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 2hbd_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 0.000 176.151 176.094 0.095 0.000 1.182 1 V CA 0.000 62.334 62.300 0.056 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 H N 5.628 124.691 119.070 -0.012 0.000 2.266 2 H HA 0.317 4.870 4.556 -0.004 0.000 0.308 2 H C 0.605 175.918 175.328 -0.024 0.000 1.057 2 H CA 1.158 57.197 56.048 -0.014 0.000 1.330 2 H CB 0.212 29.967 29.762 -0.011 0.000 1.400 2 H HN 0.522 nan 8.280 nan 0.000 0.503 3 L N 2.677 123.769 121.223 -0.218 0.000 3.052 3 L HA -0.187 4.150 4.340 -0.005 0.000 0.540 3 L C 0.274 177.018 176.870 -0.210 0.000 1.001 3 L CA 0.256 54.959 54.840 -0.229 0.000 1.287 3 L CB -1.185 40.805 42.059 -0.115 0.000 1.312 3 L HN 0.619 nan 8.230 nan 0.000 0.637 4 T N 0.667 115.059 114.554 -0.271 0.000 2.726 4 T HA 0.331 4.677 4.350 -0.005 0.000 0.294 4 T C -1.074 173.590 174.700 -0.059 0.000 1.013 4 T CA -0.790 61.234 62.100 -0.126 0.000 0.996 4 T CB 0.962 69.752 68.868 -0.129 0.000 1.016 4 T HN 0.526 nan 8.240 nan 0.000 0.529 5 P HA -0.071 nan 4.420 nan 0.000 0.218 5 P C 1.076 178.354 177.300 -0.037 0.000 1.148 5 P CA 1.154 64.241 63.100 -0.021 0.000 0.822 5 P CB 0.109 31.806 31.700 -0.006 0.000 0.784 6 E N 0.184 120.357 120.200 -0.046 0.000 2.072 6 E HA -0.138 4.209 4.350 -0.005 0.000 0.190 6 E C 2.158 178.715 176.600 -0.072 0.000 0.982 6 E CA 0.979 57.349 56.400 -0.051 0.000 0.803 6 E CB -0.355 29.316 29.700 -0.049 0.000 0.755 6 E HN 0.392 nan 8.360 nan 0.000 0.453 7 E N 0.539 120.682 120.200 -0.095 0.000 2.072 7 E HA -0.157 4.190 4.350 -0.005 0.000 0.191 7 E C 1.944 178.465 176.600 -0.131 0.000 0.985 7 E CA 0.669 56.995 56.400 -0.124 0.000 0.801 7 E CB 0.064 29.673 29.700 -0.151 0.000 0.750 7 E HN 0.036 nan 8.360 nan 0.000 0.452 8 K N 0.661 120.998 120.400 -0.105 0.000 2.057 8 K HA -0.098 4.218 4.320 -0.005 0.000 0.206 8 K C 2.392 178.949 176.600 -0.072 0.000 1.050 8 K CA 1.020 57.251 56.287 -0.093 0.000 0.935 8 K CB -0.388 32.076 32.500 -0.061 0.000 0.715 8 K HN 0.033 nan 8.250 nan 0.000 0.439 9 S N 0.815 116.483 115.700 -0.053 0.000 2.368 9 S HA -0.140 4.327 4.470 -0.005 0.000 0.225 9 S C 2.119 176.699 174.600 -0.033 0.000 1.030 9 S CA 1.423 59.603 58.200 -0.032 0.000 0.999 9 S CB -0.097 63.087 63.200 -0.027 0.000 0.844 9 S HN 0.292 nan 8.310 nan 0.000 0.459 10 A N 1.170 123.956 122.820 -0.057 0.000 1.845 10 A HA 0.012 4.328 4.320 -0.005 0.000 0.215 10 A C 2.453 180.007 177.584 -0.049 0.000 1.195 10 A CA 1.915 53.919 52.037 -0.056 0.000 0.616 10 A CB -1.362 17.585 19.000 -0.089 0.000 0.832 10 A HN 0.498 nan 8.150 nan 0.000 0.443 11 V N -0.066 119.745 119.914 -0.172 0.000 2.392 11 V HA -0.233 3.884 4.120 -0.005 0.000 0.249 11 V C 2.714 178.812 176.094 0.007 0.000 1.059 11 V CA 2.509 64.625 62.300 -0.307 0.000 1.051 11 V CB -1.097 30.407 31.823 -0.533 0.000 0.658 11 V HN 0.660 nan 8.190 nan 0.000 0.455 12 T N -0.096 114.462 114.554 0.007 0.000 2.894 12 T HA 0.026 4.372 4.350 -0.005 0.000 0.258 12 T C 2.069 176.839 174.700 0.116 0.000 1.043 12 T CA 1.165 63.311 62.100 0.077 0.000 1.141 12 T CB -0.315 68.568 68.868 0.026 0.000 0.873 12 T HN 0.536 nan 8.240 nan 0.000 0.449 13 A N 1.734 124.594 122.820 0.067 0.000 1.978 13 A HA -0.012 4.305 4.320 -0.005 0.000 0.220 13 A C 2.240 179.854 177.584 0.051 0.000 1.170 13 A CA 0.994 53.062 52.037 0.052 0.000 0.636 13 A CB -0.713 18.299 19.000 0.020 0.000 0.810 13 A HN 0.375 nan 8.150 nan 0.000 0.448 14 L N -1.274 120.003 121.223 0.089 0.000 1.993 14 L HA -0.113 4.224 4.340 -0.005 0.000 0.206 14 L C 2.334 179.285 176.870 0.134 0.000 1.074 14 L CA 1.943 56.796 54.840 0.023 0.000 0.746 14 L CB -1.152 41.064 42.059 0.261 0.000 0.896 14 L HN 0.771 nan 8.230 nan 0.000 0.435 15 W N 1.101 122.483 121.300 0.136 0.000 2.341 15 W HA -0.203 4.455 4.660 -0.003 0.000 0.283 15 W C 1.913 178.493 176.519 0.102 0.000 1.215 15 W CA 1.399 58.836 57.345 0.153 0.000 1.211 15 W CB -0.309 29.261 29.460 0.184 0.000 1.131 15 W HN 0.367 nan 8.180 nan 0.000 0.552 16 G N 1.044 109.981 108.800 0.228 0.000 2.475 16 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.220 16 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.220 16 G C 1.320 176.247 174.900 0.046 0.000 1.125 16 G CA 1.210 46.382 45.100 0.120 0.000 0.755 16 G HN 0.367 nan 8.290 nan 0.000 0.565 17 K N 0.287 120.723 120.400 0.059 0.000 2.576 17 K HA 0.371 4.687 4.320 -0.005 0.000 0.209 17 K C -0.592 176.106 176.600 0.165 0.000 1.049 17 K CA -0.327 56.028 56.287 0.113 0.000 1.140 17 K CB 0.713 33.326 32.500 0.188 0.000 0.871 17 K HN 0.062 nan 8.250 nan 0.000 0.479 18 V N 2.942 122.836 119.914 -0.034 0.000 2.385 18 V HA 0.030 4.147 4.120 -0.005 0.000 0.269 18 V C 0.115 176.062 176.094 -0.244 0.000 1.043 18 V CA -0.771 61.428 62.300 -0.168 0.000 0.906 18 V CB 0.935 32.378 31.823 -0.633 0.000 0.995 18 V HN 0.437 nan 8.190 nan 0.000 0.467 19 N N 4.695 123.260 118.700 -0.226 0.000 2.399 19 N HA -0.056 4.680 4.740 -0.005 0.000 0.284 19 N C 1.173 176.551 175.510 -0.220 0.000 1.283 19 N CA 0.265 53.188 53.050 -0.213 0.000 0.972 19 N CB 