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 2bet_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 3 G N 3.052 111.804 108.800 -0.079 0.000 2.491 3 G HA2 0.491 4.451 3.960 0.001 0.000 0.242 3 G HA3 0.491 4.451 3.960 0.001 0.000 0.242 3 G C -0.521 174.414 174.900 0.058 0.000 1.266 3 G CA 0.258 45.308 45.100 -0.085 0.000 0.844 3 G HN 0.234 nan 8.290 nan 0.000 0.571 4 M N 1.435 121.151 119.600 0.194 0.000 2.263 4 M HA 0.350 4.830 4.480 0.001 0.000 0.295 4 M C -0.055 176.268 176.300 0.039 0.000 1.028 4 M CA -0.857 54.505 55.300 0.103 0.000 0.921 4 M CB 2.218 34.861 32.600 0.072 0.000 1.601 4 M HN 0.614 nan 8.290 nan 0.000 0.440 5 R N 1.681 122.164 120.500 -0.028 0.000 2.442 5 R HA 0.523 4.863 4.340 0.001 0.000 0.291 5 R C -1.287 174.924 176.300 -0.149 0.000 1.069 5 R CA 0.026 56.054 56.100 -0.120 0.000 1.022 5 R CB 0.533 30.740 30.300 -0.156 0.000 0.976 5 R HN 0.553 nan 8.270 nan 0.000 0.443 6 V N 6.094 125.883 119.914 -0.208 0.000 2.488 6 V HA 0.215 4.336 4.120 0.001 0.000 0.293 6 V C -1.204 174.789 176.094 -0.168 0.000 1.027 6 V CA -0.844 61.391 62.300 -0.107 0.000 0.862 6 V CB 1.256 33.070 31.823 -0.016 0.000 1.008 6 V HN 0.676 nan 8.190 nan 0.000 0.428 7 Y N 5.205 125.546 120.300 0.068 0.000 2.404 7 Y HA 0.581 5.131 4.550 0.000 0.000 0.344 7 Y C 0.075 176.015 175.900 0.067 0.000 0.995 7 Y CA -0.312 57.827 58.100 0.065 0.000 1.201 7 Y CB 0.930 39.428 38.460 0.064 0.000 1.151 7 Y HN 0.476 nan 8.280 nan 0.000 0.517 8 L N 3.362 124.692 121.223 0.179 0.000 2.317 8 L HA 0.825 5.165 4.340 0.001 0.000 0.281 8 L C 0.505 177.451 176.870 0.126 0.000 1.024 8 L CA -0.313 54.599 54.840 0.120 0.000 0.810 8 L CB 1.770 43.867 42.059 0.063 0.000 1.240 8 L HN 0.744 nan 8.230 nan 0.000 0.427 9 G N 1.100 109.966 108.800 0.108 0.000 2.612 9 G HA2 0.891 4.851 3.960 0.001 0.000 0.298 9 G HA3 0.891 4.851 3.960 0.001 0.000 0.298 9 G C -1.820 173.117 174.900 0.060 0.000 1.336 9 G CA -0.358 44.816 45.100 0.122 0.000 0.953 9 G HN 0.841 nan 8.290 nan 0.000 0.482 10 A N 1.011 123.819 122.820 -0.020 0.000 2.599 10 A HA 0.695 5.015 4.320 0.001 0.000 0.294 10 A C -0.988 176.462 177.584 -0.224 0.000 1.055 10 A CA -0.506 51.495 52.037 -0.060 0.000 0.683 10 A CB 1.548 20.523 19.000 -0.042 0.000 1.278 10 A HN 0.963 nan 8.150 nan 0.000 0.412 11 D N -0.092 120.264 120.400 -0.073 0.000 2.539 11 D HA 0.211 4.852 4.640 0.001 0.000 0.276 11 D C 1.343 177.567 176.300 -0.126 0.000 1.206 11 D CA 0.256 54.202 54.000 -0.090 0.000 1.081 11 D CB -0.145 40.680 40.800 0.041 0.000 1.142 11 D HN 0.744 nan 8.370 nan 0.000 0.595 12 H N -1.134 117.894 119.070 -0.070 0.000 2.387 12 H HA -0.089 4.468 4.556 0.001 0.000 0.299 12 H C 1.532 176.941 175.328 0.136 0.000 1.099 12 H CA 1.665 57.635 56.048 -0.131 0.000 1.315 12 H CB -0.692 28.799 29.762 -0.452 0.000 1.380 12 H HN 0.446 nan 8.280 nan 0.000 0.513 13 A N 1.143 123.758 122.820 -0.341 0.000 1.969 13 A HA 0.049 4.369 4.320 0.001 0.000 0.218 13 A C 2.626 180.217 177.584 0.012 0.000 1.169 13 A CA 1.256 53.243 52.037 -0.082 0.000 0.635 13 A CB -0.778 18.101 19.000 -0.202 0.000 0.810 13 A HN 0.595 nan 8.150 nan 0.000 0.445 14 G N -2.835 105.957 108.800 -0.014 0.000 3.277 14 G HA2 0.190 4.150 3.960 0.001 0.000 0.243 14 G HA3 0.190 4.150 3.960 0.001 0.000 0.243 14 G C 0.994 175.924 174.900 0.050 0.000 1.107 14 G CA 0.544 45.650 45.100 0.011 0.000 0.771 14 G HN 0.477 nan 8.290 nan 0.000 0.544 15 Y N 1.440 121.744 120.300 0.008 0.000 2.145 15 Y HA -0.101 4.450 4.550 0.001 0.000 0.286 15 Y C 2.484 178.408 175.900 0.041 0.000 1.145 15 Y CA 1.910 60.024 58.100 0.023 0.000 1.148 15 Y CB 0.229 38.753 38.460 0.107 0.000 0.981 15 Y HN 0.179 nan 8.280 nan 0.000 0.507 16 E N 0.081 120.265 120.200 -0.026 0.000 2.072 16 E HA -0.184 4.166 4.350 0.001 0.000 0.191 16 E C 2.183 178.690 176.600 -0.155 0.000 0.985 16 E CA 1.191 57.504 56.400 -0.146 0.000 0.801 16 E CB -0.578 29.134 29.700 0.020 0.000 0.750 16 E HN 0.487 nan 8.360 nan 0.000 0.452 17 L N 1.741 122.915 121.223 -0.081 0.000 2.141 17 L HA -0.130 4.210 4.340 0.001 0.000 0.209 17 L C 2.291 179.106 176.870 -0.091 0.000 1.094 17 L CA 1.720 56.522 54.840 -0.065 0.000 0.763 17 L CB -0.360 41.684 42.059 -0.025 0.000 0.908 17 L HN -0.044 nan 8.230 nan 0.000 0.437 18 K N -1.245 119.078 120.400 -0.128 0.000 2.057 18 K HA -0.200 4.121 4.320 0.001 0.000 0.207 18 K C 1.965 178.478 176.600 -0.145 0.000 1.049 18 K CA 1.457 57.671 56.287 -0.122 0.000 0.931 18 K CB -0.034 32.390 32.500 -0.126 0.000 0.714 18 K HN 0.369 nan 8.250 nan 0.000 0.440 19 Q N 0.478 120.129 119.800 -0.248 0.000 2.167 19 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 19 Q C 2.074 178.015 176.000 -0.098 0.000 0.970 19 Q CA 1.352 57.035 55.803 -0.199 0.000 0.855 19 Q CB -0.179 28.387 28.738 -0.286 0.000 0.911 19 Q HN 0.381 nan 8.270 nan 0.000 0.438 20 R N -0.048 120.400 120.500 -0.087 0.000 2.115 20 R HA 0.067 4.407 4.340 0.001 0.000 0.226 20 R C 2.289 178.592 176.300 0.005 0.000 1.100 20 R CA 0.671 56.749 56.100 -0.036 0.000 0.980 20 R CB -0.089 30.185 30.300 -0.043 0.000 0.875 20 R HN 0.221 nan 8.270 nan 0.000 0.445 21 I N 0.205 120.772 120.570 -0.005 0.000 2.406 21 I HA -0.196 3.974 4.170 0.001 0.000 0.249 21 I C 1.982 178.138 176.117 0.064 0.000 1.122 21 I CA 0.985 62.309 61.300 0.039 0.000 1.431 21 I CB -0.026 37.979 38.000 0.009 0.000 1.087 21 I HN 0.084 nan 8.210 nan 0.000 0.424 22 I N 0.646 121.228 120.570 