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 2nto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYYKVGAC SLAPHIILSE AGLPYELEAV DLKAKKTADG GDYFAVNPRG DATA SEQUENCE AVPALEVKPG TVITQNAAIL QYIGDHSDVA AFKPAYGSIE RARLQEALGF DATA SEQUENCE CSDLHAAFSG LFAPNLSEEA RAGVIANINR RLGQLEAMLS DKNAYWLGDD DATA SEQUENCE FTQPDAYASV IIGWGVGQKL DLSAYPKALK LRERVLARPN VQKAFKEEGL DATA SEQUENCE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 K N 2.084 122.484 120.400 0.000 0.000 2.358 2 K HA 0.706 5.026 4.320 -0.000 0.000 0.260 2 K C -1.904 174.635 176.600 -0.102 0.000 0.956 2 K CA -0.663 55.579 56.287 -0.074 0.000 0.834 2 K CB 1.644 34.066 32.500 -0.131 0.000 1.102 2 K HN 0.618 nan 8.250 nan 0.000 0.431 3 L N 5.536 126.683 121.223 -0.127 0.000 2.272 3 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 3 L C -1.575 175.238 176.870 -0.094 0.000 1.032 3 L CA -0.224 54.566 54.840 -0.083 0.000 0.810 3 L CB 0.427 42.395 42.059 -0.152 0.000 1.205 3 L HN 0.548 nan 8.230 nan 0.000 0.422 4 Y N 6.179 126.524 120.300 0.075 0.000 2.336 4 Y HA 0.453 5.003 4.550 -0.000 0.000 0.335 4 Y C -0.289 175.660 175.900 0.081 0.000 1.046 4 Y CA 0.167 58.317 58.100 0.082 0.000 1.198 4 Y CB 0.566 39.104 38.460 0.129 0.000 1.182 4 Y HN 0.619 nan 8.280 nan 0.000 0.502 5 Y N 0.615 120.888 120.300 -0.044 0.000 2.644 5 Y HA 0.708 5.258 4.550 -0.000 0.000 0.338 5 Y C -1.685 174.146 175.900 -0.116 0.000 1.119 5 Y CA -2.022 56.028 58.100 -0.085 0.000 1.060 5 Y CB 1.642 40.041 38.460 -0.102 0.000 1.294 5 Y HN 0.378 nan 8.280 nan 0.000 0.472 6 K N 1.969 122.255 120.400 -0.189 0.000 2.427 6 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 6 K C -1.503 175.093 176.600 -0.006 0.000 0.931 6 K CA -0.779 55.336 56.287 -0.288 0.000 0.793 6 K CB 2.353 34.718 32.500 -0.224 0.000 1.211 6 K HN 0.801 nan 8.250 nan 0.000 0.426 7 V N 3.310 123.220 119.914 -0.006 0.000 2.583 7 V HA 0.009 4.129 4.120 -0.000 0.000 0.302 7 V C 1.524 177.653 176.094 0.058 0.000 1.033 7 V CA 1.832 64.208 62.300 0.127 0.000 1.194 7 V CB 0.049 31.917 31.823 0.076 0.000 0.879 7 V HN 1.147 nan 8.190 nan 0.000 0.482 8 G N 3.223 112.057 108.800 0.057 0.000 2.205 8 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.261 8 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.261 8 G C 0.470 175.505 174.900 0.226 0.000 0.980 8 G CA 0.369 45.511 45.100 0.070 0.000 0.632 8 G HN 1.464 nan 8.290 nan 0.000 0.533 9 A N -0.515 122.398 122.820 0.156 0.000 2.275 9 A HA 0.597 4.917 4.320 -0.000 0.000 0.282 9 A C 2.255 180.052 177.584 0.355 0.000 1.275 9 A CA 0.962 53.118 52.037 0.199 0.000 0.842 9 A CB -0.295 18.704 19.000 -0.001 0.000 1.280 9 A HN 1.664 nan 8.150 nan 0.000 0.508 10 C N -1.063 118.477 119.300 0.400 0.000 2.437 10 C HA 0.007 4.467 4.460 -0.000 0.000 0.283 10 C C 2.496 177.464 174.990 -0.037 0.000 1.424 10 C CA 0.793 59.962 59.018 0.252 0.000 1.782 10 C CB -2.038 25.833 27.740 0.219 0.000 1.833 10 C HN 0.864 nan 8.230 nan 0.000 0.532 11 S N 1.409 117.117 115.700 0.012 0.000 2.465 11 S HA -0.148 4.322 4.470 -0.000 0.000 0.241 11 S C 1.550 176.144 174.600 -0.009 0.000 1.000 11 S CA 1.259 59.456 58.200 -0.005 0.000 0.964 11 S CB -0.734 62.518 63.200 0.087 0.000 0.763 11 S HN 0.588 nan 8.310 nan 0.000 0.512 12 L N 1.850 123.070 121.223 -0.005 0.000 2.191 12 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 12 L C 2.515 179.333 176.870 -0.088 0.000 1.103 12 L CA 1.242 56.045 54.840 -0.061 0.000 0.769 12 L CB -1.335 40.637 42.059 -0.145 0.000 0.908 12 L HN 0.340 nan 8.230 nan 0.000 0.438 13 A N 0.724 123.466 122.820 -0.131 0.000 1.855 13 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 13 A C -0.040 177.455 177.584 -0.149 0.000 1.191 13 A CA 1.665 53.611 52.037 -0.152 0.000 0.613 13 A CB -2.044 16.778 19.000 -0.297 0.000 0.829 13 A HN 0.468 nan 8.150 nan 0.000 0.442 14 P HA -0.189 nan 4.420 nan 0.000 0.218 14 P C 1.305 178.530 177.300 -0.126 0.000 1.149 14 P CA 1.699 64.705 63.100 -0.156 0.000 0.817 14 P CB -0.399 31.212 31.700 -0.149 0.000 0.785 15 H N 0.039 118.969 119.070 -0.234 0.000 2.319 15 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 15 H C 2.094 177.276 175.328 -0.243 0.000 1.092 15 H CA 1.134 57.005 56.048 -0.296 0.000 1.302 15 H CB -0.261 29.333 29.762 -0.279 0.000 1.373 15 H HN -0.015 nan 8.280 nan 0.000 0.497 16 I N 0.527 121.071 120.570 -0.043 0.000 2.226 16 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 16 I C 2.022 178.158 176.117 0.031 0.000 1.100 16 I CA 0.635 61.928 61.300 -0.012 0.000 1.374 16 I CB -0.067 37.974 38.000 0.068 0.000 1.057 16 I HN 0.386 nan 8.210 nan 0.000 0.413 17 I N 0.362 120.913 120.570 -0.033 0.000 2.353 17 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 17 I C 2.514 178.626 176.117 -0.009 0.000 1.119 17 I CA 1.541 62.807 61.300 -0.057 0.000 1.417 17 I CB -1.050 36.793 38.000 -0.261 0.000 1.078 17 I HN 0.236 nan 8.210 nan 0.000 0.421 18 L N 0.000 121.139 121.223 -0.139 0.000 2.013 18 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 18 L C 2.764 179.567 176.870 -0.112 0.000 1.073 18 L CA 1.659 56.345 54.840 -0.256 0.000 0.753 18 L CB -0.591 41.003 42.059 -0.776 0.000 0.890 18 L HN 0.221 nan 8.230 nan 0.000 0.432 19 S N -0.806 114.857 115.700 -0.061 0.000 2.368 19 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 19 S C 1.901 176.602 174.600 0.167 0.000 1.030 19 S CA 1.127 59.427 58.200 0.166 0.000 0.999 19 S CB -0.106 63.177 63.200 0.139 0.000 0.844 19 S HN 0.366 nan 8.310 nan 0.000 0.459 20 E N 0.866 121.173 120.200 0.179 0.000 2.150 20 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 20 E C 2.181 178.926 176.600 0.241 0.000 0.985 20 E CA 1.006 57.551 56.400 0.242 0.000 0.814 20 E CB -0.354 29.620 29.700 0.458 0.000 0.752 20 E HN 0.599 nan 8.360 nan 0.000 0.466 21 A N 0.107 123.087 122.820 0.267 0.000 2.067 21 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 21 A C 1.994 179.661 177.584 0.139 0.000 1.156 21 A CA 1.443 53.610 52.037 0.216 0.000 0.683 21 A CB -0.338 18.803 19.000 0.234 0.000 0.808 21 A HN 0.327 nan 8.150 nan 0.000 0.455 22 G N -1.111 107.783 108.800 0.157 0.000 2.212 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.266 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.266 22 G C 0.353 175.339 174.900 0.143 0.000 0.978 22 G CA 0.080 45.264 45.100 0.139 0.000 0.632 22 G HN 0.876 nan 8.290 nan 0.000 0.537 23 L N 1.328 122.648 121.223 0.161 0.000 4.565 23 L HA -0.104 4.236 4.340 -0.000 0.000 0.564 23 L C -1.109 175.917 176.870 0.260 0.000 0.938 23 L CA 0.456 55.427 54.840 0.219 0.000 0.497 23 L CB -0.520 41.685 42.059 0.244 0.000 0.561 23 L HN 0.256 nan 8.230 nan 0.000 1.123 24 P HA 0.154 nan 4.420 nan 0.000 0.271 24 P C -1.104 176.286 177.300 0.149 0.000 1.226 24 P CA 0.180 63.315 63.100 0.059 0.000 0.765 24 P CB 0.574 32.287 31.700 0.022 0.000 0.835 25 Y N -0.583 119.711 120.300 -0.009 0.000 2.655 25 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 25 Y C -0.541 175.321 175.900 -0.063 0.000 1.154 25 Y CA -1.438 56.641 58.100 -0.035 0.000 1.055 25 Y CB 1.091 39.526 38.460 -0.041 0.000 1.295 25 Y HN 0.212 nan 8.280 nan 0.000 0.465 26 E N 0.954 121.185 120.200 0.052 0.000 2.299 26 E HA 0.749 5.099 4.350 -0.000 