATA SEQUENCE IHNDANIVCV GERTTGVEVI REIIITFLQT PFSGEERHVR RIEKIRAIEA DATA SEQUENCE SH 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 T N 1.495 116.019 114.554 -0.050 0.000 2.882 2 T HA 0.655 5.007 4.350 0.003 0.000 0.287 2 T C -0.150 174.520 174.700 -0.049 0.000 1.014 2 T CA -0.630 61.425 62.100 -0.074 0.000 1.049 2 T CB 1.116 69.956 68.868 -0.047 0.000 1.001 2 T HN 0.442 nan 8.240 nan 0.000 0.525 3 R N 2.213 122.677 120.500 -0.060 0.000 2.360 3 R HA 0.411 4.753 4.340 0.003 0.000 0.318 3 R C -0.153 176.254 176.300 0.180 0.000 0.950 3 R CA -0.783 55.348 56.100 0.051 0.000 0.837 3 R CB 1.568 31.931 30.300 0.106 0.000 1.165 3 R HN 0.626 nan 8.270 nan 0.000 0.458 4 R N 1.326 121.915 120.500 0.148 0.000 2.539 4 R HA 0.376 4.718 4.340 0.003 0.000 0.275 4 R C -0.334 176.118 176.300 0.252 0.000 1.077 4 R CA -0.479 55.724 56.100 0.172 0.000 1.097 4 R CB 1.084 31.446 30.300 0.103 0.000 1.018 4 R HN 0.259 nan 8.270 nan 0.000 0.483 5 V N 1.759 121.826 119.914 0.254 0.000 2.509 5 V HA 0.351 4.473 4.120 0.003 0.000 0.289 5 V C -0.265 175.945 176.094 0.192 0.000 1.026 5 V CA -1.006 61.463 62.300 0.283 0.000 0.872 5 V CB 1.466 33.469 31.823 0.300 0.000 1.017 5 V HN 0.936 nan 8.190 nan 0.000 0.436 6 A N 5.902 128.820 122.820 0.163 0.000 2.327 6 A HA 0.888 5.209 4.320 0.003 0.000 0.283 6 A C -0.507 177.142 177.584 0.108 0.000 1.127 6 A CA -0.234 51.873 52.037 0.117 0.000 0.810 6 A CB 0.404 19.455 19.000 0.085 0.000 1.066 6 A HN 0.790 nan 8.150 nan 0.000 0.492 7 I N 1.669 122.299 120.570 0.100 0.000 2.436 7 I HA 0.574 4.746 4.170 0.003 0.000 0.289 7 I C 0.587 176.725 176.117 0.035 0.000 1.010 7 I CA -0.173 61.193 61.300 0.110 0.000 1.098 7 I CB 2.376 40.508 38.000 0.220 0.000 1.266 7 I HN 0.720 nan 8.210 nan 0.000 0.434 8 G N 2.771 111.600 108.800 0.048 0.000 2.571 8 G HA2 0.724 4.686 3.960 0.003 0.000 0.304 8 G HA3 0.724 4.686 3.960 0.003 0.000 0.304 8 G C -0.939 173.980 174.900 0.031 0.000 1.314 8 G CA -0.441 44.674 45.100 0.026 0.000 0.975 8 G HN 0.554 nan 8.290 nan 0.000 0.485 9 T N -1.234 113.281 114.554 -0.066 0.000 2.865 9 T HA 0.713 5.065 4.350 0.003 0.000 0.294 9 T C -0.929 173.623 174.700 -0.246 0.000 1.119 9 T CA -0.557 61.504 62.100 -0.064 0.000 1.007 9 T CB 2.418 71.306 68.868 0.034 0.000 1.225 9 T HN 0.630 nan 8.240 nan 0.000 0.515 10 D N -0.544 119.791 120.400 -0.108 0.000 2.595 10 D HA 0.244 4.885 4.640 0.003 0.000 0.268 10 D C 1.628 177.903 176.300 -0.041 0.000 1.181 10 D CA -0.409 53.538 54.000 -0.087 0.000 1.085 10 D CB -0.155 40.718 40.800 0.122 0.000 1.186 10 D HN 0.833 nan 8.370 nan 0.000 0.621 11 H N -1.359 117.704 119.070 -0.013 0.000 2.352 11 H HA -0.034 4.524 4.556 0.003 0.000 0.299 11 H C -1.209 174.181 175.328 0.104 0.000 1.097 11 H CA 1.531 57.599 56.048 0.033 0.000 1.311 11 H CB -2.432 27.336 29.762 0.010 0.000 1.377 11 H HN 0.301 nan 8.280 nan 0.000 0.504 12 P HA 0.061 nan 4.420 nan 0.000 0.222 12 P C 1.332 178.623 177.300 -0.014 0.000 1.153 12 P CA 1.677 64.716 63.100 -0.103 0.000 0.798 12 P CB -0.090 31.496 31.700 -0.190 0.000 0.796 13 A N -1.044 121.768 122.820 -0.014 0.000 2.218 13 A HA 0.008 4.330 4.320 0.003 0.000 0.209 13 A C 1.819 179.454 177.584 0.085 0.000 1.168 13 A CA -0.026 52.023 52.037 0.019 0.000 0.804 13 A CB -1.547 17.455 19.000 0.004 0.000 0.834 13 A HN 0.116 nan 8.150 nan 0.000 0.482 14 F N 1.476 121.436 119.950 0.017 0.000 2.161 14 F HA -0.138 4.391 4.527 0.003 0.000 0.300 14 F C 2.230 178.114 175.800 0.141 0.000 1.089 14 F CA 1.228 59.277 58.000 0.081 0.000 1.282 14 F CB -0.406 38.620 39.000 0.044 0.000 1.010 14 F HN 0.232 nan 8.300 nan 0.000 0.485 15 A N 0.950 123.658 122.820 -0.186 0.000 2.076 15 A HA -0.095 4.227 4.320 0.003 0.000 0.220 15 A C 1.932 179.328 177.584 -0.315 0.000 1.160 15 A CA 1.658 53.510 52.037 -0.308 0.000 0.653 15 A CB -1.431 17.518 19.000 -0.085 0.000 0.801 15 A HN 0.692 nan 8.150 nan 0.000 0.455 16 I N -3.130 117.308 120.570 -0.219 0.000 3.889 16 I HA 0.252 4.424 4.170 0.003 0.000 0.332 16 I C 1.352 177.308 176.117 -0.268 0.000 1.493 16 I CA 0.283 61.448 61.300 -0.225 0.000 1.158 16 I CB -0.525 37.408 38.000 -0.111 0.000 1.117 16 I HN 0.366 nan 8.210 nan 0.000 0.411 17 H N -0.405 118.466 119.070 -0.331 0.000 2.423 17 H HA 0.012 4.570 4.556 0.003 0.000 0.297 17 H C 1.770 176.873 175.328 -0.375 0.000 1.075 17 H CA 1.491 57.355 56.048 -0.307 0.000 1.342 17 H CB -0.129 29.432 29.762 -0.335 0.000 1.395 17 H HN 0.377 nan 8.280 nan 0.000 0.530 18 E N 0.639 120.306 120.200 -0.887 0.000 2.371 18 E HA -0.086 4.266 4.350 0.003 0.000 0.194 18 E C 1.227 177.536 176.600 -0.485 0.000 1.012 18 E CA 0.110 56.153 56.400 -0.595 0.000 0.860 18 E CB -0.035 29.320 29.700 -0.575 0.000 0.811 18 E HN 0.641 nan 8.360 nan 0.000 0.502 19 N N 0.593 118.969 118.700 -0.540 0.000 2.058 19 N HA -0.146 4.596 4.740 0.003 0.000 0.191 19 N C 2.146 176.991 175.510 -1.109 0.000 1.037 19 N CA 1.026 53.586 53.050 -0.816 0.000 0.848 19 N CB -0.180 37.944 38.487 -0.604 0.000 1.021 19 N HN 0.200 nan 8.380 nan 0.000 0.422 20 L N 1.141 122.028 121.223 -0.559 0.000 2.046 20 L HA -0.141 4.200 4.340 0.003 0.000 0.208 20 L C 2.373 179.133 176.870 -0.183 0.000 1.077 20 L CA 0.949 55.629 54.840 -0.267 0.000 0.747 20 L CB -0.517 41.509 42.059 -0.055 