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 3iwr_1_A DATA FIRST_RESID 87 DATA SEQUENCE DGVGSIVPRD LFERLLLHRN DGAcPARGFY TYEAFLAAAA AFPAFGGTGN DATA SEQUENCE TETRKREVAA FLGQTSHETT GGWPTAPDGP FSWGYcFKQE QNPPSDYcQP DATA SEQUENCE SPEWPcAPGR KYYGRGPIQL SFNFNYGPAG RAIGVDLLSN PDLVATDATV DATA SEQUENCE SFKTALWFWM TPQGNKPSSH DVITGRWAPS PADAAAGRAP GYGVITNIVN DATA SEQUENCE GGLEcGHGPD DRVANRIGFY QRYCGAFGIG TGGNLDcYNQ RPFN 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 87 D HA 0.000 nan 4.640 nan 0.000 0.175 87 D C 0.000 176.286 176.300 -0.023 0.000 2.045 87 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 87 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 88 G N -0.476 108.308 108.800 -0.027 0.000 2.687 88 G HA2 0.388 4.348 3.960 -0.000 0.000 0.291 88 G HA3 0.388 4.348 3.960 -0.000 0.000 0.291 88 G C -0.140 174.735 174.900 -0.042 0.000 1.420 88 G CA -0.081 44.993 45.100 -0.043 0.000 0.796 88 G HN 0.080 nan 8.290 nan 0.000 0.485 89 V N 0.804 120.677 119.914 -0.068 0.000 2.970 89 V HA 0.086 4.206 4.120 -0.000 0.000 0.260 89 V C 2.554 178.660 176.094 0.019 0.000 1.100 89 V CA 2.770 65.038 62.300 -0.054 0.000 1.122 89 V CB -0.391 31.373 31.823 -0.100 0.000 0.721 89 V HN 0.948 nan 8.190 nan 0.000 0.483 90 G N -0.108 108.689 108.800 -0.004 0.000 2.462 90 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 90 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 90 G C 1.781 176.752 174.900 0.118 0.000 1.121 90 G CA 1.248 46.406 45.100 0.096 0.000 0.758 90 G HN 0.715 nan 8.290 nan 0.000 0.559 91 S N 0.679 116.415 115.700 0.061 0.000 2.453 91 S HA -0.035 4.434 4.470 -0.000 0.000 0.231 91 S C 2.208 176.851 174.600 0.072 0.000 1.005 91 S CA 1.143 59.377 58.200 0.055 0.000 0.949 91 S CB -0.307 62.908 63.200 0.025 0.000 0.774 91 S HN 0.723 nan 8.310 nan 0.000 0.510 92 I N -1.698 118.923 120.570 0.085 0.000 4.035 92 I HA 0.510 4.680 4.170 -0.000 0.000 0.321 92 I C 0.398 176.664 176.117 0.248 0.000 1.289 92 I CA -0.341 61.024 61.300 0.109 0.000 1.236 92 I CB 0.899 38.908 38.000 0.015 0.000 1.076 92 I HN 0.177 nan 8.210 nan 0.000 0.418 93 V N 4.113 124.198 119.914 0.285 0.000 2.380 93 V HA 0.576 4.696 4.120 -0.000 0.000 0.268 93 V C -2.665 173.619 176.094 0.317 0.000 1.008 93 V CA -1.887 60.635 62.300 0.369 0.000 0.823 93 V CB 0.868 33.000 31.823 0.516 0.000 1.053 93 V HN 0.032 nan 8.190 nan 0.000 0.446 94 P HA 0.272 nan 4.420 nan 0.000 0.272 94 P C 0.741 177.908 177.300 -0.223 0.000 1.240 94 P CA -0.260 62.862 63.100 0.037 0.000 0.791 94 P CB 0.645 32.346 31.700 0.002 0.000 0.978 95 R N 1.581 121.718 120.500 -0.606 0.000 2.133 95 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 95 R C 1.583 177.668 176.300 -0.358 0.000 1.151 95 R CA 2.328 57.885 56.100 -0.905 0.000 0.971 95 R CB -0.534 29.345 30.300 -0.701 0.000 0.866 95 R HN 0.642 nan 8.270 nan 0.000 0.447 96 D N -0.179 120.095 120.400 -0.211 0.000 2.194 96 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 96 D C 2.067 178.295 176.300 -0.120 0.000 0.964 96 D CA 0.606 54.524 54.000 -0.136 0.000 0.846 96 D CB -0.360 40.379 40.800 -0.102 0.000 0.962 96 D HN 0.326 nan 8.370 nan 0.000 0.490 97 L N -0.268 120.887 121.223 -0.114 0.000 1.994 97 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 97 L C 2.613 179.392 176.870 -0.151 0.000 1.071 97 L CA 1.300 56.053 54.840 -0.145 0.000 0.745 97 L CB -0.451 41.522 42.059 -0.143 0.000 0.892 97 L HN -0.034 nan 8.230 nan 0.000 0.431 98 F N 1.034 120.842 119.950 -0.237 0.000 2.126 98 F HA -0.257 4.269 4.527 -0.001 0.000 0.299 98 F C 2.508 178.166 175.800 -0.236 0.000 1.096 98 F CA 1.667 59.525 58.000 -0.237 0.000 1.255 98 F CB -0.091 38.832 39.000 -0.129 0.000 0.997 98 F HN 0.108 nan 8.300 nan 0.000 0.479 99 E N 0.023 120.214 120.200 -0.014 0.000 2.204 99 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 99 E C 2.258 178.737 176.600 -0.202 0.000 0.989 99 E CA 0.735 57.081 56.400 -0.089 0.000 0.824 99 E CB -0.369 29.308 29.700 -0.039 0.000 0.756 99 E HN 0.481 nan 8.360 nan 0.000 0.477 100 R N 0.188 120.568 120.500 -0.199 0.000 2.189 100 R HA 0.126 4.466 4.340 -0.000 0.000 0.203 100 R C 2.451 178.633 176.300 -0.196 0.000 1.012 100 R CA 0.024 56.008 56.100 -0.193 0.000 1.015 100 R CB 0.119 30.326 30.300 -0.154 0.000 0.938 100 R HN 0.096 nan 8.270 nan 0.000 0.472 101 L N 0.597 121.661 121.223 -0.265 0.000 2.017 101 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 101 L C 0.980 177.737 176.870 -0.189 0.000 1.073 101 L CA 1.167 55.857 54.840 -0.250 0.000 0.745 101 L CB -0.049 41.673 42.059 -0.562 0.000 0.894 101 L HN 0.169 nan 8.230 nan 0.000 0.432 102 L N 0.323 121.297 121.223 -0.414 0.000 2.956 102 L HA 0.069 4.408 4.340 -0.000 0.000 0.232 102 L C 1.143 177.838 176.870 -0.291 0.000 1.291 102 L CA -0.544 54.085 54.840 -0.351 0.000 1.122 102 L CB 0.712 42.386 42.059 -0.641 0.000 1.461 102 L HN 0.144 nan 8.230 nan 0.000 0.470 103 L N 0.650 121.694 121.223 -0.297 0.000 1.990 103 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 103 L C 2.297 178.816 176.870 -0.584 0.000 1.072 103 L CA 2.111 56.670 54.840 -0.468 0.000 0.755 103 L CB -0.474 41.218 42.059 -0.611 0.000 0.889 103 L HN 0.498 nan 8.230 nan 0.000 0.432 104 H N -0.794 117.993 119.070 -0.472 0.000 2.622 104 H HA 0.138 4.694 4.556 0.000 0.000 0.269 104 H C 1.989 177.044 175.328 -0.454 0.000 0.977 104 H CA 0.563 56.178 56.048 -0.723 0.000 1.179 104 H CB 0.058 28.731 29.762 -1.815 0.000 1.458 104 H HN 0.438 nan 8.280 nan 0.000 0.531 105 R N 1.010 121.437 120.500 -0.122 0.000 2.204 105 R HA -0.158 4.182 4.340 -0.000 0.000 0.253 105 R C 0.443 176.791 176.300 0.081 0.000 1.172 105 R CA 1.686 57.822 56.100 0.061 0.000 0.994 105 R CB -0.227 30.161 30.300 0.146 0.000 0.874 105 R HN 0.051 nan 8.270 nan 0.000 0.462 106 N N 0.727 119.443 118.700 0.027 0.000 2.230 106 N HA 0.054 4.794 4.740 -0.000 0.000 0.202 106 N C -0.743 174.798 175.510 0.050 0.000 1.119 106 N CA -0.010 53.073 53.050 0.055 0.000 0.851 106 N CB 0.129 38.647 38.487 0.052 0.000 0.990 106 N HN 0.276 nan 8.380 nan 0.000 0.497 107 D N -0.936 119.493 120.400 0.048 0.000 2.346 107 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 107 D C 1.610 177.982 176.300 0.120 0.000 1.259 107 D CA 0.418 54.484 54.000 0.111 0.000 0.898 107 D CB 0.688 41.609 40.800 0.201 0.000 1.178 107 D HN 0.154 nan 8.370 nan 0.000 0.457 108 G N 0.103 108.976 108.800 0.122 0.000 2.484 108 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.218 108 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.218 108 G C 1.198 176.145 174.900 0.078 0.000 1.130 108 G CA 0.707 45.858 45.100 0.085 0.000 0.784 108 G HN 0.475 nan 8.290 nan 0.000 0.543 109 A N -0.748 122.147 122.820 0.125 0.000 2.208 109 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 109 A C 0.927 178.533 177.584 0.037 0.000 1.161 109 A CA 0.138 52.228 52.037 0.087 0.000 0.782 109 A CB -0.287 18.780 19.000 0.113 0.000 0.816 109 A HN 0.292 nan 8.150 nan 0.000 0.477 110 c N 1.684 120.310 118.600 0.043 0.000 2.281 110 c HA 0.344 4.913 4.570 -0.000 0.000 0.336 110 c C -0.778 173.234 174.090 -0.130 0.000 1.217 110 c CA -0.957 55.313 56.329 -0.098 0.000 1.730 110 c CB 0.599 43.114 42.510 0.008 0.000 2.338 110 c HN 0.461 nan 8.230 nan 0.000 0.521 111 P HA -0.097 nan 4.420 nan 0.000 0.221 111 P C 0.946 178.193 177.300 -0.088 0.000 1.145 111 P CA 1.294 64.328 63.100 -0.109 0.000 0.795 111 P CB 0.206 31.875 31.700 -0.052 0.000 0.775 112 A N 0.112 122.877 122.820 -0.091 0.000 2.308 112 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 112 A C 1.146 178.744 177.584 0.024 0.000 1.216 112 A CA -0.476 51.518 52.037 -0.070 0.000 0.864 112 A CB -0.815 18.173 19.000 -0.020 0.000 0.902 112 A HN 0.206 nan 8.150 nan 0.000 0.499 113 R N -0.477 120.050 120.500 0.045 0.000 2.583 113 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 113 R C 0.919 177.280 176.300 0.102 0.000 0.998 113 R CA 0.812 56.965 56.100 0.089 0.000 1.081 113 R CB -0.244 30.094 30.300 0.063 0.000 0.940 113 R HN 0.884 nan 8.270 nan 0.000 0.413 114 G N 2.347 111.225 108.800 0.129 0.000 2.205 114 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 114 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 114 G C 0.266 175.261 174.900 0.158 0.000 0.980 114 G CA 0.401 45.577 45.100 0.128 0.000 0.632 114 G HN 0.705 nan 8.290 nan 0.000 0.533 115 F N 0.839 120.765 119.950 -0.041 0.000 2.149 115 F HA 0.391 4.918 4.527 -0.000 0.000 0.294 115 F C 1.116 176.881 175.800 -0.059 0.000 1.095 115 F CA 0.360 58.273 58.000 -0.146 0.000 1.276 115 F CB 0.078 38.843 39.000 -0.392 0.000 1.023 115 F HN 0.135 nan 8.300 nan 0.000 0.480 116 Y N 1.823 122.241 120.300 0.196 0.000 2.595 116 Y HA 0.289 4.839 4.550 -0.000 0.000 0.347 116 Y C 0.556 176.646 175.900 0.316 0.000 1.025 116 Y CA -1.090 57.150 58.100 0.233 0.000 1.295 116 Y CB -0.453 38.221 38.460 0.358 0.000 1.147 116 Y HN -0.075 nan 8.280 nan 0.000 0.515 117 T N -1.511 113.257 114.554 0.355 0.000 2.907 117 T HA 0.121 4.471 4.350 -0.000 0.000 0.284 117 T C 0.839 175.598 174.700 0.098 0.000 1.004 117 T CA -0.659 61.577 62.100 0.227 0.000 1.063 117 T CB 1.028 69.955 68.868 0.099 0.000 0.992 117 T HN 0.557 nan 8.240 nan 0.000 0.483 118 Y N 2.033 122.177 120.300 -0.259 0.000 2.114 118 Y HA -0.198 4.353 4.550 0.000 0.000 0.282 118 Y C 2.180 177.882 175.900 -0.330 0.000 1.165 118 Y CA 2.164 59.851 58.100 -0.687 0.000 1.148 118 Y CB -0.512 37.623 38.460 -0.541 0.000 0.972 118 Y HN 0.831 nan 8.280 nan 0.000 0.504 119 E N 0.004 120.084 120.200 -0.199 0.000 2.118 119 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 119 E C 2.360 178.832 176.600 -0.213 0.000 0.992 119 E CA 1.393 57.658 56.400 -0.224 0.000 0.804 119 E CB -0.544 29.106 29.700 -0.084 0.000 0.741 119 E HN 0.562 nan 8.360 nan 0.000 0.458 120 A N 0.377 123.134 122.820 -0.105 0.000 1.898 120 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 120 A C 2.046 179.550 177.584 -0.133 0.000 1.181 120 A CA 1.148 53.180 52.037 -0.008 0.000 0.620 120 A CB -0.786 18.311 19.000 0.162 0.000 0.819 120 A HN 0.333 nan 8.150 nan 0.000 0.442 121 F N 1.043 120.632 119.950 -0.601 0.000 2.065 121 F HA -0.218 4.308 4.527 -0.000 0.000 0.298 121 F C 1.941 177.369 175.800 -0.619 0.000 1.112 121 F CA 1.954 59.319 58.000 -1.059 0.000 1.212 121 F CB -0.533 37.806 39.000 -1.102 0.000 0.975 121 F HN 0.154 nan 8.300 nan 0.000 0.476 122 L N -0.174 120.603 121.223 -0.742 0.000 2.046 122 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 122 L C 2.812 179.438 176.870 -0.408 0.000 1.077 122 L CA 1.225 55.675 54.840 -0.651 0.000 0.747 122 L CB -1.454 40.258 42.059 -0.578 0.000 0.896 122 L HN 0.260 nan 8.230 nan 0.000 0.432 123 A N 0.226 122.871 122.820 -0.292 0.000 1.902 123 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 123 A C 2.561 180.067 177.584 -0.130 0.000 1.181 123 A CA 1.822 53.758 52.037 -0.169 0.000 0.623 123 A CB -0.675 18.260 19.000 -0.107 0.000 0.818 123 A HN 0.409 nan 8.150 nan 0.000 0.443 124 A N -0.063 122.673 122.820 -0.140 0.000 1.858 124 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 124 A C 2.549 180.093 177.584 -0.066 0.000 1.190 124 A CA 2.262 54.276 52.037 -0.038 0.000 0.617 124 A CB -1.181 17.829 19.000 0.016 0.000 0.827 124 A HN 1.134 nan 8.150 nan 0.000 0.443 125 A N -0.160 122.466 122.820 -0.322 0.000 1.940 125 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 125 A C 2.471 180.010 177.584 -0.076 0.000 1.176 125 A CA 2.204 54.090 52.037 -0.252 0.000 0.631 125 A CB -1.030 17.699 19.000 -0.451 0.000 0.814 125 A HN 1.173 nan 8.150 nan 0.000 0.446 126 A N -0.376 122.366 122.820 -0.130 0.000 2.024 126 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 126 A C 2.287 179.822 177.584 -0.082 0.000 1.164 126 A CA 1.840 53.820 52.037 -0.095 0.000 0.643 126 A CB -0.730 18.202 19.000 -0.113 0.000 0.806 126 A HN 1.113 nan 8.150 nan 0.000 0.451 127 A N -2.089 120.682 122.820 -0.082 0.000 2.206 127 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 127 A C 0.333 177.622 177.584 -0.491 0.000 1.158 127 A CA 0.317 52.207 52.037 -0.246 0.000 0.761 127 A CB -0.315 18.528 19.000 -0.262 0.000 0.801 127 A HN 0.399 nan 8.150 nan 0.000 0.473 128 F N -0.403 119.509 119.950 -0.063 0.000 2.584 128 F HA 0.295 4.822 4.527 -0.000 0.000 0.328 128 F C -1.715 174.075 175.800 -0.016 0.000 1.407 128 F CA -1.854 56.121 58.000 -0.042 0.000 1.145 128 F CB 1.407 40.365 39.000 -0.069 0.000 1.440 128 F HN 0.031 nan 8.300 nan 0.000 0.580 129 P HA -0.216 nan 4.420 nan 0.000 0.221 129 P C 1.515 178.859 177.300 0.072 0.000 1.145 129 P CA 1.361 64.490 63.100 0.048 0.000 0.795 129 P CB 0.325 32.025 31.700 0.001 0.000 0.775 130 A N -0.097 122.773 122.820 0.084 0.000 1.972 130 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 130 A C 1.075 178.717 177.584 0.097 0.000 1.169 130 A CA 0.276 52.357 52.037 0.073 0.000 0.635 130 A CB -1.587 17.424 19.000 0.018 0.000 0.810 130 A HN 0.206 nan 8.150 nan 0.000 0.446 131 F N 1.178 121.091 119.950 -0.061 0.000 2.571 131 F HA 0.376 4.903 4.527 -0.000 0.000 0.384 131 F C 1.413 177.206 175.800 -0.012 0.000 1.058 131 F CA 0.639 58.616 58.000 -0.039 0.000 1.200 131 F CB 0.029 38.945 39.000 -0.140 0.000 1.077 131 F HN 0.432 nan 8.300 nan 0.000 0.558 132 G N 3.928 112.358 108.800 -0.618 0.000 2.166 132 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 132 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 132 G C 0.688 175.487 174.900 -0.168 0.000 0.986 132 G CA 0.356 45.180 45.100 -0.459 0.000 0.683 132 G HN 1.639 nan 8.290 nan 0.000 0.527 133 G N -1.206 107.560 108.800 -0.055 0.000 4.424 133 G HA2 0.495 4.455 3.960 -0.000 0.000 0.287 133 G HA3 0.495 4.455 3.960 -0.000 0.000 0.287 133 G C -0.065 174.856 174.900 0.036 0.000 1.023 133 G CA 0.795 45.891 45.100 -0.008 0.000 0.790 133 G HN 0.726 nan 8.290 nan 0.000 0.468 134 T N 0.681 115.266 114.554 0.052 0.000 3.077 134 T HA 0.670 5.020 4.350 -0.000 0.000 0.359 134 T C 0.200 174.910 174.700 0.017 0.000 1.108 134 T CA 0.265 62.408 62.100 0.072 0.000 1.170 134 T CB 1.224 70.203 68.868 0.185 0.000 1.045 134 T HN 1.215 nan 8.240 nan 0.000 0.505 135 G N 2.961 111.763 108.800 0.004 0.000 2.354 135 G HA2 0.004 3.964 3.960 -0.000 0.000 0.582 135 G HA3 0.004 3.964 3.960 -0.000 0.000 0.582 135 G C -0.721 174.171 174.900 -0.013 0.000 1.316 135 G CA -0.856 44.239 45.100 -0.008 0.000 0.995 135 G HN 0.787 nan 8.290 nan 0.000 0.573 136 N N -1.270 117.421 118.700 -0.014 0.000 2.255 136 N HA 0.183 4.923 4.740 -0.000 0.000 0.253 136 N C 1.297 176.789 175.510 -0.030 0.000 1.313 136 N CA 0.422 53.462 53.050 -0.017 0.000 0.912 136 N CB 0.392 38.872 38.487 -0.012 0.000 1.145 136 N HN 0.462 nan 8.380 nan 0.000 0.511 137 T N -0.230 114.306 114.554 -0.029 0.000 2.720 137 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 137 T C 1.656 176.315 174.700 -0.068 0.000 1.037 137 T CA 1.701 63.775 62.100 -0.044 0.000 1.144 137 T CB -0.413 68.440 68.868 -0.025 0.000 0.864 137 T HN 0.688 nan 8.240 nan 0.000 0.444 138 E N 0.661 120.833 120.200 -0.048 0.000 2.023 138 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 138 E C 2.186 178.744 176.600 -0.069 0.000 1.003 138 E CA 1.758 58.126 56.400 -0.054 0.000 0.809 138 E CB -0.307 29.380 29.700 -0.022 0.000 0.755 138 E HN 0.341 nan 8.360 nan 0.000 0.449 139 T N 0.659 115.188 114.554 -0.041 0.000 2.699 139 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 139 T C 1.865 176.529 174.700 -0.059 0.000 1.036 139 T CA 1.737 63.821 62.100 -0.027 0.000 1.147 139 T CB -0.297 68.563 68.868 -0.014 0.000 0.862 139 T HN 0.220 nan 8.240 nan 0.000 0.446 140 R N 0.745 121.187 120.500 -0.097 0.000 2.081 140 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 140 R C 2.599 178.744 176.300 -0.258 0.000 1.131 140 R CA 1.292 57.300 56.100 -0.153 0.000 0.960 140 R CB -0.142 30.077 30.300 -0.136 0.000 0.856 140 R HN 0.365 nan 8.270 nan 0.000 0.436 141 K N -0.011 120.191 120.400 -0.330 0.000 2.097 141 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 141 K C 2.168 178.430 176.600 -0.564 0.000 1.050 141 K CA 1.037 56.895 56.287 -0.715 0.000 0.938 141 K CB -0.062 31.962 32.500 -0.793 0.000 0.718 141 K HN 0.065 nan 8.250 nan 0.000 0.442 142 R N 1.473 121.848 120.500 -0.210 0.000 2.066 142 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 142 R C 2.186 178.582 176.300 0.160 0.000 1.131 142 R CA 1.803 57.923 56.100 0.033 0.000 0.955 142 R CB -0.034 30.330 30.300 0.106 0.000 0.851 142 R HN 0.202 nan 8.270 nan 0.000 0.432 143 E N -0.282 119.969 120.200 0.087 0.000 2.097 143 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 143 E C 1.741 178.428 176.600 0.144 0.000 1.000 143 E CA 1.767 58.285 56.400 0.196 0.000 0.804 143 E CB 0.044 29.797 29.700 0.088 0.000 0.740 143 E HN 0.223 nan 8.360 nan 0.000 0.454 144 V N 1.017 120.900 119.914 -0.052 0.000 2.358 144 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 144 V C 2.436 178.733 176.094 0.338 0.000 1.047 144 V CA 1.616 63.992 62.300 0.128 0.000 1.035 144 V CB -0.775 31.088 31.823 0.067 0.000 0.658 144 V HN 0.493 nan 8.190 nan 0.000 0.452 145 A N 0.309 123.335 122.820 0.344 0.000 1.873 145 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 145 A C 2.452 180.410 177.584 0.622 0.000 1.193 145 A CA 2.566 54.932 52.037 0.548 0.000 0.629 145 A CB -1.003 18.314 19.000 0.528 0.000 0.826 145 A HN 0.580 nan 8.150 nan 0.000 0.447 146 A N -1.254 121.924 122.820 0.597 0.000 1.877 