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 3f7m_1_A DATA FIRST_RESID 104 DATA SEQUENCE ITQQQGATWG LTRISHRARG STAYAYDTSA GAGAcVYVID TGVEDTHPDF DATA SEQUENCE EGRAKQIKSY ASTARDGHGH GTHCAGTIGS KTWGVAKKVS IFGVKVLDDS DATA SEQUENCE GSGSLSNIIA GMDFVASDRQ SRNcPRRTVA SMSLGGGYSA ALNQAAARLQ DATA SEQUENCE SSGVFVAVAA GNDNRDAANT SPASEPTVcT VGATDSNDVR STFSNYGRVV DATA SEQUENCE DIFAPGTSIT STWIGGRTNT ISGTSMATPH IAGLAAYLFG LEGGSAGAMc DATA SEQUENCE GRIQTLSTKN VLTSIPSGTV NYLAFNGAT 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 104 I HA 0.000 nan 4.170 nan 0.000 0.288 104 I C 0.000 175.966 176.117 -0.252 0.000 1.063 104 I CA 0.000 61.188 61.300 -0.186 0.000 1.566 104 I CB 0.000 37.922 38.000 -0.131 0.000 1.214 105 T N 4.802 119.088 114.554 -0.446 0.000 2.940 105 T HA 0.594 4.943 4.350 -0.002 0.000 0.288 105 T C -0.897 173.533 174.700 -0.450 0.000 1.045 105 T CA -0.292 61.548 62.100 -0.434 0.000 1.018 105 T CB 2.298 70.867 68.868 -0.498 0.000 1.151 105 T HN 0.631 nan 8.240 nan 0.000 0.529 106 Q N 2.211 121.863 119.800 -0.246 0.000 2.320 106 Q HA 0.312 4.651 4.340 -0.002 0.000 0.268 106 Q C -1.094 174.903 176.000 -0.005 0.000 1.023 106 Q CA -0.520 55.219 55.803 -0.106 0.000 0.744 106 Q CB 1.380 30.099 28.738 -0.033 0.000 1.246 106 Q HN 0.664 nan 8.270 nan 0.000 0.462 107 Q N 3.723 123.588 119.800 0.108 0.000 2.323 107 Q HA 0.106 4.445 4.340 -0.002 0.000 0.257 107 Q C -0.716 175.358 176.000 0.123 0.000 1.022 107 Q CA -0.392 55.504 55.803 0.155 0.000 0.919 107 Q CB 0.735 29.640 28.738 0.278 0.000 1.220 107 Q HN 0.501 nan 8.270 nan 0.000 0.427 108 Q N 2.054 121.895 119.800 0.069 0.000 2.373 108 Q HA 0.190 4.528 4.340 -0.002 0.000 0.255 108 Q C 0.662 176.693 176.000 0.052 0.000 0.980 108 Q CA 0.818 56.657 55.803 0.059 0.000 0.882 108 Q CB 1.026 29.785 28.738 0.035 0.000 1.249 108 Q HN 0.975 nan 8.270 nan 0.000 0.438 109 G N 0.939 109.776 108.800 0.061 0.000 2.305 109 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.287 109 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.287 109 G C 0.302 175.239 174.900 0.062 0.000 1.036 109 G CA 0.383 45.519 45.100 0.059 0.000 0.887 109 G HN 0.853 nan 8.290 nan 0.000 0.505 110 A N -0.564 122.310 122.820 0.089 0.000 2.332 110 A HA 0.769 5.087 4.320 -0.002 0.000 0.258 110 A C 1.013 178.672 177.584 0.126 0.000 1.087 110 A CA 0.864 52.947 52.037 0.077 0.000 0.802 110 A CB 0.474 19.552 19.000 0.130 0.000 1.042 110 A HN 1.250 nan 8.150 nan 0.000 0.489 111 T N 1.803 116.445 114.554 0.146 0.000 2.932 111 T HA 0.055 4.404 4.350 -0.002 0.000 0.312 111 T C 1.481 176.284 174.700 0.172 0.000 1.071 111 T CA 0.598 62.836 62.100 0.229 0.000 1.128 111 T CB 0.031 69.093 68.868 0.323 0.000 0.984 111 T HN 0.769 nan 8.240 nan 0.000 0.549 112 W N 4.516 125.881 121.300 0.108 0.000 2.305 112 W HA -0.123 4.536 4.660 -0.002 0.000 0.308 112 W C 1.629 178.190 176.519 0.070 0.000 1.226 112 W CA 1.244 58.636 57.345 0.079 0.000 1.253 112 W CB -1.411 28.086 29.460 0.061 0.000 1.146 112 W HN 0.839 nan 8.180 nan 0.000 0.507 113 G N 2.114 110.374 108.800 -0.900 0.000 2.469 113 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.219 113 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.219 113 G C 1.835 176.526 174.900 -0.348 0.000 1.150 113 G CA 1.731 46.240 45.100 -0.985 0.000 0.763 113 G HN 0.362 nan 8.290 nan 0.000 0.561 114 L N 1.002 122.083 121.223 -0.236 0.000 2.093 114 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 114 L C 3.360 180.186 176.870 -0.073 0.000 1.085 114 L CA 1.659 56.251 54.840 -0.414 0.000 0.755 114 L CB -1.010 40.619 42.059 -0.717 0.000 0.904 114 L HN 0.440 nan 8.230 nan 0.000 0.435 115 T N -2.060 112.563 114.554 0.115 0.000 2.746 115 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 115 T C 2.032 176.957 174.700 0.376 0.000 1.039 115 T CA 1.177 63.462 62.100 0.309 0.000 1.142 115 T CB -0.239 68.769 68.868 0.233 0.000 0.866 115 T HN 0.071 nan 8.240 nan 0.000 0.444 116 R N 1.877 122.544 120.500 0.278 0.000 2.081 116 R HA 0.118 4.457 4.340 -0.002 0.000 0.235 116 R C 2.471 178.939 176.300 0.281 0.000 1.131 116 R CA 1.575 57.856 56.100 0.302 0.000 0.960 116 R CB -0.916 29.597 30.300 0.354 0.000 0.856 116 R HN 0.813 nan 8.270 nan 0.000 0.436 117 I N -1.168 119.514 120.570 0.187 0.000 3.291 117 I HA 0.056 4.224 4.170 -0.002 0.000 0.279 117 I C 0.754 177.040 176.117 0.281 0.000 1.294 117 I CA 1.160 62.587 61.300 0.211 0.000 1.428 117 I CB -0.048 38.003 38.000 0.085 0.000 1.070 117 I HN 0.099 nan 8.210 nan 0.000 0.478 118 S N -0.978 114.917 115.700 0.326 0.000 2.593 118 S HA 0.324 4.793 4.470 -0.002 0.000 0.236 118 S C 0.207 174.823 174.600 0.027 0.000 0.991 118 S CA -0.523 57.762 58.200 0.141 0.000 0.963 118 S CB -0.330 62.971 63.200 0.169 0.000 0.865 118 S HN 0.513 nan 8.310 nan 0.000 0.488 119 H N 0.256 119.641 119.070 0.524 0.000 2.996 119 H HA 0.429 4.984 4.556 -0.002 0.000 0.368 119 H C 0.111 175.484 175.328 0.075 0.000 1.185 119 H CA -0.871 55.389 56.048 0.354 0.000 1.160 119 H CB 1.423 31.307 29.762 0.202 0.000 1.820 119 H HN -0.065 nan 8.280 nan 0.000 0.547 120 R N 0.808 121.256 120.500 -0.085 0.000 2.092 120 R HA 0.112 4.451 4.340 -0.002 0.000 0.231 120 R C 0.612 176.869 176.300 -0.071 0.000 1.119 120 R CA 0.636 56.558 56.100 -0.298 0.000 0.970 120 R CB 0.024 30.142 30.300 -0.305 0.000 0.864 120 R HN 0.554 nan 8.270 nan 0.000 0.440 121 A N 0.717 123.554 122.820 0.030 0.000 2.380 121 A HA 0.612 4.931 4.320 -0.002 0.000 0.315 121 A C -0.362 177.258 177.584 0.060 0.000 1.101 121 A CA -0.705 51.351 52.037 0.032 0.000 0.771 121 A CB 1.272 20.279 19.000 0.011 0.000 1.287 121 A HN 0.080 nan 8.150 nan 0.000 0.436 122 R N -0.426 120.096 120.500 0.038 0.000 2.827 122 R HA 0.439 4.777 4.340 -0.002 0.000 0.269 122 R C 1.221 177.519 176.300 -0.004 0.000 1.048 122 R CA 1.348 57.467 56.100 0.032 0.000 1.173 122 R CB 0.239 30.540 30.300 0.003 0.000 1.070 122 R HN 1.553 nan 8.270 nan 0.000 0.498 123 G N -0.380 108.409 108.800 -0.018 0.000 2.380 123 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.197 123 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.197 123 G C 0.112 174.966 174.900 -0.077 0.000 1.001 123 G CA 0.004 45.080 45.100 -0.040 0.000 0.668 123 G HN 0.617 nan 8.290 nan 0.000 0.483 124 S N 0.558 116.159 115.700 -0.165 0.000 2.601 124 S HA 0.560 5.029 4.470 -0.002 0.000 0.271 124 S C 1.545 176.097 174.600 -0.080 0.000 1.305 124 S CA 1.108 59.157 58.200 -0.252 0.000 1.022 124 S CB 1.245 63.935 63.200 -0.850 0.000 0.940 124 S HN 1.073 nan 8.310 nan 0.000 0.525 125 T N 0.771 115.309 114.554 -0.025 0.000 3.044 125 T HA 0.593 4.942 4.350 -0.002 0.000 0.260 125 T C 0.192 174.946 174.700 0.089 0.000 1.019 125 T CA 0.036 62.164 62.100 0.046 0.000 0.921 125 T CB 0.134 69.025 68.868 0.039 0.000 1.053 125 T HN 0.664 nan 8.240 nan 0.000 0.533 126 A N 0.930 123.815 122.820 0.108 0.000 2.384 126 A HA 0.706 5.024 4.320 -0.002 0.000 0.312 126 A C -1.638 176.166 177.584 0.365 0.000 1.113 126 A CA -0.934 51.221 52.037 0.198 0.000 0.779 126 A CB 1.186 20.284 19.000 0.163 0.000 1.307 126 A HN 0.386 nan 8.150 nan 0.000 0.436 127 Y N 1.590 122.006 120.300 0.195 0.000 2.369 127 Y HA 0.598 5.146 4.550 -0.002 0.000 0.337 127 Y C 0.023 176.069 175.900 0.242 0.000 0.961 127 Y CA -1.522 56.708 58.100 0.216 0.000 1.186 127 Y CB 0.714 39.260 38.460 0.143 0.000 1.139 127 Y HN 0.844 nan 8.280 nan 0.000 0.494 128 A N 7.735 130.561 122.820 0.010 0.000 2.274 128 A HA 0.688 5.007 4.320 -0.002 0.000 0.309 128 A C -1.742 175.593 177.584 -0.416 0.000 1.226 128 A CA -0.323 51.581 52.037 -0.221 0.000 0.853 128 A CB -0.098 18.801 19.000 -0.168 0.000 1.146 128 A HN 0.898 nan 8.150 nan 0.000 0.518 129 Y N -0.622 119.356 120.300 -0.537 0.000 2.624 129 Y HA 0.592 5.140 4.550 -0.002 0.000 0.334 129 Y C -0.975 174.854 175.900 -0.119 0.000 1.155 129 Y CA -1.638 56.188 58.100 -0.457 0.000 1.046 129 Y CB 0.518 38.477 38.460 -0.836 0.000 1.316 129 Y HN 0.582 nan 8.280 nan 0.000 0.457 130 D N 1.175 121.728 120.400 0.254 0.000 2.389 130 D HA 0.178 4.817 4.640 -0.002 0.000 0.247 130 D C 1.306 177.699 176.300 0.155 0.000 1.128 130 D CA 0.661 54.726 54.000 0.108 0.000 0.884 130 D CB 1.617 42.465 40.800 0.081 0.000 1.194 130 D HN 0.799 nan 8.370 nan 0.000 0.441 131 T N -0.064 114.479 114.554 -0.017 0.000 2.918 131 T HA -0.245 4.104 4.350 -0.002 0.000 0.271 131 T C 1.857 176.627 174.700 0.116 0.000 1.104 131 T CA 1.317 63.442 62.100 0.041 0.000 1.114 131 T CB -0.580 68.270 68.868 -0.029 0.000 0.855 131 T HN 0.381 nan 8.240 nan 0.000 0.518 132 S N 2.419 118.165 115.700 0.078 0.000 2.400 132 S HA 0.069 4.538 4.470 -0.002 0.000 0.232 132 S C 1.945 176.610 174.600 0.107 0.000 1.025 132 S CA 0.839 59.067 58.200 0.047 0.000 0.993 132 S CB -1.238 61.940 63.200 -0.036 0.000 0.808 132 S HN 1.597 nan 8.310 nan 0.000 0.478 133 A N 0.746 123.705 122.820 0.233 0.000 2.715 133 A HA 0.053 4.371 4.320 -0.002 0.000 0.301 133 A C 1.665 179.363 177.584 0.190 0.000 1.515 133 A CA 1.136 53.343 52.037 0.282 0.000 0.816 133 A CB -2.309 16.826 19.000 0.226 0.000 1.004 133 A HN 2.279 nan 8.150 nan 0.000 0.483 134 G N -3.061 105.830 108.800 0.152 0.000 2.148 134 G HA2 0.131 4.090 3.960 -0.002 0.000 0.254 134 G HA3 0.131 4.090 3.960 -0.002 0.000 0.254 134 G C 0.834 175.785 174.900 0.085 0.000 0.981 134 G CA 1.120 46.293 45.100 0.122 0.000 0.670 134 G HN 2.519 nan 8.290 nan 0.000 0.528 135 A N -0.473 122.386 122.820 0.065 0.000 2.540 135 A HA 0.626 4.945 4.320 -0.002 0.000 0.239 135 A C 2.046 179.654 177.584 0.040 0.000 1.061 135 A CA 1.980 54.044 52.037 0.046 0.000 0.758 135 A CB -0.015 19.008 19.000 0.038 0.000 0.991 135 A HN 2.390 nan 8.150 nan 0.000 0.502 136 G N 0.376 109.198 108.800 0.037 0.000 2.195 136 G HA2 0.175 4.134 3.960 -0.002 0.000 0.246 136 G HA3 0.175 4.134 3.960 -0.002 0.000 0.246 136 G C 0.485 175.411 174.900 0.044 0.000 0.984 136 G CA 0.546 45.665 45.100 0.033 0.000 0.633 136 G HN 2.189 nan 8.290 nan 0.000 0.525 137 A N -1.084 121.779 122.820 0.072 0.000 2.299 137 A HA 0.807 5.126 4.320 -0.002 0.000 0.332 137 