1.304 39.649 38.487 -0.237 0.000 1.328 19 N HN 0.643 nan 8.380 nan 0.000 0.486 20 V N 0.310 120.112 119.914 -0.186 0.000 3.330 20 V HA -0.063 4.054 4.120 -0.005 0.000 0.273 20 V C 1.104 177.146 176.094 -0.087 0.000 1.179 20 V CA 1.329 63.544 62.300 -0.143 0.000 1.174 20 V CB -0.126 31.652 31.823 -0.074 0.000 0.794 20 V HN 0.415 nan 8.190 nan 0.000 0.527 21 D N 0.368 120.709 120.400 -0.099 0.000 2.394 21 D HA 0.025 4.662 4.640 -0.005 0.000 0.226 21 D C 2.045 178.293 176.300 -0.087 0.000 0.990 21 D CA 1.203 55.159 54.000 -0.073 0.000 0.902 21 D CB 0.504 41.262 40.800 -0.070 0.000 1.038 21 D HN 0.679 nan 8.370 nan 0.000 0.499 22 E N 0.402 120.521 120.200 -0.135 0.000 2.057 22 E HA -0.031 4.316 4.350 -0.005 0.000 0.190 22 E C 2.323 178.839 176.600 -0.140 0.000 0.969 22 E CA 0.312 56.622 56.400 -0.150 0.000 0.812 22 E CB 0.125 29.690 29.700 -0.225 0.000 0.777 22 E HN -0.062 nan 8.360 nan 0.000 0.455 23 V N 1.613 121.417 119.914 -0.184 0.000 2.324 23 V HA -0.246 3.871 4.120 -0.005 0.000 0.250 23 V C 2.402 178.449 176.094 -0.080 0.000 1.060 23 V CA 2.072 64.281 62.300 -0.151 0.000 1.042 23 V CB -1.253 30.444 31.823 -0.210 0.000 0.650 23 V HN 0.466 nan 8.190 nan 0.000 0.450 24 G N -0.005 108.761 108.800 -0.057 0.000 2.469 24 G HA2 -0.187 3.769 3.960 -0.005 0.000 0.220 24 G HA3 -0.187 3.769 3.960 -0.005 0.000 0.220 24 G C 1.530 176.443 174.900 0.022 0.000 1.136 24 G CA 1.104 46.212 45.100 0.012 0.000 0.759 24 G HN 0.618 nan 8.290 nan 0.000 0.562 25 G N -0.498 108.302 108.800 -0.000 0.000 2.492 25 G HA2 0.030 3.987 3.960 -0.005 0.000 0.214 25 G HA3 0.030 3.987 3.960 -0.005 0.000 0.214 25 G C 1.539 176.438 174.900 -0.002 0.000 1.147 25 G CA 0.640 45.746 45.100 0.010 0.000 0.809 25 G HN 0.357 nan 8.290 nan 0.000 0.533 26 E N 0.744 120.937 120.200 -0.012 0.000 2.150 26 E HA -0.051 4.295 4.350 -0.005 0.000 0.193 26 E C 2.796 179.395 176.600 -0.003 0.000 0.985 26 E CA 0.900 57.301 56.400 0.001 0.000 0.814 26 E CB -0.022 29.696 29.700 0.029 0.000 0.752 26 E HN 0.348 nan 8.360 nan 0.000 0.466 27 A N 1.239 124.055 122.820 -0.006 0.000 1.872 27 A HA -0.098 4.218 4.320 -0.005 0.000 0.214 27 A C 2.280 179.859 177.584 -0.008 0.000 1.187 27 A CA 0.670 52.703 52.037 -0.007 0.000 0.614 27 A CB -0.735 18.256 19.000 -0.015 0.000 0.826 27 A HN 0.263 nan 8.150 nan 0.000 0.442 28 L N -0.492 120.725 121.223 -0.011 0.000 2.043 28 L HA -0.188 4.149 4.340 -0.005 0.000 0.212 28 L C 2.585 179.404 176.870 -0.085 0.000 1.075 28 L CA 1.552 56.354 54.840 -0.063 0.000 0.752 28 L CB -0.639 41.373 42.059 -0.078 0.000 0.891 28 L HN 0.497 nan 8.230 nan 0.000 0.432 29 G N -0.732 108.037 108.800 -0.052 0.000 2.433 29 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.216 29 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.216 29 G C 1.602 176.464 174.900 -0.064 0.000 1.186 29 G CA 0.595 45.664 45.100 -0.051 0.000 0.779 29 G HN 0.300 nan 8.290 nan 0.000 0.543 30 R N -0.505 119.960 120.500 -0.057 0.000 2.105 30 R HA -0.024 4.313 4.340 -0.005 0.000 0.239 30 R C 2.513 178.760 176.300 -0.087 0.000 1.135 30 R CA 1.108 57.160 56.100 -0.081 0.000 0.967 30 R CB -0.517 29.742 30.300 -0.069 0.000 0.861 30 R HN 0.366 nan 8.270 nan 0.000 0.442 31 L N 1.034 122.240 121.223 -0.029 0.000 1.989 31 L HA -0.200 4.136 4.340 -0.005 0.000 0.211 31 L C 1.965 178.797 176.870 -0.063 0.000 1.071 31 L CA 1.735 56.593 54.840 0.030 0.000 0.749 31 L CB -0.310 41.775 42.059 0.044 0.000 0.890 31 L HN 0.158 nan 8.230 nan 0.000 0.431 32 L N -1.767 119.401 121.223 -0.092 0.000 2.131 32 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 32 L C 2.299 179.095 176.870 -0.122 0.000 1.092 32 L CA 0.903 55.685 54.840 -0.097 0.000 0.759 32 L CB -0.637 41.370 42.059 -0.087 0.000 0.903 32 L HN 0.184 nan 8.230 nan 0.000 0.435 33 V N -1.251 118.580 119.914 -0.138 0.000 2.426 33 V HA -0.126 3.991 4.120 -0.005 0.000 0.242 33 V C 2.262 178.213 176.094 -0.238 0.000 1.036 33 V CA 0.960 63.172 62.300 -0.147 0.000 1.044 33 V CB 0.374 32.124 31.823 -0.121 0.000 0.688 33 V HN 0.128 nan 8.190 nan 0.000 0.462 34 V N -1.390 118.310 119.914 -0.357 0.000 2.453 34 V HA -0.092 4.025 4.120 -0.005 0.000 0.247 34 V C 0.655 176.183 176.094 -0.942 0.000 1.048 34 V CA 1.285 63.205 62.300 -0.633 0.000 1.049 34 V CB -0.479 30.868 31.823 -0.793 0.000 0.672 34 V HN 0.591 nan 8.190 nan 0.000 0.457 35 Y N 0.626 120.661 120.300 -0.442 0.000 2.787 35 Y HA 0.386 4.933 4.550 -0.005 0.000 0.352 35 Y C -1.797 173.500 175.900 -1.006 0.000 1.027 35 Y CA -2.904 54.588 58.100 -1.015 0.000 1.219 35 Y CB 0.752 38.577 38.460 -1.058 0.000 1.110 35 Y HN 0.137 nan 8.280 nan 0.000 0.614 36 P HA -0.089 nan 4.420 nan 0.000 0.241 36 P C 0.919 178.207 177.300 -0.020 0.000 1.191 36 P CA 0.766 63.764 63.100 -0.171 0.000 0.771 36 P CB -0.018 31.652 31.700 -0.050 0.000 0.929 37 W N 1.087 122.466 121.300 0.132 0.000 2.519 37 W HA -0.045 4.611 4.660 -0.006 0.000 0.266 37 W C 1.551 178.175 176.519 0.176 0.000 1.253 37 W CA 1.549 58.965 57.345 0.119 0.000 1.274 37 W CB -2.333 27.190 29.460 0.105 0.000 1.114 37 W HN -0.101 nan 8.180 nan 0.000 0.596 38 T N -1.535 112.978 114.554 -0.069 0.000 3.007 38 T HA -0.164 4.182 4.350 -0.005 0.000 0.270 38 T C 1.503 176.413 174.700 0.350 0.000 1.107 38 T CA 1.467 63.711 62.100 0.240 0.000 1.118 38 T CB -0.529 68.394 68.868 0.091 0.000 0.889 38 T HN 0.463 nan 8.240 nan 0.000 0.506 39 Q N 1.179 121.094 119.800 0.192 0.000 2.226 39 Q HA -0.107 4.230 4.340 -0.005 0.000 0.204 39 Q C 2.466 178.528 176.000 0.102 0.000 0.975 39 Q CA 1.342 57.253 55.803 0.181 0.000 0.866 39 Q CB -0.362 28.433 28.738 0.095 0.000 0.915 39 Q HN 0.782 nan 8.270 nan 0.000 0.440 40 R N 0.118 120.646 120.500 0.047 0.000 2.226 40 R HA -0.167 4.170 4.340 -0.005 0.000 0.246 40 R C 0.949 177.057 176.300 -0.319 0.000 1.161 40 R CA 1.583 57.598 56.100 -0.141 0.000 0.997 40 R CB -0.399 29.770 30.300 -0.218 0.000 0.870 40 R HN 0.153 nan 8.270 nan 0.000 0.465 41 F N -0.837 118.948 119.950 -0.275 0.000 2.765 41 F HA 0.267 4.791 4.527 -0.005 0.000 0.302 41 F C 0.110 175.246 175.800 -1.108 0.000 1.111 41 F CA -0.038 57.561 58.000 -0.667 0.000 1.359 41 F CB 0.579 39.037 39.000 -0.903 0.000 1.097 41 F HN -0.064 nan 8.300 nan 0.000 0.577 42 F N -0.956 118.932 119.950 -0.103 0.000 2.790 42 F HA 0.176 4.700 4.527 -0.006 0.000 0.347 42 F C 1.265 176.962 175.800 -0.170 0.000 1.252 42 F CA -0.894 56.848 58.000 -0.429 0.000 1.109 42 F CB -0.399 38.162 39.000 -0.732 0.000 1.205 42 F HN -0.089 nan 8.300 nan 0.000 0.510 43 E N -0.268 119.967 120.200 0.058 0.000 2.274 43 E HA -0.110 4.237 4.350 -0.005 0.000 0.194 43 E C 1.872 178.578 176.600 0.176 0.000 0.996 43 E CA 1.325 57.787 56.400 0.103 0.000 0.840 43 E CB -0.110 29.616 29.700 0.043 0.000 0.772 43 E HN 0.362 nan 8.360 nan 0.000 0.491 44 S N 0.087 115.924 115.700 0.230 0.000 2.660 44 S HA -0.011 4.456 4.470 -0.005 0.000 0.228 44 S C 1.181 176.061 174.600 0.466 0.000 0.966 44 S CA 0.093 58.470 58.200 0.296 0.000 0.940 44 S CB -0.311 63.065 63.200 0.293 0.000 0.773 44 S HN 0.057 nan 8.310 nan 0.000 0.535 45 F N 2.059 122.093 119.950 0.140 0.000 2.714 45 F HA 0.469 4.993 4.527 -0.006 0.000 0.294 45 F C 1.784 177.634 175.800 0.084 0.000 1.120 45 F CA -0.276 57.800 58.000 0.128 0.000 1.398 45 F CB 0.008 39.099 39.000 0.151 0.000 1.120 45 F HN 0.510 nan 8.300 nan 0.000 0.589 46 G N 0.052 109.005 108.800 0.255 0.000 2.416 46 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.203 46 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.203 46 G C -1.079 173.898 174.900 0.128 0.000 1.227 46 G CA -0.571 44.617 45.100 0.148 0.000 1.041 46 G HN 0.077 nan 8.290 nan 0.000 0.546 47 D N 0.782 121.235 120.400 0.089 0.000 2.389 47 D HA 0.395 5.031 4.640 -0.005 0.000 0.263 47 D C 1.221 177.563 176.300 0.071 0.000 1.255 47 D CA 0.329 54.370 54.000 0.068 0.000 0.914 47 D CB 0.030 40.859 40.800 0.048 0.000 1.116 47 D HN 0.488 nan 8.370 nan 0.000 0.502 48 L N 2.812 124.075 121.223 0.066 0.000 3.229 48 L HA 0.164 4.501 4.340 -0.005 0.000 0.286 48 L C 1.531 178.420 176.870 0.033 0.000 1.239 48 L CA -0.187 54.686 54.840 0.055 0.000 1.035 48 L CB 0.387 42.487 42.059 0.068 0.000 1.408 48 L HN 0.224 nan 8.230 nan 0.000 0.593 49 S N -0.258 115.460 115.700 0.029 0.000 2.607 49 S HA 0.023 4.489 4.470 -0.005 0.000 0.224 49 S C 0.915 175.521 174.600 0.010 0.000 0.969 49 S CA 0.727 58.939 58.200 0.020 0.000 0.927 49 S CB -0.118 63.095 63.200 0.021 0.000 0.772 49 S HN 0.639 nan 8.310 nan 0.000 0.533 50 T N -2.240 112.318 114.554 0.007 0.000 2.883 50 T HA 0.449 4.796 4.350 -0.005 0.000 0.296 50 T C -2.778 171.917 174.700 -0.008 0.000 1.117 50 T CA -1.892 60.207 62.100 -0.003 0.000 1.006 50 T CB 1.630 70.497 68.868 -0.002 0.000 1.191 50 T HN -0.316 nan 8.240 nan 0.000 0.508 51 P HA 0.013 nan 4.420 nan 0.000 0.219 51 P C 0.420 177.711 177.300 -0.016 0.000 1.146 51 P CA 1.106 64.190 63.100 -0.026 0.000 0.808 51 P CB -0.040 31.638 31.700 -0.037 0.000 0.779 52 D N -0.726 119.668 120.400 -0.010 0.000 2.162 52 D HA -0.024 4.612 4.640 -0.005 0.000 0.203 52 D C 2.087 178.389 176.300 0.002 0.000 0.967 52 D CA 1.074 55.071 54.000 -0.005 0.000 0.840 52 D CB -0.824 39.973 40.800 -0.005 0.000 0.972 52 D HN -0.004 nan 8.370 nan 0.000 0.482 53 A N 0.604 123.428 122.820 0.007 0.000 1.873 53 A HA -0.204 4.112 4.320 -0.005 0.000 0.218 53 A C 2.352 179.949 177.584 0.023 0.000 1.193 53 A CA 1.613 53.660 52.037 0.017 0.000 0.629 53 A CB -0.983 18.031 19.000 0.023 0.000 0.826 53 A HN 0.154 nan 8.150 nan 0.000 0.447 54 V N -0.403 119.522 119.914 0.018 0.000 2.307 54 V HA -0.219 3.897 4.120 -0.005 0.000 0.245 54 V C 2.489 178.592 176.094 0.016 0.000 1.045 54 V CA 1.835 64.149 62.300 0.023 0.000 1.024 54 V CB -0.640 31.183 31.823 0.002 0.000 0.651 54 V HN 0.496 nan 8.190 nan 0.000 0.449 55 M N 0.461 120.062 119.600 0.002 0.000 2.630 55 M HA 0.061 4.538 4.480 -0.005 0.000 0.254 55 M C 1.883 178.183 176.300 0.001 0.000 1.092 55 M CA 1.258 56.557 55.300 -0.002 0.000 1.087 55 M CB -1.269 31.326 32.600 -0.008 0.000 1.453 55 M HN 0.435 nan 8.290 nan 0.000 0.509 56 G N -0.724 108.079 108.800 0.006 0.000 2.850 56 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.211 56 