146 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 146 A C 2.103 179.921 177.584 0.390 0.000 1.186 146 A CA 1.741 54.107 52.037 0.549 0.000 0.620 146 A CB -0.820 18.549 19.000 0.614 0.000 0.822 146 A HN 0.811 nan 8.150 nan 0.000 0.443 147 F N 0.628 120.443 119.950 -0.225 0.000 2.069 147 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 147 F C 1.898 177.586 175.800 -0.186 0.000 1.113 147 F CA 1.990 59.450 58.000 -0.901 0.000 1.214 147 F CB -0.348 38.154 39.000 -0.830 0.000 0.978 147 F HN 0.136 nan 8.300 nan 0.000 0.474 148 L N -0.078 121.165 121.223 0.034 0.000 2.141 148 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 148 L C 2.726 179.709 176.870 0.187 0.000 1.094 148 L CA 1.119 55.950 54.840 -0.015 0.000 0.763 148 L CB -1.419 40.550 42.059 -0.150 0.000 0.908 148 L HN 0.410 nan 8.230 nan 0.000 0.437 149 G N -1.108 107.941 108.800 0.414 0.000 2.394 149 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 149 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 149 G C 1.487 176.555 174.900 0.281 0.000 1.176 149 G CA 0.095 45.494 45.100 0.500 0.000 0.786 149 G HN 0.233 nan 8.290 nan 0.000 0.533 150 Q N 0.552 120.497 119.800 0.242 0.000 2.020 150 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 150 Q C 2.952 178.929 176.000 -0.039 0.000 0.982 150 Q CA 2.087 57.966 55.803 0.127 0.000 0.838 150 Q CB -1.191 27.661 28.738 0.189 0.000 0.899 150 Q HN 0.653 nan 8.270 nan 0.000 0.423 151 T N -1.466 112.941 114.554 -0.245 0.000 2.915 151 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 151 T C 2.157 176.577 174.700 -0.467 0.000 1.071 151 T CA 1.339 63.199 62.100 -0.400 0.000 1.132 151 T CB -0.179 68.324 68.868 -0.609 0.000 0.878 151 T HN 0.019 nan 8.240 nan 0.000 0.479 152 S N 0.959 116.459 115.700 -0.332 0.000 2.368 152 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 152 S C 1.842 176.113 174.600 -0.548 0.000 1.030 152 S CA 1.424 59.310 58.200 -0.524 0.000 0.999 152 S CB -0.532 62.117 63.200 -0.919 0.000 0.844 152 S HN 0.843 nan 8.310 nan 0.000 0.459 153 H N 1.630 120.465 119.070 -0.390 0.000 2.389 153 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 153 H C 1.815 177.143 175.328 -0.001 0.000 1.081 153 H CA 1.551 57.605 56.048 0.009 0.000 1.345 153 H CB -0.010 29.847 29.762 0.158 0.000 1.393 153 H HN 0.186 nan 8.280 nan 0.000 0.520 154 E N -0.382 119.739 120.200 -0.132 0.000 2.418 154 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 154 E C 1.166 177.652 176.600 -0.190 0.000 1.026 154 E CA 1.318 57.610 56.400 -0.179 0.000 0.862 154 E CB 0.034 29.643 29.700 -0.152 0.000 0.799 154 E HN 0.734 nan 8.360 nan 0.000 0.518 155 T N -2.973 111.473 114.554 -0.179 0.000 3.231 155 T HA 0.112 4.462 4.350 -0.000 0.000 0.292 155 T C 0.565 175.394 174.700 0.215 0.000 1.001 155 T CA -0.369 61.716 62.100 -0.026 0.000 0.920 155 T CB 0.253 68.971 68.868 -0.251 0.000 1.140 155 T HN -0.160 nan 8.240 nan 0.000 0.525 156 T N 0.839 115.503 114.554 0.182 0.000 2.919 156 T HA 0.495 4.845 4.350 -0.000 0.000 0.302 156 T C 1.246 176.281 174.700 0.558 0.000 1.031 156 T CA 0.346 62.682 62.100 0.393 0.000 1.127 156 T CB 0.549 69.706 68.868 0.482 0.000 0.952 156 T HN 0.436 nan 8.240 nan 0.000 0.540 157 G N 2.809 111.975 108.800 0.609 0.000 3.453 157 G HA2 0.452 4.412 3.960 -0.000 0.000 0.263 157 G HA3 0.452 4.412 3.960 -0.000 0.000 0.263 157 G C 0.663 175.818 174.900 0.425 0.000 1.060 157 G CA 0.031 45.487 45.100 0.593 0.000 0.793 157 G HN 0.967 nan 8.290 nan 0.000 0.532 158 G N -0.032 108.982 108.800 0.358 0.000 2.651 158 G HA2 0.461 4.421 3.960 -0.000 0.000 0.260 158 G HA3 0.461 4.421 3.960 -0.000 0.000 0.260 158 G C -0.445 174.539 174.900 0.140 0.000 1.216 158 G CA -0.347 44.754 45.100 0.001 0.000 0.913 158 G HN 0.681 nan 8.290 nan 0.000 0.535 159 W N -1.689 119.406 121.300 -0.343 0.000 3.161 159 W HA 0.524 5.185 4.660 0.000 0.000 0.314 159 W C -2.650 173.710 176.519 -0.266 0.000 1.245 159 W CA -1.734 55.459 57.345 -0.254 0.000 1.191 159 W CB 0.538 29.847 29.460 -0.253 0.000 1.392 159 W HN 0.361 nan 8.180 nan 0.000 0.568 160 P HA -0.152 nan 4.420 nan 0.000 0.216 160 P C 1.325 178.447 177.300 -0.297 0.000 1.150 160 P CA 3.146 66.126 63.100 -0.200 0.000 0.837 160 P CB -0.059 31.607 31.700 -0.057 0.000 0.786 161 T N -3.804 110.606 114.554 -0.240 0.000 3.278 161 T HA 0.520 4.870 4.350 -0.000 0.000 0.251 161 T C 0.671 175.026 174.700 -0.574 0.000 1.039 161 T CA -0.510 61.447 62.100 -0.238 0.000 0.935 161 T CB -0.883 68.008 68.868 0.039 0.000 1.034 161 T HN 0.038 nan 8.240 nan 0.000 0.575 162 A N 2.822 124.845 122.820 -1.328 0.000 2.498 162 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 162 A C -2.234 174.979 177.584 -0.619 0.000 1.068 162 A CA -1.315 49.680 52.037 -1.737 0.000 0.766 162 A CB -0.236 17.414 19.000 -2.249 0.000 1.003 162 A HN 0.324 nan 8.150 nan 0.000 0.497 163 P HA 0.112 nan 4.420 nan 0.000 0.264 163 P C -0.502 176.866 177.300 0.113 0.000 1.193 163 P CA 0.369 63.450 63.100 -0.032 0.000 0.763 163 P CB 0.236 31.959 31.700 0.038 0.000 0.810 164 D N 1.139 121.595 120.400 0.095 0.000 2.945 164 D HA -0.165 4.475 4.640 -0.000 0.000 0.225 164 D C 0.748 177.076 176.300 0.047 0.000 1.158 164 D CA 1.773 55.839 54.000 0.110 0.000 0.805 164 D CB -1.710 39.222 40.800 0.220 0.000 1.098 164 D HN 0.870 nan 8.370 nan 0.000 0.426 165 G N 0.212 108.963 108.800 -0.082 0.000 2.787 165 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.685 165 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.685 165 G C -1.615 173.105 174.900 -0.299 0.000 1.437 165 G CA -0.245 44.714 45.100 -0.235 0.000 0.872 165 G HN 0.057 nan 8.290 nan 0.000 0.566 166 P HA 0.060 nan 4.420 nan 0.000 0.230 166 P C 1.034 178.028 177.300 -0.510 0.000 1.158 166 P CA 1.030 63.758 63.100 -0.619 0.000 0.769 166 P CB -0.035 31.191 31.700 -0.791 0.000 0.807 167 F N 0.301 120.069 119.950 -0.304 0.000 2.645 167 F HA 0.159 4.686 4.527 -0.000 0.000 0.300 167 F C 1.734 177.498 175.800 -0.060 0.000 1.115 167 F CA -0.024 57.559 58.000 -0.695 0.000 1.355 167 F CB -0.959 37.588 39.000 -0.755 0.000 1.026 167 F HN -0.025 nan 8.300 nan 0.000 0.536 168 S N -3.041 112.817 115.700 0.265 0.000 2.539 168 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 168 S C 0.589 175.278 174.600 0.149 0.000 0.987 168 S CA -0.438 57.902 58.200 0.233 0.000 0.929 168 S CB -0.556 62.728 63.200 0.140 0.000 0.832 168 S HN 0.385 nan 8.310 nan 0.000 0.492 169 W N 2.934 124.440 121.300 0.343 0.000 3.067 169 W HA 0.575 5.235 4.660 0.000 0.000 0.417 169 W C 1.210 177.981 176.519 0.419 0.000 1.029 169 W CA -0.984 56.557 57.345 0.328 0.000 1.992 169 W CB -0.277 29.297 29.460 0.191 0.000 1.122 169 W HN 0.354 nan 8.180 nan 0.000 0.681 170 G N -0.850 108.318 108.800 0.613 0.000 2.630 170 G HA2 0.012 3.971 3.960 -0.000 0.000 0.236 170 G HA3 0.012 3.971 3.960 -0.000 0.000 0.236 170 G C -0.355 174.740 174.900 0.325 0.000 1.248 170 G CA 0.191 45.484 45.100 0.321 0.000 0.844 170 G HN 0.409 nan 8.290 nan 0.000 0.588 171 Y N -1.619 118.670 120.300 -0.019 0.000 4.272 171 Y HA -0.239 4.311 4.550 0.000 0.000 0.232 171 Y C 2.101 178.109 175.900 0.180 0.000 1.149 171 Y CA 0.344 58.399 58.100 -0.075 0.000 1.961 171 Y CB -1.790 36.485 38.460 -0.309 0.000 1.611 171 Y HN 0.623 nan 8.280 nan 0.000 0.682 172 c N -0.394 118.359 118.600 0.256 0.000 2.464 172 c HA 0.196 4.766 4.570 -0.000 0.000 0.278 172 c C 0.990 174.972 174.090 -0.180 0.000 1.375 172 c CA 0.413 56.782 56.329 0.067 0.000 1.761 172 c CB -0.850 41.692 42.510 0.052 0.000 1.944 172 c HN 0.262 nan 8.230 nan 0.000 0.509 173 F N 0.467 120.530 119.950 0.189 0.000 2.561 173 F HA 0.411 4.938 4.527 -0.000 0.000 0.321 173 F C 0.826 176.702 175.800 0.126 0.000 1.065 173 F CA -0.690 57.374 58.000 0.108 0.000 0.934 173 F CB 1.253 40.275 39.000 0.036 0.000 1.215 173 F HN 0.032 nan 8.300 nan 0.000 0.471 174 K N -0.026 120.499 120.400 0.208 0.000 2.438 174 K HA 0.294 4.614 4.320 -0.000 0.000 0.206 174 K C -0.678 175.949 176.600 0.045 0.000 1.081 174 K CA -0.203 56.136 56.287 0.087 0.000 1.053 174 K CB 0.719 33.057 32.500 -0.270 0.000 0.908 174 K HN 0.733 nan 8.250 nan 0.000 0.556 175 Q N 0.488 120.339 119.800 0.085 0.000 2.435 175 Q HA 0.275 4.615 4.340 -0.000 0.000 0.282 175 Q C -1.494 174.509 176.000 0.006 0.000 1.020 175 Q CA -0.990 54.862 55.803 0.082 0.000 0.820 175 Q CB 1.384 30.185 28.738 0.106 0.000 1.436 175 Q HN 0.134 nan 8.270 nan 0.000 0.395 176 E N 1.518 121.704 120.200 -0.023 0.000 2.480 176 E HA -0.047 4.303 4.350 -0.000 0.000 0.258 176 E C -0.764 175.713 176.600 -0.205 0.000 0.984 176 E CA 0.276 56.602 56.400 -0.123 0.000 0.930 176 E CB 0.650 30.302 29.700 -0.080 0.000 0.936 176 E HN 0.398 nan 8.360 nan 0.000 0.466 177 