0.019 0.000 2.226 22 I HA -0.283 3.888 4.170 0.001 0.000 0.245 22 I C 2.585 178.718 176.117 0.028 0.000 1.100 22 I CA 1.304 62.613 61.300 0.016 0.000 1.374 22 I CB -0.213 37.783 38.000 -0.008 0.000 1.057 22 I HN 0.201 nan 8.210 nan 0.000 0.413 23 E N 0.548 120.767 120.200 0.030 0.000 2.047 23 E HA -0.303 4.047 4.350 0.001 0.000 0.191 23 E C 2.114 178.750 176.600 0.061 0.000 0.987 23 E CA 1.701 58.122 56.400 0.035 0.000 0.799 23 E CB -0.260 29.457 29.700 0.029 0.000 0.752 23 E HN 0.541 nan 8.360 nan 0.000 0.449 24 H N -0.390 118.682 119.070 0.002 0.000 2.387 24 H HA 0.007 4.564 4.556 0.001 0.000 0.299 24 H C 1.889 177.245 175.328 0.046 0.000 1.090 24 H CA 1.862 57.919 56.048 0.016 0.000 1.332 24 H CB -0.177 29.590 29.762 0.007 0.000 1.386 24 H HN 0.202 nan 8.280 nan 0.000 0.516 25 L N -0.038 121.190 121.223 0.009 0.000 2.156 25 L HA -0.099 4.241 4.340 0.001 0.000 0.208 25 L C 2.448 179.331 176.870 0.022 0.000 1.095 25 L CA 1.171 56.025 54.840 0.024 0.000 0.770 25 L CB -0.222 41.871 42.059 0.055 0.000 0.914 25 L HN 0.243 nan 8.230 nan 0.000 0.439 26 K N -0.532 119.864 120.400 -0.007 0.000 2.097 26 K HA -0.157 4.163 4.320 0.001 0.000 0.205 26 K C 2.112 178.680 176.600 -0.054 0.000 1.050 26 K CA 0.912 57.186 56.287 -0.021 0.000 0.938 26 K CB 0.017 32.509 32.500 -0.012 0.000 0.718 26 K HN 0.266 nan 8.250 nan 0.000 0.442 27 Q N -0.280 119.473 119.800 -0.078 0.000 2.311 27 Q HA -0.050 4.290 4.340 0.001 0.000 0.203 27 Q C 1.431 177.352 176.000 -0.132 0.000 0.954 27 Q CA 1.305 57.053 55.803 -0.093 0.000 0.885 27 Q CB 0.292 28.982 28.738 -0.079 0.000 0.963 27 Q HN 0.410 nan 8.270 nan 0.000 0.471 28 T N -3.978 110.474 114.554 -0.170 0.000 3.176 28 T HA 0.444 4.795 4.350 0.001 0.000 0.263 28 T C 1.108 175.629 174.700 -0.298 0.000 1.021 28 T CA 0.361 62.357 62.100 -0.173 0.000 0.905 28 T CB 0.633 69.414 68.868 -0.145 0.000 1.057 28 T HN 0.313 nan 8.240 nan 0.000 0.558 29 G N 1.183 109.830 108.800 -0.254 0.000 2.176 29 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 29 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 29 G C -0.131 174.547 174.900 -0.369 0.000 0.979 29 G CA 0.014 44.929 45.100 -0.308 0.000 0.641 29 G HN 0.750 nan 8.290 nan 0.000 0.530 30 H N -0.124 118.901 119.070 -0.074 0.000 2.499 30 H HA 0.670 5.226 4.556 0.001 0.000 0.352 30 H C 0.208 175.497 175.328 -0.065 0.000 1.237 30 H CA -0.211 55.797 56.048 -0.066 0.000 1.343 30 H CB 1.123 30.848 29.762 -0.061 0.000 1.578 30 H HN 0.193 nan 8.280 nan 0.000 0.577 31 E N 2.625 122.864 120.200 0.065 0.000 2.256 31 E HA 0.215 4.566 4.350 0.001 0.000 0.243 31 E C -2.710 173.859 176.600 -0.051 0.000 0.925 31 E CA -2.244 54.149 56.400 -0.013 0.000 0.748 31 E CB 0.676 30.351 29.700 -0.041 0.000 1.206 31 E HN 0.395 nan 8.360 nan 0.000 0.428 32 P HA 0.249 nan 4.420 nan 0.000 0.279 32 P C -0.430 176.832 177.300 -0.064 0.000 1.239 32 P CA -0.192 62.880 63.100 -0.047 0.000 0.789 32 P CB 1.221 32.917 31.700 -0.007 0.000 0.933 33 I N 1.956 122.475 120.570 -0.084 0.000 2.468 33 I HA 0.208 4.378 4.170 0.001 0.000 0.285 33 I C -0.104 176.058 176.117 0.075 0.000 1.039 33 I CA -0.665 60.619 61.300 -0.028 0.000 1.074 33 I CB 1.959 39.888 38.000 -0.119 0.000 1.228 33 I HN 0.168 nan 8.210 nan 0.000 0.436 34 D N 5.092 125.541 120.400 0.082 0.000 2.325 34 D HA 0.177 4.817 4.640 0.001 0.000 0.251 34 D C 0.507 176.892 176.300 0.142 0.000 1.196 34 D CA -0.186 53.873 54.000 0.098 0.000 0.866 34 D CB 1.257 42.101 40.800 0.072 0.000 1.101 34 D HN 0.538 nan 8.370 nan 0.000 0.476 35 C N 3.041 122.443 119.300 0.170 0.000 2.697 35 C HA 0.559 5.019 4.460 0.001 0.000 0.267 35 C C 1.144 176.282 174.990 0.246 0.000 1.278 35 C CA 0.303 59.441 59.018 0.200 0.000 1.708 35 C CB -1.253 26.613 27.740 0.210 0.000 1.860 35 C HN 0.842 nan 8.230 nan 0.000 0.589 36 G N 0.254 109.155 108.800 0.169 0.000 2.570 36 G HA2 0.378 4.339 3.960 0.001 0.000 0.686 36 G HA3 0.378 4.339 3.960 0.001 0.000 0.686 36 G C -0.600 174.119 174.900 -0.301 0.000 1.257 36 G CA -0.486 44.665 45.100 0.086 0.000 0.846 36 G HN 0.748 nan 8.290 nan 0.000 0.627 37 A N -0.133 122.233 122.820 -0.757 0.000 2.388 37 A HA 0.704 5.025 4.320 0.001 0.000 0.257 37 A C 1.585 179.164 177.584 -0.007 0.000 1.095 37 A CA 0.150 51.877 52.037 -0.515 0.000 0.791 37 A CB 0.435 19.032 19.000 -0.671 0.000 1.029 37 A HN 1.286 nan 8.150 nan 0.000 0.489 38 L N 0.864 122.123 121.223 0.060 0.000 2.270 38 L HA 0.086 4.426 4.340 0.001 0.000 0.210 38 L C 1.476 178.449 176.870 0.172 0.000 1.104 38 L CA 0.909 55.840 54.840 0.152 0.000 0.804 38 L CB -0.274 41.850 42.059 0.110 0.000 0.937 38 L HN 0.657 nan 8.230 nan 0.000 0.450 39 R N -1.509 118.950 120.500 -0.068 0.000 2.888 39 R HA 0.277 4.618 4.340 0.001 0.000 0.266 39 R C -1.310 174.540 176.300 -0.749 0.000 1.020 39 R CA -0.909 55.022 56.100 -0.280 0.000 0.963 39 R CB 1.813 32.052 30.300 -0.102 0.000 1.197 39 R HN -0.208 nan 8.270 nan 0.000 0.481 40 Y N 1.439 121.179 120.300 -0.934 0.000 2.436 40 Y HA 0.056 4.607 4.550 0.001 0.000 0.336 40 Y C -0.632 175.095 175.900 -0.289 0.000 1.049 40 Y CA 0.358 58.043 58.100 -0.692 0.000 1.294 40 Y CB 0.521 38.743 38.460 -0.397 0.000 1.179 40 Y HN 0.368 nan 8.280 nan 0.000 0.520 41 D N 5.074 125.072 120.400 -0.671 0.000 2.476 41 D HA 0.304 4.944 4.640 0.001 0.000 0.251 41 D C 0.290 176.191 176.300 -0.665 0.000 1.291 41 D CA -0.039 53.680 54.000 -0.468 0.000 0.939 41 D CB 1.502 