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 2bea_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLVDAEGNLV EGGGTYYLLP HIWAHGGGIE TAKTGNEPcP LTVVRSPNEV DATA SEQUENCE SKGEPIRISS QFLSLFIPRG SLVALGFANP PScAASPWWT VVDSPQGPAV DATA SEQUENCE KLSQQKLPEK DILVFKFEKV SHSNIHVYKL LYcQHXXXXV KcDQYIGIHR DATA SEQUENCE DRNGNRRLVV TEENPLELVL LKAK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.263 176.300 -0.061 0.000 2.045 6 D CA 0.000 53.974 54.000 -0.042 0.000 0.868 6 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 7 L N 0.999 122.138 121.223 -0.140 0.000 2.360 7 L HA 0.411 4.751 4.340 0.000 0.000 0.276 7 L C -0.171 176.538 176.870 -0.267 0.000 1.121 7 L CA -0.345 54.315 54.840 -0.301 0.000 0.845 7 L CB 0.556 42.318 42.059 -0.495 0.000 1.143 7 L HN 0.041 nan 8.230 nan 0.000 0.452 8 V N 2.236 122.037 119.914 -0.189 0.000 2.513 8 V HA 0.211 4.332 4.120 0.000 0.000 0.299 8 V C -0.088 175.845 176.094 -0.268 0.000 1.035 8 V CA -0.975 61.139 62.300 -0.309 0.000 0.889 8 V CB 1.913 33.373 31.823 -0.605 0.000 0.988 8 V HN 0.814 nan 8.190 nan 0.000 0.440 9 D N 4.136 124.388 120.400 -0.246 0.000 2.380 9 D HA 0.282 4.922 4.640 0.000 0.000 0.254 9 D C 1.235 177.511 176.300 -0.039 0.000 1.288 9 D CA 0.162 54.083 54.000 -0.132 0.000 1.008 9 D CB 0.817 41.613 40.800 -0.007 0.000 1.099 9 D HN 0.489 nan 8.370 nan 0.000 0.537 10 A N -0.613 122.248 122.820 0.067 0.000 1.969 10 A HA -0.164 4.156 4.320 0.000 0.000 0.218 10 A C 1.931 179.575 177.584 0.100 0.000 1.169 10 A CA 1.299 53.404 52.037 0.113 0.000 0.635 10 A CB -0.834 18.247 19.000 0.134 0.000 0.810 10 A HN 0.674 nan 8.150 nan 0.000 0.445 11 E N -1.733 118.512 120.200 0.075 0.000 2.268 11 E HA 0.120 4.470 4.350 0.000 0.000 0.195 11 E C 1.325 177.949 176.600 0.040 0.000 0.995 11 E CA 0.498 56.936 56.400 0.063 0.000 0.836 11 E CB -0.110 29.628 29.700 0.062 0.000 0.763 11 E HN 0.759 nan 8.360 nan 0.000 0.491 12 G N 0.775 109.565 108.800 -0.017 0.000 2.211 12 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 12 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 12 G C -0.002 174.825 174.900 -0.121 0.000 0.997 12 G CA -0.416 44.646 45.100 -0.064 0.000 0.652 12 G HN 0.073 nan 8.290 nan 0.000 0.500 13 N N 0.765 119.416 118.700 -0.081 0.000 2.524 13 N HA 0.532 5.273 4.740 0.000 0.000 0.283 13 N C 0.724 176.163 175.510 -0.117 0.000 1.142 13 N CA -0.307 52.703 53.050 -0.067 0.000 0.984 13 N CB 1.174 39.668 38.487 0.011 0.000 1.155 13 N HN 0.300 nan 8.380 nan 0.000 0.467 14 L N 0.813 121.950 121.223 -0.144 0.000 2.483 14 L HA 0.085 4.425 4.340 0.000 0.000 0.276 14 L C 0.424 177.266 176.870 -0.046 0.000 1.213 14 L CA -0.454 54.274 54.840 -0.187 0.000 0.843 14 L CB 0.261 42.070 42.059 -0.417 0.000 1.107 14 L HN 0.118 nan 8.230 nan 0.000 0.487 15 V N 1.826 121.669 119.914 -0.119 0.000 2.572 15 V HA -0.008 4.113 4.120 0.000 0.000 0.291 15 V C 0.401 176.575 176.094 0.134 0.000 1.039 15 V CA -0.198 62.011 62.300 -0.153 0.000 1.055 15 V CB 1.098 32.650 31.823 -0.452 0.000 0.969 15 V HN 0.682 nan 8.190 nan 0.000 0.482 16 E N 3.639 124.019 120.200 0.299 0.000 2.290 16 E HA 0.399 4.749 4.350 0.000 0.000 0.277 16 E C 0.558 177.271 176.600 0.188 0.000 1.035 16 E CA 0.021 56.574 56.400 0.255 0.000 0.873 16 E CB 0.967 30.801 29.700 0.223 0.000 1.029 16 E HN 0.828 nan 8.360 nan 0.000 0.419 17 G N 2.898 111.757 108.800 0.098 0.000 2.334 17 G HA2 0.384 4.344 3.960 0.000 0.000 0.261 17 G HA3 0.384 4.344 3.960 0.000 0.000 0.261 17 G C 0.891 175.833 174.900 0.070 0.000 1.257 17 G CA 0.001 45.142 45.100 0.067 0.000 0.935 17 G HN 0.963 nan 8.290 nan 0.000 0.480 18 G N 1.270 110.128 108.800 0.096 0.000 2.176 18 G HA2 -0.010 3.950 3.960 0.000 0.000 0.253 18 G HA3 -0.010 3.950 3.960 0.000 0.000 0.253 18 G C 0.906 175.862 174.900 0.093 0.000 0.979 18 G CA 0.483 45.644 45.100 0.102 0.000 0.641 18 G HN 1.553 nan 8.290 nan 0.000 0.530 19 G N -0.007 108.873 108.800 0.133 0.000 2.606 19 G HA2 0.597 4.557 3.960 0.000 0.000 0.252 19 G HA3 0.597 4.557 3.960 0.000 0.000 0.252 19 G C 0.441 175.334 174.900 -0.012 0.000 1.206 19 G CA 0.842 45.977 45.100 0.059 0.000 0.861 19 G HN 1.304 nan 8.290 nan 0.000 0.561 20 T N -1.420 112.950 114.554 -0.308 0.000 2.795 20 T HA 0.635 4.985 4.350 0.000 0.000 0.282 20 T C -1.003 173.293 174.700 -0.673 0.000 0.980 20 T CA -0.476 61.428 62.100 -0.328 0.000 1.012 20 T CB 1.081 69.775 68.868 -0.290 0.000 0.936 20 T HN 0.406 nan 8.240 nan 0.000 0.457 21 Y N 0.092 120.264 120.300 -0.212 0.000 2.562 21 Y HA 0.477 5.028 4.550 0.001 0.000 0.345 21 Y C -0.800 174.981 175.900 -0.200 0.000 1.045 21 Y CA -1.618 56.365 58.100 -0.194 0.000 1.028 21 Y CB 1.773 40.179 38.460 -0.089 0.000 1.297 21 Y HN 0.652 nan 8.280 nan 0.000 0.463 22 Y N 2.049 122.464 120.300 0.191 0.000 2.313 22 Y HA 0.422 4.972 4.550 -0.000 0.000 0.332 22 Y C -0.529 175.481 175.900 0.184 0.000 1.071 22 Y CA -0.682 57.516 58.100 0.163 0.000 1.169 22 Y CB 0.714 39.250 38.460 0.126 0.000 1.192 22 Y HN 0.311 nan 8.280 nan 0.000 0.487 23 L N 5.572 126.997 121.223 0.338 0.000 2.328 23 L HA 0.288 4.628 4.340 0.000 0.000 0.280 23 L C -0.524 176.515 176.870 0.283 0.000 1.111 23 L CA 0.298 55.312 54.840 0.291 0.000 0.909 23 L CB -0.337 41.906 42.059 0.306 0.000 1.277 23 L HN 0.500 nan 8.230 nan 0.000 0.433 24 L N 5.347 126.727 121.223 0.261 0.000 2.379 24 L HA 0.586 4.927 4.340 0.000 0.000 0.269 24 L C -1.882 175.134 176.870 0.244 0.000 1.084 24 L CA -1.840 53.141 54.840 0.235 0.000 0.802 24 L CB 1.179 43.362 42.059 0.205 0.000 1.175 24 L HN 0.339 nan 8.230 nan 0.000 0.448 25 P HA 0.036 nan 4.420 nan 0.000 0.276 25 P C -0.166 177.314 177.300 0.300 0.000 1.261 25 P CA -0.193 63.067 63.100 0.268 0.000 0.800 25 P CB 0.988 32.844 31.700 0.260 0.000 1.066 26 H N 0.301 119.453 119.070 0.136 0.000 2.355 26 