Q N 3.669 123.341 119.800 -0.214 0.000 2.304 177 Q HA 0.108 4.448 4.340 -0.000 0.000 0.260 177 Q C -0.428 175.474 176.000 -0.164 0.000 0.965 177 Q CA -0.330 55.357 55.803 -0.193 0.000 0.898 177 Q CB 0.667 29.273 28.738 -0.221 0.000 1.196 177 Q HN 0.554 nan 8.270 nan 0.000 0.402 178 N N 1.095 119.699 118.700 -0.160 0.000 2.727 178 N HA -0.110 4.630 4.740 -0.000 0.000 0.251 178 N C -2.529 172.920 175.510 -0.102 0.000 1.040 178 N CA 0.309 53.285 53.050 -0.123 0.000 0.712 178 N CB -1.188 37.245 38.487 -0.089 0.000 0.912 178 N HN 0.500 nan 8.380 nan 0.000 0.545 179 P HA 0.121 nan 4.420 nan 0.000 0.268 179 P C -1.493 175.795 177.300 -0.020 0.000 1.204 179 P CA -0.783 62.313 63.100 -0.006 0.000 0.768 179 P CB 0.461 32.170 31.700 0.016 0.000 0.842 180 P HA 0.061 nan 4.420 nan 0.000 0.249 180 P C 0.175 177.381 177.300 -0.157 0.000 1.229 180 P CA 0.492 63.542 63.100 -0.083 0.000 0.788 180 P CB 0.655 32.311 31.700 -0.072 0.000 1.072 181 S N -0.837 114.724 115.700 -0.232 0.000 2.643 181 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 181 S C -0.520 173.985 174.600 -0.158 0.000 1.166 181 S CA -0.508 57.494 58.200 -0.329 0.000 0.815 181 S CB 0.930 63.719 63.200 -0.685 0.000 1.139 181 S HN -0.297 nan 8.310 nan 0.000 0.472 182 D N 0.469 120.819 120.400 -0.083 0.000 2.339 182 D HA 0.206 4.846 4.640 -0.000 0.000 0.217 182 D C -0.398 175.998 176.300 0.161 0.000 1.050 182 D CA 0.453 54.495 54.000 0.071 0.000 0.856 182 D CB -0.296 40.522 40.800 0.030 0.000 0.922 182 D HN 0.560 nan 8.370 nan 0.000 0.518 183 Y N -0.563 119.712 120.300 -0.041 0.000 3.305 183 Y HA -0.296 4.254 4.550 -0.000 0.000 0.212 183 Y C 0.499 176.436 175.900 0.061 0.000 1.248 183 Y CA -0.127 57.865 58.100 -0.180 0.000 1.359 183 Y CB -2.166 35.948 38.460 -0.578 0.000 1.407 183 Y HN 0.172 nan 8.280 nan 0.000 0.572 184 c N 1.786 120.537 118.600 0.251 0.000 2.251 184 c HA 0.579 5.149 4.570 -0.000 0.000 0.323 184 c C 0.283 174.529 174.090 0.259 0.000 1.241 184 c CA -0.390 56.101 56.329 0.269 0.000 1.601 184 c CB 0.638 43.318 42.510 0.284 0.000 2.251 184 c HN 0.503 nan 8.230 nan 0.000 0.488 185 Q N 7.048 127.040 119.800 0.321 0.000 2.431 185 Q HA 0.402 4.742 4.340 -0.000 0.000 0.249 185 Q C -2.355 173.801 176.000 0.260 0.000 1.025 185 Q CA -1.657 54.343 55.803 0.328 0.000 0.835 185 Q CB 1.076 30.110 28.738 0.494 0.000 1.207 185 Q HN 0.591 nan 8.270 nan 0.000 0.490 186 P HA -0.037 nan 4.420 nan 0.000 0.263 186 P C -1.209 176.177 177.300 0.144 0.000 1.195 186 P CA 0.306 63.494 63.100 0.146 0.000 0.762 186 P CB 1.015 32.779 31.700 0.107 0.000 0.799 187 S N 3.956 119.748 115.700 0.153 0.000 2.547 187 S HA 0.505 4.975 4.470 -0.000 0.000 0.281 187 S C -1.812 172.825 174.600 0.062 0.000 1.118 187 S CA -1.908 56.368 58.200 0.127 0.000 0.947 187 S CB 1.174 64.511 63.200 0.229 0.000 1.053 187 S HN 0.154 nan 8.310 nan 0.000 0.482 188 P HA -0.140 nan 4.420 nan 0.000 0.215 188 P C 0.884 178.112 177.300 -0.120 0.000 1.153 188 P CA 1.310 64.386 63.100 -0.041 0.000 0.853 188 P CB 0.091 31.761 31.700 -0.050 0.000 0.788 189 E N -1.171 118.889 120.200 -0.232 0.000 2.153 189 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 189 E C 0.203 176.387 176.600 -0.694 0.000 0.988 189 E CA 0.925 56.977 56.400 -0.580 0.000 0.811 189 E CB -0.243 28.960 29.700 -0.828 0.000 0.746 189 E HN 0.473 nan 8.360 nan 0.000 0.466 190 W N 1.973 123.298 121.300 0.042 0.000 2.481 190 W HA 0.283 4.943 4.660 -0.000 0.000 0.285 190 W C -2.455 174.073 176.519 0.016 0.000 1.017 190 W CA -2.237 55.126 57.345 0.030 0.000 1.499 190 W CB 0.938 30.424 29.460 0.044 0.000 1.381 190 W HN -0.133 nan 8.180 nan 0.000 0.390 191 P HA 0.161 nan 4.420 nan 0.000 0.274 191 P C -0.117 177.267 177.300 0.140 0.000 1.246 191 P CA -0.077 63.107 63.100 0.139 0.000 0.795 191 P CB 1.246 33.006 31.700 0.100 0.000 1.006 192 c N 0.792 119.478 118.600 0.143 0.000 2.350 192 c HA 0.613 5.183 4.570 -0.000 0.000 0.348 192 c C 0.987 175.198 174.090 0.203 0.000 1.260 192 c CA -0.371 56.092 56.329 0.224 0.000 1.966 192 c CB 0.254 42.927 42.510 0.271 0.000 2.380 192 c HN 0.593 nan 8.230 nan 0.000 0.535 193 A N 5.811 128.776 122.820 0.241 0.000 2.409 193 A HA 0.557 4.877 4.320 -0.000 0.000 0.267 193 A C -2.047 175.570 177.584 0.055 0.000 1.127 193 A CA -0.854 51.252 52.037 0.117 0.000 0.795 193 A CB -0.221 18.831 19.000 0.086 0.000 1.061 193 A HN 0.751 nan 8.150 nan 0.000 0.502 194 P HA 0.193 nan 4.420 nan 0.000 0.267 194 P C 0.963 178.251 177.300 -0.019 0.000 1.205 194 P CA 1.466 64.576 63.100 0.017 0.000 0.765 194 P CB 0.876 32.587 31.700 0.018 0.000 0.828 195 G N 2.604 111.384 108.800 -0.034 0.000 2.225 195 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 195 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 195 G C 0.247 175.071 174.900 -0.127 0.000 0.988 195 G CA -0.345 44.718 45.100 -0.061 0.000 0.625 195 G HN 0.570 nan 8.290 nan 0.000 0.527 196 R N 0.965 121.349 120.500 -0.194 0.000 2.308 196 R HA 0.503 4.843 4.340 -0.000 0.000 0.305 196 R C 0.170 176.078 176.300 -0.653 0.000 1.053 196 R CA -0.141 55.708 56.100 -0.418 0.000 0.957 196 R CB 0.816 30.833 30.300 -0.471 0.000 1.022 196 R HN 0.405 nan 8.270 nan 0.000 0.461 197 K N 2.485 122.486 120.400 -0.664 0.000 2.159 197 K HA 0.276 4.595 4.320 -0.000 0.000 0.266 197 K C -0.385 175.584 176.600 -1.051 0.000 0.975 197 K CA -0.303 55.622 56.287 -0.604 0.000 0.865 197 K CB 1.055 33.433 32.500 -0.203 0.000 1.087 197 K HN 0.449 nan 8.250 nan 0.000 0.446 198 Y N 1.797 121.828 120.300 -0.449 0.000 2.774 198 Y HA 0.125 4.675 4.550 -0.000 0.000 0.305 198 Y C -0.286 175.342 175.900 -0.453 0.000 1.067 198 Y CA -1.177 56.515 58.100 -0.681 0.000 1.304 198 Y CB -0.607 37.544 38.460 -0.515 0.000 1.209 198 Y HN 0.505 nan 8.280 nan 0.000 0.543 199 Y N -1.305 118.923 120.300 -0.121 0.000 2.335 199 Y HA 0.548 5.098 4.550 -0.000 0.000 0.348 199 Y C 1.160 176.928 175.900 -0.220 0.000 1.280 199 Y CA -1.826 56.099 58.100 -0.291 0.000 1.504 199 Y CB -0.026 38.402 38.460 -0.053 0.000 1.366 199 Y HN 0.216 nan 8.280 nan 0.000 0.621 200 G N 1.850 110.625 108.800 -0.042 0.000 2.225 200 G HA2 0.314 4.274 3.960 -0.000 0.000 0.245 200 G HA3 0.314 4.274 3.960 -0.000 0.000 0.245 200 G C -0.384 174.601 174.900 0.141 0.000 1.249 200 G CA -0.624 44.466 45.100 -0.016 0.000 0.919 200 G HN 0.694 nan 8.290 nan 0.000 0.486 201 R N 1.478 122.028 120.500 0.083 0.000 2.725 201 R HA 0.697 5.037 4.340 -0.000 0.000 0.277 201 R C 0.368 176.688 176.300 0.033 0.000 0.987 201 R CA 0.007 56.160 56.100 0.089 0.000 0.901 201 R CB 2.121 32.498 30.300 0.128 0.000 1.207 201 R HN 1.289 nan 8.270 nan 0.000 0.463 202 G N 1.985 110.828 108.800 0.071 0.000 2.725 202 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 202 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 202 G C -2.193 172.701 174.900 -0.011 0.000 1.357 202 G CA -0.812 44.351 45.100 0.106 0.000 0.866 202 G HN 0.449 nan 8.290 nan 0.000 0.548 203 P HA 0.115 nan 4.420 nan 0.000 0.221 203 P C 1.566 178.681 177.300 -0.308 0.000 1.150 203 P CA 0.976 63.845 63.100 -0.386 0.000 0.800 203 P CB 0.164 31.637 31.700 -0.378 0.000 0.787 204 I N -1.316 119.140 120.570 -0.190 0.000 3.941 204 I HA 0.146 4.316 4.170 -0.000 0.000 0.335 204 I C 0.084 176.062 176.117 -0.231 0.000 1.402 204 I CA -0.132 61.026 61.300 -0.236 0.000 1.112 204 I CB -0.737 37.106 38.000 -0.262 0.000 1.043 204 I HN -0.193 nan 8.210 nan 0.000 0.395 205 Q N 0.687 120.389 119.800 -0.164 0.000 2.453 205 Q HA -0.212 4.128 4.340 -0.000 0.000 0.330 205 Q C -0.117 175.789 176.000 -0.157 0.000 1.417 205 Q CA 0.384 56.107 55.803 -0.134 0.000 0.902 205 Q CB -1.678 26.981 28.738 -0.131 0.000 1.154 205 Q HN 0.349 nan 8.270 nan 0.000 0.395 206 L N 0.646 121.764 121.223 -0.174 0.000 2.499 206 L HA 0.096 4.436 4.340 -0.000 0.000 0.273 206 L C -0.008 176.743 176.870 -0.199 0.000 1.195 206 L CA 1.109 55.796 54.840 -0.255 0.000 0.882 206 L CB 0.823 42.613 42.059 -0.450 0.000 1.133 206 L HN 0.263 nan 8.230 nan 0.000 0.483 207 S N 4.461 120.093 115.700 -0.113 0.000 2.540 207 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 207 S C -1.361 173.255 174.600 0.028 0.000 1.123 207 S CA -0.489 57.639 58.200 -0.121 0.000 0.907 207 S CB 1.107 64.085 63.200 -0.370 0.000 1.081 207 S HN 0.511 nan 8.310 nan 0.000 0.476 208 F N 1.887 121.780 119.950 -0.096 0.000 2.162 208 F HA -0.202 4.325 4.527 -0.000 0.000 0.491 208 F C 1.330 176.842 175.800 -0.479 0.000 1.294 208 F CA -0.274 57.493 58.000 -0.388 0.000 1.562 208 F CB -0.593 37.719 39.000 -1.147 0.000 3.032 208 F HN 0.778 nan 8.300 nan 0.000 0.651 209 N N 2.405 120.786 118.700 -0.531 0.000 2.184 209 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 209 N C 1.301 176.547 