0.000 0.896 20 L HN 0.111 nan 8.230 nan 0.000 0.432 21 I N -0.359 120.106 120.570 -0.174 0.000 2.163 21 I HA -0.325 3.847 4.170 0.003 0.000 0.243 21 I C 2.529 178.585 176.117 -0.102 0.000 1.085 21 I CA 1.167 62.416 61.300 -0.085 0.000 1.347 21 I CB -0.303 37.643 38.000 -0.091 0.000 1.044 21 I HN 0.218 nan 8.210 nan 0.000 0.408 22 L N 0.233 121.324 121.223 -0.220 0.000 2.017 22 L HA -0.244 4.098 4.340 0.003 0.000 0.208 22 L C 2.406 179.279 176.870 0.005 0.000 1.073 22 L CA 2.040 56.793 54.840 -0.145 0.000 0.745 22 L CB -0.921 41.006 42.059 -0.220 0.000 0.894 22 L HN 0.168 nan 8.230 nan 0.000 0.432 23 Y N -1.073 119.204 120.300 -0.039 0.000 2.293 23 Y HA -0.104 4.448 4.550 0.003 0.000 0.291 23 Y C 2.653 178.518 175.900 -0.059 0.000 1.137 23 Y CA 0.847 58.918 58.100 -0.048 0.000 1.202 23 Y CB -1.473 36.951 38.460 -0.060 0.000 0.990 23 Y HN 0.012 nan 8.280 nan 0.000 0.537 24 V N 0.394 120.361 119.914 0.089 0.000 2.295 24 V HA -0.304 3.817 4.120 0.003 0.000 0.246 24 V C 2.201 178.335 176.094 0.066 0.000 1.049 24 V CA 2.010 64.325 62.300 0.025 0.000 1.024 24 V CB -0.569 31.291 31.823 0.060 0.000 0.648 24 V HN 0.335 nan 8.190 nan 0.000 0.447 25 K N -0.114 120.344 120.400 0.097 0.000 2.103 25 K HA -0.209 4.113 4.320 0.003 0.000 0.207 25 K C 2.022 178.693 176.600 0.119 0.000 1.048 25 K CA 1.671 58.030 56.287 0.122 0.000 0.930 25 K CB -0.239 32.310 32.500 0.082 0.000 0.716 25 K HN 0.559 nan 8.250 nan 0.000 0.444 26 E N 0.404 120.661 120.200 0.095 0.000 2.265 26 E HA -0.154 4.198 4.350 0.003 0.000 0.196 26 E C 1.855 178.492 176.600 0.062 0.000 0.996 26 E CA 0.776 57.225 56.400 0.081 0.000 0.832 26 E CB -0.053 29.701 29.700 0.090 0.000 0.756 26 E HN 0.350 nan 8.360 nan 0.000 0.491 27 A N 1.139 123.977 122.820 0.030 0.000 2.119 27 A HA 0.186 4.507 4.320 0.003 0.000 0.217 27 A C 1.092 178.836 177.584 0.266 0.000 1.153 27 A CA 1.164 53.195 52.037 -0.009 0.000 0.692 27 A CB 0.149 18.875 19.000 -0.456 0.000 0.799 27 A HN 0.295 nan 8.150 nan 0.000 0.458 28 G N -2.061 106.951 108.800 0.355 0.000 2.339 28 G HA2 0.282 4.244 3.960 0.003 0.000 0.302 28 G HA3 0.282 4.244 3.960 0.003 0.000 0.302 28 G C -0.623 174.418 174.900 0.236 0.000 1.425 28 G CA 0.089 45.374 45.100 0.307 0.000 0.899 28 G HN -0.129 nan 8.290 nan 0.000 0.619 29 D N 0.037 120.500 120.400 0.106 0.000 2.178 29 D HA -0.063 4.579 4.640 0.003 0.000 0.202 29 D C 2.351 178.660 176.300 0.015 0.000 0.974 29 D CA 1.399 55.435 54.000 0.060 0.000 0.841 29 D CB 0.209 41.026 40.800 0.029 0.000 0.953 29 D HN 0.641 nan 8.370 nan 0.000 0.478 30 E N 0.285 120.428 120.200 -0.095 0.000 2.516 30 E HA -0.141 4.210 4.350 0.003 0.000 0.199 30 E C -0.405 175.991 176.600 -0.340 0.000 1.069 30 E CA 0.128 56.383 56.400 -0.241 0.000 0.876 30 E CB -0.426 29.067 29.700 -0.346 0.000 0.843 30 E HN 0.169 nan 8.360 nan 0.000 0.530 31 F N 0.910 120.904 119.950 0.074 0.000 2.388 31 F HA 0.286 4.815 4.527 0.003 0.000 0.358 31 F C -0.145 175.705 175.800 0.084 0.000 1.122 31 F CA -1.059 56.997 58.000 0.094 0.000 1.056 31 F CB 1.876 40.928 39.000 0.086 0.000 1.155 31 F HN -0.300 nan 8.300 nan 0.000 0.461 32 V N 5.704 125.770 119.914 0.254 0.000 2.313 32 V HA 0.340 4.461 4.120 0.003 0.000 0.278 32 V C -2.099 174.102 176.094 0.178 0.000 1.017 32 V CA -2.019 60.385 62.300 0.173 0.000 0.823 32 V CB 0.830 32.723 31.823 0.117 0.000 1.010 32 V HN 0.475 nan 8.190 nan 0.000 0.443 33 P HA 0.215 nan 4.420 nan 0.000 0.272 33 P C -0.722 176.665 177.300 0.146 0.000 1.223 33 P CA -0.039 63.151 63.100 0.150 0.000 0.784 33 P CB 1.501 33.274 31.700 0.122 0.000 0.923 34 V N 3.552 123.560 119.914 0.157 0.000 2.439 34 V HA 0.110 4.232 4.120 0.003 0.000 0.277 34 V C -0.604 175.591 176.094 0.169 0.000 1.008 34 V CA -0.689 61.697 62.300 0.144 0.000 0.846 34 V CB 0.586 32.475 31.823 0.109 0.000 1.031 34 V HN 0.439 nan 8.190 nan 0.000 0.441 35 Y N 3.960 124.305 120.300 0.076 0.000 2.480 35 Y HA 0.275 4.827 4.550 0.003 0.000 0.341 35 Y C 0.774 176.720 175.900 0.078 0.000 1.031 35 Y CA -0.206 57.940 58.100 0.078 0.000 1.295 35 Y CB 0.968 39.480 38.460 0.086 0.000 1.162 35 Y HN 0.646 nan 8.280 nan 0.000 0.523 36 C N 5.227 124.161 119.300 -0.610 0.000 3.098 36 C HA 0.473 4.935 4.460 0.003 0.000 0.265 36 C C 1.210 175.956 174.990 -0.407 0.000 1.572 36 C CA -0.100 58.683 59.018 -0.391 0.000 1.788 36 C CB -0.924 26.752 27.740 -0.107 0.000 2.982 36 C HN 1.084 nan 8.230 nan 0.000 0.532 37 G N 1.299 109.412 108.800 -1.144 0.000 2.702 37 G HA2 0.539 4.500 3.960 0.003 0.000 0.254 37 G HA3 0.539 4.500 3.960 0.003 0.000 0.254 37 G C -2.919 171.760 174.900 -0.368 0.000 1.380 37 G CA -0.899 43.821 45.100 -0.633 0.000 1.042 37 G HN 0.053 nan 8.290 nan 0.000 0.557 38 P HA 0.172 nan 4.420 nan 0.000 0.269 38 P C 0.547 177.845 177.300 -0.003 0.000 1.263 38 P CA -0.196 62.777 63.100 -0.213 0.000 0.813 38 P CB 0.734 32.225 31.700 -0.349 0.000 0.868 39 K N 1.000 121.438 120.400 0.064 0.000 2.442 39 K HA -0.050 4.272 4.320 0.003 0.000 0.200 39 K C 0.914 177.512 176.600 -0.002 0.000 1.045 39 K CA 1.188 57.547 56.287 0.120 0.000 0.937 39 K CB -0.479 32.084 32.500 0.104 0.000 0.757 39 K HN 0.577 nan 8.250 nan 0.000 0.474 40 T N -5.503 108.852 114.554 -0.332 0.000 2.671 40 T HA 0.497 4.849 4.350 0.003 