42.175 40.800 -0.211 0.000 1.221 41 D HN 0.710 nan 8.370 nan 0.000 0.567 42 A N 3.384 125.772 122.820 -0.720 0.000 2.070 42 A HA -0.122 4.198 4.320 0.001 0.000 0.220 42 A C 1.176 178.245 177.584 -0.857 0.000 1.159 42 A CA 1.172 52.744 52.037 -0.775 0.000 0.656 42 A CB 0.063 18.903 19.000 -0.267 0.000 0.800 42 A HN 0.539 nan 8.150 nan 0.000 0.453 43 D N 0.091 120.215 120.400 -0.459 0.000 2.369 43 D HA 0.047 4.688 4.640 0.001 0.000 0.211 43 D C -0.196 176.032 176.300 -0.119 0.000 1.077 43 D CA 0.113 53.949 54.000 -0.274 0.000 0.842 43 D CB -0.041 40.672 40.800 -0.144 0.000 0.947 43 D HN 0.655 nan 8.370 nan 0.000 0.509 44 D N 0.487 120.859 120.400 -0.046 0.000 2.360 44 D HA 0.082 4.722 4.640 0.001 0.000 0.242 44 D C -0.121 176.329 176.300 0.250 0.000 1.184 44 D CA -0.065 54.017 54.000 0.136 0.000 0.930 44 D CB 0.914 41.839 40.800 0.209 0.000 1.161 44 D HN -0.283 nan 8.370 nan 0.000 0.447 45 D N -0.070 120.439 120.400 0.182 0.000 2.308 45 D HA 0.080 4.720 4.640 0.001 0.000 0.242 45 D C 0.610 176.970 176.300 0.100 0.000 1.059 45 D CA -0.485 53.545 54.000 0.051 0.000 0.830 45 D CB 0.898 41.629 40.800 -0.115 0.000 1.161 45 D HN 0.549 nan 8.370 nan 0.000 0.494 46 Y N 1.900 122.302 120.300 0.171 0.000 2.224 46 Y HA 0.021 4.571 4.550 0.001 0.000 0.289 46 Y C -1.115 174.867 175.900 0.136 0.000 1.146 46 Y CA 0.674 58.901 58.100 0.211 0.000 1.182 46 Y CB -2.035 36.485 38.460 0.099 0.000 0.983 46 Y HN 0.259 nan 8.280 nan 0.000 0.524 47 P HA -0.243 nan 4.420 nan 0.000 0.215 47 P C 1.760 179.012 177.300 -0.080 0.000 1.157 47 P CA 2.792 65.817 63.100 -0.124 0.000 0.874 47 P CB -0.212 31.315 31.700 -0.289 0.000 0.790 48 A N -1.567 121.111 122.820 -0.236 0.000 1.933 48 A HA -0.167 4.153 4.320 0.001 0.000 0.218 48 A C 1.992 179.422 177.584 -0.257 0.000 1.175 48 A CA 1.435 53.282 52.037 -0.316 0.000 0.628 48 A CB -1.775 16.919 19.000 -0.511 0.000 0.814 48 A HN 0.140 nan 8.150 nan 0.000 0.444 49 F N -0.632 119.340 119.950 0.038 0.000 2.206 49 F HA -0.166 4.362 4.527 0.001 0.000 0.298 49 F C 2.591 178.429 175.800 0.063 0.000 1.090 49 F CA 0.925 58.959 58.000 0.057 0.000 1.323 49 F CB -0.593 38.453 39.000 0.077 0.000 1.028 49 F HN 0.229 nan 8.300 nan 0.000 0.492 50 C N 0.204 119.650 119.300 0.243 0.000 2.457 50 C HA -0.049 4.412 4.460 0.001 0.000 0.278 50 C C 2.721 177.770 174.990 0.098 0.000 1.309 50 C CA 0.339 59.459 59.018 0.170 0.000 1.735 50 C CB -0.989 26.864 27.740 0.188 0.000 1.992 50 C HN 0.419 nan 8.230 nan 0.000 0.493 51 I N 1.611 122.218 120.570 0.062 0.000 2.315 51 I HA -0.172 3.998 4.170 0.001 0.000 0.248 51 I C 2.729 178.849 176.117 0.004 0.000 1.117 51 I CA 1.480 62.792 61.300 0.020 0.000 1.404 51 I CB -0.442 37.552 38.000 -0.010 0.000 1.071 51 I HN 0.268 nan 8.210 nan 0.000 0.419 52 A N 0.689 123.517 122.820 0.013 0.000 1.898 52 A HA -0.118 4.202 4.320 0.001 0.000 0.216 52 A C 2.533 180.109 177.584 -0.012 0.000 1.181 52 A CA 1.754 53.792 52.037 0.002 0.000 0.620 52 A CB -0.803 18.219 19.000 0.038 0.000 0.819 52 A HN 0.405 nan 8.150 nan 0.000 0.442 53 A N -0.333 122.515 122.820 0.048 0.000 1.930 53 A HA 0.238 4.558 4.320 0.001 0.000 0.217 53 A C 2.444 180.027 177.584 -0.001 0.000 1.175 53 A CA 1.895 53.966 52.037 0.056 0.000 0.627 53 A CB -0.826 18.257 19.000 0.137 0.000 0.815 53 A HN 0.973 nan 8.150 nan 0.000 0.443 54 A N -1.177 121.650 122.820 0.012 0.000 1.929 54 A HA 0.009 4.329 4.320 0.001 0.000 0.216 54 A C 2.268 179.827 177.584 -0.042 0.000 1.176 54 A CA 2.027 54.067 52.037 0.005 0.000 0.628 54 A CB -1.040 17.974 19.000 0.023 0.000 0.816 54 A HN 0.396 nan 8.150 nan 0.000 0.444 55 T N -0.141 114.376 114.554 -0.062 0.000 2.777 55 T HA -0.118 4.233 4.350 0.001 0.000 0.266 55 T C 2.045 176.657 174.700 -0.148 0.000 1.040 55 T CA 1.551 63.602 62.100 -0.081 0.000 1.141 55 T CB -0.216 68.612 68.868 -0.068 0.000 0.868 55 T HN 0.494 nan 8.240 nan 0.000 0.444 56 R N 0.488 120.828 120.500 -0.266 0.000 2.148 56 R HA -0.009 4.331 4.340 0.001 0.000 0.227 56 R C 2.647 178.615 176.300 -0.553 0.000 1.103 56 R CA 1.302 57.096 56.100 -0.510 0.000 0.983 56 R CB -0.447 29.330 30.300 -0.872 0.000 0.874 56 R HN 0.299 nan 8.270 nan 0.000 0.451 57 T N 0.474 114.830 114.554 -0.329 0.000 2.777 57 T HA -0.068 4.283 4.350 0.001 0.000 0.266 57 T C 1.946 176.650 174.700 0.006 0.000 1.040 57 T CA 1.108 63.197 62.100 -0.019 0.000 1.141 57 T CB -0.035 68.894 68.868 0.102 0.000 0.868 57 T HN -0.008 nan 8.240 nan 0.000 0.444 58 V N 1.594 121.490 119.914 -0.031 0.000 2.453 58 V HA -0.035 4.085 4.120 0.001 0.000 0.247 58 V C 2.730 178.813 176.094 -0.018 0.000 1.048 58 V CA 1.497 63.787 62.300 -0.017 0.000 1.049 58 V CB -0.942 30.867 31.823 -0.022 0.000 0.672 58 V HN 0.501 nan 8.190 nan 0.000 0.457 59 A N -0.746 122.048 122.820 -0.043 0.000 2.206 59 A HA -0.051 4.270 4.320 0.001 0.000 0.211 59 A C 1.131 178.715 177.584 -0.001 0.000 1.158 59 A CA 1.050 53.069 52.037 -0.030 0.000 0.761 59 A CB -0.201 18.768 19.000 -0.052 0.000 0.801 59 A HN 0.486 nan 8.150 nan 0.000 0.473 60 D N -0.137 120.278 120.400 0.025 0.000 2.502 60 D HA 0.335 4.975 4.640 0.001 0.000 0.301 60 D C -3.052 173.303 176.300 0.092 0.000 1.202 60 D CA -2.310 51.743 54.000 0.088 0.000 0.878 60 D CB 0.713 41.632 40.800 0.198 0.000 1.062 60 D HN 0.002 nan 8.370 nan 0.000 0.499 61 P HA 0.249 nan 4.420 nan 0.000 0.265 61 P C 1.002 178.333 177.300 0.050 0.000 1.193 61 P CA 0.609 63.736 63.100 0.044 