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.211 56 G C 0.694 175.598 174.900 0.007 0.000 1.124 56 G CA -0.321 44.780 45.100 0.003 0.000 0.769 56 G HN 0.362 nan 8.290 nan 0.000 0.535 57 N N 1.815 120.527 118.700 0.021 0.000 2.365 57 N HA 0.017 4.754 4.740 -0.005 0.000 0.265 57 N C -1.025 174.487 175.510 0.002 0.000 1.288 57 N CA -0.883 52.183 53.050 0.026 0.000 0.869 57 N CB 1.979 40.508 38.487 0.071 0.000 1.071 57 N HN 0.010 nan 8.380 nan 0.000 0.480 58 P HA -0.170 nan 4.420 nan 0.000 0.215 58 P C 0.803 178.053 177.300 -0.083 0.000 1.153 58 P CA 1.385 64.459 63.100 -0.043 0.000 0.853 58 P CB 0.301 31.975 31.700 -0.044 0.000 0.788 59 K N -0.338 119.971 120.400 -0.150 0.000 2.147 59 K HA -0.043 4.274 4.320 -0.005 0.000 0.205 59 K C 2.141 178.585 176.600 -0.260 0.000 1.049 59 K CA 0.868 56.928 56.287 -0.378 0.000 0.936 59 K CB -0.906 31.141 32.500 -0.755 0.000 0.722 59 K HN 0.135 nan 8.250 nan 0.000 0.446 60 V N 2.105 122.018 119.914 -0.003 0.000 2.407 60 V HA -0.228 3.888 4.120 -0.005 0.000 0.245 60 V C 2.126 178.278 176.094 0.097 0.000 1.041 60 V CA 1.915 64.311 62.300 0.159 0.000 1.040 60 V CB -0.287 31.614 31.823 0.130 0.000 0.671 60 V HN 0.401 nan 8.190 nan 0.000 0.455 61 K N 1.408 121.829 120.400 0.035 0.000 2.296 61 K HA 0.173 4.490 4.320 -0.005 0.000 0.200 61 K C 1.874 178.487 176.600 0.021 0.000 1.048 61 K CA 1.318 57.617 56.287 0.020 0.000 0.966 61 K CB -0.412 32.084 32.500 -0.007 0.000 0.754 61 K HN 0.305 nan 8.250 nan 0.000 0.466 62 A N 0.817 123.642 122.820 0.008 0.000 1.930 62 A HA -0.082 4.234 4.320 -0.005 0.000 0.215 62 A C 1.953 179.565 177.584 0.046 0.000 1.176 62 A CA 1.316 53.352 52.037 -0.002 0.000 0.632 62 A CB -0.710 18.259 19.000 -0.051 0.000 0.819 62 A HN 0.549 nan 8.150 nan 0.000 0.445 63 H N -0.993 118.103 119.070 0.042 0.000 2.482 63 H HA 0.109 4.661 4.556 -0.006 0.000 0.286 63 H C 2.114 177.520 175.328 0.130 0.000 1.017 63 H CA 0.912 57.044 56.048 0.140 0.000 1.322 63 H CB -0.018 29.938 29.762 0.324 0.000 1.426 63 H HN 0.427 nan 8.280 nan 0.000 0.546 64 G N 0.597 109.544 108.800 0.246 0.000 2.422 64 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.218 64 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.218 64 G C 1.621 176.609 174.900 0.147 0.000 1.146 64 G CA 0.847 46.054 45.100 0.179 0.000 0.769 64 G HN 0.413 nan 8.290 nan 0.000 0.547 65 K N 0.558 121.014 120.400 0.094 0.000 2.097 65 K HA -0.006 4.311 4.320 -0.005 0.000 0.205 65 K C 2.361 179.016 176.600 0.092 0.000 1.050 65 K CA 1.290 57.619 56.287 0.071 0.000 0.938 65 K CB -0.202 32.316 32.500 0.029 0.000 0.718 65 K HN 0.202 nan 8.250 nan 0.000 0.442 66 K N 0.353 120.788 120.400 0.058 0.000 2.032 66 K HA -0.132 4.185 4.320 -0.005 0.000 0.209 66 K C 2.016 178.707 176.600 0.152 0.000 1.048 66 K CA 1.643 57.955 56.287 0.042 0.000 0.927 66 K CB -0.179 32.253 32.500 -0.115 0.000 0.712 66 K HN -0.010 nan 8.250 nan 0.000 0.441 67 V N 1.864 121.920 119.914 0.238 0.000 2.252 67 V HA -0.295 3.822 4.120 -0.005 0.000 0.249 67 V C 2.283 178.662 176.094 0.475 0.000 1.056 67 V CA 1.718 64.240 62.300 0.371 0.000 1.022 67 V CB -0.357 31.705 31.823 0.399 0.000 0.641 67 V HN 0.345 nan 8.190 nan 0.000 0.445 68 L N -0.198 121.257 121.223 0.386 0.000 2.017 68 L HA -0.121 4.216 4.340 -0.005 0.000 0.208 68 L C 2.685 179.827 176.870 0.454 0.000 1.073 68 L CA 1.928 57.043 54.840 0.459 0.000 0.745 68 L CB -1.552 40.678 42.059 0.286 0.000 0.894 68 L HN 0.524 nan 8.230 nan 0.000 0.432 69 G N 0.189 109.160 108.800 0.284 0.000 2.703 69 G HA2 -0.419 3.538 3.960 -0.005 0.000 0.222 69 G HA3 -0.419 3.538 3.960 -0.005 0.000 0.222 69 G C 1.665 176.685 174.900 0.200 0.000 1.183 69 G CA 1.409 46.634 45.100 0.208 0.000 0.775 69 G HN 0.529 nan 8.290 nan 0.000 0.615 70 A N -0.291 122.650 122.820 0.202 0.000 1.969 70 A HA 0.211 4.527 4.320 -0.005 0.000 0.218 70 A C 2.224 179.886 177.584 0.130 0.000 1.169 70 A CA 1.454 53.553 52.037 0.103 0.000 0.635 70 A CB -0.444 18.623 19.000 0.112 0.000 0.810 70 A HN 0.331 nan 8.150 nan 0.000 0.445 71 F N 0.864 120.921 119.950 0.180 0.000 2.146 71 F HA -0.154 4.371 4.527 -0.004 0.000 0.298 71 F C 2.796 178.552 175.800 -0.073 0.000 1.096 71 F CA 1.734 59.795 58.000 0.103 0.000 1.275 71 F CB -0.278 38.783 39.000 0.102 0.000 1.008 71 F HN 0.157 nan 8.300 nan 0.000 0.480 72 S N -0.217 115.618 115.700 0.225 0.000 2.370 72 S HA -0.242 4.225 4.470 -0.005 0.000 0.226 72 S C 1.516 176.086 174.600 -0.050 0.000 1.033 72 S CA 1.670 59.925 58.200 0.091 0.000 1.011 72 S CB -0.523 62.865 63.200 0.313 0.000 0.852 72 S HN 0.370 nan 8.310 nan 0.000 0.457 73 D N 1.128 121.497 120.400 -0.052 0.000 2.103 73 D HA -0.058 4.579 4.640 -0.005 0.000 0.190 73 D C 2.232 178.401 176.300 -0.218 0.000 0.997 73 D CA 1.492 55.389 54.000 -0.172 0.000 0.833 73 D CB -0.715 39.964 40.800 -0.202 0.000 0.961 73 D HN 0.401 nan 8.370 nan 0.000 0.447 74 G N 0.264 108.996 108.800 -0.112 0.000 2.440 74 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.218 74 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.218 74 G C 1.653 176.537 174.900 -0.028 0.000 1.154 74 G CA 0.422 45.554 