A C 0.090 177.745 177.584 0.120 0.000 1.131 137 A CA 0.188 52.290 52.037 0.109 0.000 0.844 137 A CB 1.543 20.660 19.000 0.195 0.000 1.251 137 A HN 1.130 nan 8.150 nan 0.000 0.486 138 c N 0.287 118.990 118.600 0.172 0.000 2.547 138 c HA 0.698 5.266 4.570 -0.002 0.000 0.313 138 c C -0.478 173.763 174.090 0.252 0.000 1.191 138 c CA -0.525 55.925 56.329 0.203 0.000 1.474 138 c CB 0.994 43.715 42.510 0.351 0.000 2.081 138 c HN 0.612 nan 8.230 nan 0.000 0.476 139 V N 2.996 123.000 119.914 0.151 0.000 2.483 139 V HA 0.382 4.500 4.120 -0.002 0.000 0.297 139 V C -1.234 174.953 176.094 0.155 0.000 1.027 139 V CA -0.550 61.871 62.300 0.203 0.000 0.855 139 V CB 1.167 33.067 31.823 0.129 0.000 0.995 139 V HN 0.779 nan 8.190 nan 0.000 0.424 140 Y N 3.158 123.579 120.300 0.202 0.000 2.326 140 Y HA 0.530 5.079 4.550 -0.002 0.000 0.337 140 Y C 0.263 176.241 175.900 0.129 0.000 1.023 140 Y CA -0.653 57.570 58.100 0.205 0.000 1.143 140 Y CB 1.806 40.382 38.460 0.193 0.000 1.183 140 Y HN 0.380 nan 8.280 nan 0.000 0.485 141 V N 6.166 126.211 119.914 0.217 0.000 2.311 141 V HA 0.281 4.400 4.120 -0.002 0.000 0.275 141 V C -0.012 176.171 176.094 0.149 0.000 1.022 141 V CA -0.733 61.651 62.300 0.141 0.000 0.830 141 V CB 0.471 32.332 31.823 0.064 0.000 1.012 141 V HN 0.586 nan 8.190 nan 0.000 0.452 142 I N 5.259 125.910 120.570 0.136 0.000 2.287 142 I HA 0.441 4.609 4.170 -0.002 0.000 0.290 142 I C 0.291 176.452 176.117 0.074 0.000 1.069 142 I CA 0.501 61.865 61.300 0.108 0.000 1.237 142 I CB 0.324 38.376 38.000 0.085 0.000 1.418 142 I HN 0.699 nan 8.210 nan 0.000 0.481 143 D N 2.568 123.006 120.400 0.063 0.000 4.243 143 D HA 0.044 4.682 4.640 -0.002 0.000 0.333 143 D C 0.746 177.052 176.300 0.010 0.000 1.611 143 D CA 0.029 54.058 54.000 0.047 0.000 0.979 143 D CB 1.138 42.010 40.800 0.120 0.000 1.457 143 D HN 0.364 nan 8.370 nan 0.000 0.646 144 T N -0.654 113.900 114.554 -0.000 0.000 3.194 144 T HA 0.489 4.838 4.350 -0.002 0.000 0.251 144 T C 0.945 175.640 174.700 -0.009 0.000 1.132 144 T CA 0.962 63.044 62.100 -0.031 0.000 1.028 144 T CB -0.107 68.718 68.868 -0.073 0.000 0.976 144 T HN 0.821 nan 8.240 nan 0.000 0.535 145 G N -0.005 108.800 108.800 0.007 0.000 2.525 145 G HA2 0.163 4.122 3.960 -0.002 0.000 0.685 145 G HA3 0.163 4.122 3.960 -0.002 0.000 0.685 145 G C -1.273 173.623 174.900 -0.006 0.000 1.290 145 G CA -0.619 44.480 45.100 -0.001 0.000 0.915 145 G HN 0.766 nan 8.290 nan 0.000 0.548 146 V N 0.167 120.068 119.914 -0.023 0.000 2.569 146 V HA 0.520 4.638 4.120 -0.002 0.000 0.301 146 V C 0.376 176.462 176.094 -0.014 0.000 1.044 146 V CA -0.279 61.999 62.300 -0.037 0.000 0.874 146 V CB 1.719 33.458 31.823 -0.140 0.000 1.002 146 V HN 0.960 nan 8.190 nan 0.000 0.424 147 E N 3.291 123.529 120.200 0.064 0.000 1.795 147 E HA 0.009 4.358 4.350 -0.002 0.000 0.261 147 E C 0.540 177.248 176.600 0.181 0.000 1.238 147 E CA -0.278 56.186 56.400 0.106 0.000 1.001 147 E CB 0.367 30.146 29.700 0.131 0.000 1.065 147 E HN 0.841 nan 8.360 nan 0.000 0.418 148 D N 1.965 122.399 120.400 0.056 0.000 2.392 148 D HA -0.165 4.474 4.640 -0.002 0.000 0.228 148 D C 1.213 177.603 176.300 0.150 0.000 1.003 148 D CA 0.972 54.991 54.000 0.031 0.000 0.917 148 D CB -0.022 40.738 40.800 -0.066 0.000 0.890 148 D HN 0.400 nan 8.370 nan 0.000 0.532 149 T N -4.368 110.285 114.554 0.165 0.000 3.086 149 T HA 0.020 4.369 4.350 -0.002 0.000 0.250 149 T C 0.554 175.358 174.700 0.174 0.000 1.074 149 T CA -0.468 61.712 62.100 0.134 0.000 0.988 149 T CB -0.845 68.064 68.868 0.069 0.000 0.988 149 T HN 0.340 nan 8.240 nan 0.000 0.530 150 H N 2.821 122.006 119.070 0.192 0.000 3.004 150 H HA 0.165 4.719 4.556 -0.002 0.000 0.316 150 H C -1.579 173.783 175.328 0.058 0.000 1.014 150 H CA -1.423 54.683 56.048 0.098 0.000 1.454 150 H CB 1.004 30.776 29.762 0.017 0.000 1.472 150 H HN -0.045 nan 8.280 nan 0.000 0.571 151 P HA -0.171 nan 4.420 nan 0.000 0.217 151 P C 0.822 178.211 177.300 0.147 0.000 1.148 151 P CA 1.385 64.541 63.100 0.093 0.000 0.828 151 P CB 0.233 31.933 31.700 -0.001 0.000 0.783 152 D N -2.533 118.026 120.400 0.265 0.000 2.392 152 D HA -0.081 4.557 4.640 -0.002 0.000 0.228 152 D C 0.923 177.138 176.300 -0.141 0.000 1.003 152 D CA 0.566 54.562 54.000 -0.006 0.000 0.917 152 D CB -0.443 40.303 40.800 -0.091 0.000 0.890 152 D HN 0.060 nan 8.370 nan 0.000 0.532 153 F N 0.701 120.702 119.950 0.085 0.000 2.754 153 F HA 0.198 4.724 4.527 -0.002 0.000 0.297 153 F C 0.960 176.761 175.800 0.001 0.000 1.122 153 F CA 0.214 58.219 58.000 0.009 0.000 1.400 153 F CB -0.114 38.884 39.000 -0.003 0.000 1.117 153 F HN -0.090 nan 8.300 nan 0.000 0.587 154 E N -0.484 119.819 120.200 0.173 0.000 2.722 154 E HA -0.277 4.072 4.350 -0.002 0.000 0.265 154 E C 1.438 178.089 176.600 0.085 0.000 1.081 154 E CA 0.315 56.775 56.400 0.100 0.000 0.781 154 E CB -1.809 27.930 29.700 0.067 0.000 1.372 154 E HN 0.572 nan 8.360 nan 0.000 0.423 155 G N -0.128 108.737 108.800 0.109 0.000 2.162 155 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.260 155 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.260 155 G C 0.671 175.567 174.900 -0.005 0.000 0.976 155 G CA 0.610 45.740 45.100 0.051 0.000 0.655 155 G HN 0.387 nan 8.290 nan 0.000 0.533 156 R N 0.094 120.589 120.500 -0.007 0.000 2.310 156 R HA 0.493 4.832 4.340 -0.002 0.000 0.202 156 R C 1.249 177.392 176.300 -0.262 0.000 0.933 156 R CA 0.758 56.796 56.100 -0.102 0.000 1.054 156 R CB 0.346 30.612 30.300 -0.056 0.000 0.985 156 R HN 0.566 nan 8.270 nan 0.000 0.489 157 A N 1.363 124.014 122.820 -0.281 0.000 2.337 157 A HA 0.558 4.877 4.320 -0.002 0.000 0.329 157 A C -0.746 176.646 177.584 -0.321 0.000 1.146 157 A CA -0.557 51.186 52.037 -0.490 0.000 0.800 157 A CB 0.975 19.415 19.000 -0.934 0.000 1.220 157 A HN 0.056 nan 8.150 nan 0.000 0.472 158 K N 1.453 121.667 120.400 -0.311 0.000 2.565 158 K HA 0.297 4.615 4.320 -0.002 0.000 0.249 158 K C -1.307 175.274 176.600 -0.032 0.000 0.958 158 K CA -0.714 55.508 56.287 -0.109 0.000 0.806 158 K CB 2.130 34.633 32.500 0.005 0.000 1.194 158 K HN 0.654 nan 8.250 nan 0.000 0.434 159 Q N 4.137 123.923 119.800 -0.023 0.000 2.361 159 Q HA 0.188 4.526 4.340 -0.002 0.000 0.250 159 Q C 0.221 176.238 176.000 0.028 0.000 1.023 159 Q CA 0.064 55.864 55.803 -0.004 0.000 0.915 159 Q CB 0.353 29.077 28.738 -0.023 0.000 1.238 159 Q HN 0.802 nan 8.270 nan 0.000 0.451 160 I N -0.036 120.575 120.570 0.068 0.000 4.181 160 I HA 0.485 4.654 4.170 -0.002 0.000 0.331 160 I C -0.029 176.058 176.117 -0.050 0.000 1.312 160 I CA -0.351 60.990 61.300 0.069 0.000 1.146 160 I CB 0.477 38.591 38.000 0.190 0.000 1.074 160 I HN 0.283 nan 8.210 nan 0.000 0.402 161 K N 0.937 121.241 120.400 -0.160 0.000 2.557 161 K HA 0.599 4.917 4.320 -0.002 0.000 0.261 161 K C -1.480 174.903 176.600 -0.361 0.000 0.932 161 K CA -0.375 55.658 56.287 -0.423 0.000 0.829 161 K CB 2.269 34.162 32.500 -1.011 0.000 1.358 161 K HN 0.066 nan 8.250 nan 0.000 0.430 162 S N 3.043 118.474 115.700 -0.449 0.000 2.541 162 S HA 0.585 5.053 4.470 -0.002 0.000 0.280 162 S C -1.182 173.146 174.600 -0.454 0.000 1.112 162 S CA -0.411 57.607 58.200 -0.303 0.000 0.925 162 S CB 0.575 63.673 63.200 -0.170 0.000 1.067 162 S HN 0.591 nan 8.310 nan 0.000 0.479 163 Y N 1.641 121.874 120.300 -0.112 0.000 2.527 163 Y HA 0.540 5.089 4.550 -0.002 0.000 0.247 163 Y C 0.934 176.796 175.900 -0.064 0.000 1.138 163 Y CA 0.136 58.182 58.100 -0.089 0.000 1.228 163 Y CB 0.658 39.065 38.460 -0.088 0.000 1.252 163 Y HN 0.771 nan 8.280 nan 0.000 0.531 164 A N -0.118 122.733 122.820 0.052 0.000 2.420 164 A HA 0.461 4.780 4.320 -0.002 0.000 0.291 164 A C 1.575 179.156 177.584 -0.004 0.000 1.228 164 A CA 0.203 52.253 52.037 0.022 0.000 0.933 164 A CB 0.054 19.059 19.000 0.008 0.000 1.428 164 A HN 0.193 nan 8.150 nan 0.000 0.493 165 S N -0.786 114.911 115.700 -0.006 0.000 2.370 165 S HA -0.071 4.398 4.470 -0.002 0.000 0.226 165 S C 0.992 175.580 174.600 -0.019 0.000 1.033 165 S CA 1.716 59.910 58.200 -0.011 0.000 1.011 165 S CB -1.103 62.093 63.200 -0.007 0.000 0.852 165 S HN 1.395 nan 8.310 nan 0.000 0.457 166 T N -2.353 112.189 114.554 -0.020 0.000 2.949 166 T HA 0.841 5.189 4.350 -0.002 0.000 0.287 166 T C 0.633 175.310 174.700 -0.039 0.000 1.034 166 T CA -0.479 61.605 62.100 -0.026 0.000 1.018 166 T CB 1.736 70.593 68.868 -0.018 0.000 1.135 166 T HN 0.248 nan 8.240 nan 0.000 0.532 167 A N 0.283 123.078 122.820 -0.043 0.000 2.303 167 A HA 0.432 4.751 4.320 -0.002 0.000 0.217 167 A C 0.892 178.450 177.584 -0.044 0.000 1.205 167 A CA -0.206 51.797 52.037 -0.057 0.000 0.875 167 A CB -0.264 18.699 19.000 -0.061 0.000 0.910 167 A HN 0.892 nan 8.150 nan 0.000 0.501 168 R N -0.667 119.814 120.500 -0.031 0.000 2.892 168 R HA 0.585 4.924 4.340 -0.002 0.000 0.265 168 R C -1.244 175.043 176.300 -0.022 0.000 1.025 168 R CA -0.679 55.406 56.100 -0.024 0.000 0.982 168 R CB -0.002 30.288 30.300 -0.018 0.000 1.185 168 R HN -0.083 nan 8.270 nan 0.000 0.484 169 D N 0.445 120.831 120.400 -0.023 0.000 2.344 169 D HA 0.219 4.858 4.640 -0.002 0.000 0.253 169 D C 0.352 176.627 176.300 -0.042 0.000 1.255 169 D CA 0.205 54.187 54.000 -0.029 0.000 0.894 169 D CB 0.786 41.562 40.800 -0.040 0.000 1.067 169 D HN 0.771 nan 8.370 nan 0.000 0.492 170 G N 2.817 111.605 108.800 -0.020 0.000 3.337 170 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.246 170 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.246 170 G C 0.939 175.824 174.900 -0.026 0.000 1.131 170 G CA -0.115 44.969 45.100 -0.026 0.000 0.773 170 G HN 0.608 nan 8.290 nan 0.000 0.544 171 H N -0.218 118.764 119.070 -0.148 0.000 2.373 171 H HA 0.205 4.760 4.556 -0.002 0.000 0.290 171 H C 1.874 176.927 175.328 -0.459 0.000 0.989 171 H CA 1.832 57.783 56.048 -0.162 0.000 1.250 171 H CB 0.804 30.517 29.762 -0.083 0.000 1.477 171 H HN 0.337 nan 8.280 nan 0.000 0.551 172 G N 0.499 109.076 108.800 -0.372 0.000 2.316 172 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.203 172 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.203 172 G C 