0.000 0.260 26 E C -1.628 174.958 176.600 -0.022 0.000 0.944 26 E CA -0.922 55.451 56.400 -0.046 0.000 0.815 26 E CB 2.651 32.309 29.700 -0.070 0.000 1.252 26 E HN 0.610 nan 8.360 nan 0.000 0.418 27 L N 1.119 122.296 121.223 -0.077 0.000 2.408 27 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 27 L C -0.843 176.019 176.870 -0.015 0.000 0.986 27 L CA -0.718 54.072 54.840 -0.083 0.000 0.820 27 L CB 1.760 43.720 42.059 -0.165 0.000 1.303 27 L HN 0.332 nan 8.230 nan 0.000 0.411 28 E N 2.700 122.899 120.200 -0.001 0.000 2.279 28 E HA 0.429 4.779 4.350 -0.000 0.000 0.252 28 E C -0.840 175.699 176.600 -0.101 0.000 0.894 28 E CA -0.479 55.856 56.400 -0.109 0.000 0.785 28 E CB 2.333 31.746 29.700 -0.477 0.000 1.237 28 E HN 0.642 nan 8.360 nan 0.000 0.418 29 A N 2.674 125.355 122.820 -0.233 0.000 2.440 29 A HA 0.405 4.725 4.320 -0.000 0.000 0.251 29 A C 0.124 177.473 177.584 -0.392 0.000 1.089 29 A CA -0.299 51.339 52.037 -0.665 0.000 0.779 29 A CB 0.518 19.188 19.000 -0.550 0.000 1.022 29 A HN 0.318 nan 8.150 nan 0.000 0.492 30 V N 3.189 122.819 119.914 -0.474 0.000 2.417 30 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 30 V C -0.051 175.826 176.094 -0.362 0.000 1.024 30 V CA -0.707 61.331 62.300 -0.436 0.000 0.861 30 V CB 1.691 33.075 31.823 -0.733 0.000 0.985 30 V HN 0.945 nan 8.190 nan 0.000 0.436 31 D N 3.887 124.127 120.400 -0.265 0.000 2.367 31 D HA 0.050 4.690 4.640 -0.000 0.000 0.255 31 D C 0.701 176.869 176.300 -0.220 0.000 1.300 31 D CA -0.114 53.766 54.000 -0.200 0.000 0.959 31 D CB 1.248 41.971 40.800 -0.129 0.000 1.064 31 D HN 0.356 nan 8.370 nan 0.000 0.509 32 L N 4.895 125.983 121.223 -0.225 0.000 2.156 32 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 32 L C 2.241 179.030 176.870 -0.135 0.000 1.095 32 L CA 1.392 56.105 54.840 -0.211 0.000 0.770 32 L CB -0.182 41.759 42.059 -0.196 0.000 0.914 32 L HN 0.321 nan 8.230 nan 0.000 0.439 33 K N -0.862 119.478 120.400 -0.101 0.000 1.985 33 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 33 K C 1.858 178.437 176.600 -0.035 0.000 1.047 33 K CA 1.516 57.770 56.287 -0.056 0.000 0.932 33 K CB -0.365 32.108 32.500 -0.045 0.000 0.716 33 K HN 0.324 nan 8.250 nan 0.000 0.439 34 A N 1.077 123.871 122.820 -0.043 0.000 2.208 34 A HA -0.023 4.297 4.320 -0.000 0.000 0.209 34 A C 0.143 177.713 177.584 -0.023 0.000 1.161 34 A CA 0.316 52.344 52.037 -0.016 0.000 0.782 34 A CB -0.135 18.854 19.000 -0.017 0.000 0.816 34 A HN 0.295 nan 8.150 nan 0.000 0.477 35 K N -0.629 119.712 120.400 -0.097 0.000 3.419 35 K HA -0.160 4.160 4.320 -0.000 0.000 0.272 35 K C -0.757 175.800 176.600 -0.072 0.000 0.973 35 K CA 1.118 57.298 56.287 -0.177 0.000 0.749 35 K CB -1.407 30.834 32.500 -0.432 0.000 1.403 35 K HN 0.661 nan 8.250 nan 0.000 0.456 36 K N 0.134 120.490 120.400 -0.072 0.000 2.371 36 K HA 0.352 4.671 4.320 -0.000 0.000 0.251 36 K C 0.252 176.826 176.600 -0.044 0.000 0.934 36 K CA -0.696 55.579 56.287 -0.020 0.000 0.798 36 K CB 1.726 34.215 32.500 -0.018 0.000 1.204 36 K HN 0.274 nan 8.250 nan 0.000 0.427 37 T N -1.237 113.337 114.554 0.033 0.000 2.726 37 T HA 0.181 4.531 4.350 -0.000 0.000 0.294 37 T C 1.397 176.100 174.700 0.005 0.000 1.013 37 T CA -0.227 61.903 62.100 0.050 0.000 0.996 37 T CB 1.061 70.026 68.868 0.161 0.000 1.016 37 T HN 0.598 nan 8.240 nan 0.000 0.529 38 A N 0.952 123.772 122.820 -0.001 0.000 1.972 38 A HA -0.058 4.261 4.320 -0.000 0.000 0.219 38 A C 1.804 179.386 177.584 -0.003 0.000 1.169 38 A CA 1.572 53.597 52.037 -0.021 0.000 0.635 38 A CB -1.032 17.951 19.000 -0.028 0.000 0.810 38 A HN 0.964 nan 8.150 nan 0.000 0.446 39 D N -1.840 118.570 120.400 0.016 0.000 2.324 39 D HA 0.279 4.919 4.640 -0.000 0.000 0.235 39 D C 1.095 177.406 176.300 0.018 0.000 1.095 39 D CA 0.779 54.790 54.000 0.017 0.000 0.871 39 D CB -0.747 40.069 40.800 0.026 0.000 0.906 39 D HN 0.745 nan 8.370 nan 0.000 0.522 40 G N -1.053 107.756 108.800 0.015 0.000 2.159 40 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.256 40 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.256 40 G C 0.649 175.564 174.900 0.026 0.000 0.977 40 G CA 0.052 45.160 45.100 0.014 0.000 0.652 40 G HN 0.810 nan 8.290 nan 0.000 0.531 41 G N -0.537 108.286 108.800 0.038 0.000 2.616 41 G HA2 0.450 4.410 3.960 -0.000 0.000 0.268 41 G HA3 0.450 4.410 3.960 -0.000 0.000 0.268 41 G C -0.349 174.586 174.900 0.058 0.000 1.213 41 G CA 0.384 45.513 45.100 0.047 0.000 0.926 41 G HN 0.354 nan 8.290 nan 0.000 0.523 42 D N -0.835 119.602 120.400 0.061 0.000 2.352 42 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 42 D C 0.759 177.096 176.300 0.062 0.000 1.224 42 D CA -0.561 53.488 54.000 0.082 0.000 0.879 42 D CB 0.506 41.366 40.800 0.100 0.000 1.057 42 D HN 0.283 nan 8.370 nan 0.000 0.491 43 Y N 4.297 124.524 120.300 -0.121 0.000 2.384 43 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 43 Y C 1.220 176.977 175.900 -0.238 0.000 1.152 43 Y CA 1.297 59.258 58.100 -0.232 0.000 1.258 43 Y CB -0.394 37.876 38.460 -0.317 0.000 0.979 43 Y HN 0.506 nan 8.280 nan 0.000 0.549 44 F N -0.642 119.201 119.950 -0.178 0.000 2.333 44 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 44 F C 2.446 178.089 175.800 -0.263 0.000 1.083 44 F CA 0.761 58.619 58.000 -0.237 0.000 1.395 44 F CB -0.425 38.509 39.000 -0.109 0.000 1.056 44 F HN 0.146 nan 8.300 nan 0.000 0.529 45 A N -0.531 122.254 122.820 -0.059 0.000 2.014 45 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 45 A C 2.195 179.657 177.584 -0.204 0.000 1.163 45 A CA 1.351 53.332 52.037 -0.094 0.000 0.652 45 A CB -0.782 18.189 19.000 -0.048 0.000 0.808 45 A HN 0.180 nan 8.150 nan 0.000 0.449 46 V N 0.104 119.784 119.914 -0.390 0.000 2.331 46 V HA -0.002 4.118 4.120 -0.000 0.000 0.242 46 V C 0.787 176.545 176.094 -0.561 0.000 1.034 46 V CA 1.553 63.531 62.300 -0.536 0.000 1.027 46 V CB -0.551 30.766 31.823 -0.843 0.000 0.667 46 V HN 0.636 nan 8.190 nan 0.000 0.457 47 N N -0.067 118.150 118.700 -0.806 0.000 2.573 47 N HA 0.304 5.044 4.740 -0.000 0.000 0.262 47 N C -2.330 172.999 175.510 -0.303 0.000 1.029 47 N CA -2.098 50.639 53.050 -0.521 0.000 0.882 47 N CB 2.054 40.224 38.487 -0.529 0.000 1.204 47 N HN -0.049 nan 8.380 nan 0.000 0.519 48 P HA -0.043 nan 4.420 nan 0.000 0.221 48 P C 0.811 178.219 177.300 0.181 0.000 1.145 48 P CA 0.976 64.124 63.100 0.080 0.000 0.795 48 P CB 0.411 32.107 31.700 -0.006 0.000 0.775 49 R N -1.406 119.137 120.500 0.072 0.000 2.235 49 R HA 0.138 4.477 4.340 -0.000 0.000 0.213 49 R C 1.584 177.976 176.300 0.153 0.000 1.059 49 R CA 1.015 57.179 56.100 0.106 0.000 0.997 49 R CB -0.899 29.429 30.300 0.046 0.000 0.884 49 R HN 0.163 nan 8.270 nan 0.000 0.462 50 G N -0.914 107.904 108.800 0.030 0.000 2.143 50 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 50 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 50 G C -0.022 174.923 174.900 0.074 0.000 0.991 50 G CA 0.159 45.166 45.100 -0.154 0.000 0.689 50 G HN 0.564 nan 8.290 nan 0.000 0.522 51 A N -1.052 121.851 122.820 0.139 0.000 2.330 51 A HA 0.992 5.311 4.320 -0.000 0.000 0.329 51 A C 0.371 178.073 177.584 0.198 0.000 1.135 51 A CA -0.021 52.093 52.037 0.128 0.000 0.817 51 A CB 1.906 20.952 