0.000 0.765 61 P CB 0.968 32.687 31.700 0.031 0.000 0.823 62 G N 1.492 110.317 108.800 0.042 0.000 2.258 62 G HA2 -0.239 3.721 3.960 0.001 0.000 0.233 62 G HA3 -0.239 3.721 3.960 0.001 0.000 0.233 62 G C 0.412 175.333 174.900 0.035 0.000 1.006 62 G CA 0.246 45.367 45.100 0.035 0.000 0.620 62 G HN 0.831 nan 8.290 nan 0.000 0.511 63 S N 0.430 116.174 115.700 0.073 0.000 2.603 63 S HA 0.802 5.273 4.470 0.001 0.000 0.268 63 S C 0.422 175.077 174.600 0.091 0.000 1.317 63 S CA -0.260 57.997 58.200 0.094 0.000 1.012 63 S CB 1.834 65.175 63.200 0.235 0.000 0.926 63 S HN 0.709 nan 8.310 nan 0.000 0.539 64 L N 0.430 121.703 121.223 0.083 0.000 2.267 64 L HA 0.901 5.241 4.340 0.001 0.000 0.264 64 L C 0.571 177.589 176.870 0.247 0.000 1.021 64 L CA -0.916 53.998 54.840 0.124 0.000 0.861 64 L CB 1.894 43.933 42.059 -0.033 0.000 1.443 64 L HN 0.954 nan 8.230 nan 0.000 0.475 65 G N 0.158 109.160 108.800 0.337 0.000 2.703 65 G HA2 0.677 4.638 3.960 0.001 0.000 0.294 65 G HA3 0.677 4.638 3.960 0.001 0.000 0.294 65 G C -1.781 173.240 174.900 0.201 0.000 1.451 65 G CA -0.352 44.912 45.100 0.273 0.000 0.869 65 G HN 0.345 nan 8.290 nan 0.000 0.516 66 I N 0.899 121.538 120.570 0.115 0.000 2.569 66 I HA 0.499 4.669 4.170 0.001 0.000 0.290 66 I C -0.306 175.823 176.117 0.020 0.000 1.088 66 I CA -1.312 59.989 61.300 0.001 0.000 1.047 66 I CB 2.318 40.315 38.000 -0.005 0.000 1.237 66 I HN 0.435 nan 8.210 nan 0.000 0.421 67 V N 4.717 124.624 119.914 -0.012 0.000 2.540 67 V HA 0.644 4.764 4.120 0.001 0.000 0.302 67 V C -0.910 175.176 176.094 -0.014 0.000 1.035 67 V CA -0.640 61.670 62.300 0.016 0.000 0.873 67 V CB 1.983 33.829 31.823 0.039 0.000 0.992 67 V HN 0.417 nan 8.190 nan 0.000 0.428 68 L N 4.481 125.700 121.223 -0.006 0.000 2.365 68 L HA 1.013 5.353 4.340 0.001 0.000 0.273 68 L C 0.582 177.427 176.870 -0.043 0.000 1.000 68 L CA 0.313 55.138 54.840 -0.026 0.000 0.819 68 L CB 1.159 43.205 42.059 -0.021 0.000 1.284 68 L HN 1.069 nan 8.230 nan 0.000 0.418 69 G N 0.657 109.413 108.800 -0.072 0.000 2.976 69 G HA2 0.502 4.462 3.960 0.001 0.000 0.276 69 G HA3 0.502 4.462 3.960 0.001 0.000 0.276 69 G C 0.500 175.339 174.900 -0.102 0.000 1.207 69 G CA 0.213 45.244 45.100 -0.115 0.000 0.803 69 G HN 0.637 nan 8.290 nan 0.000 0.572 70 G N -0.042 108.685 108.800 -0.122 0.000 2.424 70 G HA2 0.050 4.010 3.960 0.001 0.000 0.214 70 G HA3 0.050 4.010 3.960 0.001 0.000 0.214 70 G C 1.917 176.762 174.900 -0.091 0.000 1.202 70 G CA 2.476 47.524 45.100 -0.086 0.000 0.793 70 G HN 1.333 nan 8.290 nan 0.000 0.534 71 S N -1.313 114.322 115.700 -0.108 0.000 2.502 71 S HA 0.386 4.856 4.470 0.001 0.000 0.215 71 S C 1.915 176.463 174.600 -0.086 0.000 1.009 71 S CA 1.033 59.171 58.200 -0.104 0.000 0.908 71 S CB 0.401 63.538 63.200 -0.105 0.000 0.801 71 S HN 1.623 nan 8.310 nan 0.000 0.505 72 G N 1.935 110.670 108.800 -0.108 0.000 2.199 72 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 72 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 72 G C 0.913 175.745 174.900 -0.114 0.000 0.982 72 G CA 0.431 45.474 45.100 -0.094 0.000 0.632 72 G HN 0.453 nan 8.290 nan 0.000 0.529 73 N N 0.809 119.429 118.700 -0.133 0.000 2.173 73 N HA -0.017 4.724 4.740 0.001 0.000 0.184 73 N C 2.416 177.833 175.510 -0.155 0.000 1.025 73 N CA 1.721 54.702 53.050 -0.114 0.000 0.852 73 N CB -0.800 37.631 38.487 -0.093 0.000 0.998 73 N HN 0.493 nan 8.380 nan 0.000 0.427 74 G N 0.814 109.439 108.800 -0.292 0.000 2.462 74 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 74 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 74 G C 1.482 176.141 174.900 -0.401 0.000 1.121 74 G CA 0.789 45.619 45.100 -0.450 0.000 0.758 74 G HN 0.296 nan 8.290 nan 0.000 0.559 75 E N 0.391 120.379 120.200 -0.354 0.000 2.076 75 E HA -0.048 4.302 4.350 0.001 0.000 0.190 75 E C 2.622 179.215 176.600 -0.012 0.000 0.979 75 E CA 1.372 57.701 56.400 -0.118 0.000 0.807 75 E CB -0.268 29.371 29.700 -0.102 0.000 0.761 75 E HN 0.678 nan 8.360 nan 0.000 0.454 76 Q N 0.381 120.158 119.800 -0.039 0.000 2.230 76 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 76 Q C 1.825 177.835 176.000 0.016 0.000 0.963 76 Q CA 1.218 57.016 55.803 -0.009 0.000 0.866 76 Q CB -0.447 28.279 28.738 -0.020 0.000 0.931 76 Q HN 0.283 nan 8.270 nan 0.000 0.452 77 I N 1.041 121.622 120.570 0.017 0.000 2.202 77 I HA -0.224 3.946 4.170 0.001 0.000 0.242 77 I C 2.425 178.587 176.117 0.074 0.000 1.091 77 I CA 1.097 62.424 61.300 0.045 0.000 1.368 77 I CB -0.483 37.545 38.000 0.048 0.000 1.058 77 I HN 0.407 nan 8.210 nan 0.000 0.410 78 A N 0.628 123.517 122.820 0.115 0.000 1.902 78 A HA -0.143 4.178 4.320 0.001 0.000 0.217 78 A C 2.512 180.145 177.584 0.081 0.000 1.181 78 A CA 1.783 53.896 52.037 0.127 0.000 0.623 78 A CB -0.831 18.298 19.000 0.215 0.000 0.818 78 A HN 0.425 nan 8.150 nan 0.000 0.443 79 A N -0.030 122.833 122.820 0.072 0.000 1.969 79 A HA -0.153 4.167 4.320 0.001 0.000 0.218 79 A C 1.838 179.447 177.584 0.041 0.000 1.169 79 A CA 1.555 53.623 52.037 0.052 0.000 0.635 79 A CB -0.524 18.503 19.000 0.045 0.000 0.810 79 A HN 0.526 nan 8.150 nan 0.000 0.445 80 N N -0.244 118.482 118.700 0.043 0.000 2.494 80 N HA -0.051 4.689 4.740 0.001 0.000 0.182 80 N C 0.997 176.537 175.510 0.049 0.000 1.076 80 N CA 0.585 53.660 53.050 0.043 0.000 0.908 80 N CB 0.001 38.514 38.487 0.043 0.000 0.967 80 N HN 0.295 nan 8.380 nan 0.000 0.449 81 K