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 3i2b_1_B DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.011 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 R N -0.559 119.933 120.500 -0.013 0.000 2.528 9 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 9 R C -0.540 175.748 176.300 -0.020 0.000 1.056 9 R CA -0.196 55.895 56.100 -0.015 0.000 1.117 9 R CB 1.616 31.906 30.300 -0.017 0.000 1.085 9 R HN 0.290 nan 8.270 nan 0.000 0.530 10 C N 0.669 119.956 119.300 -0.022 0.000 2.712 10 C HA 0.355 4.815 4.460 -0.000 0.000 0.308 10 C C -0.681 174.287 174.990 -0.037 0.000 1.201 10 C CA -0.957 58.045 59.018 -0.027 0.000 1.554 10 C CB 2.130 29.858 27.740 -0.020 0.000 2.117 10 C HN 0.619 nan 8.230 nan 0.000 0.480 11 Q N 1.103 120.873 119.800 -0.050 0.000 2.245 11 Q HA 0.784 5.124 4.340 -0.000 0.000 0.256 11 Q C -0.300 175.662 176.000 -0.062 0.000 0.942 11 Q CA -0.002 55.758 55.803 -0.072 0.000 0.896 11 Q CB 2.148 30.822 28.738 -0.107 0.000 1.272 11 Q HN 0.936 nan 8.270 nan 0.000 0.442 12 A N 1.993 124.780 122.820 -0.055 0.000 2.609 12 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 12 A C -1.385 176.187 177.584 -0.020 0.000 1.096 12 A CA -0.706 51.309 52.037 -0.036 0.000 0.684 12 A CB 1.655 20.646 19.000 -0.015 0.000 1.282 12 A HN 0.652 nan 8.150 nan 0.000 0.412 13 Q N 0.162 119.952 119.800 -0.016 0.000 2.316 13 Q HA 0.623 4.962 4.340 -0.000 0.000 0.264 13 Q C -1.302 174.719 176.000 0.035 0.000 0.987 13 Q CA -0.677 55.130 55.803 0.006 0.000 0.852 13 Q CB 2.463 31.182 28.738 -0.032 0.000 1.287 13 Q HN 0.474 nan 8.270 nan 0.000 0.448 14 V N 1.738 121.684 119.914 0.054 0.000 2.540 14 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 14 V C -0.588 175.547 176.094 0.068 0.000 1.035 14 V CA -0.542 61.790 62.300 0.054 0.000 0.873 14 V CB 2.078 33.929 31.823 0.047 0.000 0.992 14 V HN 0.741 nan 8.190 nan 0.000 0.428 15 S N 3.831 119.573 115.700 0.070 0.000 2.542 15 S HA 0.764 5.234 4.470 -0.000 0.000 0.293 15 S C -0.633 174.009 174.600 0.070 0.000 1.089 15 S CA -0.783 57.466 58.200 0.080 0.000 0.961 15 S CB 2.156 65.413 63.200 0.095 0.000 1.062 15 S HN 0.742 nan 8.310 nan 0.000 0.483 16 R N 1.270 121.816 120.500 0.076 0.000 2.628 16 R HA 0.516 4.856 4.340 -0.000 0.000 0.288 16 R C -1.072 175.278 176.300 0.083 0.000 0.980 16 R CA -0.696 55.446 56.100 0.070 0.000 0.891 16 R CB 1.373 31.710 30.300 0.063 0.000 1.188 16 R HN 0.657 nan 8.270 nan 0.000 0.450 17 R N 5.693 126.237 120.500 0.074 0.000 2.393 17 R HA 0.504 4.844 4.340 -0.000 0.000 0.310 17 R C -0.533 175.813 176.300 0.076 0.000 0.968 17 R CA -0.514 55.635 56.100 0.081 0.000 0.867 17 R CB 0.825 31.157 30.300 0.053 0.000 1.124 17 R HN 0.681 nan 8.270 nan 0.000 0.450 18 I N -0.374 120.257 120.570 0.102 0.000 3.145 18 I HA 0.650 4.820 4.170 -0.000 0.000 0.313 18 I C -0.911 175.281 176.117 0.125 0.000 1.122 18 I CA -1.048 60.317 61.300 0.109 0.000 0.987 18 I CB 2.546 40.626 38.000 0.133 0.000 1.236 18 I HN 0.615 nan 8.210 nan 0.000 0.453 19 S N 1.411 117.185 115.700 0.123 0.000 2.599 19 S HA 0.866 5.336 4.470 -0.000 0.000 0.294 19 S C -0.816 173.916 174.600 0.220 0.000 1.094 19 S CA -0.657 57.609 58.200 0.110 0.000 0.931 19 S CB 1.842 65.048 63.200 0.011 0.000 1.093 19 S HN 0.808 nan 8.310 nan 0.000 0.488 20 F N -1.488 118.519 119.950 0.095 0.000 2.613 20 F HA 0.855 5.382 4.527 0.000 0.000 0.310 20 F C -0.881 174.957 175.800 0.063 0.000 1.085 20 F CA -0.954 57.087 58.000 0.068 0.000 0.945 20 F CB 1.298 40.330 39.000 0.054 0.000 1.298 20 F HN 0.477 nan 8.300 nan 0.000 0.455 21 S N 1.630 117.371 115.700 0.069 0.000 2.462 21 S HA 0.899 5.369 4.470 -0.000 0.000 0.294 21 S C -0.530 174.107 174.600 0.060 0.000 1.144 21 S CA -0.321 57.827 58.200 -0.086 0.000 1.088 21 S CB 1.198 64.166 63.200 -0.387 0.000 1.009 21 S HN 1.056 nan 8.310 nan 0.000 0.484 22 A N 2.232 125.134 122.820 0.136 0.000 2.587 22 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 22 A C -0.405 177.218 177.584 0.065 0.000 1.087 22 A CA -0.860 51.267 52.037 0.151 0.000 0.692 22 A CB 1.282 20.444 19.000 0.270 0.000 1.291 22 A HN 0.824 nan 8.150 nan 0.000 0.407 23 S N 0.015 115.728 115.700 0.021 0.000 2.638 23 S HA 0.933 5.403 4.470 -0.000 0.000 0.298 23 S C -0.372 174.248 174.600 0.033 0.000 1.111 23 S CA -0.009 58.172 58.200 -0.031 0.000 1.027 23 S CB 1.036 64.211 63.200 -0.042 0.000 1.064 23 S HN 1.754 nan 8.310 nan 0.000 0.525 24 H N -0.909 118.013 119.070 -0.246 0.000 2.932 24 H HA 0.721 5.277 4.556 -0.000 0.000 0.307 24 H C -1.166 174.033 175.328 -0.215 0.000 1.391 24 H CA -1.340 54.590 56.048 -0.197 0.000 1.130 24 H CB 1.339 31.006 29.762 -0.158 0.000 1.836 24 H HN 0.847 nan 8.280 nan 0.000 0.522 25 R N 1.734 122.106 120.500 -0.214 0.000 2.564 25 R HA 0.404 4.744 4.340 -0.000 0.000 0.284 25 R C -1.681 174.510 176.300 -0.181 0.000 1.031 25 R CA -0.782 55.206 56.100 -0.187 0.000 0.904 25 