19.000 0.076 0.000 1.269 51 A HN 1.833 nan 8.150 nan 0.000 0.469 52 V N -0.885 119.072 119.914 0.073 0.000 2.713 52 V HA 0.803 4.923 4.120 -0.000 0.000 0.307 52 V C -2.552 173.555 176.094 0.022 0.000 1.052 52 V CA -2.058 60.277 62.300 0.058 0.000 0.967 52 V CB 1.222 33.030 31.823 -0.025 0.000 1.019 52 V HN 0.801 nan 8.190 nan 0.000 0.459 53 P HA 0.616 nan 4.420 nan 0.000 0.276 53 P C -0.755 176.597 177.300 0.086 0.000 1.252 53 P CA -0.256 62.874 63.100 0.050 0.000 0.802 53 P CB 1.646 33.338 31.700 -0.014 0.000 1.035 54 A N 1.325 124.245 122.820 0.165 0.000 2.475 54 A HA 0.663 4.983 4.320 -0.000 0.000 0.301 54 A C -1.670 176.038 177.584 0.207 0.000 1.059 54 A CA -0.643 51.475 52.037 0.135 0.000 0.710 54 A CB 1.349 20.391 19.000 0.069 0.000 1.288 54 A HN 0.502 nan 8.150 nan 0.000 0.408 55 L N 0.936 122.219 121.223 0.100 0.000 2.372 55 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 55 L C -0.158 176.734 176.870 0.038 0.000 0.989 55 L CA -0.055 54.825 54.840 0.067 0.000 0.841 55 L CB 1.600 43.643 42.059 -0.027 0.000 1.225 55 L HN 0.797 nan 8.230 nan 0.000 0.414 56 E N 3.530 123.798 120.200 0.115 0.000 2.166 56 E HA 0.136 4.486 4.350 -0.000 0.000 0.279 56 E C 0.305 176.893 176.600 -0.020 0.000 1.095 56 E CA -0.208 56.228 56.400 0.061 0.000 0.888 56 E CB 1.088 30.874 29.700 0.144 0.000 1.041 56 E HN 0.693 nan 8.360 nan 0.000 0.414 57 V N 5.125 124.980 119.914 -0.098 0.000 2.407 57 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 57 V C 0.620 176.687 176.094 -0.044 0.000 1.041 57 V CA 1.657 63.881 62.300 -0.127 0.000 1.040 57 V CB -0.565 31.082 31.823 -0.294 0.000 0.671 57 V HN 0.704 nan 8.190 nan 0.000 0.455 58 K N -1.308 119.071 120.400 -0.035 0.000 2.579 58 K HA 0.428 4.748 4.320 -0.000 0.000 0.284 58 K C -3.331 173.268 176.600 -0.002 0.000 0.990 58 K CA -2.044 54.239 56.287 -0.007 0.000 0.880 58 K CB 1.151 33.650 32.500 -0.002 0.000 1.488 58 K HN -0.238 nan 8.250 nan 0.000 0.425 59 P HA -0.028 nan 4.420 nan 0.000 0.260 59 P C 0.587 177.887 177.300 0.001 0.000 1.172 59 P CA 1.959 65.066 63.100 0.011 0.000 0.760 59 P CB 0.287 31.994 31.700 0.012 0.000 0.773 60 G N 2.144 110.943 108.800 -0.002 0.000 2.217 60 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 60 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 60 G C 0.168 175.051 174.900 -0.028 0.000 0.990 60 G CA 0.084 45.176 45.100 -0.014 0.000 0.627 60 G HN 0.588 nan 8.290 nan 0.000 0.522 61 T N 1.109 115.642 114.554 -0.035 0.000 2.912 61 T HA 0.574 4.924 4.350 -0.000 0.000 0.326 61 T C -0.389 174.263 174.700 -0.079 0.000 1.080 61 T CA -0.268 61.795 62.100 -0.062 0.000 1.000 61 T CB 2.181 71.006 68.868 -0.071 0.000 1.008 61 T HN 0.528 nan 8.240 nan 0.000 0.473 62 V N 5.255 125.121 119.914 -0.081 0.000 2.409 62 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 62 V C -0.342 175.688 176.094 -0.106 0.000 1.020 62 V CA -0.985 61.267 62.300 -0.080 0.000 0.848 62 V CB 1.560 33.332 31.823 -0.084 0.000 0.990 62 V HN 0.698 nan 8.190 nan 0.000 0.430 63 I N 4.570 125.065 120.570 -0.125 0.000 2.392 63 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 63 I C 0.627 176.697 176.117 -0.078 0.000 0.985 63 I CA 0.063 61.289 61.300 -0.123 0.000 1.221 63 I CB 1.825 39.709 38.000 -0.193 0.000 1.366 63 I HN 0.802 nan 8.210 nan 0.000 0.467 64 T N 3.256 117.772 114.554 -0.063 0.000 2.940 64 T HA 0.649 4.999 4.350 -0.000 0.000 0.288 64 T C -0.721 173.959 174.700 -0.033 0.000 1.045 64 T CA -0.567 61.508 62.100 -0.043 0.000 1.018 64 T CB 2.231 71.070 68.868 -0.048 0.000 1.151 64 T HN 0.483 nan 8.240 nan 0.000 0.529 65 Q N 0.916 120.700 119.800 -0.027 0.000 2.892 65 Q HA -0.111 4.229 4.340 -0.000 0.000 0.141 65 Q C 0.159 176.132 176.000 -0.045 0.000 1.497 65 Q CA -0.123 55.666 55.803 -0.024 0.000 0.364 65 Q CB -0.928 27.806 28.738 -0.005 0.000 0.582 65 Q HN 0.911 nan 8.270 nan 0.000 0.321 66 N N 1.336 119.991 118.700 -0.075 0.000 2.104 66 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 66 N C 1.578 177.039 175.510 -0.082 0.000 1.024 66 N CA 1.853 54.814 53.050 -0.148 0.000 0.853 66 N CB -0.036 38.250 38.487 -0.335 0.000 1.008 66 N HN 0.674 nan 8.380 nan 0.000 0.424 67 A N 0.558 123.374 122.820 -0.006 0.000 1.940 67 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 67 A C 2.333 179.914 177.584 -0.005 0.000 1.176 67 A CA 2.081 54.122 52.037 0.007 0.000 0.631 67 A CB -0.760 18.256 19.000 0.028 0.000 0.814 67 A HN 0.363 nan 8.150 nan 0.000 0.446 68 A N -0.341 122.479 122.820 0.001 0.000 1.897 68 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 68 A C 2.117 179.726 177.584 0.042 0.000 1.181 68 A CA 1.300 53.350 52.037 0.023 0.000 0.620 68 A CB -0.499 18.507 19.000 0.010 0.000 0.821 68 A HN 0.470 nan 8.150 nan 0.000 0.443 69 I N -0.310 120.259 120.570 -0.001 0.000 2.202 69 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 69 I C 2.330 178.453 176.117 0.010 0.000 1.091 69 I CA 1.067 62.368 61.300 0.002 0.000 1.368 69 I CB -0.296 37.674 38.000 -0.050 0.000 1.058 69 I HN 0.271 nan 8.210 nan 0.000 0.410 70 L N -0.078 121.111 121.223 -0.057 0.000 2.093 70 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 70 L C 2.520 179.341 176.870 -0.082 0.000 1.085 70 L CA 1.427 56.199 54.840 -0.113 0.000 0.755 70 L CB -0.465 41.496 42.059 -0.163 0.000 0.904 70 L HN 0.309 nan 8.230 nan 0.000 0.435 71 Q N -1.680 118.107 119.800 -0.022 0.000 2.245 71 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 71 Q C 1.964 178.005 176.000 0.067 0.000 0.955 71 Q CA 1.016 56.819 55.803 0.000 0.000 0.870 71 Q CB -0.049 28.691 28.738 0.003 0.000 0.945 71 Q HN 0.435 nan 8.270 nan 0.000 0.461 72 Y N 1.208 121.520 120.300 0.020 0.000 2.145 72 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 72 Y C 1.828 177.804 175.900 0.126 0.000 1.145 72 Y CA 1.475 59.627 58.100 0.087 0.000 1.148 72 Y CB -0.039 38.432 38.460 0.018 0.000 0.981 72 Y HN -0.002 nan 8.280 nan 0.000 0.507 73 I N -0.183 120.488 120.570 0.168 0.000 2.163 73 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 73 I C 2.672 178.835 176.117 0.077 0.000 1.085 73 I CA 1.584 62.944 61.300 0.100 0.000 1.347 73 I CB -1.041 36.982 38.000 0.039 0.000 1.044 73 I HN 0.375 nan 8.210 nan 0.000 0.408 74 G N 0.531 109.358 108.800 0.044 0.000 2.421 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 74 G C 1.228 176.171 174.900 0.072 0.000 1.171 74 G CA 0.986 46.158 45.100 0.119 0.000 0.775 74 G HN 0.318 nan 8.290 nan 0.000 0.543 75 D N 0.102 120.490 120.400 -0.020 0.000 2.264 75 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 75 D C 1.334 177.454 176.300 -0.299 0.000 0.966 75 D CA 0.727 54.645 54.000 -0.137 0.000 0.864 75 D CB -0.231 40.468 40.800 -0.168 0.000 0.933 75 D HN 0.459 nan 8.370 nan 0.000 0.499 76 H N -0.398 118.551 119.070 -0.202 0.000 2.505 76 H HA 0.208 4.763 4.556 -0.000 0.000 0.286 76 H C 0.735 176.033 175.328 -0.050 0.000 1.072 76 H CA -0.123 55.827 56.048 -0.164 0.000 1.141 76 H CB 0.594 30.192 29.762 -0.273 0.000 1.550 76 H HN 0.054 nan 8.280 nan 0.000 0.547 77 S N -0.282 115.455 115.700 0.062 0.000 2.758 77 S HA 0.160 4.630 4.470 -0.000 0.000 0.292 77 S C 0.566 175.173 174.600 0.010 0.000 1.131 77 S CA -0.741 57.503 58.200 0.073 0.000 