0.000 0.300 40 T C 0.957 174.807 174.700 -1.418 0.000 1.238 40 T CA -0.314 61.383 62.100 -0.672 0.000 1.020 40 T CB 1.306 70.014 68.868 -0.266 0.000 1.503 40 T HN -0.136 nan 8.240 nan 0.000 0.497 41 A N 0.469 122.700 122.820 -0.982 0.000 1.972 41 A HA 0.053 4.374 4.320 0.003 0.000 0.219 41 A C 1.043 178.417 177.584 -0.350 0.000 1.169 41 A CA 1.510 53.160 52.037 -0.643 0.000 0.635 41 A CB -1.573 17.349 19.000 -0.128 0.000 0.810 41 A HN 1.011 nan 8.150 nan 0.000 0.446 42 E N 1.156 121.185 120.200 -0.285 0.000 3.691 42 E HA -0.107 4.245 4.350 0.003 0.000 0.274 42 E C -0.027 176.488 176.600 -0.141 0.000 0.807 42 E CA 0.572 56.868 56.400 -0.173 0.000 0.979 42 E CB -0.277 29.337 29.700 -0.143 0.000 0.904 42 E HN 0.263 nan 8.360 nan 0.000 0.568 43 S N 3.172 118.749 115.700 -0.205 0.000 2.506 43 S HA 0.210 4.681 4.470 0.003 0.000 0.291 43 S C 0.121 174.550 174.600 -0.284 0.000 1.230 43 S CA -0.174 57.719 58.200 -0.512 0.000 1.107 43 S CB -0.226 62.644 63.200 -0.550 0.000 0.942 43 S HN 0.675 nan 8.310 nan 0.000 0.502 44 V N 2.196 122.051 119.914 -0.098 0.000 3.155 44 V HA 0.701 4.823 4.120 0.003 0.000 0.313 44 V C -0.969 175.265 176.094 0.233 0.000 1.162 44 V CA -1.220 61.156 62.300 0.128 0.000 1.048 44 V CB 1.846 33.832 31.823 0.272 0.000 1.092 44 V HN 0.585 nan 8.190 nan 0.000 0.447 45 D N 0.893 121.422 120.400 0.213 0.000 2.373 45 D HA 0.304 4.946 4.640 0.003 0.000 0.227 45 D C 0.656 177.043 176.300 0.145 0.000 1.091 45 D CA -0.082 53.978 54.000 0.101 0.000 0.840 45 D CB 1.182 41.956 40.800 -0.044 0.000 1.060 45 D HN 0.819 nan 8.370 nan 0.000 0.502 46 Y N 2.651 123.077 120.300 0.209 0.000 2.181 46 Y HA -0.134 4.417 4.550 0.003 0.000 0.284 46 Y C -1.116 174.887 175.900 0.172 0.000 1.179 46 Y CA 0.975 59.193 58.100 0.196 0.000 1.179 46 Y CB -2.037 36.483 38.460 0.101 0.000 0.973 46 Y HN 0.284 nan 8.280 nan 0.000 0.519 47 P HA -0.089 nan 4.420 nan 0.000 0.220 47 P C 0.875 178.135 177.300 -0.067 0.000 1.148 47 P CA 1.920 64.935 63.100 -0.141 0.000 0.803 47 P CB 0.032 31.560 31.700 -0.287 0.000 0.782 48 D N -1.288 119.050 120.400 -0.104 0.000 2.144 48 D HA -0.110 4.532 4.640 0.003 0.000 0.199 48 D C 1.544 177.629 176.300 -0.358 0.000 0.984 48 D CA 1.222 55.066 54.000 -0.259 0.000 0.834 48 D CB -0.597 39.964 40.800 -0.400 0.000 0.955 48 D HN 0.257 nan 8.370 nan 0.000 0.465 49 F N 0.856 120.800 119.950 -0.010 0.000 2.530 49 F HA 0.222 4.751 4.527 0.003 0.000 0.292 49 F C 2.417 178.221 175.800 0.007 0.000 1.109 49 F CA 0.239 58.233 58.000 -0.009 0.000 1.450 49 F CB -0.334 38.666 39.000 0.001 0.000 1.114 49 F HN -0.122 nan 8.300 nan 0.000 0.560 50 A N -0.701 122.236 122.820 0.194 0.000 1.902 50 A HA -0.187 4.134 4.320 0.003 0.000 0.217 50 A C 2.364 179.987 177.584 0.065 0.000 1.181 50 A CA 1.994 54.111 52.037 0.133 0.000 0.623 50 A CB -1.149 17.947 19.000 0.161 0.000 0.818 50 A HN 0.293 nan 8.150 nan 0.000 0.443 51 S N -0.715 114.998 115.700 0.022 0.000 2.348 51 S HA -0.223 4.249 4.470 0.003 0.000 0.221 51 S C 2.230 176.816 174.600 -0.023 0.000 1.033 51 S CA 1.627 59.818 58.200 -0.014 0.000 1.010 51 S CB -0.398 62.771 63.200 -0.052 0.000 0.891 51 S HN 0.608 nan 8.310 nan 0.000 0.442 52 R N 0.066 120.536 120.500 -0.050 0.000 2.094 52 R HA -0.106 4.236 4.340 0.003 0.000 0.239 52 R C 2.143 178.440 176.300 -0.005 0.000 1.137 52 R CA 2.179 58.249 56.100 -0.050 0.000 0.943 52 R CB -0.622 29.627 30.300 -0.085 0.000 0.850 52 R HN 0.399 nan 8.270 nan 0.000 0.433 53 V N 0.736 120.665 119.914 0.026 0.000 2.379 53 V HA -0.162 3.960 4.120 0.003 0.000 0.245 53 V C 2.481 178.599 176.094 0.040 0.000 1.044 53 V CA 1.739 64.064 62.300 0.041 0.000 1.036 53 V CB -0.713 31.147 31.823 0.062 0.000 0.664 53 V HN 0.568 nan 8.190 nan 0.000 0.453 54 A N -0.119 122.724 122.820 0.038 0.000 1.892 54 A HA -0.243 4.078 4.320 0.003 0.000 0.218 54 A C 2.191 179.787 177.584 0.020 0.000 1.188 54 A CA 1.899 53.956 52.037 0.034 0.000 0.631 54 A CB -0.464 18.556 19.000 0.032 0.000 0.822 54 A HN 0.545 nan 8.150 nan 0.000 0.447 55 E N -0.298 119.907 120.200 0.009 0.000 2.077 55 E HA -0.201 4.150 4.350 0.003 0.000 0.193 55 E C 2.088 178.690 176.600 0.003 0.000 0.989 55 E CA 1.530 57.931 56.400 0.000 0.000 0.800 55 E CB -0.504 29.189 29.700 -0.011 0.000 0.746 55 E HN 0.765 nan 8.360 nan 0.000 0.452 56 M N 0.343 119.948 119.600 0.008 0.000 2.149 56 M HA -0.157 4.324 4.480 0.003 0.000 0.261 56 M C 2.447 178.755 176.300 0.013 0.000 1.064 56 M CA 1.147 56.454 55.300 0.012 0.000 1.102 56 M CB -0.359 32.254 32.600 0.021 0.000 1.369 56 M HN -0.072 nan 8.290 nan 0.000 0.408 57 V N 0.256 120.182 119.914 0.020 0.000 2.270 57 V HA -0.210 3.911 4.120 0.003 0.000 0.245 57 V C 2.653 178.745 176.094 -0.003 0.000 1.043 57 V CA 1.994 64.302 62.300 0.014 0.000 1.014 57 V CB -1.200 30.646 31.823 0.039 0.000 0.645 57 V HN 0.523 nan 8.190 nan 0.000 0.447 58 A N -0.241 122.580 122.820 0.003 0.000 1.933 58 A HA -0.210 4.112 4.320 0.003 0.000 0.218 58 A C 2.312 179.891 177.584 -0.008 0.000 1.175 58 A CA 1.604 53.639 52.037 -0.003 0.000 0.628 58 A CB -0.494 18.507 19.000 0.002 0.000 0.814 58 A HN 0.492 nan 8.150 nan 0.000 0.444 59 R N -1.153 119.343 120.500 -0.006 0.000 2.307 59 R HA 0.043 4.384 4.340 0.003 0.000 0.199 59 R C -0.090 176.203 