45.100 0.053 0.000 0.767 74 G HN 0.229 nan 8.290 nan 0.000 0.552 75 L N 0.611 121.762 121.223 -0.120 0.000 2.043 75 L HA -0.188 4.149 4.340 -0.005 0.000 0.212 75 L C 3.455 180.217 176.870 -0.179 0.000 1.075 75 L CA 1.237 55.964 54.840 -0.189 0.000 0.752 75 L CB -0.486 41.359 42.059 -0.356 0.000 0.891 75 L HN 0.348 nan 8.230 nan 0.000 0.432 76 A N -0.983 121.679 122.820 -0.265 0.000 1.917 76 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 76 A C 1.081 178.451 177.584 -0.356 0.000 1.182 76 A CA 1.435 53.233 52.037 -0.397 0.000 0.633 76 A CB -0.530 18.060 19.000 -0.684 0.000 0.819 76 A HN 0.535 nan 8.150 nan 0.000 0.448 77 H N -0.827 118.215 119.070 -0.045 0.000 2.355 77 H HA 0.404 4.959 4.556 -0.003 0.000 0.232 77 H C 0.614 175.938 175.328 -0.007 0.000 1.422 77 H CA -0.425 55.602 56.048 -0.035 0.000 1.261 77 H CB -0.038 29.688 29.762 -0.060 0.000 1.595 77 H HN 0.314 nan 8.280 nan 0.000 0.529 78 L N -0.315 120.955 121.223 0.078 0.000 2.141 78 L HA -0.130 4.206 4.340 -0.005 0.000 0.209 78 L C 1.864 178.772 176.870 0.063 0.000 1.094 78 L CA 1.155 56.031 54.840 0.060 0.000 0.763 78 L CB -0.016 42.055 42.059 0.020 0.000 0.908 78 L HN 0.231 nan 8.230 nan 0.000 0.437 79 D N -0.230 120.205 120.400 0.057 0.000 2.263 79 D HA -0.133 4.504 4.640 -0.005 0.000 0.208 79 D C 0.537 176.853 176.300 0.027 0.000 0.971 79 D CA 0.849 54.872 54.000 0.037 0.000 0.867 79 D CB 0.032 40.849 40.800 0.028 0.000 0.929 79 D HN 0.104 nan 8.370 nan 0.000 0.492 80 N N -0.202 118.521 118.700 0.038 0.000 2.710 80 N HA 0.075 4.812 4.740 -0.005 0.000 0.244 80 N C -0.137 175.401 175.510 0.046 0.000 1.321 80 N CA -0.174 52.882 53.050 0.010 0.000 0.758 80 N CB 0.290 38.748 38.487 -0.048 0.000 1.284 80 N HN -0.180 nan 8.380 nan 0.000 0.530 81 L N 1.625 122.904 121.223 0.093 0.000 2.209 81 L HA 0.214 4.551 4.340 -0.005 0.000 0.207 81 L C 1.796 178.817 176.870 0.252 0.000 1.094 81 L CA 1.316 56.295 54.840 0.231 0.000 0.790 81 L CB -0.387 41.773 42.059 0.167 0.000 0.932 81 L HN 0.346 nan 8.230 nan 0.000 0.447 82 K N -0.219 120.215 120.400 0.057 0.000 1.991 82 K HA -0.081 4.236 4.320 -0.005 0.000 0.212 82 K C 2.087 178.662 176.600 -0.041 0.000 1.049 82 K CA 1.408 57.665 56.287 -0.050 0.000 0.932 82 K CB -1.259 31.105 32.500 -0.228 0.000 0.717 82 K HN 0.299 nan 8.250 nan 0.000 0.441 83 G N 0.082 108.838 108.800 -0.073 0.000 2.574 83 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.220 83 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.220 83 G C 1.554 176.380 174.900 -0.123 0.000 1.173 83 G CA 1.958 46.995 45.100 -0.104 0.000 0.772 83 G HN 0.340 nan 8.290 nan 0.000 0.585 84 T N 0.349 114.820 114.554 -0.139 0.000 2.833 84 T HA -0.040 4.307 4.350 -0.005 0.000 0.269 84 T C 1.748 176.188 174.700 -0.433 0.000 1.054 84 T CA 1.110 63.025 62.100 -0.308 0.000 1.135 84 T CB -0.226 68.415 68.868 -0.380 0.000 0.869 84 T HN 0.273 nan 8.240 nan 0.000 0.466 85 F N 0.249 120.140 119.950 -0.098 0.000 2.678 85 F HA 0.519 5.042 4.527 -0.007 0.000 0.305 85 F C 2.117 177.857 175.800 -0.099 0.000 1.090 85 F CA -0.477 57.458 58.000 -0.109 0.000 1.272 85 F CB -0.335 38.576 39.000 -0.148 0.000 1.060 85 F HN 0.051 nan 8.300 nan 0.000 0.576 86 A N 0.180 123.018 122.820 0.030 0.000 1.884 86 A HA -0.255 4.062 4.320 -0.005 0.000 0.219 86 A C 2.308 179.893 177.584 0.003 0.000 1.197 86 A CA 2.751 54.788 52.037 0.000 0.000 0.637 86 A CB -1.288 17.689 19.000 -0.038 0.000 0.827 86 A HN 0.297 nan 8.150 nan 0.000 0.450 87 T N 0.280 114.823 114.554 -0.017 0.000 2.720 87 T HA -0.110 4.237 4.350 -0.005 0.000 0.268 87 T C 1.771 176.469 174.700 -0.003 0.000 1.037 87 T CA 1.529 63.617 62.100 -0.020 0.000 1.144 87 T CB -0.392 68.454 68.868 -0.036 0.000 0.864 87 T HN 0.373 nan 8.240 nan 0.000 0.444 88 L N 0.589 121.833 121.223 0.036 0.000 2.141 88 L HA -0.077 4.259 4.340 -0.005 0.000 0.209 88 L C 2.812 179.751 176.870 0.115 0.000 1.094 88 L CA 0.858 55.760 54.840 0.104 0.000 0.763 88 L CB -0.458 41.725 42.059 0.207 0.000 0.908 88 L HN 0.279 nan 8.230 nan 0.000 0.437 89 S N -0.146 115.582 115.700 0.047 0.000 2.345 89 S HA -0.168 4.298 4.470 -0.005 0.000 0.219 89 S C 1.783 176.340 174.600 -0.072 0.000 1.031 89 S CA 1.182 59.368 58.200 -0.024 0.000 0.984 89 S CB -0.064 63.123 63.200 -0.023 0.000 0.874 89 S HN 0.439 nan 8.310 nan 0.000 0.451 90 E N 0.759 120.922 120.200 -0.061 0.000 2.086 90 E HA -0.237 4.110 4.350 -0.005 0.000 0.200 90 E C 2.058 178.594 176.600 -0.107 0.000 1.012 90 E CA 1.521 57.869 56.400 -0.086 0.000 0.812 90 E CB -0.459 29.209 29.700 -0.053 0.000 0.743 90 E HN 0.415 nan 8.360 nan 0.000 0.453 91 L N 0.845 122.010 121.223 -0.096 0.000 1.943 91 L HA -0.226 4.111 4.340 -0.005 0.000 0.215 91 L C 2.140 178.906 176.870 -0.172 0.000 1.074 91 L CA 2.192 56.938 54.840 -0.158 0.000 0.759 91 L CB -0.601 41.324 42.059 -0.223 0.000 0.888 91 L HN 0.098 nan 8.230 nan 0.000 0.433 92 H N -2.010 117.027 119.070 -0.055 0.000 2.423 92 H HA -0.075 4.477 4.556 -0.006 0.000 0.297 92 H C 2.071 177.384 175.328 -0.025 0.000 1.075 92 H CA 1.531 57.587 56.048 0.013 0.000 1.342 92 H CB -0.204 29.612 