N 0.453 120.882 120.400 0.049 0.000 2.366 81 K HA 0.112 4.433 4.320 0.001 0.000 0.198 81 K C 0.319 176.940 176.600 0.035 0.000 1.044 81 K CA 0.004 56.319 56.287 0.047 0.000 0.973 81 K CB -0.115 32.411 32.500 0.042 0.000 0.767 81 K HN -0.036 nan 8.250 nan 0.000 0.475 82 V N 4.296 124.226 119.914 0.027 0.000 2.521 82 V HA 0.062 4.182 4.120 0.001 0.000 0.286 82 V C -2.237 173.863 176.094 0.010 0.000 1.034 82 V CA -1.611 60.696 62.300 0.012 0.000 1.045 82 V CB 0.548 32.374 31.823 0.006 0.000 0.974 82 V HN 0.030 nan 8.190 nan 0.000 0.480 83 P HA 0.205 nan 4.420 nan 0.000 0.263 83 P C 0.965 178.258 177.300 -0.011 0.000 1.195 83 P CA 1.356 64.450 63.100 -0.010 0.000 0.762 83 P CB 0.508 32.193 31.700 -0.025 0.000 0.799 84 G N 2.036 110.831 108.800 -0.008 0.000 2.241 84 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 84 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 84 G C 0.403 175.297 174.900 -0.009 0.000 0.998 84 G CA 0.010 45.102 45.100 -0.012 0.000 0.621 84 G HN 0.857 nan 8.290 nan 0.000 0.519 85 A N 0.124 122.945 122.820 0.001 0.000 2.316 85 A HA 0.836 5.156 4.320 0.001 0.000 0.284 85 A C 0.504 178.094 177.584 0.011 0.000 1.115 85 A CA 0.000 52.042 52.037 0.008 0.000 0.812 85 A CB 0.520 19.529 19.000 0.016 0.000 1.064 85 A HN 0.511 nan 8.150 nan 0.000 0.489 86 R N 0.836 121.342 120.500 0.010 0.000 2.539 86 R HA 0.370 4.710 4.340 0.001 0.000 0.295 86 R C -1.783 174.529 176.300 0.020 0.000 1.138 86 R CA -0.243 55.862 56.100 0.008 0.000 0.936 86 R CB 1.552 31.840 30.300 -0.020 0.000 1.182 86 R HN 0.656 nan 8.270 nan 0.000 0.459 87 C N 3.515 122.825 119.300 0.018 0.000 2.293 87 C HA 0.711 5.172 4.460 0.001 0.000 0.323 87 C C 0.577 175.564 174.990 -0.004 0.000 1.240 87 C CA -0.254 58.766 59.018 0.004 0.000 1.497 87 C CB -0.107 27.636 27.740 0.004 0.000 2.171 87 C HN 0.911 nan 8.230 nan 0.000 0.465 88 A N 4.813 127.622 122.820 -0.018 0.000 2.304 88 A HA 0.649 4.969 4.320 0.001 0.000 0.271 88 A C -0.602 176.964 177.584 -0.031 0.000 1.091 88 A CA -0.476 51.554 52.037 -0.011 0.000 0.812 88 A CB 0.424 19.420 19.000 -0.006 0.000 1.056 88 A HN 0.980 nan 8.150 nan 0.000 0.489 89 L N 1.800 123.035 121.223 0.019 0.000 2.261 89 L HA 0.578 4.918 4.340 0.001 0.000 0.289 89 L C 0.412 177.338 176.870 0.093 0.000 1.059 89 L CA 0.241 55.110 54.840 0.048 0.000 0.816 89 L CB 0.771 42.882 42.059 0.087 0.000 1.191 89 L HN 0.698 nan 8.230 nan 0.000 0.431 90 A N 6.659 129.482 122.820 0.005 0.000 2.279 90 A HA 0.395 4.715 4.320 0.001 0.000 0.306 90 A C 0.143 177.766 177.584 0.065 0.000 1.300 90 A CA -0.563 51.440 52.037 -0.056 0.000 0.925 90 A CB -0.069 18.826 19.000 -0.176 0.000 1.152 90 A HN 0.950 nan 8.150 nan 0.000 0.544 91 W N 2.545 123.832 121.300 -0.020 0.000 2.862 91 W HA 0.407 5.067 4.660 0.001 0.000 0.376 91 W C -0.228 176.262 176.519 -0.049 0.000 1.028 91 W CA 0.278 57.658 57.345 0.059 0.000 1.757 91 W CB -1.084 28.451 29.460 0.125 0.000 1.128 91 W HN 0.877 nan 8.180 nan 0.000 0.566 92 S N -1.528 113.855 115.700 -0.528 0.000 2.611 92 S HA 0.323 4.793 4.470 0.001 0.000 0.268 92 S C 0.112 174.476 174.600 -0.392 0.000 1.156 92 S CA -0.392 57.495 58.200 -0.521 0.000 0.817 92 S CB 2.159 64.856 63.200 -0.839 0.000 1.122 92 S HN -0.198 nan 8.310 nan 0.000 0.466 93 V N 1.487 121.232 119.914 -0.282 0.000 2.407 93 V HA -0.165 3.955 4.120 0.001 0.000 0.248 93 V C 2.859 178.834 176.094 -0.198 0.000 1.055 93 V CA 2.403 64.587 62.300 -0.192 0.000 1.049 93 V CB -0.938 30.805 31.823 -0.134 0.000 0.662 93 V HN 0.939 nan 8.190 nan 0.000 0.455 94 Q N 0.120 119.765 119.800 -0.258 0.000 2.046 94 Q HA -0.209 4.131 4.340 0.001 0.000 0.200 94 Q C 2.363 178.211 176.000 -0.253 0.000 0.975 94 Q CA 2.320 57.982 55.803 -0.235 0.000 0.836 94 Q CB -0.117 28.472 28.738 -0.248 0.000 0.896 94 Q HN 0.835 nan 8.270 nan 0.000 0.428 95 T N -2.255 112.078 114.554 -0.368 0.000 2.985 95 T HA 0.128 4.478 4.350 0.001 0.000 0.266 95 T C 1.809 176.400 174.700 -0.182 0.000 1.076 95 T CA 0.720 62.638 62.100 -0.303 0.000 1.135 95 T CB -0.143 68.453 68.868 -0.453 0.000 0.890 95 T HN 0.291 nan 8.240 nan 0.000 0.480 96 A N 1.801 124.519 122.820 -0.169 0.000 1.898 96 A HA 0.411 4.732 4.320 0.001 0.000 0.216 96 A C 2.759 180.373 177.584 0.049 0.000 1.181 96 A CA 1.563 53.573 52.037 -0.046 0.000 0.620 96 A CB -1.278 17.697 19.000 -0.043 0.000 0.819 96 A HN 0.676 nan 8.150 nan 0.000 0.442 97 A N -0.385 122.421 122.820 -0.022 0.000 1.897 97 A HA 0.057 4.377 4.320 0.001 0.000 0.215 97 A C 2.100 179.670 177.584 -0.025 0.000 1.181 97 A CA 1.333 53.365 52.037 -0.009 0.000 0.620 97 A CB -0.537 18.438 19.000 -0.042 0.000 0.821 97 A HN 0.441 nan 8.150 nan 0.000 0.443 98 L N -0.715 120.447 121.223 -0.102 0.000 2.217 98 L HA -0.116 4.224 4.340 0.001 0.000 0.211 98 L C 2.969 179.791 176.870 -0.081 0.000 1.107 98 L CA 0.705 55.427 54.840 -0.197 0.000 0.783 98 L CB -0.390 41.481 42.059 -0.313 0.000 0.919 98 L HN 0.431 nan 8.230 nan 0.000 0.442 99 A N -0.060 122.757 122.820 -0.006 0.000 1.933 99 A HA -0.164 4.156 4.320 0.001 0.000 0.218 99 A C 2.393 180.043 177.584 0.109 0.000 1.175 99 A CA 1.254 53.325 52.037 0.058 0.000 0.628 99 A CB -0.264 18.785 19.000 0.083 0.000 0.814 99 A HN 0.237 nan 8.150 nan 0.000 0.444 100 R N -0.309 120.274 120.500 0.138 0.000 2.055 100 R HA -0.018 4.323 4.340 0.001 0.000 0.226 100 R C 2.004 178.455 176.300 0.251 0.000 1.135 100 R CA 1.404 57.589 56.100 0.141 0.000 