1.274 175.754 174.900 -0.701 0.000 0.999 172 G CA 0.452 44.844 45.100 -1.180 0.000 0.649 172 G HN 0.562 nan 8.290 nan 0.000 0.489 173 H N 1.307 120.306 119.070 -0.118 0.000 2.289 173 H HA -0.122 4.432 4.556 -0.002 0.000 0.296 173 H C 2.746 178.093 175.328 0.032 0.000 1.091 173 H CA 2.997 59.071 56.048 0.044 0.000 1.274 173 H CB -0.680 28.998 29.762 -0.139 0.000 1.364 173 H HN 0.446 nan 8.280 nan 0.000 0.490 174 G N -0.845 108.032 108.800 0.129 0.000 2.422 174 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.218 174 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.218 174 G C 1.801 176.733 174.900 0.054 0.000 1.146 174 G CA 1.235 46.390 45.100 0.093 0.000 0.769 174 G HN 0.431 nan 8.290 nan 0.000 0.547 175 T N -0.427 114.142 114.554 0.024 0.000 2.821 175 T HA -0.082 4.266 4.350 -0.002 0.000 0.267 175 T C 2.008 176.794 174.700 0.144 0.000 1.046 175 T CA 1.087 63.243 62.100 0.093 0.000 1.139 175 T CB -0.317 68.572 68.868 0.035 0.000 0.871 175 T HN 0.401 nan 8.240 nan 0.000 0.454 176 H N 0.263 119.353 119.070 0.034 0.000 2.357 176 H HA -0.065 4.490 4.556 -0.002 0.000 0.301 176 H C 2.288 177.611 175.328 -0.009 0.000 1.082 176 H CA 1.434 57.525 56.048 0.072 0.000 1.342 176 H CB -0.408 29.485 29.762 0.217 0.000 1.389 176 H HN 0.345 nan 8.280 nan 0.000 0.511 177 C N 0.887 120.253 119.300 0.111 0.000 2.429 177 C HA -0.031 4.428 4.460 -0.002 0.000 0.277 177 C C 3.224 178.229 174.990 0.024 0.000 1.262 177 C CA 0.915 59.958 59.018 0.041 0.000 1.733 177 C CB -1.192 26.564 27.740 0.026 0.000 2.010 177 C HN 0.692 nan 8.230 nan 0.000 0.483 178 A N 0.880 123.740 122.820 0.066 0.000 1.933 178 A HA 0.042 4.361 4.320 -0.002 0.000 0.218 178 A C 2.396 180.109 177.584 0.215 0.000 1.175 178 A CA 2.083 54.168 52.037 0.080 0.000 0.628 178 A CB -1.191 17.811 19.000 0.005 0.000 0.814 178 A HN 0.561 nan 8.150 nan 0.000 0.444 179 G N -1.348 107.568 108.800 0.192 0.000 2.422 179 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.218 179 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.218 179 G C 1.532 176.403 174.900 -0.048 0.000 1.146 179 G CA 1.580 46.701 45.100 0.036 0.000 0.769 179 G HN 0.428 nan 8.290 nan 0.000 0.547 180 T N 0.939 115.403 114.554 -0.149 0.000 2.951 180 T HA 0.062 4.411 4.350 -0.002 0.000 0.268 180 T C 2.342 176.912 174.700 -0.217 0.000 1.073 180 T CA 0.475 62.418 62.100 -0.262 0.000 1.134 180 T CB -0.051 68.582 68.868 -0.392 0.000 0.884 180 T HN 0.237 nan 8.240 nan 0.000 0.479 181 I N 0.307 120.818 120.570 -0.098 0.000 2.193 181 I HA 0.028 4.197 4.170 -0.002 0.000 0.240 181 I C 2.031 178.135 176.117 -0.023 0.000 1.084 181 I CA 1.287 62.557 61.300 -0.049 0.000 1.365 181 I CB 0.046 38.046 38.000 0.000 0.000 1.064 181 I HN 0.344 nan 8.210 nan 0.000 0.410 182 G N 0.112 108.931 108.800 0.032 0.000 5.432 182 G HA2 0.136 4.095 3.960 -0.002 0.000 0.221 182 G HA3 0.136 4.095 3.960 -0.002 0.000 0.221 182 G C -0.025 174.941 174.900 0.109 0.000 0.809 182 G CA -0.033 45.094 45.100 0.045 0.000 0.700 182 G HN 0.274 nan 8.290 nan 0.000 0.367 183 S N -0.383 115.371 115.700 0.089 0.000 2.592 183 S HA 0.298 4.767 4.470 -0.002 0.000 0.271 183 S C 1.401 175.955 174.600 -0.077 0.000 1.326 183 S CA -0.069 58.119 58.200 -0.020 0.000 1.024 183 S CB 2.430 65.504 63.200 -0.210 0.000 0.921 183 S HN 0.300 nan 8.310 nan 0.000 0.527 184 K N 1.214 121.556 120.400 -0.097 0.000 2.063 184 K HA -0.143 4.175 4.320 -0.002 0.000 0.208 184 K C 1.658 178.132 176.600 -0.211 0.000 1.048 184 K CA 2.015 58.236 56.287 -0.110 0.000 0.928 184 K CB -0.706 31.747 32.500 -0.078 0.000 0.713 184 K HN 0.780 nan 8.250 nan 0.000 0.442 185 T N -0.988 113.336 114.554 -0.383 0.000 2.939 185 T HA -0.029 4.320 4.350 -0.002 0.000 0.254 185 T C 0.727 174.930 174.700 -0.829 0.000 1.041 185 T CA 1.097 62.761 62.100 -0.726 0.000 1.142 185 T CB -0.124 68.033 68.868 -1.184 0.000 0.874 185 T HN 0.456 nan 8.240 nan 0.000 0.452 186 W N 1.663 122.862 121.300 -0.168 0.000 3.127 186 W HA 0.578 5.236 4.660 -0.002 0.000 0.344 186 W C 1.032 177.392 176.519 -0.264 0.000 1.151 186 W CA -1.022 56.196 57.345 -0.212 0.000 1.765 186 W CB -0.000 29.310 29.460 -0.250 0.000 1.085 186 W HN 0.119 nan 8.180 nan 0.000 0.596 187 G N 0.334 109.072 108.800 -0.103 0.000 2.451 187 G HA2 0.359 4.317 3.960 -0.002 0.000 0.303 187 G HA3 0.359 4.317 3.960 -0.002 0.000 0.303 187 G C 0.364 175.132 174.900 -0.219 0.000 1.166 187 G CA -0.462 44.553 45.100 -0.141 0.000 0.884 187 G HN -0.092 nan 8.290 nan 0.000 0.514 188 V N 1.136 120.922 119.914 -0.213 0.000 2.379 188 V HA 0.146 4.264 4.120 -0.002 0.000 0.243 188 V C 1.907 177.954 176.094 -0.077 0.000 1.035 188 V CA 1.863 64.049 62.300 -0.190 0.000 1.035 188 V CB -0.221 31.509 31.823 -0.154 0.000 0.673 188 V HN 0.805 nan 8.190 nan 0.000 0.457 189 A N -0.115 122.687 122.820 -0.030 0.000 2.690 189 A HA 0.371 4.690 4.320 -0.002 0.000 0.342 189 A C 0.928 178.515 177.584 0.005 0.000 1.410 189 A CA -0.425 51.639 52.037 0.045 0.000 0.958 189 A CB -0.002 19.063 19.000 0.107 0.000 1.153 189 A HN 0.415 nan 8.150 nan 0.000 0.497 190 K N 0.612 120.981 120.400 -0.052 0.000 2.515 190 K HA -0.058 4.261 4.320 -0.002 0.000 0.196 190 K C 0.690 177.302 176.600 0.020 0.000 1.038 190 K CA 1.018 57.283 56.287 -0.037 0.000 0.967 190 K CB 0.114 32.559 32.500 -0.092 0.000 0.780 190 K HN 0.554 nan 8.250 nan 0.000 0.483 191 K N 0.451 120.877 120.400 0.042 0.000 2.469 191 K HA 0.128 4.447 4.320 -0.002 0.000 0.204 191 K C -0.183 176.433 176.600 0.028 0.000 1.047 191 K CA -0.162 56.150 56.287 0.042 0.000 1.072 191 K CB 1.339 33.874 32.500 0.059 0.000 0.863 191 K HN -0.104 nan 8.250 nan 0.000 0.530 192 V N 1.184 121.114 119.914 0.026 0.000 3.003 192 V HA 0.123 4.242 4.120 -0.002 0.000 0.305 192 V C -0.142 175.913 176.094 -0.065 0.000 1.078 192 V CA 0.048 62.353 62.300 0.009 0.000 1.083 192 V CB 1.659 33.502 31.823 0.034 0.000 1.039 192 V HN 0.135 nan 8.190 nan 0.000 0.481 193 S N 5.396 121.025 115.700 -0.118 0.000 2.508 193 S HA 0.626 5.094 4.470 -0.002 0.000 0.284 193 S C -0.449 173.858 174.600 -0.487 0.000 1.192 193 S CA -0.306 57.707 58.200 -0.313 0.000 1.070 193 S CB 0.847 63.864 63.200 -0.305 0.000 1.004 193 S HN 0.521 nan 8.310 nan 0.000 0.493 194 I N 2.979 123.144 120.570 -0.676 0.000 2.474 194 I HA 0.491 4.659 4.170 -0.002 0.000 0.294 194 I C -1.310 174.258 176.117 -0.914 0.000 1.005 194 I CA -0.585 60.334 61.300 -0.635 0.000 1.113 194 I CB 1.401 39.114 38.000 -0.478 0.000 1.289 194 I HN 0.454 nan 8.210 nan 0.000 0.436 195 F N 2.856 122.595 119.950 -0.352 0.000 2.493 195 F HA 0.578 5.104 4.527 -0.001 0.000 0.329 195 F C 0.663 176.365 175.800 -0.163 0.000 1.126 195 F CA -0.833 56.962 58.000 -0.342 0.000 0.937 195 F CB 2.026 40.601 39.000 -0.708 0.000 1.146 195 F HN 0.377 nan 8.300 nan 0.000 0.442 196 G N 2.146 110.984 108.800 0.064 0.000 2.322 196 G HA2 0.546 4.505 3.960 -0.002 0.000 0.309 196 G HA3 0.546 4.505 3.960 -0.002 0.000 0.309 196 G C -1.396 173.572 174.900 0.114 0.000 1.121 196 G CA -0.535 44.599 45.100 0.058 0.000 0.886 196 G HN 0.460 nan 8.290 nan 0.000 0.447 197 V N 3.050 123.048 119.914 0.140 0.000 2.376 197 V HA 0.326 4.445 4.120 -0.002 0.000 0.287 197 V C 0.210 176.349 176.094 0.075 0.000 1.015 197 V CA -1.011 61.359 62.300 0.116 0.000 0.834 197 V CB 1.414 33.380 31.823 0.239 0.000 1.001 197 V HN 0.762 nan 8.190 nan 0.000 0.428 198 K N 3.591 124.006 120.400 0.025 0.000 2.284 198 K HA 0.411 4.730 4.320 -0.002 0.000 0.287 198 K C 0.574 177.218 176.600 0.073 0.000 1.081 198 K CA -0.219 56.084 56.287 0.025 0.000 0.910 198 K CB 1.239 33.731 32.500 -0.014 0.000 1.088 198 K HN 0.646 nan 8.250 nan 0.000 0.478 199 V N 2.392 122.339 119.914 0.055 0.000 3.604 199 V HA 0.301 4.420 4.120 -0.002 0.000 0.277 199 V C 0.038 176.132 176.094 -0.000 0.000 1.399 199 V CA -0.331 61.998 62.300 0.047 0.000 1.034 199 V CB -0.098 31.726 31.823 0.001 0.000 0.824 199 V HN 0.472 nan 8.190 nan 0.000 0.439 200 L N 2.589 123.799 121.223 -0.022 0.000 2.329 200 L HA 0.609 4.948 4.340 -0.002 0.000 0.279 200 L C -0.181 176.663 176.870 -0.043 0.000 1.014 200 L CA -0.820 53.987 54.840 -0.054 0.000 0.814 200 L CB 1.762 43.756 42.059 -0.108 0.000 1.257 200 L HN 0.301 nan 8.230 nan 0.000 0.424 201 D N -0.190 120.188 120.400 -0.037 0.000 2.393 201 D HA -0.021 4.618 4.640 -0.002 0.000 0.246 201 D C 0.376 176.667 176.300 -0.015 0.000 1.275 201 D CA -0.417 53.571 54.000 -0.019 0.000 0.979 201 D CB 0.594 41.388 40.800 -0.010 0.000 1.101 201 D HN 0.378 nan 8.370 nan 0.000 0.505 202 D N -1.266 119.144 120.400 0.016 0.000 2.351 202 D HA -0.124 4.514 4.640 -0.002 0.000 0.216 202 D C 1.769 178.150 176.300 0.135 0.000 0.968 202 D CA 1.172 55.213 54.000 0.068 0.000 0.899 202 D CB -0.264 40.567 40.800 0.053 0.000 0.907 202 D HN 0.470 nan 8.370 nan 0.000 0.514 203 S N -1.007 114.735 115.700 0.071 0.000 2.446 203 S HA 0.165 4.633 4.470 -0.002 0.000 0.225 203 S C 1.795 176.422 174.600 0.044 0.000 1.016 203 S CA 0.973 59.227 58.200 0.090 0.000 0.943 203 S CB 0.488 63.709 63.200 0.036 0.000 0.786 203 S HN 0.280 nan 8.310 nan 0.000 0.508 204 G N 0.674 109.427 108.800 -0.077 0.000 2.205 204 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.180 204 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.180 204 G C 0.051 174.852 174.900 -0.166 0.000 1.004 204 G CA 0.019 44.984 45.100 -0.226 0.000 0.670 204 G HN 1.319 nan 8.290 nan 0.000 0.496 205 S N -0.618 115.026 115.700 -0.095 0.000 2.621 205 S HA 0.952 5.421 4.470 -0.002 0.000 0.302 205 S C 0.078 174.641 174.600 -0.062 0.000 1.093 205 S CA 0.028 58.182 58.200 -0.076 0.000 1.017 205 S CB 2.801 65.971 63.200 -0.050 0.000 1.077 205 S HN 1.848 nan 8.310 nan 0.000 0.517 206 G N 0.367 109.132 108.800 -0.058 0.000 2.698 206 G HA2 0.557 4.516 3.960 -0.002 0.000 0.293 206 G HA3 0.557 4.516 3.960 -0.002 0.000 0.293 206 G C -0.696 174.175 174.900 -0.048 0.000 1.437 206 G CA -0.446 44.625 45.100 -0.047 0.000 0.852 206 G HN 1.220 nan 8.290 nan 0.000 0.499 207 S N 0.052 115.726 115.700 -0.043 0.000 2.603 207 S HA 0.301 4.770 4.470 -0.002 0.000 0.268 207 S C 