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 1sdk_1_D 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 0.000 176.001 176.094 -0.155 0.000 1.182 1 V CA 0.000 62.131 62.300 -0.282 0.000 1.235 1 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 2 H N 5.365 124.417 119.070 -0.030 0.000 2.725 2 H HA 0.696 5.251 4.556 -0.001 0.000 0.283 2 H C -0.679 174.629 175.328 -0.033 0.000 1.110 2 H CA -0.580 55.451 56.048 -0.028 0.000 1.289 2 H CB 1.188 30.937 29.762 -0.022 0.000 1.400 2 H HN 0.384 nan 8.280 nan 0.000 0.493 3 L N 2.996 124.251 121.223 0.053 0.000 2.322 3 L HA 0.342 4.681 4.340 -0.001 0.000 0.281 3 L C 0.738 177.610 176.870 0.003 0.000 1.014 3 L CA -0.890 53.953 54.840 0.005 0.000 0.815 3 L CB 2.050 44.088 42.059 -0.035 0.000 1.247 3 L HN 0.655 nan 8.230 nan 0.000 0.421 4 T N -0.627 113.925 114.554 -0.004 0.000 2.788 4 T HA 0.221 4.571 4.350 -0.001 0.000 0.287 4 T C -1.964 172.724 174.700 -0.018 0.000 1.007 4 T CA -1.410 60.684 62.100 -0.009 0.000 1.005 4 T CB 0.993 69.854 68.868 -0.011 0.000 1.012 4 T HN 0.317 nan 8.240 nan 0.000 0.530 5 P HA -0.006 nan 4.420 nan 0.000 0.220 5 P C 1.408 178.694 177.300 -0.023 0.000 1.148 5 P CA 0.926 64.014 63.100 -0.021 0.000 0.803 5 P CB 0.041 31.731 31.700 -0.017 0.000 0.782 6 E N 0.451 120.639 120.200 -0.021 0.000 2.106 6 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 6 E C 1.720 178.301 176.600 -0.031 0.000 0.984 6 E CA 1.173 57.560 56.400 -0.022 0.000 0.806 6 E CB -0.313 29.375 29.700 -0.019 0.000 0.750 6 E HN 0.225 nan 8.360 nan 0.000 0.458 7 E N 0.190 120.367 120.200 -0.038 0.000 2.072 7 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 7 E C 2.079 178.634 176.600 -0.075 0.000 0.985 7 E CA 0.969 57.335 56.400 -0.057 0.000 0.801 7 E CB 0.030 29.695 29.700 -0.057 0.000 0.750 7 E HN 0.035 nan 8.360 nan 0.000 0.452 8 K N 0.586 120.949 120.400 -0.062 0.000 2.044 8 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 8 K C 2.257 178.826 176.600 -0.050 0.000 1.049 8 K CA 1.593 57.840 56.287 -0.066 0.000 0.927 8 K CB -0.188 32.284 32.500 -0.046 0.000 0.713 8 K HN -0.083 nan 8.250 nan 0.000 0.443 9 S N -0.057 115.624 115.700 -0.032 0.000 2.368 9 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 9 S C 1.998 176.596 174.600 -0.003 0.000 1.030 9 S CA 1.180 59.372 58.200 -0.013 0.000 0.999 9 S CB -0.361 62.833 63.200 -0.010 0.000 0.844 9 S HN 0.486 nan 8.310 nan 0.000 0.459 10 A N 0.863 123.673 122.820 -0.016 0.000 1.898 10 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 10 A C 2.327 179.930 177.584 0.031 0.000 1.181 10 A CA 1.342 53.378 52.037 -0.001 0.000 0.620 10 A CB -0.778 18.210 19.000 -0.020 0.000 0.819 10 A HN 0.344 nan 8.150 nan 0.000 0.442 11 V N -0.515 119.370 119.914 -0.047 0.000 2.379 11 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 11 V C 2.731 178.885 176.094 0.101 0.000 1.044 11 V CA 2.385 64.616 62.300 -0.115 0.000 1.036 11 V CB -0.892 30.673 31.823 -0.431 0.000 0.664 11 V HN 0.601 nan 8.190 nan 0.000 0.453 12 T N 0.278 114.868 114.554 0.059 0.000 2.821 12 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 12 T C 2.027 176.835 174.700 0.181 0.000 1.046 12 T CA 1.463 63.640 62.100 0.128 0.000 1.139 12 T CB -0.330 68.572 68.868 0.056 0.000 0.871 12 T HN 0.547 nan 8.240 nan 0.000 0.454 13 A N 0.906 123.797 122.820 0.119 0.000 1.930 13 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 13 A C 2.231 179.877 177.584 0.104 0.000 1.175 13 A CA 1.151 53.243 52.037 0.093 0.000 0.627 13 A CB -0.713 18.315 19.000 0.047 0.000 0.815 13 A HN 0.426 nan 8.150 nan 0.000 0.443 14 L N -1.526 119.775 121.223 0.130 0.000 2.044 14 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 14 L C 2.335 179.310 176.870 0.175 0.000 1.075 14 L CA 1.447 56.301 54.840 0.023 0.000 0.747 14 L CB -0.387 41.689 42.059 0.030 0.000 0.903 14 L HN 0.688 nan 8.230 nan 0.000 0.435 15 W N 0.459 121.862 121.300 0.172 0.000 2.350 15 W HA -0.169 4.490 4.660 -0.001 0.000 0.289 15 W C 1.812 178.430 176.519 0.165 0.000 1.215 15 W CA 1.400 58.872 57.345 0.211 0.000 1.236 15 W CB -0.309 29.291 29.460 0.234 0.000 1.130 15 W HN 0.384 nan 8.180 nan 0.000 0.541 16 G N 0.348 109.291 108.800 0.238 0.000 2.559 16 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 16 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 16 G C 1.438 176.376 174.900 0.064 0.000 1.126 16 G CA 0.453 45.630 45.100 0.129 0.000 0.778 16 G HN 0.233 nan 8.290 nan 0.000 0.543 17 K N -0.336 120.123 120.400 0.098 0.000 2.367 17 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 17 K C 0.355 177.082 176.600 0.212 0.000 1.027 17 K CA -0.333 56.054 56.287 0.167 0.000 1.075 17 K CB 0.953 33.625 32.500 0.286 0.000 0.845 17 K HN 0.090 nan 8.250 nan 0.000 0.529 18 V N 3.089 123.039 119.914 0.060 0.000 2.585 18 V HA -0.061 4.058 4.120 -0.001 0.000 0.296 18 V C 0.302 176.290 176.094 -0.176 0.000 1.035 18 V CA -0.294 61.939 62.300 -0.113 0.000 1.084 18 V CB 0.560 31.982 31.823 -0.667 0.000 0.953 18 V HN 0.299 nan 8.190 nan 0.000 0.483 19 N N 4.535 123.166 118.700 -0.114 0.000 2.439 19 N HA 0.070 4.810 4.740 -0.001 0.000 0.243 19 N C 0.851 176.226 175.510 -0.225 0.000 1.088 19 N CA -0.082 