R CB 1.764 32.031 30.300 -0.055 0.000 1.199 25 R HN 0.649 nan 8.270 nan 0.000 0.443 26 L N 6.436 127.467 121.223 -0.321 0.000 2.278 26 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 26 L C -0.909 175.697 176.870 -0.440 0.000 1.072 26 L CA -0.512 53.968 54.840 -0.599 0.000 0.819 26 L CB 0.418 41.866 42.059 -1.019 0.000 1.176 26 L HN 0.743 nan 8.230 nan 0.000 0.435 27 Y N 1.152 121.165 120.300 -0.478 0.000 2.620 27 Y HA 0.478 5.028 4.550 -0.000 0.000 0.331 27 Y C -1.001 174.908 175.900 0.015 0.000 1.173 27 Y CA -1.090 56.951 58.100 -0.099 0.000 1.076 27 Y CB 1.412 39.845 38.460 -0.044 0.000 1.336 27 Y HN 0.327 nan 8.280 nan 0.000 0.459 28 S N 1.478 117.206 115.700 0.048 0.000 2.489 28 S HA 0.364 4.834 4.470 -0.000 0.000 0.291 28 S C 0.224 174.796 174.600 -0.046 0.000 1.151 28 S CA -0.771 57.381 58.200 -0.079 0.000 1.082 28 S CB 1.252 64.540 63.200 0.147 0.000 1.019 28 S HN 0.815 nan 8.310 nan 0.000 0.492 29 K N 2.793 123.015 120.400 -0.298 0.000 2.442 29 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 29 K C -0.293 175.896 176.600 -0.684 0.000 1.042 29 K CA 1.152 57.167 56.287 -0.453 0.000 0.958 29 K CB -0.138 31.902 32.500 -0.767 0.000 0.766 29 K HN 0.640 nan 8.250 nan 0.000 0.474 30 F N 0.725 120.707 119.950 0.053 0.000 2.850 30 F HA 0.319 4.846 4.527 -0.000 0.000 0.306 30 F C -0.090 175.739 175.800 0.048 0.000 1.162 30 F CA -0.419 57.606 58.000 0.041 0.000 1.327 30 F CB 0.211 39.222 39.000 0.019 0.000 0.953 30 F HN -0.231 nan 8.300 nan 0.000 0.507 31 L N -0.468 120.841 121.223 0.142 0.000 2.393 31 L HA 0.493 4.833 4.340 -0.000 0.000 0.260 31 L C 0.387 177.311 176.870 0.090 0.000 1.002 31 L CA -1.178 53.733 54.840 0.118 0.000 0.818 31 L CB 2.303 44.434 42.059 0.120 0.000 1.369 31 L HN 0.083 nan 8.230 nan 0.000 0.412 32 S N -0.798 114.943 115.700 0.068 0.000 2.596 32 S HA 0.062 4.532 4.470 -0.000 0.000 0.260 32 S C 0.465 175.100 174.600 0.057 0.000 1.336 32 S CA -0.314 57.917 58.200 0.052 0.000 0.993 32 S CB 0.810 64.032 63.200 0.037 0.000 0.923 32 S HN 0.637 nan 8.310 nan 0.000 0.567 33 D N 0.792 121.217 120.400 0.041 0.000 2.097 33 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 33 D C 2.167 178.492 176.300 0.041 0.000 0.989 33 D CA 1.604 55.628 54.000 0.040 0.000 0.827 33 D CB -0.897 39.913 40.800 0.017 0.000 0.966 33 D HN 0.724 nan 8.370 nan 0.000 0.456 34 E N 0.877 121.094 120.200 0.028 0.000 2.085 34 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 34 E C 1.850 178.460 176.600 0.017 0.000 0.994 34 E CA 1.552 57.963 56.400 0.019 0.000 0.801 34 E CB -0.317 29.390 29.700 0.011 0.000 0.743 34 E HN 0.519 nan 8.360 nan 0.000 0.453 35 E N -0.228 119.985 120.200 0.022 0.000 2.107 35 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 35 E C 2.414 179.017 176.600 0.004 0.000 0.982 35 E CA 1.032 57.435 56.400 0.005 0.000 0.809 35 E CB -0.204 29.505 29.700 0.015 0.000 0.756 35 E HN 0.330 nan 8.360 nan 0.000 0.459 36 N N 0.916 119.661 118.700 0.075 0.000 2.166 36 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 36 N C 1.874 177.479 175.510 0.158 0.000 1.019 36 N CA 0.709 53.866 53.050 0.178 0.000 0.856 36 N CB -0.102 38.537 38.487 0.254 0.000 0.993 36 N HN 0.111 nan 8.380 nan 0.000 0.426 37 L N 1.817 123.094 121.223 0.089 0.000 2.072 37 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 37 L C 2.222 179.107 176.870 0.026 0.000 1.079 37 L CA 1.725 56.605 54.840 0.068 0.000 0.752 37 L CB -0.587 41.495 42.059 0.039 0.000 0.906 37 L HN -0.021 nan 8.230 nan 0.000 0.436 38 K N -0.867 119.527 120.400 -0.010 0.000 2.057 38 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 38 K C 2.128 178.679 176.600 -0.082 0.000 1.049 38 K CA 1.989 58.253 56.287 -0.038 0.000 0.931 38 K CB -0.263 32.212 32.500 -0.042 0.000 0.714 38 K HN 0.346 nan 8.250 nan 0.000 0.440 39 L N -0.416 120.705 121.223 -0.170 0.000 2.095 39 L HA 0.057 4.397 4.340 -0.000 0.000 0.204 39 L C 1.363 178.013 176.870 -0.367 0.000 1.080 39 L CA 1.438 56.068 54.840 -0.350 0.000 0.759 39 L CB -0.047 41.643 42.059 -0.614 0.000 0.914 39 L HN 0.108 nan 8.230 nan 0.000 0.439 40 F N -0.320 119.639 119.950 0.016 0.000 2.721 40 F HA 0.441 4.968 4.527 -0.000 0.000 0.301 40 F C 1.872 177.667 175.800 -0.008 0.000 1.096 40 F CA 0.097 58.104 58.000 0.012 0.000 1.308 40 F CB -0.867 38.149 39.000 0.026 0.000 1.086 40 F HN 0.184 nan 8.300 nan 0.000 0.587 41 G N 2.072 110.949 108.800 0.128 0.000 2.672 41 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.324 41 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.324 41 G C 1.534 176.461 174.900 0.044 0.000 1.286 41 G CA 0.938 46.076 45.100 0.063 0.000 1.004 41 G HN 0.398 nan 8.290 nan 0.000 0.548 42 K N -0.220 120.177 120.400 -0.005 0.000 2.280 42 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 42 K C 2.337 178.858 176.600 -0.131 0.000 1.047 42 K CA 1.832 58.083 56.287 -0.060 0.000 0.942 42 K CB -0.600 31.855 32.500 -0.075 0.000 0.739 42 K HN 0.437 nan 8.250 nan 0.000 0.457 43 C N 2.030 121.260 119.300 -0.116 0.000 2.449 43 C HA -0.012 4.448 4.460 -0.000 0.000 0.283 43 C C 2.084 177.044 174.990 -0.050 0.000 1.453 43 C CA 0.376 59.285 59.018 -0.181 0.000 1.779 43 C CB -1.673 26.041 27.740 -0.044 0.000 1.779 43 C HN 0.607 nan 8.230 nan 0.000 0.546 44 N N 1.658 120.374 118.700 0.027 0.000 2.398 44 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 44 N C 0.194 175.709 175.510 0.008 0.000 1.122 44 N CA -0.062 53.020 53.050 0.053 0.000 0.866 44 N CB -0.277 38.303 38.487 0.153 0.000 0.970 44 N HN 0.492 nan 8.380 nan 0.000 0.462 45 N N 1.897 120.592 118.700 -0.007 0.000 2.223 45 N HA -0.058 4.682 4.740 -0.000 0.000 0.271 45 N C -1.756 173.737 175.510 -0.028 0.000 1.315 45 N CA -0.864 52.178 53.050 -0.014 0.000 0.835 45 N CB 1.053 39.534 38.487 -0.010 0.000 1.066 45 N HN 0.067 nan 8.380 nan 0.000 0.486 46 P HA -0.124 nan 4.420 nan 0.000 0.216 46 P C 0.129 177.379 177.300 -0.084 0.000 1.150 46 P CA 1.260 64.308 63.100 -0.085 0.000 0.837 46 P CB 0.195 31.851 31.700 -0.074 0.000 0.786 47 N N -0.917 117.754 118.700 -0.049 0.000 2.383 47 N HA 0.154 4.894 4.740 -0.000 0.000 0.192 47 N C 1.021 176.514 175.510 -0.028 0.000 1.141 47 N CA 0.952 53.977 53.050 -0.041 0.000 0.851 47 N CB 0.163 38.633 38.487 -0.029 0.000 0.976 47 N HN 0.116 nan 8.380 nan 0.000 0.465 48 G N 0.740 109.532 108.800 -0.013 0.000 2.710 48 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.668 48 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.668 48 G C -0.824 174.126 174.900 0.084 0.000 1.320 48 G CA -0.269 44.835 45.100 0.006 0.000 0.860 48 G HN 0.505 nan 8.290 nan 0.000 0.538 49 H N -1.412 117.622 119.070 -0.060 0.000 2.984 49 H HA 0.869 5.425 4.556 -0.000 0.000 0.277 49 H C 0.212 175.477 175.328 -0.106 0.000 1.502 49 H CA -0.148 55.845 56.048 -0.092 0.000 1.195 49 H CB 1.365 31.059 29.762 -0.114 0.000 1.866 49 H HN 2.150 nan 8.280 nan 0.000 0.594 50 G N -0.752 107.835 108.800 -0.355 0.000 2.682 50 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 50 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 50 G C -1.962 172.467 174.900 -0.784 0.000 1.425 50 G CA -0.663 44.153 45.100 -0.474 0.000 0.807 50 G HN 0.758 nan 8.290 nan 0.000 0.482 51 H N -0.064 118.875 119.070 -0.218 0.000 3.012 51 H HA 0.330 4.886 4.556 -0.000 0.000 0.367 51 H C -0.788 174.337 175.328 -0.338 0.000 1.211 51 H CA -0.836 54.981 56.048 -0.384 0.000 1.139 51 H CB 2.121 31.346 29.762 -0.895 0.000 1.838 51 H HN 0.354 nan 8.280 nan 0.000 0.550 52 N N 2.377 120.978 118.700 -0.164 0.000 2.555 52 N HA 0.072 4.812 4.740 -0.000 0.000 0.244 52 N C -0.550 174.797 175.510 -0.271 0.000 1.114 52 N CA 0.001 52.943 53.050 -0.179 0.000 0.963 52 N CB -0.076 38.343 38.487 -0.114 0.000 1.276 52 N HN 0.330 nan 8.380 nan 0.000 0.510 53 Y N 1.028 121.027 120.300 -0.501 0.000 2.411 53 Y HA 0.069 4.619 4.550 0.000 0.000 0.333 53 Y C 1.194 176.856 175.900 -0.396 0.000 1.186 53 Y CA 0.322 58.071 58.100 -0.585 0.000 1.381 53 Y CB 0.941 38.677 38.460 -1.206 0.000 1.273 53 Y HN 0.047 nan 8.280 nan 0.000 0.546 54 K N 2.333 122.735 120.400 0.004 0.000 2.221 54 K HA 0.672 4.992 4.320 -0.000 0.000 0.258 54 K C -1.464 175.271 176.600 0.226 0.000 0.944 54 K CA -0.871 55.451 56.287 0.058 0.000 0.823 54 K CB 2.130 34.578 32.500 -0.087 0.000 1.113 54 K HN 0.310 nan 8.250 nan 0.000 0.431 55 V N 2.678 122.729 119.914 0.229 0.000 2.588 55 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 55 V C -0.579 175.646 176.094 0.218 0.000 1.042 55 V CA -1.004 61.456 62.300 0.265 0.000 0.877 55 V CB 1.905 33.903 31.823 0.291 0.000 0.996 55 V HN 0.447 nan 8.190 nan 0.000 0.425 56 V N 5.211 125.260 119.914 0.226 0.000 2.357 56 V HA 0.462 4.582 4.120 -0.000 0.000 0.284 56 V C -0.209 175.980 176.094 0.157 0.000 1.018 56 V CA -0.582 61.829 62.300 0.184 0.000 0.841 56 V CB 1.805 33.753 31.823 0.209 0.000 0.991 56 V HN 0.615 nan 8.190 nan 0.000 0.437 57 V N 4.297 124.288 119.914 0.127 0.000 2.370 57 V HA 0.461 4.581 4.120 -0.000 0.000 0.283 57 V C 0.284 176.434 176.094 0.094 0.000 1.023 57 V CA -0.177 62.184 62.300 0.102 0.000 0.857 57 V CB 1.950 33.816 31.823 0.071 0.000 0.985 57 V HN 0.941 nan 8.190 nan 0.000 0.443 58 T N 4.983 119.601 114.554 0.106 0.000 2.779 58 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 58 T C -0.165 174.591 174.700 0.092 0.000 0.987 58 T CA -0.411 61.766 62.100 0.128 0.000 0.966 58 T CB 1.528 70.529 68.868 0.221 0.000 0.933 58 T HN 0.635 nan 8.240 nan 0.000 0.442 59 V N 1.164 121.114 119.914 0.061 0.000 2.975 59 V HA 0.832 4.951 4.120 -0.000 0.000 0.318 59 V C -0.532 175.609 176.094 0.078 0.000 1.077 59 V CA -1.041 61.271 62.300 0.020 0.000 1.000 59 V CB 1.617 33.451 31.823 0.018 0.000 1.066 59 V HN 1.121 nan 8.190 nan 0.000 0.452 60 H N -0.296 118.780 119.070 0.010 0.000 3.016 60 H