H HA 0.204 4.760 4.556 0.000 0.000 0.303 26 H C 0.262 175.599 175.328 0.016 0.000 1.061 26 H CA 0.432 56.522 56.048 0.069 0.000 1.368 26 H CB 0.204 29.972 29.762 0.010 0.000 1.412 26 H HN 0.194 nan 8.280 nan 0.000 0.523 27 I N 2.865 123.412 120.570 -0.037 0.000 2.371 27 I HA -0.006 4.164 4.170 0.000 0.000 0.282 27 I C 0.341 176.293 176.117 -0.275 0.000 1.031 27 I CA -0.617 60.465 61.300 -0.364 0.000 1.180 27 I CB 0.991 38.741 38.000 -0.417 0.000 1.336 27 I HN 0.529 nan 8.210 nan 0.000 0.467 28 W N 4.392 125.670 121.300 -0.037 0.000 2.961 28 W HA 0.132 4.792 4.660 0.001 0.000 0.240 28 W C 1.131 177.606 176.519 -0.072 0.000 1.305 28 W CA 0.364 57.702 57.345 -0.013 0.000 1.465 28 W CB -0.561 28.904 29.460 0.008 0.000 1.135 28 W HN 0.558 nan 8.180 nan 0.000 0.688 29 A N 1.131 123.619 122.820 -0.553 0.000 2.066 29 A HA -0.162 4.158 4.320 0.000 0.000 0.218 29 A C 1.785 179.239 177.584 -0.215 0.000 1.157 29 A CA 1.091 52.873 52.037 -0.426 0.000 0.670 29 A CB -1.011 17.551 19.000 -0.730 0.000 0.804 29 A HN 0.323 nan 8.150 nan 0.000 0.453 30 H N -0.584 118.461 119.070 -0.043 0.000 2.470 30 H HA 0.270 4.826 4.556 0.000 0.000 0.289 30 H C 1.236 176.595 175.328 0.052 0.000 1.033 30 H CA 0.985 57.031 56.048 -0.004 0.000 1.331 30 H CB 0.045 29.798 29.762 -0.014 0.000 1.414 30 H HN 0.573 nan 8.280 nan 0.000 0.545 31 G N -1.640 107.279 108.800 0.197 0.000 2.327 31 G HA2 0.348 4.308 3.960 0.000 0.000 0.291 31 G HA3 0.348 4.308 3.960 0.000 0.000 0.291 31 G C -0.142 174.879 174.900 0.202 0.000 1.290 31 G CA -0.323 44.883 45.100 0.175 0.000 0.857 31 G HN 0.468 nan 8.290 nan 0.000 0.520 32 G N -1.099 107.795 108.800 0.157 0.000 3.019 32 G HA2 0.748 4.708 3.960 0.000 0.000 0.152 32 G HA3 0.748 4.708 3.960 0.000 0.000 0.152 32 G C 0.759 175.752 174.900 0.155 0.000 1.320 32 G CA 0.434 45.622 45.100 0.147 0.000 1.013 32 G HN 1.551 nan 8.290 nan 0.000 0.593 33 G N -1.024 107.860 108.800 0.141 0.000 2.634 33 G HA2 0.413 4.373 3.960 0.000 0.000 0.255 33 G HA3 0.413 4.373 3.960 0.000 0.000 0.255 33 G C -0.040 174.980 174.900 0.201 0.000 1.205 33 G CA -0.494 44.722 45.100 0.193 0.000 0.884 33 G HN 0.320 nan 8.290 nan 0.000 0.549 34 I N 1.205 121.932 120.570 0.261 0.000 2.471 34 I HA 0.207 4.377 4.170 0.000 0.000 0.286 34 I C 0.705 177.026 176.117 0.340 0.000 1.079 34 I CA 0.162 61.622 61.300 0.268 0.000 1.398 34 I CB 0.101 38.304 38.000 0.338 0.000 1.403 34 I HN 0.793 nan 8.210 nan 0.000 0.530 35 E N 4.075 124.414 120.200 0.231 0.000 2.433 35 E HA 0.663 5.013 4.350 0.000 0.000 0.264 35 E C -0.897 175.699 176.600 -0.008 0.000 0.960 35 E CA -0.915 55.569 56.400 0.140 0.000 0.866 35 E CB 1.388 31.120 29.700 0.055 0.000 1.615 35 E HN 0.468 nan 8.360 nan 0.000 0.442 36 T N -2.032 112.405 114.554 -0.196 0.000 2.949 36 T HA 0.847 5.198 4.350 0.000 0.000 0.287 36 T C -0.371 174.253 174.700 -0.125 0.000 1.034 36 T CA -0.533 61.434 62.100 -0.221 0.000 1.018 36 T CB 1.598 70.229 68.868 -0.395 0.000 1.135 36 T HN 0.863 nan 8.240 nan 0.000 0.532 37 A N 1.411 124.170 122.820 -0.101 0.000 2.577 37 A HA 0.629 4.949 4.320 0.000 0.000 0.297 37 A C -0.945 176.605 177.584 -0.057 0.000 1.060 37 A CA -1.309 50.688 52.037 -0.067 0.000 0.697 37 A CB 1.071 20.043 19.000 -0.047 0.000 1.281 37 A HN 1.091 nan 8.150 nan 0.000 0.402 38 K N 0.888 121.260 120.400 -0.046 0.000 2.285 38 K HA 0.578 4.898 4.320 0.000 0.000 0.286 38 K C -0.085 176.499 176.600 -0.026 0.000 1.072 38 K CA 0.087 56.352 56.287 -0.035 0.000 0.913 38 K CB 0.687 33.169 32.500 -0.031 0.000 1.067 38 K HN 0.685 nan 8.250 nan 0.000 0.479 39 T N 0.049 114.590 114.554 -0.022 0.000 2.912 39 T HA 0.670 5.020 4.350 0.000 0.000 0.288 39 T C 0.866 175.560 174.700 -0.010 0.000 1.030 39 T CA -0.176 61.915 62.100 -0.015 0.000 1.020 39 T CB 1.632 70.492 68.868 -0.012 0.000 1.056 39 T HN 0.870 nan 8.240 nan 0.000 0.480 40 G N 2.639 111.436 108.800 -0.006 0.000 2.629 40 G HA2 -0.328 3.632 3.960 0.000 0.000 0.313 40 G HA3 -0.328 3.632 3.960 0.000 0.000 0.313 40 G C 0.205 175.102 174.900 -0.004 0.000 1.217 40 G CA 0.403 45.501 45.100 -0.003 0.000 0.994 40 G HN 0.996 nan 8.290 nan 0.000 0.549 41 N N 2.140 120.839 118.700 -0.002 0.000 2.546 41 N HA 0.321 5.061 4.740 0.000 0.000 0.286 41 N C -0.727 174.782 175.510 -0.002 0.000 1.259 41 N CA -0.055 52.994 53.050 -0.001 0.000 0.939 41 N CB 0.487 38.974 38.487 0.001 0.000 1.243 41 N HN 0.521 nan 8.380 nan 0.000 0.511 42 E N 1.488 121.685 120.200 -0.005 0.000 2.115 42 E HA 0.101 4.451 4.350 0.000 0.000 0.282 42 E C -1.479 175.116 176.600 -0.009 0.000 0.987 42 E CA -1.941 54.456 56.400 -0.006 0.000 0.797 42 E CB 1.475 31.170 29.700 -0.009 0.000 1.086 42 E HN 0.186 nan 8.360 nan 0.000 0.397 43 P HA -0.146 nan 4.420 nan 0.000 0.219 43 P C 0.439 177.731 177.300 -0.014 0.000 1.146 43 P CA 0.823 63.919 63.100 -0.008 0.000 0.808 43 P CB 0.078 31.776 31.700 -0.004 0.000 0.779 44 c N -4.598 113.992 118.600 -0.017 0.000 3.259 44 c HA 0.740 5.310 4.570 0.000 0.000 0.328 44 c C -3.052 171.017 174.090 -0.035 0.000 1.425 44 c CA -3.051 53.262 56.329 -0.027 0.000 1.465 44 c CB 0.882 43.377 42.510 -0.026 0.000 1.890 44 c HN -0.128 nan 8.230 nan 0.000 0.450 45 P HA 0.437 nan 4.420 nan 0.000 0.281 45 P C -0.194 177.065 177.300 -0.068 0.000 1.286 45 P CA 0.248 63.306 63.100 -0.070 0.000 0.772 45 P CB 0.225 31.863 31.700 -0.103 0.000 0.862 46 L N 1.756 122.951 121.223 -0.046 0.000 3.086 46 L HA 0.189 4.529 4.340 0.000 0.000 0.274 46 L C 0.240 177.095 176.870 -0.025 0.000 1.184 46 L CA 0.313 55.140 54.840 -0.022 0.000 1.002 46 L CB 0.621 42.680 42.059 -0.001 0.000 1.383 46 L HN 0.240 nan 8.230 nan 0.000 0.582 47 T N 0.853 115.379 114.554 -0.048 0.000 2.767 47 T HA 0.361 4.711 4.350 0.000 0.000 0.284 47 T C 0.047 174.695 174.700 -0.086 0.000 0.973 47 T CA -0.240 61.827 