52.898 53.050 -0.116 0.000 0.940 19 N CB 1.655 40.134 38.487 -0.014 0.000 1.180 19 N HN 0.544 nan 8.380 nan 0.000 0.505 20 V N 1.224 121.024 119.914 -0.189 0.000 2.626 20 V HA -0.120 3.999 4.120 -0.001 0.000 0.252 20 V C 1.259 177.277 176.094 -0.127 0.000 1.067 20 V CA 1.491 63.685 62.300 -0.177 0.000 1.081 20 V CB -0.475 31.291 31.823 -0.094 0.000 0.686 20 V HN 0.365 nan 8.190 nan 0.000 0.468 21 D N 0.653 120.996 120.400 -0.096 0.000 2.117 21 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 21 D C 2.268 178.512 176.300 -0.093 0.000 0.987 21 D CA 1.930 55.888 54.000 -0.071 0.000 0.829 21 D CB -0.103 40.667 40.800 -0.050 0.000 0.961 21 D HN 0.649 nan 8.370 nan 0.000 0.460 22 E N -0.239 119.885 120.200 -0.126 0.000 2.051 22 E HA -0.065 4.284 4.350 -0.001 0.000 0.189 22 E C 2.178 178.647 176.600 -0.219 0.000 0.979 22 E CA 0.449 56.764 56.400 -0.143 0.000 0.803 22 E CB 0.188 29.815 29.700 -0.121 0.000 0.761 22 E HN 0.073 nan 8.360 nan 0.000 0.451 23 V N 0.810 120.519 119.914 -0.341 0.000 2.427 23 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 23 V C 2.260 178.235 176.094 -0.199 0.000 1.051 23 V CA 1.875 63.955 62.300 -0.367 0.000 1.048 23 V CB -0.756 30.758 31.823 -0.515 0.000 0.666 23 V HN 0.389 nan 8.190 nan 0.000 0.456 24 G N 0.226 108.942 108.800 -0.139 0.000 2.404 24 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 24 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 24 G C 1.631 176.505 174.900 -0.043 0.000 1.174 24 G CA 0.904 45.966 45.100 -0.063 0.000 0.780 24 G HN 0.564 nan 8.290 nan 0.000 0.537 25 G N 0.213 108.984 108.800 -0.048 0.000 2.408 25 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.217 25 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.217 25 G C 1.663 176.536 174.900 -0.045 0.000 1.150 25 G CA 0.991 46.072 45.100 -0.032 0.000 0.776 25 G HN 0.313 nan 8.290 nan 0.000 0.542 26 E N 0.934 121.096 120.200 -0.065 0.000 2.051 26 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 26 E C 2.946 179.507 176.600 -0.064 0.000 0.991 26 E CA 1.094 57.456 56.400 -0.062 0.000 0.799 26 E CB -0.562 29.096 29.700 -0.070 0.000 0.748 26 E HN 0.320 nan 8.360 nan 0.000 0.449 27 A N 0.977 123.755 122.820 -0.069 0.000 1.858 27 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 27 A C 2.285 179.853 177.584 -0.026 0.000 1.190 27 A CA 1.516 53.522 52.037 -0.052 0.000 0.617 27 A CB -0.707 18.258 19.000 -0.057 0.000 0.827 27 A HN 0.265 nan 8.150 nan 0.000 0.443 28 L N -0.069 121.142 121.223 -0.021 0.000 2.056 28 L HA 0.054 4.394 4.340 -0.001 0.000 0.207 28 L C 2.437 179.261 176.870 -0.077 0.000 1.078 28 L CA 2.182 57.002 54.840 -0.033 0.000 0.749 28 L CB -1.018 41.032 42.059 -0.015 0.000 0.901 28 L HN 0.316 nan 8.230 nan 0.000 0.433 29 G N -0.695 108.067 108.800 -0.065 0.000 2.446 29 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 29 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 29 G C 1.746 176.598 174.900 -0.080 0.000 1.168 29 G CA 0.838 45.895 45.100 -0.072 0.000 0.771 29 G HN 0.380 nan 8.290 nan 0.000 0.551 30 R N -0.525 119.931 120.500 -0.074 0.000 2.096 30 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 30 R C 2.514 178.766 176.300 -0.080 0.000 1.127 30 R CA 1.151 57.197 56.100 -0.089 0.000 0.968 30 R CB -0.500 29.749 30.300 -0.086 0.000 0.861 30 R HN 0.396 nan 8.270 nan 0.000 0.440 31 L N 1.133 122.342 121.223 -0.023 0.000 2.017 31 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 31 L C 1.944 178.790 176.870 -0.040 0.000 1.073 31 L CA 1.650 56.520 54.840 0.051 0.000 0.745 31 L CB -0.257 41.841 42.059 0.065 0.000 0.894 31 L HN 0.111 nan 8.230 nan 0.000 0.432 32 L N -1.707 119.463 121.223 -0.088 0.000 2.131 32 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 32 L C 2.334 179.129 176.870 -0.126 0.000 1.092 32 L CA 0.757 55.535 54.840 -0.103 0.000 0.759 32 L CB -0.649 41.343 42.059 -0.111 0.000 0.903 32 L HN 0.145 nan 8.230 nan 0.000 0.435 33 V N -1.095 118.736 119.914 -0.139 0.000 2.446 33 V HA -0.144 3.975 4.120 -0.001 0.000 0.244 33 V C 2.284 178.238 176.094 -0.234 0.000 1.039 33 V CA 1.103 63.313 62.300 -0.151 0.000 1.045 33 V CB 0.259 32.004 31.823 -0.129 0.000 0.681 33 V HN 0.163 nan 8.190 nan 0.000 0.459 34 V N -1.513 118.189 119.914 -0.352 0.000 2.548 34 V HA -0.088 4.031 4.120 -0.001 0.000 0.249 34 V C 0.675 176.248 176.094 -0.868 0.000 1.055 34 V CA 1.240 63.164 62.300 -0.625 0.000 1.065 34 V CB -0.520 30.789 31.823 -0.858 0.000 0.681 34 V HN 0.590 nan 8.190 nan 0.000 0.462 35 Y N 0.035 120.083 120.300 -0.420 0.000 2.748 35 Y HA 0.398 4.947 4.550 -0.001 0.000 0.359 35 Y C -1.810 173.471 175.900 -1.033 0.000 1.030 35 Y CA -3.182 54.302 58.100 -1.027 0.000 1.169 35 Y CB 0.522 38.324 38.460 -1.097 0.000 1.127 35 Y HN 0.151 nan 8.280 nan 0.000 0.644 36 P HA -0.174 nan 4.420 nan 0.000 0.220 36 P C 1.282 178.561 177.300 -0.034 0.000 1.148 36 P CA 1.444 64.448 63.100 -0.161 0.000 0.803 36 P CB -0.068 31.621 31.700 -0.018 0.000 0.782 37 W N 0.970 122.353 121.300 0.138 0.000 2.421 37 W HA -0.117 4.542 4.660 -0.001 0.000 0.270 37 W C 1.603 178.238 176.519 0.195 0.000 1.233 37 W CA 1.601 59.020 57.345 0.123 0.000 1.226 37 W CB -2.564 