HA 0.942 5.498 4.556 -0.000 0.000 0.362 60 H C -0.309 174.997 175.328 -0.037 0.000 1.233 60 H CA -0.623 55.394 56.048 -0.052 0.000 1.124 60 H CB 2.197 31.857 29.762 -0.169 0.000 1.850 60 H HN 1.374 nan 8.280 nan 0.000 0.549 61 G N 0.466 109.289 108.800 0.039 0.000 2.333 61 G HA2 0.062 4.021 3.960 -0.000 0.000 0.288 61 G HA3 0.062 4.021 3.960 -0.000 0.000 0.288 61 G C -1.625 173.242 174.900 -0.054 0.000 1.286 61 G CA -0.933 44.140 45.100 -0.045 0.000 0.865 61 G HN 0.809 nan 8.290 nan 0.000 0.506 62 E N -0.226 119.947 120.200 -0.045 0.000 2.338 62 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 62 E C 0.179 176.768 176.600 -0.017 0.000 1.029 62 E CA -0.475 55.904 56.400 -0.037 0.000 0.872 62 E CB 0.505 30.186 29.700 -0.032 0.000 1.015 62 E HN 0.318 nan 8.360 nan 0.000 0.417 63 I N 4.427 124.987 120.570 -0.017 0.000 2.581 63 I HA -0.077 4.093 4.170 -0.000 0.000 0.285 63 I C 0.785 176.898 176.117 -0.006 0.000 1.129 63 I CA 0.157 61.453 61.300 -0.008 0.000 1.397 63 I CB 0.172 38.167 38.000 -0.008 0.000 1.399 63 I HN 0.503 nan 8.210 nan 0.000 0.537 64 D N 10.160 130.559 120.400 -0.002 0.000 2.451 64 D HA -0.009 4.631 4.640 -0.000 0.000 0.254 64 D C -1.436 174.863 176.300 -0.002 0.000 1.204 64 D CA -1.122 52.877 54.000 -0.001 0.000 0.896 64 D CB 1.383 42.184 40.800 0.002 0.000 1.136 64 D HN 0.287 nan 8.370 nan 0.000 0.499 65 P HA -0.117 nan 4.420 nan 0.000 0.219 65 P C 0.777 178.075 177.300 -0.002 0.000 1.146 65 P CA 0.951 64.048 63.100 -0.004 0.000 0.808 65 P CB 0.225 31.922 31.700 -0.005 0.000 0.779 66 A N -0.519 122.300 122.820 -0.002 0.000 1.903 66 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 66 A C 2.098 179.682 177.584 -0.000 0.000 1.185 66 A CA 1.994 54.031 52.037 -0.001 0.000 0.628 66 A CB -1.354 17.645 19.000 -0.001 0.000 0.830 66 A HN 0.339 nan 8.150 nan 0.000 0.446 67 T N -5.519 109.036 114.554 0.000 0.000 3.001 67 T HA 0.417 4.767 4.350 -0.000 0.000 0.251 67 T C 1.361 176.062 174.700 0.002 0.000 1.040 67 T CA 1.144 63.245 62.100 0.001 0.000 0.985 67 T CB 0.344 69.213 68.868 0.002 0.000 1.011 67 T HN 1.673 nan 8.240 nan 0.000 0.509 68 G N 1.580 110.381 108.800 0.002 0.000 2.148 68 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 68 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 68 G C -0.103 174.800 174.900 0.004 0.000 0.981 68 G CA 0.444 45.546 45.100 0.002 0.000 0.670 68 G HN 0.597 nan 8.290 nan 0.000 0.528 69 M N -0.371 119.233 119.600 0.006 0.000 2.393 69 M HA 0.443 4.923 4.480 -0.000 0.000 0.316 69 M C 1.499 177.807 176.300 0.013 0.000 1.087 69 M CA -0.861 54.445 55.300 0.010 0.000 0.937 69 M CB 2.244 34.851 32.600 0.012 0.000 1.668 69 M HN -0.126 nan 8.290 nan 0.000 0.438 70 V N 1.897 121.821 119.914 0.017 0.000 2.427 70 V HA 0.009 4.129 4.120 -0.000 0.000 0.248 70 V C 0.584 176.697 176.094 0.033 0.000 1.051 70 V CA 1.382 63.695 62.300 0.023 0.000 1.048 70 V CB -0.038 31.803 31.823 0.029 0.000 0.666 70 V HN 0.837 nan 8.190 nan 0.000 0.456 71 M N -0.387 119.235 119.600 0.036 0.000 2.414 71 M HA 0.363 4.842 4.480 -0.000 0.000 0.287 71 M C -1.365 174.957 176.300 0.036 0.000 1.181 71 M CA -0.558 54.770 55.300 0.047 0.000 0.933 71 M CB 1.820 34.461 32.600 0.068 0.000 1.732 71 M HN 0.097 nan 8.290 nan 0.000 0.486 72 N N 3.580 122.297 118.700 0.029 0.000 2.468 72 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 72 N C 0.558 176.071 175.510 0.006 0.000 1.199 72 N CA 0.200 53.256 53.050 0.011 0.000 0.928 72 N CB 0.698 39.182 38.487 -0.004 0.000 1.059 72 N HN 0.815 nan 8.380 nan 0.000 0.467 73 L N 2.508 123.733 121.223 0.004 0.000 2.275 73 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 73 L C 1.922 178.783 176.870 -0.016 0.000 1.119 73 L CA 0.862 55.706 54.840 0.006 0.000 0.790 73 L CB -0.358 41.707 42.059 0.010 0.000 0.919 73 L HN 0.615 nan 8.230 nan 0.000 0.443 74 A N -0.531 122.268 122.820 -0.035 0.000 2.014 74 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 74 A C 1.879 179.388 177.584 -0.125 0.000 1.163 74 A CA 1.227 53.227 52.037 -0.062 0.000 0.652 74 A CB -0.202 18.766 19.000 -0.052 0.000 0.808 74 A HN 0.316 nan 8.150 nan 0.000 0.449 75 D N -0.302 120.012 120.400 -0.143 0.000 2.103 75 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 75 D C 1.865 177.955 176.300 -0.350 0.000 0.978 75 D CA 1.116 54.924 54.000 -0.319 0.000 0.829 75 D CB -0.327 40.361 40.800 -0.185 0.000 0.981 75 D HN 0.329 nan 8.370 nan 0.000 0.464 76 L N 1.780 122.976 121.223 -0.045 0.000 2.079 76 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 76 L C 2.134 179.026 176.870 0.037 0.000 1.081 76 L CA 1.728 56.627 54.840 0.099 0.000 0.752 76 L CB -0.498 41.618 42.059 0.094 0.000 0.896 76 L HN -0.106 nan 8.230 nan 0.000 0.433 77 K N -0.844 119.543 120.400 -0.021 0.000 2.057 77 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 77 K C 2.203 178.775 176.600 -0.047 0.000 1.049 77 K CA 1.635 