62.100 -0.056 0.000 0.996 47 T CB 2.220 71.063 68.868 -0.041 0.000 0.927 47 T HN -0.254 nan 8.240 nan 0.000 0.456 48 V N 5.549 125.380 119.914 -0.137 0.000 2.405 48 V HA 0.434 4.554 4.120 0.000 0.000 0.264 48 V C 0.554 176.548 176.094 -0.166 0.000 1.048 48 V CA -0.358 61.807 62.300 -0.224 0.000 0.966 48 V CB -0.080 31.389 31.823 -0.590 0.000 1.015 48 V HN 0.763 nan 8.190 nan 0.000 0.477 49 V N 2.742 122.601 119.914 -0.090 0.000 3.156 49 V HA 0.723 4.843 4.120 0.000 0.000 0.311 49 V C -0.409 175.688 176.094 0.005 0.000 1.208 49 V CA -1.383 60.891 62.300 -0.043 0.000 1.063 49 V CB 2.172 33.980 31.823 -0.025 0.000 1.098 49 V HN 0.761 nan 8.190 nan 0.000 0.452 50 R N 0.956 121.474 120.500 0.030 0.000 2.407 50 R HA 0.592 4.932 4.340 0.000 0.000 0.303 50 R C 0.163 176.501 176.300 0.064 0.000 0.981 50 R CA -0.042 56.100 56.100 0.070 0.000 0.905 50 R CB 1.571 31.922 30.300 0.085 0.000 1.099 50 R HN 1.079 nan 8.270 nan 0.000 0.459 51 S N 4.028 119.774 115.700 0.078 0.000 2.560 51 S HA 0.095 4.565 4.470 0.000 0.000 0.284 51 S C -1.397 173.240 174.600 0.062 0.000 1.327 51 S CA -1.273 56.963 58.200 0.060 0.000 1.055 51 S CB 0.892 64.129 63.200 0.063 0.000 0.868 51 S HN 0.641 nan 8.310 nan 0.000 0.506 52 P HA -0.027 nan 4.420 nan 0.000 0.231 52 P C 0.011 177.343 177.300 0.053 0.000 1.168 52 P CA 0.269 63.397 63.100 0.046 0.000 0.779 52 P CB -0.045 31.672 31.700 0.028 0.000 0.844 53 N N 1.087 119.814 118.700 0.044 0.000 2.430 53 N HA 0.014 4.754 4.740 0.000 0.000 0.265 53 N C 0.772 176.314 175.510 0.052 0.000 1.100 53 N CA 0.189 53.261 53.050 0.036 0.000 0.961 53 N CB 0.911 39.408 38.487 0.016 0.000 1.075 53 N HN -0.045 nan 8.380 nan 0.000 0.478 54 E N 1.671 121.910 120.200 0.064 0.000 2.274 54 E HA -0.081 4.269 4.350 0.000 0.000 0.194 54 E C 1.408 177.998 176.600 -0.016 0.000 0.996 54 E CA 0.512 56.970 56.400 0.097 0.000 0.840 54 E CB 0.324 30.130 29.700 0.177 0.000 0.772 54 E HN 0.337 nan 8.360 nan 0.000 0.491 55 V N -0.108 119.768 119.914 -0.063 0.000 3.354 55 V HA 0.044 4.164 4.120 0.000 0.000 0.258 55 V C 0.702 176.739 176.094 -0.095 0.000 1.159 55 V CA 0.279 62.508 62.300 -0.119 0.000 1.125 55 V CB 0.569 32.325 31.823 -0.111 0.000 0.774 55 V HN 0.100 nan 8.190 nan 0.000 0.464 56 S N 0.003 115.672 115.700 -0.051 0.000 2.548 56 S HA 0.152 4.623 4.470 0.000 0.000 0.277 56 S C 0.954 175.522 174.600 -0.054 0.000 1.315 56 S CA -0.229 57.944 58.200 -0.046 0.000 1.050 56 S CB 0.941 64.138 63.200 -0.004 0.000 0.918 56 S HN 0.553 nan 8.310 nan 0.000 0.497 57 K N 3.391 123.712 120.400 -0.131 0.000 2.400 57 K HA 0.293 4.613 4.320 0.000 0.000 0.194 57 K C 1.257 177.879 176.600 0.037 0.000 1.033 57 K CA 0.376 56.531 56.287 -0.220 0.000 1.021 57 K CB -0.215 31.805 32.500 -0.800 0.000 0.808 57 K HN 0.925 nan 8.250 nan 0.000 0.505 58 G N 1.577 110.439 108.800 0.104 0.000 2.615 58 G HA2 -0.206 3.755 3.960 0.000 0.000 0.218 58 G HA3 -0.206 3.755 3.960 0.000 0.000 0.218 58 G C -1.137 173.963 174.900 0.333 0.000 1.339 58 G CA -0.774 44.459 45.100 0.223 0.000 0.884 58 G HN 0.079 nan 8.290 nan 0.000 0.559 59 E N 1.805 122.226 120.200 0.369 0.000 2.277 59 E HA 0.437 4.787 4.350 0.000 0.000 0.274 59 E C -2.120 174.679 176.600 0.331 0.000 1.022 59 E CA -1.478 55.144 56.400 0.370 0.000 0.853 59 E CB 1.568 31.555 29.700 0.479 0.000 1.086 59 E HN 0.383 nan 8.360 nan 0.000 0.397 60 P HA 0.207 nan 4.420 nan 0.000 0.282 60 P C -0.370 176.900 177.300 -0.050 0.000 1.274 60 P CA -0.209 62.787 63.100 -0.173 0.000 0.770 60 P CB 0.582 32.105 31.700 -0.295 0.000 0.867 61 I N 3.315 123.834 120.570 -0.085 0.000 2.498 61 I HA 0.395 4.565 4.170 0.000 0.000 0.301 61 I C 1.056 177.080 176.117 -0.155 0.000 0.984 61 I CA -0.885 60.316 61.300 -0.166 0.000 1.204 61 I CB 0.986 38.850 38.000 -0.226 0.000 1.362 61 I HN 0.305 nan 8.210 nan 0.000 0.471 62 R N 5.302 125.667 120.500 -0.226 0.000 2.229 62 R HA 0.602 4.942 4.340 0.000 0.000 0.328 62 R C -0.982 175.337 176.300 0.032 0.000 1.009 62 R CA -0.539 55.515 56.100 -0.077 0.000 0.864 62 R CB 0.801 31.033 30.300 -0.113 0.000 1.085 62 R HN 0.531 nan 8.270 nan 0.000 0.453 63 I N 2.671 123.307 120.570 0.110 0.000 2.339 63 I HA 0.271 4.441 4.170 0.000 0.000 0.290 63 I C -0.075 176.116 176.117 0.123 0.000 0.994 63 I CA -0.177 61.186 61.300 0.104 0.000 1.191 63 I CB 1.942 39.981 38.000 0.065 0.000 1.343 63 I HN 0.519 nan 8.210 nan 0.000 0.458 64 S N 2.893 118.646 115.700 0.088 0.000 2.740 64 S HA 0.761 5.231 4.470 0.000 0.000 0.300 64 S C -0.589 173.969 174.600 -0.070 0.000 1.147 64 S CA -0.673 57.530 58.200 0.005 0.000 0.871 64 S CB 2.177 65.346 63.200 -0.052 0.000 1.173 64 S HN 0.750 nan 8.310 nan 0.000 0.510 65 S N -0.274 115.362 115.700 -0.107 0.000 2.697 65 S HA 0.439 4.909 4.470 0.000 0.000 0.289 65 S C 0.512 174.968 174.600 -0.239 0.000 1.149 65 S CA -0.667 57.451 58.200 -0.137 0.000 0.850 65 S CB 1.333 64.496 63.200 -0.061 0.000 1.151 65 S HN 0.728 nan 8.310 nan 0.000 0.491 66 Q N -0.729 118.864 119.800 -0.345 0.000 2.170 66 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 66 Q C -0.320 175.235 176.000 -0.742 0.000 0.976 66 Q CA 1.585 57.013 55.803 -0.625 0.000 0.858 66 Q CB -0.153 28.064 28.738 -0.869 0.000 0.907 66 Q HN 0.739 nan 8.270 nan 0.000 0.433 67 F N -0.242 119.670 119.950 -0.063 0.000 2.850 67 F HA 0.318 4.845 4.527 -0.000 0.000 0.329 67 F C -0.102 175.669 175.800 -0.047 0.000 1.182 67 F CA -0.603 57.366 58.000 -0.052 0.000 1.270 67 F CB 0.384 39.361 39.000 -0.040 0.000 0.979 67 F HN -0.047 nan 8.300 nan 0.000 0.506 68 L N 1.412 122.658 121.223 0.040 0.000 3.854 68 L HA -0.264 4.076 4.340 0.000 0.000 0.460 68 L C 0.502 177.391 176.870 0.031 0.000 1.228 68 L CA 0.415 55.268 54.840 0.021 0.000 0.760 68 L CB -1.279 40.791 42.059 0.020 0.000 1.597 68 L HN 0.438 nan 8.230 nan 0.000 