26.962 29.460 0.111 0.000 1.121 37 W HN -0.032 nan 8.180 nan 0.000 0.579 38 T N -1.616 112.872 114.554 -0.109 0.000 2.962 38 T HA -0.199 4.151 4.350 -0.001 0.000 0.270 38 T C 1.568 176.506 174.700 0.397 0.000 1.088 38 T CA 1.555 63.796 62.100 0.235 0.000 1.127 38 T CB -0.622 68.283 68.868 0.062 0.000 0.883 38 T HN 0.466 nan 8.240 nan 0.000 0.493 39 Q N 0.496 120.422 119.800 0.210 0.000 2.297 39 Q HA -0.055 4.284 4.340 -0.001 0.000 0.208 39 Q C 2.474 178.580 176.000 0.176 0.000 0.981 39 Q CA 0.985 56.916 55.803 0.213 0.000 0.876 39 Q CB -0.282 28.518 28.738 0.103 0.000 0.921 39 Q HN 0.574 nan 8.270 nan 0.000 0.446 40 R N 0.225 120.776 120.500 0.085 0.000 2.127 40 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 40 R C 1.216 177.381 176.300 -0.225 0.000 1.134 40 R CA 1.292 57.322 56.100 -0.116 0.000 0.975 40 R CB -0.061 30.072 30.300 -0.278 0.000 0.865 40 R HN 0.224 nan 8.270 nan 0.000 0.447 41 F N -1.232 118.663 119.950 -0.093 0.000 2.780 41 F HA 0.070 4.596 4.527 -0.001 0.000 0.299 41 F C 0.646 176.059 175.800 -0.645 0.000 1.146 41 F CA 0.396 58.180 58.000 -0.360 0.000 1.428 41 F CB 0.346 39.024 39.000 -0.537 0.000 1.115 41 F HN -0.057 nan 8.300 nan 0.000 0.583 42 F N -0.597 119.304 119.950 -0.082 0.000 2.764 42 F HA 0.213 4.740 4.527 -0.001 0.000 0.310 42 F C 1.524 177.224 175.800 -0.167 0.000 1.124 42 F CA -0.667 57.106 58.000 -0.378 0.000 1.252 42 F CB -0.528 38.159 39.000 -0.523 0.000 1.010 42 F HN -0.086 nan 8.300 nan 0.000 0.518 43 E N 0.365 120.589 120.200 0.039 0.000 2.147 43 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 43 E C 2.239 178.913 176.600 0.123 0.000 1.005 43 E CA 1.849 58.290 56.400 0.068 0.000 0.810 43 E CB -0.001 29.709 29.700 0.017 0.000 0.736 43 E HN 0.408 nan 8.360 nan 0.000 0.460 44 S N -0.100 115.687 115.700 0.144 0.000 2.474 44 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 44 S C 1.529 176.372 174.600 0.405 0.000 0.997 44 S CA 0.349 58.685 58.200 0.227 0.000 0.949 44 S CB -0.225 63.096 63.200 0.202 0.000 0.766 44 S HN 0.114 nan 8.310 nan 0.000 0.517 45 F N 2.795 122.806 119.950 0.102 0.000 2.604 45 F HA 0.374 4.900 4.527 -0.001 0.000 0.298 45 F C 1.954 177.789 175.800 0.059 0.000 1.131 45 F CA -0.210 57.843 58.000 0.088 0.000 1.457 45 F CB -0.935 38.132 39.000 0.111 0.000 1.095 45 F HN 0.546 nan 8.300 nan 0.000 0.574 46 G N -0.221 108.723 108.800 0.241 0.000 2.384 46 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.200 46 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.200 46 G C -0.848 174.121 174.900 0.115 0.000 1.205 46 G CA -0.337 44.845 45.100 0.136 0.000 1.116 46 G HN 0.213 nan 8.290 nan 0.000 0.547 47 D N 1.324 121.771 120.400 0.080 0.000 2.346 47 D HA 0.309 4.949 4.640 -0.001 0.000 0.260 47 D C 0.842 177.178 176.300 0.060 0.000 1.252 47 D CA 0.073 54.109 54.000 0.060 0.000 0.895 47 D CB 0.333 41.156 40.800 0.040 0.000 1.097 47 D HN 0.456 nan 8.370 nan 0.000 0.489 48 L N 3.426 124.684 121.223 0.058 0.000 3.289 48 L HA 0.068 4.407 4.340 -0.001 0.000 0.291 48 L C 1.892 178.779 176.870 0.029 0.000 1.279 48 L CA -0.378 54.491 54.840 0.049 0.000 1.025 48 L CB 0.360 42.461 42.059 0.069 0.000 1.413 48 L HN 0.293 nan 8.230 nan 0.000 0.593 49 S N -0.063 115.652 115.700 0.024 0.000 2.355 49 S HA -0.038 4.431 4.470 -0.001 0.000 0.222 49 S C 1.106 175.709 174.600 0.006 0.000 1.031 49 S CA 1.656 59.866 58.200 0.016 0.000 0.993 49 S CB 0.151 63.361 63.200 0.016 0.000 0.859 49 S HN 0.655 nan 8.310 nan 0.000 0.453 50 T N -2.107 112.447 114.554 0.001 0.000 2.910 50 T HA 0.497 4.847 4.350 -0.001 0.000 0.287 50 T C -2.526 172.164 174.700 -0.016 0.000 1.050 50 T CA -1.707 60.388 62.100 -0.008 0.000 1.011 50 T CB 1.177 70.041 68.868 -0.007 0.000 1.195 50 T HN -0.242 nan 8.240 nan 0.000 0.540 51 P HA -0.048 nan 4.420 nan 0.000 0.215 51 P C 0.921 178.205 177.300 -0.026 0.000 1.153 51 P CA 1.057 64.136 63.100 -0.035 0.000 0.853 51 P CB -0.019 31.656 31.700 -0.042 0.000 0.788 52 D N -1.027 119.361 120.400 -0.020 0.000 2.144 52 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 52 D C 1.944 178.238 176.300 -0.010 0.000 0.984 52 D CA 1.411 55.402 54.000 -0.015 0.000 0.834 52 D CB -0.718 40.075 40.800 -0.012 0.000 0.955 52 D HN 0.057 nan 8.370 nan 0.000 0.465 53 A N 0.533 123.350 122.820 -0.006 0.000 1.873 53 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 53 A C 2.533 180.120 177.584 0.005 0.000 1.186 53 A CA 1.141 53.180 52.037 0.003 0.000 0.616 53 A CB -0.746 18.259 19.000 0.009 0.000 0.823 53 A HN 0.132 nan 8.150 nan 0.000 0.442 54 V N 0.155 120.068 119.914 -0.001 0.000 2.261 54 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 54 V C 2.614 178.702 176.094 -0.009 0.000 1.047 54 V CA 2.070 64.368 62.300 -0.003 0.000 1.015 54 V CB -0.652 31.156 31.823 -0.025 0.000 0.642 54 V HN 0.516 nan 8.190 nan 0.000 0.446 55 M N 0.358 119.947 119.600 -0.019 0.000 2.446 55 M HA -0.020 4.459 4.480 -0.001 0.000 0.263 55 M C 1.912 178.202 176.300 -0.016 0.000 1.066 55 M CA 1.632 56.919 55.300 -0.022 0.000 1.087 55 M CB -1.468 31.115 32.600 -0.028 0.000 1.406 55 M HN 0.451 nan 8.290 nan 0.000 0.459 56 G N -0.308 108.485 108.800 -0.010 0.000 3.126 56 