57.912 56.287 -0.016 0.000 0.931 77 K CB 0.008 32.495 32.500 -0.020 0.000 0.714 77 K HN 0.161 nan 8.250 nan 0.000 0.440 78 K N -0.200 120.115 120.400 -0.141 0.000 2.097 78 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 78 K C 2.134 178.673 176.600 -0.101 0.000 1.049 78 K CA 1.588 57.776 56.287 -0.165 0.000 0.933 78 K CB -0.709 31.622 32.500 -0.281 0.000 0.717 78 K HN 0.375 nan 8.250 nan 0.000 0.442 79 Y N 0.409 120.691 120.300 -0.030 0.000 2.181 79 Y HA 0.002 4.551 4.550 -0.000 0.000 0.288 79 Y C 2.273 178.144 175.900 -0.048 0.000 1.146 79 Y CA 1.108 59.180 58.100 -0.047 0.000 1.164 79 Y CB -0.582 37.843 38.460 -0.057 0.000 0.982 79 Y HN 0.083 nan 8.280 nan 0.000 0.515 80 M N -0.746 118.926 119.600 0.120 0.000 2.200 80 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 80 M C 2.113 178.435 176.300 0.037 0.000 1.066 80 M CA 1.579 56.918 55.300 0.065 0.000 1.127 80 M CB -0.201 32.440 32.600 0.069 0.000 1.379 80 M HN 0.099 nan 8.290 nan 0.000 0.420 81 E N 0.823 121.039 120.200 0.028 0.000 2.085 81 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 81 E C 1.943 178.547 176.600 0.007 0.000 0.994 81 E CA 1.909 58.318 56.400 0.015 0.000 0.801 81 E CB -0.021 29.682 29.700 0.004 0.000 0.743 81 E HN 0.313 nan 8.360 nan 0.000 0.453 82 E N -1.267 118.941 120.200 0.014 0.000 2.112 82 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 82 E C 1.833 178.423 176.600 -0.016 0.000 0.979 82 E CA 0.961 57.365 56.400 0.007 0.000 0.814 82 E CB -0.224 29.492 29.700 0.027 0.000 0.762 82 E HN 0.500 nan 8.360 nan 0.000 0.460 83 A N -0.979 121.826 122.820 -0.024 0.000 2.132 83 A HA 0.322 4.642 4.320 -0.000 0.000 0.213 83 A C 1.892 179.420 177.584 -0.093 0.000 1.154 83 A CA 0.802 52.789 52.037 -0.084 0.000 0.753 83 A CB -0.021 18.918 19.000 -0.102 0.000 0.826 83 A HN 0.480 nan 8.150 nan 0.000 0.469 84 I N -2.567 117.963 120.570 -0.066 0.000 3.669 84 I HA 0.048 4.218 4.170 -0.000 0.000 0.255 84 I C 2.078 178.090 176.117 -0.175 0.000 1.144 84 I CA 0.060 61.287 61.300 -0.121 0.000 1.447 84 I CB -0.239 37.728 38.000 -0.056 0.000 1.622 84 I HN 0.024 nan 8.210 nan 0.000 0.435 85 M N 0.914 120.470 119.600 -0.072 0.000 2.067 85 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 85 M C 2.281 178.562 176.300 -0.032 0.000 1.069 85 M CA 1.980 57.259 55.300 -0.035 0.000 1.117 85 M CB -1.295 31.325 32.600 0.033 0.000 1.334 85 M HN 0.257 nan 8.290 nan 0.000 0.407 86 Q N -0.185 119.605 119.800 -0.016 0.000 2.030 86 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 86 Q C -0.456 175.542 176.000 -0.004 0.000 0.986 86 Q CA 1.845 57.647 55.803 -0.001 0.000 0.843 86 Q CB -1.166 27.574 28.738 0.002 0.000 0.904 86 Q HN 0.431 nan 8.270 nan 0.000 0.420 87 P HA -0.070 nan 4.420 nan 0.000 0.227 87 P C 0.861 178.138 177.300 -0.038 0.000 1.161 87 P CA 1.182 64.292 63.100 0.016 0.000 0.788 87 P CB 0.206 31.965 31.700 0.098 0.000 0.822 88 L N -1.504 119.624 121.223 -0.159 0.000 2.642 88 L HA 0.270 4.610 4.340 -0.000 0.000 0.233 88 L C 0.762 177.521 176.870 -0.185 0.000 1.077 88 L CA -0.182 54.469 54.840 -0.315 0.000 0.879 88 L CB -0.229 41.322 42.059 -0.847 0.000 1.151 88 L HN -0.126 nan 8.230 nan 0.000 0.495 89 D N -0.115 120.242 120.400 -0.071 0.000 2.351 89 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 89 D C 0.023 176.464 176.300 0.235 0.000 1.137 89 D CA 0.114 54.210 54.000 0.160 0.000 0.879 89 D CB 0.257 41.191 40.800 0.223 0.000 1.181 89 D HN 0.140 nan 8.370 nan 0.000 0.448 90 H N 1.256 120.409 119.070 0.137 0.000 2.770 90 H HA -0.150 4.406 4.556 -0.000 0.000 0.309 90 H C -0.596 174.771 175.328 0.064 0.000 1.206 90 H CA 0.929 57.031 56.048 0.091 0.000 1.147 90 H CB -0.668 29.133 29.762 0.065 0.000 1.422 90 H HN 0.224 nan 8.280 nan 0.000 0.420 91 K N 0.572 121.040 120.400 0.113 0.000 2.395 91 K HA 0.386 4.706 4.320 -0.000 0.000 0.247 91 K C 0.115 176.745 176.600 0.050 0.000 0.973 91 K CA -1.061 55.270 56.287 0.073 0.000 0.828 91 K CB 1.545 34.071 32.500 0.044 0.000 1.272 91 K HN 0.137 nan 8.250 nan 0.000 0.439 92 N N 2.586 121.309 118.700 0.038 0.000 2.420 92 N HA 0.133 4.873 4.740 -0.000 0.000 0.249 92 N C 0.957 176.478 175.510 0.019 0.000 1.033 92 N CA -0.028 53.038 53.050 0.026 0.000 0.944 92 N CB 0.572 39.075 38.487 0.026 0.000 1.113 92 N HN 0.502 nan 8.380 nan 0.000 0.502 93 L N 2.142 123.355 121.223 -0.017 0.000 2.012 93 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 93 L C 1.299 178.183 176.870 0.023 0.000 1.073 93 L CA 1.194 55.985 54.840 -0.082 0.000 0.748 93 L CB -0.154 41.700 42.059 -0.342 0.000 0.891 93 L HN 0.511 nan 8.230 nan 0.000 0.431 94 D N -0.518 119.906 120.400 0.040 0.000 2.277 94 D HA -0.085 4.554 4.640 -0.000 0.000 0.208 94 D C 2.123 178.489 176.300 0.111 0.000 0.962 94 D CA 1.150 55.219 54.000 0.115 0.000 0.865 94 D CB 0.209 41.103 40.800 0.158 0.000 0.939 94 D HN 0.473 nan 8.370 nan 0.000 0.510 95 M N -0.206 