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 2zlw_1_D DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY 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 0.000 176.053 176.094 -0.068 0.000 1.182 1 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 1 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 2 Q N 2.322 122.089 119.800 -0.055 0.000 2.730 2 Q HA 0.449 4.790 4.340 0.003 0.000 0.244 2 Q C 0.127 176.096 176.000 -0.053 0.000 1.176 2 Q CA -0.576 55.197 55.803 -0.050 0.000 1.024 2 Q CB 1.159 29.874 28.738 -0.038 0.000 1.215 2 Q HN 0.385 nan 8.270 nan 0.000 0.542 3 L N 0.567 121.749 121.223 -0.067 0.000 2.361 3 L HA 0.193 4.534 4.340 0.003 0.000 0.161 3 L C 1.010 177.847 176.870 -0.056 0.000 0.893 3 L CA 0.519 55.316 54.840 -0.071 0.000 1.513 3 L CB -0.707 41.293 42.059 -0.097 0.000 1.826 3 L HN 0.650 nan 8.230 nan 0.000 0.453 4 S N -2.079 113.587 115.700 -0.057 0.000 2.745 4 S HA 0.576 5.048 4.470 0.003 0.000 0.306 4 S C 0.761 175.333 174.600 -0.045 0.000 1.137 4 S CA -0.099 58.074 58.200 -0.045 0.000 0.900 4 S CB 1.232 64.407 63.200 -0.041 0.000 1.176 4 S HN 0.639 nan 8.310 nan 0.000 0.520 5 G N 0.691 109.470 108.800 -0.036 0.000 2.408 5 G HA2 -0.062 3.899 3.960 0.003 0.000 0.217 5 G HA3 -0.062 3.899 3.960 0.003 0.000 0.217 5 G C 1.044 175.925 174.900 -0.033 0.000 1.150 5 G CA 0.519 45.599 45.100 -0.033 0.000 0.776 5 G HN 0.700 nan 8.290 nan 0.000 0.542 6 E N 0.552 120.733 120.200 -0.033 0.000 2.170 6 E HA -0.010 4.341 4.350 0.003 0.000 0.191 6 E C 2.388 178.963 176.600 -0.041 0.000 0.981 6 E CA 0.462 56.843 56.400 -0.031 0.000 0.830 6 E CB -0.007 29.678 29.700 -0.026 0.000 0.775 6 E HN 0.604 nan 8.360 nan 0.000 0.470 7 E N 1.145 121.312 120.200 -0.055 0.000 2.028 7 E HA -0.111 4.240 4.350 0.003 0.000 0.190 7 E C 2.073 178.616 176.600 -0.094 0.000 0.984 7 E CA 0.727 57.080 56.400 -0.079 0.000 0.800 7 E CB -0.034 29.611 29.700 -0.090 0.000 0.758 7 E HN 0.103 nan 8.360 nan 0.000 0.448 8 K N 0.837 121.183 120.400 -0.089 0.000 2.052 8 K HA -0.223 4.099 4.320 0.003 0.000 0.215 8 K C 2.259 178.826 176.600 -0.056 0.000 1.053 8 K CA 1.492 57.726 56.287 -0.088 0.000 0.934 8 K CB -0.361 32.097 32.500 -0.071 0.000 0.717 8 K HN 0.080 nan 8.250 nan 0.000 0.450 9 A N 1.063 123.862 122.820 -0.036 0.000 2.076 9 A HA -0.105 4.217 4.320 0.003 0.000 0.220 9 A C 2.235 179.818 177.584 -0.002 0.000 1.160 9 A CA 1.838 53.868 52.037 -0.012 0.000 0.653 9 A CB -0.477 18.516 19.000 -0.012 0.000 0.801 9 A HN 0.405 nan 8.150 nan 0.000 0.455 10 A N -0.994 121.812 122.820 -0.023 0.000 1.984 10 A HA 0.211 4.532 4.320 0.003 0.000 0.214 10 A C 1.995 179.583 177.584 0.005 0.000 1.173 10 A CA 1.258 53.287 52.037 -0.013 0.000 0.673 10 A CB -0.361 18.616 19.000 -0.040 0.000 0.830 10 A HN 0.343 nan 8.150 nan 0.000 0.453 11 V N -0.049 119.832 119.914 -0.055 0.000 2.951 11 V HA -0.028 4.094 4.120 0.003 0.000 0.255 11 V C 1.931 178.076 176.094 0.085 0.000 1.088 11 V CA 1.142 63.388 62.300 -0.090 0.000 1.109 11 V CB -0.418 31.188 31.823 -0.363 0.000 0.724 11 V HN 0.524 nan 8.190 nan 0.000 0.471 12 L N -0.448 120.821 121.223 0.077 0.000 2.607 12 L HA 0.284 4.626 4.340 0.003 0.000 0.228 12 L C 2.207 179.196 176.870 0.199 0.000 1.123 12 L CA 0.651 55.590 54.840 0.164 0.000 0.890 12 L CB -0.237 41.899 42.059 0.129 0.000 1.103 12 L HN 0.306 nan 8.230 nan 0.000 0.468 13 A N 0.072 122.983 122.820 0.151 0.000 1.942 13 A HA -0.016 4.306 4.320 0.003 0.000 0.209 13 A C 1.986 179.654 177.584 0.141 0.000 1.214 13 A CA 0.353 52.466 52.037 0.128 0.000 0.686 13 A CB -0.213 18.835 19.000 0.081 0.000 0.871 13 A HN 0.258 nan 8.150 nan 0.000 0.460 14 L N -1.377 119.931 121.223 0.143 0.000 2.217 14 L HA -0.007 4.335 4.340 0.003 0.000 0.211 14 L C 1.934 178.858 176.870 0.091 0.000 1.107 14 L CA 1.246 56.116 54.840 0.049 0.000 0.783 14 L CB -0.336 41.728 42.059 0.008 0.000 0.919 14 L HN 0.673 nan 8.230 nan 0.000 0.442 15 W N 0.056 121.408 121.300 0.086 0.000 2.937 15 W HA -0.070 4.591 4.660 0.002 0.000 0.245 15 W C 0.870 177.462 176.519 0.121 0.000 1.306 15 W CA 0.646 58.056 57.345 0.107 0.000 1.470 15 W CB 0.167 29.689 29.460 0.103 0.000 1.132 15 W HN 0.299 nan 8.180 nan 0.000 0.675 16 D N -0.084 120.448 120.400 0.220 0.000 2.348 16 D HA -0.051 4.591 4.640 0.003 0.000 0.211 16 D C 1.420 177.769 176.300 0.082 0.000 0.998 16 D CA 0.987 55.083 54.000 0.160 0.000 0.873 16 D CB 0.236 41.127 40.800 0.151 0.000 0.925 16 D HN 0.068 nan 8.370 nan 0.000 0.524 17 K N -0.539 119.908 120.400 0.078 0.000 2.367 17 K HA 0.184 4.506 4.320 0.003 0.000 0.195 17 K C 0.123 176.777 176.600 0.089 0.000 1.060 17 K CA -0.064 56.299 56.287 0.127 0.000 1.022 17 K CB 0.894 33.579 32.500 0.308 0.000 0.894 17 K HN -0.127 nan 8.250 nan 0.000 0.540 18 V N 3.357 123.218 119.914 -0.089 0.000 2.493 18 V HA -0.041 4.080 4.120 0.003 0.000 0.292 18 V C 0.085 175.990 176.094 -0.315 0.000 1.016 18 V CA -0.106 62.004 62.300 -0.318 0.000 1.097 18 V CB 0.270 31.442 31.823 -1.084 0.000 0.947 18 V HN 0.319 nan 8.190 nan 0.000 0.479 19 N N 4.674 123.213 118.700 -0.267 