176.300 -0.012 0.000 1.000 59 R CA 0.665 56.761 56.100 -0.008 0.000 1.023 59 R CB -0.079 30.217 30.300 -0.006 0.000 0.908 59 R HN 0.532 nan 8.270 nan 0.000 0.473 60 K N -0.676 119.714 120.400 -0.017 0.000 3.230 60 K HA -0.231 4.091 4.320 0.003 0.000 0.285 60 K C 0.259 176.848 176.600 -0.017 0.000 1.196 60 K CA 1.040 57.311 56.287 -0.026 0.000 0.838 60 K CB -1.185 31.298 32.500 -0.030 0.000 1.262 60 K HN 0.337 nan 8.250 nan 0.000 0.492 61 E N 0.234 120.430 120.200 -0.006 0.000 2.158 61 E HA -0.059 4.293 4.350 0.003 0.000 0.191 61 E C 0.913 177.520 176.600 0.012 0.000 0.982 61 E CA 1.251 57.653 56.400 0.003 0.000 0.823 61 E CB 0.312 30.016 29.700 0.008 0.000 0.766 61 E HN 0.381 nan 8.360 nan 0.000 0.468 62 V N -2.032 117.890 119.914 0.014 0.000 3.001 62 V HA 0.281 4.402 4.120 0.003 0.000 0.314 62 V C 0.680 176.763 176.094 -0.017 0.000 1.099 62 V CA -0.814 61.504 62.300 0.030 0.000 0.989 62 V CB 2.105 33.971 31.823 0.073 0.000 1.040 62 V HN -0.059 nan 8.190 nan 0.000 0.434 63 E N 0.807 120.976 120.200 -0.050 0.000 2.086 63 E HA 0.142 4.493 4.350 0.003 0.000 0.190 63 E C -0.400 175.964 176.600 -0.394 0.000 0.975 63 E CA 0.824 57.060 56.400 -0.274 0.000 0.813 63 E CB 0.213 29.671 29.700 -0.404 0.000 0.768 63 E HN 0.681 nan 8.360 nan 0.000 0.457 64 F N -0.970 119.064 119.950 0.141 0.000 2.593 64 F HA 0.588 5.116 4.527 0.003 0.000 0.320 64 F C 0.508 176.389 175.800 0.135 0.000 1.060 64 F CA -0.673 57.435 58.000 0.181 0.000 0.940 64 F CB 2.062 41.216 39.000 0.256 0.000 1.268 64 F HN -0.154 nan 8.300 nan 0.000 0.475 65 G N 0.269 109.275 108.800 0.342 0.000 2.519 65 G HA2 0.636 4.598 3.960 0.003 0.000 0.307 65 G HA3 0.636 4.598 3.960 0.003 0.000 0.307 65 G C -2.160 172.789 174.900 0.082 0.000 1.266 65 G CA -0.831 44.374 45.100 0.177 0.000 0.970 65 G HN 0.477 nan 8.290 nan 0.000 0.481 66 V N 1.742 121.681 119.914 0.041 0.000 2.487 66 V HA 0.545 4.667 4.120 0.003 0.000 0.298 66 V C -0.320 175.773 176.094 -0.002 0.000 1.028 66 V CA -0.549 61.730 62.300 -0.035 0.000 0.860 66 V CB 1.397 33.210 31.823 -0.016 0.000 0.991 66 V HN 0.586 nan 8.190 nan 0.000 0.427 67 L N 4.151 125.354 121.223 -0.034 0.000 2.385 67 L HA 0.911 5.252 4.340 0.003 0.000 0.273 67 L C -0.108 176.753 176.870 -0.015 0.000 0.990 67 L CA -0.602 54.239 54.840 0.001 0.000 0.821 67 L CB 2.100 44.169 42.059 0.016 0.000 1.279 67 L HN 0.724 nan 8.230 nan 0.000 0.412 68 A N 2.401 125.224 122.820 0.004 0.000 2.356 68 A HA 0.801 5.123 4.320 0.003 0.000 0.310 68 A C -0.398 177.170 177.584 -0.027 0.000 1.075 68 A CA -0.543 51.486 52.037 -0.014 0.000 0.746 68 A CB 1.304 20.306 19.000 0.002 0.000 1.221 68 A HN 0.923 nan 8.150 nan 0.000 0.443 69 C N -0.046 119.216 119.300 -0.064 0.000 3.327 69 C HA 0.916 5.378 4.460 0.003 0.000 0.366 69 C C 1.783 176.704 174.990 -0.115 0.000 2.438 69 C CA 0.208 59.164 59.018 -0.103 0.000 1.438 69 C CB 0.846 28.489 27.740 -0.162 0.000 2.876 69 C HN 1.193 nan 8.230 nan 0.000 0.483 70 G N 0.948 109.658 108.800 -0.149 0.000 2.587 70 G HA2 -0.129 3.832 3.960 0.003 0.000 0.217 70 G HA3 -0.129 3.832 3.960 0.003 0.000 0.217 70 G C 1.453 176.296 174.900 -0.095 0.000 1.240 70 G CA 2.203 47.231 45.100 -0.120 0.000 0.794 70 G HN 1.515 nan 8.290 nan 0.000 0.580 71 S N -1.215 114.418 115.700 -0.112 0.000 2.539 71 S HA 0.422 4.894 4.470 0.003 0.000 0.221 71 S C 1.830 176.378 174.600 -0.085 0.000 0.987 71 S CA 0.833 58.980 58.200 -0.087 0.000 0.929 71 S CB 0.582 63.731 63.200 -0.084 0.000 0.832 71 S HN 1.750 nan 8.310 nan 0.000 0.492 72 G N 1.881 110.615 108.800 -0.110 0.000 2.267 72 G HA2 -0.303 3.659 3.960 0.003 0.000 0.257 72 G HA3 -0.303 3.659 3.960 0.003 0.000 0.257 72 G C 0.732 175.565 174.900 -0.112 0.000 0.998 72 G CA 0.422 45.464 45.100 -0.097 0.000 0.620 72 G HN 0.525 nan 8.290 nan 0.000 0.529 73 I N 1.213 121.702 120.570 -0.135 0.000 2.163 73 I HA -0.024 4.147 4.170 0.003 0.000 0.240 73 I C 3.046 179.070 176.117 -0.156 0.000 1.081 73 I CA 1.733 62.963 61.300 -0.118 0.000 1.353 73 I CB -0.679 37.260 38.000 -0.102 0.000 1.054 73 I HN 0.275 nan 8.210 nan 0.000 0.407 74 G N 0.771 109.354 108.800 -0.360 0.000 2.422 74 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 74 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 74 G C 1.666 176.485 174.900 -0.135 0.000 1.146 74 G CA 0.443 45.209 45.100 -0.557 0.000 0.769 74 G HN 0.113 nan 8.290 nan 0.000 0.547 75 M N 1.857 121.374 119.600 -0.138 0.000 2.117 75 M HA -0.070 4.412 4.480 0.003 0.000 0.262 75 M C 2.974 179.301 176.300 0.045 0.000 1.065 75 M CA 1.729 57.055 55.300 0.043 0.000 1.114 75 M CB -1.098 31.505 32.600 0.006 0.000 1.361 75 M HN 0.450 nan 8.290 nan 0.000 0.408 76 S N 0.365 116.066 115.700 0.001 0.000 2.371 76 S HA -0.059 4.412 4.470 0.003 0.000 0.224 76 S C 1.995 176.615 174.600 0.034 0.000 1.029 76 S CA 0.825 59.033 58.200 0.013 0.000 0.978 76 S CB -0.774 62.425 63.200 -0.003 0.000 0.833 76 S HN 0.449 nan 8.310 nan 0.000 0.466 77 I N 2.477 123.072 120.570 0.042 0.000 2.142 77 I HA -0.158 4.014 4.170 0.003 0.000 0.240 77 I C 3.163 179.328 176.117 0.080 0.000 1.078 77 I CA 1.389 62.725 61.300 0.060 0.000 1.343 77 I CB -0.778 37.266 38.000 0.074 0.000 1.046 77 I HN 0.455 nan 8.210 nan 0.000 0.405 78 A N 0.604 123.503 122.820 0.131 