0.852 69 S N -0.777 114.950 115.700 0.046 0.000 2.516 69 S HA 0.141 4.612 4.470 0.000 0.000 0.282 69 S C 1.323 175.916 174.600 -0.011 0.000 1.286 69 S CA -0.741 57.479 58.200 0.034 0.000 1.066 69 S CB 1.969 65.211 63.200 0.070 0.000 0.884 69 S HN 0.386 nan 8.310 nan 0.000 0.491 70 L N 2.444 123.608 121.223 -0.098 0.000 2.034 70 L HA -0.065 4.275 4.340 0.000 0.000 0.217 70 L C 0.252 176.990 176.870 -0.220 0.000 1.077 70 L CA 2.029 56.714 54.840 -0.260 0.000 0.769 70 L CB -0.819 40.949 42.059 -0.485 0.000 0.890 70 L HN 0.794 nan 8.230 nan 0.000 0.435 71 F N -0.902 119.052 119.950 0.006 0.000 2.480 71 F HA 0.401 4.928 4.527 0.001 0.000 0.329 71 F C 0.400 176.190 175.800 -0.017 0.000 1.091 71 F CA -0.996 56.998 58.000 -0.010 0.000 0.972 71 F CB 1.424 40.418 39.000 -0.010 0.000 1.150 71 F HN -0.259 nan 8.300 nan 0.000 0.467 72 I N 4.408 125.068 120.570 0.151 0.000 2.307 72 I HA 0.272 4.442 4.170 0.000 0.000 0.287 72 I C -2.383 173.749 176.117 0.025 0.000 1.054 72 I CA -2.102 59.232 61.300 0.057 0.000 1.218 72 I CB 0.658 38.658 38.000 0.001 0.000 1.398 72 I HN 0.207 nan 8.210 nan 0.000 0.475 73 P HA 0.014 nan 4.420 nan 0.000 0.270 73 P C 0.517 177.839 177.300 0.036 0.000 1.221 73 P CA -0.229 62.895 63.100 0.041 0.000 0.788 73 P CB 0.473 32.205 31.700 0.053 0.000 0.904 74 R N 1.059 121.587 120.500 0.047 0.000 2.401 74 R HA -0.220 4.120 4.340 0.000 0.000 0.210 74 R C 1.128 177.476 176.300 0.080 0.000 1.054 74 R CA 2.104 58.245 56.100 0.067 0.000 0.789 74 R CB -2.095 28.242 30.300 0.061 0.000 0.869 74 R HN 0.574 nan 8.270 nan 0.000 0.406 75 G N 0.965 109.804 108.800 0.066 0.000 5.001 75 G HA2 0.347 4.307 3.960 0.000 0.000 0.304 75 G HA3 0.347 4.307 3.960 0.000 0.000 0.304 75 G C -0.810 174.111 174.900 0.036 0.000 1.400 75 G CA -0.230 44.906 45.100 0.059 0.000 1.029 75 G HN 0.536 nan 8.290 nan 0.000 0.584 76 S N 0.355 116.079 115.700 0.039 0.000 2.578 76 S HA 0.694 5.164 4.470 0.000 0.000 0.283 76 S C 0.151 174.758 174.600 0.011 0.000 1.195 76 S CA -0.753 57.460 58.200 0.022 0.000 1.050 76 S CB 1.879 65.097 63.200 0.031 0.000 1.012 76 S HN 0.221 nan 8.310 nan 0.000 0.511 77 L N 2.433 123.642 121.223 -0.022 0.000 2.439 77 L HA 0.475 4.815 4.340 0.000 0.000 0.269 77 L C 0.269 177.116 176.870 -0.038 0.000 1.179 77 L CA -0.491 54.324 54.840 -0.041 0.000 0.828 77 L CB 0.852 42.862 42.059 -0.082 0.000 1.106 77 L HN 0.745 nan 8.230 nan 0.000 0.467 78 V N -0.108 119.798 119.914 -0.013 0.000 3.074 78 V HA 0.954 5.074 4.120 0.000 0.000 0.314 78 V C -0.411 175.688 176.094 0.009 0.000 1.117 78 V CA -0.825 61.473 62.300 -0.003 0.000 1.014 78 V CB 1.796 33.657 31.823 0.065 0.000 1.057 78 V HN 0.800 nan 8.190 nan 0.000 0.438 79 A N 2.656 125.450 122.820 -0.044 0.000 2.330 79 A HA 0.919 5.239 4.320 0.000 0.000 0.327 79 A C -0.837 176.812 177.584 0.108 0.000 1.155 79 A CA -0.743 51.267 52.037 -0.046 0.000 0.803 79 A CB 1.023 19.709 19.000 -0.524 0.000 1.208 79 A HN 0.997 nan 8.150 nan 0.000 0.477 80 L N 1.858 123.152 121.223 0.118 0.000 2.385 80 L HA 0.794 5.134 4.340 0.000 0.000 0.273 80 L C 0.321 176.799 176.870 -0.654 0.000 0.990 80 L CA -0.429 54.121 54.840 -0.484 0.000 0.821 80 L CB 2.439 43.706 42.059 -1.321 0.000 1.279 80 L HN 0.896 nan 8.230 nan 0.000 0.412 81 G N 1.652 109.920 108.800 -0.888 0.000 2.742 81 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 81 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 81 G C -1.301 173.146 174.900 -0.755 0.000 1.436 81 G CA -0.559 43.931 45.100 -1.016 0.000 0.928 81 G HN 0.215 nan 8.290 nan 0.000 0.520 82 F N 1.049 120.887 119.950 -0.187 0.000 2.506 82 F HA 0.398 4.925 4.527 -0.000 0.000 0.351 82 F C 1.718 177.396 175.800 -0.203 0.000 1.136 82 F CA 0.448 58.400 58.000 -0.080 0.000 1.298 82 F CB 1.529 40.553 39.000 0.041 0.000 1.145 82 F HN 0.565 nan 8.300 nan 0.000 0.593 83 A N 1.919 124.757 122.820 0.030 0.000 2.072 83 A HA 0.014 4.334 4.320 0.000 0.000 0.216 83 A C 0.567 178.149 177.584 -0.003 0.000 1.156 83 A CA 0.627 52.636 52.037 -0.046 0.000 0.701 83 A CB -0.431 18.537 19.000 -0.054 0.000 0.816 83 A HN 0.739 nan 8.150 nan 0.000 0.458 84 N N 0.690 119.426 118.700 0.061 0.000 2.841 84 N HA 0.312 5.052 4.740 0.000 0.000 0.257 84 N C -2.978 172.538 175.510 0.010 0.000 1.396 84 N CA -1.050 52.016 53.050 0.026 0.000 0.823 84 N CB 1.495 39.993 38.487 0.018 0.000 1.162 84 N HN 0.295 nan 8.380 nan 0.000 0.503 85 P HA 0.384 nan 4.420 nan 0.000 0.277 85 P C -2.485 174.779 177.300 -0.059 0.000 1.240 85 P CA -1.057 62.038 63.100 -0.010 0.000 0.798 85 P CB 0.577 32.306 31.700 0.049 0.000 0.979 86 P HA 0.016 nan 4.420 nan 0.000 0.270 86 P C 1.344 178.623 177.300 -0.034 0.000 1.223 86 P CA -0.121 62.933 63.100 -0.077 0.000 0.785 86 P CB 0.238 31.881 31.700 -0.095 0.000 0.923 87 S N 0.659 116.342 115.700 -0.029 0.000 2.359 87 S HA -0.274 4.196 4.470 0.000 0.000 0.222 87 S C 1.998 176.596 174.600 -0.004 0.000 1.038 87 S CA 1.766 59.957 58.200 -0.014 0.000 1.051 87 S CB -1.918 61.273 63.200 -0.014 0.000 0.944 87 S HN 0.734 nan 8.310 nan 0.000 0.433 88 c N 2.924 121.521 118.600 -0.005 0.000 2.403 88 c HA 0.374 4.944 4.570 0.000 0.000 0.277 88 c C 1.796 175.896 174.090 0.016 0.000 1.248 88 c CA -0.825 55.507 56.329 0.004 0.000 1.762 88 c CB -2.306 40.204 42.510 0.001 0.000 2.014 88 c HN 0.746 nan 8.230 nan 0.000 0.486 89 A N 0.746 123.578 122.820 0.020 0.000 2.520 89 A HA 0.545 4.865 4.320 0.000 0.000 0.245 89 A C 1.374 178.985 177.584 0.045 0.000 1.072 89 A CA 0.577 52.639 52.037 0.042 0.000 0.761 89 A CB 0.095 19.129 19.000 0.057 0.000 1.004 89 A HN 1.258 nan 8.150 nan 0.000 0.499 90 A N 2.019 124.873 122.820 0.058 0.000 2.251 90 A HA 0.477 4.797 4.320 0.000 0.000 0.209 90 A C 0.972 178.604 177.584 0.081 0.000 1.187 90 A CA 0.959 53.031 52.037 0.059 0.000 0.823 90 A