0.000 2.527 19 N HA 0.164 4.906 4.740 0.003 0.000 0.236 19 N C 0.973 176.364 175.510 -0.199 0.000 0.999 19 N CA -0.233 52.691 53.050 -0.211 0.000 0.935 19 N CB 1.158 39.508 38.487 -0.227 0.000 1.132 19 N HN 0.679 nan 8.380 nan 0.000 0.511 20 E N 1.966 122.088 120.200 -0.130 0.000 2.118 20 E HA -0.245 4.107 4.350 0.003 0.000 0.195 20 E C 1.053 177.633 176.600 -0.033 0.000 0.992 20 E CA 1.394 57.761 56.400 -0.055 0.000 0.804 20 E CB 0.292 30.037 29.700 0.075 0.000 0.741 20 E HN 0.793 nan 8.360 nan 0.000 0.458 21 E N 0.849 121.026 120.200 -0.039 0.000 2.158 21 E HA -0.109 4.242 4.350 0.003 0.000 0.191 21 E C 1.830 178.395 176.600 -0.058 0.000 0.982 21 E CA 0.563 56.942 56.400 -0.036 0.000 0.823 21 E CB -0.075 29.607 29.700 -0.030 0.000 0.766 21 E HN 0.194 nan 8.360 nan 0.000 0.468 22 E N 0.850 120.992 120.200 -0.096 0.000 2.072 22 E HA -0.107 4.244 4.350 0.003 0.000 0.190 22 E C 2.218 178.763 176.600 -0.092 0.000 0.982 22 E CA 1.354 57.688 56.400 -0.110 0.000 0.803 22 E CB 0.236 29.820 29.700 -0.194 0.000 0.755 22 E HN 0.177 nan 8.360 nan 0.000 0.453 23 V N 0.306 120.135 119.914 -0.142 0.000 2.591 23 V HA -0.097 4.025 4.120 0.003 0.000 0.249 23 V C 2.261 178.319 176.094 -0.061 0.000 1.053 23 V CA 1.621 63.862 62.300 -0.098 0.000 1.068 23 V CB -0.576 31.140 31.823 -0.177 0.000 0.689 23 V HN 0.318 nan 8.190 nan 0.000 0.462 24 G N 0.520 109.287 108.800 -0.055 0.000 2.404 24 G HA2 -0.093 3.868 3.960 0.003 0.000 0.215 24 G HA3 -0.093 3.868 3.960 0.003 0.000 0.215 24 G C 1.621 176.505 174.900 -0.028 0.000 1.174 24 G CA 0.879 45.960 45.100 -0.033 0.000 0.780 24 G HN 0.548 nan 8.290 nan 0.000 0.537 25 G N 0.379 109.163 108.800 -0.027 0.000 2.402 25 G HA2 -0.136 3.825 3.960 0.003 0.000 0.216 25 G HA3 -0.136 3.825 3.960 0.003 0.000 0.216 25 G C 1.533 176.417 174.900 -0.026 0.000 1.162 25 G CA 1.193 46.278 45.100 -0.026 0.000 0.777 25 G HN 0.532 nan 8.290 nan 0.000 0.539 26 E N 0.496 120.684 120.200 -0.020 0.000 2.051 26 E HA -0.048 4.304 4.350 0.003 0.000 0.192 26 E C 2.753 179.331 176.600 -0.037 0.000 0.991 26 E CA 1.189 57.574 56.400 -0.025 0.000 0.799 26 E CB -0.293 29.409 29.700 0.003 0.000 0.748 26 E HN 0.305 nan 8.360 nan 0.000 0.449 27 A N 1.559 124.357 122.820 -0.036 0.000 1.851 27 A HA -0.199 4.122 4.320 0.003 0.000 0.216 27 A C 2.317 179.884 177.584 -0.029 0.000 1.195 27 A CA 1.447 53.458 52.037 -0.044 0.000 0.622 27 A CB -1.013 17.947 19.000 -0.066 0.000 0.831 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 L N -0.706 120.502 121.223 -0.025 0.000 2.042 28 L HA -0.186 4.155 4.340 0.003 0.000 0.210 28 L C 2.645 179.491 176.870 -0.040 0.000 1.076 28 L CA 1.706 56.533 54.840 -0.022 0.000 0.749 28 L CB -0.859 41.194 42.059 -0.010 0.000 0.893 28 L HN 0.524 nan 8.230 nan 0.000 0.432 29 G N -0.650 108.127 108.800 -0.038 0.000 2.446 29 G HA2 -0.277 3.684 3.960 0.003 0.000 0.217 29 G HA3 -0.277 3.684 3.960 0.003 0.000 0.217 29 G C 1.649 176.518 174.900 -0.052 0.000 1.168 29 G CA 0.520 45.595 45.100 -0.042 0.000 0.771 29 G HN 0.331 nan 8.290 nan 0.000 0.551 30 R N -0.654 119.813 120.500 -0.054 0.000 2.189 30 R HA 0.103 4.444 4.340 0.003 0.000 0.218 30 R C 2.402 178.660 176.300 -0.070 0.000 1.074 30 R CA 0.544 56.600 56.100 -0.073 0.000 0.991 30 R CB -0.293 29.963 30.300 -0.074 0.000 0.883 30 R HN 0.375 nan 8.270 nan 0.000 0.457 31 L N 0.814 122.030 121.223 -0.012 0.000 2.056 31 L HA -0.112 4.229 4.340 0.003 0.000 0.207 31 L C 1.741 178.616 176.870 0.009 0.000 1.078 31 L CA 1.713 56.594 54.840 0.069 0.000 0.749 31 L CB -0.161 41.950 42.059 0.086 0.000 0.901 31 L HN 0.105 nan 8.230 nan 0.000 0.433 32 L N -1.756 119.447 121.223 -0.033 0.000 2.313 32 L HA -0.079 4.263 4.340 0.003 0.000 0.214 32 L C 2.172 178.988 176.870 -0.089 0.000 1.119 32 L CA 0.214 55.027 54.840 -0.045 0.000 0.809 32 L CB -0.384 41.661 42.059 -0.023 0.000 0.933 32 L HN 0.120 nan 8.230 nan 0.000 0.449 33 V N -1.125 118.721 119.914 -0.113 0.000 2.446 33 V HA -0.109 4.012 4.120 0.003 0.000 0.244 33 V C 2.127 178.093 176.094 -0.214 0.000 1.039 33 V CA 1.020 63.242 62.300 -0.131 0.000 1.045 33 V CB 0.374 32.131 31.823 -0.109 0.000 0.681 33 V HN 0.199 nan 8.190 nan 0.000 0.459 34 V N -1.759 117.950 119.914 -0.341 0.000 3.235 34 V HA 0.044 4.166 4.120 0.003 0.000 0.259 34 V C 0.527 176.109 176.094 -0.855 0.000 1.133 34 V CA 0.818 62.760 62.300 -0.596 0.000 1.128 34 V CB -0.595 30.727 31.823 -0.835 0.000 0.757 34 V HN 0.599 nan 8.190 nan 0.000 0.469 35 Y N 0.359 120.420 120.300 -0.400 0.000 2.511 35 Y HA 0.382 4.934 4.550 0.002 0.000 0.356 35 Y C -1.648 173.693 175.900 -0.930 0.000 1.002 35 Y CA -2.974 54.561 58.100 -0.942 0.000 1.127 35 Y CB 0.439 38.284 38.460 -1.024 0.000 1.137 35 Y HN 0.076 nan 8.280 nan 0.000 0.652 36 P HA -0.231 nan 4.420 nan 0.000 0.217 36 P C 1.337 178.607 177.300 -0.050 0.000 1.148 36 P CA 1.908 64.919 63.100 -0.149 0.000 0.828 36 P CB -0.056 31.631 31.700 -0.021 0.000 0.783 37 W N 1.564 122.953 121.300 0.148 0.000 2.389 37 W HA -0.141 4.520 4.660 0.003 0.000 0.267 37 W C 1.433 178.084 176.519 0.219 0.000 1.219 