175.510 -0.440 0.000 1.011 209 N CA 2.659 55.179 53.050 -0.883 0.000 0.867 209 N CB -0.727 37.235 38.487 -0.874 0.000 0.993 209 N HN 0.709 nan 8.380 nan 0.000 0.433 210 F N -0.547 119.339 119.950 -0.106 0.000 2.811 210 F HA 0.386 4.913 4.527 -0.000 0.000 0.301 210 F C 1.099 176.710 175.800 -0.316 0.000 1.151 210 F CA -0.579 57.273 58.000 -0.246 0.000 1.412 210 F CB -0.868 38.167 39.000 0.059 0.000 1.113 210 F HN -0.050 nan 8.300 nan 0.000 0.579 211 N N -1.588 116.959 118.700 -0.256 0.000 2.460 211 N HA 0.032 4.771 4.740 -0.000 0.000 0.193 211 N C 1.059 176.331 175.510 -0.398 0.000 1.080 211 N CA 0.065 53.025 53.050 -0.151 0.000 0.869 211 N CB -0.192 38.328 38.487 0.054 0.000 1.201 211 N HN 0.080 nan 8.380 nan 0.000 0.457 212 Y N 1.803 121.866 120.300 -0.396 0.000 2.145 212 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 212 Y C 2.599 178.209 175.900 -0.483 0.000 1.145 212 Y CA 1.586 59.474 58.100 -0.353 0.000 1.148 212 Y CB -0.839 37.517 38.460 -0.174 0.000 0.981 212 Y HN 0.052 nan 8.280 nan 0.000 0.507 213 G N 0.583 109.077 108.800 -0.510 0.000 2.628 213 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 213 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 213 G C -0.596 173.785 174.900 -0.865 0.000 1.240 213 G CA 1.405 46.045 45.100 -0.766 0.000 0.792 213 G HN 0.281 nan 8.290 nan 0.000 0.593 214 P HA -0.029 nan 4.420 nan 0.000 0.216 214 P C 2.129 179.002 177.300 -0.712 0.000 1.150 214 P CA 2.066 64.817 63.100 -0.582 0.000 0.837 214 P CB -0.281 31.265 31.700 -0.256 0.000 0.786 215 A N -0.068 122.014 122.820 -1.230 0.000 1.940 215 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 215 A C 2.494 179.700 177.584 -0.630 0.000 1.176 215 A CA 2.159 53.311 52.037 -1.475 0.000 0.631 215 A CB -1.863 16.371 19.000 -1.277 0.000 0.814 215 A HN 0.298 nan 8.150 nan 0.000 0.446 216 G N -0.706 107.853 108.800 -0.401 0.000 2.404 216 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 216 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 216 G C 1.704 176.540 174.900 -0.106 0.000 1.189 216 G CA 0.968 45.964 45.100 -0.173 0.000 0.789 216 G HN 0.572 nan 8.290 nan 0.000 0.533 217 R N 0.623 121.073 120.500 -0.083 0.000 2.097 217 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 217 R C 2.846 179.142 176.300 -0.007 0.000 1.135 217 R CA 1.915 58.021 56.100 0.011 0.000 0.934 217 R CB -0.597 29.770 30.300 0.111 0.000 0.846 217 R HN 0.256 nan 8.270 nan 0.000 0.431 218 A N 1.174 123.966 122.820 -0.047 0.000 1.958 218 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 218 A C 2.062 179.658 177.584 0.020 0.000 1.178 218 A CA 1.994 54.050 52.037 0.032 0.000 0.642 218 A CB -0.697 18.360 19.000 0.096 0.000 0.816 218 A HN 0.696 nan 8.150 nan 0.000 0.453 219 I N -5.789 114.772 120.570 -0.015 0.000 4.025 219 I HA 0.553 4.723 4.170 -0.000 0.000 0.336 219 I C 0.953 177.062 176.117 -0.013 0.000 1.390 219 I CA 0.459 61.758 61.300 -0.002 0.000 1.099 219 I CB 0.176 38.218 38.000 0.070 0.000 1.049 219 I HN 0.386 nan 8.210 nan 0.000 0.394 220 G N 1.778 110.571 108.800 -0.013 0.000 2.212 220 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.255 220 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.255 220 G C -0.256 174.648 174.900 0.005 0.000 1.062 220 G CA 0.182 45.280 45.100 -0.003 0.000 0.815 220 G HN 0.413 nan 8.290 nan 0.000 0.497 221 V N -0.295 119.621 119.914 0.004 0.000 2.668 221 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 221 V C -0.416 175.689 176.094 0.018 0.000 1.071 221 V CA -0.753 61.556 62.300 0.015 0.000 0.894 221 V CB 2.083 33.919 31.823 0.022 0.000 1.008 221 V HN 0.351 nan 8.190 nan 0.000 0.425 222 D N 3.984 124.403 120.400 0.032 0.000 2.416 222 D HA 0.229 4.869 4.640 -0.000 0.000 0.240 222 D C 0.780 177.115 176.300 0.057 0.000 1.250 222 D CA 0.191 54.219 54.000 0.047 0.000 0.967 222 D CB 0.591 41.422 40.800 0.052 0.000 1.059 222 D HN 0.500 nan 8.370 nan 0.000 0.512 223 L N 3.072 124.333 121.223 0.063 0.000 2.558 223 L HA 0.007 4.347 4.340 -0.000 0.000 0.225 223 L C 1.734 178.707 176.870 0.171 0.000 1.128 223 L CA -0.168 54.745 54.840 0.122 0.000 0.868 223 L CB -0.014 42.128 42.059 0.138 0.000 1.006 223 L HN 0.407 nan 8.230 nan 0.000 0.454 224 L N -0.557 120.749 121.223 0.138 0.000 2.072 224 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 224 L C 2.448 179.444 176.870 0.210 0.000 1.079 224 L CA 1.770 56.726 54.840 0.193 0.000 0.752 224 L CB -0.314 41.833 42.059 0.148 0.000 0.906 224 L HN 0.102 nan 8.230 nan 0.000 0.436 225 S N -0.778 114.988 115.700 0.110 0.000 2.439 225 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 225 S C 0.706 175.306 174.600 -0.001 0.000 1.029 225 S CA 0.538 58.770 58.200 0.054 0.000 0.946 225 S CB -0.205 63.023 63.200 0.045 0.000 0.797 225 S HN 0.525 nan 8.310 nan 0.000 0.504 226 N N 1.263 119.968 118.700 0.009 0.000 2.660 226 N HA 0.223 4.963 4.740 -0.000 0.000 0.316 226 N C -2.384 173.111 175.510 -0.026 0.000 1.774 226 N CA -1.211 51.827 53.050 -0.019 0.000 0.946 226 N CB 0.929 39.421 38.487 0.009 0.000 1.322 226 N HN 0.174 nan 8.380 nan 0.000 0.492 227 P HA -0.175 nan 4.420 nan 0.000 0.219 227 P C 0.234 177.489 177.300 -0.075 0.000 1.146 227 P CA 1.207 64.228 63.100 -0.132 0.000 0.808 227 P CB 0.288 31.604 31.700 -0.640 0.000 0.779 228 D N -0.194 120.129 120.400 -0.128 0.000 2.351 228 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 228 D C 1.974 178.278 176.300 0.007 0.000 0.968 228 D CA 0.542 54.497 54.000 -0.075 0.000 0.899 228 D CB -0.163 40.591 40.800 -0.077 0.000 0.907 228 D HN 0.277 nan 8.370 nan 0.000 0.514 229 L N 0.748 121.995 121.223 0.040 0.000 2.191 229 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 229 L C 2.395 179.346 176.870 0.135 0.000 1.103 229 L CA 0.511 55.403 54.840 0.085 0.000 0.769 229 L CB -0.192 41.914 42.059 0.079 0.000 0.908 229 L HN -0.047 nan 8.230 nan 0.000 0.438 230 V N -0.406 119.592 119.914 0.140 0.000 2.759 230 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 230 V C 2.257 178.448 176.094 0.161 0.000 1.080 230 V CA 1.634 64.030 62.300 0.161 0.000 1.101 230 V CB -0.687 31.224 31.823 0.146 0.000 0.698 230 V HN 0.499 nan 8.190 nan 0.000 0.477 231 A N 0.023 122.877 122.820 0.056 0.000 2.288 231 A HA 0.108 4.427 4.320 -0.000 0.000 0.216 231 A C 2.118 179.523 177.584 -0.299 0.000 1.199 231 A CA 0.959 52.892 52.037 -0.174 0.000 0.891 231 A CB -0.078 18.843 19.000 -0.133 0.000 0.923 231 A HN 0.555 nan 8.150 nan 0.000 0.500 232 T N -3.692 110.885 114.554 0.038 0.000 3.000 232 T HA 0.141 4.491 4.350 -0.000 0.000 0.248 232 T C 0.149 175.087 174.700 0.397 0.000 1.034 232 T CA 0.485 62.669 62.100 0.139 0.000 1.060 232 T CB 0.096 69.007 68.868 0.072 0.000 0.983 232 T HN 0.170 nan 8.240 nan 0.000 0.482 233 D N 1.049 121.675 120.400 0.376 0.000 2.414 233 D HA 0.624 5.264 4.640 -0.000 0.000 0.232 233 D C 1.023 177.414 176.300 0.151 0.000 1.070 233 D CA -0.434 53.709 54.000 0.238 0.000 0.839 233 D CB 1.682 42.566 40.800 0.141 0.000 1.079 233 D HN 0.149 nan 8.370 nan 0.000 0.521 234 A N 3.075 125.716 122.820 -0.299 0.000 2.015 234 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 234 A C 1.918 179.507 177.584 0.009 0.000 1.163 234 A CA 1.369 53.016 52.037 -0.650 0.000 0.646 234 A CB -0.193 18.224 19.000 -0.970 0.000 0.806 234 A HN 0.603 nan 8.150 nan 0.000 0.448 235 T N -0.418 114.175 114.554 0.066 0.000 2.732 235 T HA -0.093 4.257 4.350 -0.000 0.000 0.261 235 T C 1.913 176.723 174.700 0.184 0.000 1.040 235 T CA 1.518 63.706 62.100 0.147 0.000 1.145 235 T CB -0.413 68.495 68.868 0.066 0.000 0.866 235 T HN 0.152 nan 8.240 nan 0.000 0.427 236 V N 1.451 121.452 119.914 0.144 0.000 2.324 236 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 236 V C 2.692 178.899 176.094 0.188 0.000 1.060 236 V CA 2.026 64.417 62.300 0.151 0.000 1.042 236 V CB -0.899 30.998 31.823 0.123 0.000 0.650 236 V HN 0.475 nan 8.190 nan 0.000 0.450 237 S N -0.586 115.242 115.700 0.213 0.000 2.351 237 S HA -0.196 4.274 4.470 -0.000 0.000 0.220 237 S C 1.848 176.582 174.600 0.224 0.000 1.035 237 S CA 1.891 60.225 58.200 0.224 0.000 1.031 237 S CB -0.419 62.979 63.200 0.330 0.000 0.928 237 S HN 0.474 nan 8.310 nan 0.000 0.433 238 F N 1.981 122.094 119.950 0.272 0.000 2.126 238 F HA -0.050 4.477 4.527 0.000 0.000 0.299 238 F C 2.398 178.295 175.800 0.161 0.000 1.096 238 F CA 1.428 59.590 58.000 0.271 0.000 1.255 238 F CB -0.429 38.731 39.000 0.267 0.000 0.997 238 F HN 0.197 nan 8.300 nan 0.000 0.479 239 K N -0.349 120.254 120.400 0.337 0.000 2.074 239 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 239 K C 2.090 178.837 176.600 0.245 0.000 1.048 239 K CA 2.144 58.605 56.287 0.290 0.000 0.926 239 K CB -0.774 31.915 