0.997 77 S CB 2.041 65.333 63.200 0.154 0.000 1.111 77 S HN 0.018 nan 8.310 nan 0.000 0.552 78 D N 0.200 120.594 120.400 -0.010 0.000 2.363 78 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 78 D C -0.336 175.909 176.300 -0.093 0.000 1.093 78 D CA 0.166 54.140 54.000 -0.043 0.000 0.837 78 D CB 0.366 41.146 40.800 -0.033 0.000 0.948 78 D HN 0.288 nan 8.370 nan 0.000 0.507 79 V N 1.977 121.800 119.914 -0.151 0.000 2.372 79 V HA 0.211 4.330 4.120 -0.000 0.000 0.261 79 V C 1.573 177.530 176.094 -0.229 0.000 1.055 79 V CA -0.271 61.828 62.300 -0.335 0.000 0.930 79 V CB 0.808 32.108 31.823 -0.872 0.000 1.031 79 V HN 0.068 nan 8.190 nan 0.000 0.479 80 A N 4.965 127.695 122.820 -0.151 0.000 1.940 80 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 80 A C 2.318 179.875 177.584 -0.044 0.000 1.176 80 A CA 1.980 53.974 52.037 -0.073 0.000 0.631 80 A CB -0.332 18.637 19.000 -0.052 0.000 0.814 80 A HN 1.031 nan 8.150 nan 0.000 0.446 81 A N -1.278 121.496 122.820 -0.077 0.000 2.015 81 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 81 A C 1.914 179.587 177.584 0.148 0.000 1.163 81 A CA 1.038 53.077 52.037 0.004 0.000 0.646 81 A CB -0.732 18.262 19.000 -0.011 0.000 0.806 81 A HN 0.606 nan 8.150 nan 0.000 0.448 82 F N -0.186 119.718 119.950 -0.076 0.000 2.661 82 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 82 F C 1.053 176.803 175.800 -0.082 0.000 1.137 82 F CA 0.670 58.615 58.000 -0.093 0.000 1.454 82 F CB 0.249 39.206 39.000 -0.072 0.000 1.103 82 F HN 0.281 nan 8.300 nan 0.000 0.577 83 K N 0.384 120.847 120.400 0.104 0.000 3.207 83 K HA 0.307 4.627 4.320 -0.000 0.000 0.166 83 K C -3.106 173.497 176.600 0.006 0.000 1.079 83 K CA -1.556 54.750 56.287 0.030 0.000 0.818 83 K CB 0.249 32.754 32.500 0.010 0.000 0.967 83 K HN -0.162 nan 8.250 nan 0.000 0.594 84 P HA 0.005 nan 4.420 nan 0.000 0.270 84 P C -0.187 177.107 177.300 -0.010 0.000 1.223 84 P CA -0.166 62.922 63.100 -0.020 0.000 0.785 84 P CB 0.751 32.410 31.700 -0.069 0.000 0.923 85 A N 2.650 125.512 122.820 0.070 0.000 2.425 85 A HA 0.454 4.774 4.320 -0.000 0.000 0.249 85 A C 0.530 178.068 177.584 -0.076 0.000 1.084 85 A CA 0.529 52.711 52.037 0.240 0.000 0.781 85 A CB -0.916 18.473 19.000 0.648 0.000 1.019 85 A HN 0.860 nan 8.150 nan 0.000 0.490 86 Y N -0.412 119.877 120.300 -0.018 0.000 2.862 86 Y HA -0.244 4.306 4.550 -0.000 0.000 0.468 86 Y C 0.442 176.335 175.900 -0.011 0.000 1.189 86 Y CA 0.438 58.529 58.100 -0.014 0.000 2.575 86 Y CB -1.738 36.714 38.460 -0.013 0.000 1.205 86 Y HN 1.717 nan 8.280 nan 0.000 0.623 87 G N 1.820 110.405 108.800 -0.359 0.000 3.113 87 G HA2 0.581 4.541 3.960 -0.000 0.000 0.301 87 G HA3 0.581 4.541 3.960 -0.000 0.000 0.301 87 G C -0.549 173.477 174.900 -1.457 0.000 1.606 87 G CA -0.158 44.515 45.100 -0.712 0.000 1.060 87 G HN 1.270 nan 8.290 nan 0.000 0.540 88 S N 2.381 115.916 115.700 -3.609 0.000 2.571 88 S HA -0.039 4.431 4.470 -0.000 0.000 0.298 88 S C 1.667 175.973 174.600 -0.490 0.000 1.280 88 S CA -0.476 57.020 58.200 -1.174 0.000 1.052 88 S CB 0.704 63.599 63.200 -0.508 0.000 0.799 88 S HN 0.338 nan 8.310 nan 0.000 0.501 89 I N 1.907 122.361 120.570 -0.192 0.000 2.381 89 I HA -0.182 3.988 4.170 -0.000 0.000 0.255 89 I C 2.369 178.403 176.117 -0.138 0.000 1.140 89 I CA 1.583 62.808 61.300 -0.126 0.000 1.404 89 I CB -1.771 36.198 38.000 -0.052 0.000 1.075 89 I HN 0.747 nan 8.210 nan 0.000 0.433 90 E N 0.345 120.460 120.200 -0.142 0.000 2.085 90 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 90 E C 2.255 178.765 176.600 -0.150 0.000 0.994 90 E CA 1.227 57.555 56.400 -0.119 0.000 0.801 90 E CB -0.216 29.433 29.700 -0.085 0.000 0.743 90 E HN 0.230 nan 8.360 nan 0.000 0.453 91 R N 0.753 121.127 120.500 -0.210 0.000 2.081 91 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 91 R C 1.964 178.167 176.300 -0.161 0.000 1.131 91 R CA 1.715 57.700 56.100 -0.191 0.000 0.960 91 R CB -0.796 29.354 30.300 -0.250 0.000 0.856 91 R HN 0.174 nan 8.270 nan 0.000 0.436 92 A N 0.747 123.468 122.820 -0.165 0.000 1.902 92 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 92 A C 2.071 179.585 177.584 -0.116 0.000 1.181 92 A CA 1.395 53.360 52.037 -0.120 0.000 0.623 92 A CB -0.423 18.515 19.000 -0.103 0.000 0.818 92 A HN 0.204 nan 8.150 nan 0.000 0.443 93 R N -0.573 119.850 120.500 -0.127 0.000 2.092 93 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 93 R C 2.139 178.311 176.300 -0.213 0.000 1.119 93 R CA 1.069 57.082 56.100 -0.145 0.000 0.970 93 R CB -1.292 28.935 30.300 -0.122 0.000 0.864 93 R HN 0.641 nan 8.270 nan 0.000 0.440 94 L N 1.127 122.231 121.223 -0.197 0.000 2.012 94 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 94 L C 2.240 178.982 176.870 -0.213 0.000 1.073 94 L CA 1.645 56.349 54.840 -0.226 0.000 0.748 94 L CB -0.158 41.801 42.059 -0.167 0.000 0.891 94 L HN 0.238 nan 8.230 nan 0.000 0.431 95 Q N -0.804 118.908 119.800 -0.148 0.000 2.167 95 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 95 Q C 1.969 177.915 176.000 -0.090 0.000 0.970 95 Q CA 1.583 57.324 55.803 -0.102 0.000 0.855 95 Q CB -0.033 28.663 28.738 -0.071 0.000 0.911 95 Q HN 0.571 nan 8.270 nan 0.000 0.438 96 E N 0.709 120.845 120.200 -0.106 0.000 2.047 96 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 96 E C 1.907 178.462 176.600 -0.076 0.000 0.987 96 E CA 1.006 57.367 56.400 -0.066 0.000 0.799 96 E CB -0.061 29.598 29.700 -0.069 0.000 0.752 96 E HN 0.322 nan 8.360 nan 0.000 0.449 97 A N 1.121 123.774 122.820 -0.278 0.000 1.902 97 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 97 A C 2.228 179.638 177.584 -0.290 0.000 1.181 97 A CA 1.118 52.825 52.037 -0.551 0.000 0.623 97 A CB -0.623 17.508 19.000 -1.448 0.000 0.818 97 A HN 0.324 nan 8.150 nan 0.000 0.443 98 L N -0.800 120.300 121.223 -0.205 0.000 2.056 98 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 98 L C 2.859 179.734 176.870 0.008 0.000 1.078 98 L CA 1.028 55.835 54.840 -0.055 0.000 0.749 98 L CB -0.865 41.182 42.059 -0.019 0.000 0.901 98 L HN 0.491 nan 8.230 nan 0.000 0.433 99 G N -0.238 108.576 108.800 0.023 0.000 2.440 99 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 99 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 99 G C 1.484 176.443 174.900 0.099 0.000 1.154 99 G CA 0.675 45.813 45.100 0.062 0.000 0.767 99 G HN 0.301 nan 8.290 nan 0.000 0.552 100 F N 1.028 120.986 119.950 0.013 0.000 2.293 100 F HA -0.017 4.510 4.527 0.000 0.000 0.300 100 F C 2.595 178.421 175.800 0.044 0.000 1.086 100 F CA 0.602 58.644 58.000 0.069 0.000 1.375 100 F CB -0.287 38.809 39.000 0.160 0.000 1.045 100 F HN 0.187 nan 8.300 nan 0.000 0.516 101 C N -0.838 118.407 119.300 -0.091 0.000 2.422 101 C HA -0.152 4.308 4.460 -0.000 0.000 0.279 101 C C 3.191 177.920 174.990 -0.436 0.000 1.305 101 C CA 1.519 60.275 59.018 -0.437 0.000 1.757 101 C CB -1.412 25.807 27.740 -0.869 0.000 1.962 101 C HN 0.609 nan 8.230 nan 0.000 0.499 102 S N 0.440 116.029 115.700 -0.185 0.000 2.383 102 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 102 S C 1.501 176.104 174.600 0.004 0.000 1.026 102 S CA 1.585 59.792 58.200 0.012 0.000 0.981 102 S CB -0.372 62.876 63.200 0.079 0.000 0.818 102 S HN 0.551 