119.439 119.600 0.075 0.000 2.571 95 M HA 0.052 4.531 4.480 -0.000 0.000 0.259 95 M C 0.760 177.095 176.300 0.058 0.000 1.205 95 M CA 0.470 55.806 55.300 0.060 0.000 1.138 95 M CB 0.681 33.304 32.600 0.038 0.000 1.329 95 M HN -0.246 nan 8.290 nan 0.000 0.503 96 D N 0.194 120.629 120.400 0.059 0.000 2.423 96 D HA 0.148 4.788 4.640 -0.000 0.000 0.208 96 D C 0.126 176.465 176.300 0.065 0.000 1.068 96 D CA 0.579 54.611 54.000 0.054 0.000 0.860 96 D CB 1.314 42.141 40.800 0.045 0.000 0.992 96 D HN 0.081 nan 8.370 nan 0.000 0.504 97 V N 2.772 122.742 119.914 0.093 0.000 2.328 97 V HA 0.160 4.280 4.120 -0.000 0.000 0.278 97 V C -1.592 174.575 176.094 0.121 0.000 1.021 97 V CA -1.282 61.084 62.300 0.110 0.000 0.838 97 V CB 1.975 33.883 31.823 0.142 0.000 0.999 97 V HN -0.183 nan 8.190 nan 0.000 0.447 98 P HA -0.188 nan 4.420 nan 0.000 0.216 98 P C 1.480 178.806 177.300 0.044 0.000 1.150 98 P CA 1.241 64.384 63.100 0.071 0.000 0.837 98 P CB 0.116 31.859 31.700 0.071 0.000 0.786 99 Y N -0.688 119.536 120.300 -0.126 0.000 2.193 99 Y HA -0.199 4.351 4.550 -0.000 0.000 0.285 99 Y C 1.471 177.122 175.900 -0.415 0.000 1.166 99 Y CA 1.523 59.447 58.100 -0.293 0.000 1.181 99 Y CB -0.681 37.519 38.460 -0.434 0.000 0.976 99 Y HN -0.160 nan 8.280 nan 0.000 0.520 100 F N -0.387 119.540 119.950 -0.039 0.000 2.731 100 F HA 0.231 4.758 4.527 0.000 0.000 0.304 100 F C 2.069 177.809 175.800 -0.101 0.000 1.133 100 F CA 0.302 58.233 58.000 -0.114 0.000 1.380 100 F CB -0.769 38.197 39.000 -0.056 0.000 1.079 100 F HN 0.133 nan 8.300 nan 0.000 0.550 101 A N 0.565 123.399 122.820 0.022 0.000 1.940 101 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 101 A C 1.250 178.818 177.584 -0.025 0.000 1.176 101 A CA 2.146 54.194 52.037 0.019 0.000 0.631 101 A CB -0.510 18.496 19.000 0.010 0.000 0.814 101 A HN 0.391 nan 8.150 nan 0.000 0.446 102 D N -2.111 118.237 120.400 -0.086 0.000 2.760 102 D HA 0.376 5.016 4.640 -0.000 0.000 0.314 102 D C -0.632 175.598 176.300 -0.117 0.000 1.464 102 D CA -0.290 53.670 54.000 -0.066 0.000 0.797 102 D CB -0.292 40.512 40.800 0.006 0.000 1.149 102 D HN 0.047 nan 8.370 nan 0.000 0.455 103 V N 0.502 120.321 119.914 -0.158 0.000 2.588 103 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 103 V C 0.300 176.425 176.094 0.052 0.000 1.042 103 V CA -1.134 61.095 62.300 -0.119 0.000 0.877 103 V CB 2.268 33.868 31.823 -0.371 0.000 0.996 103 V HN 0.043 nan 8.190 nan 0.000 0.425 104 V N 3.910 123.831 119.914 0.013 0.000 2.599 104 V HA 0.058 4.178 4.120 -0.000 0.000 0.300 104 V C 1.250 177.395 176.094 0.085 0.000 1.034 104 V CA 0.420 62.696 62.300 -0.041 0.000 1.115 104 V CB 1.342 33.147 31.823 -0.029 0.000 0.934 104 V HN 1.093 nan 8.190 nan 0.000 0.485 105 S N 2.141 117.827 115.700 -0.024 0.000 2.930 105 S HA 0.071 4.541 4.470 -0.000 0.000 0.257 105 S C 0.695 175.326 174.600 0.052 0.000 1.208 105 S CA -0.229 57.888 58.200 -0.138 0.000 1.233 105 S CB -1.076 61.913 63.200 -0.351 0.000 0.900 105 S HN 0.970 nan 8.310 nan 0.000 0.472 106 T N -1.355 113.252 114.554 0.089 0.000 2.795 106 T HA 0.118 4.468 4.350 -0.000 0.000 0.314 106 T C 1.410 176.191 174.700 0.134 0.000 1.069 106 T CA 0.017 62.199 62.100 0.137 0.000 1.071 106 T CB 0.213 69.163 68.868 0.136 0.000 0.988 106 T HN 0.278 nan 8.240 nan 0.000 0.543 107 T N 1.283 115.923 114.554 0.143 0.000 2.759 107 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 107 T C 1.817 176.580 174.700 0.105 0.000 1.042 107 T CA 1.779 63.958 62.100 0.131 0.000 1.140 107 T CB -0.440 68.493 68.868 0.107 0.000 0.864 107 T HN 0.758 nan 8.240 nan 0.000 0.455 108 E N 1.439 121.690 120.200 0.085 0.000 2.070 108 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 108 E C 2.262 178.887 176.600 0.043 0.000 1.004 108 E CA 1.142 57.570 56.400 0.046 0.000 0.805 108 E CB -0.225 29.498 29.700 0.038 0.000 0.744 108 E HN 0.325 nan 8.360 nan 0.000 0.451 109 N N -0.270 118.504 118.700 0.124 0.000 2.331 109 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 109 N C 1.663 177.386 175.510 0.354 0.000 1.019 109 N CA 0.537 53.724 53.050 0.228 0.000 0.881 109 N CB -0.007 38.682 38.487 0.337 0.000 0.972 109 N HN 0.024 nan 8.380 nan 0.000 0.435 110 V N 1.316 121.397 119.914 0.279 0.000 2.358 110 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 110 V C 2.372 178.610 176.094 0.240 0.000 1.047 110 V CA 1.704 64.170 62.300 0.275 0.000 1.035 110 V CB -0.847 31.002 31.823 0.043 0.000 0.658 110 V HN 0.258 nan 8.190 nan 0.000 0.452 111 A N -0.248 122.662 122.820 0.151 0.000 1.902 111 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 111 A C 2.372 180.013 177.584 0.094 0.000 1.181 111 A CA 2.016 54.137 52.037 0.140 0.000 0.623 111 A CB -0.612 18.455 19.000 0.112 0.000 0.818 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 V N -1.365 118.488 119.914 -0.101 0.000 2.358 112 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 