32.500 0.315 0.000 0.713 239 K HN 0.441 nan 8.250 nan 0.000 0.444 240 T N -0.777 113.909 114.554 0.220 0.000 2.777 240 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 240 T C 2.171 177.072 174.700 0.335 0.000 1.040 240 T CA 1.028 63.264 62.100 0.226 0.000 1.141 240 T CB -0.340 68.561 68.868 0.055 0.000 0.868 240 T HN 0.186 nan 8.240 nan 0.000 0.444 241 A N 1.924 124.902 122.820 0.264 0.000 1.883 241 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 241 A C 2.493 180.296 177.584 0.367 0.000 1.186 241 A CA 1.636 53.865 52.037 0.320 0.000 0.624 241 A CB -1.037 18.177 19.000 0.357 0.000 0.822 241 A HN 0.551 nan 8.150 nan 0.000 0.444 242 L N -2.538 118.717 121.223 0.053 0.000 2.056 242 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 242 L C 2.524 179.089 176.870 -0.508 0.000 1.078 242 L CA 1.554 56.101 54.840 -0.489 0.000 0.749 242 L CB -0.564 40.809 42.059 -1.143 0.000 0.901 242 L HN 0.802 nan 8.230 nan 0.000 0.433 243 W N 0.918 121.934 121.300 -0.473 0.000 2.318 243 W HA -0.336 4.324 4.660 -0.000 0.000 0.313 243 W C 2.394 178.924 176.519 0.018 0.000 1.221 243 W CA 1.713 58.977 57.345 -0.135 0.000 1.266 243 W CB -0.578 28.942 29.460 0.101 0.000 1.150 243 W HN 0.122 nan 8.180 nan 0.000 0.496 244 F N -0.097 119.681 119.950 -0.286 0.000 2.146 244 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 244 F C 2.290 177.919 175.800 -0.286 0.000 1.096 244 F CA 2.338 60.012 58.000 -0.543 0.000 1.275 244 F CB -1.022 37.909 39.000 -0.115 0.000 1.008 244 F HN 0.087 nan 8.300 nan 0.000 0.480 245 W N 0.532 121.774 121.300 -0.097 0.000 2.358 245 W HA -0.211 4.449 4.660 0.000 0.000 0.303 245 W C 1.591 177.992 176.519 -0.196 0.000 1.208 245 W CA 1.341 58.653 57.345 -0.055 0.000 1.274 245 W CB -0.090 29.469 29.460 0.165 0.000 1.138 245 W HN 0.040 nan 8.180 nan 0.000 0.515 246 M N -0.014 119.504 119.600 -0.136 0.000 2.509 246 M HA 0.071 4.551 4.480 -0.000 0.000 0.250 246 M C 0.173 176.334 176.300 -0.233 0.000 1.132 246 M CA 0.898 56.107 55.300 -0.151 0.000 1.080 246 M CB -0.965 31.592 32.600 -0.072 0.000 1.408 246 M HN -0.356 nan 8.290 nan 0.000 0.484 247 T N 4.048 118.331 114.554 -0.452 0.000 2.749 247 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 247 T C -2.355 172.041 174.700 -0.508 0.000 0.970 247 T CA -1.167 60.654 62.100 -0.464 0.000 0.980 247 T CB 1.586 70.024 68.868 -0.715 0.000 0.924 247 T HN 0.097 nan 8.240 nan 0.000 0.456 248 P HA 0.261 nan 4.420 nan 0.000 0.279 248 P C -0.980 176.140 177.300 -0.300 0.000 1.239 248 P CA -0.585 62.308 63.100 -0.346 0.000 0.789 248 P CB 0.894 32.459 31.700 -0.226 0.000 0.933 249 Q N 1.129 120.732 119.800 -0.327 0.000 2.309 249 Q HA 0.459 4.799 4.340 -0.000 0.000 0.270 249 Q C 0.825 176.714 176.000 -0.184 0.000 1.023 249 Q CA -0.394 55.274 55.803 -0.225 0.000 0.758 249 Q CB 1.720 30.314 28.738 -0.240 0.000 1.247 249 Q HN 0.811 nan 8.270 nan 0.000 0.455 250 G N 3.621 112.358 108.800 -0.105 0.000 2.646 250 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.324 250 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.324 250 G C 0.558 175.400 174.900 -0.097 0.000 1.195 250 G CA 0.746 45.799 45.100 -0.078 0.000 0.976 250 G HN 0.795 nan 8.290 nan 0.000 0.546 251 N N 1.659 120.297 118.700 -0.103 0.000 2.280 251 N HA 0.076 4.816 4.740 -0.000 0.000 0.192 251 N C 0.298 175.666 175.510 -0.237 0.000 1.109 251 N CA 0.630 53.635 53.050 -0.076 0.000 0.855 251 N CB 0.221 38.729 38.487 0.035 0.000 0.974 251 N HN 0.719 nan 8.380 nan 0.000 0.482 252 K N 2.245 122.366 120.400 -0.465 0.000 2.172 252 K HA 0.380 4.700 4.320 -0.000 0.000 0.276 252 K C -2.288 173.928 176.600 -0.640 0.000 1.013 252 K CA -1.793 53.948 56.287 -0.910 0.000 0.913 252 K CB 1.388 33.288 32.500 -0.999 0.000 1.055 252 K HN 0.116 nan 8.250 nan 0.000 0.461 253 P HA -0.034 nan 4.420 nan 0.000 0.275 253 P C -0.464 176.485 177.300 -0.584 0.000 1.266 253 P CA -0.497 62.274 63.100 -0.549 0.000 0.793 253 P CB 0.559 31.817 31.700 -0.736 0.000 1.074 254 S N -0.715 114.715 115.700 -0.450 0.000 2.562 254 S HA 0.062 4.532 4.470 -0.000 0.000 0.281 254 S C 1.412 175.656 174.600 -0.592 0.000 1.333 254 S CA -0.223 57.679 58.200 -0.497 0.000 1.052 254 S CB -0.173 62.844 63.200 -0.305 0.000 0.884 254 S HN 0.379 nan 8.310 nan 0.000 0.506 255 S N 1.365 116.583 115.700 -0.803 0.000 2.387 255 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 255 S C 1.632 175.702 174.600 -0.884 0.000 1.035 255 S CA 1.976 59.546 58.200 -1.049 0.000 1.014 255 S CB -0.879 61.222 63.200 -1.831 0.000 0.836 255 S HN 1.007 nan 8.310 nan 0.000 0.466 256 H N 1.571 120.124 119.070 -0.862 0.000 2.353 256 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 256 H C 1.438 176.696 175.328 -0.117 0.000 1.090 256 H CA 1.913 57.791 56.048 -0.285 0.000 1.327 256 H CB -0.276 29.444 29.762 -0.069 0.000 1.383 256 H HN 0.211 nan 8.280 nan 0.000 0.508 257 D N -0.530 119.702 120.400 -0.280 0.000 2.269 257 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 257 D C 2.303 178.552 176.300 -0.085 0.000 0.963 257 D CA 0.829 54.709 54.000 -0.199 0.000 0.864 257 D CB 0.040 40.805 40.800 -0.059 0.000 0.936 257 D HN 0.312 nan 8.370 nan 0.000 0.505 258 V N 0.768 120.592 119.914 -0.150 0.000 2.323 258 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 258 V C 2.330 178.433 176.094 0.015 0.000 1.041 258 V CA 0.852 63.139 62.300 -0.022 0.000 1.025 258 V CB -0.176 31.534 31.823 -0.188 0.000 0.656 258 V HN 0.101 nan 8.190 nan 0.000 0.451 259 I N 1.123 121.674 120.570 -0.032 0.000 2.439 259 I HA -0.155 4.014 4.170 -0.000 0.000 0.251 259 I C 2.419 178.562 176.117 0.043 0.000 1.139 259 I CA 2.005 63.351 61.300 0.078 0.000 1.438 259 I CB -0.307 37.830 38.000 0.229 0.000 1.085 259 I HN 0.516 nan 8.210 nan 0.000 0.427 260 T N -2.511 112.005 114.554 -0.063 0.000 3.148 260 T HA 0.278 4.628 4.350 -0.000 0.000 0.253 260 T C 1.555 176.230 174.700 -0.042 0.000 1.134 260 T CA 0.352 62.401 62.100 -0.086 0.000 1.051 260 T CB -0.323 68.399 68.868 -0.244 0.000 0.959 260 T HN 0.541 nan 8.240 nan 0.000 0.525 261 G N 1.880 110.679 108.800 -0.002 0.000 2.159 261 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 261 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 261 G C 0.950 175.862 174.900 0.020 0.000 0.977 261 G CA 0.252 45.367 45.100 0.025 0.000 0.652 261 G HN 0.562 nan 8.290 nan 0.000 0.531 262 R N -1.700 118.808 120.500 0.013 0.000 2.193 262 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 262 R C 1.240 177.591 176.300 0.085 0.000 1.055 262 R CA 0.579 56.693 56.100 0.023 0.000 0.995 262 R CB 0.115 30.414 30.300 -0.001 0.000 0.893 262 R HN 0.426 nan 8.270 nan 0.000 0.459 263 W N 1.598 122.855 121.300 -0.072 0.000 2.311 263 W HA 0.342 5.001 4.660 -0.000 0.000 0.310 263 W C -0.768 175.731 176.519 -0.033 0.000 1.274 263 W CA -1.107 56.203 57.345 -0.057 0.000 1.215 263 W CB 0.491 29.910 29.460 -0.069 0.000 1.227 263 W HN -0.065 nan 8.180 nan 0.000 0.523 264 A N 9.099 131.531 122.820 -0.645 0.000 2.256 264 A HA 0.540 4.860 4.320 -0.000 0.000 0.317 264 A C -2.305 174.621 177.584 -1.098 0.000 1.318 264 A CA -1.590 50.028 52.037 -0.698 0.000 0.894 264 A CB -0.048 18.765 19.000 -0.311 0.000 1.165 264 A HN 0.504 nan 8.150 nan 0.000 0.525 265 P HA 0.057 nan 4.420 nan 0.000 0.265 265 P C 0.657 177.759 177.300 -0.330 0.000 1.187 265 P CA 0.253 62.822 63.100 -0.885 0.000 0.766 265 P CB 0.697 32.021 31.700 -0.627 0.000 0.820 266 S N 3.821 119.466 115.700 -0.092 0.000 2.640 266 S HA 0.310 4.780 4.470 -0.000 0.000 0.262 266 S C -1.344 173.235 174.600 -0.035 0.000 1.232 266 S CA -0.726 57.458 58.200 -0.027 0.000 0.988 266 S CB -0.267 62.968 63.200 0.059 0.000 1.034 266 S HN 0.325 nan 8.310 nan 0.000 0.569 267 P HA 0.122 nan 4.420 nan 0.000 0.218 267 P C 1.289 178.586 177.300 -0.005 0.000 1.152 267 P CA 1.405 64.494 63.100 -0.020 0.000 0.826 267 P CB -0.423 31.269 31.700 -0.014 0.000 0.790 268 A N -0.073 122.755 122.820 0.014 0.000 2.216 268 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 268 A C 1.771 179.371 177.584 0.027 0.000 1.160 268 A CA 1.335 53.385 52.037 0.021 0.000 0.725 268 A CB -0.921 18.099 19.000 0.035 0.000 0.784 268 A HN 0.059 nan 8.150 nan 0.000 0.472 269 D N 0.083 120.510 120.400 0.045 0.000 2.149 269 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 269 D C 2.350 178.658 176.300 0.014 0.000 0.967 269 D CA 1.302 55.340 54.000 0.064 0.000 0.848 269 D CB -0.498 40.409 40.800 0.178 0.000 0.998 269 D HN 0.343 nan 8.370 nan 0.000 0.474 270 A N 1.701 124.514 122.820 -0.012 0.000 1.873 270 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 270 A C 2.320 179.894 177.584 -0.017 0.000 1.193 270 A CA 2.775 54.797 52.037 -0.024 0.000 0.629 270 A CB -1.034 