nan 8.310 nan 0.000 0.472 103 D N 1.304 121.621 120.400 -0.139 0.000 2.117 103 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 103 D C 1.947 178.112 176.300 -0.225 0.000 0.987 103 D CA 0.881 54.768 54.000 -0.189 0.000 0.829 103 D CB -0.445 40.180 40.800 -0.292 0.000 0.961 103 D HN 0.360 nan 8.370 nan 0.000 0.460 104 L N 0.029 121.019 121.223 -0.388 0.000 2.017 104 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 104 L C 2.472 179.451 176.870 0.181 0.000 1.073 104 L CA 1.304 56.047 54.840 -0.162 0.000 0.745 104 L CB -0.372 41.545 42.059 -0.237 0.000 0.894 104 L HN 0.150 nan 8.230 nan 0.000 0.432 105 H N -0.239 118.878 119.070 0.078 0.000 2.319 105 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 105 H C 2.092 177.595 175.328 0.293 0.000 1.092 105 H CA 1.727 57.967 56.048 0.321 0.000 1.302 105 H CB -0.050 29.895 29.762 0.305 0.000 1.373 105 H HN 0.295 nan 8.280 nan 0.000 0.497 106 A N 0.938 123.806 122.820 0.080 0.000 1.940 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 106 A C 2.625 180.204 177.584 -0.007 0.000 1.176 106 A CA 1.982 54.015 52.037 -0.005 0.000 0.631 106 A CB -1.412 17.619 19.000 0.051 0.000 0.814 106 A HN 0.681 nan 8.150 nan 0.000 0.446 107 A N -1.285 121.553 122.820 0.030 0.000 1.855 107 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 107 A C 1.974 179.549 177.584 -0.014 0.000 1.191 107 A CA 1.428 53.454 52.037 -0.018 0.000 0.613 107 A CB -0.758 18.205 19.000 -0.062 0.000 0.829 107 A HN 0.455 nan 8.150 nan 0.000 0.442 108 F N 1.384 121.365 119.950 0.051 0.000 2.171 108 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 108 F C 2.959 178.818 175.800 0.097 0.000 1.090 108 F CA 1.748 59.833 58.000 0.141 0.000 1.293 108 F CB -0.163 39.095 39.000 0.430 0.000 1.013 108 F HN 0.363 nan 8.300 nan 0.000 0.486 109 S N -0.403 115.391 115.700 0.157 0.000 2.419 109 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 109 S C 2.355 177.004 174.600 0.082 0.000 1.016 109 S CA 1.004 59.248 58.200 0.074 0.000 0.974 109 S CB -1.279 61.793 63.200 -0.213 0.000 0.786 109 S HN 0.354 nan 8.310 nan 0.000 0.492 110 G N 1.427 110.229 108.800 0.004 0.000 2.448 110 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 110 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 110 G C 1.239 176.085 174.900 -0.090 0.000 1.127 110 G CA 0.748 45.826 45.100 -0.036 0.000 0.766 110 G HN 0.477 nan 8.290 nan 0.000 0.552 111 L N -0.516 120.595 121.223 -0.187 0.000 2.362 111 L HA 0.230 4.570 4.340 -0.000 0.000 0.219 111 L C 1.361 177.890 176.870 -0.568 0.000 1.134 111 L CA 0.995 55.574 54.840 -0.435 0.000 0.807 111 L CB -0.381 41.275 42.059 -0.672 0.000 0.927 111 L HN 0.248 nan 8.230 nan 0.000 0.447 112 F N -1.228 118.687 119.950 -0.058 0.000 2.661 112 F HA 0.441 4.968 4.527 -0.000 0.000 0.306 112 F C 1.272 177.037 175.800 -0.058 0.000 1.094 112 F CA -0.377 57.581 58.000 -0.071 0.000 1.254 112 F CB -0.719 38.207 39.000 -0.123 0.000 1.040 112 F HN -0.105 nan 8.300 nan 0.000 0.562 113 A N 2.136 124.994 122.820 0.062 0.000 2.483 113 A HA 0.405 4.725 4.320 -0.000 0.000 0.238 113 A C -2.021 175.577 177.584 0.023 0.000 1.070 113 A CA -0.952 51.107 52.037 0.036 0.000 0.770 113 A CB -0.518 18.488 19.000 0.009 0.000 1.008 113 A HN -0.010 nan 8.150 nan 0.000 0.497 114 P HA 0.226 nan 4.420 nan 0.000 0.274 114 P C -0.554 176.749 177.300 0.005 0.000 1.231 114 P CA -0.356 62.754 63.100 0.016 0.000 0.790 114 P CB 0.163 31.874 31.700 0.017 0.000 0.951 115 N N -1.263 117.437 118.700 0.001 0.000 2.714 115 N HA -0.200 4.540 4.740 -0.000 0.000 0.252 115 N C -0.511 174.993 175.510 -0.010 0.000 1.014 115 N CA 0.456 53.504 53.050 -0.004 0.000 0.735 115 N CB -1.841 36.646 38.487 -0.001 0.000 0.924 115 N HN 0.365 nan 8.380 nan 0.000 0.540 116 L N 0.686 121.898 121.223 -0.017 0.000 2.385 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 116 L C 0.693 177.546 176.870 -0.028 0.000 1.106 116 L CA -0.294 54.529 54.840 -0.028 0.000 0.856 116 L CB 0.340 42.371 42.059 -0.047 0.000 1.186 116 L HN 0.335 nan 8.230 nan 0.000 0.453 117 S N 2.533 118.218 115.700 -0.024 0.000 2.584 117 S HA 0.103 4.573 4.470 -0.000 0.000 0.270 117 S C 0.955 175.538 174.600 -0.028 0.000 1.346 117 S CA -0.140 58.047 58.200 -0.022 0.000 1.018 117 S CB 0.566 63.755 63.200 -0.018 0.000 0.899 117 S HN 0.765 nan 8.310 nan 0.000 0.542 118 E N 0.908 121.093 120.200 -0.025 0.000 2.085 118 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 118 E C 1.958 178.541 176.600 -0.029 0.000 0.994 118 E CA 1.583 57.967 56.400 -0.028 0.000 0.801 118 E CB -0.173 29.514 29.700 -0.021 0.000 0.743 118 E HN 0.922 nan 8.360 nan 0.000 0.453 119 E N 0.608 120.794 120.200 -0.023 0.000 2.058 119 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 119 E C 2.072 178.656 176.600 -0.027 0.000 0.997 119 E CA 1.081 57.468 56.400 -0.022 0.000 0.801 119 E CB -0.080 29.610 29.700 -0.017 0.000 0.746 119 E HN 0.225 nan 8.360 nan 0.000 0.450 120 A N 1.441 124.244 122.820 -0.028 0.000 1.902 120 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 120 A C 2.215 179.771 177.584 -0.046 0.000 1.181 120 A CA 1.586 53.603 52.037 -0.033 0.000 0.623 120 A CB -0.607 18.375 19.000 -0.030 0.000 0.818 120 A HN 0.244 nan 8.150 nan 0.000 0.443 121 R N -0.369 120.100 120.500 -0.052 0.000 2.105 121 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 121 R C 2.274 178.533 176.300 -0.068 0.000 1.135 121 R CA 1.437 57.495 56.100 -0.070 0.000 0.967 121 R CB -0.399 29.859 30.300 -0.070 0.000 0.861 121 R HN 0.461 nan 8.270 nan 0.000 0.442 122 A N 0.194 122.984 122.820 -0.050 0.000 1.902 122 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 122 A C 2.349 179.905 177.584 -0.047 0.000 1.181 122 A CA 1.748 53.759 52.037 -0.044 0.000 0.623 122 A CB -1.250 17.731 19.000 -0.031 0.000 0.818 122 A HN 0.576 nan 8.150 nan 0.000 0.443 123 G N -0.568 108.206 108.800 -0.043 0.000 2.440 123 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 123 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 123 G C 1.518 176.383 174.900 -0.058 0.000 1.154 123 G CA 1.276 46.351 45.100 -0.042 0.000 0.767 123 G HN 0.327 nan 8.290 nan 0.000 0.552 124 V N 1.439 121.308 119.914 -0.074 0.000 2.343 124 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 124 V C 2.797 178.809 176.094 -0.137 0.000 1.051 124 V CA 1.186 63.423 62.300 -0.104 0.000 1.036 124 V CB -0.312 31.439 31.823 -0.119 0.000 0.654 124 V HN 0.287 nan 8.190 nan 0.000 0.451 125 I N 0.488 120.985 120.570 -0.122 0.000 2.226 125 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 125 I C 2.695 178.754 176.117 -0.097 0.000 1.100 125 I CA 1.914 63.139 61.300 -0.125 0.000 1.374 125 I CB -1.501 36.448 38.000 -0.086 0.000 1.057 125 I HN 0.322 nan 8.210 nan 0.000 0.413 126 A N 0.624 123.405 122.820 -0.066 0.000 1.933 126 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 126 A C 2.215 179.770 177.584 -0.048 0.000 1.175 126 A CA 1.946 53.958 52.037 -0.041 0.000 0.628 126 A CB -1.003 17.981 19.000 -0.027 0.000 0.814 126 A HN 0.531 nan 8.150 nan 0.000 0.444 127 N N -0.319 118.341 118.700 -0.068 0.000 2.142 127 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 127 N C 1.779 177.224 175.510 -0.109 0.000 1.023 127 