1.492 176.054 174.600 -0.064 0.000 1.317 207 S CA -0.267 57.904 58.200 -0.047 0.000 1.012 207 S CB 1.475 64.652 63.200 -0.038 0.000 0.926 207 S HN 1.229 nan 8.310 nan 0.000 0.539 208 L N 2.377 123.562 121.223 -0.064 0.000 2.042 208 L HA -0.082 4.257 4.340 -0.002 0.000 0.210 208 L C 2.589 179.405 176.870 -0.090 0.000 1.076 208 L CA 2.646 57.441 54.840 -0.077 0.000 0.749 208 L CB -1.600 40.417 42.059 -0.071 0.000 0.893 208 L HN 1.005 nan 8.230 nan 0.000 0.432 209 S N -0.597 115.054 115.700 -0.082 0.000 2.370 209 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 209 S C 1.834 176.345 174.600 -0.148 0.000 1.033 209 S CA 1.416 59.559 58.200 -0.096 0.000 1.011 209 S CB -0.963 62.197 63.200 -0.067 0.000 0.852 209 S HN 0.615 nan 8.310 nan 0.000 0.457 210 N N 1.709 120.325 118.700 -0.140 0.000 2.270 210 N HA 0.161 4.900 4.740 -0.002 0.000 0.181 210 N C 1.772 177.130 175.510 -0.254 0.000 1.016 210 N CA 1.195 54.116 53.050 -0.214 0.000 0.870 210 N CB -0.408 38.030 38.487 -0.082 0.000 0.979 210 N HN 0.499 nan 8.380 nan 0.000 0.431 211 I N 0.956 121.431 120.570 -0.159 0.000 2.252 211 I HA -0.181 3.987 4.170 -0.002 0.000 0.245 211 I C 1.896 177.922 176.117 -0.152 0.000 1.102 211 I CA 0.657 61.878 61.300 -0.133 0.000 1.385 211 I CB -0.116 37.826 38.000 -0.097 0.000 1.064 211 I HN -0.005 nan 8.210 nan 0.000 0.414 212 I N 1.328 121.805 120.570 -0.155 0.000 2.179 212 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 212 I C 2.873 178.882 176.117 -0.179 0.000 1.088 212 I CA 1.730 62.945 61.300 -0.141 0.000 1.357 212 I CB -1.574 36.353 38.000 -0.121 0.000 1.051 212 I HN 0.171 nan 8.210 nan 0.000 0.409 213 A N 0.845 123.491 122.820 -0.290 0.000 2.019 213 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 213 A C 2.476 179.798 177.584 -0.438 0.000 1.164 213 A CA 1.750 53.537 52.037 -0.418 0.000 0.644 213 A CB -1.224 17.358 19.000 -0.696 0.000 0.805 213 A HN 0.456 nan 8.150 nan 0.000 0.449 214 G N -0.839 107.720 108.800 -0.401 0.000 2.408 214 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.217 214 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.217 214 G C 1.618 176.547 174.900 0.048 0.000 1.150 214 G CA 1.022 46.059 45.100 -0.104 0.000 0.776 214 G HN 0.465 nan 8.290 nan 0.000 0.542 215 M N 0.695 120.275 119.600 -0.034 0.000 2.077 215 M HA -0.022 4.456 4.480 -0.002 0.000 0.261 215 M C 2.022 178.301 176.300 -0.035 0.000 1.070 215 M CA 1.357 56.639 55.300 -0.030 0.000 1.125 215 M CB -0.302 32.262 32.600 -0.059 0.000 1.339 215 M HN 0.070 nan 8.290 nan 0.000 0.409 216 D N -0.049 120.329 120.400 -0.036 0.000 2.219 216 D HA -0.141 4.498 4.640 -0.002 0.000 0.205 216 D C 1.675 177.963 176.300 -0.020 0.000 0.970 216 D CA 1.063 55.038 54.000 -0.041 0.000 0.851 216 D CB -0.296 40.483 40.800 -0.035 0.000 0.943 216 D HN 0.306 nan 8.370 nan 0.000 0.488 217 F N 1.547 121.460 119.950 -0.061 0.000 2.171 217 F HA -0.199 4.327 4.527 -0.001 0.000 0.300 217 F C 2.099 177.833 175.800 -0.110 0.000 1.090 217 F CA 0.943 58.937 58.000 -0.010 0.000 1.293 217 F CB -0.064 39.020 39.000 0.140 0.000 1.013 217 F HN -0.240 nan 8.300 nan 0.000 0.486 218 V N 0.676 120.492 119.914 -0.162 0.000 2.358 218 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 218 V C 2.793 178.558 176.094 -0.548 0.000 1.047 218 V CA 1.667 63.640 62.300 -0.544 0.000 1.035 218 V CB -1.553 30.014 31.823 -0.428 0.000 0.658 218 V HN 0.482 nan 8.190 nan 0.000 0.452 219 A N 0.753 123.384 122.820 -0.315 0.000 1.940 219 A HA -0.234 4.084 4.320 -0.002 0.000 0.219 219 A C 2.510 179.942 177.584 -0.254 0.000 1.176 219 A CA 2.612 54.506 52.037 -0.239 0.000 0.631 219 A CB -0.584 18.328 19.000 -0.147 0.000 0.814 219 A HN 0.699 nan 8.150 nan 0.000 0.446 220 S N -0.788 114.730 115.700 -0.304 0.000 2.387 220 S HA -0.078 4.391 4.470 -0.002 0.000 0.221 220 S C 1.646 176.029 174.600 -0.361 0.000 1.041 220 S CA 1.095 59.127 58.200 -0.280 0.000 0.959 220 S CB -0.583 62.479 63.200 -0.231 0.000 0.843 220 S HN 0.502 nan 8.310 nan 0.000 0.488 221 D N 2.569 122.610 120.400 -0.598 0.000 2.123 221 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 221 D C 2.128 178.231 176.300 -0.328 0.000 0.992 221 D CA 1.635 55.295 54.000 -0.567 0.000 0.833 221 D CB -0.168 40.087 40.800 -0.908 0.000 0.954 221 D HN 0.552 nan 8.370 nan 0.000 0.455 222 R N 0.554 120.845 120.500 -0.349 0.000 2.159 222 R HA -0.115 4.224 4.340 -0.002 0.000 0.237 222 R C 2.058 178.290 176.300 -0.114 0.000 1.131 222 R CA 1.395 57.405 56.100 -0.151 0.000 0.982 222 R CB -0.848 29.335 30.300 -0.196 0.000 0.868 222 R HN 0.289 nan 8.270 nan 0.000 0.453 223 Q N 0.149 119.859 119.800 -0.150 0.000 2.170 223 Q HA 0.007 4.345 4.340 -0.002 0.000 0.203 223 Q C 1.035 176.982 176.000 -0.088 0.000 0.976 223 Q CA 1.755 57.493 55.803 -0.108 0.000 0.858 223 Q CB 0.157 28.827 28.738 -0.113 0.000 0.907 223 Q HN 0.462 nan 8.270 nan 0.000 0.433 224 S N -0.289 115.348 115.700 -0.105 0.000 2.556 224 S HA 0.148 4.617 4.470 -0.002 0.000 0.216 224 S C 0.047 174.606 174.600 -0.069 0.000 0.970 224 S CA -0.137 58.014 58.200 -0.082 0.000 0.912 224 S CB 0.355 63.502 63.200 -0.089 0.000 0.790 224 S HN 0.135 nan 8.310 nan 0.000 0.504 225 R N 2.218 122.675 120.500 -0.072 0.000 2.536 225 R HA 0.315 4.653 4.340 -0.002 0.000 0.279 225 R C -0.355 175.947 176.300 0.003 0.000 1.001 225 R CA -0.577 55.495 56.100 -0.046 0.000 1.027 225 R CB 0.252 30.492 30.300 -0.100 0.000 1.096 225 R HN 0.058 nan 8.270 nan 0.000 0.502 226 N N 0.690 119.411 118.700 0.035 0.000 2.482 226 N HA 0.071 4.810 4.740 -0.002 0.000 0.242 226 N C -1.169 174.376 175.510 0.060 0.000 1.100 226 N CA -0.122 52.949 53.050 0.035 0.000 0.946 226 N CB 0.160 38.668 38.487 0.035 0.000 1.227 226 N HN 0.395 nan 8.380 nan 0.000 0.508 227 c N 6.434 125.059 118.600 0.041 0.000 3.414 227 c HA 0.308 4.877 4.570 -0.002 0.000 0.208 227 c C -0.782 173.302 174.090 -0.009 0.000 1.422 227 c CA -0.995 55.362 56.329 0.047 0.000 1.437 227 c CB 0.603 43.164 42.510 0.085 0.000 1.850 227 c HN 0.657 nan 8.230 nan 0.000 0.481 228 P HA -0.192 nan 4.420 nan 0.000 0.216 228 P C 1.398 178.657 177.300 -0.068 0.000 1.150 228 P CA 1.586 64.666 63.100 -0.034 0.000 0.843 228 P CB 0.252 31.942 31.700 -0.016 0.000 0.787 229 R N -0.859 119.603 120.500 -0.064 0.000 2.153 229 R HA 0.150 4.489 4.340 -0.002 0.000 0.218 229 R C 1.098 177.198 176.300 -0.332 0.000 1.072 229 R CA 0.389 56.431 56.100 -0.097 0.000 0.990 229 R CB -0.737 29.569 30.300 0.009 0.000 0.889 229 R HN 0.212 nan 8.270 nan 0.000 0.452 230 R N -2.142 118.156 120.500 -0.337 0.000 4.057 230 R HA -0.028 4.311 4.340 -0.002 0.000 0.227 230 R C -1.746 174.420 176.300 -0.222 0.000 0.848 230 R CA 0.196 55.950 56.100 -0.577 0.000 0.740 230 R CB -0.578 28.628 30.300 -1.823 0.000 1.417 230 R HN 0.044 nan 8.270 nan 0.000 0.471 231 T N 0.778 115.267 114.554 -0.107 0.000 2.876 231 T HA 0.729 5.077 4.350 -0.002 0.000 0.289 231 T C -1.071 173.831 174.700 0.337 0.000 1.014 231 T CA -0.615 61.589 62.100 0.173 0.000 0.986 231 T CB 1.787 70.747 68.868 0.154 0.000 1.021 231 T HN 0.278 nan 8.240 nan 0.000 0.458 232 V N 1.641 121.801 119.914 0.410 0.000 2.769 232 V HA 0.882 5.001 4.120 -0.002 0.000 0.312 232 V C -0.324 175.969 176.094 0.332 0.000 1.061 232 V CA -1.003 61.553 62.300 0.427 0.000 0.931 232 V CB 1.872 33.960 31.823 0.441 0.000 1.010 232 V HN 1.090 nan 8.190 nan 0.000 0.433 233 A N 2.197 125.140 122.820 0.206 0.000 2.319 233 A HA 0.757 5.076 4.320 -0.002 0.000 0.310 233 A C -0.353 177.282 177.584 0.085 0.000 1.152 233 A CA -0.436 51.688 52.037 0.146 0.000 0.783 233 A CB 1.578 20.602 19.000 0.040 0.000 1.184 233 A HN 0.711 nan 8.150 nan 0.000 0.474 234 S N 2.916 118.686 115.700 0.117 0.000 2.474 234 S HA 0.608 5.077 4.470 -0.002 0.000 0.321 234 S C -0.412 174.228 174.600 0.066 0.000 1.080 234 S CA -0.436 57.811 58.200 0.079 0.000 1.106 234 S CB -0.110 63.149 63.200 0.098 0.000 0.984 234 S HN 0.599 nan 8.310 nan 0.000 0.464 235 M N 4.210 123.830 119.600 0.032 0.000 2.131 235 M HA 0.260 4.739 4.480 -0.002 0.000 0.345 235 M C -0.200 176.124 176.300 0.041 0.000 1.060 235 M CA -0.268 55.050 55.300 0.030 0.000 1.011 235 M CB 1.315 33.912 32.600 -0.005 0.000 1.328 235 M HN 0.412 nan 8.290 nan 0.000 0.396 236 S N 3.637 119.386 115.700 0.082 0.000 3.965 236 S HA 0.476 4.945 4.470 -0.002 0.000 0.195 236 S C -0.650 174.011 174.600 0.103 0.000 1.449 236 S CA -0.434 57.841 58.200 0.126 0.000 0.965 236 S CB -0.447 62.877 63.200 0.206 0.000 1.459 236 S HN 0.529 nan 8.310 nan 0.000 0.476 237 L N 0.585 121.824 121.223 0.028 0.000 2.506 237 L HA 0.835 5.174 4.340 -0.002 0.000 0.257 237 L C -0.774 176.080 176.870 -0.027 0.000 0.964 237 L CA 0.039 54.863 54.840 -0.028 0.000 0.836 237 L CB 1.773 43.802 42.059 -0.051 0.000 1.384 237 L HN 0.271 nan 8.230 nan 0.000 0.410 238 G N 1.931 110.708 108.800 -0.038 0.000 1.980 238 G HA2 0.541 4.500 3.960 -0.002 0.000 0.298 238 G HA3 0.541 4.500 3.960 -0.002 0.000 0.298 238 G C -0.737 174.144 174.900 -0.032 0.000 1.505 238 G CA 0.064 45.145 45.100 -0.031 0.000 1.158 238 G HN 0.982 nan 8.290 nan 0.000 0.557 239 G N 0.400 109.176 108.800 -0.040 0.000 2.736 239 G HA2 0.796 4.755 3.960 -0.002 0.000 0.229 239 G HA3 0.796 4.755 3.960 -0.002 0.000 0.229 239 G C 0.790 175.680 174.900 -0.017 0.000 1.380 239 G CA -0.021 45.059 45.100 -0.032 0.000 1.040 239 G HN 0.993 nan 8.290 nan 0.000 0.568 240 G N -1.920 106.876 108.800 -0.007 0.000 2.699 240 G HA2 0.334 4.293 3.960 -0.002 0.000 0.246 240 G HA3 0.334 4.293 3.960 -0.002 0.000 0.246 240 G C -0.372 174.548 174.900 0.033 0.000 1.219 240 G CA -0.319 44.797 45.100 0.027 0.000 0.866 240 G HN 0.575 nan 8.290 nan 0.000 0.572 241 Y N 0.276 120.561 120.300 -0.026 0.000 2.811 241 Y HA 0.295 4.843 4.550 -0.002 0.000 0.334 241 Y C 0.594 176.479 175.900 -0.024 0.000 1.247 241 Y CA 0.983 59.068 58.100 -0.025 0.000 1.526 241 Y CB 0.584 39.030 38.460 -0.022 0.000 1.284 241 Y HN 0.458 nan 8.280 nan 0.000 0.586 242 S N 5.016 120.189 115.700 -0.880 0.000 2.689 242 S HA 0.587 5.056 4.470 -0.002 0.000 0.274 242 S C 0.270 174.437 