17.944 19.000 -0.038 0.000 0.826 270 A HN 0.231 nan 8.150 nan 0.000 0.447 271 A N -0.027 122.785 122.820 -0.014 0.000 1.863 271 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 271 A C 2.453 180.026 177.584 -0.019 0.000 1.233 271 A CA 2.976 55.005 52.037 -0.013 0.000 0.655 271 A CB -1.392 17.602 19.000 -0.009 0.000 0.839 271 A HN 1.441 nan 8.150 nan 0.000 0.454 272 A N -2.076 120.727 122.820 -0.028 0.000 2.259 272 A HA 0.348 4.668 4.320 -0.000 0.000 0.212 272 A C 2.009 179.559 177.584 -0.057 0.000 1.178 272 A CA 1.380 53.386 52.037 -0.050 0.000 0.734 272 A CB -1.303 17.646 19.000 -0.085 0.000 0.774 272 A HN 2.288 nan 8.150 nan 0.000 0.481 273 G N -1.142 107.637 108.800 -0.035 0.000 2.176 273 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 273 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 273 G C 0.335 175.223 174.900 -0.021 0.000 0.979 273 G CA 0.181 45.264 45.100 -0.028 0.000 0.641 273 G HN 0.617 nan 8.290 nan 0.000 0.530 274 R N 0.913 121.403 120.500 -0.018 0.000 2.248 274 R HA 0.578 4.918 4.340 -0.000 0.000 0.337 274 R C 0.337 176.733 176.300 0.161 0.000 1.085 274 R CA 0.661 56.785 56.100 0.041 0.000 0.934 274 R CB 0.814 31.114 30.300 0.001 0.000 1.034 274 R HN 0.533 nan 8.270 nan 0.000 0.465 275 A N 4.957 127.864 122.820 0.146 0.000 2.401 275 A HA 0.608 4.928 4.320 -0.000 0.000 0.310 275 A C -2.488 175.233 177.584 0.228 0.000 1.075 275 A CA -2.179 49.937 52.037 0.132 0.000 0.746 275 A CB 1.192 20.220 19.000 0.045 0.000 1.277 275 A HN 0.354 nan 8.150 nan 0.000 0.425 276 P HA 0.384 nan 4.420 nan 0.000 0.263 276 P C 0.495 177.904 177.300 0.183 0.000 1.175 276 P CA 1.399 64.679 63.100 0.299 0.000 0.761 276 P CB 0.593 32.398 31.700 0.175 0.000 0.794 277 G N 1.558 110.458 108.800 0.167 0.000 2.359 277 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.293 277 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.293 277 G C -0.541 174.428 174.900 0.114 0.000 1.300 277 G CA -0.644 44.542 45.100 0.142 0.000 0.888 277 G HN 0.294 nan 8.290 nan 0.000 0.541 278 Y N 1.102 121.377 120.300 -0.042 0.000 2.403 278 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 278 Y C 2.480 178.319 175.900 -0.101 0.000 1.143 278 Y CA 3.052 61.057 58.100 -0.159 0.000 1.257 278 Y CB -0.187 38.059 38.460 -0.357 0.000 0.984 278 Y HN 0.663 nan 8.280 nan 0.000 0.550 279 G N -0.753 108.045 108.800 -0.004 0.000 2.421 279 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 279 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 279 G C 1.679 176.511 174.900 -0.113 0.000 1.171 279 G CA 1.349 46.397 45.100 -0.087 0.000 0.775 279 G HN 0.323 nan 8.290 nan 0.000 0.543 280 V N 1.244 121.118 119.914 -0.067 0.000 2.490 280 V HA -0.146 3.973 4.120 -0.000 0.000 0.250 280 V C 2.729 178.755 176.094 -0.114 0.000 1.061 280 V CA 1.403 63.666 62.300 -0.060 0.000 1.064 280 V CB -0.389 31.399 31.823 -0.058 0.000 0.670 280 V HN 0.409 nan 8.190 nan 0.000 0.461 281 I N -0.102 120.338 120.570 -0.216 0.000 2.353 281 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 281 I C 2.532 178.508 176.117 -0.234 0.000 1.119 281 I CA 1.511 62.639 61.300 -0.287 0.000 1.417 281 I CB -0.702 37.092 38.000 -0.343 0.000 1.078 281 I HN 0.258 nan 8.210 nan 0.000 0.421 282 T N 0.625 114.997 114.554 -0.303 0.000 2.720 282 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 282 T C 1.857 176.513 174.700 -0.074 0.000 1.037 282 T CA 1.497 63.472 62.100 -0.209 0.000 1.144 282 T CB -0.365 68.368 68.868 -0.224 0.000 0.864 282 T HN 0.287 nan 8.240 nan 0.000 0.444 283 N N 1.125 119.798 118.700 -0.045 0.000 2.120 283 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 283 N C 1.816 177.430 175.510 0.172 0.000 1.024 283 N CA 1.085 54.170 53.050 0.059 0.000 0.852 283 N CB -0.367 38.141 38.487 0.035 0.000 1.003 283 N HN 0.410 nan 8.380 nan 0.000 0.424 284 I N 0.011 120.631 120.570 0.083 0.000 2.226 284 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 284 I C 2.123 178.283 176.117 0.071 0.000 1.100 284 I CA 0.757 62.015 61.300 -0.070 0.000 1.374 284 I CB -0.149 37.658 38.000 -0.321 0.000 1.057 284 I HN -0.049 nan 8.210 nan 0.000 0.413 285 V N -0.209 119.769 119.914 0.107 0.000 2.379 285 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 285 V C 1.313 177.471 176.094 0.105 0.000 1.044 285 V CA 1.779 64.182 62.300 0.171 0.000 1.036 285 V CB -0.458 31.423 31.823 0.097 0.000 0.664 285 V HN 0.554 nan 8.190 nan 0.000 0.453 286 N N -1.199 117.549 118.700 0.080 0.000 2.498 286 N HA 0.090 4.830 4.740 -0.000 0.000 0.272 286 N C 1.213 176.771 175.510 0.080 0.000 1.534 286 N CA 0.559 53.659 53.050 0.084 0.000 0.873 286 N CB 0.707 39.242 38.487 0.080 0.000 1.415 286 N HN 0.312 nan 8.380 nan 0.000 0.496 287 G N -0.037 108.813 108.800 0.084 0.000 2.422 287 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 287 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 287 G C 1.360 176.299 174.900 0.065 0.000 1.140 287 G CA 1.166 46.302 45.100 0.060 0.000 0.775 287 G HN 0.359 nan 8.290 nan 0.000 0.545 288 G N 0.920 109.774 108.800 0.089 0.000 2.469 288 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 288 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 288 G C 1.743 176.709 174.900 0.110 0.000 1.150 288 G CA 0.787 45.942 45.100 0.092 0.000 0.763 288 G HN 0.420 nan 8.290 nan 0.000 0.561 289 L N -0.627 120.669 121.223 0.122 0.000 2.162 289 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 289 L C 2.685 179.693 176.870 0.232 0.000 1.086 289 L CA 1.059 55.992 54.840 0.155 0.000 0.778 289 L CB -0.117 42.023 42.059 0.136 0.000 0.928 289 L HN 0.305 nan 8.230 nan 0.000 0.446 290 E N -1.874 118.412 120.200 0.145 0.000 2.447 290 E HA 0.097 4.447 4.350 -0.000 0.000 0.204 290 E C 0.210 176.729 176.600 -0.136 0.000 0.977 290 E CA -0.180 56.280 56.400 0.099 0.000 0.950 290 E CB 0.755 30.501 29.700 0.077 0.000 0.975 290 E HN 0.351 nan 8.360 nan 0.000 0.496 291 c N 0.264 118.775 118.600 -0.148 0.000 2.399 291 c HA 0.673 5.243 4.570 -0.000 0.000 0.348 291 c C 1.435 175.373 174.090 -0.254 0.000 1.183 291 c CA 0.026 56.239 56.329 -0.194 0.000 2.023 291 c CB 0.762 43.217 42.510 -0.092 0.000 2.361 291 c HN 0.655 nan 8.230 nan 0.000 0.521 292 G N 0.978 109.665 108.800 -0.188 0.000 2.157 292 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.248 292 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.248 292 G C 0.167 175.047 174.900 -0.034 0.000 0.979 292 G CA 0.601 45.649 45.100 -0.086 0.000 0.650 292 G HN 1.197 nan 8.290 nan 0.000 0.529 293 H N -1.414 117.684 119.070 0.047 0.000 2.767 293 H HA 0.500 5.056 4.556 -0.000 0.000 0.235 293 H C 0.991 176.310 175.328 -0.015 0.000 1.256 293 H CA -0.128 55.930 56.048 0.017 0.000 0.957 293 H CB 0.126 29.893 29.762 0.009 0.000 2.117 293 H HN 1.656 nan 8.280 nan 0.000 0.602 294 G N 1.820 110.638 108.800 0.030 0.000 2.760 294 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 294 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 294 G C -2.797 171.860 174.900 -0.406 0.000 1.359 294 G CA -0.961 44.102 45.100 -0.061 0.000 0.861 294 G HN 0.278 nan 8.290 nan 0.000 0.541 295 P HA 0.214 nan 4.420 nan 0.000 0.263 295 P C -0.585 176.390 177.300 -0.542 0.000 1.175 295 P CA 0.676 63.059 63.100 -1.195 0.000 0.761 295 P CB 0.580 31.947 31.700 -0.556 0.000 0.794 296 D N 2.402 122.545 120.400 -0.429 0.000 2.936 296 D HA 0.071 4.711 4.640 -0.000 0.000 0.238 296 D C -0.014 176.326 176.300 0.067 0.000 1.248 296 D CA -0.364 53.621 54.000 -0.025 0.000 0.903 296 D CB 1.356 42.220 40.800 0.107 0.000 1.544 296 D HN 0.123 nan 8.370 nan 0.000 0.543 297 D N 2.364 122.815 120.400 0.084 0.000 2.218 297 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 297 D C 1.749 178.149 176.300 0.167 0.000 0.976 297 D CA 0.858 54.930 54.000 0.120 0.000 0.853 297 D CB 0.322 41.185 40.800 0.105 0.000 0.939 297 D HN 0.417 nan 8.370 nan 0.000 0.481 298 R N 0.123 120.722 120.500 0.164 0.000 2.090 298 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 298 R C 2.354 178.661 176.300 0.012 0.000 1.110 298 R CA 0.510 56.709 56.100 0.163 0.000 0.973 298 R CB -0.228 30.183 30.300 0.183 0.000 0.869 298 R HN 0.064 nan 8.270 nan 0.000 0.440 299 V N 1.137 121.106 119.914 0.092 0.000 2.358 299 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 299 V C 2.454 178.641 176.094 0.154 0.000 1.047 299 V CA 1.886 64.250 62.300 0.106 0.000 1.035 299 V CB -0.795 31.181 31.823 0.256 0.000 0.658 299 V HN 0.388 nan 8.190 nan 0.000 0.452 300 A N 0.613 123.568 122.820 0.225 0.000 1.917 300 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 300 A C 2.227 179.914 177.584 0.171 0.000 1.182 300 A CA 2.404 54.568 52.037 0.211 0.000 0.633 300 A CB -0.895 18.230 19.000 0.208 