CB -0.256 18.779 19.000 0.057 0.000 0.846 90 A HN 1.587 nan 8.150 nan 0.000 0.486 91 S N -1.352 114.404 115.700 0.094 0.000 2.547 91 S HA 0.531 5.001 4.470 0.000 0.000 0.270 91 S C -2.720 171.910 174.600 0.050 0.000 1.150 91 S CA -0.486 57.785 58.200 0.118 0.000 0.850 91 S CB 1.741 65.086 63.200 0.241 0.000 1.118 91 S HN -0.040 nan 8.310 nan 0.000 0.461 92 P HA 0.215 nan 4.420 nan 0.000 0.252 92 P C -0.239 176.927 177.300 -0.223 0.000 1.218 92 P CA -0.043 62.933 63.100 -0.208 0.000 0.807 92 P CB -0.061 31.376 31.700 -0.439 0.000 1.072 93 W N 0.942 122.332 121.300 0.150 0.000 2.251 93 W HA 0.082 4.742 4.660 0.000 0.000 0.327 93 W C 0.499 177.210 176.519 0.320 0.000 1.361 93 W CA -0.883 56.539 57.345 0.128 0.000 1.234 93 W CB -0.069 29.430 29.460 0.065 0.000 1.212 93 W HN -0.055 nan 8.180 nan 0.000 0.557 94 W N 1.958 123.437 121.300 0.300 0.000 2.126 94 W HA 0.428 5.088 4.660 -0.000 0.000 0.346 94 W C 0.530 177.285 176.519 0.392 0.000 1.279 94 W CA -0.853 56.664 57.345 0.287 0.000 1.259 94 W CB 0.100 29.665 29.460 0.174 0.000 1.133 94 W HN 0.125 nan 8.180 nan 0.000 0.592 95 T N -0.472 114.393 114.554 0.518 0.000 2.853 95 T HA 0.518 4.869 4.350 0.000 0.000 0.311 95 T C -1.807 172.982 174.700 0.147 0.000 1.307 95 T CA -0.674 61.575 62.100 0.249 0.000 1.019 95 T CB 1.124 70.080 68.868 0.146 0.000 1.264 95 T HN 0.064 nan 8.240 nan 0.000 0.497 96 V N 3.612 123.507 119.914 -0.032 0.000 2.333 96 V HA 0.570 4.690 4.120 0.000 0.000 0.274 96 V C -0.275 175.769 176.094 -0.083 0.000 1.028 96 V CA -0.507 61.682 62.300 -0.185 0.000 0.851 96 V CB 1.182 32.538 31.823 -0.778 0.000 1.000 96 V HN 0.728 nan 8.190 nan 0.000 0.456 97 V N 4.136 124.020 119.914 -0.050 0.000 2.409 97 V HA 0.350 4.470 4.120 0.000 0.000 0.291 97 V C 0.097 176.178 176.094 -0.021 0.000 1.020 97 V CA -0.740 61.556 62.300 -0.007 0.000 0.848 97 V CB 1.780 33.610 31.823 0.012 0.000 0.990 97 V HN 0.803 nan 8.190 nan 0.000 0.430 98 D N 3.052 123.450 120.400 -0.005 0.000 2.449 98 D HA 0.318 4.958 4.640 0.000 0.000 0.236 98 D C 0.242 176.540 176.300 -0.004 0.000 1.149 98 D CA 0.687 54.683 54.000 -0.006 0.000 0.878 98 D CB 1.291 42.097 40.800 0.010 0.000 1.198 98 D HN 0.811 nan 8.370 nan 0.000 0.446 99 S N 1.222 116.917 115.700 -0.008 0.000 2.688 99 S HA 0.497 4.967 4.470 0.000 0.000 0.275 99 S C -2.387 172.211 174.600 -0.004 0.000 1.175 99 S CA -0.890 57.309 58.200 -0.003 0.000 0.818 99 S CB 1.663 64.861 63.200 -0.002 0.000 1.157 99 S HN 0.132 nan 8.310 nan 0.000 0.482 100 P HA 0.073 nan 4.420 nan 0.000 0.223 100 P C 0.661 177.956 177.300 -0.009 0.000 1.151 100 P CA 1.007 64.108 63.100 0.001 0.000 0.787 100 P CB -0.018 31.689 31.700 0.011 0.000 0.788 101 Q N -0.779 119.016 119.800 -0.007 0.000 2.280 101 Q HA 0.347 4.687 4.340 0.000 0.000 0.202 101 Q C 0.728 176.679 176.000 -0.082 0.000 0.903 101 Q CA 0.086 55.866 55.803 -0.038 0.000 0.948 101 Q CB 0.199 28.970 28.738 0.055 0.000 1.058 101 Q HN 0.144 nan 8.270 nan 0.000 0.493 102 G N 1.634 110.403 108.800 -0.052 0.000 2.631 102 G HA2 -0.165 3.795 3.960 0.000 0.000 0.504 102 G HA3 -0.165 3.795 3.960 0.000 0.000 0.504 102 G C -2.976 171.900 174.900 -0.040 0.000 1.306 102 G CA -1.376 43.696 45.100 -0.047 0.000 0.897 102 G HN -0.060 nan 8.290 nan 0.000 0.520 103 P HA 0.443 nan 4.420 nan 0.000 0.264 103 P C 0.010 177.247 177.300 -0.105 0.000 1.229 103 P CA 1.134 64.179 63.100 -0.092 0.000 0.780 103 P CB 0.672 32.294 31.700 -0.129 0.000 0.808 104 A N 4.016 126.788 122.820 -0.080 0.000 2.312 104 A HA 0.462 4.782 4.320 0.000 0.000 0.326 104 A C -0.264 177.288 177.584 -0.054 0.000 1.172 104 A CA -0.627 51.377 52.037 -0.055 0.000 0.821 104 A CB 0.818 19.801 19.000 -0.028 0.000 1.166 104 A HN 0.310 nan 8.150 nan 0.000 0.493 105 V N 4.203 124.093 119.914 -0.040 0.000 2.427 105 V HA 0.275 4.395 4.120 0.000 0.000 0.268 105 V C 0.188 176.245 176.094 -0.062 0.000 1.046 105 V CA 0.029 62.328 62.300 -0.003 0.000 0.970 105 V CB -0.247 31.546 31.823 -0.049 0.000 1.001 105 V HN 0.902 nan 8.190 nan 0.000 0.476 106 K N 4.655 125.062 120.400 0.011 0.000 2.399 106 K HA 0.686 5.006 4.320 0.000 0.000 0.260 106 K C -0.637 176.018 176.600 0.092 0.000 1.049 106 K CA -0.934 55.358 56.287 0.009 0.000 0.890 106 K CB 2.322 34.833 32.500 0.019 0.000 1.430 106 K HN 0.259 nan 8.250 nan 0.000 0.459 107 L N -0.100 121.184 121.223 0.101 0.000 2.970 107 L HA 0.480 4.820 4.340 0.000 0.000 0.214 107 L C 0.209 177.152 176.870 0.121 0.000 1.317 107 L CA -0.572 54.370 54.840 0.169 0.000 1.187 107 L CB 1.207 43.362 42.059 0.160 0.000 2.155 107 L HN 0.708 nan 8.230 nan 0.000 0.554 108 S N -2.032 113.736 115.700 0.113 0.000 2.543 108 S HA 0.209 4.679 4.470 0.000 0.000 0.274 108 S C -0.332 174.310 174.600 0.070 0.000 1.149 108 S CA -0.599 57.651 58.200 0.083 0.000 0.866 108 S CB 1.788 65.043 63.200 0.091 0.000 1.111 108 S HN 0.580 nan 8.310 nan 0.000 0.457 109 Q N 0.896 120.726 119.800 0.050 0.000 2.331 109 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 109 Q C 0.484 176.509 176.000 0.042 0.000 0.944 109 Q CA 0.613 56.440 55.803 0.040 0.000 0.892 109 Q CB 0.139 28.893 28.738 0.028 0.000 0.983 109 Q HN 0.694 nan 8.270 nan 0.000 0.482 110 Q N 0.408 120.236 119.800 0.046 0.000 2.306 110 Q HA 0.408 4.748 4.340 0.000 0.000 0.269 110 Q C -0.767 175.267 176.000 0.057 0.000 1.053 110 Q CA -0.747 55.082 55.803 0.044 0.000 0.879 110 Q CB 1.117 29.876 28.738 0.035 0.000 1.344 110 Q HN -0.141 nan 8.270 nan 0.000 0.464 111 K N 0.661 121.093 120.400 0.052 0.000 2.355 111 K HA 0.281 4.601 4.320 0.000 0.000 0.270 111 K C -0.420 176.211 176.600 0.053 0.000 1.003 111 K CA -0.312 56.012 56.287 0.062 0.000 0.957 111 K CB 0.405 32.934 32.500 0.050 0.000 0.939 111 K HN 0.315 nan 8.250 nan 0.000 0.482 112 L N 3.882 125.142 121.223 0.062 0.000 2.329 112 L