37 W CA 1.785 59.212 57.345 0.137 0.000 1.189 37 W CB -2.602 26.931 29.460 0.123 0.000 1.129 37 W HN -0.007 nan 8.180 nan 0.000 0.581 38 T N -2.152 112.396 114.554 -0.010 0.000 3.067 38 T HA -0.069 4.283 4.350 0.003 0.000 0.261 38 T C 1.544 176.507 174.700 0.438 0.000 1.110 38 T CA 1.147 63.441 62.100 0.323 0.000 1.113 38 T CB -0.487 68.469 68.868 0.146 0.000 0.917 38 T HN 0.432 nan 8.240 nan 0.000 0.499 39 Q N 0.877 120.818 119.800 0.236 0.000 2.181 39 Q HA -0.081 4.260 4.340 0.003 0.000 0.205 39 Q C 2.446 178.521 176.000 0.125 0.000 0.980 39 Q CA 1.146 57.080 55.803 0.218 0.000 0.862 39 Q CB -0.325 28.476 28.738 0.105 0.000 0.905 39 Q HN 0.518 nan 8.270 nan 0.000 0.429 40 R N 0.253 120.760 120.500 0.012 0.000 2.154 40 R HA -0.185 4.156 4.340 0.003 0.000 0.248 40 R C 0.794 176.833 176.300 -0.435 0.000 1.155 40 R CA 1.371 57.318 56.100 -0.254 0.000 0.979 40 R CB -0.067 29.974 30.300 -0.433 0.000 0.869 40 R HN 0.220 nan 8.270 nan 0.000 0.452 41 F N -1.652 118.151 119.950 -0.244 0.000 2.660 41 F HA 0.202 4.730 4.527 0.003 0.000 0.302 41 F C 0.148 175.346 175.800 -1.004 0.000 1.103 41 F CA 0.004 57.654 58.000 -0.583 0.000 1.340 41 F CB 0.483 39.056 39.000 -0.713 0.000 1.048 41 F HN -0.089 nan 8.300 nan 0.000 0.551 42 F N -1.124 118.714 119.950 -0.188 0.000 2.811 42 F HA 0.207 4.736 4.527 0.002 0.000 0.342 42 F C 1.056 176.602 175.800 -0.423 0.000 1.203 42 F CA -0.514 57.131 58.000 -0.591 0.000 1.173 42 F CB 0.022 38.573 39.000 -0.749 0.000 1.094 42 F HN -0.171 nan 8.300 nan 0.000 0.510 43 D N 0.376 120.706 120.400 -0.116 0.000 2.354 43 D HA -0.146 4.495 4.640 0.003 0.000 0.216 43 D C 2.239 178.546 176.300 0.013 0.000 0.970 43 D CA 1.551 55.529 54.000 -0.037 0.000 0.905 43 D CB 0.126 40.894 40.800 -0.053 0.000 0.903 43 D HN 0.338 nan 8.370 nan 0.000 0.508 44 S N -0.969 114.733 115.700 0.003 0.000 2.562 44 S HA 0.025 4.497 4.470 0.003 0.000 0.221 44 S C 1.669 176.476 174.600 0.344 0.000 0.975 44 S CA -0.192 58.086 58.200 0.130 0.000 0.918 44 S CB -0.606 62.669 63.200 0.124 0.000 0.772 44 S HN 0.277 nan 8.310 nan 0.000 0.531 45 F N 1.990 121.989 119.950 0.083 0.000 2.811 45 F HA 0.283 4.812 4.527 0.003 0.000 0.301 45 F C 2.044 177.869 175.800 0.042 0.000 1.151 45 F CA -0.137 57.901 58.000 0.063 0.000 1.412 45 F CB -0.046 38.994 39.000 0.067 0.000 1.113 45 F HN 0.577 nan 8.300 nan 0.000 0.579 46 G N 0.721 109.652 108.800 0.218 0.000 2.603 46 G HA2 -0.269 3.692 3.960 0.003 0.000 0.245 46 G HA3 -0.269 3.692 3.960 0.003 0.000 0.245 46 G C -0.733 174.228 174.900 0.103 0.000 1.195 46 G CA -0.296 44.879 45.100 0.126 0.000 0.953 46 G HN 0.190 nan 8.290 nan 0.000 0.566 47 D N 1.626 122.073 120.400 0.079 0.000 2.317 47 D HA 0.479 5.120 4.640 0.003 0.000 0.252 47 D C 0.633 176.972 176.300 0.066 0.000 1.174 47 D CA 0.089 54.124 54.000 0.059 0.000 0.866 47 D CB 0.429 41.251 40.800 0.038 0.000 1.127 47 D HN 0.391 nan 8.370 nan 0.000 0.467 48 L N 3.144 124.403 121.223 0.061 0.000 3.193 48 L HA 0.113 4.455 4.340 0.003 0.000 0.305 48 L C 1.506 178.395 176.870 0.032 0.000 1.299 48 L CA -0.352 54.521 54.840 0.055 0.000 0.904 48 L CB 0.629 42.735 42.059 0.078 0.000 1.331 48 L HN 0.180 nan 8.230 nan 0.000 0.588 49 S N 0.793 116.507 115.700 0.024 0.000 2.326 49 S HA -0.017 4.455 4.470 0.003 0.000 0.211 49 S C 0.637 175.240 174.600 0.005 0.000 1.031 49 S CA 1.121 59.329 58.200 0.015 0.000 0.985 49 S CB -0.204 63.003 63.200 0.013 0.000 0.961 49 S HN 0.695 nan 8.310 nan 0.000 0.436 50 N N 1.280 119.981 118.700 0.001 0.000 2.443 50 N HA 0.387 5.128 4.740 0.003 0.000 0.293 50 N C -2.288 173.214 175.510 -0.014 0.000 1.159 50 N CA -1.984 51.061 53.050 -0.009 0.000 0.904 50 N CB 0.365 38.847 38.487 -0.008 0.000 1.214 50 N HN -0.077 nan 8.380 nan 0.000 0.513 51 P HA -0.227 nan 4.420 nan 0.000 0.216 51 P C 1.271 178.555 177.300 -0.027 0.000 1.157 51 P CA 2.076 65.157 63.100 -0.032 0.000 0.880 51 P CB -0.313 31.363 31.700 -0.040 0.000 0.791 52 G N 0.146 108.932 108.800 -0.024 0.000 2.418 52 G HA2 -0.185 3.776 3.960 0.003 0.000 0.217 52 G HA3 -0.185 3.776 3.960 0.003 0.000 0.217 52 G C 1.860 176.750 174.900 -0.017 0.000 1.158 52 G CA 1.124 46.211 45.100 -0.022 0.000 0.771 52 G HN 0.418 nan 8.290 nan 0.000 0.545 53 A N 0.026 122.840 122.820 -0.010 0.000 1.969 53 A HA 0.146 4.468 4.320 0.003 0.000 0.218 53 A C 2.580 180.164 177.584 0.000 0.000 1.169 53 A CA 1.626 53.660 52.037 -0.004 0.000 0.635 53 A CB -0.447 18.555 19.000 0.003 0.000 0.810 53 A HN 0.238 nan 8.150 nan 0.000 0.445 54 V N 0.176 120.090 119.914 -0.001 0.000 2.261 54 V HA -0.284 3.837 4.120 0.003 0.000 0.246 54 V C 2.701 178.789 176.094 -0.010 0.000 1.047 54 V CA 2.080 64.382 62.300 0.003 0.000 1.015 54 V CB -0.654 31.166 31.823 -0.004 0.000 0.642 54 V HN 0.520 nan 8.190 nan 0.000 0.446 55 M N 0.596 120.183 119.600 -0.021 0.000 2.117 55 M HA -0.043 4.439 4.480 0.003 0.000 0.262 55 M C 2.286 178.569 176.300 -0.028 0.000 1.065 55 M CA 2.040 57.324 55.300 -0.028 0.000 1.114 55 M CB -1.919 30.661 32.600 -0.033 0.000 1.361 55 M HN 0.429 nan 8.290 nan 0.000 0.408 56 G N 