0.000 1.930 78 A HA -0.096 4.226 4.320 0.003 0.000 0.217 78 A C 2.495 180.125 177.584 0.076 0.000 1.175 78 A CA 1.750 53.857 52.037 0.117 0.000 0.627 78 A CB -0.776 18.331 19.000 0.178 0.000 0.815 78 A HN 0.451 nan 8.150 nan 0.000 0.443 79 A N -0.090 122.776 122.820 0.077 0.000 1.968 79 A HA -0.121 4.200 4.320 0.003 0.000 0.217 79 A C 1.824 179.433 177.584 0.042 0.000 1.169 79 A CA 1.428 53.498 52.037 0.056 0.000 0.638 79 A CB -0.488 18.546 19.000 0.055 0.000 0.812 79 A HN 0.516 nan 8.150 nan 0.000 0.446 80 N N -0.024 118.700 118.700 0.040 0.000 2.459 80 N HA -0.064 4.678 4.740 0.003 0.000 0.181 80 N C 1.041 176.564 175.510 0.023 0.000 1.046 80 N CA 0.592 53.660 53.050 0.031 0.000 0.904 80 N CB -0.055 38.450 38.487 0.029 0.000 0.964 80 N HN 0.277 nan 8.380 nan 0.000 0.444 81 K N 0.539 120.952 120.400 0.022 0.000 2.362 81 K HA 0.058 4.380 4.320 0.003 0.000 0.200 81 K C 0.252 176.859 176.600 0.012 0.000 1.046 81 K CA 0.117 56.411 56.287 0.012 0.000 0.952 81 K CB -0.196 32.310 32.500 0.011 0.000 0.753 81 K HN -0.004 nan 8.250 nan 0.000 0.466 82 V N 4.931 124.855 119.914 0.016 0.000 2.432 82 V HA 0.114 4.236 4.120 0.003 0.000 0.271 82 V C -2.173 173.930 176.094 0.015 0.000 1.046 82 V CA -1.914 60.394 62.300 0.013 0.000 0.945 82 V CB 1.000 32.831 31.823 0.013 0.000 0.992 82 V HN 0.045 nan 8.190 nan 0.000 0.471 83 P HA 0.213 nan 4.420 nan 0.000 0.268 83 P C 0.921 178.227 177.300 0.009 0.000 1.205 83 P CA 0.997 64.106 63.100 0.015 0.000 0.771 83 P CB 0.942 32.652 31.700 0.016 0.000 0.858 84 G N 0.955 109.759 108.800 0.007 0.000 2.213 84 G HA2 -0.186 3.776 3.960 0.003 0.000 0.236 84 G HA3 -0.186 3.776 3.960 0.003 0.000 0.236 84 G C -0.130 174.771 174.900 0.002 0.000 0.991 84 G CA -0.112 44.987 45.100 -0.001 0.000 0.629 84 G HN 0.555 nan 8.290 nan 0.000 0.517 85 V N 1.265 121.187 119.914 0.013 0.000 2.427 85 V HA 0.652 4.773 4.120 0.003 0.000 0.286 85 V C 0.541 176.653 176.094 0.030 0.000 1.034 85 V CA -0.500 61.816 62.300 0.027 0.000 0.893 85 V CB 1.517 33.360 31.823 0.034 0.000 0.982 85 V HN 0.317 nan 8.190 nan 0.000 0.452 86 R N 3.449 123.976 120.500 0.045 0.000 2.352 86 R HA 0.651 4.992 4.340 0.003 0.000 0.304 86 R C -0.501 175.855 176.300 0.093 0.000 1.104 86 R CA -0.267 55.864 56.100 0.052 0.000 0.991 86 R CB 1.651 31.968 30.300 0.028 0.000 1.140 86 R HN 0.787 nan 8.270 nan 0.000 0.540 87 A N 1.899 124.762 122.820 0.070 0.000 2.260 87 A HA 0.718 5.039 4.320 0.003 0.000 0.314 87 A C -0.296 177.316 177.584 0.046 0.000 1.257 87 A CA -0.528 51.544 52.037 0.059 0.000 0.871 87 A CB 1.072 20.094 19.000 0.037 0.000 1.166 87 A HN 0.670 nan 8.150 nan 0.000 0.522 88 A N 2.793 125.636 122.820 0.038 0.000 2.258 88 A HA 0.570 4.892 4.320 0.003 0.000 0.316 88 A C -0.442 177.127 177.584 -0.024 0.000 1.279 88 A CA -0.535 51.522 52.037 0.034 0.000 0.876 88 A CB 0.318 19.383 19.000 0.109 0.000 1.170 88 A HN 1.151 nan 8.150 nan 0.000 0.520 89 L N 3.899 125.123 121.223 0.002 0.000 2.485 89 L HA 0.345 4.687 4.340 0.003 0.000 0.279 89 L C -0.411 176.482 176.870 0.039 0.000 1.124 89 L CA -0.011 54.831 54.840 0.004 0.000 0.888 89 L CB -0.773 41.295 42.059 0.016 0.000 1.217 89 L HN 0.678 nan 8.230 nan 0.000 0.464 90 C N 5.050 124.349 119.300 -0.001 0.000 2.454 90 C HA 0.571 5.033 4.460 0.003 0.000 0.336 90 C C 1.109 176.113 174.990 0.024 0.000 1.189 90 C CA -0.512 58.498 59.018 -0.015 0.000 1.877 90 C CB 1.463 29.154 27.740 -0.082 0.000 2.348 90 C HN 0.935 nan 8.230 nan 0.000 0.508 91 H N -0.151 118.918 119.070 -0.002 0.000 3.540 91 H HA 0.251 4.808 4.556 0.002 0.000 0.259 91 H C -0.698 174.637 175.328 0.013 0.000 1.197 91 H CA 0.036 56.083 56.048 -0.002 0.000 1.136 91 H CB 0.421 30.184 29.762 0.001 0.000 1.605 91 H HN 0.787 nan 8.280 nan 0.000 0.657 92 D N -0.508 119.699 120.400 -0.322 0.000 2.768 92 D HA -0.034 4.607 4.640 0.003 0.000 0.327 92 D C 0.722 176.972 176.300 -0.082 0.000 1.302 92 D CA -0.600 53.315 54.000 -0.141 0.000 0.897 92 D CB 0.732 41.466 40.800 -0.110 0.000 1.420 92 D HN -0.018 nan 8.370 nan 0.000 0.494 93 H N -0.785 118.241 119.070 -0.074 0.000 2.357 93 H HA -0.150 4.408 4.556 0.003 0.000 0.301 93 H C 1.315 176.622 175.328 -0.035 0.000 1.082 93 H CA 1.640 57.659 56.048 -0.049 0.000 1.342 93 H CB -0.031 29.716 29.762 -0.026 0.000 1.389 93 H HN 0.511 nan 8.280 nan 0.000 0.511 94 Y N 2.096 122.375 120.300 -0.034 0.000 2.163 94 Y HA -0.223 4.329 4.550 0.003 0.000 0.288 94 Y C 2.930 178.732 175.900 -0.164 0.000 1.136 94 Y CA 2.760 60.816 58.100 -0.074 0.000 1.147 94 Y CB -0.501 37.952 38.460 -0.011 0.000 0.987 94 Y HN 0.327 nan 8.280 nan 0.000 0.509 95 T N -1.414 113.097 114.554 -0.073 0.000 2.833 95 T HA -0.155 4.197 4.350 0.003 0.000 0.269 95 T C 2.040 176.637 174.700 -0.172 0.000 1.054 95 T CA 1.111 63.127 62.100 -0.140 0.000 1.135 95 T CB -0.972 67.815 68.868 -0.134 0.000 0.869 95 T HN 0.389 nan 8.240 nan 0.000 0.466 96 A N 1.938 124.653 122.820 -0.176 0.000 1.898 96 A HA 0.367 4.689 4.320 0.003 0.000 0.216 96 A C 2.831 180.320 177.584 -0.158 0.000 1.181 96 A CA 1.775 53.762 52.037 -0.083 0.000 0.620 96 A CB -1.389 17.553 19.000 -0.097 0.000 0.819 96 A HN 0.716 nan 8.150 nan 0.000 0.442 97 A N -0.834 121.769 122.820 -0.363 0.000 1.873 97 A HA -0.096 4.226 4.320 0.003 