HA 0.435 4.775 4.340 0.000 0.000 0.279 112 L C -1.888 174.979 176.870 -0.004 0.000 1.014 112 L CA -2.171 52.689 54.840 0.033 0.000 0.814 112 L CB 0.834 42.928 42.059 0.059 0.000 1.257 112 L HN 0.580 nan 8.230 nan 0.000 0.424 113 P HA 0.125 nan 4.420 nan 0.000 0.275 113 P C 0.517 177.755 177.300 -0.104 0.000 1.228 113 P CA -0.376 62.688 63.100 -0.060 0.000 0.786 113 P CB 1.451 33.116 31.700 -0.058 0.000 0.927 114 E N 2.743 122.873 120.200 -0.116 0.000 2.169 114 E HA -0.267 4.083 4.350 0.000 0.000 0.202 114 E C 1.492 177.983 176.600 -0.183 0.000 1.016 114 E CA 1.906 58.206 56.400 -0.165 0.000 0.817 114 E CB -0.014 29.587 29.700 -0.165 0.000 0.736 114 E HN 0.518 nan 8.360 nan 0.000 0.462 115 K N -0.430 119.869 120.400 -0.167 0.000 2.280 115 K HA -0.134 4.186 4.320 0.000 0.000 0.202 115 K C 0.836 177.196 176.600 -0.399 0.000 1.047 115 K CA 1.525 57.691 56.287 -0.202 0.000 0.942 115 K CB 0.142 32.566 32.500 -0.126 0.000 0.739 115 K HN 0.066 nan 8.250 nan 0.000 0.457 116 D N 0.642 120.823 120.400 -0.365 0.000 2.349 116 D HA 0.070 4.710 4.640 0.000 0.000 0.214 116 D C 1.501 177.675 176.300 -0.211 0.000 1.063 116 D CA 0.324 54.076 54.000 -0.413 0.000 0.847 116 D CB 0.311 40.954 40.800 -0.263 0.000 0.933 116 D HN 0.480 nan 8.370 nan 0.000 0.513 117 I N -3.227 117.239 120.570 -0.173 0.000 3.718 117 I HA 0.152 4.322 4.170 0.000 0.000 0.297 117 I C 0.841 176.873 176.117 -0.142 0.000 1.220 117 I CA 0.177 61.426 61.300 -0.085 0.000 1.381 117 I CB -0.117 37.833 38.000 -0.085 0.000 1.238 117 I HN -0.273 nan 8.210 nan 0.000 0.448 118 L N 3.318 124.420 121.223 -0.202 0.000 2.437 118 L HA 0.223 4.563 4.340 0.000 0.000 0.243 118 L C 0.554 177.305 176.870 -0.199 0.000 1.346 118 L CA -0.335 54.391 54.840 -0.190 0.000 1.233 118 L CB 0.166 42.100 42.059 -0.209 0.000 1.436 118 L HN 0.384 nan 8.230 nan 0.000 0.416 119 V N -3.465 116.264 119.914 -0.310 0.000 3.330 119 V HA 0.341 4.461 4.120 0.000 0.000 0.309 119 V C 0.119 175.951 176.094 -0.437 0.000 1.481 119 V CA -0.296 61.796 62.300 -0.346 0.000 1.068 119 V CB -0.490 31.192 31.823 -0.235 0.000 0.935 119 V HN 0.111 nan 8.190 nan 0.000 0.453 120 F N 1.309 121.255 119.950 -0.007 0.000 2.507 120 F HA 0.834 5.361 4.527 -0.000 0.000 0.327 120 F C 0.111 175.809 175.800 -0.169 0.000 1.068 120 F CA -1.057 56.892 58.000 -0.086 0.000 0.965 120 F CB 1.990 40.898 39.000 -0.153 0.000 1.192 120 F HN -0.040 nan 8.300 nan 0.000 0.476 121 K N 1.901 122.291 120.400 -0.016 0.000 2.550 121 K HA 0.474 4.794 4.320 0.000 0.000 0.252 121 K C -1.919 174.617 176.600 -0.107 0.000 0.943 121 K CA -0.514 55.734 56.287 -0.064 0.000 0.806 121 K CB 1.183 33.665 32.500 -0.030 0.000 1.289 121 K HN 0.404 nan 8.250 nan 0.000 0.435 122 F N 2.161 122.125 119.950 0.023 0.000 2.399 122 F HA 0.260 4.787 4.527 -0.000 0.000 0.342 122 F C 0.508 176.382 175.800 0.122 0.000 1.106 122 F CA 0.044 58.066 58.000 0.037 0.000 1.196 122 F CB 1.271 40.173 39.000 -0.163 0.000 1.163 122 F HN 0.472 nan 8.300 nan 0.000 0.547 123 E N 3.991 124.458 120.200 0.445 0.000 2.255 123 E HA 0.143 4.493 4.350 0.000 0.000 0.256 123 E C -0.728 176.119 176.600 0.411 0.000 0.887 123 E CA -0.862 55.763 56.400 0.375 0.000 0.782 123 E CB 0.936 30.830 29.700 0.322 0.000 1.214 123 E HN 0.555 nan 8.360 nan 0.000 0.417 124 K N 2.965 123.598 120.400 0.388 0.000 2.550 124 K HA 0.011 4.331 4.320 0.000 0.000 0.280 124 K C -0.969 175.653 176.600 0.036 0.000 0.987 124 K CA 0.269 56.643 56.287 0.145 0.000 1.048 124 K CB 0.524 33.100 32.500 0.126 0.000 0.879 124 K HN 0.254 nan 8.250 nan 0.000 0.491 125 V N 4.078 123.931 119.914 -0.101 0.000 2.376 125 V HA 0.097 4.217 4.120 0.000 0.000 0.287 125 V C -0.530 175.503 176.094 -0.102 0.000 1.015 125 V CA -0.834 61.429 62.300 -0.062 0.000 0.834 125 V CB 1.555 33.342 31.823 -0.060 0.000 1.001 125 V HN 0.808 nan 8.190 nan 0.000 0.428 126 S N 3.723 119.393 115.700 -0.049 0.000 2.498 126 S HA 0.253 4.723 4.470 0.000 0.000 0.281 126 S C -0.163 174.448 174.600 0.019 0.000 1.265 126 S CA 0.073 58.244 58.200 -0.048 0.000 1.071 126 S CB -0.213 62.969 63.200 -0.030 0.000 0.894 126 S HN 0.852 nan 8.310 nan 0.000 0.491 127 H N 2.266 121.253 119.070 -0.138 0.000 2.808 127 H HA 0.404 4.960 4.556 0.000 0.000 0.268 127 H C 0.350 175.611 175.328 -0.110 0.000 1.306 127 H CA 0.015 56.004 56.048 -0.099 0.000 1.565 127 H CB -0.421 29.260 29.762 -0.134 0.000 1.632 127 H HN 0.633 nan 8.280 nan 0.000 0.525 128 S N 2.120 117.702 115.700 -0.196 0.000 3.366 128 S HA -0.356 4.115 4.470 0.000 0.000 0.625 128 S C 1.632 176.113 174.600 -0.197 0.000 2.797 128 S CA 1.169 59.247 58.200 -0.203 0.000 3.953 128 S CB -0.843 62.197 63.200 -0.267 0.000 0.301 128 S HN 0.866 nan 8.310 nan 0.000 1.237 129 N N 1.947 120.531 118.700 -0.194 0.000 2.331 129 N HA -0.073 4.667 4.740 0.000 0.000 0.180 129 N C 0.724 176.026 175.510 -0.347 0.000 1.019 129 N CA 1.035 53.957 53.050 -0.213 0.000 0.881 129 N CB -0.431 37.977 38.487 -0.132 0.000 0.972 129 N HN 0.656 nan 8.380 nan 0.000 0.435 130 I N 0.692 121.102 120.570 -0.267 0.000 2.588 130 I HA 0.078 4.249 4.170 0.000 0.000 0.283 130 I C -0.236 175.670 176.117 -0.352 0.000 1.119 130 I CA -0.136 61.018 61.300 -0.244 0.000 1.419 130 I CB -0.148 37.831 38.000 -0.035 0.000 1.394 130 I HN 0.029 nan 8.210 nan 0.000 0.562 131 H N 5.852 124.854 119.070 -0.113 0.000 3.291 131 H HA 0.331 4.887 4.556 0.000 0.000 0.256 131 H C -0.230 174.862 175.328 -0.394 0.000 1.315 131 H CA -0.238 55.653 56.048 -0.261 0.000 1.521 131 H CB 0.267 29.968 29.762 -0.101 0.000 1.621 131 H HN 0.442 nan 8.280 nan 0.000 0.498 132 V N 4.184 123.802 119.914 -0.493 0.000 2.732 132 V HA 0.330 4.450 4.120 0.000 0.000 0.310 132 V C -0.557 175.159 176.094 -0.629 0.000 1.053 132 V CA -0.727 61.316 62.300 -0.428 0.000 0.957 132 V CB 1.487 33.039 