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.224 56 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.224 56 G C 0.495 175.390 174.900 -0.008 0.000 1.142 56 G CA -0.303 44.791 45.100 -0.010 0.000 0.759 56 G HN 0.354 nan 8.290 nan 0.000 0.550 57 N N 1.696 120.396 118.700 -0.001 0.000 2.452 57 N HA 0.096 4.835 4.740 -0.001 0.000 0.266 57 N C -1.094 174.404 175.510 -0.020 0.000 1.175 57 N CA -1.448 51.602 53.050 0.001 0.000 0.945 57 N CB 2.190 40.696 38.487 0.032 0.000 1.063 57 N HN -0.026 nan 8.380 nan 0.000 0.472 58 P HA -0.132 nan 4.420 nan 0.000 0.218 58 P C 0.873 178.116 177.300 -0.094 0.000 1.149 58 P CA 1.065 64.133 63.100 -0.054 0.000 0.817 58 P CB 0.511 32.179 31.700 -0.054 0.000 0.785 59 K N -0.151 120.143 120.400 -0.177 0.000 2.097 59 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 59 K C 2.143 178.593 176.600 -0.249 0.000 1.050 59 K CA 0.833 56.872 56.287 -0.414 0.000 0.938 59 K CB -0.812 31.166 32.500 -0.870 0.000 0.718 59 K HN 0.079 nan 8.250 nan 0.000 0.442 60 V N 1.802 121.702 119.914 -0.023 0.000 2.307 60 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 60 V C 2.243 178.386 176.094 0.081 0.000 1.045 60 V CA 1.635 64.015 62.300 0.133 0.000 1.024 60 V CB -0.331 31.541 31.823 0.082 0.000 0.651 60 V HN 0.309 nan 8.190 nan 0.000 0.449 61 K N 0.216 120.629 120.400 0.022 0.000 2.063 61 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 61 K C 2.309 178.925 176.600 0.027 0.000 1.048 61 K CA 1.571 57.865 56.287 0.011 0.000 0.928 61 K CB -0.426 32.067 32.500 -0.011 0.000 0.713 61 K HN 0.476 nan 8.250 nan 0.000 0.442 62 A N 0.876 123.709 122.820 0.022 0.000 1.873 62 A HA -0.219 4.101 4.320 -0.001 0.000 0.215 62 A C 1.959 179.597 177.584 0.091 0.000 1.186 62 A CA 1.779 53.836 52.037 0.033 0.000 0.616 62 A CB -0.801 18.201 19.000 0.002 0.000 0.823 62 A HN 0.350 nan 8.150 nan 0.000 0.442 63 H N -0.260 118.853 119.070 0.072 0.000 2.387 63 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 63 H C 2.169 177.592 175.328 0.158 0.000 1.090 63 H CA 1.706 57.864 56.048 0.182 0.000 1.332 63 H CB -0.529 29.474 29.762 0.402 0.000 1.386 63 H HN 0.371 nan 8.280 nan 0.000 0.516 64 G N 0.230 109.091 108.800 0.102 0.000 2.442 64 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 64 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 64 G C 1.684 176.593 174.900 0.015 0.000 1.141 64 G CA 0.767 45.894 45.100 0.046 0.000 0.763 64 G HN 0.373 nan 8.290 nan 0.000 0.554 65 K N 0.205 120.611 120.400 0.011 0.000 2.057 65 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 65 K C 2.584 179.202 176.600 0.030 0.000 1.049 65 K CA 1.176 57.474 56.287 0.018 0.000 0.931 65 K CB -0.107 32.401 32.500 0.014 0.000 0.714 65 K HN 0.220 nan 8.250 nan 0.000 0.440 66 K N 0.325 120.712 120.400 -0.022 0.000 2.057 66 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 66 K C 2.016 178.628 176.600 0.019 0.000 1.050 66 K CA 1.048 57.322 56.287 -0.023 0.000 0.935 66 K CB -0.044 32.382 32.500 -0.125 0.000 0.715 66 K HN -0.060 nan 8.250 nan 0.000 0.439 67 V N 1.472 121.373 119.914 -0.022 0.000 2.343 67 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 67 V C 2.125 178.395 176.094 0.293 0.000 1.051 67 V CA 1.427 63.804 62.300 0.128 0.000 1.036 67 V CB -0.314 31.596 31.823 0.145 0.000 0.654 67 V HN 0.217 nan 8.190 nan 0.000 0.451 68 L N 0.919 122.293 121.223 0.252 0.000 2.131 68 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 68 L C 2.441 179.567 176.870 0.426 0.000 1.092 68 L CA 2.051 57.121 54.840 0.383 0.000 0.759 68 L CB -1.240 40.971 42.059 0.254 0.000 0.903 68 L HN 0.349 nan 8.230 nan 0.000 0.435 69 G N -1.498 107.463 108.800 0.268 0.000 2.432 69 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 69 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 69 G C 1.643 176.671 174.900 0.214 0.000 1.135 69 G CA 0.740 45.976 45.100 0.226 0.000 0.767 69 G HN 0.506 nan 8.290 nan 0.000 0.550 70 A N 0.205 123.160 122.820 0.225 0.000 1.930 70 A HA 0.264 4.583 4.320 -0.001 0.000 0.215 70 A C 2.090 179.800 177.584 0.210 0.000 1.176 70 A CA 0.824 52.974 52.037 0.189 0.000 0.632 70 A CB -0.439 18.702 19.000 0.235 0.000 0.819 70 A HN 0.261 nan 8.150 nan 0.000 0.445 71 F N 0.894 120.958 119.950 0.190 0.000 2.216 71 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 71 F C 2.794 178.530 175.800 -0.106 0.000 1.085 71 F CA 1.701 59.744 58.000 0.071 0.000 1.326 71 F CB -0.158 38.821 39.000 -0.034 0.000 1.027 71 F HN 0.156 nan 8.300 nan 0.000 0.497 72 S N -0.268 115.551 115.700 0.199 0.000 2.356 72 S HA -0.202 4.268 4.470 -0.001 0.000 0.223 72 S C 1.684 176.310 174.600 0.045 0.000 1.032 72 S CA 1.537 59.815 58.200 0.129 0.000 1.005 72 S CB -0.358 63.065 63.200 0.370 0.000 0.867 72 S HN 0.380 nan 8.310 nan 0.000 0.449 73 D N 0.952 121.372 120.400 0.034 0.000 2.144 73 D HA -0.039 4.601 4.640 -0.001 0.000 0.199 73 D C 2.125 178.394 176.300 -0.052 0.000 0.984 73 D CA 1.149 55.142 54.000 -0.012 0.000 0.834 73 D CB -0.671 40.046 40.800 -0.138 0.000 0.955 73 D HN 0.480 nan 8.370 nan 0.000 0.465 74 G N 1.194 109.892 108.800 -0.171 0.000 2.418 74 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 74 