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 1jxq_1_A DATA FIRST_RESID 139 DATA SEQUENCE MGALESLRGN ADLAYILMXX XXECGHCLII NNVNFCGLRT RTGSNIDCEK DATA SEQUENCE LRRRFSSLHF MVEVKGDLTA KKMVLALLEL ARQDXHGALD CCVVVILSHG DATA SEQUENCE CPGAVYGTDG XXXXXCPVSV EKIVNIFNGT SCPSLGGKPK LFFIQACGGE DATA SEQUENCE QKDHGFEVXX XXXXXXXXXX XXXXXXXXXX XXLPTPSDIF VSYSTFPGFV DATA SEQUENCE SWRDPKSGSW YVETLDDIFE QWAHSEDLQS LLLRVANAVS VKGIYKQMPG DATA SEQUENCE CFXNFLRKKL FFKTS 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 139 M HA 0.000 nan 4.480 nan 0.000 0.227 139 M C 0.000 176.280 176.300 -0.033 0.000 1.140 139 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 139 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 140 G N 0.318 109.096 108.800 -0.036 0.000 2.486 140 G HA2 0.530 4.490 3.960 -0.001 0.000 0.272 140 G HA3 0.530 4.490 3.960 -0.001 0.000 0.272 140 G C 0.918 175.795 174.900 -0.040 0.000 1.426 140 G CA 0.387 45.467 45.100 -0.032 0.000 1.058 140 G HN 0.277 nan 8.290 nan 0.000 0.531 141 A N -0.947 121.852 122.820 -0.034 0.000 1.832 141 A HA 0.013 4.332 4.320 -0.001 0.000 0.214 141 A C 2.390 179.941 177.584 -0.055 0.000 1.200 141 A CA 1.920 53.936 52.037 -0.035 0.000 0.610 141 A CB -0.893 18.093 19.000 -0.022 0.000 0.842 141 A HN 0.770 nan 8.150 nan 0.000 0.444 142 L N -0.022 121.163 121.223 -0.063 0.000 2.081 142 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 142 L C 2.120 178.880 176.870 -0.183 0.000 1.080 142 L CA 2.707 57.480 54.840 -0.111 0.000 0.754 142 L CB -0.675 41.321 42.059 -0.105 0.000 0.893 142 L HN 0.455 nan 8.230 nan 0.000 0.433 143 E N -0.890 119.227 120.200 -0.138 0.000 2.031 143 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 143 E C 2.437 178.961 176.600 -0.127 0.000 0.994 143 E CA 1.478 57.794 56.400 -0.141 0.000 0.800 143 E CB -0.647 28.998 29.700 -0.091 0.000 0.752 143 E HN 0.484 nan 8.360 nan 0.000 0.447 144 S N -0.350 115.297 115.700 -0.089 0.000 2.419 144 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 144 S C 1.752 176.308 174.600 -0.074 0.000 1.016 144 S CA 0.699 58.859 58.200 -0.068 0.000 0.974 144 S CB -0.174 62.998 63.200 -0.047 0.000 0.786 144 S HN 0.249 nan 8.310 nan 0.000 0.492 145 L N 0.612 121.780 121.223 -0.092 0.000 2.007 145 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 145 L C 2.665 179.464 176.870 -0.119 0.000 1.073 145 L CA 1.216 56.013 54.840 -0.073 0.000 0.744 145 L CB -0.345 41.686 42.059 -0.046 0.000 0.898 145 L HN 0.232 nan 8.230 nan 0.000 0.435 146 R N -0.391 119.926 120.500 -0.305 0.000 2.139 146 R HA -0.173 4.166 4.340 -0.001 0.000 0.243 146 R C 2.032 178.227 176.300 -0.176 0.000 1.145 146 R CA 1.357 57.197 56.100 -0.433 0.000 0.976 146 R CB -0.658 29.274 30.300 -0.612 0.000 0.866 146 R HN 0.541 nan 8.270 nan 0.000 0.449 147 G N 0.351 109.073 108.800 -0.131 0.000 2.511 147 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 147 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 147 G C 0.493 175.367 174.900 -0.043 0.000 1.133 147 G CA -0.287 44.768 45.100 -0.075 0.000 0.792 147 G HN 0.165 nan 8.290 nan 0.000 0.539 148 N N 1.453 120.129 118.700 -0.040 0.000 2.406 148 N HA 0.256 4.996 4.740 -0.001 0.000 0.265 148 N C 1.482 176.980 175.510 -0.021 0.000 1.203 148 N CA 0.345 53.379 53.050 -0.026 0.000 0.945 148 N CB 1.256 39.727 38.487 -0.025 0.000 1.165 148 N HN 0.050 nan 8.380 nan 0.000 0.485 149 A N 3.543 126.354 122.820 -0.015 0.000 2.131 149 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 149 A C 1.465 179.032 177.584 -0.028 0.000 1.158 149 A CA 1.160 53.192 52.037 -0.009 0.000 0.665 149 A CB 0.034 19.037 19.000 0.004 0.000 0.795 149 A HN 0.688 nan 8.150 nan 0.000 0.460 150 D N -0.684 119.696 120.400 -0.033 0.000 2.305 150 D HA 0.072 4.712 4.640 -0.001 0.000 0.206 150 D C 1.646 177.901 176.300 -0.075 0.000 0.974 150 D CA 0.677 54.650 54.000 -0.045 0.000 0.871 150 D CB 0.140 40.922 40.800 -0.029 0.000 0.947 150 D HN 0.473 nan 8.370 nan 0.000 0.516 151 L N -0.156 121.027 121.223 -0.067 0.000 2.515 151 L HA 0.306 4.646 4.340 -0.001 0.000 0.223 151 L C 0.725 177.533 176.870 -0.102 0.000 1.079 151 L CA -0.023 54.772 54.840 -0.075 0.000 0.857 151 L CB 0.498 42.539 42.059 -0.030 0.000 1.050 151 L HN -0.163 nan 8.230 nan 0.000 0.476 152 A N -1.292 121.480 122.820 -0.081 0.000 2.414 152 A HA 0.596 4.916 4.320 -0.001 0.000 0.306 152 A C -1.573 175.975 177.584 -0.060 0.000 1.054 152 A CA -0.414 51.596 52.037 -0.046 0.000 0.724 152 A CB 0.607 19.695 19.000 0.146 0.000 1.267 152 A HN 0.042 nan 8.150 nan 0.000 0.418 153 Y N 2.349 122.665 120.300 0.027 0.000 2.569 153 Y HA 0.157 4.706 4.550 -0.001 0.000 0.332 153 Y C 0.724 176.636 175.900 0.021 0.000 1.120 153 Y CA -0.069 58.038 58.100 0.011 0.000 1.416 153 Y CB 0.270 38.719 38.460 -0.018 0.000 1.210 153 Y HN 0.349 nan 8.280 nan 0.000 0.528 154 I N 6.119 126.789 120.570 0.168 0.000 2.379 154 I HA 0.027 4.196 4.170 -0.001 0.000 0.290 154 I