0.000 0.215 97 A C 2.156 179.521 177.584 -0.364 0.000 1.186 97 A CA 1.999 53.800 52.037 -0.393 0.000 0.616 97 A CB -0.456 18.246 19.000 -0.496 0.000 0.823 97 A HN 0.417 nan 8.150 nan 0.000 0.442 98 M N 0.783 120.097 119.600 -0.475 0.000 2.254 98 M HA -0.087 4.394 4.480 0.003 0.000 0.265 98 M C 2.441 178.577 176.300 -0.274 0.000 1.066 98 M CA 1.771 56.767 55.300 -0.507 0.000 1.123 98 M CB -1.641 30.526 32.600 -0.722 0.000 1.388 98 M HN 0.675 nan 8.290 nan 0.000 0.425 99 S N 0.551 116.158 115.700 -0.155 0.000 2.387 99 S HA -0.155 4.317 4.470 0.003 0.000 0.230 99 S C 2.065 176.634 174.600 -0.051 0.000 1.035 99 S CA 0.906 59.094 58.200 -0.021 0.000 1.014 99 S CB -0.204 63.074 63.200 0.130 0.000 0.836 99 S HN 0.354 nan 8.310 nan 0.000 0.466 100 R N 1.169 121.576 120.500 -0.155 0.000 2.052 100 R HA 0.302 4.644 4.340 0.003 0.000 0.226 100 R C 2.485 178.790 176.300 0.009 0.000 1.145 100 R CA 1.266 57.257 56.100 -0.181 0.000 0.952 100 R CB -1.271 28.835 30.300 -0.324 0.000 0.847 100 R HN 0.498 nan 8.270 nan 0.000 0.431 101 I N -0.007 120.536 120.570 -0.045 0.000 2.118 101 I HA -0.327 3.845 4.170 0.003 0.000 0.241 101 I C 2.343 178.555 176.117 0.160 0.000 1.070 101 I CA 1.730 63.048 61.300 0.031 0.000 1.327 101 I CB -0.375 37.565 38.000 -0.100 0.000 1.034 101 I HN 0.306 nan 8.210 nan 0.000 0.405 102 H N -0.246 118.715 119.070 -0.182 0.000 2.388 102 H HA 0.098 4.655 4.556 0.002 0.000 0.304 102 H C 1.323 176.560 175.328 -0.152 0.000 1.049 102 H CA 0.641 56.402 56.048 -0.478 0.000 1.371 102 H CB 0.275 29.787 29.762 -0.417 0.000 1.436 102 H HN 0.305 nan 8.280 nan 0.000 0.544 103 N N 1.009 119.731 118.700 0.037 0.000 2.280 103 N HA -0.068 4.674 4.740 0.003 0.000 0.192 103 N C -0.186 175.220 175.510 -0.173 0.000 1.109 103 N CA 0.321 53.355 53.050 -0.027 0.000 0.855 103 N CB 0.350 38.844 38.487 0.012 0.000 0.974 103 N HN 0.246 nan 8.380 nan 0.000 0.482 104 D N 1.240 121.475 120.400 -0.274 0.000 2.704 104 D HA -0.192 4.450 4.640 0.003 0.000 0.232 104 D C -0.266 175.933 176.300 -0.169 0.000 1.183 104 D CA 0.307 54.062 54.000 -0.409 0.000 0.647 104 D CB -0.984 39.194 40.800 -1.038 0.000 1.013 104 D HN 0.405 nan 8.370 nan 0.000 0.415 105 A N 1.458 124.251 122.820 -0.046 0.000 2.425 105 A HA 0.380 4.701 4.320 0.003 0.000 0.249 105 A C 1.325 179.084 177.584 0.292 0.000 1.084 105 A CA 0.220 52.343 52.037 0.144 0.000 0.781 105 A CB 0.368 19.554 19.000 0.310 0.000 1.019 105 A HN 0.526 nan 8.150 nan 0.000 0.490 106 N N 0.721 119.630 118.700 0.349 0.000 2.197 106 N HA 0.175 4.917 4.740 0.003 0.000 0.201 106 N C -0.419 175.401 175.510 0.517 0.000 1.148 106 N CA 0.198 53.503 53.050 0.426 0.000 0.883 106 N CB 0.223 38.785 38.487 0.124 0.000 1.012 106 N HN 0.479 nan 8.380 nan 0.000 0.507 107 I N 0.811 121.606 120.570 0.375 0.000 2.466 107 I HA 0.321 4.493 4.170 0.003 0.000 0.289 107 I C -1.000 175.003 176.117 -0.189 0.000 1.026 107 I CA -1.309 60.065 61.300 0.123 0.000 1.078 107 I CB 2.742 40.784 38.000 0.071 0.000 1.249 107 I HN -0.218 nan 8.210 nan 0.000 0.429 108 V N 6.356 125.881 119.914 -0.649 0.000 2.407 108 V HA 0.409 4.530 4.120 0.003 0.000 0.278 108 V C -0.395 175.484 176.094 -0.359 0.000 1.037 108 V CA -0.072 61.723 62.300 -0.841 0.000 0.900 108 V CB 1.276 32.160 31.823 -1.565 0.000 0.983 108 V HN 0.888 nan 8.190 nan 0.000 0.459 109 C N 6.261 125.424 119.300 -0.229 0.000 2.382 109 C HA 0.850 5.312 4.460 0.003 0.000 0.327 109 C C -0.088 174.841 174.990 -0.103 0.000 1.250 109 C CA -0.723 58.221 59.018 -0.123 0.000 1.707 109 C CB 0.917 28.613 27.740 -0.072 0.000 2.272 109 C HN 0.907 nan 8.230 nan 0.000 0.506 110 V N 0.537 120.406 119.914 -0.075 0.000 2.971 110 V HA 0.980 5.102 4.120 0.003 0.000 0.309 110 V C -0.160 175.908 176.094 -0.043 0.000 1.130 110 V CA -0.339 61.931 62.300 -0.050 0.000 0.964 110 V CB 1.571 33.369 31.823 -0.043 0.000 1.029 110 V HN 1.080 nan 8.190 nan 0.000 0.427 111 G N 1.276 110.055 108.800 -0.034 0.000 2.319 111 G HA2 0.424 4.386 3.960 0.003 0.000 0.308 111 G HA3 0.424 4.386 3.960 0.003 0.000 0.308 111 G C 0.312 175.195 174.900 -0.028 0.000 1.117 111 G CA -0.071 45.003 45.100 -0.042 0.000 0.903 111 G HN 0.961 nan 8.290 nan 0.000 0.436 112 E N 2.436 122.617 120.200 -0.032 0.000 2.204 112 E HA -0.105 4.247 4.350 0.003 0.000 0.195 112 E C 1.943 178.530 176.600 -0.022 0.000 0.990 112 E CA 0.748 57.135 56.400 -0.022 0.000 0.821 112 E CB 0.196 29.880 29.700 -0.027 0.000 0.750 112 E HN 0.628 nan 8.360 nan 0.000 0.477 113 R N -0.698 119.784 120.500 -0.031 0.000 2.276 113 R HA 0.031 4.373 4.340 0.003 0.000 0.196 113 R C 2.081 178.369 176.300 -0.021 0.000 0.961 113 R CA 1.255 57.340 56.100 -0.026 0.000 1.024 113 R CB 0.298 30.578 30.300 -0.033 0.000 0.940 113 R HN 0.186 nan 8.270 nan 0.000 0.480 114 T N -3.726 110.816 114.554 -0.020 0.000 3.026 114 T HA 0.118 4.469 4.350 0.003 0.000 0.245 114 T C 0.818 175.517 174.700 -0.003 0.000 1.004 114 T CA 0.101 62.191 62.100 -0.016 0.000 1.069 114 T CB 0.508 69.363 68.868 -0.021 0.000 1.005 114 T HN -0.155 nan 8.240 nan 0.000 0.472 115 T N 2.138 116.693 114.554 0.002 0.000 2.792 115 T HA 0.662 5.014 4.350 0.003 0.000 0.280 115 T C 0.449 175.151 174.700 0.004 0.000 0.990 115 T CA -0.661 61.445 62.100 0.011 0.000 0.960 115 T CB 