0.959 100 R CB -0.900 29.449 30.300 0.082 0.000 0.854 100 R HN 0.712 nan 8.270 nan 0.000 0.431 101 E N -0.254 120.075 120.200 0.215 0.000 2.058 101 E HA -0.173 4.178 4.350 0.001 0.000 0.194 101 E C 1.958 178.793 176.600 0.392 0.000 0.997 101 E CA 1.292 57.869 56.400 0.294 0.000 0.801 101 E CB -0.009 29.818 29.700 0.212 0.000 0.746 101 E HN 0.564 nan 8.360 nan 0.000 0.450 102 H N -1.174 117.867 119.070 -0.047 0.000 2.406 102 H HA 0.132 4.688 4.556 0.001 0.000 0.304 102 H C 1.265 176.514 175.328 -0.132 0.000 1.042 102 H CA 0.600 56.385 56.048 -0.438 0.000 1.360 102 H CB 0.308 29.830 29.762 -0.400 0.000 1.448 102 H HN 0.092 nan 8.280 nan 0.000 0.553 103 N N 0.722 119.465 118.700 0.071 0.000 2.353 103 N HA -0.075 4.665 4.740 0.001 0.000 0.185 103 N C 0.149 175.534 175.510 -0.208 0.000 1.098 103 N CA -0.047 52.988 53.050 -0.025 0.000 0.872 103 N CB 0.356 38.849 38.487 0.009 0.000 0.970 103 N HN 0.143 nan 8.380 nan 0.000 0.467 104 N N 0.865 119.383 118.700 -0.305 0.000 2.721 104 N HA -0.217 4.524 4.740 0.001 0.000 0.249 104 N C -0.841 174.511 175.510 -0.262 0.000 1.072 104 N CA 0.544 53.253 53.050 -0.568 0.000 0.710 104 N CB -1.223 36.395 38.487 -1.448 0.000 0.993 104 N HN 0.380 nan 8.380 nan 0.000 0.547 105 A N 0.338 123.120 122.820 -0.063 0.000 2.491 105 A HA 0.200 4.520 4.320 0.001 0.000 0.261 105 A C 1.213 178.875 177.584 0.130 0.000 1.101 105 A CA 0.149 52.212 52.037 0.042 0.000 0.772 105 A CB 0.298 19.361 19.000 0.106 0.000 1.043 105 A HN 0.519 nan 8.150 nan 0.000 0.501 106 Q N 1.426 121.283 119.800 0.094 0.000 2.389 106 Q HA 0.237 4.578 4.340 0.001 0.000 0.204 106 Q C -0.453 175.742 176.000 0.326 0.000 0.944 106 Q CA 0.850 56.737 55.803 0.140 0.000 0.908 106 Q CB -0.091 28.689 28.738 0.070 0.000 1.002 106 Q HN 0.722 nan 8.270 nan 0.000 0.493 107 L N 0.123 121.501 121.223 0.257 0.000 2.371 107 L HA 0.585 4.925 4.340 0.001 0.000 0.262 107 L C -0.739 176.058 176.870 -0.121 0.000 1.006 107 L CA -1.109 53.817 54.840 0.144 0.000 0.818 107 L CB 2.037 44.137 42.059 0.070 0.000 1.354 107 L HN 0.027 nan 8.230 nan 0.000 0.415 108 I N -1.738 118.579 120.570 -0.421 0.000 2.828 108 I HA 0.927 5.097 4.170 0.001 0.000 0.302 108 I C -0.071 175.895 176.117 -0.252 0.000 1.101 108 I CA -0.734 60.300 61.300 -0.444 0.000 1.031 108 I CB 2.167 39.670 38.000 -0.828 0.000 1.231 108 I HN 0.516 nan 8.210 nan 0.000 0.427 109 G N 4.669 113.379 108.800 -0.151 0.000 2.371 109 G HA2 0.766 4.726 3.960 0.001 0.000 0.326 109 G HA3 0.766 4.726 3.960 0.001 0.000 0.326 109 G C -0.888 173.973 174.900 -0.065 0.000 1.127 109 G CA -0.705 44.342 45.100 -0.088 0.000 0.885 109 G HN 0.614 nan 8.290 nan 0.000 0.477 110 I N 0.769 121.316 120.570 -0.038 0.000 2.582 110 I HA 0.435 4.605 4.170 0.001 0.000 0.292 110 I C 0.494 176.630 176.117 0.033 0.000 1.066 110 I CA -1.041 60.278 61.300 0.031 0.000 1.053 110 I CB 2.646 40.656 38.000 0.016 0.000 1.241 110 I HN 0.573 nan 8.210 nan 0.000 0.421 111 G N 2.745 111.582 108.800 0.062 0.000 2.327 111 G HA2 0.406 4.366 3.960 0.001 0.000 0.302 111 G HA3 0.406 4.366 3.960 0.001 0.000 0.302 111 G C 0.844 175.739 174.900 -0.009 0.000 1.113 111 G CA -0.250 44.836 45.100 -0.023 0.000 0.921 111 G HN 0.917 nan 8.290 nan 0.000 0.425 112 G N 2.090 110.885 108.800 -0.008 0.000 2.443 112 G HA2 -0.154 3.806 3.960 0.001 0.000 0.219 112 G HA3 -0.154 3.806 3.960 0.001 0.000 0.219 112 G C 1.650 176.536 174.900 -0.024 0.000 1.131 112 G CA 0.161 45.266 45.100 0.007 0.000 0.775 112 G HN 0.573 nan 8.290 nan 0.000 0.547 113 R N -0.597 119.869 120.500 -0.056 0.000 2.299 113 R HA 0.244 4.584 4.340 0.001 0.000 0.197 113 R C 2.037 178.264 176.300 -0.122 0.000 0.971 113 R CA 0.345 56.407 56.100 -0.063 0.000 1.030 113 R CB 0.046 30.318 30.300 -0.046 0.000 0.932 113 R HN 0.263 nan 8.270 nan 0.000 0.477 114 M N -0.696 118.759 119.600 -0.242 0.000 2.516 114 M HA 0.134 4.614 4.480 0.001 0.000 0.259 114 M C -0.009 176.000 176.300 -0.486 0.000 1.146 114 M CA 0.914 55.961 55.300 -0.422 0.000 1.122 114 M CB 0.139 32.356 32.600 -0.639 0.000 1.341 114 M HN -0.001 nan 8.290 nan 0.000 0.478 115 H N -0.191 118.885 119.070 0.010 0.000 2.797 115 H HA 0.413 4.969 4.556 0.001 0.000 0.372 115 H C 0.061 175.387 175.328 -0.004 0.000 1.168 115 H CA -0.647 55.407 56.048 0.010 0.000 1.163 115 H CB 0.926 30.693 29.762 0.008 0.000 1.778 115 H HN 0.039 nan 8.280 nan 0.000 0.551 116 T N -1.989 112.642 114.554 0.127 0.000 2.788 116 T HA 0.139 4.490 4.350 0.001 0.000 0.287 116 T C 1.591 176.315 174.700 0.041 0.000 1.007 116 T CA -0.606 61.528 62.100 0.058 0.000 1.005 116 T CB 0.508 69.397 68.868 0.035 0.000 1.012 116 T HN 0.245 nan 8.240 nan 0.000 0.530 117 V N 1.589 121.507 119.914 0.007 0.000 2.343 117 V HA -0.115 4.005 4.120 0.001 0.000 0.247 117 V C 3.105 179.167 176.094 -0.053 0.000 1.051 117 V CA 2.236 64.523 62.300 -0.022 0.000 1.036 117 V CB -1.690 30.116 31.823 -0.027 0.000 0.654 117 V HN 1.076 nan 8.190 nan 0.000 0.451 118 A N -0.293 122.501 122.820 -0.043 0.000 1.902 118 A HA -0.248 4.072 4.320 0.001 0.000 0.217 118 A C 2.171 179.710 177.584 -0.075 0.000 1.181 118 A CA 1.911 53.911 52.037 -0.061 0.000 0.623 118 A CB -0.464 18.515 19.000 -0.036 0.000 0.818 118 A HN 0.628 nan 8.150 nan 0.000 0.443 119 E N -0.353 119.816 120.200 -0.051 0.000 2.106 119 E HA -0.064 4.286 4.350 0.001 0.000 0.192 119 E C 2.225 178.730 176.600 -0.159 0.000 0.984 119 E CA 0.871 57.221 56.400 -0.083 0.000 0.806 119 E CB -0.238 29.445 29.700 -0.028 0.000 0.750 119 E HN 0.631 nan 8.360 nan 0.000 0.458 120 A N 0.875 123.624 122.820 -0.119 0.000 1.929 120 A HA -0.068 4.253 4.320 0.001 0.000 0.216 120 A C 2.097 179.591 177.584 -0.150 0.000 1.176 120 A CA 0.731 52.687 52.037 -0.135 0.000 0.628 120 A CB -0.344 18.634 19.000 -0.037 0.000 0.816 120 A HN 0.120 nan 8.150 nan 0.000 0.444 121 L N -0.969 120.143 121.223 -0.185 0.000 2.313 121 L HA -0.064 4.277 4.340 0.001 0.000 0.214 121 L C 2.908 179.653 176.870 -0.208 0.000 1.119 121 L CA 0.719 55.380 54.840 -0.299 0.000 0.809 121 L CB -0.417 41.322 42.059 -0.533 0.000 0.933 121 L HN 0.427 nan 8.230 nan 0.000 0.449 122 A N 0.416 123.146 122.820 -0.149 0.000 1.929 122 A HA -0.098 4.223 4.320 0.001 0.000 0.216 122 A C 2.187 179.717 177.584 -0.090 0.000 1.176 122 A CA 1.057 53.035 52.037 -0.097 0.000 0.628 122 A CB -0.423 18.521 19.000 -0.093 0.000 0.816 122 A HN 0.305 nan 8.150 nan 0.000 0.444 123 I N -0.436 120.055 120.570 -0.132 0.000 2.226 123 I HA -0.201 3.969 4.170 0.001 0.000 0.245 123 I C 2.275 178.366 176.117 -0.043 0.000 1.100 123 I CA 1.000 62.222 61.300 -0.129 0.000 1.374 123 I CB -0.177 37.697 38.000 -0.210 0.000 1.057 123 I HN 0.145 nan 8.210 nan 0.000 0.413 124 V N 0.525 120.420 119.914 -0.032 0.000 2.427 124 V HA -0.263 3.858 4.120 0.001 0.000 0.248 124 V C 2.028 178.175 176.094 0.087 0.000 1.051 124 V CA 1.810 64.141 62.300 0.052 0.000 1.048 124 V CB -0.641 31.203 31.823 0.036 0.000 0.666 124 V HN 0.394 nan 8.190 nan 0.000 0.456 125 D N 0.643 121.082 120.400 0.065 0.000 2.117 125 D HA -0.125 4.516 4.640 0.001 0.000 0.197 125 D C 2.259 178.587 176.300 0.045 0.000 0.987 125 D CA 1.677 55.724 54.000 0.078 0.000 0.829 125 D CB -0.295 40.562 40.800 0.096 0.000 0.961 125 D HN 0.435 nan 8.370 nan 0.000 0.460 126 A N 0.499 123.341 122.820 0.036 0.000 1.933 126 A HA -0.185 4.136 4.320 0.001 0.000 0.218 126 A C 2.071 179.698 177.584 0.072 0.000 1.175 126 A CA 1.010 53.065 52.037 0.030 0.000 0.628 126 A CB -0.875 18.123 19.000 -0.004 0.000 0.814 126 A HN 0.235 nan 8.150 nan 0.000 0.444 127 F N 1.054 120.967 119.950 -0.061 0.000 2.113 127 F HA -0.115 4.412 4.527 0.001 0.000 0.297 127 F C 2.173 177.944 175.800 -0.048 0.000 1.103 127 F CA 1.949 59.916 58.000 -0.055 0.000 1.248 127 F CB -0.306 38.657 39.000 -0.062 0.000 0.999 127 F HN 0.122 nan 8.300 nan 0.000 0.475 128 V N -1.792 118.000 119.914 -0.204 0.000 3.461 128 V HA 0.038 4.158 4.120 0.001 0.000 0.267 128 V C 1.576 177.571 176.094 -0.166 0.000 1.186 128 V CA 1.649 63.751 62.300 -0.331 0.000 1.154 128 V CB -1.350 30.228 31.823 -0.409 0.000 0.802 128 V HN 0.518 nan 8.190 nan 0.000 0.474 129 T N -3.779 110.726 114.554 -0.082 0.000 2.969 129 T HA 0.148 4.498 4.350 0.001 0.000 0.250 129 T C 0.894 175.581 174.700 -0.023 0.000 1.021 129 T CA 0.525 62.615 62.100 -0.016 0.000 1.003 129 T CB -0.287 68.594 68.868 0.022 0.000 1.040 129 T HN 0.409 nan 8.240 nan 0.000 0.492 130 T N 5.629 120.161 114.554 -0.036 0.000 2.779 130 T HA 0.394 4.744 4.350 0.001 0.000 0.296 130 T C -2.441 172.262 174.700 0.004 0.000 0.938 130 T CA -0.912 61.184 62.100 -0.007 0.000 1.119 130 T CB 1.050 69.923 68.868 0.008 0.000 0.891 130 T HN 0.296 nan 8.240 nan 0.000 0.526 131 P HA 0.103 nan 4.420 nan 0.000 0.277 131 P C -0.339 177.053 177.300 0.154 0.000 1.240 131 P CA -0.902 62.239 63.100 0.069 0.000 0.798 131 P CB 0.914 32.636 31.700 0.036 0.000 0.979 132 W N 3.426 124.720 121.300 -0.010 0.000 2.303 132 W HA 0.075 4.735 4.660 0.000 0.000 0.318 132 W C 0.801 177.339 176.519 0.032 0.000 1.362 132 W CA -0.200 57.152 57.345 0.012 0.000 1.234 132 W CB 0.777 30.242 29.460 0.009 0.000 1.248 132 W HN 0.499 nan 8.180 nan 0.000 0.546 133 S N 4.360 119.850 115.700 -0.350 0.000 2.428 133 S HA -0.171 4.299 4.470 0.001 0.000 0.230 133 S C 0.988 175.093 174.600 -0.825 0.000 1.014 133 S CA 1.308 59.235 58.200 -0.455 0.000 0.957 133 S CB -0.217 62.881 63.200 -0.170 0.000 0.784 133 S HN 0.731 nan 8.310 nan 0.000 0.499 134 K N 0.142 119.446 120.400 -1.826 0.000 3.341 134 K HA -0.158 4.162 4.320 0.001 0.000 0.305 134 K C 0.312 176.582 176.600 -0.551 0.000 1.270 134 K CA 0.389 55.918 56.287 -1.263 0.000 0.897 134 K CB -2.774 29.324 32.500 -0.670 0.000 1.264 134 K HN 0.659 nan 8.250 nan 0.000 0.468 135 A N 1.373 123.925 122.820 -0.446 0.000 2.445 135 A HA 0.024 4.344 4.320 0.001 0.000 0.242 135 A C 1.435 178.923 177.584 -0.159 0.000 1.075 135 A CA 0.355 52.249 52.037 -0.238 0.000 0.777 135 A CB 0.576 19.435 19.000 -0.235 0.000 1.013 135 A HN 0.383 nan 8.150 nan 0.000 0.493 136 Q N 0.714 120.432 119.800 -0.136 0.000 2.124 136 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 136 Q C 2.147 178.114 176.000 -0.054 0.000 0.977 136 Q CA 1.914 57.677 55.803 -0.067 0.000 0.850 136 Q CB -0.104 28.596 28.738 -0.064 0.000 0.901 136 Q HN 0.882 nan 8.270 nan 0.000 0.429 137 R N -1.167 119.239 120.500 -0.156 0.000 2.115 137 R HA -0.129 4.211 4.340 0.001 0.000 0.226 137 R C 1.645 177.922 176.300 -0.038 0.000 1.100 137 R CA 1.364 57.382 56.100 -0.138 0.000 0.980 137 R CB -0.568 29.596 30.300 -0.227 0.000 0.875 137 R HN 0.348 nan 8.270 nan 0.000 0.445 138 H N 0.676 119.787 119.070 0.068 0.000 2.357 138 H HA -0.065 4.491 4.556 0.001 0.000 0.301 138 H C 1.979 177.479 175.328 0.288 0.000 1.082 138 H CA 1.730 57.893 56.048 0.191 0.000 1.342 138 H CB -0.205 29.742 29.762 0.309 0.000 