C -0.425 175.736 176.117 0.074 0.000 1.063 154 I CA -0.511 60.846 61.300 0.094 0.000 1.351 154 I CB -0.083 37.953 38.000 0.059 0.000 1.410 154 I HN 0.355 nan 8.210 nan 0.000 0.505 155 L N 7.807 129.061 121.223 0.051 0.000 2.295 155 L HA 0.488 4.828 4.340 -0.001 0.000 0.285 155 L C 0.459 177.326 176.870 -0.005 0.000 1.035 155 L CA -0.484 54.364 54.840 0.014 0.000 0.806 155 L CB 0.895 42.957 42.059 0.004 0.000 1.214 155 L HN 0.442 nan 8.230 nan 0.000 0.426 162 C N 2.996 122.167 119.300 -0.215 0.000 2.524 162 C HA 0.833 5.293 4.460 -0.001 0.000 0.284 162 C C 1.220 176.009 174.990 -0.335 0.000 1.346 162 C CA 1.218 60.000 59.018 -0.392 0.000 1.739 162 C CB -0.745 26.463 27.740 -0.887 0.000 2.119 162 C HN 0.857 nan 8.230 nan 0.000 0.501 163 G N -1.447 107.177 108.800 -0.293 0.000 2.333 163 G HA2 0.255 4.214 3.960 -0.001 0.000 0.288 163 G HA3 0.255 4.214 3.960 -0.001 0.000 0.288 163 G C -1.664 173.269 174.900 0.055 0.000 1.286 163 G CA -0.599 44.458 45.100 -0.073 0.000 0.865 163 G HN 0.302 nan 8.290 nan 0.000 0.506 164 H N -1.189 118.073 119.070 0.321 0.000 2.505 164 H HA 0.573 5.129 4.556 -0.001 0.000 0.351 164 H C -0.403 175.058 175.328 0.223 0.000 1.151 164 H CA 0.281 56.487 56.048 0.263 0.000 1.339 164 H CB 1.713 31.612 29.762 0.228 0.000 1.483 164 H HN 0.630 nan 8.280 nan 0.000 0.558 165 C N 4.888 124.321 119.300 0.221 0.000 2.397 165 C HA 0.468 4.928 4.460 -0.001 0.000 0.325 165 C C -1.084 173.856 174.990 -0.083 0.000 1.201 165 C CA -0.739 58.220 59.018 -0.098 0.000 1.377 165 C CB -0.498 27.105 27.740 -0.228 0.000 2.038 165 C HN 0.632 nan 8.230 nan 0.000 0.457 166 L N 7.627 128.756 121.223 -0.156 0.000 2.325 166 L HA 0.753 5.092 4.340 -0.001 0.000 0.281 166 L C -0.894 175.894 176.870 -0.137 0.000 1.004 166 L CA -0.280 54.505 54.840 -0.093 0.000 0.823 166 L CB 1.235 43.275 42.059 -0.033 0.000 1.236 166 L HN 0.690 nan 8.230 nan 0.000 0.415 167 I N 6.500 127.011 120.570 -0.098 0.000 2.355 167 I HA 0.392 4.562 4.170 -0.001 0.000 0.288 167 I C -0.511 175.584 176.117 -0.037 0.000 0.999 167 I CA -0.368 60.880 61.300 -0.086 0.000 1.163 167 I CB 1.504 39.455 38.000 -0.083 0.000 1.316 167 I HN 0.508 nan 8.210 nan 0.000 0.454 168 I N 6.489 127.048 120.570 -0.018 0.000 2.312 168 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 168 I C 0.023 176.141 176.117 0.001 0.000 1.008 168 I CA -0.210 61.088 61.300 -0.004 0.000 1.226 168 I CB 0.998 39.007 38.000 0.014 0.000 1.371 168 I HN 0.615 nan 8.210 nan 0.000 0.468 169 N N 6.449 125.142 118.700 -0.012 0.000 2.696 169 N HA 0.241 4.981 4.740 -0.001 0.000 0.246 169 N C -1.124 174.359 175.510 -0.045 0.000 1.057 169 N CA -0.579 52.464 53.050 -0.013 0.000 0.867 169 N CB 0.624 39.103 38.487 -0.012 0.000 1.141 169 N HN 0.520 nan 8.380 nan 0.000 0.517 170 N N 2.341 121.010 118.700 -0.052 0.000 2.419 170 N HA 0.187 4.926 4.740 -0.001 0.000 0.264 170 N C 0.732 176.140 175.510 -0.169 0.000 1.031 170 N CA -0.278 52.657 53.050 -0.191 0.000 0.951 170 N CB 2.229 40.560 38.487 -0.260 0.000 1.101 170 N HN 0.245 nan 8.380 nan 0.000 0.488 171 V N 1.094 120.872 119.914 -0.227 0.000 3.250 171 V HA 0.175 4.294 4.120 -0.001 0.000 0.240 171 V C 0.144 176.229 176.094 -0.015 0.000 1.275 171 V CA 0.325 62.603 62.300 -0.037 0.000 1.206 171 V CB 0.163 31.979 31.823 -0.012 0.000 0.976 171 V HN 0.552 nan 8.190 nan 0.000 0.467 172 N N 1.389 119.966 118.700 -0.206 0.000 2.546 172 N HA 0.459 5.198 4.740 -0.001 0.000 0.238 172 N C -1.261 174.108 175.510 -0.235 0.000 0.984 172 N CA -0.034 52.960 53.050 -0.093 0.000 0.935 172 N CB 1.143 39.593 38.487 -0.062 0.000 1.122 172 N HN 0.192 nan 8.380 nan 0.000 0.510 173 F N 0.292 120.261 119.950 0.031 0.000 2.370 173 F HA 0.176 4.703 4.527 -0.001 0.000 0.324 173 F C 2.155 177.956 175.800 0.002 0.000 1.116 173 F CA -1.174 56.843 58.000 0.027 0.000 1.123 173 F CB 0.465 39.495 39.000 0.051 0.000 1.238 173 F HN 0.453 nan 8.300 nan 0.000 0.536 174 C N -0.319 119.070 119.300 0.149 0.000 2.453 174 C HA 0.045 4.504 4.460 -0.001 0.000 0.277 174 C C 2.430 177.456 174.990 0.060 0.000 1.262 174 C CA 0.961 60.022 59.018 0.071 0.000 1.718 174 C CB -1.625 26.142 27.740 0.044 0.000 2.031 174 C HN 0.932 nan 8.230 nan 0.000 0.480 175 G N 0.722 109.445 108.800 -0.128 0.000 2.744 175 G HA2 0.225 4.185 3.960 -0.001 0.000 0.211 175 G HA3 0.225 4.185 3.960 -0.001 0.000 0.211 175 G C 0.634 175.394 174.900 -0.233 0.000 1.143 175 G CA -0.147 44.861 45.100 -0.153 0.000 0.788 175 G HN 0.631 nan 8.290 nan 0.000 0.534 176 L N 1.019 122.057 121.223 -0.309 0.000 2.380 176 L HA 0.312 4.651 4.340 -0.001 0.000 0.273 176 L C 0.736 177.448 176.870 -0.264 0.000 1.138 176 L CA -0.546 53.969 54.840 -0.542 0.000 0.832 176 L CB 0.815 42.384 42.059 -0.816 0.000 1.124 176 L HN 0.109 nan 8.230 nan 0.000 0.454 177 R N 1.084 121.448 120.500 -0.226 0.000 2.577 177 R HA 0.282 4.621 4.340 -0.001 0.000 0.269 177 R C -0.239 176.188 176.300 0.213 0.000 1.084 177 R CA -0.684 