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 74 G C 1.767 176.641 174.900 -0.044 0.000 1.158 74 G CA 0.060 45.086 45.100 -0.122 0.000 0.771 74 G HN 0.226 nan 8.290 nan 0.000 0.545 75 L N 0.606 121.766 121.223 -0.105 0.000 2.187 75 L HA -0.094 4.245 4.340 -0.001 0.000 0.213 75 L C 3.104 179.912 176.870 -0.104 0.000 1.100 75 L CA 1.116 55.860 54.840 -0.160 0.000 0.765 75 L CB -0.363 41.504 42.059 -0.321 0.000 0.904 75 L HN 0.364 nan 8.230 nan 0.000 0.437 76 A N -2.090 120.694 122.820 -0.061 0.000 2.251 76 A HA -0.035 4.284 4.320 -0.001 0.000 0.209 76 A C 0.900 178.227 177.584 -0.428 0.000 1.187 76 A CA 0.329 52.266 52.037 -0.168 0.000 0.823 76 A CB -0.273 18.648 19.000 -0.132 0.000 0.846 76 A HN 0.490 nan 8.150 nan 0.000 0.486 77 H N -0.676 118.328 119.070 -0.110 0.000 2.716 77 H HA 0.253 4.809 4.556 -0.001 0.000 0.230 77 H C 0.496 175.769 175.328 -0.091 0.000 1.401 77 H CA -0.330 55.656 56.048 -0.103 0.000 1.168 77 H CB 0.152 29.833 29.762 -0.135 0.000 1.935 77 H HN 0.258 nan 8.280 nan 0.000 0.538 78 L N 0.913 122.125 121.223 -0.018 0.000 2.189 78 L HA -0.213 4.126 4.340 -0.001 0.000 0.214 78 L C 2.168 179.028 176.870 -0.017 0.000 1.097 78 L CA 1.692 56.515 54.840 -0.028 0.000 0.764 78 L CB -0.023 42.002 42.059 -0.056 0.000 0.900 78 L HN 0.428 nan 8.230 nan 0.000 0.436 79 D N -1.747 118.649 120.400 -0.007 0.000 2.340 79 D HA -0.132 4.507 4.640 -0.001 0.000 0.220 79 D C 0.766 177.070 176.300 0.006 0.000 1.039 79 D CA 0.276 54.277 54.000 0.002 0.000 0.866 79 D CB -0.274 40.530 40.800 0.006 0.000 0.913 79 D HN 0.374 nan 8.370 nan 0.000 0.523 80 N N 0.606 119.315 118.700 0.015 0.000 2.672 80 N HA 0.124 4.864 4.740 -0.001 0.000 0.295 80 N C 0.722 176.218 175.510 -0.023 0.000 1.924 80 N CA -0.175 52.877 53.050 0.003 0.000 0.851 80 N CB 0.471 38.972 38.487 0.024 0.000 1.281 80 N HN -0.044 nan 8.380 nan 0.000 0.494 81 L N 0.495 121.710 121.223 -0.014 0.000 2.027 81 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 81 L C 2.293 179.197 176.870 0.057 0.000 1.074 81 L CA 1.057 55.922 54.840 0.041 0.000 0.745 81 L CB -0.197 41.900 42.059 0.064 0.000 0.898 81 L HN 0.209 nan 8.230 nan 0.000 0.433 82 K N 0.322 120.702 120.400 -0.034 0.000 2.113 82 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 82 K C 1.926 178.528 176.600 0.003 0.000 1.047 82 K CA 1.483 57.727 56.287 -0.072 0.000 0.928 82 K CB -0.600 31.782 32.500 -0.197 0.000 0.716 82 K HN 0.362 nan 8.250 nan 0.000 0.446 83 G N -1.451 107.329 108.800 -0.033 0.000 2.396 83 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.214 83 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.214 83 G C 1.555 176.375 174.900 -0.133 0.000 1.166 83 G CA 0.997 46.067 45.100 -0.051 0.000 0.793 83 G HN 0.268 nan 8.290 nan 0.000 0.533 84 T N 0.818 115.226 114.554 -0.243 0.000 2.737 84 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 84 T C 1.608 176.007 174.700 -0.501 0.000 1.040 84 T CA 1.053 62.860 62.100 -0.489 0.000 1.142 84 T CB -0.283 68.201 68.868 -0.641 0.000 0.861 84 T HN 0.222 nan 8.240 nan 0.000 0.456 85 F N 0.334 120.198 119.950 -0.144 0.000 2.727 85 F HA 0.492 5.018 4.527 -0.001 0.000 0.302 85 F C 1.972 177.732 175.800 -0.067 0.000 1.097 85 F CA -0.560 57.362 58.000 -0.130 0.000 1.330 85 F CB -0.470 38.419 39.000 -0.186 0.000 1.084 85 F HN 0.073 nan 8.300 nan 0.000 0.578 86 A N -0.346 122.529 122.820 0.091 0.000 1.940 86 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 86 A C 2.344 179.971 177.584 0.073 0.000 1.176 86 A CA 2.471 54.566 52.037 0.096 0.000 0.631 86 A CB -1.068 17.980 19.000 0.081 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.446 87 T N -0.362 114.222 114.554 0.050 0.000 2.812 87 T HA -0.043 4.307 4.350 -0.001 0.000 0.264 87 T C 1.744 176.491 174.700 0.077 0.000 1.042 87 T CA 1.242 63.367 62.100 0.042 0.000 1.140 87 T CB -0.248 68.629 68.868 0.015 0.000 0.870 87 T HN 0.215 nan 8.240 nan 0.000 0.445 88 L N 1.117 122.416 121.223 0.127 0.000 2.083 88 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 88 L C 2.677 179.702 176.870 0.258 0.000 1.083 88 L CA 1.425 56.392 54.840 0.212 0.000 0.752 88 L CB -1.152 41.052 42.059 0.241 0.000 0.899 88 L HN 0.196 nan 8.230 nan 0.000 0.433 89 S N -1.041 114.745 115.700 0.145 0.000 2.356 89 S HA -0.225 4.245 4.470 -0.001 0.000 0.223 89 S C 2.019 176.686 174.600 0.113 0.000 1.032 89 S CA 1.536 59.825 58.200 0.149 0.000 1.005 89 S CB -0.089 63.202 63.200 0.152 0.000 0.867 89 S HN 0.509 nan 8.310 nan 0.000 0.449 90 E N 0.552 120.783 120.200 0.052 0.000 2.051 90 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 90 E C 2.105 178.681 176.600 -0.039 0.000 0.991 90 E CA 1.139 57.524 56.400 -0.024 0.000 0.799 90 E CB -0.284 29.407 29.700 -0.015 0.000 0.748 90 E HN 0.453 nan 8.360 nan 0.000 0.449 91 L N 0.305 121.532 121.223 0.006 0.000 1.989 91 L HA -0.265 4.074 4.340 -0.001 0.000 0.211 91 L C 2.028 178.832 176.870 -0.110 0.000 1.071 91 L CA 2.090 56.894 54.840 -0.061 0.000 0.749 91 L CB -0.432 41.593 42.059 -0.056 0.000 0.890 91 L HN 0.349 nan 8.230 nan 0.000 0.431 92 H N -1.852 117.232 119.070 0.023 0.000 2.421 92 H HA -0.187 4.369 4.556 -0.001 0.000 0.298 92 H C 2.317 177.703 175.328 0.096 0.000 