29.762 0.090 0.000 1.395 92 H HN 0.435 nan 8.280 nan 0.000 0.530 93 C N -0.216 119.006 119.300 -0.131 0.000 3.047 93 C HA -0.022 4.435 4.460 -0.005 0.000 0.286 93 C C 2.297 177.074 174.990 -0.355 0.000 1.337 93 C CA 0.282 58.937 59.018 -0.604 0.000 1.696 93 C CB -0.222 26.833 27.740 -1.142 0.000 2.160 93 C HN 0.572 nan 8.230 nan 0.000 0.545 94 D N 0.479 120.711 120.400 -0.280 0.000 2.219 94 D HA -0.090 4.547 4.640 -0.005 0.000 0.205 94 D C 1.960 178.082 176.300 -0.297 0.000 0.970 94 D CA 1.305 55.196 54.000 -0.181 0.000 0.851 94 D CB -0.120 40.620 40.800 -0.100 0.000 0.943 94 D HN 0.463 nan 8.370 nan 0.000 0.488 95 K N -0.203 120.005 120.400 -0.319 0.000 2.225 95 K HA 0.158 4.475 4.320 -0.005 0.000 0.204 95 K C 2.042 178.400 176.600 -0.403 0.000 1.047 95 K CA 0.094 56.193 56.287 -0.314 0.000 0.970 95 K CB 0.154 32.568 32.500 -0.143 0.000 0.939 95 K HN -0.081 nan 8.250 nan 0.000 0.472 96 L N 0.841 121.925 121.223 -0.231 0.000 2.313 96 L HA 0.018 4.354 4.340 -0.005 0.000 0.214 96 L C -0.215 176.760 176.870 0.176 0.000 1.119 96 L CA 0.374 55.219 54.840 0.009 0.000 0.809 96 L CB -0.567 41.540 42.059 0.081 0.000 0.933 96 L HN 0.363 nan 8.230 nan 0.000 0.449 97 H N -1.290 117.926 119.070 0.244 0.000 2.592 97 H HA -0.112 4.441 4.556 -0.005 0.000 0.323 97 H C -0.134 175.426 175.328 0.387 0.000 1.117 97 H CA -0.033 56.220 56.048 0.342 0.000 1.120 97 H CB -2.172 27.747 29.762 0.262 0.000 1.561 97 H HN 0.124 nan 8.280 nan 0.000 0.409 98 V N 1.120 121.262 119.914 0.380 0.000 2.649 98 V HA 0.006 4.123 4.120 -0.005 0.000 0.292 98 V C 1.244 177.390 176.094 0.087 0.000 1.055 98 V CA -0.257 62.121 62.300 0.130 0.000 1.023 98 V CB 1.898 33.670 31.823 -0.086 0.000 0.992 98 V HN 0.427 nan 8.190 nan 0.000 0.480 99 D N 6.401 126.770 120.400 -0.052 0.000 2.390 99 D HA 0.103 4.740 4.640 -0.005 0.000 0.249 99 D C -1.543 174.462 176.300 -0.491 0.000 1.144 99 D CA -1.443 52.426 54.000 -0.217 0.000 0.880 99 D CB 2.073 42.790 40.800 -0.138 0.000 1.182 99 D HN 0.244 nan 8.370 nan 0.000 0.451 100 P HA -0.163 nan 4.420 nan 0.000 0.221 100 P C 1.001 178.023 177.300 -0.463 0.000 1.145 100 P CA 0.878 63.595 63.100 -0.639 0.000 0.795 100 P CB 0.318 31.979 31.700 -0.065 0.000 0.775 101 E N 1.190 121.220 120.200 -0.284 0.000 2.160 101 E HA -0.215 4.132 4.350 -0.005 0.000 0.195 101 E C 1.415 177.925 176.600 -0.150 0.000 0.991 101 E CA 1.738 58.044 56.400 -0.156 0.000 0.810 101 E CB -1.124 28.509 29.700 -0.112 0.000 0.742 101 E HN 0.303 nan 8.360 nan 0.000 0.466 102 N N -0.982 117.578 118.700 -0.233 0.000 2.457 102 N HA -0.030 4.706 4.740 -0.005 0.000 0.180 102 N C 0.813 176.292 175.510 -0.052 0.000 1.050 102 N CA 0.612 53.589 53.050 -0.122 0.000 0.906 102 N CB -0.072 38.382 38.487 -0.055 0.000 0.968 102 N HN 0.125 nan 8.380 nan 0.000 0.445 103 F N 1.111 121.055 119.950 -0.010 0.000 2.186 103 F HA 0.029 4.553 4.527 -0.005 0.000 0.299 103 F C 2.408 178.213 175.800 0.009 0.000 1.090 103 F CA 0.608 58.594 58.000 -0.024 0.000 1.307 103 F CB -0.688 38.278 39.000 -0.057 0.000 1.019 103 F HN 0.015 nan 8.300 nan 0.000 0.489 104 R N 0.660 121.241 120.500 0.135 0.000 2.092 104 R HA -0.094 4.243 4.340 -0.005 0.000 0.231 104 R C 2.130 178.468 176.300 0.065 0.000 1.119 104 R CA 0.973 57.132 56.100 0.099 0.000 0.970 104 R CB -0.375 29.957 30.300 0.053 0.000 0.864 104 R HN 0.280 nan 8.270 nan 0.000 0.440 105 L N 0.633 121.851 121.223 -0.008 0.000 2.017 105 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 105 L C 2.457 179.344 176.870 0.028 0.000 1.073 105 L CA 0.847 55.630 54.840 -0.094 0.000 0.745 105 L CB -0.540 41.316 42.059 -0.339 0.000 0.894 105 L HN 0.290 nan 8.230 nan 0.000 0.432 106 L N 0.245 121.521 121.223 0.090 0.000 2.083 106 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 106 L C 2.267 179.231 176.870 0.156 0.000 1.083 106 L CA 2.054 56.979 54.840 0.142 0.000 0.752 106 L CB -1.037 41.142 42.059 0.200 0.000 0.899 106 L HN 0.125 nan 8.230 nan 0.000 0.433 107 G N -0.784 108.134 108.800 0.197 0.000 2.404 107 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.215 107 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.215 107 G C 1.411 176.389 174.900 0.129 0.000 1.174 107 G CA 0.868 46.088 45.100 0.200 0.000 0.780 107 G HN 0.572 nan 8.290 nan 0.000 0.537 108 N N 0.213 118.984 118.700 0.119 0.000 2.223 108 N HA -0.110 4.627 4.740 -0.005 0.000 0.185 108 N C 2.332 177.897 175.510 0.091 0.000 1.016 108 N CA 1.204 54.318 53.050 0.106 0.000 0.863 108 N CB -0.051 38.497 38.487 0.102 0.000 0.983 108 N HN 0.330 nan 8.380 nan 0.000 0.429 109 V N -0.530 119.443 119.914 0.097 0.000 2.591 109 V HA -0.015 4.102 4.120 -0.005 0.000 0.249 109 V C 1.823 177.922 176.094 0.009 0.000 1.053 109 V CA 0.946 63.287 62.300 0.069 0.000 1.068 109 V CB -0.577 31.306 31.823 0.101 0.000 0.689 109 V HN 0.298 nan 8.190 nan 0.000 0.462 110 L N 0.126 121.345 121.223 -0.005 0.000 2.042 110 L HA -0.119 4.218 4.340 -0.005 0.000 0.210 110 L C 2.612 179.426 176.870 -0.092 0.000 1.076 110 L CA 2.355 57.151 54.840 -0.073 0.000 0.749 110 L CB -0.315 41.643 42.059 -0.170 0.000 0.893 