55.427 56.100 0.018 0.000 1.163 177 R CB 0.490 30.788 30.300 -0.003 0.000 1.100 177 R HN 0.489 nan 8.270 nan 0.000 0.547 178 T N 2.629 117.290 114.554 0.177 0.000 2.834 178 T HA 0.058 4.408 4.350 -0.001 0.000 0.298 178 T C 0.583 175.376 174.700 0.154 0.000 0.966 178 T CA 0.003 62.230 62.100 0.212 0.000 1.141 178 T CB 0.242 69.185 68.868 0.125 0.000 0.905 178 T HN 0.272 nan 8.240 nan 0.000 0.535 179 R N 3.033 123.630 120.500 0.163 0.000 4.556 179 R HA 0.084 4.423 4.340 -0.001 0.000 0.197 179 R C 0.330 176.657 176.300 0.045 0.000 1.791 179 R CA -0.220 55.907 56.100 0.047 0.000 1.526 179 R CB -0.539 29.758 30.300 -0.006 0.000 1.410 179 R HN 0.520 nan 8.270 nan 0.000 0.826 180 T N 0.781 115.365 114.554 0.050 0.000 2.831 180 T HA 0.111 4.460 4.350 -0.001 0.000 0.291 180 T C 1.401 176.124 174.700 0.040 0.000 0.981 180 T CA 1.524 63.651 62.100 0.044 0.000 1.174 180 T CB 0.847 69.743 68.868 0.046 0.000 0.929 180 T HN 0.848 nan 8.240 nan 0.000 0.532 181 G N 2.771 111.593 108.800 0.038 0.000 2.218 181 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 181 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 181 G C 1.365 176.287 174.900 0.037 0.000 0.994 181 G CA 0.316 45.440 45.100 0.041 0.000 0.637 181 G HN 0.672 nan 8.290 nan 0.000 0.505 182 S N 1.131 116.849 115.700 0.031 0.000 2.399 182 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 182 S C 2.066 176.679 174.600 0.022 0.000 1.022 182 S CA 1.662 59.878 58.200 0.028 0.000 0.983 182 S CB -0.296 62.918 63.200 0.022 0.000 0.803 182 S HN 0.573 nan 8.310 nan 0.000 0.480 183 N N 2.221 120.931 118.700 0.017 0.000 2.223 183 N HA -0.059 4.680 4.740 -0.001 0.000 0.185 183 N C 1.723 177.240 175.510 0.012 0.000 1.016 183 N CA 1.218 54.274 53.050 0.011 0.000 0.863 183 N CB -0.627 37.865 38.487 0.009 0.000 0.983 183 N HN 0.707 nan 8.380 nan 0.000 0.429 184 I N -1.591 118.989 120.570 0.017 0.000 2.439 184 I HA -0.076 4.093 4.170 -0.001 0.000 0.251 184 I C 0.890 177.013 176.117 0.010 0.000 1.139 184 I CA 1.475 62.784 61.300 0.015 0.000 1.438 184 I CB -0.088 37.925 38.000 0.022 0.000 1.085 184 I HN -0.212 nan 8.210 nan 0.000 0.427 185 D N 0.918 121.328 120.400 0.017 0.000 2.103 185 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 185 D C 2.308 178.608 176.300 -0.000 0.000 0.978 185 D CA 1.497 55.504 54.000 0.011 0.000 0.829 185 D CB -0.631 40.189 40.800 0.034 0.000 0.981 185 D HN 0.506 nan 8.370 nan 0.000 0.464 186 C N 1.470 120.774 119.300 0.007 0.000 2.393 186 C HA -0.166 4.294 4.460 -0.001 0.000 0.276 186 C C 2.445 177.435 174.990 -0.000 0.000 1.215 186 C CA 1.062 60.081 59.018 0.002 0.000 1.743 186 C CB -0.705 27.036 27.740 0.002 0.000 2.044 186 C HN 0.258 nan 8.230 nan 0.000 0.464 187 E N 0.643 120.842 120.200 -0.001 0.000 2.106 187 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 187 E C 2.154 178.748 176.600 -0.010 0.000 0.984 187 E CA 0.979 57.378 56.400 -0.002 0.000 0.806 187 E CB -0.519 29.180 29.700 -0.002 0.000 0.750 187 E HN 0.694 nan 8.360 nan 0.000 0.458 188 K N 0.577 120.963 120.400 -0.023 0.000 2.032 188 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 188 K C 2.352 178.912 176.600 -0.067 0.000 1.048 188 K CA 1.087 57.345 56.287 -0.049 0.000 0.927 188 K CB -0.230 32.233 32.500 -0.061 0.000 0.712 188 K HN 0.090 nan 8.250 nan 0.000 0.441 189 L N 0.389 121.585 121.223 -0.046 0.000 2.056 189 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 189 L C 2.749 179.690 176.870 0.118 0.000 1.078 189 L CA 0.987 55.833 54.840 0.010 0.000 0.749 189 L CB -0.466 41.630 42.059 0.062 0.000 0.901 189 L HN 0.228 nan 8.230 nan 0.000 0.433 190 R N 0.736 121.274 120.500 0.063 0.000 2.094 190 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 190 R C 2.471 178.812 176.300 0.068 0.000 1.137 190 R CA 1.803 57.944 56.100 0.068 0.000 0.943 190 R CB -0.157 30.161 30.300 0.030 0.000 0.850 190 R HN 0.302 nan 8.270 nan 0.000 0.433 191 R N -0.377 120.136 120.500 0.021 0.000 2.096 191 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 191 R C 2.469 178.755 176.300 -0.023 0.000 1.127 191 R CA 1.442 57.543 56.100 0.002 0.000 0.968 191 R CB -0.333 29.956 30.300 -0.018 0.000 0.861 191 R HN 0.101 nan 8.270 nan 0.000 0.440 192 R N 0.793 121.240 120.500 -0.089 0.000 2.070 192 R HA -0.104 4.236 4.340 -0.001 0.000 0.233 192 R C 1.811 177.948 176.300 -0.270 0.000 1.137 192 R CA 1.742 57.702 56.100 -0.233 0.000 0.945 192 R CB -0.773 29.264 30.300 -0.439 0.000 0.845 192 R HN 0.123 nan 8.270 nan 0.000 0.430 193 F N 0.264 120.147 119.950 -0.112 0.000 2.365 193 F HA -0.045 4.483 4.527 0.000 0.000 0.300 193 F C 2.367 178.247 175.800 0.133 0.000 1.090 193 F CA 1.202 59.168 58.000 -0.058 0.000 1.408 193 F CB -0.079 38.794 39.000 -0.213 0.000 1.060 193 F HN 0.024 nan 8.300 nan 0.000 0.534 194 S N -0.940 114.883 115.700 0.206 0.000 2.371 194 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 194 S C 2.258 176.942 174.600 0.141 0.000 