1.087 92 H CA 1.791 57.917 56.048 0.131 0.000 1.330 92 H CB -0.179 29.787 29.762 0.340 0.000 1.388 92 H HN 0.498 nan 8.280 nan 0.000 0.526 93 C N 0.154 119.408 119.300 -0.078 0.000 2.793 93 C HA -0.051 4.408 4.460 -0.001 0.000 0.285 93 C C 2.308 177.090 174.990 -0.347 0.000 1.325 93 C CA 0.659 59.325 59.018 -0.586 0.000 1.694 93 C CB -0.395 26.526 27.740 -1.364 0.000 2.151 93 C HN 0.530 nan 8.230 nan 0.000 0.532 94 D N 0.421 120.646 120.400 -0.291 0.000 2.117 94 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 94 D C 2.063 178.145 176.300 -0.363 0.000 0.982 94 D CA 1.477 55.350 54.000 -0.211 0.000 0.828 94 D CB -0.404 40.328 40.800 -0.114 0.000 0.967 94 D HN 0.625 nan 8.370 nan 0.000 0.464 95 K N 0.415 120.614 120.400 -0.335 0.000 2.128 95 K HA 0.052 4.371 4.320 -0.001 0.000 0.202 95 K C 2.171 178.476 176.600 -0.491 0.000 1.050 95 K CA 0.351 56.439 56.287 -0.332 0.000 0.966 95 K CB 0.144 32.542 32.500 -0.171 0.000 0.759 95 K HN 0.025 nan 8.250 nan 0.000 0.454 96 L N -0.571 120.408 121.223 -0.406 0.000 2.416 96 L HA 0.112 4.452 4.340 -0.001 0.000 0.216 96 L C -0.012 176.805 176.870 -0.088 0.000 1.098 96 L CA -0.033 54.677 54.840 -0.216 0.000 0.840 96 L CB -0.245 41.721 42.059 -0.154 0.000 0.981 96 L HN 0.310 nan 8.230 nan 0.000 0.462 97 H N -1.297 117.860 119.070 0.146 0.000 2.862 97 H HA -0.105 4.451 4.556 -0.001 0.000 0.290 97 H C -0.008 175.504 175.328 0.306 0.000 1.211 97 H CA 0.175 56.350 56.048 0.212 0.000 1.140 97 H CB -2.254 27.616 29.762 0.181 0.000 1.341 97 H HN 0.087 nan 8.280 nan 0.000 0.392 98 V N 1.488 121.551 119.914 0.249 0.000 2.572 98 V HA -0.001 4.119 4.120 -0.001 0.000 0.291 98 V C 1.319 177.402 176.094 -0.020 0.000 1.039 98 V CA -0.071 62.199 62.300 -0.051 0.000 1.055 98 V CB 1.586 33.236 31.823 -0.289 0.000 0.969 98 V HN 0.306 nan 8.190 nan 0.000 0.482 99 D N 6.380 126.745 120.400 -0.059 0.000 2.382 99 D HA 0.108 4.747 4.640 -0.001 0.000 0.245 99 D C -1.694 174.250 176.300 -0.594 0.000 1.120 99 D CA -1.422 52.465 54.000 -0.189 0.000 0.890 99 D CB 2.127 42.870 40.800 -0.094 0.000 1.201 99 D HN 0.252 nan 8.370 nan 0.000 0.433 100 P HA -0.103 nan 4.420 nan 0.000 0.222 100 P C 0.898 177.857 177.300 -0.568 0.000 1.147 100 P CA 0.702 63.239 63.100 -0.937 0.000 0.790 100 P CB 0.296 31.655 31.700 -0.568 0.000 0.780 101 E N 0.837 120.826 120.200 -0.352 0.000 2.118 101 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 101 E C 1.382 177.864 176.600 -0.197 0.000 0.992 101 E CA 1.715 57.992 56.400 -0.206 0.000 0.804 101 E CB -1.103 28.514 29.700 -0.139 0.000 0.741 101 E HN 0.293 nan 8.360 nan 0.000 0.458 102 N N -0.968 117.570 118.700 -0.270 0.000 2.381 102 N HA -0.087 4.653 4.740 -0.001 0.000 0.182 102 N C 1.041 176.479 175.510 -0.119 0.000 1.025 102 N CA 0.906 53.849 53.050 -0.178 0.000 0.888 102 N CB -0.161 38.244 38.487 -0.138 0.000 0.965 102 N HN 0.140 nan 8.380 nan 0.000 0.438 103 F N 1.035 120.919 119.950 -0.110 0.000 2.186 103 F HA 0.014 4.541 4.527 -0.001 0.000 0.299 103 F C 2.206 177.962 175.800 -0.075 0.000 1.090 103 F CA 0.713 58.640 58.000 -0.120 0.000 1.307 103 F CB -0.493 38.392 39.000 -0.192 0.000 1.019 103 F HN -0.089 nan 8.300 nan 0.000 0.489 104 R N 0.117 120.664 120.500 0.079 0.000 2.075 104 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 104 R C 2.253 178.558 176.300 0.008 0.000 1.126 104 R CA 0.928 57.050 56.100 0.036 0.000 0.963 104 R CB -0.626 29.670 30.300 -0.007 0.000 0.858 104 R HN 0.261 nan 8.270 nan 0.000 0.435 105 L N -0.012 121.171 121.223 -0.067 0.000 2.017 105 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 105 L C 2.216 179.068 176.870 -0.031 0.000 1.073 105 L CA 0.835 55.577 54.840 -0.162 0.000 0.745 105 L CB -0.538 41.241 42.059 -0.467 0.000 0.894 105 L HN 0.207 nan 8.230 nan 0.000 0.432 106 L N 0.483 121.726 121.223 0.033 0.000 2.046 106 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 106 L C 2.367 179.302 176.870 0.109 0.000 1.077 106 L CA 2.109 57.007 54.840 0.097 0.000 0.747 106 L CB -1.279 40.875 42.059 0.157 0.000 0.896 106 L HN 0.157 nan 8.230 nan 0.000 0.432 107 G N -0.800 108.084 108.800 0.140 0.000 2.440 107 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 107 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 107 G C 1.465 176.426 174.900 0.101 0.000 1.154 107 G CA 1.073 46.267 45.100 0.158 0.000 0.767 107 G HN 0.596 nan 8.290 nan 0.000 0.552 108 N N -0.287 118.465 118.700 0.087 0.000 2.270 108 N HA -0.055 4.684 4.740 -0.001 0.000 0.181 108 N C 2.189 177.744 175.510 0.076 0.000 1.016 108 N CA 0.623 53.727 53.050 0.088 0.000 0.870 108 N CB 0.019 38.558 38.487 0.087 0.000 0.979 108 N HN 0.175 nan 8.380 nan 0.000 0.431 109 V N 1.419 121.381 119.914 0.080 0.000 2.358 109 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 109 V C 2.191 178.278 176.094 -0.012 0.000 1.047 109 V CA 1.138 63.473 62.300 0.058 0.000 1.035 109 V CB -0.396 31.486 31.823 0.099 0.000 0.658 109 V HN 0.294 nan 8.190 nan 0.000 0.452 110 L N -0.015 121.191 121.223 -0.028 0.000 2.083 110 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 110 L C 2.336 179.135 176.870 -0.119 0.000 1.083 110 L CA 1.846 56.624 54.840 -0.103 0.000 0.752 