0.541 109.326 108.800 -0.025 0.000 2.598 56 G HA2 -0.146 3.815 3.960 0.003 0.000 0.215 56 G HA3 -0.146 3.815 3.960 0.003 0.000 0.215 56 G C 0.801 175.683 174.900 -0.030 0.000 1.131 56 G CA -0.068 45.017 45.100 -0.026 0.000 0.785 56 G HN 0.412 nan 8.290 nan 0.000 0.539 57 N N 1.181 119.864 118.700 -0.028 0.000 2.434 57 N HA 0.070 4.812 4.740 0.003 0.000 0.268 57 N C -1.467 173.996 175.510 -0.079 0.000 1.256 57 N CA -1.331 51.696 53.050 -0.038 0.000 0.914 57 N CB 1.651 40.130 38.487 -0.013 0.000 1.088 57 N HN -0.046 nan 8.380 nan 0.000 0.478 58 P HA -0.100 nan 4.420 nan 0.000 0.218 58 P C 0.894 178.082 177.300 -0.186 0.000 1.148 58 P CA 1.134 64.170 63.100 -0.106 0.000 0.822 58 P CB 0.411 32.062 31.700 -0.081 0.000 0.784 59 K N -0.843 119.376 120.400 -0.302 0.000 2.432 59 K HA 0.073 4.394 4.320 0.003 0.000 0.196 59 K C 1.687 177.795 176.600 -0.819 0.000 1.038 59 K CA 0.553 56.447 56.287 -0.656 0.000 0.986 59 K CB -0.579 31.367 32.500 -0.924 0.000 0.782 59 K HN 0.127 nan 8.250 nan 0.000 0.485 60 V N 0.888 120.576 119.914 -0.377 0.000 2.878 60 V HA -0.076 4.046 4.120 0.003 0.000 0.250 60 V C 2.001 178.053 176.094 -0.071 0.000 1.075 60 V CA 1.126 63.339 62.300 -0.146 0.000 1.096 60 V CB -0.098 31.708 31.823 -0.029 0.000 0.724 60 V HN 0.225 nan 8.190 nan 0.000 0.467 61 K N 0.808 121.154 120.400 -0.090 0.000 2.021 61 K HA 0.028 4.350 4.320 0.003 0.000 0.205 61 K C 2.371 178.949 176.600 -0.036 0.000 1.047 61 K CA 1.318 57.573 56.287 -0.053 0.000 0.943 61 K CB -0.404 32.064 32.500 -0.055 0.000 0.725 61 K HN 0.386 nan 8.250 nan 0.000 0.439 62 A N 1.373 124.159 122.820 -0.057 0.000 1.908 62 A HA -0.247 4.075 4.320 0.003 0.000 0.218 62 A C 2.011 179.619 177.584 0.040 0.000 1.181 62 A CA 2.003 54.026 52.037 -0.024 0.000 0.627 62 A CB -0.794 18.176 19.000 -0.051 0.000 0.818 62 A HN 0.394 nan 8.150 nan 0.000 0.445 63 H N -0.646 118.392 119.070 -0.053 0.000 2.395 63 H HA 0.073 4.631 4.556 0.003 0.000 0.299 63 H C 2.166 177.544 175.328 0.083 0.000 1.070 63 H CA 1.519 57.606 56.048 0.065 0.000 1.356 63 H CB -0.575 29.281 29.762 0.156 0.000 1.401 63 H HN 0.333 nan 8.280 nan 0.000 0.524 64 G N 0.813 109.630 108.800 0.028 0.000 2.469 64 G HA2 -0.328 3.633 3.960 0.003 0.000 0.220 64 G HA3 -0.328 3.633 3.960 0.003 0.000 0.220 64 G C 1.743 176.632 174.900 -0.017 0.000 1.136 64 G CA 0.859 45.948 45.100 -0.018 0.000 0.759 64 G HN 0.367 nan 8.290 nan 0.000 0.562 65 K N 0.244 120.646 120.400 0.003 0.000 2.062 65 K HA -0.036 4.286 4.320 0.003 0.000 0.205 65 K C 2.556 179.211 176.600 0.091 0.000 1.051 65 K CA 1.164 57.478 56.287 0.045 0.000 0.941 65 K CB -0.124 32.394 32.500 0.029 0.000 0.719 65 K HN 0.138 nan 8.250 nan 0.000 0.440 66 K N 0.403 120.824 120.400 0.035 0.000 1.991 66 K HA -0.134 4.187 4.320 0.003 0.000 0.212 66 K C 2.006 178.677 176.600 0.117 0.000 1.049 66 K CA 1.452 57.780 56.287 0.068 0.000 0.932 66 K CB -0.467 32.036 32.500 0.006 0.000 0.717 66 K HN -0.087 nan 8.250 nan 0.000 0.441 67 V N 1.061 120.971 119.914 -0.007 0.000 2.278 67 V HA -0.282 3.840 4.120 0.003 0.000 0.251 67 V C 2.194 178.442 176.094 0.257 0.000 1.062 67 V CA 1.626 63.988 62.300 0.103 0.000 1.038 67 V CB -0.405 31.423 31.823 0.009 0.000 0.646 67 V HN 0.338 nan 8.190 nan 0.000 0.447 68 L N -0.718 120.630 121.223 0.208 0.000 2.109 68 L HA -0.152 4.189 4.340 0.003 0.000 0.207 68 L C 2.406 179.544 176.870 0.447 0.000 1.086 68 L CA 2.361 57.388 54.840 0.313 0.000 0.760 68 L CB -1.406 40.754 42.059 0.168 0.000 0.910 68 L HN 0.553 nan 8.230 nan 0.000 0.437 69 H N -1.059 118.172 119.070 0.269 0.000 2.321 69 H HA -0.152 4.405 4.556 0.003 0.000 0.300 69 H C 2.550 178.038 175.328 0.266 0.000 1.087 69 H CA 2.051 58.256 56.048 0.262 0.000 1.319 69 H CB 0.216 30.079 29.762 0.168 0.000 1.379 69 H HN 0.213 nan 8.280 nan 0.000 0.501 70 S N -0.970 114.905 115.700 0.292 0.000 2.359 70 S HA -0.191 4.280 4.470 0.003 0.000 0.224 70 S C 2.021 176.768 174.600 0.245 0.000 1.035 70 S CA 1.341 59.687 58.200 0.243 0.000 1.018 70 S CB -0.706 62.696 63.200 0.337 0.000 0.876 70 S HN 0.447 nan 8.310 nan 0.000 0.448 71 F N 2.089 122.151 119.950 0.187 0.000 2.087 71 F HA -0.063 4.465 4.527 0.002 0.000 0.299 71 F C 2.520 178.236 175.800 -0.141 0.000 1.100 71 F CA 1.562 59.629 58.000 0.113 0.000 1.226 71 F CB -1.145 37.969 39.000 0.190 0.000 0.983 71 F HN 0.353 nan 8.300 nan 0.000 0.479 72 G N -0.523 108.311 108.800 0.057 0.000 2.505 72 G HA2 -0.293 3.669 3.960 0.003 0.000 0.220 72 G HA3 -0.293 3.669 3.960 0.003 0.000 0.220 72 G C 1.640 176.344 174.900 -0.326 0.000 1.145 72 G CA 1.140 46.072 45.100 -0.281 0.000 0.761 72 G HN 0.297 nan 8.290 nan 0.000 0.571 73 E N 0.571 120.673 120.200 -0.163 0.000 2.038 73 E HA -0.116 4.236 4.350 0.003 0.000 0.195 73 E C 2.843 179.394 176.600 -0.082 0.000 1.000 73 E CA 1.207 57.559 56.400 -0.078 0.000 0.803 73 E CB -1.043 28.536 29.700 -0.201 0.000 0.750 73 E HN 0.363 nan 8.360 nan 0.000 0.448 74 G N 1.214 109.904 108.800 -0.183 0.000 2.476 74 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 74 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 