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 V N -0.487 119.405 119.914 -0.036 0.000 2.343 111 V HA -0.348 3.769 4.120 -0.005 0.000 0.247 111 V C 2.721 178.716 176.094 -0.165 0.000 1.051 111 V CA 1.929 64.196 62.300 -0.055 0.000 1.036 111 V CB -0.627 31.275 31.823 0.131 0.000 0.654 111 V HN 0.587 nan 8.190 nan 0.000 0.451 112 C N -0.699 118.556 119.300 -0.075 0.000 2.429 112 C HA -0.116 4.340 4.460 -0.005 0.000 0.277 112 C C 2.735 177.643 174.990 -0.137 0.000 1.262 112 C CA 0.846 59.809 59.018 -0.093 0.000 1.733 112 C CB -0.914 26.793 27.740 -0.054 0.000 2.010 112 C HN 0.446 nan 8.230 nan 0.000 0.483 113 V N 1.210 121.058 119.914 -0.110 0.000 2.287 113 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 113 V C 2.389 178.402 176.094 -0.135 0.000 1.053 113 V CA 1.967 64.231 62.300 -0.060 0.000 1.027 113 V CB -0.718 31.091 31.823 -0.024 0.000 0.646 113 V HN 0.553 nan 8.190 nan 0.000 0.447 114 L N 0.162 121.219 121.223 -0.278 0.000 2.012 114 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 114 L C 2.731 179.227 176.870 -0.625 0.000 1.073 114 L CA 1.863 56.431 54.840 -0.453 0.000 0.748 114 L CB -0.926 40.626 42.059 -0.845 0.000 0.891 114 L HN 0.393 nan 8.230 nan 0.000 0.431 115 A N -1.395 120.971 122.820 -0.757 0.000 1.969 115 A HA -0.245 4.071 4.320 -0.005 0.000 0.218 115 A C 2.226 179.735 177.584 -0.126 0.000 1.169 115 A CA 1.410 53.205 52.037 -0.405 0.000 0.635 115 A CB -0.890 18.019 19.000 -0.153 0.000 0.810 115 A HN 0.521 nan 8.150 nan 0.000 0.445 116 H N -1.992 116.903 119.070 -0.292 0.000 2.357 116 H HA -0.128 4.424 4.556 -0.006 0.000 0.301 116 H C 1.595 176.602 175.328 -0.535 0.000 1.082 116 H CA 1.425 57.259 56.048 -0.357 0.000 1.342 116 H CB -0.004 29.523 29.762 -0.392 0.000 1.389 116 H HN 0.549 nan 8.280 nan 0.000 0.511 117 H N -1.310 117.550 119.070 -0.351 0.000 2.551 117 H HA -0.012 4.541 4.556 -0.006 0.000 0.266 117 H C 0.655 175.597 175.328 -0.644 0.000 0.977 117 H CA 0.530 56.233 56.048 -0.575 0.000 1.163 117 H CB 0.300 29.676 29.762 -0.642 0.000 1.381 117 H HN 0.367 nan 8.280 nan 0.000 0.581 118 F N -0.862 119.004 119.950 -0.139 0.000 2.767 118 F HA 0.271 4.795 4.527 -0.005 0.000 0.323 118 F C 1.803 177.607 175.800 0.006 0.000 1.091 118 F CA 0.447 58.428 58.000 -0.032 0.000 1.192 118 F CB 0.566 39.584 39.000 0.030 0.000 1.056 118 F HN 0.183 nan 8.300 nan 0.000 0.571 119 G N 1.936 110.801 108.800 0.107 0.000 2.594 119 G HA2 -0.448 3.509 3.960 -0.005 0.000 0.297 119 G HA3 -0.448 3.509 3.960 -0.005 0.000 0.297 119 G C 1.325 176.325 174.900 0.167 0.000 1.273 119 G CA 0.631 45.790 45.100 0.098 0.000 0.974 119 G HN 0.473 nan 8.290 nan 0.000 0.552 120 K N 0.666 121.139 120.400 0.122 0.000 2.442 120 K HA -0.009 4.308 4.320 -0.005 0.000 0.199 120 K C 1.868 178.544 176.600 0.125 0.000 1.044 120 K CA 1.999 58.353 56.287 0.113 0.000 0.941 120 K CB -0.111 32.433 32.500 0.073 0.000 0.759 120 K HN 0.605 nan 8.250 nan 0.000 0.472 121 E N 0.292 120.589 120.200 0.162 0.000 2.204 121 E HA -0.138 4.209 4.350 -0.005 0.000 0.195 121 E C -0.081 176.611 176.600 0.154 0.000 0.990 121 E CA 0.654 57.142 56.400 0.146 0.000 0.821 121 E CB -0.043 29.768 29.700 0.185 0.000 0.750 121 E HN 0.335 nan 8.360 nan 0.000 0.477 122 F N 2.570 122.558 119.950 0.063 0.000 2.660 122 F HA 0.039 4.563 4.527 -0.006 0.000 0.342 122 F C 0.665 176.497 175.800 0.053 0.000 1.195 122 F CA -0.433 57.597 58.000 0.051 0.000 1.300 122 F CB -0.368 38.674 39.000 0.071 0.000 1.616 122 F HN -0.214 nan 8.300 nan 0.000 0.592 123 T N 0.449 114.965 114.554 -0.063 0.000 2.663 123 T HA 0.057 4.404 4.350 -0.005 0.000 0.325 123 T C -1.483 173.129 174.700 -0.146 0.000 1.059 123 T CA -0.982 61.080 62.100 -0.062 0.000 1.039 123 T CB 0.441 69.275 68.868 -0.056 0.000 0.996 123 T HN 0.191 nan 8.240 nan 0.000 0.539 124 P HA 0.081 nan 4.420 nan 0.000 0.217 124 P C -1.464 175.779 177.300 -0.096 0.000 1.151 124 P CA 0.876 63.933 63.100 -0.071 0.000 0.828 124 P CB -1.412 30.277 31.700 -0.019 0.000 0.788 125 P HA -0.182 nan 4.420 nan 0.000 0.216 125 P C 1.807 179.026 177.300 -0.136 0.000 1.167 125 P CA 1.387 64.431 63.100 -0.094 0.000 0.933 125 P CB -0.657 30.995 31.700 -0.080 0.000 0.793 126 V N -0.627 119.166 119.914 -0.201 0.000 2.626 126 V HA -0.237 3.880 4.120 -0.005 0.000 0.252 126 V C 2.648 178.546 176.094 -0.326 0.000 1.067 126 V CA 1.736 63.888 62.300 -0.247 0.000 1.081 126 V CB -1.234 30.408 31.823 -0.302 0.000 0.686 126 V HN 0.225 nan 8.190 nan 0.000 0.468 127 Q N 0.256 119.788 119.800 -0.446 0.000 2.046 127 Q HA -0.188 4.149 4.340 -0.005 0.000 0.200 127 Q C 2.370 178.377 176.000 0.011 0.000 0.975 127 Q CA 1.784 57.449 55.803 -0.231 0.000 0.836 127 Q CB -0.268 28.429 28.738 -0.068 0.000 0.896 127 Q HN 0.595 nan 8.270 nan 0.000 0.428 128 A N 1.077 123.878 122.820 -0.032 0.000 1.903 128 A HA -0.252 4.064 4.320 -0.005 0.000 0.219 128 A C 2.290 179.863 177.584 -0.018 0.000 1.191 128 A CA 2.180 54.211 52.037 -0.011 0.000 0.638 128 A CB -1.119 17.860 19.000 -0.035 0.000 0.823 128 A HN 0.583 nan 8.150 nan 0.000 0.451 129 A N -2.125 120.658 122.820 -0.063 0.000 1.898 