N CA 1.345 54.354 53.050 -0.069 0.000 0.852 127 N CB -0.167 38.279 38.487 -0.068 0.000 0.998 127 N HN 0.525 nan 8.380 nan 0.000 0.424 128 I N 1.577 122.031 120.570 -0.193 0.000 2.179 128 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 128 I C 1.826 177.826 176.117 -0.195 0.000 1.088 128 I CA 0.955 62.062 61.300 -0.322 0.000 1.357 128 I CB -0.383 37.274 38.000 -0.572 0.000 1.051 128 I HN 0.194 nan 8.210 nan 0.000 0.409 129 N N 0.736 119.377 118.700 -0.099 0.000 2.104 129 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 129 N C 1.869 177.382 175.510 0.006 0.000 1.024 129 N CA 1.297 54.354 53.050 0.012 0.000 0.853 129 N CB -0.556 37.974 38.487 0.072 0.000 1.008 129 N HN 0.376 nan 8.380 nan 0.000 0.424 130 R N 0.790 121.288 120.500 -0.003 0.000 2.081 130 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 130 R C 1.834 178.155 176.300 0.036 0.000 1.131 130 R CA 0.976 57.090 56.100 0.023 0.000 0.960 130 R CB 0.153 30.466 30.300 0.022 0.000 0.856 130 R HN 0.018 nan 8.270 nan 0.000 0.436 131 R N 0.640 121.148 120.500 0.013 0.000 2.092 131 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 131 R C 2.289 178.634 176.300 0.075 0.000 1.119 131 R CA 1.011 57.161 56.100 0.084 0.000 0.970 131 R CB -0.814 29.468 30.300 -0.030 0.000 0.864 131 R HN 0.329 nan 8.270 nan 0.000 0.440 132 L N -0.493 120.652 121.223 -0.130 0.000 2.093 132 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 132 L C 2.399 178.996 176.870 -0.455 0.000 1.085 132 L CA 1.411 56.007 54.840 -0.407 0.000 0.755 132 L CB -0.773 40.778 42.059 -0.847 0.000 0.904 132 L HN 0.284 nan 8.230 nan 0.000 0.435 133 G N -0.894 107.780 108.800 -0.211 0.000 2.422 133 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 133 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 133 G C 1.513 176.419 174.900 0.011 0.000 1.146 133 G CA 0.353 45.471 45.100 0.029 0.000 0.769 133 G HN 0.377 nan 8.290 nan 0.000 0.547 134 Q N -0.758 119.058 119.800 0.026 0.000 2.123 134 Q HA 0.034 4.374 4.340 -0.000 0.000 0.199 134 Q C 2.447 178.366 176.000 -0.136 0.000 0.966 134 Q CA 0.901 56.692 55.803 -0.019 0.000 0.845 134 Q CB -0.214 28.573 28.738 0.082 0.000 0.907 134 Q HN 0.432 nan 8.270 nan 0.000 0.439 135 L N 1.096 122.309 121.223 -0.017 0.000 2.017 135 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 135 L C 2.167 178.910 176.870 -0.212 0.000 1.073 135 L CA 2.041 56.816 54.840 -0.109 0.000 0.745 135 L CB -0.400 41.649 42.059 -0.018 0.000 0.894 135 L HN 0.107 nan 8.230 nan 0.000 0.432 136 E N -0.106 120.018 120.200 -0.127 0.000 2.085 136 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 136 E C 2.053 178.617 176.600 -0.060 0.000 0.994 136 E CA 1.580 57.945 56.400 -0.058 0.000 0.801 136 E CB -0.356 29.407 29.700 0.104 0.000 0.743 136 E HN 0.583 nan 8.360 nan 0.000 0.453 137 A N -0.118 122.669 122.820 -0.056 0.000 1.969 137 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 137 A C 2.219 179.760 177.584 -0.073 0.000 1.169 137 A CA 1.396 53.403 52.037 -0.049 0.000 0.635 137 A CB -0.420 18.557 19.000 -0.039 0.000 0.810 137 A HN 0.351 nan 8.150 nan 0.000 0.445 138 M N -0.499 119.026 119.600 -0.125 0.000 2.254 138 M HA 0.081 4.561 4.480 -0.000 0.000 0.265 138 M C 0.097 176.358 176.300 -0.065 0.000 1.066 138 M CA 0.619 55.864 55.300 -0.091 0.000 1.123 138 M CB -0.234 32.291 32.600 -0.124 0.000 1.388 138 M HN 0.264 nan 8.290 nan 0.000 0.425 139 L N -0.105 121.013 121.223 -0.176 0.000 2.452 139 L HA 0.129 4.469 4.340 -0.000 0.000 0.267 139 L C 0.347 177.189 176.870 -0.047 0.000 1.188 139 L CA -0.367 54.381 54.840 -0.152 0.000 0.821 139 L CB 0.826 42.748 42.059 -0.229 0.000 1.102 139 L HN 0.010 nan 8.230 nan 0.000 0.470 140 S N -0.084 115.614 115.700 -0.003 0.000 2.521 140 S HA 0.229 4.699 4.470 -0.000 0.000 0.295 140 S C 0.334 174.938 174.600 0.006 0.000 1.098 140 S CA -0.766 57.440 58.200 0.010 0.000 0.999 140 S CB 1.404 64.624 63.200 0.033 0.000 1.034 140 S HN 0.636 nan 8.310 nan 0.000 0.483 141 D N 3.019 123.418 120.400 -0.002 0.000 2.311 141 D HA -0.038 4.602 4.640 -0.000 0.000 0.212 141 D C 1.167 177.467 176.300 0.001 0.000 0.972 141 D CA 1.007 55.004 54.000 -0.006 0.000 0.887 141 D CB 0.249 41.044 40.800 -0.007 0.000 0.915 141 D HN 0.613 nan 8.370 nan 0.000 0.497 142 K N 0.180 120.588 120.400 0.012 0.000 2.459 142 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 142 K C 0.153 176.771 176.600 0.030 0.000 1.030 142 K CA 0.189 56.488 56.287 0.019 0.000 1.026 142 K CB 0.325 32.839 32.500 0.023 0.000 0.809 142 K HN 0.034 nan 8.250 nan 0.000 0.504 143 N N 0.063 118.786 118.700 0.038 0.000 2.342 143 N HA 0.171 4.911 4.740 -0.000 0.000 0.293 143 N C 0.187 175.718 175.510 0.035 0.000 1.026 143 N CA -0.150 52.939 53.050 0.064 0.000 0.857 143 N CB 1.868 40.420 38.487 0.109 0.000 1.256 143 N HN -0.095 nan 8.380 nan 0.000 0.484 144 A N 2.147 124.985 122.820 0.030 0.000 1.933 144 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 144 A C 0.083 177.527 177.584 -0.234 0.000 1.175 144 A CA 1.414 53.393 52.037 -0.096 0.000 0.628 144 A CB -0.237 18.735 19.000 -0.046 0.000 0.814 144 A HN 0.678 nan 8.150 nan 0.000 0.444 145 Y N -4.962 115.421 120.300 0.138 0.000 2.686 145 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 145 Y C 0.993 177.033 175.900 0.234 0.000 1.082 145 Y CA -1.097 57.119 58.100 0.194 0.000 1.158 145 Y CB 0.332 38.935 38.460 0.237 0.000 1.333 145 Y HN 0.273 nan 8.280 nan 0.000 0.519 146 W N 0.968 122.411 121.300 0.238 0.000 2.301 146 W HA -0.211 4.449 4.660 -0.000 0.000 0.325 146 W C 1.067 177.635 176.519 0.082 0.000 1.250 146 W CA 2.127 59.542 57.345 0.116 0.000 1.261 146 W CB -0.594 28.917 29.460 0.085 0.000 1.157 146 W HN 0.544 nan 8.180 nan 0.000 0.473 147 L N -0.302 121.110 121.223 0.315 0.000 2.591 147 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 147 L C 1.310 178.258 176.870 0.129 0.000 1.133 147 L CA 0.669 55.580 54.840 0.119 0.000 0.880 147 L CB -0.785 41.248 42.059 -0.043 0.000 1.033 147 L HN 0.164 nan 8.230 nan 0.000 0.450 148 G N -0.672 108.238 108.800 0.185 0.000 2.384 148 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.150 148 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.150 148 G C -0.615 174.398 174.900 0.188 0.000 1.269 148 G CA -0.135 45.053 45.100 0.148 0.000 1.094 148 G HN -0.091 nan 8.290 nan 0.000 0.467 149 D N 1.405 121.896 120.400 0.151 0.000 2.219 149 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 149 D C 0.190 176.644 176.300 0.257 0.000 0.970 149 D CA 1.185 55.287 54.000 0.170 0.000 0.851 149 D CB 0.063 40.928 40.800 0.109 0.000 0.943 149 D HN 0.360 nan 8.370 nan 0.000 0.488 150 D N -0.222 120.309 120.400 0.217 0.000 2.248 150 D HA 0.110 4.750 4.640 -0.000 0.000 0.246 150 D C -0.237 176.129 176.300 0.110 0.000 1.027 150 D CA -0.721 53.381 54.000 0.170 0.000 0.853 150 D CB 1.602 42.451 40.800 0.081 0.000 1.243 150 D HN -0.097 nan 8.370 nan 0.000 0.462 151 F N 2.323 122.087 119.950 -0.310 0.000 2.538 151 F HA 0.213 4.740 4.527 -0.000 0.000 0.371 151 F C 0.367 176.159 175.800 -0.012 0.000 1.087 151 F CA 0.120 57.773 58.000 -0.577 0.000 1.250 151 F CB 0.441 38.967 39.000 -0.789 0.000 1.110 151 F HN 0.242 nan 8.300 nan 0.000 0.570 