174.600 -0.721 0.000 1.176 242 S CA -0.248 57.589 58.200 -0.606 0.000 1.014 242 S CB 0.614 63.642 63.200 -0.287 0.000 1.071 242 S HN 1.066 nan 8.310 nan 0.000 0.478 243 A N 4.653 127.149 122.820 -0.540 0.000 1.902 243 A HA 0.171 4.490 4.320 -0.002 0.000 0.217 243 A C 2.309 179.783 177.584 -0.183 0.000 1.181 243 A CA 1.993 53.863 52.037 -0.278 0.000 0.623 243 A CB -1.204 17.765 19.000 -0.052 0.000 0.818 243 A HN 1.375 nan 8.150 nan 0.000 0.443 244 A N -0.210 122.516 122.820 -0.157 0.000 1.883 244 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 244 A C 2.194 179.702 177.584 -0.126 0.000 1.186 244 A CA 1.573 53.541 52.037 -0.115 0.000 0.624 244 A CB -0.624 18.318 19.000 -0.097 0.000 0.822 244 A HN 0.479 nan 8.150 nan 0.000 0.444 245 L N -0.548 120.579 121.223 -0.160 0.000 2.046 245 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 245 L C 2.425 179.215 176.870 -0.132 0.000 1.077 245 L CA 1.664 56.418 54.840 -0.143 0.000 0.747 245 L CB -0.692 41.274 42.059 -0.155 0.000 0.896 245 L HN 0.533 nan 8.230 nan 0.000 0.432 246 N N -0.642 117.959 118.700 -0.164 0.000 2.120 246 N HA -0.222 4.517 4.740 -0.002 0.000 0.188 246 N C 1.813 177.277 175.510 -0.076 0.000 1.024 246 N CA 1.074 54.055 53.050 -0.115 0.000 0.852 246 N CB -0.036 38.381 38.487 -0.117 0.000 1.003 246 N HN 0.458 nan 8.380 nan 0.000 0.424 247 Q N 0.712 120.466 119.800 -0.077 0.000 2.084 247 Q HA -0.064 4.274 4.340 -0.002 0.000 0.202 247 Q C 2.256 178.222 176.000 -0.055 0.000 0.978 247 Q CA 1.360 57.131 55.803 -0.053 0.000 0.844 247 Q CB -0.105 28.604 28.738 -0.049 0.000 0.898 247 Q HN 0.372 nan 8.270 nan 0.000 0.426 248 A N 1.326 124.105 122.820 -0.068 0.000 1.877 248 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 248 A C 2.343 179.889 177.584 -0.064 0.000 1.186 248 A CA 1.647 53.644 52.037 -0.067 0.000 0.620 248 A CB -0.908 18.045 19.000 -0.078 0.000 0.822 248 A HN 0.396 nan 8.150 nan 0.000 0.443 249 A N -0.177 122.603 122.820 -0.068 0.000 1.902 249 A HA 0.140 4.459 4.320 -0.002 0.000 0.217 249 A C 2.500 180.051 177.584 -0.055 0.000 1.181 249 A CA 2.165 54.163 52.037 -0.065 0.000 0.623 249 A CB -1.007 17.951 19.000 -0.070 0.000 0.818 249 A HN 1.080 nan 8.150 nan 0.000 0.443 250 A N -0.276 122.517 122.820 -0.045 0.000 1.902 250 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 250 A C 2.254 179.821 177.584 -0.029 0.000 1.181 250 A CA 1.483 53.502 52.037 -0.030 0.000 0.623 250 A CB -0.464 18.523 19.000 -0.021 0.000 0.818 250 A HN 0.549 nan 8.150 nan 0.000 0.443 251 R N -1.228 119.250 120.500 -0.036 0.000 2.081 251 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 251 R C 2.130 178.405 176.300 -0.042 0.000 1.131 251 R CA 1.434 57.512 56.100 -0.037 0.000 0.960 251 R CB -0.612 29.663 30.300 -0.043 0.000 0.856 251 R HN 0.492 nan 8.270 nan 0.000 0.436 252 L N 1.380 122.572 121.223 -0.052 0.000 2.017 252 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 252 L C 2.428 179.273 176.870 -0.042 0.000 1.073 252 L CA 1.887 56.691 54.840 -0.061 0.000 0.745 252 L CB -0.620 41.397 42.059 -0.071 0.000 0.894 252 L HN 0.060 nan 8.230 nan 0.000 0.432 253 Q N -0.584 119.196 119.800 -0.033 0.000 2.050 253 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 253 Q C 2.227 178.235 176.000 0.014 0.000 0.980 253 Q CA 2.413 58.212 55.803 -0.007 0.000 0.840 253 Q CB -0.495 28.234 28.738 -0.014 0.000 0.898 253 Q HN 0.571 nan 8.270 nan 0.000 0.424 254 S N 0.081 115.781 115.700 0.001 0.000 2.399 254 S HA -0.148 4.320 4.470 -0.002 0.000 0.231 254 S C 1.810 176.409 174.600 -0.002 0.000 1.022 254 S CA 1.112 59.315 58.200 0.005 0.000 0.983 254 S CB -0.507 62.692 63.200 -0.003 0.000 0.803 254 S HN 0.670 nan 8.310 nan 0.000 0.480 255 S N 0.604 116.294 115.700 -0.017 0.000 2.555 255 S HA 0.246 4.715 4.470 -0.002 0.000 0.230 255 S C 1.369 175.955 174.600 -0.023 0.000 0.978 255 S CA 0.776 58.958 58.200 -0.030 0.000 0.934 255 S CB -0.221 62.947 63.200 -0.054 0.000 0.766 255 S HN 0.810 nan 8.310 nan 0.000 0.533 256 G N -0.506 108.295 108.800 0.002 0.000 2.143 256 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.175 256 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.175 256 G C -0.232 174.692 174.900 0.040 0.000 1.004 256 G CA -0.208 44.902 45.100 0.017 0.000 0.671 256 G HN 0.640 nan 8.290 nan 0.000 0.512 257 V N 1.106 121.053 119.914 0.054 0.000 2.459 257 V HA 0.667 4.786 4.120 -0.002 0.000 0.295 257 V C 0.083 176.288 176.094 0.185 0.000 1.029 257 V CA -0.997 61.363 62.300 0.100 0.000 0.874 257 V CB 1.640 33.471 31.823 0.014 0.000 0.985 257 V HN 0.442 nan 8.190 nan 0.000 0.438 258 F N 6.236 126.289 119.950 0.170 0.000 2.445 258 F HA 0.535 5.060 4.527 -0.003 0.000 0.359 258 F C -0.121 175.751 175.800 0.119 0.000 1.101 258 F CA -0.215 57.885 58.000 0.166 0.000 1.177 258 F CB 0.847 39.990 39.000 0.238 0.000 1.110 258 F HN 0.247 nan 8.300 nan 0.000 0.522 259 V N 6.836 126.406 119.914 -0.574 0.000 2.347 259 V HA 0.667 4.786 4.120 -0.002 0.000 0.280 259 V C 0.118 175.784 176.094 -0.713 0.000 1.021 259 V CA -0.667 61.346 62.300 -0.478 0.000 0.847 259 V CB 0.723 32.408 31.823 -0.230 0.000 0.990 259 V HN 0.997 nan 8.190 nan 0.000 0.444 260 A N 5.344 127.863 122.820 -0.501 0.000 2.288 260 A HA 0.878 5.196 4.320 -0.002 0.000 0.320 260 A C -0.394 177.112 177.584 -0.130 0.000 1.217 260 A CA -0.515 51.336 52.037 -0.310 0.000 0.840 260 A CB 1.394 20.334 19.000 -0.100 0.000 1.179 260 A HN 1.353 nan 8.150 nan 0.000 0.504 261 V N -0.104 119.753 119.914 -0.095 0.000 2.823 261 V HA 0.915 5.034 4.120 -0.002 0.000 0.312 261 V C 0.263 176.344 176.094 -0.022 0.000 1.072 261 V CA -0.574 61.697 62.300 -0.049 0.000 0.937 261 V CB 1.217 33.004 31.823 -0.060 0.000 1.013 261 V HN 1.664 nan 8.190 nan 0.000 0.430 262 A N 2.659 125.481 122.820 0.002 0.000 2.477 262 A HA 0.698 5.016 4.320 -0.002 0.000 0.246 262 A C 1.444 179.027 177.584 -0.001 0.000 1.078 262 A CA 0.226 52.275 52.037 0.020 0.000 0.770 262 A CB 0.686 19.716 19.000 0.049 0.000 1.011 262 A HN 2.136 nan 8.150 nan 0.000 0.494 263 A N 2.126 124.941 122.820 -0.009 0.000 2.066 263 A HA 0.459 4.778 4.320 -0.002 0.000 0.218 263 A C 1.437 179.021 177.584 0.000 0.000 1.157 263 A CA 1.475 53.494 52.037 -0.029 0.000 0.670 263 A CB -0.839 18.116 19.000 -0.076 0.000 0.804 263 A HN 2.826 nan 8.150 nan 0.000 0.453 264 G N -1.321 107.503 108.800 0.040 0.000 2.576 264 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.686 264 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.686 264 G C -0.703 174.265 174.900 0.113 0.000 1.242 264 G CA -0.248 44.881 45.100 0.048 0.000 0.819 264 G HN 0.251 nan 8.290 nan 0.000 0.655 265 N N 0.495 119.263 118.700 0.114 0.000 2.458 265 N HA 0.175 4.914 4.740 -0.002 0.000 0.274 265 N C 0.046 175.656 175.510 0.167 0.000 1.242 265 N CA -0.098 53.076 53.050 0.207 0.000 0.904 265 N CB 0.785 39.320 38.487 0.079 0.000 1.206 265 N HN 0.630 nan 8.380 nan 0.000 0.510 266 D N 0.277 120.741 120.400 0.105 0.000 2.349 266 D HA -0.023 4.615 4.640 -0.002 0.000 0.214 266 D C 0.146 176.497 176.300 0.084 0.000 1.063 266 D CA -0.101 53.943 54.000 0.073 0.000 0.847 266 D CB 0.182 40.996 40.800 0.022 0.000 0.933 266 D HN 0.111 nan 8.370 nan 0.000 0.513 267 N N 1.497 120.270 118.700 0.123 0.000 2.725 267 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 267 N C -0.913 174.677 175.510 0.133 0.000 1.031 267 N CA 0.715 53.874 53.050 0.182 0.000 0.720 267 N CB -0.775 37.825 38.487 0.190 0.000 0.930 267 N HN 0.282 nan 8.380 nan 0.000 0.543 268 R N -0.802 119.568 120.500 -0.216 0.000 2.781 268 R HA 0.267 4.605 4.340 -0.002 0.000 0.268 268 R C -1.256 174.464 176.300 -0.966 0.000 1.047 268 R CA -0.933 54.879 56.100 -0.480 0.000 0.925 268 R CB 0.422 30.634 30.300 -0.145 0.000 1.246 268 R HN 0.172 nan 8.270 nan 0.000 0.456 269 D N 0.760 120.742 120.400 -0.696 0.000 2.458 269 D HA 0.032 4.671 4.640 -0.002 0.000 0.243 269 D C 0.422 176.566 176.300 -0.260 0.000 1.146 269 D CA 0.367 54.095 54.000 -0.454 0.000 0.877 269 D CB 1.454 42.166 40.800 -0.148 0.000 1.176 269 D HN 0.617 nan 8.370 nan 0.000 0.461 270 A N 3.691 126.397 122.820 -0.190 0.000 2.239 270 A HA 0.109 4.428 4.320 -0.002 0.000 0.209 270 A C 1.937 179.500 177.584 -0.035 0.000 1.171 270 A CA 1.002 52.983 52.037 -0.094 0.000 0.768 270 A CB -0.202 18.756 19.000 -0.069 0.000 0.790 270 A HN 0.630 nan 8.150 nan 0.000 0.478 271 A N 0.470 123.267 122.820 -0.038 0.000 2.070 271 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 271 A C 1.315 178.912 177.584 0.023 0.000 1.159 271 A CA 1.591 53.623 52.037 -0.007 0.000 0.656 271 A CB -0.432 18.548 19.000 -0.033 0.000 0.800 271 A HN 0.574 nan 8.150 nan 0.000 0.453 272 N N -0.601 118.107 118.700 0.012 0.000 2.279 272 N HA 0.159 4.898 4.740 -0.002 0.000 0.226 272 N C -0.762 174.802 175.510 0.090 0.000 1.126 272 N CA 0.246 53.329 53.050 0.054 0.000 0.846 272 N CB 0.742 39.233 38.487 0.006 0.000 1.050 272 N HN 0.196 nan 8.380 nan 0.000 0.502 273 T N -0.649 113.953 114.554 0.080 0.000 2.876 273 T HA 0.578 4.927 4.350 -0.002 0.000 0.289 273 T C -0.502 174.219 174.700 0.035 0.000 1.014 273 T CA -0.545 61.580 62.100 0.042 0.000 0.986 273 T CB 1.924 70.795 68.868 0.005 0.000 1.021 273 T HN -0.208 nan 8.240 nan 0.000 0.458 274 S N 2.241 117.928 115.700 -0.021 0.000 2.548 274 S HA 0.465 4.934 4.470 -0.002 0.000 0.286 274 S C -2.188 172.370 174.600 -0.070 0.000 1.098 274 S CA -1.256 56.899 58.200 -0.075 0.000 0.930 274 S CB 1.994 65.079 63.200 -0.192 0.000 1.070 274 S HN 0.404 nan 8.310 nan 0.000 0.480 275 P HA 0.139 nan 4.420 nan 0.000 0.242 275 P C 1.006 178.279 177.300 -0.045 0.000 1.197 275 P CA 0.222 63.279 63.100 -0.071 0.000 0.765 275 P CB -0.054 31.604 31.700 -0.070 0.000 0.936 276 A N 0.930 123.731 122.820 -0.032 0.000 1.927 276 A HA -0.254 4.064 4.320 -0.002 0.000 0.220 276 A C 2.236 179.817 177.584 -0.004 0.000 1.185 276 A CA 2.511 54.535 52.037 -0.022 0.000 0.639 276 A CB -1.599 17.390 19.000 -0.018 0.000 0.820 276 A HN 0.383 nan 8.150 nan 0.000 0.451 277 S N -0.443 115.272 115.700 0.026 0.000 2.603 277 S HA 0.040 4.509 