1.389 138 H HN 0.267 nan 8.280 nan 0.000 0.511 139 Q N 1.327 121.386 119.800 0.431 0.000 2.167 139 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 139 Q C 2.464 178.574 176.000 0.183 0.000 0.970 139 Q CA 1.268 57.281 55.803 0.350 0.000 0.855 139 Q CB -0.020 28.911 28.738 0.322 0.000 0.911 139 Q HN 0.336 nan 8.270 nan 0.000 0.438 140 R N -0.494 120.084 120.500 0.130 0.000 2.081 140 R HA -0.085 4.256 4.340 0.001 0.000 0.235 140 R C 2.082 178.433 176.300 0.084 0.000 1.131 140 R CA 1.542 57.691 56.100 0.083 0.000 0.960 140 R CB -0.021 30.308 30.300 0.048 0.000 0.856 140 R HN 0.168 nan 8.270 nan 0.000 0.436 141 R N -0.087 120.474 120.500 0.103 0.000 2.115 141 R HA 0.001 4.341 4.340 0.001 0.000 0.226 141 R C 2.258 178.609 176.300 0.086 0.000 1.100 141 R CA 1.332 57.488 56.100 0.094 0.000 0.980 141 R CB -0.188 30.181 30.300 0.116 0.000 0.875 141 R HN 0.288 nan 8.270 nan 0.000 0.445 142 I N 0.742 121.369 120.570 0.094 0.000 2.394 142 I HA -0.228 3.942 4.170 0.001 0.000 0.251 142 I C 1.209 177.358 176.117 0.052 0.000 1.136 142 I CA 1.169 62.500 61.300 0.053 0.000 1.425 142 I CB -0.122 37.886 38.000 0.013 0.000 1.079 142 I HN 0.082 nan 8.210 nan 0.000 0.425 143 D N 0.746 121.186 120.400 0.066 0.000 2.183 143 D HA -0.067 4.573 4.640 0.001 0.000 0.203 143 D C 2.210 178.547 176.300 0.061 0.000 0.969 143 D CA 1.124 55.160 54.000 0.059 0.000 0.842 143 D CB -0.045 40.792 40.800 0.061 0.000 0.957 143 D HN 0.294 nan 8.370 nan 0.000 0.484 144 I N 0.131 120.741 120.570 0.065 0.000 2.252 144 I HA -0.202 3.968 4.170 0.001 0.000 0.245 144 I C 2.156 178.331 176.117 0.096 0.000 1.102 144 I CA 0.507 61.849 61.300 0.070 0.000 1.385 144 I CB -0.016 38.018 38.000 0.056 0.000 1.064 144 I HN 0.017 nan 8.210 nan 0.000 0.414 145 L N 1.003 122.281 121.223 0.091 0.000 2.109 145 L HA -0.039 4.301 4.340 0.001 0.000 0.207 145 L C 2.502 179.458 176.870 0.144 0.000 1.086 145 L CA 1.904 56.820 54.840 0.127 0.000 0.760 145 L CB -0.735 41.379 42.059 0.091 0.000 0.910 145 L HN 0.162 nan 8.230 nan 0.000 0.437 146 A N -0.726 122.144 122.820 0.084 0.000 1.933 146 A HA -0.226 4.094 4.320 0.001 0.000 0.218 146 A C 2.236 179.844 177.584 0.041 0.000 1.175 146 A CA 1.656 53.723 52.037 0.050 0.000 0.628 146 A CB -0.603 18.413 19.000 0.027 0.000 0.814 146 A HN 0.534 nan 8.150 nan 0.000 0.444 147 E N -1.129 119.110 120.200 0.064 0.000 2.152 147 E HA -0.185 4.166 4.350 0.001 0.000 0.192 147 E C 1.692 178.334 176.600 0.071 0.000 0.983 147 E CA 1.442 57.873 56.400 0.052 0.000 0.818 147 E CB -0.563 29.174 29.700 0.062 0.000 0.758 147 E HN 0.703 nan 8.360 nan 0.000 0.467 148 Y N 0.750 121.062 120.300 0.021 0.000 2.242 148 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 148 Y C 2.136 178.063 175.900 0.045 0.000 1.137 148 Y CA 1.968 60.098 58.100 0.049 0.000 1.181 148 Y CB 0.009 38.511 38.460 0.068 0.000 0.989 148 Y HN 0.142 nan 8.280 nan 0.000 0.527 149 E N 0.131 120.283 120.200 -0.080 0.000 2.204 149 E HA -0.232 4.118 4.350 0.001 0.000 0.195 149 E C 2.359 178.743 176.600 -0.361 0.000 0.990 149 E CA 0.846 57.127 56.400 -0.198 0.000 0.821 149 E CB -0.092 29.589 29.700 -0.031 0.000 0.750 149 E HN 0.439 nan 8.360 nan 0.000 0.477 150 R N -0.506 119.849 120.500 -0.242 0.000 2.075 150 R HA -0.067 4.274 4.340 0.001 0.000 0.226 150 R C 2.076 178.207 176.300 -0.281 0.000 1.114 150 R CA 1.872 57.842 56.100 -0.218 0.000 0.972 150 R CB 0.006 30.241 30.300 -0.108 0.000 0.869 150 R HN 0.257 nan 8.270 nan 0.000 0.437 151 T N -4.054 110.342 114.554 -0.264 0.000 2.971 151 T HA 0.093 4.444 4.350 0.001 0.000 0.252 151 T C 0.120 174.714 174.700 -0.176 0.000 1.022 151 T CA -0.091 61.899 62.100 -0.183 0.000 0.980 151 T CB 0.169 68.997 68.868 -0.066 0.000 1.044 151 T HN 0.352 nan 8.240 nan 0.000 0.501 152 H N 1.343 120.199 119.070 -0.357 0.000 2.861 152 H HA -0.103 4.453 4.556 0.001 0.000 0.289 152 H C -0.542 174.725 175.328 -0.102 0.000 1.176 152 H CA 0.877 56.624 56.048 -0.501 0.000 1.146 152 H CB -2.115 27.470 29.762 -0.294 0.000 1.330 152 H HN 0.676 nan 8.280 nan 0.000 0.379 153 E N 0.205 120.485 120.200 0.132 0.000 2.046 153 E HA 0.547 4.897 4.350 0.001 0.000 0.279 153 E C 0.365 177.175 176.600 0.351 0.000 0.989 153 E CA -0.098 56.424 56.400 0.204 0.000 0.798 153 E CB 1.047 30.814 29.700 0.111 0.000 1.086 153 E HN 0.425 nan 8.360 nan 0.000 0.399 154 A N 5.699 128.718 122.820 0.331 0.000 2.524 154 A HA 0.171 4.491 4.320 0.001 0.000 0.250 154 A C -1.812 175.827 177.584 0.091 0.000 1.078 154 A CA -0.996 51.141 52.037 0.167 0.000 0.761 154 A CB -0.348 18.678 19.000 0.043 0.000 1.012 154 A HN 0.388 nan 8.150 nan 0.000 0.500 155 P HA 0.318 nan 4.420 nan 0.000 0.275 155 P C -2.530 174.777 177.300 0.011 0.000 1.227 155 P CA -0.999 62.124 63.100 0.039 0.000 0.781 155 P CB 0.011 31.732 31.700 0.034 0.000 0.906 156 P HA 0.068 nan 4.420 nan 0.000 0.275 156 P C 0.005 177.307 177.300 0.002 0.000 1.227 156 P CA -0.253 62.853 63.100 0.009 0.000 0.781 156 P CB 0.456 32.164 31.700 0.014 0.000 0.906 157 V N 1.129 121.042 119.914 -0.003 0.000 3.096 157 V HA 0.276 4.396 4.120 0.001 0.000 0.306 157 V C -1.661 174.434 176.094 0.002 0.000 1.088 157 V CA -1.214 61.084 62.300 -0.003 0.000 1.129 157 V CB -1.456 30.363 31.823 -0.006 0.000 1.014 157 V HN 0.487 nan 8.190 nan 0.000 0.486 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.103 63.100 0.004 0.000 0.800 158 P CB 0.000 31.703 31.700 0.005 0.000 0.726