74 G C 1.858 176.641 174.900 -0.195 0.000 1.164 74 G CA 1.081 46.122 45.100 -0.098 0.000 0.768 74 G HN 0.201 nan 8.290 nan 0.000 0.560 75 V N 0.299 119.964 119.914 -0.415 0.000 2.490 75 V HA -0.151 3.971 4.120 0.003 0.000 0.250 75 V C 2.060 177.881 176.094 -0.455 0.000 1.061 75 V CA 1.875 63.846 62.300 -0.549 0.000 1.064 75 V CB -0.587 30.650 31.823 -0.977 0.000 0.670 75 V HN 0.588 nan 8.190 nan 0.000 0.461 76 H N -1.798 117.101 119.070 -0.285 0.000 2.524 76 H HA 0.187 4.745 4.556 0.003 0.000 0.280 76 H C 0.489 175.485 175.328 -0.554 0.000 1.018 76 H CA 0.152 55.998 56.048 -0.336 0.000 1.165 76 H CB 0.130 29.714 29.762 -0.297 0.000 1.411 76 H HN 0.443 nan 8.280 nan 0.000 0.569 77 H N 0.221 119.232 119.070 -0.098 0.000 2.924 77 H HA 0.079 4.636 4.556 0.002 0.000 0.229 77 H C 0.921 176.181 175.328 -0.113 0.000 1.345 77 H CA 0.004 55.988 56.048 -0.106 0.000 1.044 77 H CB 0.414 30.088 29.762 -0.147 0.000 2.221 77 H HN 0.298 nan 8.280 nan 0.000 0.574 78 L N 0.218 121.404 121.223 -0.061 0.000 2.263 78 L HA -0.225 4.116 4.340 0.003 0.000 0.216 78 L C 1.656 178.498 176.870 -0.046 0.000 1.111 78 L CA 1.697 56.493 54.840 -0.072 0.000 0.773 78 L CB -0.160 41.837 42.059 -0.103 0.000 0.906 78 L HN 0.334 nan 8.230 nan 0.000 0.439 79 D N -1.011 119.371 120.400 -0.030 0.000 2.106 79 D HA -0.194 4.447 4.640 0.003 0.000 0.203 79 D C 1.453 177.743 176.300 -0.018 0.000 0.977 79 D CA 0.711 54.697 54.000 -0.024 0.000 0.844 79 D CB -0.486 40.302 40.800 -0.020 0.000 1.002 79 D HN 0.196 nan 8.370 nan 0.000 0.461 80 N N 0.251 118.952 118.700 0.002 0.000 2.802 80 N HA 0.026 4.768 4.740 0.003 0.000 0.288 80 N C 0.654 176.135 175.510 -0.048 0.000 1.268 80 N CA -0.306 52.728 53.050 -0.026 0.000 1.035 80 N CB 0.091 38.561 38.487 -0.028 0.000 1.353 80 N HN -0.022 nan 8.380 nan 0.000 0.522 81 L N 2.300 123.509 121.223 -0.025 0.000 1.944 81 L HA -0.256 4.086 4.340 0.003 0.000 0.218 81 L C 2.816 179.720 176.870 0.057 0.000 1.075 81 L CA 2.493 57.343 54.840 0.018 0.000 0.767 81 L CB -1.084 40.980 42.059 0.008 0.000 0.890 81 L HN 0.367 nan 8.230 nan 0.000 0.434 82 K N -0.570 119.827 120.400 -0.005 0.000 2.030 82 K HA -0.257 4.065 4.320 0.003 0.000 0.222 82 K C 2.105 178.699 176.600 -0.010 0.000 1.056 82 K CA 2.315 58.578 56.287 -0.041 0.000 0.957 82 K CB -2.346 30.043 32.500 -0.185 0.000 0.727 82 K HN 0.658 nan 8.250 nan 0.000 0.452 83 G N -0.059 108.706 108.800 -0.058 0.000 2.422 83 G HA2 -0.168 3.794 3.960 0.003 0.000 0.218 83 G HA3 -0.168 3.794 3.960 0.003 0.000 0.218 83 G C 1.951 176.765 174.900 -0.144 0.000 1.146 83 G CA 1.633 46.690 45.100 -0.072 0.000 0.769 83 G HN 0.543 nan 8.290 nan 0.000 0.547 84 T N 0.436 114.837 114.554 -0.254 0.000 2.946 84 T HA -0.053 4.299 4.350 0.003 0.000 0.271 84 T C 1.516 175.813 174.700 -0.672 0.000 1.104 84 T CA 0.875 62.661 62.100 -0.524 0.000 1.114 84 T CB -0.257 68.183 68.868 -0.713 0.000 0.867 84 T HN 0.377 nan 8.240 nan 0.000 0.513 85 F N -0.259 119.615 119.950 -0.126 0.000 2.746 85 F HA 0.486 5.015 4.527 0.003 0.000 0.313 85 F C 2.218 177.979 175.800 -0.066 0.000 1.095 85 F CA -0.322 57.611 58.000 -0.111 0.000 1.224 85 F CB -0.165 38.737 39.000 -0.163 0.000 1.060 85 F HN 0.018 nan 8.300 nan 0.000 0.584 86 A N 0.855 123.730 122.820 0.092 0.000 1.971 86 A HA -0.270 4.052 4.320 0.003 0.000 0.222 86 A C 2.416 180.036 177.584 0.060 0.000 1.182 86 A CA 2.133 54.215 52.037 0.075 0.000 0.649 86 A CB -1.123 17.907 19.000 0.051 0.000 0.818 86 A HN 0.326 nan 8.150 nan 0.000 0.458 87 A N -1.241 121.600 122.820 0.036 0.000 2.024 87 A HA 0.013 4.335 4.320 0.003 0.000 0.220 87 A C 2.075 179.713 177.584 0.089 0.000 1.164 87 A CA 1.643 53.703 52.037 0.037 0.000 0.643 87 A CB -0.330 18.671 19.000 0.003 0.000 0.806 87 A HN 0.516 nan 8.150 nan 0.000 0.451 88 L N -2.560 118.749 121.223 0.143 0.000 2.537 88 L HA 0.046 4.388 4.340 0.003 0.000 0.224 88 L C 2.611 179.614 176.870 0.222 0.000 1.065 88 L CA 0.744 55.719 54.840 0.225 0.000 0.860 88 L CB -0.169 42.054 42.059 0.274 0.000 1.086 88 L HN 0.423 nan 8.230 nan 0.000 0.482 89 S N 1.080 116.853 115.700 0.121 0.000 2.377 89 S HA -0.297 4.175 4.470 0.003 0.000 0.224 89 S C 1.827 176.472 174.600 0.074 0.000 1.042 89 S CA 2.462 60.716 58.200 0.090 0.000 1.086 89 S CB -0.163 63.087 63.200 0.084 0.000 0.995 89 S HN 0.640 nan 8.310 nan 0.000 0.428 90 E N 0.635 120.851 120.200 0.027 0.000 2.070 90 E HA -0.227 4.124 4.350 0.003 0.000 0.197 90 E C 2.125 178.711 176.600 -0.023 0.000 1.004 90 E CA 1.679 58.057 56.400 -0.036 0.000 0.805 90 E CB -0.729 28.959 29.700 -0.020 0.000 0.744 90 E HN 0.487 nan 8.360 nan 0.000 0.451 91 L N 0.933 122.191 121.223 0.058 0.000 2.081 91 L HA -0.184 4.158 4.340 0.003 0.000 0.212 91 L C 1.826 178.643 176.870 -0.088 0.000 1.080 91 L CA 2.128 56.966 54.840 -0.003 0.000 0.754 91 L CB -0.506 41.573 42.059 0.034 0.000 0.893 91 L HN 0.178 nan 8.230 nan 0.000 0.433 92 H N -3.003 116.101 119.070 0.057 0.000 2.431 92 H HA 0.017 4.575 4.556 0.003 0.000 0.295 92 H C 2.268 177.681 175.328 0.141 0.000 1.038 92 H CA 1.296 