1.503 70.383 68.868 0.020 0.000 0.939 115 T HN 0.461 nan 8.240 nan 0.000 0.439 116 G N 0.942 109.742 108.800 0.000 0.000 2.594 116 G HA2 0.313 4.275 3.960 0.003 0.000 0.243 116 G HA3 0.313 4.275 3.960 0.003 0.000 0.243 116 G C 1.476 176.373 174.900 -0.004 0.000 1.229 116 G CA -0.263 44.835 45.100 -0.003 0.000 0.843 116 G HN 0.781 nan 8.290 nan 0.000 0.578 117 V N -0.950 118.972 119.914 0.012 0.000 2.490 117 V HA -0.097 4.024 4.120 0.003 0.000 0.250 117 V C 2.020 178.079 176.094 -0.058 0.000 1.061 117 V CA 2.228 64.558 62.300 0.050 0.000 1.064 117 V CB -0.403 31.499 31.823 0.131 0.000 0.670 117 V HN 0.555 nan 8.190 nan 0.000 0.461 118 E N 0.712 120.862 120.200 -0.083 0.000 2.208 118 E HA -0.029 4.322 4.350 0.003 0.000 0.193 118 E C 2.305 178.800 176.600 -0.176 0.000 0.988 118 E CA 1.393 57.696 56.400 -0.162 0.000 0.828 118 E CB -0.310 29.331 29.700 -0.097 0.000 0.763 118 E HN 0.637 nan 8.360 nan 0.000 0.478 119 V N 1.175 121.025 119.914 -0.108 0.000 2.649 119 V HA -0.114 4.008 4.120 0.003 0.000 0.248 119 V C 2.323 178.357 176.094 -0.099 0.000 1.054 119 V CA 0.745 62.995 62.300 -0.083 0.000 1.073 119 V CB -0.308 31.494 31.823 -0.034 0.000 0.699 119 V HN 0.167 nan 8.190 nan 0.000 0.463 120 I N 0.176 120.691 120.570 -0.091 0.000 2.208 120 I HA -0.291 3.881 4.170 0.003 0.000 0.245 120 I C 2.760 178.779 176.117 -0.163 0.000 1.097 120 I CA 1.881 63.142 61.300 -0.065 0.000 1.363 120 I CB -0.404 37.620 38.000 0.040 0.000 1.051 120 I HN 0.253 nan 8.210 nan 0.000 0.413 121 R N 1.076 121.294 120.500 -0.470 0.000 2.083 121 R HA -0.256 4.086 4.340 0.003 0.000 0.237 121 R C 2.278 178.355 176.300 -0.372 0.000 1.137 121 R CA 2.110 57.690 56.100 -0.866 0.000 0.951 121 R CB -0.287 29.177 30.300 -1.393 0.000 0.851 121 R HN 0.398 nan 8.270 nan 0.000 0.434 122 E N 0.308 120.358 120.200 -0.249 0.000 2.072 122 E HA -0.186 4.165 4.350 0.003 0.000 0.191 122 E C 2.053 178.608 176.600 -0.075 0.000 0.985 122 E CA 1.308 57.638 56.400 -0.118 0.000 0.801 122 E CB -0.092 29.570 29.700 -0.064 0.000 0.750 122 E HN 0.445 nan 8.360 nan 0.000 0.452 123 I N 0.864 121.382 120.570 -0.087 0.000 2.163 123 I HA -0.313 3.858 4.170 0.003 0.000 0.243 123 I C 2.439 178.511 176.117 -0.076 0.000 1.085 123 I CA 1.131 62.382 61.300 -0.081 0.000 1.347 123 I CB -0.189 37.758 38.000 -0.089 0.000 1.044 123 I HN 0.197 nan 8.210 nan 0.000 0.408 124 I N 0.433 120.949 120.570 -0.091 0.000 2.142 124 I HA -0.304 3.868 4.170 0.003 0.000 0.240 124 I C 2.444 178.497 176.117 -0.107 0.000 1.078 124 I CA 1.618 62.866 61.300 -0.086 0.000 1.343 124 I CB -0.257 37.726 38.000 -0.028 0.000 1.046 124 I HN 0.137 nan 8.210 nan 0.000 0.405 125 I N 0.294 120.792 120.570 -0.120 0.000 2.163 125 I HA -0.323 3.849 4.170 0.003 0.000 0.243 125 I C 2.536 178.571 176.117 -0.137 0.000 1.085 125 I CA 1.797 63.011 61.300 -0.145 0.000 1.347 125 I CB -0.769 37.172 38.000 -0.099 0.000 1.044 125 I HN 0.272 nan 8.210 nan 0.000 0.408 126 T N 0.873 115.371 114.554 -0.093 0.000 2.746 126 T HA -0.218 4.134 4.350 0.003 0.000 0.267 126 T C 1.691 176.303 174.700 -0.147 0.000 1.039 126 T CA 1.501 63.528 62.100 -0.121 0.000 1.142 126 T CB -0.528 68.221 68.868 -0.199 0.000 0.866 126 T HN 0.241 nan 8.240 nan 0.000 0.444 127 F N 1.674 121.460 119.950 -0.273 0.000 2.069 127 F HA -0.079 4.450 4.527 0.003 0.000 0.298 127 F C 1.998 177.549 175.800 -0.414 0.000 1.113 127 F CA 1.307 59.126 58.000 -0.301 0.000 1.214 127 F CB -0.444 38.387 39.000 -0.282 0.000 0.978 127 F HN 0.035 nan 8.300 nan 0.000 0.474 128 L N -0.436 120.554 121.223 -0.390 0.000 2.093 128 L HA -0.222 4.120 4.340 0.003 0.000 0.208 128 L C 2.354 178.995 176.870 -0.382 0.000 1.085 128 L CA 1.448 55.851 54.840 -0.729 0.000 0.755 128 L CB -0.689 40.699 42.059 -1.119 0.000 0.904 128 L HN 0.256 nan 8.230 nan 0.000 0.435 129 Q N -1.152 118.508 119.800 -0.233 0.000 2.302 129 Q HA 0.021 4.363 4.340 0.003 0.000 0.202 129 Q C 0.290 176.276 176.000 -0.024 0.000 0.936 129 Q CA 0.433 56.225 55.803 -0.019 0.000 0.886 129 Q CB 0.231 28.963 28.738 -0.011 0.000 0.986 129 Q HN 0.361 nan 8.270 nan 0.000 0.487 130 T N 3.975 118.459 114.554 -0.116 0.000 2.794 130 T HA 0.233 4.585 4.350 0.003 0.000 0.296 130 T C -2.346 172.309 174.700 -0.074 0.000 0.949 130 T CA -1.196 60.842 62.100 -0.104 0.000 1.101 130 T CB 1.059 69.826 68.868 -0.168 0.000 0.905 130 T HN 0.051 nan 8.240 nan 0.000 0.516 131 P HA 0.323 nan 4.420 nan 0.000 0.284 131 P C -0.428 176.924 177.300 0.087 0.000 1.258 131 P CA -0.917 62.216 63.100 0.054 0.000 0.824 131 P CB 0.529 32.259 31.700 0.051 0.000 1.038 132 F N 2.161 122.099 119.950 -0.021 0.000 2.563 132 F HA 0.043 4.571 4.527 0.003 0.000 0.363 132 F C 1.655 177.467 175.800 0.020 0.000 1.123 132 F CA 0.176 58.169 58.000 -0.011 0.000 1.307 132 F CB 0.392 39.393 39.000 0.003 0.000 1.115 132 F HN 0.370 nan 8.300 nan 0.000 0.592 133 S N 3.340 118.728 115.700 -0.519 0.000 2.402 133 S HA 0.076 4.547 4.470 0.003 0.000 0.229 133 S C 1.778 176.006 174.600 -0.620 0.000 1.021 133 S CA 0.557 58.502 58.200 -0.426 0.000 0.974 133 S CB -0.975 62.136 63.200 -0.148 0.000 0.800 133 S HN 1.891 nan 8.310 nan 0.000 0.484 134 G N 0.938 108.915 108.800 -1.373 0.000 2.168 134 G HA2 -0.284 3.678 3.960 0.003 0.000 0.263 134 G HA3 -0.284 3.678 3.960 0.003 0.000 0.263 134 G C -0.168 174.520 174.900 -0.353 0.000 0.977 134 G CA 0.405 45.046 45.100 -0.764 0.000 0.659 134 G HN 0.635 nan 8.290 nan 0.000 0.533 135 E N -0.185 119.831 120.200 -0.307 0.000 2.383 135 E HA 0.354 4.705 4.350 0.003 0.000 0.264 135 E C 1.263 177.778 176.600 -0.143 0.000 1.050 135 E CA 0.215 56.509 56.400 -0.178 0.000 0.896 135 E CB 0.696 30.281 29.700 -0.191 0.000 0.982 135 E HN 0.436 nan 8.360 nan 0.000 0.424 136 E N 3.258 123.379 120.200 -0.131 0.000 2.070 136 E HA -0.285 4.067 4.350 0.003 0.000 0.197 136 E C 1.944 178.497 176.600 -0.078 0.000 1.004 136 E CA 1.941 58.296 56.400 -0.076 0.000 0.805 136 E CB 0.089 29.749 29.700 -0.068 0.000 0.744 136 E HN 0.528 nan 8.360 nan 0.000 0.451 137 R N -0.836 119.550 120.500 -0.189 0.000 2.115 137 R HA -0.142 4.200 4.340 0.003 0.000 0.230 137 R C 1.914 178.180 176.300 -0.057 0.000 1.111 137 R CA 1.849 57.852 56.100 -0.163 0.000 0.976 137 R CB -0.768 29.389 30.300 -0.239 0.000 0.870 137 R HN 0.427 nan 8.270 nan 0.000 0.445 138 H N 0.597 119.686 119.070 0.032 0.000 2.333 138 H HA -0.004 4.554 4.556 0.003 0.000 0.302 138 H C 2.333 177.789 175.328 0.214 0.000 1.075 138 H CA 1.147 57.275 56.048 0.133 0.000 1.348 138 H CB 0.134 30.035 29.762 0.233 0.000 1.393 138 H HN -0.072 nan 8.280 nan 0.000 0.509 139 V N 1.154 121.290 119.914 0.370 0.000 2.252 139 V HA -0.331 3.790 4.120 0.003 0.000 0.249 139 V C 2.491 178.664 176.094 0.131 0.000 1.056 139 V CA 2.194 64.651 62.300 0.262 0.000 1.022 139 V CB -0.554 31.393 31.823 0.206 0.000 0.641 139 V HN 0.380 nan 8.190 nan 0.000 0.445 140 R N -0.245 120.309 120.500 0.090 0.000 2.103 140 R HA -0.218 4.124 4.340 0.003 0.000 0.242 140 R C 2.553 178.887 176.300 0.057 0.000 1.142 140 R CA 2.024 58.156 56.100 0.054 0.000 0.960 140 R CB -0.196 30.121 30.300 0.029 0.000 0.858 140 R HN 0.446 nan 8.270 nan 0.000 0.439 141 R N -0.052 120.494 120.500 0.077 0.000 2.075 141 R HA -0.049 4.293 4.340 0.003 0.000 0.232 141 R C 2.345 178.682 176.300 0.060 0.000 1.126 141 R CA 1.654 57.798 56.100 0.074 0.000 0.963 141 R CB -0.280 30.080 30.300 0.101 0.000 0.858 141 R HN 0.283 nan 8.270 nan 0.000 0.435 142 I N 0.467 121.074 120.570 0.061 0.000 2.286 142 I HA -0.241 3.931 4.170 0.003 0.000 0.248 142 I C 2.342 178.467 176.117 0.014 0.000 1.115 142 I CA 1.143 62.451 61.300 0.014 0.000 1.392 142 I CB -0.174 37.797 38.000 -0.048 0.000 1.065 142 I HN 0.143 nan 8.210 nan 0.000 0.418 143 E N 1.601 121.818 120.200 0.028 0.000 2.106 143 E HA -0.188 4.164 4.350 0.003 0.000 0.192 143 E C 2.000 178.614 176.600 0.023 0.000 0.984 143 E CA 1.446 57.860 56.400 0.023 0.000 0.806 143 E CB -0.038 29.679 29.700 0.029 0.000 0.750 143 E HN 0.298 nan 8.360 nan 0.000 0.458 144 K N -0.191 120.227 120.400 0.029 0.000 2.211 144 K HA -0.056 4.265 4.320 0.003 0.000 0.203 144 K C 2.080 178.699 176.600 0.032 0.000 1.050 144 K CA 1.258 57.563 56.287 0.030 0.000 0.945 144 K CB -0.128 32.392 32.500 0.033 0.000 0.732 144 K HN 0.234 nan 8.250 nan 0.000 0.451 145 I N 0.346 120.934 120.570 0.031 0.000 2.252 145 I HA -0.238 3.934 4.170 0.003 0.000 0.245 145 I C 2.586 178.722 176.117 0.031 0.000 1.102 145 I CA 0.981 62.299 61.300 0.031 0.000 1.385 145 I CB -0.173 37.841 38.000 0.023 0.000 1.064 145 I HN 0.091 nan 8.210 nan 0.000 0.414 146 R N 1.028 121.541 120.500 0.021 0.000 2.083 146 R HA -0.191 4.151 4.340 0.003 0.000 0.237 146 R C 2.419 178.734 176.300 0.024 0.000 1.137 146 R CA 1.712 57.824 56.100 0.019 0.000 0.951 146 R CB -0.327 29.980 30.300 0.010 0.000 0.851 146 R HN 0.380 nan 8.270 nan 0.000 0.434 147 A N 0.863 123.697 122.820 0.023 0.000 1.940 147 A HA -0.171 4.151 4.320 0.003 0.000 0.219 147 A C 2.118 179.719 177.584 0.027 0.000 1.176 147 A CA 1.488 53.536 52.037 0.019 0.000 0.631 147 A CB -0.564 18.445 19.000 0.015 0.000 0.814 147 A HN 0.353 nan 8.150 nan 0.000 0.446 148 I N -0.640 119.960 120.570 0.049 0.000 2.163 148 I HA -0.291 3.880 4.170 0.003 0.000 0.243 148 I C 2.530 178.735 176.117 0.147 0.000 1.085 148 I CA 1.796 63.154 61.300 0.097 0.000 1.347 148 I CB -0.569 37.493 38.000 0.103 0.000 1.044 148 I HN 0.438 nan 8.210 nan 0.000 0.408 149 E N 0.937 121.197 120.200 0.099 0.000 2.058 149 E HA -0.255 4.097 4.350 0.003 0.000 0.194 149 E C 2.349 178.995 176.600 0.075 0.000 0.997 149 E CA 1.457 57.912 56.400 0.092 0.000 0.801 149 E CB -0.218 29.513 29.700 0.051 0.000 0.746 149 E HN 0.528 nan 8.360 nan 0.000 0.450 150 A N 1.235 124.078 122.820 0.038 0.000 1.940 150 A HA -0.226 4.096 4.320 0.003 0.000 0.219 150 A C 2.266 179.839 177.584 -0.019 0.000 1.176 150 A CA 2.011 54.054 52.037 0.011 0.000 0.631 150 A CB -0.707 18.294 19.000 0.002 0.000 0.814 150 A HN 0.352 nan 8.150 nan 0.000 0.446 151 S N -1.184 114.482 115.700 -0.056 0.000 2.507 151 S HA -0.033 4.438 4.470 0.003 0.000 0.235 151 S C 0.827 175.205 174.600 -0.370 0.000 0.988 151 S CA 0.327 58.406 58.200 -0.201 0.000 0.944 151 S CB -0.454 62.597 63.200 -0.250 0.000 0.762 151 S HN 0.656 nan 8.310 nan 0.000 0.526 152 H N 0.000 119.073 119.070 0.005 0.000 2.539 152 H HA 0.000 4.558 4.556 0.003 0.000 0.296 152 H CA 0.000 56.051 56.048 0.004 0.000 1.023 152 H CB 0.000 29.765 29.762 0.006 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496