110 L CB -0.535 41.411 42.059 -0.187 0.000 0.899 110 L HN 0.130 nan 8.230 nan 0.000 0.433 111 V N -1.112 118.775 119.914 -0.046 0.000 2.287 111 V HA -0.374 3.745 4.120 -0.001 0.000 0.248 111 V C 2.655 178.646 176.094 -0.172 0.000 1.053 111 V CA 1.979 64.251 62.300 -0.045 0.000 1.027 111 V CB -0.952 30.958 31.823 0.146 0.000 0.646 111 V HN 0.647 nan 8.190 nan 0.000 0.447 112 C N -0.633 118.620 119.300 -0.078 0.000 2.413 112 C HA -0.130 4.330 4.460 -0.001 0.000 0.276 112 C C 2.770 177.677 174.990 -0.140 0.000 1.248 112 C CA 1.017 59.981 59.018 -0.090 0.000 1.742 112 C CB -0.908 26.798 27.740 -0.057 0.000 2.017 112 C HN 0.453 nan 8.230 nan 0.000 0.481 113 V N 0.661 120.488 119.914 -0.145 0.000 2.358 113 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 113 V C 2.287 178.270 176.094 -0.185 0.000 1.047 113 V CA 1.696 63.925 62.300 -0.119 0.000 1.035 113 V CB -0.527 31.219 31.823 -0.130 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.095 121.115 121.223 -0.338 0.000 2.083 114 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 114 L C 2.685 179.241 176.870 -0.523 0.000 1.083 114 L CA 1.526 56.115 54.840 -0.418 0.000 0.752 114 L CB -0.745 40.924 42.059 -0.650 0.000 0.899 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 A N -1.203 121.176 122.820 -0.736 0.000 1.930 115 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 115 A C 2.243 179.811 177.584 -0.027 0.000 1.175 115 A CA 1.485 53.298 52.037 -0.373 0.000 0.627 115 A CB -0.875 18.042 19.000 -0.138 0.000 0.815 115 A HN 0.508 nan 8.150 nan 0.000 0.443 116 H N -2.173 116.806 119.070 -0.152 0.000 2.357 116 H HA -0.195 4.360 4.556 -0.001 0.000 0.301 116 H C 2.105 177.392 175.328 -0.069 0.000 1.082 116 H CA 1.856 57.853 56.048 -0.085 0.000 1.342 116 H CB 0.008 29.713 29.762 -0.095 0.000 1.389 116 H HN 0.731 nan 8.280 nan 0.000 0.511 117 H N -0.899 118.005 119.070 -0.278 0.000 2.436 117 H HA -0.041 4.514 4.556 -0.001 0.000 0.294 117 H C 1.115 176.121 175.328 -0.538 0.000 1.048 117 H CA 1.511 57.257 56.048 -0.502 0.000 1.353 117 H CB 0.056 29.456 29.762 -0.604 0.000 1.414 117 H HN 0.216 nan 8.280 nan 0.000 0.536 118 F N -0.332 119.591 119.950 -0.044 0.000 2.721 118 F HA 0.269 4.796 4.527 -0.001 0.000 0.301 118 F C 1.938 177.737 175.800 -0.000 0.000 1.096 118 F CA 0.516 58.491 58.000 -0.040 0.000 1.308 118 F CB 0.147 39.186 39.000 0.065 0.000 1.086 118 F HN 0.412 nan 8.300 nan 0.000 0.587 119 G N 0.998 109.889 108.800 0.152 0.000 2.634 119 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.309 119 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.309 119 G C 1.232 176.240 174.900 0.181 0.000 1.265 119 G CA 0.718 45.893 45.100 0.124 0.000 0.998 119 G HN 0.146 nan 8.290 nan 0.000 0.551 120 K N 1.100 121.575 120.400 0.125 0.000 2.281 120 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 120 K C 2.347 179.019 176.600 0.120 0.000 1.046 120 K CA 1.862 58.215 56.287 0.111 0.000 0.938 120 K CB -0.357 32.185 32.500 0.069 0.000 0.737 120 K HN 0.718 nan 8.250 nan 0.000 0.458 121 E N -0.845 119.443 120.200 0.147 0.000 2.338 121 E HA -0.138 4.212 4.350 -0.001 0.000 0.197 121 E C -0.129 176.548 176.600 0.128 0.000 1.007 121 E CA 0.200 56.667 56.400 0.112 0.000 0.849 121 E CB -0.075 29.697 29.700 0.119 0.000 0.774 121 E HN 0.176 nan 8.360 nan 0.000 0.506 122 F N 3.061 123.041 119.950 0.049 0.000 2.640 122 F HA 0.143 4.670 4.527 -0.001 0.000 0.354 122 F C 0.112 175.937 175.800 0.042 0.000 1.213 122 F CA -0.327 57.694 58.000 0.035 0.000 1.314 122 F CB -0.453 38.600 39.000 0.088 0.000 1.679 122 F HN -0.112 nan 8.300 nan 0.000 0.622 123 T N 1.061 115.538 114.554 -0.128 0.000 2.748 123 T HA 0.162 4.511 4.350 -0.001 0.000 0.304 123 T C -1.588 173.003 174.700 -0.182 0.000 1.041 123 T CA -1.314 60.727 62.100 -0.099 0.000 1.033 123 T CB 0.976 69.802 68.868 -0.070 0.000 0.995 123 T HN 0.148 nan 8.240 nan 0.000 0.536 124 P HA 0.018 nan 4.420 nan 0.000 0.216 124 P C -1.495 175.746 177.300 -0.098 0.000 1.150 124 P CA 1.022 64.077 63.100 -0.075 0.000 0.837 124 P CB -1.036 30.649 31.700 -0.025 0.000 0.786 125 P HA -0.065 nan 4.420 nan 0.000 0.217 125 P C 1.595 178.828 177.300 -0.111 0.000 1.151 125 P CA 0.930 63.983 63.100 -0.077 0.000 0.828 125 P CB -0.321 31.346 31.700 -0.056 0.000 0.788 126 V N -0.082 119.723 119.914 -0.182 0.000 2.453 126 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 126 V C 2.688 178.616 176.094 -0.277 0.000 1.048 126 V CA 1.683 63.865 62.300 -0.197 0.000 1.049 126 V CB -1.128 30.541 31.823 -0.256 0.000 0.672 126 V HN 0.175 nan 8.190 nan 0.000 0.457 127 Q N 0.126 119.590 119.800 -0.559 0.000 2.096 127 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 127 Q C 2.243 178.233 176.000 -0.016 0.000 0.982 127 Q CA 2.055 57.634 55.803 -0.373 0.000 0.850 127 Q CB -0.253 28.364 28.738 -0.200 0.000 0.901 127 Q HN 0.628 nan 8.270 nan 0.000 0.422 128 A N 0.769 123.564 122.820 -0.042 0.000 1.902 128 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 128 A C 2.284 179.874 177.584 0.011 0.000 1.181 128 A CA 1.753 53.791 52.037 0.003 0.000 0.623 128 A CB -0.968 18.024 19.000 -0.014 0.000 0.818 128 A HN 0.572 nan 8.150 nan 0.000 0.443 129 