0.000 0.819 300 A HN 0.641 nan 8.150 nan 0.000 0.448 301 N N -0.505 118.326 118.700 0.218 0.000 2.216 301 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 301 N C 1.956 177.661 175.510 0.326 0.000 1.017 301 N CA 1.135 54.403 53.050 0.362 0.000 0.861 301 N CB -0.158 38.646 38.487 0.527 0.000 0.986 301 N HN 0.557 nan 8.380 nan 0.000 0.428 302 R N 0.535 121.136 120.500 0.168 0.000 2.070 302 R HA -0.022 4.318 4.340 -0.000 0.000 0.233 302 R C 2.483 179.013 176.300 0.384 0.000 1.137 302 R CA 1.323 57.585 56.100 0.269 0.000 0.945 302 R CB -0.350 29.985 30.300 0.057 0.000 0.845 302 R HN 0.259 nan 8.270 nan 0.000 0.430 303 I N 0.358 121.098 120.570 0.283 0.000 2.118 303 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 303 I C 2.608 178.626 176.117 -0.164 0.000 1.070 303 I CA 1.690 63.070 61.300 0.133 0.000 1.327 303 I CB -0.905 37.155 38.000 0.099 0.000 1.034 303 I HN 0.380 nan 8.210 nan 0.000 0.405 304 G N 0.650 109.192 108.800 -0.431 0.000 2.476 304 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 304 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 304 G C 1.503 175.577 174.900 -1.377 0.000 1.164 304 G CA 0.844 45.128 45.100 -1.360 0.000 0.768 304 G HN 0.203 nan 8.290 nan 0.000 0.560 305 F N -0.450 119.022 119.950 -0.798 0.000 2.069 305 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 305 F C 2.423 177.883 175.800 -0.566 0.000 1.113 305 F CA 1.280 58.931 58.000 -0.582 0.000 1.214 305 F CB -0.928 37.957 39.000 -0.193 0.000 0.978 305 F HN 0.180 nan 8.300 nan 0.000 0.474 306 Y N 1.179 121.345 120.300 -0.224 0.000 2.151 306 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 306 Y C 2.367 178.138 175.900 -0.214 0.000 1.166 306 Y CA 1.923 59.862 58.100 -0.268 0.000 1.163 306 Y CB -0.862 37.077 38.460 -0.869 0.000 0.974 306 Y HN 0.216 nan 8.280 nan 0.000 0.511 307 Q N -0.575 119.008 119.800 -0.360 0.000 2.046 307 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 307 Q C 2.494 178.341 176.000 -0.255 0.000 0.975 307 Q CA 1.488 57.077 55.803 -0.357 0.000 0.836 307 Q CB -0.299 28.273 28.738 -0.277 0.000 0.896 307 Q HN 0.429 nan 8.270 nan 0.000 0.428 308 R N -0.141 120.199 120.500 -0.267 0.000 2.081 308 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 308 R C 1.843 178.125 176.300 -0.029 0.000 1.131 308 R CA 1.395 57.402 56.100 -0.156 0.000 0.960 308 R CB -0.102 30.091 30.300 -0.179 0.000 0.856 308 R HN 0.261 nan 8.270 nan 0.000 0.436 309 Y N 0.148 120.433 120.300 -0.025 0.000 2.200 309 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 309 Y C 2.609 178.536 175.900 0.044 0.000 1.137 309 Y CA 0.437 58.540 58.100 0.006 0.000 1.163 309 Y CB -0.978 37.566 38.460 0.139 0.000 0.988 309 Y HN 0.170 nan 8.280 nan 0.000 0.518 310 C N -0.442 118.920 119.300 0.103 0.000 2.440 310 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 310 C C 3.030 178.050 174.990 0.050 0.000 1.295 310 C CA 1.082 60.126 59.018 0.044 0.000 1.738 310 C CB -1.547 26.025 27.740 -0.279 0.000 1.987 310 C HN 0.718 nan 8.230 nan 0.000 0.492 311 G N 0.628 109.418 108.800 -0.016 0.000 2.446 311 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.217 311 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.217 311 G C 1.903 176.804 174.900 0.001 0.000 1.168 311 G CA 1.065 46.157 45.100 -0.013 0.000 0.771 311 G HN 0.605 nan 8.290 nan 0.000 0.551 312 A N 0.053 122.858 122.820 -0.025 0.000 1.978 312 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 312 A C 2.053 179.558 177.584 -0.132 0.000 1.170 312 A CA 1.355 53.326 52.037 -0.110 0.000 0.636 312 A CB -0.483 18.399 19.000 -0.196 0.000 0.810 312 A HN 0.308 nan 8.150 nan 0.000 0.448 313 F N -0.572 119.384 119.950 0.011 0.000 2.780 313 F HA 0.296 4.823 4.527 -0.000 0.000 0.299 313 F C 1.855 177.652 175.800 -0.004 0.000 1.146 313 F CA 0.248 58.252 58.000 0.006 0.000 1.428 313 F CB -0.336 38.671 39.000 0.013 0.000 1.115 313 F HN 0.356 nan 8.300 nan 0.000 0.583 314 G N 2.024 110.908 108.800 0.140 0.000 2.295 314 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 314 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 314 G C 0.114 175.056 174.900 0.071 0.000 1.055 314 G CA 0.581 45.729 45.100 0.080 0.000 0.922 314 G HN 0.522 nan 8.290 nan 0.000 0.503 315 I N -3.251 117.361 120.570 0.069 0.000 2.934 315 I HA 0.893 5.063 4.170 -0.000 0.000 0.306 315 I C 0.638 176.750 176.117 -0.009 0.000 1.110 315 I CA -1.100 60.217 61.300 0.029 0.000 1.019 315 I CB 1.820 39.834 38.000 0.023 0.000 1.227 315 I HN 0.214 nan 8.210 nan 0.000 0.434 316 G N 0.970 109.759 108.800 -0.017 0.000 2.572 316 G HA2 0.395 4.355 3.960 -0.000 0.000 0.261 316 G HA3 0.395 4.355 3.960 -0.000 0.000 0.261 316 G C 0.751 175.613 174.900 -0.064 0.000 1.197 316 G CA 0.156 45.233 45.100 -0.037 0.000 0.870 316 G HN 0.899 nan 8.290 nan 0.000 0.548 317 T N -2.180 112.317 114.554 -0.095 0.000 3.067 317 T HA 0.429 4.778 4.350 -0.000 0.000 0.257 317 T C 1.370 176.144 174.700 0.124 0.000 1.105 317 T CA 0.951 62.972 62.100 -0.132 0.000 1.104 317 T CB -0.353 68.387 68.868 -0.213 0.000 0.925 317 T HN 2.254 nan 8.240 nan 0.000 0.498 318 G N -0.054 108.796 108.800 0.084 0.000 2.796 318 G HA2 0.294 4.254 3.960 -0.000 0.000 0.571 318 G HA3 0.294 4.254 3.960 -0.000 0.000 0.571 318 G C 0.003 174.965 174.900 0.104 0.000 1.370 318 G CA -0.574 44.591 45.100 0.109 0.000 0.856 318 G HN 0.882 nan 8.290 nan 0.000 0.538 319 G N -1.467 107.387 108.800 0.090 0.000 2.671 319 G HA2 0.611 4.571 3.960 -0.000 0.000 0.275 319 G HA3 0.611 4.571 3.960 -0.000 0.000 0.275 319 G C 0.381 175.331 174.900 0.083 0.000 1.368 319 G CA 0.488 45.631 45.100 0.071 0.000 1.044 319 G HN 1.864 nan 8.290 nan 0.000 0.543 320 N N -0.715 118.015 118.700 0.050 0.000 2.686 320 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 320 N C 1.218 176.759 175.510 0.051 0.000 1.001 320 N CA 0.456 53.525 53.050 0.032 0.000 0.764 320 N CB -1.029 37.483 38.487 0.041 0.000 0.898 320 N HN 0.438 nan 8.380 nan 0.000 0.544 321 L N -1.091 120.165 121.223 0.056 0.000 2.362 321 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 321 L C 0.955 177.842 176.870 0.028 0.000 1.134 321 L CA 1.205 56.114 54.840 0.115 0.000 0.807 321 L CB -0.341 41.779 42.059 0.101 0.000 0.927 321 L HN 0.482 nan 8.230 nan 0.000 0.447 322 D N -2.329 117.974 120.400 -0.161 0.000 2.450 322 D HA 0.262 4.902 4.640 -0.000 0.000 0.238 322 D C 0.193 176.305 176.300 -0.312 0.000 1.020 322 D CA -0.804 52.952 54.000 -0.407 0.000 1.010 322 D CB 1.460 41.608 40.800 -1.087 0.000 1.342 322 D HN 0.070 nan 8.370 nan 0.000 0.530 323 c N -0.148 118.276 118.600 -0.294 0.000 2.742 323 c HA 0.411 4.981 4.570 -0.000 0.000 0.283 323 c C 0.863 174.939 174.090 -0.023 0.000 1.451 323 c CA -0.735 55.513 56.329 -0.134 0.000 1.785 323 c CB -1.910 40.541 42.510 -0.098 0.000 2.664 323 c HN 0.565 nan 8.230 nan 0.000 0.544 324 Y N 2.699 122.960 120.300 -0.064 0.000 2.224 324 Y HA -0.043 4.507 4.550 -0.000 0.000 0.289 324 Y C 1.569 177.428 175.900 -0.069 0.000 1.146 324 Y CA 1.399 59.453 58.100 -0.076 0.000 1.182 324 Y CB -0.925 37.519 38.460 -0.027 0.000 0.983 324 Y HN 0.521 nan 8.280 nan 0.000 0.524 325 N N -0.100 118.656 118.700 0.093 0.000 2.389 325 N HA 0.130 4.870 4.740 -0.000 0.000 0.260 325 N C -0.706 174.798 175.510 -0.010 0.000 1.191 325 N CA -0.104 52.969 53.050 0.038 0.000 0.885 325 N CB 0.232 38.745 38.487 0.044 0.000 1.162 325 N HN 0.255 nan 8.380 nan 0.000 0.512 326 Q N 0.962 120.739 119.800 -0.039 0.000 2.322 326 Q HA 0.265 4.605 4.340 -0.000 0.000 0.265 326 Q C -0.345 175.597 176.000 -0.097 0.000 0.985 326 Q CA -0.744 55.008 55.803 -0.085 0.000 0.849 326 Q CB 2.271 30.936 28.738 -0.122 0.000 1.274 326 Q HN 0.266 nan 8.270 nan 0.000 0.449 327 R N 3.307 123.746 120.500 -0.103 0.000 2.570 327 R HA 0.112 4.452 4.340 -0.000 0.000 0.277 327 R C -2.299 173.903 176.300 -0.164 0.000 1.039 327 R CA -1.139 54.903 56.100 -0.097 0.000 1.065 327 R CB 0.204 30.456 30.300 -0.080 0.000 0.964 327 R HN 0.283 nan 8.270 nan 0.000 0.428 328 P HA -0.055 nan 4.420 nan 0.000 0.267 328 P C 0.016 177.241 177.300 -0.125 0.000 1.200 328 P CA 0.155 63.198 63.100 -0.096 0.000 0.772 328 P CB 0.269 31.971 31.700 0.004 0.000 0.855 329 F N 0.558 120.493 119.950 -0.024 0.000 2.091 329 F HA -0.185 4.341 4.527 -0.000 0.000 0.299 329 F C 1.704 177.497 175.800 -0.013 0.000 1.103 329 F CA 1.645 59.629 58.000 -0.028 0.000 1.228 329 F CB -0.928 38.035 39.000 -0.062 0.000 0.984 329 F HN 0.395 nan 8.300 nan 0.000 0.477 330 N N 0.000 118.809 118.700 0.182 0.000 1.763 330 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 330 N CA 0.000 53.113 53.050 0.105 0.000 0.885 330 N CB 0.000 38.544 38.487 0.095 0.000 1.341 330 N HN 0.000 nan 8.380 nan 0.000 0.667