112 V C 2.341 178.434 176.094 -0.001 0.000 1.047 112 V CA 1.975 64.110 62.300 -0.275 0.000 1.035 112 V CB -1.032 30.540 31.823 -0.419 0.000 0.658 112 V HN 0.737 nan 8.190 nan 0.000 0.452 113 Y N 0.663 120.904 120.300 -0.099 0.000 2.145 113 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 113 Y C 2.242 178.056 175.900 -0.143 0.000 1.145 113 Y CA 1.810 59.730 58.100 -0.299 0.000 1.148 113 Y CB -0.218 38.036 38.460 -0.344 0.000 0.981 113 Y HN 0.178 nan 8.280 nan 0.000 0.507 114 I N -0.669 119.902 120.570 0.003 0.000 2.226 114 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 114 I C 2.499 178.599 176.117 -0.028 0.000 1.100 114 I CA 1.366 62.635 61.300 -0.051 0.000 1.374 114 I CB -0.665 37.406 38.000 0.118 0.000 1.057 114 I HN 0.532 nan 8.210 nan 0.000 0.413 115 W N 2.617 123.883 121.300 -0.057 0.000 2.335 115 W HA -0.248 4.412 4.660 -0.000 0.000 0.311 115 W C 1.939 178.406 176.519 -0.088 0.000 1.213 115 W CA 1.869 59.215 57.345 0.001 0.000 1.274 115 W CB -0.423 29.171 29.460 0.223 0.000 1.148 115 W HN 0.212 nan 8.180 nan 0.000 0.498 116 D N 0.078 120.556 120.400 0.129 0.000 2.144 116 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 116 D C 1.709 177.870 176.300 -0.232 0.000 0.978 116 D CA 1.295 55.284 54.000 -0.018 0.000 0.833 116 D CB -0.736 40.023 40.800 -0.068 0.000 0.961 116 D HN 0.129 nan 8.370 nan 0.000 0.470 117 N N 0.255 118.726 118.700 -0.381 0.000 2.142 117 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 117 N C 1.973 177.314 175.510 -0.282 0.000 1.023 117 N CA 0.374 53.192 53.050 -0.387 0.000 0.852 117 N CB -0.326 37.845 38.487 -0.526 0.000 0.998 117 N HN 0.192 nan 8.380 nan 0.000 0.424 118 L N 0.663 121.714 121.223 -0.287 0.000 2.046 118 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 118 L C 2.096 178.745 176.870 -0.369 0.000 1.077 118 L CA 1.006 55.662 54.840 -0.307 0.000 0.747 118 L CB -0.334 41.533 42.059 -0.319 0.000 0.896 118 L HN 0.166 nan 8.230 nan 0.000 0.432 119 Q N 0.243 119.805 119.800 -0.398 0.000 2.364 119 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 119 Q C 1.999 177.859 176.000 -0.232 0.000 0.970 119 Q CA 1.068 56.666 55.803 -0.342 0.000 0.888 119 Q CB -0.106 28.459 28.738 -0.287 0.000 0.951 119 Q HN 0.541 nan 8.270 nan 0.000 0.469 120 K N 0.265 120.542 120.400 -0.205 0.000 2.288 120 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 120 K C 1.963 178.472 176.600 -0.152 0.000 1.048 120 K CA 1.252 57.449 56.287 -0.151 0.000 0.956 120 K CB 0.272 32.693 32.500 -0.131 0.000 0.746 120 K HN 0.169 nan 8.250 nan 0.000 0.461 121 V N -2.410 117.378 119.914 -0.210 0.000 3.612 121 V HA 0.228 4.348 4.120 -0.000 0.000 0.268 121 V C 0.616 176.431 176.094 -0.465 0.000 1.365 121 V CA -0.304 61.864 62.300 -0.220 0.000 1.044 121 V CB -0.153 31.602 31.823 -0.113 0.000 0.820 121 V HN -0.022 nan 8.190 nan 0.000 0.444 122 L N 1.875 122.773 121.223 -0.541 0.000 2.395 122 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 122 L C -1.980 174.680 176.870 -0.351 0.000 1.133 122 L CA -1.678 52.778 54.840 -0.640 0.000 0.812 122 L CB 0.487 42.235 42.059 -0.518 0.000 1.125 122 L HN 0.096 nan 8.230 nan 0.000 0.452 123 P HA -0.016 nan 4.420 nan 0.000 0.266 123 P C -0.643 176.582 177.300 -0.126 0.000 1.193 123 P CA -0.295 62.725 63.100 -0.134 0.000 0.770 123 P CB 0.358 32.013 31.700 -0.075 0.000 0.836 124 V N 2.589 122.454 119.914 -0.082 0.000 2.673 124 V HA 0.280 4.400 4.120 -0.000 0.000 0.303 124 V C 1.569 177.645 176.094 -0.030 0.000 1.046 124 V CA 1.649 63.912 62.300 -0.061 0.000 1.126 124 V CB -0.183 31.620 31.823 -0.032 0.000 0.934 124 V HN 1.036 nan 8.190 nan 0.000 0.487 125 G N 3.424 112.215 108.800 -0.015 0.000 2.141 125 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 125 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 125 G C 0.315 175.278 174.900 0.105 0.000 0.982 125 G CA 0.165 45.298 45.100 0.055 0.000 0.662 125 G HN 0.663 nan 8.290 nan 0.000 0.527 126 V N -0.419 119.501 119.914 0.010 0.000 3.048 126 V HA 0.385 4.505 4.120 -0.000 0.000 0.241 126 V C 1.306 177.331 176.094 -0.114 0.000 1.129 126 V CA 0.793 63.108 62.300 0.024 0.000 1.128 126 V CB 0.265 32.067 31.823 -0.035 0.000 0.849 126 V HN 0.367 nan 8.190 nan 0.000 0.475 127 L N -0.303 120.773 121.223 -0.245 0.000 2.410 127 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 127 L C 0.548 177.239 176.870 -0.298 0.000 1.144 127 L CA 0.686 55.302 54.840 -0.373 0.000 0.863 127 L CB 0.551 42.168 42.059 -0.736 0.000 1.140 127 L HN 0.336 nan 8.230 nan 0.000 0.463 128 Y N 4.798 124.889 120.300 -0.349 0.000 2.609 128 Y HA 0.366 4.916 4.550 -0.000 0.000 0.281 128 Y C 0.367 176.341 175.900 0.125 0.000 1.132 128 Y CA 0.220 58.167 58.100 -0.255 0.000 1.264 128 Y CB 0.449 38.672 38.460 -0.395 0.000 1.325 128 Y HN 0.600 nan 8.280 nan 0.000 0.514 129 K N 0.665 121.106 120.400 0.068 0.000 2.557 129 