A N -1.650 121.159 122.820 -0.017 0.000 1.902 129 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 129 A C 2.088 179.629 177.584 -0.071 0.000 1.181 129 A CA 1.550 53.551 52.037 -0.060 0.000 0.623 129 A CB -0.798 18.136 19.000 -0.109 0.000 0.818 129 A HN 0.567 nan 8.150 nan 0.000 0.443 130 Y N 0.201 120.520 120.300 0.032 0.000 2.274 130 Y HA -0.189 4.361 4.550 -0.001 0.000 0.290 130 Y C 2.782 178.747 175.900 0.108 0.000 1.145 130 Y CA 1.690 59.857 58.100 0.112 0.000 1.203 130 Y CB -0.016 38.593 38.460 0.249 0.000 0.984 130 Y HN 0.316 nan 8.280 nan 0.000 0.533 131 Q N 0.377 120.304 119.800 0.211 0.000 2.119 131 Q HA -0.172 4.167 4.340 -0.001 0.000 0.201 131 Q C 1.992 178.042 176.000 0.083 0.000 0.972 131 Q CA 1.354 57.246 55.803 0.148 0.000 0.847 131 Q CB -0.237 28.567 28.738 0.109 0.000 0.903 131 Q HN 0.506 nan 8.270 nan 0.000 0.433 132 K N -0.113 120.310 120.400 0.038 0.000 2.057 132 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 132 K C 2.230 178.822 176.600 -0.013 0.000 1.050 132 K CA 1.152 57.437 56.287 -0.004 0.000 0.935 132 K CB -0.070 32.413 32.500 -0.029 0.000 0.715 132 K HN -0.034 nan 8.250 nan 0.000 0.439 133 V N 1.565 121.469 119.914 -0.017 0.000 2.261 133 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 133 V C 2.413 178.550 176.094 0.071 0.000 1.047 133 V CA 2.020 64.313 62.300 -0.012 0.000 1.015 133 V CB -0.622 31.157 31.823 -0.073 0.000 0.642 133 V HN 0.267 nan 8.190 nan 0.000 0.446 134 V N -0.613 119.400 119.914 0.165 0.000 2.490 134 V HA -0.129 3.990 4.120 -0.001 0.000 0.250 134 V C 2.430 178.570 176.094 0.076 0.000 1.061 134 V CA 1.880 64.303 62.300 0.204 0.000 1.064 134 V CB -1.334 30.643 31.823 0.257 0.000 0.670 134 V HN 0.390 nan 8.190 nan 0.000 0.461 135 A N 1.267 124.112 122.820 0.042 0.000 1.930 135 A HA 0.110 4.430 4.320 -0.001 0.000 0.217 135 A C 2.360 179.913 177.584 -0.051 0.000 1.175 135 A CA 1.810 53.847 52.037 -0.001 0.000 0.627 135 A CB -1.352 17.645 19.000 -0.005 0.000 0.815 135 A HN 0.688 nan 8.150 nan 0.000 0.443 136 G N -0.755 108.007 108.800 -0.063 0.000 2.394 136 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.215 136 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.215 136 G C 1.486 176.289 174.900 -0.161 0.000 1.165 136 G CA 1.051 46.087 45.100 -0.107 0.000 0.784 136 G HN 0.275 nan 8.290 nan 0.000 0.535 137 V N 1.582 121.373 119.914 -0.205 0.000 2.407 137 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 137 V C 3.305 179.090 176.094 -0.516 0.000 1.055 137 V CA 1.999 64.011 62.300 -0.480 0.000 1.049 137 V CB -0.662 30.775 31.823 -0.643 0.000 0.662 137 V HN 0.469 nan 8.190 nan 0.000 0.455 138 A N 0.209 122.862 122.820 -0.278 0.000 1.877 138 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 138 A C 2.092 179.582 177.584 -0.157 0.000 1.186 138 A CA 1.984 53.911 52.037 -0.183 0.000 0.620 138 A CB -0.609 18.384 19.000 -0.011 0.000 0.822 138 A HN 0.584 nan 8.150 nan 0.000 0.443 139 N N 0.374 118.995 118.700 -0.132 0.000 2.142 139 N HA -0.086 4.654 4.740 -0.001 0.000 0.186 139 N C 1.921 177.349 175.510 -0.136 0.000 1.023 139 N CA 1.501 54.494 53.050 -0.096 0.000 0.852 139 N CB -0.569 37.864 38.487 -0.091 0.000 0.998 139 N HN 0.454 nan 8.380 nan 0.000 0.424 140 A N 1.170 123.862 122.820 -0.214 0.000 1.933 140 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 140 A C 2.332 179.813 177.584 -0.172 0.000 1.175 140 A CA 0.938 52.857 52.037 -0.197 0.000 0.628 140 A CB -0.706 18.229 19.000 -0.109 0.000 0.814 140 A HN 0.225 nan 8.150 nan 0.000 0.444 141 L N -1.118 119.861 121.223 -0.406 0.000 2.291 141 L HA -0.089 4.250 4.340 -0.001 0.000 0.214 141 L C 2.700 179.512 176.870 -0.096 0.000 1.120 141 L CA 0.759 55.293 54.840 -0.511 0.000 0.799 141 L CB -0.207 41.056 42.059 -1.326 0.000 0.925 141 L HN 0.429 nan 8.230 nan 0.000 0.446 142 A N -1.957 120.904 122.820 0.069 0.000 2.218 142 A HA -0.125 4.195 4.320 -0.001 0.000 0.209 142 A C 1.815 179.676 177.584 0.462 0.000 1.168 142 A CA 0.232 52.413 52.037 0.241 0.000 0.804 142 A CB -0.516 18.527 19.000 0.072 0.000 0.834 142 A HN 0.326 nan 8.150 nan 0.000 0.482 143 H N 1.495 120.683 119.070 0.197 0.000 2.292 143 H HA -0.150 4.406 4.556 -0.001 0.000 0.292 143 H C 1.455 176.905 175.328 0.203 0.000 1.100 143 H CA 2.083 58.232 56.048 0.168 0.000 1.238 143 H CB 0.176 29.997 29.762 0.097 0.000 1.355 143 H HN 0.301 nan 8.280 nan 0.000 0.484 144 K N 0.009 120.512 120.400 0.172 0.000 2.439 144 K HA -0.080 4.239 4.320 -0.001 0.000 0.197 144 K C 1.774 178.379 176.600 0.008 0.000 1.041 144 K CA 0.464 56.746 56.287 -0.008 0.000 0.970 144 K CB -0.203 32.264 32.500 -0.055 0.000 0.773 144 K HN 0.463 nan 8.250 nan 0.000 0.479 145 Y N 0.227 120.577 120.300 0.083 0.000 2.439 145 Y HA -0.028 4.522 4.550 -0.001 0.000 0.292 145 Y C 1.554 177.471 175.900 0.028 0.000 1.130 145 Y CA 0.543 58.705 58.100 0.103 0.000 1.254 145 Y CB -0.183 38.395 38.460 0.196 0.000 1.000 145 Y HN 0.114 nan 8.280 nan 0.000 0.554 146 H N 0.000 119.153 119.070 0.138 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.081 56.048 0.056 0.000 1.023 146 H CB 0.000 29.809 29.762 0.078 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496