4.470 -0.002 0.000 0.229 277 S C 0.590 175.227 174.600 0.061 0.000 0.972 277 S CA 0.616 58.855 58.200 0.066 0.000 0.935 277 S CB -0.255 63.046 63.200 0.169 0.000 0.769 277 S HN 0.530 nan 8.310 nan 0.000 0.536 278 E N 2.946 123.158 120.200 0.021 0.000 2.265 278 E HA 0.263 4.612 4.350 -0.002 0.000 0.272 278 E C -1.845 174.763 176.600 0.013 0.000 1.067 278 E CA -2.504 53.903 56.400 0.013 0.000 0.900 278 E CB 0.825 30.513 29.700 -0.020 0.000 1.017 278 E HN 0.059 nan 8.360 nan 0.000 0.431 279 P HA -0.160 nan 4.420 nan 0.000 0.216 279 P C 1.085 178.400 177.300 0.025 0.000 1.153 279 P CA 1.467 64.584 63.100 0.027 0.000 0.858 279 P CB 0.164 31.883 31.700 0.032 0.000 0.789 280 T N -1.082 113.482 114.554 0.018 0.000 3.035 280 T HA 0.025 4.374 4.350 -0.002 0.000 0.268 280 T C 0.828 175.533 174.700 0.008 0.000 1.109 280 T CA 0.191 62.304 62.100 0.021 0.000 1.119 280 T CB -0.771 68.107 68.868 0.017 0.000 0.900 280 T HN -0.116 nan 8.240 nan 0.000 0.503 281 V N -0.939 118.962 119.914 -0.022 0.000 3.369 281 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 281 V C 0.427 176.486 176.094 -0.060 0.000 1.069 281 V CA -1.469 60.785 62.300 -0.077 0.000 1.042 281 V CB 0.881 32.642 31.823 -0.104 0.000 1.192 281 V HN 0.099 nan 8.190 nan 0.000 0.447 282 c N 1.832 120.348 118.600 -0.139 0.000 2.225 282 c HA 0.616 5.185 4.570 -0.002 0.000 0.323 282 c C 0.669 174.728 174.090 -0.053 0.000 1.164 282 c CA -0.038 56.266 56.329 -0.041 0.000 1.565 282 c CB -0.983 41.537 42.510 0.016 0.000 2.124 282 c HN 1.015 nan 8.230 nan 0.000 0.461 283 T N 5.092 119.628 114.554 -0.029 0.000 2.780 283 T HA 0.372 4.721 4.350 -0.002 0.000 0.294 283 T C -0.087 174.565 174.700 -0.081 0.000 0.949 283 T CA -0.154 61.915 62.100 -0.052 0.000 1.074 283 T CB 0.796 69.634 68.868 -0.050 0.000 0.910 283 T HN 0.492 nan 8.240 nan 0.000 0.501 284 V N 3.334 123.197 119.914 -0.085 0.000 2.384 284 V HA 0.656 4.775 4.120 -0.002 0.000 0.287 284 V C 0.866 176.841 176.094 -0.199 0.000 1.020 284 V CA -0.871 61.356 62.300 -0.121 0.000 0.850 284 V CB 1.431 33.248 31.823 -0.011 0.000 0.987 284 V HN 1.009 nan 8.190 nan 0.000 0.436 285 G N 2.888 111.383 108.800 -0.509 0.000 2.502 285 G HA2 0.726 4.685 3.960 -0.002 0.000 0.305 285 G HA3 0.726 4.685 3.960 -0.002 0.000 0.305 285 G C -0.432 174.441 174.900 -0.046 0.000 1.190 285 G CA -0.144 44.625 45.100 -0.553 0.000 0.933 285 G HN 1.091 nan 8.290 nan 0.000 0.503 286 A N -0.318 122.656 122.820 0.256 0.000 2.356 286 A HA 0.925 5.244 4.320 -0.002 0.000 0.323 286 A C 0.215 177.986 177.584 0.313 0.000 1.119 286 A CA -0.083 52.134 52.037 0.299 0.000 0.790 286 A CB 1.668 20.856 19.000 0.313 0.000 1.273 286 A HN 1.495 nan 8.150 nan 0.000 0.452 287 T N -1.272 113.446 114.554 0.273 0.000 2.883 287 T HA 0.704 5.053 4.350 -0.002 0.000 0.296 287 T C -0.895 173.983 174.700 0.296 0.000 1.117 287 T CA -0.431 61.796 62.100 0.212 0.000 1.006 287 T CB 1.608 70.607 68.868 0.219 0.000 1.191 287 T HN 0.765 nan 8.240 nan 0.000 0.508 288 D N -0.711 119.758 120.400 0.115 0.000 2.442 288 D HA 0.383 5.022 4.640 -0.002 0.000 0.254 288 D C 1.457 177.431 176.300 -0.543 0.000 1.069 288 D CA -0.335 53.630 54.000 -0.058 0.000 1.017 288 D CB 0.851 41.573 40.800 -0.130 0.000 1.172 288 D HN 0.550 nan 8.370 nan 0.000 0.561 289 S N -0.749 114.171 115.700 -1.300 0.000 2.500 289 S HA -0.187 4.282 4.470 -0.002 0.000 0.239 289 S C 0.948 175.213 174.600 -0.558 0.000 0.989 289 S CA 0.686 58.001 58.200 -1.475 0.000 0.951 289 S CB -0.612 61.660 63.200 -1.547 0.000 0.759 289 S HN 0.530 nan 8.310 nan 0.000 0.523 290 N N 1.327 119.811 118.700 -0.361 0.000 2.321 290 N HA 0.159 4.898 4.740 -0.002 0.000 0.242 290 N C -0.950 174.482 175.510 -0.131 0.000 1.141 290 N CA -0.061 52.870 53.050 -0.199 0.000 0.864 290 N CB -0.320 38.068 38.487 -0.165 0.000 1.100 290 N HN 0.060 nan 8.380 nan 0.000 0.510 291 D N -0.533 119.801 120.400 -0.111 0.000 2.772 291 D HA -0.148 4.491 4.640 -0.002 0.000 0.233 291 D C -1.013 175.240 176.300 -0.078 0.000 1.143 291 D CA 0.575 54.543 54.000 -0.053 0.000 0.700 291 D CB -1.295 39.485 40.800 -0.034 0.000 1.076 291 D HN 0.049 nan 8.370 nan 0.000 0.430 292 V N 0.262 120.120 119.914 -0.093 0.000 2.513 292 V HA 0.309 4.428 4.120 -0.002 0.000 0.299 292 V C 1.034 177.063 176.094 -0.107 0.000 1.035 292 V CA -0.980 61.255 62.300 -0.107 0.000 0.889 292 V CB 2.093 33.852 31.823 -0.106 0.000 0.988 292 V HN 0.125 nan 8.190 nan 0.000 0.440 293 R N 2.740 123.153 120.500 -0.145 0.000 2.583 293 R HA 0.071 4.409 4.340 -0.002 0.000 0.274 293 R C 0.233 176.450 176.300 -0.137 0.000 0.998 293 R CA 0.044 56.065 56.100 -0.133 0.000 1.081 293 R CB 0.342 30.542 30.300 -0.167 0.000 0.940 293 R HN 0.785 nan 8.270 nan 0.000 0.413 294 S N 2.320 117.914 115.700 -0.177 0.000 2.552 294 S HA -0.071 4.398 4.470 -0.002 0.000 0.289 294 S C 1.554 175.831 174.600 -0.539 0.000 1.304 294 S CA 0.248 58.155 58.200 -0.488 0.000 1.063 294 S CB 1.261 63.909 63.200 -0.919 0.000 0.848 294 S HN 0.829 nan 8.310 nan 0.000 0.499 295 T N 0.540 114.832 114.554 -0.437 0.000 2.822 295 T HA -0.213 4.136 4.350 -0.002 0.000 0.270 295 T C 1.156 175.788 174.700 -0.113 0.000 1.064 295 T CA 1.658 63.645 62.100 -0.189 0.000 1.131 295 T CB -0.659 68.185 68.868 -0.039 0.000 0.858 295 T HN 0.728 nan 8.240 nan 0.000 0.483 296 F N 0.791 120.802 119.950 0.102 0.000 2.721 296 F HA 0.578 5.104 4.527 -0.002 0.000 0.301 296 F C 0.936 176.810 175.800 0.123 0.000 1.096 296 F CA -1.344 56.716 58.000 0.100 0.000 1.308 296 F CB -0.707 38.340 39.000 0.080 0.000 1.086 296 F HN 0.047 nan 8.300 nan 0.000 0.587 297 S N 2.040 117.705 115.700 -0.058 0.000 2.537 297 S HA 0.117 4.586 4.470 -0.002 0.000 0.286 297 S C 0.339 175.082 174.600 0.237 0.000 1.299 297 S CA -0.515 57.790 58.200 0.175 0.000 1.067 297 S CB -0.181 63.109 63.200 0.151 0.000 0.864 297 S HN 0.308 nan 8.310 nan 0.000 0.494 298 N N 2.309 121.103 118.700 0.155 0.000 2.354 298 N HA 0.417 5.156 4.740 -0.002 0.000 0.246 298 N C -0.291 175.280 175.510 0.101 0.000 1.285 298 N CA 0.087 53.123 53.050 -0.024 0.000 0.925 298 N CB 0.286 38.718 38.487 -0.093 0.000 1.174 298 N HN 0.748 nan 8.380 nan 0.000 0.478 299 Y N -3.094 117.273 120.300 0.111 0.000 3.141 299 Y HA 0.796 5.345 4.550 -0.002 0.000 0.290 299 Y C 0.384 176.335 175.900 0.084 0.000 1.817 299 Y CA -0.957 57.235 58.100 0.153 0.000 1.067 299 Y CB 0.263 38.826 38.460 0.172 0.000 1.645 299 Y HN 0.730 nan 8.280 nan 0.000 0.470 300 G N -0.020 109.002 108.800 0.371 0.000 2.541 300 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.686 300 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.686 300 G C -0.263 174.707 174.900 0.116 0.000 1.286 300 G CA -0.406 44.813 45.100 0.197 0.000 0.894 300 G HN 0.809 nan 8.290 nan 0.000 0.575 301 R N -0.600 119.945 120.500 0.076 0.000 2.152 301 R HA -0.010 4.329 4.340 -0.002 0.000 0.232 301 R C 2.584 178.904 176.300 0.033 0.000 1.117 301 R CA 1.502 57.630 56.100 0.047 0.000 0.981 301 R CB -0.295 30.028 30.300 0.037 0.000 0.870 301 R HN 0.541 nan 8.270 nan 0.000 0.451 302 V N 1.092 121.022 119.914 0.026 0.000 2.970 302 V HA -0.038 4.081 4.120 -0.002 0.000 0.260 302 V C 0.603 176.696 176.094 -0.001 0.000 1.100 302 V CA 0.757 63.066 62.300 0.015 0.000 1.122 302 V CB 0.167 31.996 31.823 0.011 0.000 0.721 302 V HN -0.049 nan 8.190 nan 0.000 0.483 303 V N 1.809 121.716 119.914 -0.011 0.000 2.637 303 V HA 0.113 4.232 4.120 -0.002 0.000 0.296 303 V C 1.027 177.098 176.094 -0.039 0.000 1.046 303 V CA 0.446 62.703 62.300 -0.070 0.000 1.066 303 V CB 1.175 32.915 31.823 -0.138 0.000 0.968 303 V HN 0.494 nan 8.190 nan 0.000 0.483 304 D N 2.705 123.085 120.400 -0.033 0.000 2.380 304 D HA 0.261 4.900 4.640 -0.002 0.000 0.212 304 D C 0.108 176.483 176.300 0.126 0.000 1.021 304 D CA 0.645 54.681 54.000 0.060 0.000 0.884 304 D CB 1.428 42.286 40.800 0.097 0.000 1.001 304 D HN 0.408 nan 8.370 nan 0.000 0.506 305 I N -0.763 119.824 120.570 0.028 0.000 2.882 305 I HA 0.324 4.493 4.170 -0.002 0.000 0.298 305 I C -2.042 174.041 176.117 -0.057 0.000 1.462 305 I CA -0.766 60.619 61.300 0.142 0.000 1.000 305 I CB 1.992 40.105 38.000 0.189 0.000 1.340 305 I HN -0.358 nan 8.210 nan 0.000 0.462 306 F N 4.769 124.805 119.950 0.144 0.000 2.522 306 F HA 0.927 5.453 4.527 -0.002 0.000 0.324 306 F C 0.296 176.158 175.800 0.103 0.000 1.077 306 F CA -0.060 58.008 58.000 0.113 0.000 0.944 306 F CB 2.091 41.150 39.000 0.097 0.000 1.175 306 F HN 0.644 nan 8.300 nan 0.000 0.468 307 A N 2.495 125.451 122.820 0.226 0.000 2.609 307 A HA 0.784 5.103 4.320 -0.002 0.000 0.291 307 A C -3.031 174.547 177.584 -0.011 0.000 1.096 307 A CA -2.036 50.047 52.037 0.078 0.000 0.684 307 A CB 1.361 20.388 19.000 0.045 0.000 1.282 307 A HN 0.417 nan 8.150 nan 0.000 0.412 308 P HA 0.179 nan 4.420 nan 0.000 0.260 308 P C 0.717 177.912 177.300 -0.176 0.000 1.185 308 P CA 1.351 64.184 63.100 -0.445 0.000 0.763 308 P CB 0.622 31.475 31.700 -1.412 0.000 0.776 309 G N 1.888 110.808 108.800 0.201 0.000 3.040 309 G HA2 0.033 3.992 3.960 -0.002 0.000 0.214 309 G HA3 0.033 3.992 3.960 -0.002 0.000 0.214 309 G C -0.072 175.098 174.900 0.450 0.000 1.093 309 G CA 0.126 45.413 45.100 0.312 0.000 0.931 309 G HN 0.407 nan 8.290 nan 0.000 0.632 310 T N 1.341 116.207 114.554 0.519 0.000 2.767 310 T HA 0.461 4.810 4.350 -0.002 0.000 0.288 310 T C 0.574 175.583 174.700 0.515 0.000 0.963 310 T CA 0.584 62.971 62.100 0.479 0.000 1.019 310 T CB 1.312 70.362 68.868 0.303 0.000 0.923 310 T HN 0.503 nan 8.240 nan 0.000 0.468 311 S N 3.184 119.099 115.700 0.358 0.000 3.667 311 S HA -0.122 4.346 4.470 -0.002 0.000 0.405 311 S C -0.071 174.781 174.600 0.421 0.000 0.913 311 S CA -0.216 58.171 58.200 0.312 0.000 1.288 311 S CB -1.338 62.011 63.200 0.248 0.000 0.905 311 S HN 0.525 nan 8.310 nan 0.000 0.550 312 I N 3.218 123.955 120.570 0.278 0.000 2.336 312 I HA 0.350 4.519 4.170 -0.002 0.000 0.292 312 I C 1.039 177.252 176.117 0.160 0.000 0.991 312 I CA -0.117 61.299 61.300 0.193 0.000 1.227 312 I CB 1.334 39.465 38.000 0.218 0.000 1.366 312 I HN 0.313 nan 8.210 nan 