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 129 K C -2.344 174.371 176.600 0.191 0.000 0.933 129 K CA -0.627 55.696 56.287 0.061 0.000 0.820 129 K CB 2.135 34.575 32.500 -0.100 0.000 1.330 129 K HN -0.182 nan 8.250 nan 0.000 0.432 130 V N 3.892 123.964 119.914 0.264 0.000 2.444 130 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 130 V C -0.661 175.541 176.094 0.180 0.000 1.022 130 V CA -0.730 61.722 62.300 0.253 0.000 0.850 130 V CB 1.659 33.708 31.823 0.376 0.000 0.992 130 V HN 0.662 nan 8.190 nan 0.000 0.426 131 K N 4.033 124.523 120.400 0.150 0.000 2.376 131 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 131 K C -1.715 174.963 176.600 0.129 0.000 0.939 131 K CA -0.470 55.872 56.287 0.091 0.000 0.809 131 K CB 2.034 34.572 32.500 0.064 0.000 1.121 131 K HN 0.475 nan 8.250 nan 0.000 0.425 132 V N 5.189 125.150 119.914 0.078 0.000 2.444 132 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 132 V C -1.261 174.878 176.094 0.074 0.000 1.022 132 V CA -0.858 61.538 62.300 0.161 0.000 0.850 132 V CB 1.022 32.960 31.823 0.191 0.000 0.992 132 V HN 0.640 nan 8.190 nan 0.000 0.426 133 Y N 2.507 122.845 120.300 0.063 0.000 2.404 133 Y HA 0.268 4.818 4.550 -0.000 0.000 0.344 133 Y C 1.336 177.184 175.900 -0.087 0.000 0.970 133 Y CA -0.363 57.733 58.100 -0.008 0.000 1.180 133 Y CB 1.125 39.571 38.460 -0.024 0.000 1.138 133 Y HN 0.755 nan 8.280 nan 0.000 0.510 134 E N 1.676 121.842 120.200 -0.056 0.000 2.107 134 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 134 E C 0.371 176.676 176.600 -0.493 0.000 0.982 134 E CA 1.233 57.358 56.400 -0.459 0.000 0.809 134 E CB 0.458 29.892 29.700 -0.443 0.000 0.756 134 E HN 0.741 nan 8.360 nan 0.000 0.459 135 T N -3.301 111.145 114.554 -0.180 0.000 2.754 135 T HA 0.144 4.494 4.350 -0.000 0.000 0.296 135 T C 0.211 174.940 174.700 0.048 0.000 1.205 135 T CA -0.585 61.467 62.100 -0.079 0.000 1.009 135 T CB 1.043 69.882 68.868 -0.048 0.000 1.368 135 T HN -0.237 nan 8.240 nan 0.000 0.509 136 D N 0.615 121.036 120.400 0.035 0.000 2.228 136 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 136 D C 1.148 177.533 176.300 0.143 0.000 0.988 136 D CA 1.237 55.284 54.000 0.077 0.000 0.864 136 D CB -0.065 40.745 40.800 0.018 0.000 0.928 136 D HN 0.485 nan 8.370 nan 0.000 0.469 137 N N 0.190 118.937 118.700 0.079 0.000 2.184 137 N HA 0.019 4.759 4.740 -0.000 0.000 0.206 137 N C -0.602 174.924 175.510 0.027 0.000 1.151 137 N CA -0.021 53.062 53.050 0.054 0.000 0.878 137 N CB 0.584 39.089 38.487 0.030 0.000 1.014 137 N HN 0.035 nan 8.380 nan 0.000 0.512 138 N N 0.868 119.577 118.700 0.015 0.000 2.491 138 N HA 0.433 5.173 4.740 -0.000 0.000 0.274 138 N C -0.898 174.573 175.510 -0.065 0.000 1.023 138 N CA -0.167 52.868 53.050 -0.026 0.000 0.902 138 N CB 1.866 40.329 38.487 -0.039 0.000 1.267 138 N HN -0.009 nan 8.380 nan 0.000 0.503 139 I N 0.959 121.461 120.570 -0.113 0.000 2.647 139 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 139 I C -0.565 175.474 176.117 -0.130 0.000 1.078 139 I CA -1.140 60.023 61.300 -0.228 0.000 1.048 139 I CB 2.409 40.171 38.000 -0.397 0.000 1.239 139 I HN -0.058 nan 8.210 nan 0.000 0.421 140 V N 5.810 125.661 119.914 -0.105 0.000 2.604 140 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 140 V C -0.411 175.668 176.094 -0.026 0.000 1.043 140 V CA -0.703 61.575 62.300 -0.036 0.000 0.888 140 V CB 2.512 34.346 31.823 0.018 0.000 0.995 140 V HN 0.406 nan 8.190 nan 0.000 0.429 141 V N 4.532 124.443 119.914 -0.005 0.000 2.487 141 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 141 V C -1.300 174.831 176.094 0.061 0.000 1.028 141 V CA -0.710 61.598 62.300 0.013 0.000 0.860 141 V CB 1.732 33.538 31.823 -0.029 0.000 0.991 141 V HN 0.767 nan 8.190 nan 0.000 0.427 142 Y N 4.066 124.312 120.300 -0.090 0.000 2.376 142 Y HA 0.529 5.079 4.550 -0.000 0.000 0.340 142 Y C 0.488 176.189 175.900 -0.331 0.000 0.965 142 Y CA -1.078 56.899 58.100 -0.205 0.000 1.078 142 Y CB 2.115 40.464 38.460 -0.185 0.000 1.193 142 Y HN 0.610 nan 8.280 nan 0.000 0.452 143 K N 3.708 123.461 120.400 -1.078 0.000 2.676 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.205 143 K C 0.731 176.405 176.600 -1.543 0.000 1.084 143 K CA 0.362 56.040 56.287 -1.015 0.000 1.057 143 K CB 0.816 32.959 32.500 -0.595 0.000 0.791 143 K HN 1.002 nan 8.250 nan 0.000 0.484 144 G N 1.394 108.518 108.800 -2.793 0.000 2.159 144 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 144 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 144 G C -0.103 174.257 174.900 -0.899 0.000 0.977 144 G CA 0.320 44.169 45.100 -2.084 0.000 0.652 144 G HN 0.408 nan 8.290 nan 0.000 0.531 145 E N 0.000 119.737 120.200 -0.771 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 145 E CA 0.000 56.211 56.400 -0.314 0.000 0.976 145 E CB 0.000 29.553 29.700 -0.245 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440