57.448 56.048 0.173 0.000 1.360 92 H CB -0.570 29.425 29.762 0.388 0.000 1.433 92 H HN 0.461 nan 8.280 nan 0.000 0.536 93 C N 0.442 119.725 119.300 -0.028 0.000 2.475 93 C HA -0.041 4.421 4.460 0.003 0.000 0.279 93 C C 1.879 176.658 174.990 -0.352 0.000 1.322 93 C CA 0.734 59.471 59.018 -0.469 0.000 1.734 93 C CB -0.460 26.433 27.740 -1.411 0.000 2.005 93 C HN 0.517 nan 8.230 nan 0.000 0.495 94 D N 0.345 120.542 120.400 -0.340 0.000 2.297 94 D HA -0.011 4.630 4.640 0.003 0.000 0.233 94 D C 2.099 178.062 176.300 -0.561 0.000 1.056 94 D CA 0.663 54.439 54.000 -0.374 0.000 0.938 94 D CB -0.398 40.289 40.800 -0.188 0.000 1.048 94 D HN 0.249 nan 8.370 nan 0.000 0.442 95 K N 0.862 121.080 120.400 -0.302 0.000 2.009 95 K HA -0.047 4.275 4.320 0.003 0.000 0.210 95 K C 2.403 178.861 176.600 -0.236 0.000 1.049 95 K CA 0.792 56.945 56.287 -0.223 0.000 0.929 95 K CB -0.677 31.750 32.500 -0.122 0.000 0.714 95 K HN 0.185 nan 8.250 nan 0.000 0.440 96 L N -0.914 120.191 121.223 -0.196 0.000 2.162 96 L HA -0.016 4.325 4.340 0.003 0.000 0.205 96 L C 0.164 177.120 176.870 0.143 0.000 1.086 96 L CA 0.396 55.213 54.840 -0.038 0.000 0.778 96 L CB -0.437 41.574 42.059 -0.080 0.000 0.928 96 L HN 0.365 nan 8.230 nan 0.000 0.446 97 H N -0.869 118.288 119.070 0.144 0.000 2.880 97 H HA -0.094 4.463 4.556 0.002 0.000 0.304 97 H C -0.257 175.214 175.328 0.240 0.000 1.259 97 H CA 0.068 56.230 56.048 0.190 0.000 1.153 97 H CB -2.093 27.755 29.762 0.143 0.000 1.395 97 H HN 0.047 nan 8.280 nan 0.000 0.420 98 V N 1.047 121.132 119.914 0.285 0.000 2.686 98 V HA 0.010 4.132 4.120 0.003 0.000 0.295 98 V C 1.316 177.376 176.094 -0.057 0.000 1.055 98 V CA -0.151 62.148 62.300 -0.002 0.000 1.050 98 V CB 1.708 33.476 31.823 -0.092 0.000 0.984 98 V HN 0.337 nan 8.190 nan 0.000 0.482 99 D N 5.388 125.666 120.400 -0.203 0.000 2.389 99 D HA 0.099 4.740 4.640 0.003 0.000 0.247 99 D C -1.659 174.191 176.300 -0.750 0.000 1.128 99 D CA -1.375 52.438 54.000 -0.311 0.000 0.884 99 D CB 2.075 42.768 40.800 -0.178 0.000 1.194 99 D HN 0.218 nan 8.370 nan 0.000 0.441 100 P HA -0.166 nan 4.420 nan 0.000 0.215 100 P C 0.903 177.812 177.300 -0.652 0.000 1.157 100 P CA 1.191 63.739 63.100 -0.918 0.000 0.874 100 P CB 0.198 31.594 31.700 -0.507 0.000 0.790 101 E N -1.093 118.879 120.200 -0.380 0.000 2.333 101 E HA -0.197 4.155 4.350 0.003 0.000 0.200 101 E C 1.573 178.033 176.600 -0.233 0.000 1.010 101 E CA 0.771 57.033 56.400 -0.230 0.000 0.841 101 E CB -0.448 29.156 29.700 -0.161 0.000 0.757 101 E HN 0.218 nan 8.360 nan 0.000 0.508 102 N N -0.764 117.703 118.700 -0.387 0.000 2.416 102 N HA -0.073 4.668 4.740 0.003 0.000 0.177 102 N C 0.970 176.392 175.510 -0.146 0.000 1.036 102 N CA 0.567 53.460 53.050 -0.261 0.000 0.901 102 N CB 0.062 38.383 38.487 -0.278 0.000 0.976 102 N HN 0.183 nan 8.380 nan 0.000 0.444 103 F N 1.645 121.541 119.950 -0.090 0.000 2.163 103 F HA 0.042 4.570 4.527 0.002 0.000 0.297 103 F C 2.393 178.167 175.800 -0.042 0.000 1.094 103 F CA 0.510 58.462 58.000 -0.078 0.000 1.290 103 F CB -0.764 38.156 39.000 -0.134 0.000 1.017 103 F HN -0.145 nan 8.300 nan 0.000 0.483 104 R N 0.469 121.036 120.500 0.112 0.000 2.096 104 R HA -0.148 4.194 4.340 0.003 0.000 0.240 104 R C 2.321 178.643 176.300 0.036 0.000 1.139 104 R CA 1.186 57.324 56.100 0.062 0.000 0.952 104 R CB -1.000 29.309 30.300 0.014 0.000 0.854 104 R HN 0.276 nan 8.270 nan 0.000 0.436 105 L N -0.280 120.926 121.223 -0.027 0.000 1.994 105 L HA -0.198 4.143 4.340 0.003 0.000 0.208 105 L C 2.210 179.073 176.870 -0.012 0.000 1.071 105 L CA 1.053 55.833 54.840 -0.100 0.000 0.745 105 L CB -0.513 41.368 42.059 -0.297 0.000 0.892 105 L HN 0.223 nan 8.230 nan 0.000 0.431 106 L N 0.172 121.416 121.223 0.035 0.000 2.083 106 L HA -0.064 4.278 4.340 0.003 0.000 0.209 106 L C 2.314 179.208 176.870 0.040 0.000 1.083 106 L CA 2.051 56.930 54.840 0.066 0.000 0.752 106 L CB -1.094 41.030 42.059 0.108 0.000 0.899 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.747 108.099 108.800 0.076 0.000 2.442 107 G HA2 -0.318 3.643 3.960 0.003 0.000 0.219 107 G HA3 -0.318 3.643 3.960 0.003 0.000 0.219 107 G C 1.430 176.365 174.900 0.058 0.000 1.141 107 G CA 0.878 46.023 45.100 0.075 0.000 0.763 107 G HN 0.451 nan 8.290 nan 0.000 0.554 108 N N 0.238 118.981 118.700 0.071 0.000 2.142 108 N HA -0.077 4.665 4.740 0.003 0.000 0.186 108 N C 2.278 177.823 175.510 0.058 0.000 1.023 108 N CA 0.922 54.017 53.050 0.076 0.000 0.852 108 N CB -0.473 38.067 38.487 0.087 0.000 0.998 108 N HN 0.171 nan 8.380 nan 0.000 0.424 109 V N 1.061 121.017 119.914 0.069 0.000 2.720 109 V HA -0.122 4.000 4.120 0.003 0.000 0.256 109 V C 2.112 178.191 176.094 -0.025 0.000 1.082 109 V CA 0.825 63.156 62.300 0.050 0.000 1.101 109 V CB -0.440 31.441 31.823 0.097 0.000 0.693 109 V HN 0.218 nan 8.190 nan 0.000 0.479 110 L N 0.526 121.719 121.223 -0.050 0.000 2.179 110 L HA -0.008 4.334 4.340 0.003 0.000 0.208 110 L C 2.260 179.047 176.870 -0.139 0.000 1.096 110 L CA 1.667 56.434 54.840 -0.121 0.000 0.779 110 L CB -0.173 41.754 42.059 -0.222 0.000 0.922 110 L HN 0.235 nan 8.230 nan 0.000 0.443 111 V N -3.061 116.801 119.914 -0.085 0.000 2.667 111 V HA -0.105 4.017 4.120 0.003 0.000 0.252 111 V C 2.299 178.247 176.094 -0.242 0.000 1.065 111 V CA 1.264 63.488 62.300 -0.127 0.000 1.083 111 V CB -0.998 30.870 31.823 0.074 0.000 0.692 111 V HN 0.253 nan 8.190 nan 0.000 0.468 112 V N 0.053 119.887 119.914 -0.133 0.000 2.548 112 V HA -0.117 4.005 4.120 0.003 0.000 0.249 112 V C 2.479 178.459 176.094 -0.190 0.000 1.055 112 V CA 1.559 63.780 62.300 -0.132 0.000 1.065 112 V CB -0.012 31.773 31.823 -0.063 0.000 0.681 112 V HN 0.451 nan 8.190 nan 0.000 0.462 113 V N -0.275 119.532 119.914 -0.180 0.000 2.548 113 V HA -0.143 3.979 4.120 0.003 0.000 0.249 113 V C 2.197 178.205 176.094 -0.144 0.000 1.055 113 V CA 1.436 63.635 62.300 -0.167 0.000 1.065 113 V CB -0.378 31.392 31.823 -0.088 0.000 0.681 113 V HN 0.433 nan 8.190 nan 0.000 0.462 114 L N 0.227 121.298 121.223 -0.255 0.000 2.109 114 L HA -0.063 4.279 4.340 0.003 0.000 0.207 114 L C 2.719 179.366 176.870 -0.371 0.000 1.086 114 L CA 1.396 56.078 54.840 -0.264 0.000 0.760 114 L CB -0.733 40.875 42.059 -0.752 0.000 0.910 114 L HN 0.335 nan 8.230 nan 0.000 0.437 115 A N -0.163 122.258 122.820 -0.664 0.000 1.972 115 A HA -0.223 4.098 4.320 0.003 0.000 0.219 115 A C 2.438 179.944 177.584 -0.131 0.000 1.169 115 A CA 1.534 53.352 52.037 -0.365 0.000 0.635 115 A CB -0.500 18.370 19.000 -0.217 0.000 0.810 115 A HN 0.322 nan 8.150 nan 0.000 0.446 116 R N -1.897 118.487 120.500 -0.194 0.000 2.161 116 R HA -0.044 4.298 4.340 0.003 0.000 0.213 116 R C 1.562 177.699 176.300 -0.272 0.000 1.055 116 R CA 0.822 56.785 56.100 -0.229 0.000 0.996 116 R CB -0.137 29.972 30.300 -0.318 0.000 0.901 116 R HN 0.615 nan 8.270 nan 0.000 0.456 117 H N -1.632 117.319 119.070 -0.197 0.000 2.562 117 H HA 0.043 4.601 4.556 0.003 0.000 0.267 117 H C 0.532 175.490 175.328 -0.618 0.000 0.959 117 H CA 0.807 56.609 56.048 -0.411 0.000 1.204 117 H CB 0.477 29.905 29.762 -0.555 0.000 1.430 117 H HN 0.163 nan 8.280 nan 0.000 0.545 118 F N -0.713 119.252 119.950 0.026 0.000 2.706 118 F HA 0.272 4.801 4.527 0.003 0.000 0.313 118 F C 1.936 177.785 175.800 0.081 0.000 1.096 118 F CA 0.352 58.392 58.000 0.066 0.000 1.219 118 F CB 0.493 39.566 39.000 0.122 0.000 1.051 118 F HN 0.166 nan 8.300 nan 0.000 0.568 119 G N 1.561 110.463 108.800 0.169 0.000 2.665 119 G HA2 -0.435 3.526 3.960 0.003 0.000 0.326 119 G HA3 -0.435 3.526 3.960 0.003 0.000 0.326 119 G C 1.209 176.217 174.900 0.180 0.000 1.231 119 G CA 0.929 46.105 45.100 0.127 0.000 0.992 119 G HN 0.351 nan 8.290 nan 0.000 0.549 120 K N 1.153 121.636 120.400 0.138 0.000 2.444 120 K HA 0.166 4.487 4.320 0.003 0.000 0.193 120 K C 1.216 177.894 176.600 0.131 0.000 1.024 120 K CA 0.593 56.952 56.287 0.120 0.000 1.077 120 K CB 0.216 32.763 32.500 0.078 0.000 0.833 120 K HN 0.395 nan 8.250 nan 0.000 0.517 121 D N -0.043 120.468 120.400 0.186 0.000 2.346 121 D HA -0.057 4.584 4.640 0.003 0.000 0.206 121 D C 0.026 176.433 176.300 0.180 0.000 1.001 121 D CA 0.441 54.544 54.000 0.173 0.000 0.871 121 D CB 0.198 41.131 40.800 0.221 0.000 0.943 121 D HN 0.077 nan 8.370 nan 0.000 0.518 122 F N 3.175 123.185 119.950 0.100 0.000 2.733 122 F HA 0.071 4.599 4.527 0.002 0.000 0.344 122 F C 0.916 176.751 175.800 0.058 0.000 1.179 122 F CA -0.633 57.403 58.000 0.061 0.000 1.316 122 F CB -0.690 38.353 39.000 0.073 0.000 1.577 122 F HN -0.266 nan 8.300 nan 0.000 0.591 123 T N 0.340 114.853 114.554 -0.069 0.000 2.788 123 T HA -0.002 4.350 4.350 0.003 0.000 0.333 123 T C -1.330 173.310 174.700 -0.099 0.000 1.090 123 T CA -0.995 61.076 62.100 -0.049 0.000 1.094 123 T CB 0.463 69.303 68.868 -0.047 0.000 0.999 123 T HN 0.219 nan 8.240 nan 0.000 0.549 124 P HA -0.044 nan 4.420 nan 0.000 0.220 124 P C 1.036 178.300 177.300 -0.060 0.000 1.148 124 P CA 1.049 64.134 63.100 -0.026 0.000 0.803 124 P CB 0.075 31.779 31.700 0.007 0.000 0.782 125 E N -0.257 119.901 120.200 -0.069 0.000 2.072 125 E HA -0.104 4.248 4.350 0.003 0.000 0.190 125 E C 1.969 178.502 176.600 -0.112 0.000 0.982 125 E CA 0.582 56.941 56.400 -0.069 0.000 0.803 125 E CB -1.237 28.431 29.700 -0.053 0.000 0.755 125 E HN 0.122 nan 8.360 nan 0.000 0.453 126 L N 0.872 121.981 121.223 -0.189 0.000 2.056 126 L HA -0.141 4.201 4.340 0.003 0.000 0.207 126 L C 2.307 178.980 176.870 -0.328 0.000 1.078 126 L CA 1.813 56.495 54.840 -0.265 0.000 0.749 126 L CB -0.491 41.344 42.059 -0.373 0.000 0.901 126 L HN 0.142 nan 8.230 nan 0.000 0.433 127 Q N -0.807 118.693 119.800 -0.499 0.000 2.124 127 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 127 Q C 2.115 178.136 176.000 0.035 0.000 0.977 127 Q CA 1.704 57.359 55.803 -0.247 0.000 0.850 127 Q CB -0.169 28.583 28.738 0.023 0.000 0.901 127 Q HN 0.628 nan 8.270 nan 0.000 0.429 128 A N 0.362 123.174 122.820 -0.014 0.000 1.892 128 A HA -0.249 4.073 4.320 0.003 0.000 0.218 128 A C 2.290 179.882 177.584 0.013 0.000 1.188 128 A CA 2.077 54.122 52.037 0.013 0.000 0.631 128 A CB -0.953 18.041 19.000 -0.011 0.000 