1.029 194 S CA 1.218 59.517 58.200 0.164 0.000 0.978 194 S CB -0.525 62.727 63.200 0.087 0.000 0.833 194 S HN 0.387 nan 8.310 nan 0.000 0.466 195 S N 1.409 117.165 115.700 0.094 0.000 2.383 195 S HA 0.031 4.501 4.470 -0.001 0.000 0.229 195 S C 1.284 176.014 174.600 0.218 0.000 1.030 195 S CA 0.814 59.071 58.200 0.094 0.000 1.002 195 S CB -0.385 62.824 63.200 0.015 0.000 0.829 195 S HN 0.471 nan 8.310 nan 0.000 0.467 196 L N 1.417 122.767 121.223 0.212 0.000 2.715 196 L HA 0.298 4.637 4.340 -0.001 0.000 0.238 196 L C 0.159 177.288 176.870 0.432 0.000 1.212 196 L CA 0.152 55.163 54.840 0.286 0.000 1.017 196 L CB -0.979 41.164 42.059 0.140 0.000 1.269 196 L HN 0.503 nan 8.230 nan 0.000 0.452 197 H N -2.520 116.629 119.070 0.132 0.000 2.862 197 H HA -0.181 4.374 4.556 -0.001 0.000 0.290 197 H C -0.123 175.152 175.328 -0.088 0.000 1.211 197 H CA 0.010 56.064 56.048 0.010 0.000 1.140 197 H CB -1.689 28.034 29.762 -0.065 0.000 1.341 197 H HN 0.258 nan 8.280 nan 0.000 0.392 198 F N 0.334 120.403 119.950 0.198 0.000 2.440 198 F HA 0.378 4.904 4.527 -0.001 0.000 0.328 198 F C 1.058 176.908 175.800 0.084 0.000 1.070 198 F CA -0.844 57.243 58.000 0.145 0.000 1.011 198 F CB 0.906 40.023 39.000 0.195 0.000 1.226 198 F HN -0.085 nan 8.300 nan 0.000 0.491 199 M N 2.922 122.666 119.600 0.240 0.000 2.111 199 M HA 0.300 4.780 4.480 -0.001 0.000 0.351 199 M C -1.140 175.279 176.300 0.199 0.000 1.214 199 M CA -0.462 54.932 55.300 0.156 0.000 1.120 199 M CB 0.538 33.188 32.600 0.083 0.000 1.443 199 M HN 0.143 nan 8.290 nan 0.000 0.429 200 V N 2.793 122.801 119.914 0.158 0.000 2.546 200 V HA 0.275 4.394 4.120 -0.001 0.000 0.284 200 V C 0.084 176.222 176.094 0.074 0.000 1.050 200 V CA -0.371 61.991 62.300 0.104 0.000 0.981 200 V CB 1.297 33.176 31.823 0.093 0.000 0.990 200 V HN 0.781 nan 8.190 nan 0.000 0.474 201 E N 3.775 124.002 120.200 0.045 0.000 2.265 201 E HA 0.536 4.886 4.350 -0.001 0.000 0.262 201 E C -1.870 174.732 176.600 0.003 0.000 0.889 201 E CA -0.505 55.914 56.400 0.032 0.000 0.789 201 E CB 2.122 31.847 29.700 0.041 0.000 1.221 201 E HN 0.452 nan 8.360 nan 0.000 0.414 202 V N 4.833 124.747 119.914 0.001 0.000 2.427 202 V HA 0.408 4.528 4.120 -0.001 0.000 0.286 202 V C -0.295 175.793 176.094 -0.009 0.000 1.034 202 V CA -0.529 61.765 62.300 -0.009 0.000 0.893 202 V CB 1.553 33.372 31.823 -0.007 0.000 0.982 202 V HN 0.609 nan 8.190 nan 0.000 0.452 203 K N 3.426 123.818 120.400 -0.014 0.000 2.502 203 K HA 0.607 4.926 4.320 -0.001 0.000 0.254 203 K C 0.031 176.616 176.600 -0.024 0.000 0.947 203 K CA -0.394 55.884 56.287 -0.015 0.000 0.834 203 K CB 2.282 34.775 32.500 -0.011 0.000 1.112 203 K HN 0.855 nan 8.250 nan 0.000 0.427 204 G N 1.226 110.007 108.800 -0.031 0.000 2.434 204 G HA2 0.241 4.200 3.960 -0.001 0.000 0.330 204 G HA3 0.241 4.200 3.960 -0.001 0.000 0.330 204 G C -0.631 174.228 174.900 -0.069 0.000 1.155 204 G CA -0.415 44.656 45.100 -0.048 0.000 0.917 204 G HN 0.697 nan 8.290 nan 0.000 0.493 205 D N -0.548 119.785 120.400 -0.111 0.000 3.091 205 D HA -0.156 4.483 4.640 -0.001 0.000 0.215 205 D C -0.193 176.038 176.300 -0.115 0.000 1.214 205 D CA 1.071 54.974 54.000 -0.161 0.000 0.870 205 D CB -0.594 40.114 40.800 -0.153 0.000 0.874 205 D HN 0.207 nan 8.370 nan 0.000 0.393 206 L N 1.006 122.169 121.223 -0.100 0.000 2.346 206 L HA 0.357 4.696 4.340 -0.001 0.000 0.276 206 L C 1.292 178.137 176.870 -0.041 0.000 1.006 206 L CA -0.925 53.882 54.840 -0.055 0.000 0.817 206 L CB 1.906 43.948 42.059 -0.028 0.000 1.272 206 L HN 0.120 nan 8.230 nan 0.000 0.421 207 T N -0.890 113.650 114.554 -0.023 0.000 2.856 207 T HA 0.224 4.573 4.350 -0.001 0.000 0.306 207 T C 1.350 176.064 174.700 0.023 0.000 1.062 207 T CA -0.026 62.076 62.100 0.003 0.000 1.083 207 T CB 1.395 70.265 68.868 0.003 0.000 0.984 207 T HN 0.681 nan 8.240 nan 0.000 0.542 208 A N 1.376 124.225 122.820 0.049 0.000 1.903 208 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 208 A C 2.348 179.948 177.584 0.027 0.000 1.191 208 A CA 2.288 54.355 52.037 0.050 0.000 0.638 208 A CB -1.037 18.001 19.000 0.063 0.000 0.823 208 A HN 0.994 nan 8.150 nan 0.000 0.451 209 K N -0.318 120.094 120.400 0.019 0.000 2.063 209 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 209 K C 2.031 178.633 176.600 0.004 0.000 1.048 209 K CA 1.846 58.138 56.287 0.008 0.000 0.928 209 K CB -0.171 32.332 32.500 0.005 0.000 0.713 209 K HN 0.491 nan 8.250 nan 0.000 0.442 210 K N -0.049 120.352 120.400 0.003 0.000 2.148 210 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 210 K C 2.150 178.752 176.600 0.004 0.000 1.050 210 K CA 1.337 57.623 56.287 -0.001 0.000 0.942 210 K CB -0.043 32.452 32.500 -0.007 0.000 0.724 210 K HN 0.202 nan 8.250 nan 0.000 0.446 211 M N 0.325 119.932 119.600 0.012 0.000 2.059 211 M HA -0.198 4.282 4.480 -0.001 0.000 0.259 211 M C 2.222 178.538 176.300 0.026 0.000 1.072 211 M CA 1.551 56.865 55.300 0.024 0.000 1.117 