31.823 -0.451 0.000 1.018 132 V HN 0.514 nan 8.190 nan 0.000 0.452 133 Y N 1.120 121.455 120.300 0.058 0.000 2.479 133 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 133 Y C 0.075 176.122 175.900 0.244 0.000 1.055 133 Y CA -0.938 57.259 58.100 0.161 0.000 1.023 133 Y CB 1.901 40.464 38.460 0.171 0.000 1.287 133 Y HN 0.465 nan 8.280 nan 0.000 0.447 134 K N 1.822 122.472 120.400 0.417 0.000 2.090 134 K HA 0.620 4.940 4.320 0.000 0.000 0.249 134 K C -1.434 175.400 176.600 0.391 0.000 0.995 134 K CA -1.095 55.415 56.287 0.371 0.000 0.914 134 K CB 1.597 34.320 32.500 0.371 0.000 1.057 134 K HN 0.447 nan 8.250 nan 0.000 0.462 135 L N 2.386 123.780 121.223 0.285 0.000 2.322 135 L HA 0.436 4.776 4.340 0.000 0.000 0.281 135 L C -1.332 175.595 176.870 0.095 0.000 1.014 135 L CA -0.391 54.507 54.840 0.097 0.000 0.815 135 L CB 1.138 43.206 42.059 0.014 0.000 1.247 135 L HN 0.481 nan 8.230 nan 0.000 0.421 136 L N 4.355 125.567 121.223 -0.019 0.000 2.331 136 L HA 0.452 4.792 4.340 0.000 0.000 0.275 136 L C -1.349 175.568 176.870 0.079 0.000 1.022 136 L CA -0.790 53.969 54.840 -0.134 0.000 0.812 136 L CB 1.741 43.637 42.059 -0.272 0.000 1.257 136 L HN 0.581 nan 8.230 nan 0.000 0.435 137 Y N 2.062 122.307 120.300 -0.092 0.000 2.335 137 Y HA 0.480 5.030 4.550 0.000 0.000 0.338 137 Y C -0.815 175.010 175.900 -0.124 0.000 0.977 137 Y CA -1.565 56.496 58.100 -0.066 0.000 1.114 137 Y CB 1.167 39.619 38.460 -0.014 0.000 1.182 137 Y HN 0.490 nan 8.280 nan 0.000 0.463 138 c N 6.016 124.264 118.600 -0.587 0.000 2.351 138 c HA 0.430 5.000 4.570 0.000 0.000 0.326 138 c C -0.409 173.194 174.090 -0.812 0.000 1.272 138 c CA -0.908 55.072 56.329 -0.582 0.000 1.650 138 c CB 0.639 42.974 42.510 -0.292 0.000 2.257 138 c HN 0.774 nan 8.230 nan 0.000 0.505 139 Q N 3.807 123.189 119.800 -0.696 0.000 2.307 139 Q HA 0.180 4.520 4.340 0.000 0.000 0.261 139 Q C 0.828 176.599 176.000 -0.382 0.000 1.051 139 Q CA 0.253 55.694 55.803 -0.603 0.000 0.911 139 Q CB 0.340 28.814 28.738 -0.441 0.000 1.227 139 Q HN 0.801 nan 8.270 nan 0.000 0.418 146 K N 4.585 124.900 120.400 -0.142 0.000 2.508 146 K HA 0.900 5.220 4.320 0.000 0.000 0.260 146 K C -1.597 174.890 176.600 -0.188 0.000 0.949 146 K CA -0.777 55.430 56.287 -0.135 0.000 0.834 146 K CB 2.225 34.658 32.500 -0.113 0.000 1.365 146 K HN 0.602 nan 8.250 nan 0.000 0.437 147 c N 1.872 120.376 118.600 -0.160 0.000 2.356 147 c HA 0.410 4.980 4.570 0.000 0.000 0.324 147 c C -0.579 173.412 174.090 -0.165 0.000 1.167 147 c CA -0.662 55.547 56.329 -0.201 0.000 1.420 147 c CB -0.097 42.299 42.510 -0.190 0.000 2.036 147 c HN 0.940 nan 8.230 nan 0.000 0.435 148 D N 0.644 120.952 120.400 -0.153 0.000 2.520 148 D HA 0.108 4.748 4.640 0.000 0.000 0.223 148 D C 0.333 176.625 176.300 -0.012 0.000 1.186 148 D CA 0.353 54.317 54.000 -0.059 0.000 0.821 148 D CB 0.528 41.314 40.800 -0.024 0.000 1.072 148 D HN 0.663 nan 8.370 nan 0.000 0.518 149 Q N -0.177 119.566 119.800 -0.094 0.000 2.387 149 Q HA 0.543 4.883 4.340 0.000 0.000 0.273 149 Q C -1.196 174.743 176.000 -0.102 0.000 1.089 149 Q CA -0.836 54.993 55.803 0.044 0.000 0.824 149 Q CB 2.377 31.200 28.738 0.142 0.000 1.367 149 Q HN -0.011 nan 8.270 nan 0.000 0.443 150 Y N 0.261 120.630 120.300 0.114 0.000 2.446 150 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 150 Y C -0.379 175.591 175.900 0.116 0.000 0.984 150 Y CA -1.013 57.158 58.100 0.118 0.000 1.058 150 Y CB 1.035 39.549 38.460 0.089 0.000 1.220 150 Y HN 0.464 nan 8.280 nan 0.000 0.455 151 I N 1.883 122.604 120.570 0.252 0.000 2.581 151 I HA 0.559 4.729 4.170 0.000 0.000 0.288 151 I C 0.820 177.030 176.117 0.155 0.000 1.047 151 I CA 0.554 61.961 61.300 0.178 0.000 1.374 151 I CB 0.632 38.727 38.000 0.158 0.000 1.423 151 I HN 0.771 nan 8.210 nan 0.000 0.549 152 G N 4.889 113.752 108.800 0.105 0.000 2.870 152 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 152 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 152 G C -1.347 173.590 174.900 0.062 0.000 1.324 152 G CA -0.515 44.632 45.100 0.078 0.000 0.808 152 G HN 0.275 nan 8.290 nan 0.000 0.535 153 I N 0.144 120.744 120.570 0.050 0.000 2.562 153 I HA 0.484 4.654 4.170 0.000 0.000 0.301 153 I C -1.061 175.125 176.117 0.114 0.000 1.003 153 I CA -0.649 60.685 61.300 0.057 0.000 1.127 153 I CB 1.731 39.745 38.000 0.023 0.000 1.304 153 I HN 0.637 nan 8.210 nan 0.000 0.446 154 H N 4.672 123.737 119.070 -0.009 0.000 3.240 154 H HA 0.404 4.960 4.556 0.000 0.000 0.326 154 H C -0.940 174.384 175.328 -0.007 0.000 1.015 154 H CA -0.531 55.511 56.048 -0.009 0.000 1.504 154 H CB 0.906 30.664 29.762 -0.006 0.000 1.754 154 H HN 0.412 nan 8.280 nan 0.000 0.505 155 R N 3.358 123.682 120.500 -0.293 0.000 2.296 155 R HA 0.165 4.505 4.340 0.000 0.000 0.323 155 R C -0.135 175.964 176.300 -0.336 0.000 1.067 155 R CA -0.478 55.485 56.100 -0.228 0.000 0.946 155 R CB 0.306 30.524 30.300 -0.136 0.000 0.991 155 R HN 0.683 nan 8.270 nan 0.000 0.448 156 D N 1.409 121.691 120.400 -0.197 0.000 2.414 156 D HA -0.024 4.617 4.640 0.000 0.000 0.259 156 D C 1.006 177.249 176.300 -0.095 0.000 1.269 156 D CA -0.649 53.266 54.000 -0.141 0.000 1.028 156 D CB 0.565 41.334 40.800 -0.052 0.000 1.093 156 D HN 0.327 nan 8.370 nan 0.000 0.545 157 R N -0.508 119.958 120.500 -0.056 0.000 2.139 157 R HA -0.194 4.146 4.340 0.000 0.000 0.243 157 R C 0.606 176.887 176.300 -0.032 0.000 1.145 157 R CA 1.519 57.596 56.100 -0.038 0.000 0.976 157 R CB -0.296 29.993 30.300 -0.019 0.000 0.866 157 R HN 0.432 nan 8.270 nan 0.000 0.449 158 N N -1.237 117.445 118.700 -0.030 0.000 2.398 158 N HA 0.109 4.849 4.740 0.000 0.000 0.188 158 N C 0.722 176.216 175.510 -0.026 0.000 1.122 158 N CA 0.909 53.945 53.050 -0.024 0.000 0.866 158 N CB 1.198 39.674 38.487 -0.019 0.000 0.970 158 N HN 0.488 