0.822 128 A HN 0.466 nan 8.150 nan 0.000 0.447 129 S N -1.571 114.109 115.700 -0.034 0.000 2.365 129 S HA -0.197 4.274 4.470 0.003 0.000 0.225 129 S C 1.812 176.355 174.600 -0.095 0.000 1.039 129 S CA 1.785 59.929 58.200 -0.094 0.000 1.033 129 S CB -0.583 62.512 63.200 -0.174 0.000 0.887 129 S HN 0.653 nan 8.310 nan 0.000 0.447 130 Y N 1.932 122.253 120.300 0.034 0.000 2.421 130 Y HA -0.060 4.491 4.550 0.002 0.000 0.292 130 Y C 2.689 178.667 175.900 0.131 0.000 1.136 130 Y CA 0.787 58.965 58.100 0.129 0.000 1.255 130 Y CB -0.154 38.468 38.460 0.271 0.000 0.991 130 Y HN 0.216 nan 8.280 nan 0.000 0.552 131 Q N 0.409 120.344 119.800 0.225 0.000 2.083 131 Q HA -0.145 4.196 4.340 0.003 0.000 0.198 131 Q C 1.995 178.054 176.000 0.098 0.000 0.969 131 Q CA 1.211 57.111 55.803 0.162 0.000 0.838 131 Q CB -0.257 28.555 28.738 0.124 0.000 0.900 131 Q HN 0.497 nan 8.270 nan 0.000 0.436 132 K N 0.140 120.569 120.400 0.049 0.000 2.026 132 K HA -0.078 4.244 4.320 0.003 0.000 0.208 132 K C 2.171 178.770 176.600 -0.001 0.000 1.048 132 K CA 1.330 57.623 56.287 0.009 0.000 0.929 132 K CB -0.150 32.335 32.500 -0.025 0.000 0.713 132 K HN -0.015 nan 8.250 nan 0.000 0.439 133 V N 1.052 120.957 119.914 -0.014 0.000 2.626 133 V HA -0.164 3.958 4.120 0.003 0.000 0.252 133 V C 2.178 178.299 176.094 0.045 0.000 1.067 133 V CA 1.178 63.457 62.300 -0.034 0.000 1.081 133 V CB -0.041 31.710 31.823 -0.120 0.000 0.686 133 V HN 0.114 nan 8.190 nan 0.000 0.468 134 V N -0.143 119.868 119.914 0.162 0.000 2.453 134 V HA -0.156 3.966 4.120 0.003 0.000 0.247 134 V C 2.557 178.724 176.094 0.122 0.000 1.048 134 V CA 1.844 64.290 62.300 0.243 0.000 1.049 134 V CB -0.345 31.652 31.823 0.289 0.000 0.672 134 V HN 0.551 nan 8.190 nan 0.000 0.457 135 A N 0.126 122.989 122.820 0.072 0.000 1.841 135 A HA -0.036 4.285 4.320 0.003 0.000 0.214 135 A C 2.413 179.986 177.584 -0.017 0.000 1.195 135 A CA 1.725 53.782 52.037 0.035 0.000 0.611 135 A CB -1.394 17.628 19.000 0.036 0.000 0.835 135 A HN 0.516 nan 8.150 nan 0.000 0.443 136 G N -0.635 108.143 108.800 -0.035 0.000 2.475 136 G HA2 -0.143 3.819 3.960 0.003 0.000 0.220 136 G HA3 -0.143 3.819 3.960 0.003 0.000 0.220 136 G C 1.476 176.294 174.900 -0.137 0.000 1.125 136 G CA 1.260 46.320 45.100 -0.066 0.000 0.755 136 G HN 0.315 nan 8.290 nan 0.000 0.565 137 V N 1.129 120.923 119.914 -0.199 0.000 2.358 137 V HA -0.072 4.050 4.120 0.003 0.000 0.246 137 V C 3.205 179.031 176.094 -0.447 0.000 1.047 137 V CA 1.939 63.980 62.300 -0.432 0.000 1.035 137 V CB -0.480 30.972 31.823 -0.619 0.000 0.658 137 V HN 0.464 nan 8.190 nan 0.000 0.452 138 A N -0.682 122.015 122.820 -0.206 0.000 2.168 138 A HA -0.123 4.199 4.320 0.003 0.000 0.215 138 A C 2.067 179.609 177.584 -0.070 0.000 1.152 138 A CA 1.506 53.477 52.037 -0.109 0.000 0.716 138 A CB -0.403 18.637 19.000 0.066 0.000 0.794 138 A HN 0.560 nan 8.150 nan 0.000 0.465 139 N N -0.370 118.278 118.700 -0.086 0.000 2.499 139 N HA 0.096 4.838 4.740 0.003 0.000 0.182 139 N C 1.593 177.106 175.510 0.005 0.000 1.034 139 N CA 1.009 54.056 53.050 -0.006 0.000 0.882 139 N CB 0.122 38.617 38.487 0.013 0.000 1.125 139 N HN 0.283 nan 8.380 nan 0.000 0.436 140 A N 0.719 123.503 122.820 -0.061 0.000 2.238 140 A HA 0.144 4.465 4.320 0.003 0.000 0.208 140 A C 1.810 179.375 177.584 -0.032 0.000 1.177 140 A CA 0.098 52.118 52.037 -0.028 0.000 0.804 140 A CB -0.282 18.672 19.000 -0.077 0.000 0.823 140 A HN 0.329 nan 8.150 nan 0.000 0.482 141 L N -1.723 119.374 121.223 -0.210 0.000 2.592 141 L HA 0.303 4.645 4.340 0.003 0.000 0.227 141 L C 1.447 178.196 176.870 -0.202 0.000 1.127 141 L CA 0.735 55.344 54.840 -0.385 0.000 0.884 141 L CB 0.221 41.748 42.059 -0.887 0.000 1.065 141 L HN 0.341 nan 8.230 nan 0.000 0.457 142 A N -2.556 120.306 122.820 0.070 0.000 2.624 142 A HA 0.047 4.369 4.320 0.003 0.000 0.287 142 A C 1.056 178.848 177.584 0.346 0.000 1.087 142 A CA -0.314 51.958 52.037 0.392 0.000 0.964 142 A CB -0.414 18.679 19.000 0.156 0.000 1.231 142 A HN 0.438 nan 8.150 nan 0.000 0.551 143 H N 0.886 120.005 119.070 0.080 0.000 2.521 143 H HA 0.126 4.683 4.556 0.002 0.000 0.286 143 H C 0.795 175.982 175.328 -0.235 0.000 1.034 143 H CA 1.494 57.523 56.048 -0.032 0.000 1.278 143 H CB 0.123 29.900 29.762 0.025 0.000 1.386 143 H HN 0.318 nan 8.280 nan 0.000 0.567 144 K N -0.145 120.170 120.400 -0.142 0.000 2.965 144 K HA 0.086 4.407 4.320 0.003 0.000 0.216 144 K C -0.425 175.938 176.600 -0.395 0.000 1.164 144 K CA -0.172 55.928 56.287 -0.312 0.000 1.153 144 K CB 0.408 32.798 32.500 -0.183 0.000 1.045 144 K HN 0.359 nan 8.250 nan 0.000 0.460 145 Y N -0.827 119.256 120.300 -0.361 0.000 2.673 145 Y HA -0.022 4.530 4.550 0.003 0.000 0.278 145 Y C 1.208 177.064 175.900 -0.074 0.000 1.127 145 Y CA -0.482 57.539 58.100 -0.130 0.000 1.261 145 Y CB 0.027 38.468 38.460 -0.032 0.000 1.412 145 Y HN 0.250 nan 8.280 nan 0.000 0.496 146 H N 0.000 119.166 119.070 0.160 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.781 29.762 0.031 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496