152 T N 1.788 115.933 114.554 -0.681 0.000 2.838 152 T HA 0.307 4.657 4.350 -0.000 0.000 0.292 152 T C 0.528 174.702 174.700 -0.876 0.000 1.113 152 T CA -0.700 61.087 62.100 -0.522 0.000 1.008 152 T CB 1.575 70.310 68.868 -0.222 0.000 1.259 152 T HN 0.581 nan 8.240 nan 0.000 0.520 153 Q N 0.762 120.115 119.800 -0.744 0.000 2.096 153 Q HA -0.025 4.315 4.340 -0.000 0.000 0.208 153 Q C -0.820 175.005 176.000 -0.292 0.000 0.993 153 Q CA 2.465 57.919 55.803 -0.580 0.000 0.862 153 Q CB -1.598 26.861 28.738 -0.464 0.000 0.915 153 Q HN 0.615 nan 8.270 nan 0.000 0.416 154 P HA -0.136 nan 4.420 nan 0.000 0.220 154 P C 0.168 177.589 177.300 0.202 0.000 1.148 154 P CA 1.230 64.291 63.100 -0.065 0.000 0.803 154 P CB 0.036 31.456 31.700 -0.466 0.000 0.782 155 D N 0.212 120.663 120.400 0.085 0.000 2.097 155 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 155 D C 2.069 178.523 176.300 0.257 0.000 0.989 155 D CA 1.705 55.854 54.000 0.249 0.000 0.827 155 D CB -0.510 40.406 40.800 0.194 0.000 0.966 155 D HN 0.098 nan 8.370 nan 0.000 0.456 156 A N 0.599 123.499 122.820 0.134 0.000 1.877 156 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 156 A C 2.218 179.900 177.584 0.164 0.000 1.186 156 A CA 1.096 53.254 52.037 0.202 0.000 0.620 156 A CB -0.963 18.112 19.000 0.125 0.000 0.822 156 A HN 0.223 nan 8.150 nan 0.000 0.443 157 Y N 0.606 120.893 120.300 -0.023 0.000 2.145 157 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 157 Y C 2.844 178.704 175.900 -0.066 0.000 1.145 157 Y CA 0.823 58.887 58.100 -0.060 0.000 1.148 157 Y CB -1.120 37.309 38.460 -0.052 0.000 0.981 157 Y HN 0.332 nan 8.280 nan 0.000 0.507 158 A N -0.796 122.132 122.820 0.179 0.000 1.908 158 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 158 A C 2.536 180.096 177.584 -0.040 0.000 1.181 158 A CA 2.212 54.274 52.037 0.042 0.000 0.627 158 A CB -1.125 17.949 19.000 0.124 0.000 0.818 158 A HN 0.470 nan 8.150 nan 0.000 0.445 159 S N -0.509 115.222 115.700 0.052 0.000 2.382 159 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 159 S C 1.845 176.408 174.600 -0.062 0.000 1.027 159 S CA 1.434 59.654 58.200 0.034 0.000 0.991 159 S CB -0.437 62.845 63.200 0.137 0.000 0.823 159 S HN 0.357 nan 8.310 nan 0.000 0.469 160 V N 1.725 121.566 119.914 -0.122 0.000 2.427 160 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 160 V C 2.019 177.599 176.094 -0.857 0.000 1.051 160 V CA 1.357 63.464 62.300 -0.323 0.000 1.048 160 V CB -0.594 31.070 31.823 -0.266 0.000 0.666 160 V HN 0.431 nan 8.190 nan 0.000 0.456 161 I N -0.348 119.697 120.570 -0.875 0.000 2.202 161 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 161 I C 2.244 177.831 176.117 -0.884 0.000 1.091 161 I CA 1.756 62.305 61.300 -1.251 0.000 1.368 161 I CB -0.258 37.275 38.000 -0.778 0.000 1.058 161 I HN 0.212 nan 8.210 nan 0.000 0.410 162 I N 0.596 120.901 120.570 -0.443 0.000 2.286 162 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 162 I C 2.651 178.707 176.117 -0.102 0.000 1.115 162 I CA 1.520 62.710 61.300 -0.184 0.000 1.392 162 I CB -0.865 37.095 38.000 -0.067 0.000 1.065 162 I HN 0.268 nan 8.210 nan 0.000 0.418 163 G N 0.546 109.261 108.800 -0.141 0.000 2.469 163 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 163 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 163 G C 1.231 176.208 174.900 0.129 0.000 1.136 163 G CA 0.516 45.617 45.100 0.001 0.000 0.759 163 G HN 0.326 nan 8.290 nan 0.000 0.562 164 W N 1.183 122.464 121.300 -0.031 0.000 2.363 164 W HA 0.049 4.709 4.660 -0.000 0.000 0.296 164 W C 2.609 179.250 176.519 0.203 0.000 1.212 164 W CA 0.424 57.804 57.345 0.059 0.000 1.260 164 W CB -1.327 28.119 29.460 -0.022 0.000 1.131 164 W HN 0.247 nan 8.180 nan 0.000 0.530 165 G N 0.654 109.693 108.800 0.399 0.000 2.433 165 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 165 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 165 G C 1.648 176.726 174.900 0.297 0.000 1.186 165 G CA 1.981 47.368 45.100 0.479 0.000 0.779 165 G HN 0.087 nan 8.290 nan 0.000 0.543 166 V N 1.701 121.748 119.914 0.222 0.000 2.252 166 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 166 V C 3.154 179.356 176.094 0.180 0.000 1.056 166 V CA 2.244 64.647 62.300 0.171 0.000 1.022 166 V CB -1.183 30.722 31.823 0.137 0.000 0.641 166 V HN 0.465 nan 8.190 nan 0.000 0.445 167 G N -1.436 107.497 108.800 0.222 0.000 2.448 167 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.219 167 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.219 167 G C 1.356 176.378 174.900 0.204 0.000 1.127 167 G CA 0.340 45.569 45.100 0.216 0.000 0.766 167 G HN 0.494 nan 8.290 nan 0.000 0.552 168 Q N 0.131 120.070 119.800 0.231 0.000 2.322 168 Q HA 0.093 4.432 4.340 -0.000 0.000 0.203 168 Q C 0.415 176.487 176.000 0.120 0.000 0.923 168 Q CA 0.050 55.954 55.803 0.168 0.000 0.949 168 Q CB 0.160 29.000 28.738 0.170 0.000 1.039 168 Q HN 0.524 nan 8.270 nan 0.000 0.496 169 K N 0.299 120.774 120.400 0.125 0.000 3.069 169 K HA -0.185 4.134 4.320 -0.000 0.000 0.267 169 K C -0.219 176.434 176.600 0.088 0.000 1.082 169 K CA 0.425 56.769 56.287 0.094 0.000 0.782 169 K CB -2.036 30.505 32.500 0.069 0.000 1.230 169 K HN 0.289 nan 8.250 nan 0.000 0.488 170 L N 1.037 122.331 121.223 0.118 0.000 2.371 170 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 170 L C 0.780 177.718 176.870 0.112 0.000 1.124 170 L CA -0.463 54.444 54.840 0.111 0.000 0.816 170 L CB 0.524 42.672 42.059 0.149 0.000 1.129 170 L HN 0.028 nan 8.230 nan 0.000 0.448 171 D N 2.946 123.397 120.400 0.085 0.000 2.336 171 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 171 D C 0.146 176.504 176.300 0.098 0.000 1.213 171 D CA -0.156 53.884 54.000 0.066 0.000 0.870 171 D CB 1.044 41.858 40.800 0.024 0.000 1.076 171 D HN 0.164 nan 8.370 nan 0.000 0.483 172 L N 3.156 124.451 121.223 0.119 0.000 2.769 172 L HA 0.087 4.427 4.340 -0.000 0.000 0.240 172 L C 2.139 179.040 176.870 0.051 0.000 1.163 172 L CA 0.269 55.234 54.840 0.208 0.000 0.962 172 L CB -0.693 41.526 42.059 0.266 0.000 1.258 172 L HN 0.485 nan 8.230 nan 0.000 0.513 173 S N -0.886 114.791 115.700 -0.038 0.000 2.469 173 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 173 S C 1.851 176.350 174.600 -0.168 0.000 0.998 173 S CA 0.799 58.957 58.200 -0.070 0.000 0.957 173 S CB -0.194 62.976 63.200 -0.050 0.000 0.764 173 S HN 0.297 nan 8.310 nan 0.000 0.514 174 A N 0.058 122.654 122.820 -0.374 0.000 2.238 174 A HA 0.305 4.625 4.320 -0.000 0.000 0.208 174 A C 0.255 177.458 177.584 -0.635 0.000 1.177 174 A CA -0.052 51.664 52.037 -0.535 0.000 0.804 174 A CB -0.532 18.062 19.000 -0.677 0.000 0.823 174 A HN 0.693 nan 8.150 nan 0.000 0.482 175 Y N -0.495 119.805 120.300 0.001 0.000 2.553 175 Y HA 0.249 4.799 4.550 -0.000 0.000 0.369 175 Y C -1.636 174.255 175.900 -0.016 0.000 0.964 175 Y CA -2.179 55.916 58.100 -0.007 0.000 1.156 175 Y CB 0.757 39.219 38.460 0.004 0.000 1.218 175 Y HN 0.213 nan 8.280 nan 0.000 0.630 176 P HA -0.154 nan 4.420 nan 0.000 0.217 176 P C 0.913 178.225 177.300 0.021 0.000 1.150 176 P CA 1.388 64.503 63.100 0.024 0.000 0.832 176 P CB 0.528 32.225 31.700 -0.005 0.000 0.787 177 K N 0.210 120.621 120.400 0.018 0.000 