211 M CB -0.444 32.176 32.600 0.034 0.000 1.320 211 M HN -0.094 nan 8.290 nan 0.000 0.408 212 V N 1.004 120.928 119.914 0.017 0.000 2.324 212 V HA -0.297 3.822 4.120 -0.001 0.000 0.250 212 V C 2.326 178.415 176.094 -0.008 0.000 1.060 212 V CA 1.847 64.149 62.300 0.004 0.000 1.042 212 V CB -0.826 30.994 31.823 -0.006 0.000 0.650 212 V HN 0.460 nan 8.190 nan 0.000 0.450 213 L N -0.120 121.099 121.223 -0.007 0.000 2.017 213 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 213 L C 2.748 179.611 176.870 -0.011 0.000 1.073 213 L CA 1.722 56.553 54.840 -0.014 0.000 0.745 213 L CB -0.823 41.229 42.059 -0.011 0.000 0.894 213 L HN 0.371 nan 8.230 nan 0.000 0.432 214 A N 0.013 122.834 122.820 0.003 0.000 1.902 214 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 214 A C 2.239 179.842 177.584 0.031 0.000 1.181 214 A CA 1.453 53.498 52.037 0.012 0.000 0.623 214 A CB -0.721 18.290 19.000 0.019 0.000 0.818 214 A HN 0.364 nan 8.150 nan 0.000 0.443 215 L N -0.774 120.477 121.223 0.047 0.000 2.093 215 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 215 L C 2.551 179.371 176.870 -0.084 0.000 1.085 215 L CA 0.860 55.747 54.840 0.079 0.000 0.755 215 L CB -0.475 41.656 42.059 0.120 0.000 0.904 215 L HN 0.369 nan 8.230 nan 0.000 0.435 216 L N -0.460 120.708 121.223 -0.092 0.000 2.046 216 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 216 L C 2.662 179.474 176.870 -0.096 0.000 1.077 216 L CA 1.291 56.054 54.840 -0.129 0.000 0.747 216 L CB -0.377 41.631 42.059 -0.084 0.000 0.896 216 L HN 0.340 nan 8.230 nan 0.000 0.432 217 E N 0.152 120.321 120.200 -0.052 0.000 2.072 217 E HA -0.260 4.090 4.350 -0.001 0.000 0.191 217 E C 2.198 178.780 176.600 -0.030 0.000 0.985 217 E CA 0.984 57.359 56.400 -0.041 0.000 0.801 217 E CB 0.053 29.733 29.700 -0.033 0.000 0.750 217 E HN 0.249 nan 8.360 nan 0.000 0.452 218 L N 1.053 122.282 121.223 0.010 0.000 2.012 218 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 218 L C 2.257 179.260 176.870 0.221 0.000 1.073 218 L CA 2.386 57.283 54.840 0.096 0.000 0.748 218 L CB -0.897 41.303 42.059 0.237 0.000 0.891 218 L HN 0.125 nan 8.230 nan 0.000 0.431 219 A N -0.758 122.102 122.820 0.067 0.000 1.969 219 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 219 A C 2.486 180.119 177.584 0.083 0.000 1.169 219 A CA 1.411 53.468 52.037 0.033 0.000 0.635 219 A CB -0.672 18.045 19.000 -0.472 0.000 0.810 219 A HN 0.492 nan 8.150 nan 0.000 0.445 220 R N -0.161 120.337 120.500 -0.002 0.000 2.328 220 R HA -0.037 4.302 4.340 -0.001 0.000 0.207 220 R C 0.422 176.712 176.300 -0.017 0.000 1.056 220 R CA 0.377 56.469 56.100 -0.013 0.000 1.016 220 R CB -0.091 30.187 30.300 -0.037 0.000 0.872 220 R HN 0.691 nan 8.270 nan 0.000 0.471 221 Q N -0.059 119.719 119.800 -0.038 0.000 2.237 221 Q HA 0.061 4.400 4.340 -0.001 0.000 0.219 221 Q C -0.627 175.245 176.000 -0.214 0.000 0.999 221 Q CA -0.482 55.218 55.803 -0.173 0.000 0.959 221 Q CB 0.841 29.378 28.738 -0.336 0.000 1.173 221 Q HN 0.042 nan 8.270 nan 0.000 0.527 225 G N 1.165 110.043 108.800 0.129 0.000 2.440 225 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 225 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 225 G C 1.400 176.341 174.900 0.068 0.000 1.154 225 G CA 0.998 46.152 45.100 0.090 0.000 0.767 225 G HN 0.366 nan 8.290 nan 0.000 0.552 226 A N -0.439 122.413 122.820 0.052 0.000 2.462 226 A HA 0.668 4.987 4.320 -0.001 0.000 0.261 226 A C 0.464 178.061 177.584 0.022 0.000 1.323 226 A CA -0.229 51.826 52.037 0.030 0.000 0.913 226 A CB -0.110 18.899 19.000 0.015 0.000 1.028 226 A HN 0.281 nan 8.150 nan 0.000 0.511 227 L N -1.485 119.768 121.223 0.050 0.000 2.303 227 L HA 0.470 4.810 4.340 -0.001 0.000 0.266 227 L C -0.013 176.881 176.870 0.039 0.000 1.011 227 L CA -0.798 54.063 54.840 0.034 0.000 0.818 227 L CB 1.678 43.786 42.059 0.081 0.000 1.326 227 L HN 0.079 nan 8.230 nan 0.000 0.435 228 D N -0.533 119.869 120.400 0.004 0.000 2.449 228 D HA 0.159 4.798 4.640 -0.001 0.000 0.210 228 D C -0.272 176.025 176.300 -0.005 0.000 1.094 228 D CA 0.460 54.461 54.000 0.001 0.000 0.846 228 D CB 1.161 41.953 40.800 -0.012 0.000 1.003 228 D HN 0.344 nan 8.370 nan 0.000 0.504 229 C N -0.291 119.031 119.300 0.035 0.000 3.321 229 C HA 0.652 5.111 4.460 -0.001 0.000 0.329 229 C C -1.674 173.430 174.990 0.189 0.000 1.394 229 C CA -0.668 58.408 59.018 0.097 0.000 1.291 229 C CB 1.347 29.214 27.740 0.213 0.000 1.606 229 C HN 0.296 nan 8.230 nan 0.000 0.463 230 C N 3.237 122.597 119.300 0.100 0.000 2.551 230 C HA 0.812 5.272 4.460 -0.001 0.000 0.332 230 C C -1.046 173.830 174.990 -0.190 0.000 1.139 230 C CA -0.153 58.856 59.018 -0.014 0.000 1.328 230 C CB 0.560 28.146 27.740 -0.257 0.000 1.903 230 C HN 0.816 nan 8.230 nan 0.000 0.459 231 V N 5.974 125.735 119.914 -0.255 0.000 2.555 231 V HA 0.696 4.816 4.120 -0.001 0.000 0.302 231 V C -0.424 175.370 176.094 -0.501 0.000 1.038 231 V CA -0.436 61.602 62.300 -0.436 0.000 0.887 231 V CB 1.869 33.244 31.823 -0.746 0.000 0.991 231 V HN 0.688 nan 8.190 nan 0.000 0.434 232 V N 5.158 124.760 119.914 -0.521 0.000 2.577 232 V HA 0.551 4.671 4.120 -0.001 0.000 0.303 232 V C -0.547 175.449 176.094 -0.164 0.000 1.042 232 V CA -0.465 61.599 62.300 -0.395 0.000 0.872 232 V CB 2.216 33.734 31.823 -0.508 0.000 0.998 232 V HN 0.625 nan 8.190 nan 0.000 0.423 233 V N 6.344 126.176 119.914 -0.137 0.000 2.628 233 V HA 0.611 4.730 4.120 -0.001 0.000 0.306 233 V C -0.449 175.656 176.094 0.018 0.000 1.045 233 V CA -0.544 61.745 62.300 -0.019 0.000 0.905 233 V CB 2.121 33.867 31.823 -0.127 0.000 0.997 233 V HN 0.695 nan 8.190 nan 0.000 0.436 234 I N 5.119 125.736 120.570 0.078 0.000 2.478 234 I HA 0.448 4.617 4.170 -0.001 0.000 0.287 234 I C -1.053 175.115 176.117 0.085 0.000 1.042 234 I CA -0.354 60.987 61.300 0.070 0.000 1.067 234 I CB 1.912 39.957 38.000 0.075 0.000 1.233 234 I HN 0.344 nan 8.210 nan 0.000 0.431 235 L N 5.928 127.191 121.223 0.068 0.000 2.298 235 L HA 0.739 5.079 4.340 -0.001 0.000 0.284 235 L C -0.003 176.912 176.870 0.076 0.000 1.013 235 L CA -0.146 54.736 54.840 0.071 0.000 0.824 235 L CB 1.517 43.608 42.059 0.053 0.000 1.221 235 L HN 0.681 nan 8.230 nan 0.000 0.418 236 S N 0.584 116.331 115.700 0.078 0.000 2.655 236 S HA 0.324 4.793 4.470 -0.001 0.000 0.263 236 S C -1.377 173.255 174.600 0.054 0.000 1.091 236 S CA -0.789 57.497 58.200 0.143 0.000 0.865 236 S CB 0.863 64.210 63.200 0.246 0.000 1.146 236 S HN 0.611 nan 8.310 nan 0.000 0.482 237 H N 0.154 119.326 119.070 0.170 0.000 2.547 237 H HA 0.629 5.185 4.556 -0.001 0.000 0.362 237 H C 0.687 176.113 175.328 0.163 0.000 1.181 237 H CA 0.844 56.913 56.048 0.034 0.000 1.376 237 H CB 1.050 30.687 29.762 -0.208 0.000 1.488 237 H HN 0.894 nan 8.280 nan 0.000 0.583 238 G N -1.119 107.820 108.800 0.230 0.000 2.749 238 G HA2 0.430 4.390 3.960 -0.001 0.000 0.300 238 G HA3 0.430 4.390 3.960 -0.001 0.000 0.300 238 G C -0.788 174.089 174.900 -0.039 0.000 1.352 238 G CA -0.089 45.006 45.100 -0.008 0.000 0.789 238 G HN 0.854 nan 8.290 nan 0.000 0.509 239 C N -2.296 116.909 119.300 -0.159 0.000 3.588 239 C HA 0.407 4.866 4.460 -0.001 0.000 0.368 239 C C -2.116 172.784 174.990 -0.149 0.000 2.562 239 C CA -0.627 58.321 59.018 -0.117 0.000 1.389 239 C CB -0.606 27.097 27.740 -0.062 0.000 2.364 239 C HN 0.810 nan 8.230 nan 0.000 0.518 240 P HA 0.174 nan 4.420 nan 0.000 0.281 240 P C 0.827 177.965 177.300 -0.270 0.000 1.347 240 P CA 2.570 65.436 63.100 -0.390 0.000 0.943 240 P CB 0.007 31.379 31.700 -0.547 0.000 0.740 241 G N -0.644 108.022 108.800 -0.224 0.000 2.860 241 G HA2 0.340 4.299 3.960 -0.001 0.000 0.553 241 G HA3 0.340 4.299 3.960 -0.001 0.000 0.553 241 G C -0.702 174.116 174.900 -0.137 0.000 1.439 241 G CA 0.156 45.159 45.100 -0.161 0.000 0.879 241 G HN 0.940 nan 8.290 nan 0.000 0.545 242 A N -1.337 121.389 122.820 -0.157 0.000 2.594 242 A HA 1.050 5.369 4.320 -0.001 0.000 0.291 242 A C -0.119 177.326 177.584 -0.230 0.000 1.105 242 A CA 0.265 52.188 52.037 -0.190 0.000 0.694 242 A CB 1.738 20.595 19.000 -0.238 0.000 1.291 242 A HN 2.493 nan 8.150 nan 0.000 0.410 243 V N -1.661 118.130 119.914 -0.205 0.000 2.656 243 V HA 0.713 4.832 4.120 -0.001 0.000 0.307 243 V C -1.056 174.955 176.094 -0.138 0.000 1.051 243 V CA -0.902 61.311 62.300 -0.145 0.000 0.893 243 V CB 0.933 32.748 31.823 -0.013 0.000 0.999 243 V HN 0.749 nan 8.190 nan 0.000 0.426 244 Y N 2.486 122.858 120.300 0.121 0.000 2.335 244 Y HA 0.611 5.160 4.550 -0.001 0.000 0.331 244 Y C 1.430 177.465 175.900 0.225 0.000 1.094 244 Y CA 0.650 58.852 58.100 0.170 0.000 1.253 244 Y CB 1.421 40.001 38.460 0.200 0.000 1.203 244 Y HN 1.016 nan 8.280 nan 0.000 0.508 245 G N 0.707 109.703 108.800 0.326 0.000 2.599 245 G HA2 0.061 4.021 3.960 -0.001 0.000 0.264 245 G HA3 0.061 4.021 3.960 -0.001 0.000 0.264 245 G C 0.942 175.963 174.900 0.203 0.000 1.200 245 G CA -0.341 44.871 45.100 0.188 0.000 0.896 245 G HN 0.663 nan 8.290 nan 0.000 0.536 246 T N -0.482 114.068 114.554 -0.005 0.000 2.929 246 T HA -0.148 4.202 4.350 -0.001 0.000 0.271 246 T C 1.806 176.520 174.700 0.024 0.000 1.085 246 T CA 1.950 63.945 62.100 -0.174 0.000 1.125 246 T CB -0.373 68.342 68.868 -0.254 0.000 0.874 246 T HN 0.652 nan 8.240 nan 0.000 0.494 247 D N -0.068 120.369 120.400 0.063 0.000 2.363 247 D HA 0.283 4.922 4.640 -0.001 0.000 0.226 247 D C 1.157 177.517 176.300 0.100 0.000 1.020 247 D CA 0.691 54.731 54.000 0.067 0.000 0.892 247 D CB -0.829 39.999 40.800 0.046 0.000 0.900 247 D HN 0.574 nan 8.370 nan 0.000 0.531 255 P HA 0.508 nan 4.420 nan 0.000 0.286 255 P C -1.361 175.910 177.300 -0.049 0.000 1.261 255 P CA -0.099 62.967 63.100 -0.056 0.000 0.821 255 P CB 1.486 33.079 31.700 -0.178 0.000 1.013 256 V N 1.758 121.621 119.914 -0.084 0.000 2.525 256 V HA 0.259 4.378 4.120 -0.001 0.000 0.299 256 V C 0.621 176.664 176.094 -0.085 0.000 1.034 256 V CA -0.661 61.608 62.300 -0.052 0.000 0.863 256 V CB 1.502 33.316 31.823 -0.014 0.000 0.999 256 V HN 0.731 nan 8.190 nan 0.000 0.423 257 S N 3.699 119.350 115.700 -0.081 0.000 2.565 257 S HA 0.315 4.785 4.470 -0.001 0.000 0.276 257 S C 1.075 175.622 174.600 -0.088 0.000 1.326 257 S CA -0.453 57.689 58.200 -0.097 0.000 1.045 257 S CB 1.624 64.767 63.200 -0.094 0.000 0.918 257 S HN 0.420 nan 8.310 nan 0.000 0.505 258 V N 2.629 122.481 119.914 -0.103 0.000 2.407 258 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 258 V C 2.735 178.730 176.094 -0.165 0.000 1.055 258 V CA 2.328 64.555 62.300 -0.120 0.000 1.049 258 V CB -1.203 30.547 31.823 -0.121 0.000 0.662 258 V HN 1.066 nan 8.190 nan 0.000 0.455 259 E N 0.275 120.381 120.200 -0.157 0.000 2.153 259 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 259 E C 2.286 178.811 176.600 -0.126 0.000 0.988 259 E CA 1.542 57.844 56.400 -0.164 0.000 0.811 259 E CB -0.075 29.540 29.700 -0.142 0.000 0.746 259 E HN 0.607 nan 8.360 nan 0.000 0.466 260 K N 0.352 120.697 120.400 -0.091 0.000 2.062 260 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 260 K C 2.077 178.659 176.600 -0.031 0.000 1.051 260 K CA 1.085 57.336 56.287 -0.061 0.000 0.941 260 K CB -0.052 32.419 32.500 -0.049 0.000 0.719 260 K HN 0.143 nan 8.250 nan 0.000 0.440 261 I N 0.724 121.287 120.570 -0.012 0.000 2.179 261 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 261 I C 2.215 178.439 176.117 0.179 0.000 1.088 261 I CA 0.924 62.286 61.300 0.103 0.000 1.357 261 I CB -0.145 37.923 38.000 0.114 0.000 1.051 261 I HN -0.001 nan 8.210 nan 0.000 0.409 262 V N 1.054 120.886 119.914 -0.136 0.000 2.343 262 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 262 V C 2.291 178.394 176.094 0.015 0.000 1.051 262 V CA 2.028 64.112 62.300 -0.360 0.000 1.036 262 V CB -0.815 30.631 31.823 -0.628 0.000 0.654 262 V HN 0.511 nan 8.190 nan 0.000 0.451 263 N N 0.174 118.851 118.700 -0.039 0.000 2.289 263 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 263 N C 1.699 177.208 175.510 -0.001 0.000 1.016 263 N CA 1.187 54.223 53.050 -0.022 0.000 0.872 263 N CB -0.187 38.264 38.487 -0.061 0.000 0.973 263 N HN 0.492 nan 8.380 nan 0.000 0.433 264 I N -0.247 120.314 120.570 -0.014 0.000 2.423 264 I HA -0.249 3.921 4.170 -0.001 0.000 0.254 264 I C 0.480 176.402 176.117 -0.326 0.000 1.151 264 I CA 0.990 62.164 61.300 -0.210 0.000 1.421 264 I CB -0.237 37.550 38.000 -0.355 0.000 1.079 264 I HN 0.009 nan 8.210 nan 0.000 0.431 265 F N 1.048 121.045 119.950 0.078 0.000 2.798 265 F HA 0.124 4.651 4.527 -0.000 0.000 0.291 265 F C 0.982 176.814 175.800 0.052 0.000 1.174 265 F CA -0.979 57.073 58.000 0.086 0.000 1.392 265 F CB -1.039 38.066 39.000 0.176 0.000 0.966 265 F HN 0.165 nan 8.300 nan 0.000 0.509 266 N N -0.454 118.313 118.700 0.111 0.000 2.326 266 N HA 0.150 4.890 4.740 -0.001 0.000 0.239 266 N C 1.582 177.130 175.510 0.063 0.000 1.301 266 N CA 0.263 53.352 53.050 0.064 0.000 0.909 266 N CB 0.392 38.886 38.487 0.012 0.000 1.156 266 N HN 0.079 nan 8.380 nan 0.000 0.462 267 G N -1.011 107.819 108.800 0.050 0.000 2.450 267 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 267 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 267 G C 1.019 175.943 174.900 0.039 0.000 1.130 267 G CA 1.270 46.400 45.100 0.050 0.000 0.760 267 G HN 0.674 nan 8.290 nan 0.000 0.557 268 T N 0.211 114.779 114.554 0.024 0.000 2.770 268 T HA -0.049 4.300 4.350 -0.001 0.000 0.258 268 T C 2.598 177.305 174.700 0.011 0.000 1.039 268 T CA 1.323 63.432 62.100 0.015 0.000 1.143 268 T CB -0.342 68.529 68.868 0.004 0.000 0.866 268 T HN 0.287 nan 8.240 nan 0.000 0.428 269 S N -0.334 115.365 115.700 -0.000 0.000 2.399 269 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 269 S C 1.153 175.752 174.600 -0.002 0.000 1.022 269 S CA 0.723 58.911 58.200 -0.020 0.000 0.983 269 S CB -0.435 62.730 63.200 -0.058 0.000 0.803 269 S HN 0.602 nan 8.310 nan 0.000 0.480 270 C N 2.874 122.196 119.300 0.036 0.000 3.517 270 C HA 0.517 4.976 4.460 -0.001 0.000 0.202 270 C C -1.654 173.398 174.990 0.104 0.000 1.370 270 C CA -1.662 57.408 59.018 0.087 0.000 1.308 270 C CB 0.777 28.591 27.740 0.123 0.000 1.840 270 C HN 0.399 nan 8.230 nan 0.000 0.525 271 P HA -0.122 nan 4.420 nan 0.000 0.221 271 P C 1.481 178.839 177.300 0.098 0.000 1.145 271 P CA 1.230 64.376 63.100 0.077 0.000 0.795 271 P CB 0.215 31.950 31.700 0.059 0.000 0.775 272 S N -1.062 114.720 115.700 0.137 0.000 2.507 272 S HA 0.009 4.478 4.470 -0.001 0.000 0.235 272 S C 1.497 176.200 174.600 0.173 0.000 0.988 272 S CA 0.478 58.783 58.200 0.175 0.000 0.944 272 S CB -0.646 62.707 63.200 0.254 0.000 0.762 272 S HN 0.123 nan 8.310 nan 0.000 0.526 273 L N 0.795 122.092 121.223 0.122 0.000 2.959 273 L HA 0.371 4.711 4.340 -0.001 0.000 0.259 273 L C 1.024 177.928 176.870 0.057 0.000 1.185 273 L CA -0.424 54.450 54.840 0.057 0.000 0.998 273 L CB 0.141 42.186 42.059 -0.023 