nan 8.380 nan 0.000 0.462 159 G N -0.101 108.676 108.800 -0.038 0.000 2.313 159 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 159 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 159 G C -0.146 174.732 174.900 -0.036 0.000 1.023 159 G CA -0.510 44.568 45.100 -0.036 0.000 0.626 159 G HN 0.289 nan 8.290 nan 0.000 0.503 160 N N 1.430 120.111 118.700 -0.032 0.000 2.132 160 N HA 0.016 4.756 4.740 0.000 0.000 0.280 160 N C 0.553 176.045 175.510 -0.030 0.000 1.318 160 N CA 0.665 53.699 53.050 -0.026 0.000 0.822 160 N CB 0.131 38.603 38.487 -0.025 0.000 1.058 160 N HN 0.536 nan 8.380 nan 0.000 0.489 161 R N 2.953 123.444 120.500 -0.014 0.000 4.071 161 R HA 0.118 4.458 4.340 0.000 0.000 0.220 161 R C 0.210 176.511 176.300 0.002 0.000 1.614 161 R CA -0.339 55.758 56.100 -0.005 0.000 1.505 161 R CB 0.196 30.506 30.300 0.017 0.000 1.384 161 R HN 0.259 nan 8.270 nan 0.000 0.758 162 R N 0.867 121.367 120.500 0.001 0.000 2.640 162 R HA -0.010 4.330 4.340 0.000 0.000 0.270 162 R C -0.171 176.134 176.300 0.009 0.000 1.024 162 R CA -0.160 55.939 56.100 -0.001 0.000 1.085 162 R CB 0.365 30.675 30.300 0.016 0.000 0.963 162 R HN 0.042 nan 8.270 nan 0.000 0.426 163 L N 3.698 124.901 121.223 -0.033 0.000 2.281 163 L HA 0.230 4.570 4.340 0.000 0.000 0.285 163 L C 0.084 176.948 176.870 -0.010 0.000 1.074 163 L CA 0.242 55.065 54.840 -0.027 0.000 0.817 163 L CB 1.209 43.208 42.059 -0.100 0.000 1.168 163 L HN 0.459 nan 8.230 nan 0.000 0.434 164 V N 1.068 120.995 119.914 0.020 0.000 3.202 164 V HA 0.609 4.729 4.120 0.000 0.000 0.306 164 V C -0.542 175.568 176.094 0.025 0.000 1.283 164 V CA -1.052 61.252 62.300 0.006 0.000 1.065 164 V CB 2.056 33.881 31.823 0.003 0.000 1.079 164 V HN 0.116 nan 8.190 nan 0.000 0.448 165 V N 1.836 121.757 119.914 0.011 0.000 2.356 165 V HA 0.522 4.642 4.120 0.000 0.000 0.258 165 V C 0.572 176.690 176.094 0.040 0.000 1.065 165 V CA 0.729 63.063 62.300 0.056 0.000 0.935 165 V CB 0.310 32.180 31.823 0.078 0.000 1.061 165 V HN 1.150 nan 8.190 nan 0.000 0.484 166 T N 2.478 117.065 114.554 0.055 0.000 2.918 166 T HA 0.367 4.717 4.350 0.000 0.000 0.286 166 T C 0.789 175.525 174.700 0.059 0.000 1.026 166 T CA -0.584 61.532 62.100 0.028 0.000 1.031 166 T CB 1.710 70.587 68.868 0.015 0.000 1.046 166 T HN 0.864 nan 8.240 nan 0.000 0.479 167 E N 1.683 121.905 120.200 0.037 0.000 2.403 167 E HA 0.362 4.712 4.350 0.000 0.000 0.188 167 E C 0.285 176.893 176.600 0.012 0.000 1.056 167 E CA -0.309 56.117 56.400 0.043 0.000 0.892 167 E CB 0.333 30.052 29.700 0.032 0.000 1.049 167 E HN 0.503 nan 8.360 nan 0.000 0.465 168 E N 0.430 120.633 120.200 0.006 0.000 2.377 168 E HA 0.214 4.564 4.350 0.000 0.000 0.266 168 E C -1.220 175.375 176.600 -0.009 0.000 1.111 168 E CA -0.529 55.861 56.400 -0.016 0.000 0.889 168 E CB 0.295 29.985 29.700 -0.015 0.000 1.644 168 E HN 0.159 nan 8.360 nan 0.000 0.464 169 N N -0.181 118.502 118.700 -0.027 0.000 2.740 169 N HA -0.141 4.599 4.740 0.000 0.000 0.248 169 N C -2.535 172.965 175.510 -0.015 0.000 1.062 169 N CA 0.503 53.532 53.050 -0.036 0.000 0.704 169 N CB -0.981 37.502 38.487 -0.007 0.000 0.968 169 N HN 0.238 nan 8.380 nan 0.000 0.547 170 P HA 0.075 nan 4.420 nan 0.000 0.276 170 P C 0.218 177.551 177.300 0.055 0.000 1.230 170 P CA -0.046 63.073 63.100 0.032 0.000 0.776 170 P CB 0.902 32.596 31.700 -0.011 0.000 0.888 171 L N 3.506 124.795 121.223 0.109 0.000 2.462 171 L HA 0.106 4.446 4.340 0.000 0.000 0.272 171 L C 0.989 177.967 176.870 0.180 0.000 1.166 171 L CA 0.596 55.518 54.840 0.136 0.000 0.880 171 L CB 0.031 42.185 42.059 0.159 0.000 1.142 171 L HN 0.374 nan 8.230 nan 0.000 0.473 172 E N 5.283 125.597 120.200 0.189 0.000 2.199 172 E HA 0.582 4.932 4.350 0.000 0.000 0.265 172 E C -1.258 175.487 176.600 0.241 0.000 0.882 172 E CA -0.615 55.915 56.400 0.217 0.000 0.759 172 E CB 2.428 32.276 29.700 0.247 0.000 1.148 172 E HN 0.408 nan 8.360 nan 0.000 0.412 173 L N 1.514 122.890 121.223 0.254 0.000 2.327 173 L HA 0.682 5.022 4.340 0.000 0.000 0.258 173 L C -0.630 176.373 176.870 0.222 0.000 1.024 173 L CA -1.345 53.652 54.840 0.261 0.000 0.825 173 L CB 1.895 44.146 42.059 0.320 0.000 1.386 173 L HN 0.300 nan 8.230 nan 0.000 0.417 174 V N -0.371 119.667 119.914 0.207 0.000 2.656 174 V HA 0.612 4.733 4.120 0.000 0.000 0.307 174 V C -0.785 175.413 176.094 0.174 0.000 1.051 174 V CA -0.725 61.681 62.300 0.178 0.000 0.893 174 V CB 1.783 33.702 31.823 0.161 0.000 0.999 174 V HN 0.577 nan 8.190 nan 0.000 0.426 175 L N 5.157 126.451 121.223 0.119 0.000 2.262 175 L HA 0.570 4.910 4.340 0.000 0.000 0.288 175 L C -0.555 176.439 176.870 0.207 0.000 1.035 175 L CA -0.498 54.398 54.840 0.093 0.000 0.820 175 L CB 1.407 43.347 42.059 -0.199 0.000 1.204 175 L HN 0.578 nan 8.230 nan 0.000 0.424 176 L N 4.125 125.539 121.223 0.318 0.000 2.272 176 L HA 0.390 4.730 4.340 0.000 0.000 0.289 176 L C 0.199 177.300 176.870 0.384 0.000 1.032 176 L CA -0.482 54.561 54.840 0.339 0.000 0.810 176 L CB 1.051 43.299 42.059 0.315 0.000 1.205 176 L HN 0.380 nan 8.230 nan 0.000 0.422 177 K N 3.880 124.453 120.400 0.289 0.000 2.524 177 K HA 0.431 4.752 4.320 0.000 0.000 0.279 177 K C -0.507 176.015 176.600 -0.131 0.000 0.993 177 K CA 0.868 57.086 56.287 -0.114 0.000 1.030 177 K CB 0.455 32.912 32.500 -0.072 0.000 0.891 177 K HN 0.762 nan 8.250 nan 0.000 0.488 178 A N 3.857 126.418 122.820 -0.431 0.000 2.288 178 A HA 0.513 4.833 4.320 0.000 0.000 0.328 178 A C -0.674 176.763 177.584 -0.245 0.000 1.123 178 A CA -0.740 51.048 52.037 -0.415 0.000 0.861 178 A CB 0.479 18.944 19.000 -0.892 0.000 1.272 178 A HN 0.870 nan 8.150 nan 0.000 0.490 179 K N 0.000 120.327 120.400 -0.121 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 179 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543