2.057 177 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 177 K C 2.396 178.981 176.600 -0.026 0.000 1.049 177 K CA 1.576 57.854 56.287 -0.015 0.000 0.931 177 K CB -0.798 31.683 32.500 -0.032 0.000 0.714 177 K HN 0.007 nan 8.250 nan 0.000 0.440 178 A N 0.993 123.808 122.820 -0.007 0.000 1.902 178 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 178 A C 2.108 179.697 177.584 0.008 0.000 1.181 178 A CA 1.285 53.305 52.037 -0.029 0.000 0.623 178 A CB -0.617 18.372 19.000 -0.018 0.000 0.818 178 A HN 0.172 nan 8.150 nan 0.000 0.443 179 L N -1.008 120.240 121.223 0.042 0.000 2.056 179 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 179 L C 2.613 179.491 176.870 0.014 0.000 1.078 179 L CA 1.736 56.598 54.840 0.038 0.000 0.749 179 L CB -0.327 41.760 42.059 0.046 0.000 0.901 179 L HN 0.357 nan 8.230 nan 0.000 0.433 180 K N 0.941 121.341 120.400 -0.000 0.000 2.057 180 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 180 K C 1.996 178.582 176.600 -0.023 0.000 1.049 180 K CA 1.437 57.712 56.287 -0.020 0.000 0.931 180 K CB -0.535 31.946 32.500 -0.032 0.000 0.714 180 K HN 0.198 nan 8.250 nan 0.000 0.440 181 L N 0.524 121.739 121.223 -0.013 0.000 1.989 181 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 181 L C 2.625 179.544 176.870 0.082 0.000 1.071 181 L CA 1.909 56.766 54.840 0.029 0.000 0.749 181 L CB -0.396 41.683 42.059 0.033 0.000 0.890 181 L HN 0.269 nan 8.230 nan 0.000 0.431 182 R N -0.133 120.400 120.500 0.055 0.000 2.096 182 R HA -0.261 4.079 4.340 -0.000 0.000 0.235 182 R C 2.235 178.557 176.300 0.036 0.000 1.127 182 R CA 1.927 58.063 56.100 0.060 0.000 0.968 182 R CB -0.355 29.966 30.300 0.035 0.000 0.861 182 R HN 0.595 nan 8.270 nan 0.000 0.440 183 E N 0.386 120.594 120.200 0.013 0.000 2.051 183 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 183 E C 2.103 178.697 176.600 -0.010 0.000 0.991 183 E CA 1.251 57.644 56.400 -0.011 0.000 0.799 183 E CB 0.000 29.690 29.700 -0.017 0.000 0.748 183 E HN 0.329 nan 8.360 nan 0.000 0.449 184 R N -0.141 120.360 120.500 0.002 0.000 2.091 184 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 184 R C 2.442 178.806 176.300 0.106 0.000 1.136 184 R CA 1.465 57.575 56.100 0.017 0.000 0.959 184 R CB -0.163 30.087 30.300 -0.084 0.000 0.856 184 R HN 0.137 nan 8.270 nan 0.000 0.437 185 V N 0.684 120.694 119.914 0.160 0.000 2.307 185 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 185 V C 1.955 178.043 176.094 -0.011 0.000 1.045 185 V CA 1.334 63.717 62.300 0.138 0.000 1.024 185 V CB -0.326 31.649 31.823 0.255 0.000 0.651 185 V HN 0.213 nan 8.190 nan 0.000 0.449 186 L N 0.468 121.663 121.223 -0.046 0.000 2.265 186 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 186 L C 2.430 179.199 176.870 -0.168 0.000 1.117 186 L CA 1.931 56.663 54.840 -0.181 0.000 0.782 186 L CB -1.367 40.560 42.059 -0.220 0.000 0.914 186 L HN 0.319 nan 8.230 nan 0.000 0.441 187 A N -1.039 121.723 122.820 -0.097 0.000 2.119 187 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 187 A C 1.326 178.860 177.584 -0.083 0.000 1.152 187 A CA 0.061 52.049 52.037 -0.082 0.000 0.708 187 A CB -0.350 18.620 19.000 -0.050 0.000 0.805 187 A HN 0.268 nan 8.150 nan 0.000 0.460 188 R N 0.315 120.755 120.500 -0.102 0.000 2.484 188 R HA 0.129 4.469 4.340 -0.000 0.000 0.293 188 R C -1.816 174.423 176.300 -0.101 0.000 1.023 188 R CA -1.176 54.848 56.100 -0.127 0.000 1.037 188 R CB 0.181 30.333 30.300 -0.247 0.000 0.951 188 R HN 0.160 nan 8.270 nan 0.000 0.418 189 P HA -0.158 nan 4.420 nan 0.000 0.215 189 P C 0.053 177.335 177.300 -0.030 0.000 1.153 189 P CA 1.456 64.528 63.100 -0.046 0.000 0.853 189 P CB 0.168 31.849 31.700 -0.032 0.000 0.788 190 N N -1.296 117.385 118.700 -0.032 0.000 2.459 190 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 190 N C 1.383 176.900 175.510 0.011 0.000 1.046 190 N CA 0.164 53.217 53.050 0.006 0.000 0.904 190 N CB -0.252 38.251 38.487 0.027 0.000 0.964 190 N HN -0.048 nan 8.380 nan 0.000 0.444 191 V N 0.875 120.777 119.914 -0.021 0.000 2.379 191 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 191 V C 2.250 178.392 176.094 0.081 0.000 1.044 191 V CA 1.345 63.668 62.300 0.038 0.000 1.036 191 V CB -0.349 31.465 31.823 -0.015 0.000 0.664 191 V HN 0.290 nan 8.190 nan 0.000 0.453 192 Q N 0.182 119.965 119.800 -0.028 0.000 2.124 192 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 192 Q C 2.241 178.271 176.000 0.051 0.000 0.977 192 Q CA 1.588 57.367 55.803 -0.039 0.000 0.850 192 Q CB -0.378 28.312 28.738 -0.079 0.000 0.901 192 Q HN 0.640 nan 8.270 nan 0.000 0.429 193 K N 0.194 120.616 120.400 0.037 0.000 2.026 193 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 193 K C 1.959 178.577 176.600 0.029 0.000 1.048 193 K CA 1.288 57.602 56.287 0.046 0.000 0.929 193 K CB -0.052 32.481 32.500 0.055 0.000 0.713 193 K HN 0.125 nan 8.250 nan 0.000 0.439 194 A N 0.537 123.330 122.820 -0.044 0.000 1.877 194 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 194 A C 1.982 179.344 177.584 -0.370 0.000 1.186 194 A CA 1.283 53.065 52.037 -0.426 0.000 0.620 194 A CB -0.868 17.785 19.000 -0.577 0.000 0.822 194 A HN 0.377 nan 8.150 nan 0.000 0.443 195 F N 0.116 119.922 119.950 -0.239 0.000 2.095 195 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 195 F C 2.418 178.185 175.800 -0.056 0.000 1.104 195 F CA 2.104 60.034 58.000 -0.118 0.000 1.232 195 F CB -0.077 38.885 39.000 -0.063 0.000 0.987 195 F HN 0.173 nan 8.300 nan 0.000 0.475 196 K N 0.603 121.095 120.400 0.153 0.000 2.063 196 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 196 K C 1.812 178.459 176.600 0.079 0.000 1.048 196 K CA 1.900 58.246 56.287 0.099 0.000 0.928 196 K CB -0.206 32.337 32.500 0.072 0.000 0.713 196 K HN 0.308 nan 8.250 nan 0.000 0.442 197 E N 0.162 120.405 120.200 0.072 0.000 2.265 197 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 197 E C 0.879 177.554 176.600 0.125 0.000 0.996 197 E CA 0.983 57.454 56.400 0.118 0.000 0.832 197 E CB 0.167 30.013 29.700 0.242 0.000 0.756 197 E HN 0.414 nan 8.360 nan 0.000 0.491 198 E N -0.495 119.764 120.200 0.098 0.000 2.444 198 E HA 0.110 4.460 4.350 -0.000 0.000 0.191 198 E C 0.664 177.336 176.600 0.119 0.000 1.041 198 E CA 0.222 56.700 56.400 0.131 0.000 0.883 198 E CB 0.774 30.528 29.700 0.089 0.000 1.024 198 E HN 0.291 nan 8.360 nan 0.000 0.470 199 G N 1.891 110.750 108.800 0.099 0.000 2.198 199 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 199 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 199 G C 0.065 175.022 174.900 0.096 0.000 1.025 199 G CA 0.238 45.391 45.100 0.088 0.000 0.769 199 G HN 0.210 nan 8.290 nan 0.000 0.507 200 L N -0.300 120.995 121.223 0.119 0.000 2.334 200 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 200 L C 0.663 177.662 176.870 0.215 0.000 1.036 200 L CA -1.087 53.857 54.840 0.173 0.000 0.807 200 L CB 1.271 43.447 42.059 0.194 0.000 1.231 200 L HN 0.200 nan 8.230 nan 0.000 0.438 201 N N 0.000 118.809 118.700 0.181 0.000 1.763 201 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 201 N CA 0.000 53.126 53.050 0.127 0.000 0.885 201 N CB 0.000 38.531 38.487 0.072 0.000 1.341 201 N HN 0.000 nan 8.380 nan 0.000 0.667