129 A HA -0.056 4.261 4.320 -0.005 0.000 0.216 129 A C 2.115 179.628 177.584 -0.119 0.000 1.181 129 A CA 1.596 53.559 52.037 -0.123 0.000 0.620 129 A CB -0.703 18.180 19.000 -0.194 0.000 0.819 129 A HN 0.583 nan 8.150 nan 0.000 0.442 130 Y N 0.232 120.534 120.300 0.003 0.000 2.314 130 Y HA -0.134 4.414 4.550 -0.005 0.000 0.293 130 Y C 2.736 178.695 175.900 0.099 0.000 1.129 130 Y CA 1.509 59.662 58.100 0.087 0.000 1.201 130 Y CB 0.001 38.595 38.460 0.224 0.000 0.999 130 Y HN 0.326 nan 8.280 nan 0.000 0.541 131 Q N 0.182 120.112 119.800 0.217 0.000 2.170 131 Q HA -0.209 4.128 4.340 -0.005 0.000 0.203 131 Q C 2.068 178.128 176.000 0.100 0.000 0.976 131 Q CA 1.244 57.141 55.803 0.158 0.000 0.858 131 Q CB -0.268 28.541 28.738 0.118 0.000 0.907 131 Q HN 0.350 nan 8.270 nan 0.000 0.433 132 K N 0.188 120.618 120.400 0.050 0.000 2.009 132 K HA -0.122 4.195 4.320 -0.005 0.000 0.210 132 K C 2.145 178.760 176.600 0.025 0.000 1.049 132 K CA 1.273 57.570 56.287 0.016 0.000 0.929 132 K CB -0.269 32.211 32.500 -0.034 0.000 0.714 132 K HN -0.006 nan 8.250 nan 0.000 0.440 133 V N -0.157 119.767 119.914 0.016 0.000 2.343 133 V HA -0.211 3.906 4.120 -0.005 0.000 0.247 133 V C 2.161 178.305 176.094 0.084 0.000 1.051 133 V CA 1.564 63.877 62.300 0.021 0.000 1.036 133 V CB -0.365 31.448 31.823 -0.017 0.000 0.654 133 V HN 0.128 nan 8.190 nan 0.000 0.451 134 V N 0.111 120.122 119.914 0.162 0.000 2.358 134 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 134 V C 2.712 178.876 176.094 0.116 0.000 1.047 134 V CA 1.985 64.416 62.300 0.218 0.000 1.035 134 V CB -0.757 31.221 31.823 0.258 0.000 0.658 134 V HN 0.555 nan 8.190 nan 0.000 0.452 135 A N 0.006 122.881 122.820 0.091 0.000 1.908 135 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 135 A C 2.358 179.957 177.584 0.025 0.000 1.181 135 A CA 2.126 54.200 52.037 0.062 0.000 0.627 135 A CB -1.180 17.854 19.000 0.056 0.000 0.818 135 A HN 0.556 nan 8.150 nan 0.000 0.445 136 G N -0.739 108.063 108.800 0.005 0.000 2.394 136 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.214 136 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.214 136 G C 1.674 176.489 174.900 -0.141 0.000 1.176 136 G CA 1.447 46.529 45.100 -0.031 0.000 0.786 136 G HN 0.928 nan 8.290 nan 0.000 0.533 137 V N 1.128 120.911 119.914 -0.219 0.000 2.407 137 V HA -0.005 4.112 4.120 -0.005 0.000 0.248 137 V C 2.936 178.692 176.094 -0.564 0.000 1.055 137 V CA 2.474 64.418 62.300 -0.594 0.000 1.049 137 V CB -0.755 30.631 31.823 -0.728 0.000 0.662 137 V HN 0.421 nan 8.190 nan 0.000 0.455 138 A N 0.579 123.257 122.820 -0.237 0.000 1.940 138 A HA -0.217 4.100 4.320 -0.005 0.000 0.219 138 A C 2.018 179.599 177.584 -0.006 0.000 1.176 138 A CA 2.138 54.132 52.037 -0.071 0.000 0.631 138 A CB -0.916 18.149 19.000 0.107 0.000 0.814 138 A HN 0.668 nan 8.150 nan 0.000 0.446 139 N N 0.424 119.118 118.700 -0.010 0.000 2.142 139 N HA -0.076 4.661 4.740 -0.005 0.000 0.186 139 N C 1.898 177.439 175.510 0.052 0.000 1.023 139 N CA 1.625 54.733 53.050 0.097 0.000 0.852 139 N CB -0.617 37.921 38.487 0.085 0.000 0.998 139 N HN 0.463 nan 8.380 nan 0.000 0.424 140 A N 1.317 124.056 122.820 -0.136 0.000 1.873 140 A HA -0.021 4.296 4.320 -0.005 0.000 0.215 140 A C 2.339 179.787 177.584 -0.226 0.000 1.186 140 A CA 0.790 52.719 52.037 -0.179 0.000 0.616 140 A CB -0.802 18.027 19.000 -0.286 0.000 0.823 140 A HN 0.218 nan 8.150 nan 0.000 0.442 141 L N -0.775 120.173 121.223 -0.458 0.000 2.127 141 L HA -0.215 4.122 4.340 -0.005 0.000 0.211 141 L C 2.818 179.543 176.870 -0.242 0.000 1.089 141 L CA 1.226 55.769 54.840 -0.494 0.000 0.757 141 L CB -0.410 41.007 42.059 -1.070 0.000 0.899 141 L HN 0.481 nan 8.230 nan 0.000 0.434 142 A N -1.743 121.044 122.820 -0.055 0.000 2.206 142 A HA -0.205 4.112 4.320 -0.005 0.000 0.211 142 A C 1.790 179.157 177.584 -0.361 0.000 1.158 142 A CA 0.816 52.936 52.037 0.137 0.000 0.761 142 A CB -0.641 18.554 19.000 0.324 0.000 0.801 142 A HN 0.526 nan 8.150 nan 0.000 0.473 143 H N 1.007 119.799 119.070 -0.464 0.000 2.265 143 H HA -0.166 4.387 4.556 -0.005 0.000 0.293 143 H C 1.821 176.950 175.328 -0.332 0.000 1.089 143 H CA 2.419 58.159 56.048 -0.513 0.000 1.244 143 H CB 0.049 29.704 29.762 -0.178 0.000 1.355 143 H HN 0.288 nan 8.280 nan 0.000 0.485 144 K N -0.325 119.942 120.400 -0.221 0.000 2.281 144 K HA -0.174 4.143 4.320 -0.005 0.000 0.203 144 K C 1.844 178.348 176.600 -0.161 0.000 1.046 144 K CA 1.188 57.349 56.287 -0.209 0.000 0.938 144 K CB -0.229 32.170 32.500 -0.168 0.000 0.737 144 K HN 0.460 nan 8.250 nan 0.000 0.458 145 Y N 0.509 120.719 120.300 -0.150 0.000 2.286 145 Y HA -0.065 4.482 4.550 -0.005 0.000 0.293 145 Y C 1.465 177.389 175.900 0.040 0.000 1.124 145 Y CA 0.315 58.399 58.100 -0.027 0.000 1.178 145 Y CB -0.581 37.905 38.460 0.043 0.000 1.010 145 Y HN 0.091 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.108 119.070 0.064 0.000 2.539 146 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 146 H CA 0.000 56.032 56.048 -0.028 0.000 1.023 146 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496