0.000 0.466 313 T N 5.013 119.576 114.554 0.015 0.000 2.837 313 T HA 0.560 4.909 4.350 -0.002 0.000 0.285 313 T C 0.178 174.534 174.700 -0.572 0.000 0.984 313 T CA -0.319 61.640 62.100 -0.234 0.000 1.049 313 T CB 1.706 70.389 68.868 -0.309 0.000 0.947 313 T HN 0.715 nan 8.240 nan 0.000 0.472 314 S N 1.051 116.188 115.700 -0.938 0.000 2.703 314 S HA 0.576 5.044 4.470 -0.002 0.000 0.273 314 S C -0.579 173.459 174.600 -0.937 0.000 1.178 314 S CA -0.762 56.759 58.200 -1.133 0.000 0.838 314 S CB 0.619 63.101 63.200 -1.197 0.000 1.178 314 S HN 0.908 nan 8.310 nan 0.000 0.494 315 T N 0.569 114.737 114.554 -0.643 0.000 2.903 315 T HA 0.372 4.721 4.350 -0.002 0.000 0.314 315 T C -0.335 174.405 174.700 0.067 0.000 1.078 315 T CA -0.184 61.672 62.100 -0.406 0.000 1.114 315 T CB 0.289 68.677 68.868 -0.800 0.000 0.987 315 T HN 0.549 nan 8.240 nan 0.000 0.548 316 W N 2.671 123.963 121.300 -0.013 0.000 3.047 316 W HA 0.497 5.156 4.660 -0.002 0.000 0.341 316 W C -0.387 176.231 176.519 0.163 0.000 1.225 316 W CA -1.698 55.697 57.345 0.083 0.000 1.150 316 W CB 1.612 31.100 29.460 0.048 0.000 1.470 316 W HN 0.929 nan 8.180 nan 0.000 0.578 317 I N 0.856 121.240 120.570 -0.310 0.000 2.938 317 I HA 0.458 4.627 4.170 -0.002 0.000 0.285 317 I C 1.066 177.213 176.117 0.050 0.000 1.182 317 I CA 1.189 62.412 61.300 -0.128 0.000 1.388 317 I CB 0.174 38.010 38.000 -0.273 0.000 1.390 317 I HN 0.766 nan 8.210 nan 0.000 0.600 318 G N 2.332 111.151 108.800 0.031 0.000 2.143 318 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.249 318 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.249 318 G C 1.004 175.896 174.900 -0.012 0.000 0.981 318 G CA 0.150 45.267 45.100 0.028 0.000 0.665 318 G HN 2.216 nan 8.290 nan 0.000 0.528 319 G N -1.284 107.471 108.800 -0.075 0.000 2.168 319 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.257 319 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.257 319 G C 0.636 175.414 174.900 -0.204 0.000 0.997 319 G CA 1.577 46.428 45.100 -0.415 0.000 0.708 319 G HN 0.973 nan 8.290 nan 0.000 0.520 320 R N -0.597 119.971 120.500 0.112 0.000 2.748 320 R HA 0.778 5.117 4.340 -0.002 0.000 0.220 320 R C 0.692 177.168 176.300 0.295 0.000 1.404 320 R CA 0.135 56.348 56.100 0.188 0.000 1.039 320 R CB 0.458 30.863 30.300 0.174 0.000 1.904 320 R HN 0.414 nan 8.270 nan 0.000 0.529 321 T N -1.748 112.883 114.554 0.129 0.000 2.887 321 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 321 T C -0.831 173.775 174.700 -0.156 0.000 1.087 321 T CA -0.915 61.148 62.100 -0.061 0.000 1.009 321 T CB 1.914 70.594 68.868 -0.313 0.000 1.203 321 T HN 0.482 nan 8.240 nan 0.000 0.518 322 N N -1.043 117.502 118.700 -0.258 0.000 2.598 322 N HA 0.509 5.247 4.740 -0.002 0.000 0.263 322 N C -1.965 173.406 175.510 -0.231 0.000 1.254 322 N CA -0.417 52.387 53.050 -0.410 0.000 0.863 322 N CB 2.433 40.303 38.487 -1.028 0.000 1.586 322 N HN 0.786 nan 8.380 nan 0.000 0.491 323 T N 2.390 116.796 114.554 -0.245 0.000 2.833 323 T HA 0.664 5.013 4.350 -0.002 0.000 0.297 323 T C -0.124 174.484 174.700 -0.154 0.000 1.015 323 T CA -0.461 61.577 62.100 -0.103 0.000 0.963 323 T CB -0.250 68.581 68.868 -0.063 0.000 0.955 323 T HN 0.471 nan 8.240 nan 0.000 0.449 324 I N -0.851 119.622 120.570 -0.161 0.000 3.343 324 I HA 0.905 5.074 4.170 -0.002 0.000 0.315 324 I C -0.724 175.359 176.117 -0.056 0.000 1.153 324 I CA -1.167 60.022 61.300 -0.186 0.000 0.952 324 I CB 2.419 40.209 38.000 -0.350 0.000 1.287 324 I HN 0.325 nan 8.210 nan 0.000 0.472 325 S N -0.098 115.569 115.700 -0.055 0.000 2.570 325 S HA 0.983 5.452 4.470 -0.002 0.000 0.286 325 S C -0.313 174.167 174.600 -0.201 0.000 1.099 325 S CA -0.352 57.865 58.200 0.029 0.000 0.913 325 S CB 1.815 65.121 63.200 0.177 0.000 1.085 325 S HN 1.349 nan 8.310 nan 0.000 0.480 326 G N 0.292 109.057 108.800 -0.058 0.000 2.347 326 G HA2 0.287 4.245 3.960 -0.002 0.000 0.303 326 G HA3 0.287 4.245 3.960 -0.002 0.000 0.303 326 G C 0.250 175.296 174.900 0.243 0.000 1.481 326 G CA -0.046 44.941 45.100 -0.188 0.000 0.914 326 G HN 0.745 nan 8.290 nan 0.000 0.638 327 T N -1.775 112.939 114.554 0.266 0.000 3.035 327 T HA 0.025 4.374 4.350 -0.002 0.000 0.268 327 T C 2.227 177.022 174.700 0.158 0.000 1.109 327 T CA 2.054 64.297 62.100 0.238 0.000 1.119 327 T CB -0.007 68.971 68.868 0.184 0.000 0.900 327 T HN 0.454 nan 8.240 nan 0.000 0.503 328 S N 1.040 116.822 115.700 0.138 0.000 2.447 328 S HA 0.114 4.582 4.470 -0.002 0.000 0.233 328 S C 1.679 176.339 174.600 0.100 0.000 1.006 328 S CA 0.838 59.120 58.200 0.137 0.000 0.957 328 S CB -0.344 63.001 63.200 0.240 0.000 0.773 328 S HN 0.363 nan 8.310 nan 0.000 0.507 329 M N 0.582 120.257 119.600 0.125 0.000 2.435 329 M HA 0.292 4.771 4.480 -0.002 0.000 0.265 329 M C 2.083 178.547 176.300 0.274 0.000 1.104 329 M CA 0.586 55.987 55.300 0.169 0.000 1.140 329 M CB -0.506 32.207 32.600 0.188 0.000 1.372 329 M HN 0.277 nan 8.290 nan 0.000 0.456 330 A N -0.712 122.258 122.820 0.249 0.000 1.930 330 A HA -0.079 4.239 4.320 -0.002 0.000 0.215 330 A C 2.208 179.926 177.584 0.222 0.000 1.176 330 A CA 1.906 54.092 52.037 0.247 0.000 0.632 330 A CB -1.133 17.968 19.000 0.169 0.000 0.819 330 A HN 0.412 nan 8.150 nan 0.000 0.445 331 T N 1.174 115.819 114.554 0.152 0.000 2.635 331 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 331 T C -0.298 174.469 174.700 0.112 0.000 1.040 331 T CA 1.896 64.063 62.100 0.111 0.000 1.156 331 T CB -1.213 67.703 68.868 0.081 0.000 0.863 331 T HN 0.499 nan 8.240 nan 0.000 0.430 332 P HA -0.095 nan 4.420 nan 0.000 0.225 332 P C 1.126 178.409 177.300 -0.029 0.000 1.148 332 P CA 1.156 64.266 63.100 0.016 0.000 0.779 332 P CB -0.176 31.501 31.700 -0.038 0.000 0.780 333 H N -0.288 118.786 119.070 0.008 0.000 2.357 333 H HA -0.020 4.535 4.556 -0.002 0.000 0.301 333 H C 2.031 177.370 175.328 0.020 0.000 1.082 333 H CA 0.978 57.010 56.048 -0.027 0.000 1.342 333 H CB -0.095 29.636 29.762 -0.052 0.000 1.389 333 H HN 0.076 nan 8.280 nan 0.000 0.511 334 I N 0.711 121.396 120.570 0.191 0.000 2.286 334 I HA -0.126 4.043 4.170 -0.002 0.000 0.245 334 I C 2.764 179.011 176.117 0.217 0.000 1.104 334 I CA 0.825 62.238 61.300 0.188 0.000 1.397 334 I CB -1.291 36.834 38.000 0.208 0.000 1.072 334 I HN 0.084 nan 8.210 nan 0.000 0.417 335 A N 1.076 124.016 122.820 0.200 0.000 1.902 335 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 335 A C 2.493 180.176 177.584 0.165 0.000 1.181 335 A CA 1.929 54.102 52.037 0.227 0.000 0.623 335 A CB -1.316 17.779 19.000 0.158 0.000 0.818 335 A HN 0.419 nan 8.150 nan 0.000 0.443 336 G N -0.460 108.395 108.800 0.092 0.000 2.408 336 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.217 336 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.217 336 G C 1.460 176.408 174.900 0.080 0.000 1.150 336 G CA 1.103 46.239 45.100 0.061 0.000 0.776 336 G HN 0.476 nan 8.290 nan 0.000 0.542 337 L N 1.437 122.699 121.223 0.065 0.000 2.046 337 L HA 0.163 4.502 4.340 -0.002 0.000 0.208 337 L C 2.986 179.866 176.870 0.016 0.000 1.077 337 L CA 2.122 56.999 54.840 0.061 0.000 0.747 337 L CB -0.736 41.349 42.059 0.044 0.000 0.896 337 L HN 0.217 nan 8.230 nan 0.000 0.432 338 A N -0.507 122.255 122.820 -0.097 0.000 1.902 338 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 338 A C 2.453 179.819 177.584 -0.365 0.000 1.181 338 A CA 1.714 53.489 52.037 -0.436 0.000 0.623 338 A CB -1.143 17.491 19.000 -0.609 0.000 0.818 338 A HN 0.570 nan 8.150 nan 0.000 0.443 339 A N -1.414 121.412 122.820 0.010 0.000 1.933 339 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 339 A C 2.134 179.818 177.584 0.166 0.000 1.175 339 A CA 1.689 53.844 52.037 0.197 0.000 0.628 339 A CB -0.807 18.314 19.000 0.202 0.000 0.814 339 A HN 0.761 nan 8.150 nan 0.000 0.444 340 Y N 0.569 120.869 120.300 0.001 0.000 2.145 340 Y HA -0.160 4.389 4.550 -0.002 0.000 0.286 340 Y C 1.936 177.824 175.900 -0.020 0.000 1.145 340 Y CA 1.897 60.000 58.100 0.005 0.000 1.148 340 Y CB -0.333 38.127 38.460 0.001 0.000 0.981 340 Y HN 0.207 nan 8.280 nan 0.000 0.507 341 L N -1.176 119.982 121.223 -0.107 0.000 2.083 341 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 341 L C 2.418 179.203 176.870 -0.142 0.000 1.083 341 L CA 1.418 56.121 54.840 -0.230 0.000 0.752 341 L CB -0.799 41.118 42.059 -0.236 0.000 0.899 341 L HN 0.252 nan 8.230 nan 0.000 0.433 342 F N 0.145 120.037 119.950 -0.097 0.000 2.126 342 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 342 F C 2.434 178.183 175.800 -0.085 0.000 1.096 342 F CA 0.839 58.795 58.000 -0.073 0.000 1.255 342 F CB -0.473 38.510 39.000 -0.027 0.000 0.997 342 F HN 0.130 nan 8.300 nan 0.000 0.479 343 G N -0.935 107.926 108.800 0.102 0.000 2.650 343 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.214 343 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.214 343 G C 1.221 176.065 174.900 -0.095 0.000 1.136 343 G CA 0.416 45.518 45.100 0.005 0.000 0.789 343 G HN 0.255 nan 8.290 nan 0.000 0.536 344 L N -0.077 121.031 121.223 -0.193 0.000 2.435 344 L HA 0.355 4.693 4.340 -0.002 0.000 0.195 344 L C 2.249 179.035 176.870 -0.141 0.000 1.072 344 L CA 1.719 56.415 54.840 -0.240 0.000 0.833 344 L CB 0.026 41.790 42.059 -0.492 0.000 1.081 344 L HN 0.358 nan 8.230 nan 0.000 0.485 345 E N -1.760 118.370 120.200 -0.117 0.000 2.539 345 E HA 0.458 4.806 4.350 -0.002 0.000 0.215 345 E C 1.077 177.671 176.600 -0.010 0.000 0.965 345 E CA 0.340 56.703 56.400 -0.063 0.000 1.019 345 E CB 0.457 30.114 29.700 -0.071 0.000 1.059 345 E HN 0.340 nan 8.360 nan 0.000 0.496 346 G N 0.853 109.674 108.800 0.035 0.000 2.496 346 G HA2 0.100 4.059 3.960 -0.002 0.000 0.243 346 G HA3 0.100 4.059 3.960 -0.002 0.000 0.243 346 G C 0.520 175.543 174.900 0.206 0.000 1.176 346 G CA -0.280 44.890 45.100 0.117 0.000 0.940 346 G HN 1.246 nan 8.290 nan 0.000 0.573 347 G N -2.344 106.559 108.800 0.172 0.000 2.408 347 G HA2 0.547 4.506 3.960 -0.002 0.000 0.682 347 G HA3 0.547 4.506 3.960 -0.002 0.000 0.682 347 G C -0.121 174.939 174.900 0.267 0.000 1.303 347 G CA 0.836 46.045 45.100 0.181 0.000 0.966 347 G HN 2.776 nan 8.290 nan 0.000 0.560 348 S N -0.952 114.890 115.700 0.236 0.000 2.600 348 S HA 0.847 5.316 4.470 -0.002 0.000 0.300 348 S C 1.325 176.109 174.600 0.306 0.000 1.087 348 S CA 0.431 58.761 58.200 0.216 0.000 0.965 348 S CB 1.874 65.142 63.200 0.114 0.000 1.089 348 S HN 2.389 nan 8.310 nan 0.000 0.496 349 A N 1.648 124.644 122.820 0.294 0.000 1.969 349 A HA 0.203 4.522 4.320 -0.002 0.000 0.218 349 A C 1.986 179.755 177.584 0.308 0.000 1.169 349 A CA 1.577 53.846 52.037 0.387 0.000 0.635 349 A CB -1.523 17.652 19.000 0.290 0.000 0.810 349 A HN 1.230 nan 8.150 nan 0.000 0.445 350 G N -1.418 107.499 108.800 0.194 0.000 2.572 350 G HA2 0.220 4.179 3.960 -0.002 0.000 0.216 350 G HA3 0.220 4.179 3.960 -0.002 0.000 0.216 350 G C 1.219 176.202 174.900 0.137 0.000 1.133 350 G CA 1.016 46.208 45.100 0.154 0.000 0.791 350 G HN 0.801 nan 8.290 nan 0.000 0.538 351 A N -0.396 122.494 122.820 0.117 0.000 2.343 351 A HA 0.457 4.776 4.320 -0.002 0.000 0.223 351 A C 1.862 179.462 177.584 0.027 0.000 1.214 351 A CA 0.748 52.830 52.037 0.074 0.000 0.900 351 A CB 0.004 19.037 19.000 0.054 0.000 0.942 351 A HN 0.251 nan 8.150 nan 0.000 0.507 352 M N -0.251 119.338 119.600 -0.018 0.000 2.108 352 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 352 M C 2.036 178.208 176.300 -0.215 0.000 1.066 352 M CA 1.960 57.087 55.300 -0.287 0.000 1.107 352 M CB -1.097 31.041 32.600 -0.769 0.000 1.356 352 M HN 0.487 nan 8.290 nan 0.000 0.406 353 c N -0.045 118.618 118.600 0.105 0.000 2.432 353 c HA -0.016 4.553 4.570 -0.002 0.000 0.277 353 c C 2.754 176.917 174.090 0.122 0.000 1.249 353 c CA 1.308 57.785 56.329 0.246 0.000 1.725 353 c CB -1.786 40.940 42.510 0.360 0.000 2.028 353 c HN 0.717 nan 8.230 nan 0.000 0.477 354 G N -0.107 108.752 108.800 0.098 0.000 2.432 354 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 354 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 354 G C 1.703 176.620 174.900 0.029 0.000 1.135 354 G CA 1.033 46.178 45.100 0.075 0.000 0.767 354 G HN 0.563 nan 8.290 nan 0.000 0.550 355 R N 0.702 121.197 120.500 -0.009 0.000 2.075 355 R HA 0.106 4.445 4.340 -0.002 0.000 0.232 355 R C 2.413 178.690 176.300 -0.038 0.000 1.126 355 R CA 1.125 57.201 56.100 -0.039 0.000 0.963 355 R CB -0.735 29.514 30.300 -0.086 0.000 0.858 355 R HN 0.413 nan 8.270 nan 0.000 0.435 356 I N 0.469 121.014 120.570 -0.043 0.000 2.394 356 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 356 I C 2.233 178.371 176.117 0.035 0.000 1.136 356 I CA 1.355 62.652 61.300 -0.004 0.000 1.425 356 I CB -0.253 37.752 38.000 0.008 0.000 1.079 356 I HN 0.335 nan 8.210 nan 0.000 0.425 357 Q N -0.081 119.745 119.800 0.043 0.000 2.079 357 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 357 Q C 2.226 178.117 176.000 -0.182 0.000 0.974 357 Q CA 1.924 57.721 55.803 -0.011 0.000 0.840 357 Q CB -0.253 28.549 28.738 0.108 0.000 0.898 357 Q HN 0.445 nan 8.270 nan 0.000 0.430 358 T N 1.603 116.103 114.554 -0.090 0.000 2.746 358 T HA -0.100 4.248 4.350 -0.002 0.000 0.267 358 T C 1.795 176.459 174.700 -0.060 0.000 1.039 358 T CA 0.946 62.992 62.100 -0.090 0.000 1.142 358 T CB -0.132 68.715 68.868 -0.035 0.000 0.866 358 T HN 0.177 nan 8.240 nan 0.000 0.444 359 L N 1.651 122.870 121.223 -0.005 0.000 2.313 359 L HA 0.076 4.415 4.340 -0.002 0.000 0.214 359 L C 1.574 178.536 176.870 0.154 0.000 1.119 359 L CA -0.106 54.782 54.840 0.080 0.000 0.809 359 L CB -0.617 41.487 42.059 0.075 0.000 0.933 359 L HN 0.270 nan 8.230 nan 0.000 0.449 360 S N -0.381 115.358 115.700 0.064 0.000 2.566 360 S HA -0.014 4.455 4.470 -0.002 0.000 0.280 360 S C 0.398 175.016 174.600 0.031 0.000 1.343 360 S CA -0.518 57.739 58.200 0.095 0.000 1.036 360 S CB 0.385 63.618 63.200 0.054 0.000 0.866 360 S HN 0.105 nan 8.310 nan 0.000 0.526 361 T N 4.411 118.992 114.554 0.043 0.000 2.814 361 T HA 0.285 4.634 4.350 -0.002 0.000 0.297 361 T C 0.073 174.784 174.700 0.018 0.000 0.956 361 T CA -0.499 61.565 62.100 -0.060 0.000 1.123 361 T CB 0.255 69.060 68.868 -0.106 0.000 0.902 361 T HN 0.498 nan 8.240 nan 0.000 0.528 362 K N 2.879 123.278 120.400 -0.002 0.000 2.118 362 K HA 0.324 4.643 4.320 -0.002 0.000 0.254 362 K C 0.692 177.323 176.600 0.051 0.000 0.961 362 K CA -0.902 55.425 56.287 0.067 0.000 0.876 362 K CB 0.704 33.230 32.500 0.044 0.000 1.077 362 K HN 0.632 nan 8.250 nan 0.000 0.440 363 N N 0.078 118.824 118.700 0.078 0.000 2.714 363 N HA -0.192 4.547 4.740 -0.002 0.000 0.250 363 N C 0.272 175.780 175.510 -0.003 0.000 1.117 363 N CA 1.003 54.070 53.050 0.029 0.000 0.719 363 N CB -1.015 37.485 38.487 0.023 0.000 1.081 363 N HN 0.449 nan 8.380 nan 0.000 0.557 364 V N -3.249 116.662 119.914 -0.004 0.000 3.644 364 V HA 0.373 4.492 4.120 -0.002 0.000 0.267 364 V C 0.993 177.063 176.094 -0.040 0.000 1.277 364 V CA 0.116 62.404 62.300 -0.020 0.000 1.096 364 V CB -0.044 31.772 31.823 -0.011 0.000 0.828 364 V HN 0.181 nan 8.190 nan 0.000 0.446 365 L N 2.578 123.764 121.223 -0.062 0.000 2.375 365 L HA 0.555 4.894 4.340 -0.002 0.000 0.271 365 L C 0.711 177.504 176.870 -0.129 0.000 1.107 365 L CA 0.082 54.855 54.840 -0.111 0.000 0.806 365 L CB 1.460 43.402 42.059 -0.195 0.000 1.146 365 L HN 0.377 nan 8.230 nan 0.000 0.447 366 T N -1.885 112.590 114.554 -0.131 0.000 2.929 366 T HA 0.337 4.686 4.350 -0.002 0.000 0.284 366 T C 0.532 175.138 174.700 -0.158 0.000 1.014 366 T CA -0.346 61.679 62.100 -0.124 0.000 1.051 366 T CB 1.598 70.406 68.868 -0.100 0.000 1.028 366 T HN 0.668 nan 8.240 nan 0.000 0.485 367 S N 0.864 116.474 115.700 -0.150 0.000 3.672 367 S HA -0.130 4.339 4.470 -0.002 0.000 0.319 367 S C -0.044 174.423 174.600 -0.222 0.000 1.151 367 S CA 0.014 58.113 58.200 -0.169 0.000 0.911 367 S CB -1.925 61.185 63.200 -0.151 0.000 0.939 367 S HN 0.715 nan 8.310 nan 0.000 0.524 368 I N 2.343 122.778 120.570 -0.226 0.000 2.306 368 I HA 0.308 4.477 4.170 -0.002 0.000 0.288 368 I C -1.832 174.174 176.117 -0.185 0.000 1.036 368 I CA -2.073 59.076 61.300 -0.251 0.000 1.221 368 I CB 1.125 38.952 38.000 -0.287 0.000 1.385 368 I HN 0.111 nan 8.210 nan 0.000 0.472 369 P HA 0.037 nan 4.420 nan 0.000 0.269 369 P C -0.034 177.211 177.300 -0.092 0.000 1.215 369 P CA -0.140 62.859 63.100 -0.169 0.000 0.780 369 P CB 0.615 32.159 31.700 -0.261 0.000 0.898 370 S N 1.105 116.765 115.700 -0.067 0.000 2.552 370 S HA 0.318 4.787 4.470 -0.002 0.000 0.289 370 S C 1.445 176.035 174.600 -0.016 0.000 1.304 370 S CA 1.125 59.303 58.200 -0.037 0.000 1.063 370 S CB -0.909 62.274 63.200 -0.028 0.000 0.848 370 S HN 0.872 nan 8.310 nan 0.000 0.499 371 G N 3.188 111.984 108.800 -0.007 0.000 2.232 371 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.226 371 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.226 371 G C 0.194 175.106 174.900 0.021 0.000 0.996 371 G CA 0.208 45.315 45.100 0.012 0.000 0.626 371 G HN 0.921 nan 8.290 nan 0.000 0.509 372 T N 1.573 116.138 114.554 0.018 0.000 2.824 372 T HA 0.583 4.932 4.350 -0.002 0.000 0.280 372 T C 0.537 175.216 174.700 -0.036 0.000 0.995 372 T CA 0.165 62.297 62.100 0.053 0.000 1.009 372 T CB 2.217 71.171 68.868 0.143 0.000 0.955 372 T HN 1.344 nan 8.240 nan 0.000 0.452 373 V N 2.198 122.048 119.914 -0.107 0.000 2.585 373 V HA 0.270 4.388 4.120 -0.002 0.000 0.296 373 V C 0.501 176.444 176.094 -0.252 0.000 1.035 373 V CA -0.419 61.617 62.300 -0.440 0.000 1.084 373 V CB 0.022 31.228 31.823 -1.027 0.000 0.953 373 V HN 0.960 nan 8.190 nan 0.000 0.483 374 N N 4.078 122.650 118.700 -0.213 0.000 3.324 374 N HA 0.325 5.064 4.740 -0.002 0.000 0.302 374 N C -0.982 174.685 175.510 0.261 0.000 1.360 374 N CA -0.468 52.560 53.050 -0.036 0.000 1.190 374 N CB -0.016 38.457 38.487 -0.023 0.000 1.462 374 N HN 0.860 nan 8.380 nan 0.000 0.532 375 Y N 1.125 121.513 120.300 0.148 0.000 2.335 375 Y HA 0.381 4.930 4.550 -0.002 0.000 0.338 375 Y C -0.494 175.536 175.900 0.217 0.000 0.977 375 Y CA -1.481 56.718 58.100 0.165 0.000 1.114 375 Y CB 1.594 40.162 38.460 0.180 0.000 1.182 375 Y HN 0.114 nan 8.280 nan 0.000 0.463 376 L N 3.429 124.837 121.223 0.308 0.000 2.333 376 L HA 0.743 5.082 4.340 -0.002 0.000 0.280 376 L C -0.166 176.844 176.870 0.233 0.000 1.004 376 L CA -0.553 54.440 54.840 0.255 0.000 0.820 376 L CB 1.257 43.422 42.059 0.177 0.000 1.247 376 L HN 0.705 nan 8.230 nan 0.000 0.416 377 A N 4.200 127.155 122.820 0.224 0.000 2.584 377 A HA 0.285 4.604 4.320 -0.002 0.000 0.239 377 A C -0.770 176.980 177.584 0.278 0.000 1.043 377 A CA 0.672 52.832 52.037 0.205 0.000 0.756 377 A CB -0.557 18.533 19.000 0.150 0.000 0.963 377 A HN 0.674 nan 8.150 nan 0.000 0.511 378 F N 2.786 122.774 119.950 0.063 0.000 2.581 378 F HA 0.459 4.985 4.527 -0.002 0.000 0.311 378 F C 0.420 176.250 175.800 0.050 0.000 1.113 378 F CA -1.424 56.608 58.000 0.054 0.000 0.935 378 F CB 1.703 40.729 39.000 0.045 0.000 1.232 378 F HN 0.577 nan 8.300 nan 0.000 0.445 379 N N 2.409 120.736 118.700 -0.621 0.000 2.280 379 N HA 0.175 4.914 4.740 -0.002 0.000 0.192 379 N C 1.157 176.312 175.510 -0.593 0.000 1.109 379 N CA 0.569 53.351 53.050 -0.447 0.000 0.855 379 N CB 0.246 38.529 38.487 -0.340 0.000 0.974 379 N HN 1.096 nan 8.380 nan 0.000 0.482 380 G N -0.412 107.525 108.800 -1.437 0.000 2.168 380 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.257 380 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.257 380 G C 0.925 175.608 174.900 -0.362 0.000 0.997 380 G CA 0.539 45.185 45.100 -0.755 0.000 0.708 380 G HN 0.801 nan 8.290 nan 0.000 0.520 381 A N -1.026 121.542 122.820 -0.420 0.000 2.167 381 A HA 0.523 4.842 4.320 -0.002 0.000 0.214 381 A C 1.602 179.124 177.584 -0.104 0.000 1.151 381 A CA 2.143 54.069 52.037 -0.185 0.000 0.735 381 A CB -0.062 18.815 19.000 -0.205 0.000 0.802 381 A HN 1.742 nan 8.150 nan 0.000 0.467 382 T N 0.000 114.549 114.554 -0.009 0.000 3.816 382 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 382 T CA 0.000 62.152 62.100 0.087 0.000 1.349 382 T CB 0.000 68.882 68.868 0.023 0.000 0.612 382 T HN 0.000 nan 8.240 nan 0.000 0.658