0.000 1.337 273 L HN 0.206 nan 8.230 nan 0.000 0.555 274 G N -0.409 108.435 108.800 0.072 0.000 2.272 274 G HA2 0.317 4.276 3.960 -0.001 0.000 0.247 274 G HA3 0.317 4.276 3.960 -0.001 0.000 0.247 274 G C 1.165 176.104 174.900 0.066 0.000 1.272 274 G CA 0.629 45.770 45.100 0.068 0.000 0.921 274 G HN 0.441 nan 8.290 nan 0.000 0.495 275 G N 1.693 110.537 108.800 0.073 0.000 2.212 275 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.266 275 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.266 275 G C 0.542 175.485 174.900 0.071 0.000 0.978 275 G CA 0.880 46.037 45.100 0.094 0.000 0.632 275 G HN 0.848 nan 8.290 nan 0.000 0.537 276 K N 1.599 122.002 120.400 0.006 0.000 2.098 276 K HA 0.512 4.832 4.320 -0.001 0.000 0.258 276 K C -2.532 173.946 176.600 -0.203 0.000 0.973 276 K CA -1.973 54.257 56.287 -0.095 0.000 0.898 276 K CB 1.999 34.474 32.500 -0.042 0.000 1.057 276 K HN 0.052 nan 8.250 nan 0.000 0.447 277 P HA 0.078 nan 4.420 nan 0.000 0.276 277 P C -1.315 175.898 177.300 -0.146 0.000 1.243 277 P CA -0.150 62.720 63.100 -0.382 0.000 0.768 277 P CB 0.550 31.838 31.700 -0.686 0.000 0.856 278 K N 3.823 124.196 120.400 -0.045 0.000 2.367 278 K HA 0.463 4.783 4.320 -0.001 0.000 0.263 278 K C -0.229 176.368 176.600 -0.004 0.000 1.000 278 K CA -0.554 55.675 56.287 -0.097 0.000 0.891 278 K CB 1.123 33.622 32.500 -0.003 0.000 1.117 278 K HN 0.426 nan 8.250 nan 0.000 0.443 279 L N 3.528 124.641 121.223 -0.183 0.000 2.322 279 L HA 0.577 4.917 4.340 -0.001 0.000 0.279 279 L C -0.752 175.907 176.870 -0.351 0.000 1.036 279 L CA -0.894 53.941 54.840 -0.009 0.000 0.807 279 L CB 0.546 42.725 42.059 0.199 0.000 1.226 279 L HN 0.406 nan 8.230 nan 0.000 0.433 280 F N 1.968 121.807 119.950 -0.186 0.000 2.539 280 F HA 0.484 5.011 4.527 -0.001 0.000 0.328 280 F C -0.551 175.040 175.800 -0.348 0.000 1.148 280 F CA -0.545 57.336 58.000 -0.197 0.000 0.940 280 F CB 1.306 40.174 39.000 -0.221 0.000 1.194 280 F HN 0.107 nan 8.300 nan 0.000 0.438 281 F N 4.261 124.274 119.950 0.105 0.000 2.411 281 F HA 0.592 5.118 4.527 -0.001 0.000 0.352 281 F C -0.016 175.839 175.800 0.091 0.000 1.123 281 F CA -0.863 57.230 58.000 0.155 0.000 1.044 281 F CB 1.256 40.379 39.000 0.206 0.000 1.135 281 F HN 0.221 nan 8.300 nan 0.000 0.461 282 I N 3.397 124.036 120.570 0.114 0.000 2.382 282 I HA 0.228 4.397 4.170 -0.001 0.000 0.285 282 I C -0.683 175.443 176.117 0.015 0.000 1.007 282 I CA -0.829 60.492 61.300 0.035 0.000 1.142 282 I CB 1.702 39.633 38.000 -0.114 0.000 1.289 282 I HN 0.421 nan 8.210 nan 0.000 0.453 283 Q N 6.689 126.553 119.800 0.106 0.000 2.563 283 Q HA 0.732 5.071 4.340 -0.001 0.000 0.232 283 Q C -1.309 174.719 176.000 0.047 0.000 1.106 283 Q CA -0.367 55.491 55.803 0.092 0.000 0.913 283 Q CB 1.063 29.951 28.738 0.251 0.000 1.175 283 Q HN 0.733 nan 8.270 nan 0.000 0.540 284 A N 1.680 124.505 122.820 0.008 0.000 2.604 284 A HA 0.528 4.848 4.320 -0.001 0.000 0.295 284 A C -0.821 176.752 177.584 -0.018 0.000 1.067 284 A CA -0.761 51.281 52.037 0.008 0.000 0.683 284 A CB 0.798 19.817 19.000 0.031 0.000 1.281 284 A HN 0.581 nan 8.150 nan 0.000 0.407 285 C N 0.998 120.281 119.300 -0.029 0.000 2.596 285 C HA 0.373 4.832 4.460 -0.001 0.000 0.414 285 C C 1.909 176.871 174.990 -0.047 0.000 1.396 285 C CA 1.270 60.247 59.018 -0.068 0.000 1.698 285 C CB -0.124 27.564 27.740 -0.086 0.000 2.572 285 C HN 1.078 nan 8.230 nan 0.000 0.604 286 G N 2.006 110.781 108.800 -0.040 0.000 2.777 286 G HA2 0.486 4.445 3.960 -0.001 0.000 0.211 286 G HA3 0.486 4.445 3.960 -0.001 0.000 0.211 286 G C 0.591 175.436 174.900 -0.092 0.000 1.149 286 G CA 0.799 45.862 45.100 -0.062 0.000 0.785 286 G HN 1.156 nan 8.290 nan 0.000 0.536 287 G N -1.031 107.718 108.800 -0.085 0.000 2.341 287 G HA2 0.361 4.321 3.960 -0.001 0.000 0.299 287 G HA3 0.361 4.321 3.960 -0.001 0.000 0.299 287 G C -0.198 174.625 174.900 -0.128 0.000 1.274 287 G CA -0.287 44.741 45.100 -0.120 0.000 0.853 287 G HN -0.128 nan 8.290 nan 0.000 0.493 288 E N -0.289 119.824 120.200 -0.145 0.000 2.340 288 E HA 0.036 4.385 4.350 -0.001 0.000 0.194 288 E C 1.128 177.648 176.600 -0.133 0.000 0.996 288 E CA 0.181 56.498 56.400 -0.138 0.000 0.869 288 E CB 0.295 29.926 29.700 -0.115 0.000 0.835 288 E HN 0.499 nan 8.360 nan 0.000 0.493 289 Q N 1.730 121.430 119.800 -0.167 0.000 2.289 289 Q HA 0.028 4.368 4.340 -0.001 0.000 0.273 289 Q C -0.636 175.445 176.000 0.134 0.000 1.029 289 Q CA 0.323 56.070 55.803 -0.095 0.000 0.896 289 Q CB 0.426 28.974 28.738 -0.317 0.000 1.182 289 Q HN -0.149 nan 8.270 nan 0.000 0.385 290 K N 3.595 124.058 120.400 0.104 0.000 2.263 290 K HA 0.099 4.419 4.320 -0.001 0.000 0.282 290 K C -0.941 175.813 176.600 0.255 0.000 1.089 290 K CA -0.483 55.874 56.287 0.117 0.000 0.907 290 K CB 0.670 33.040 32.500 -0.217 0.000 1.148 290 K HN 0.495 nan 8.250 nan 0.000 0.470 291 D N 2.029 122.676 120.400 0.412 0.000 2.339 291 D HA -0.002 4.638 4.640 -0.001 0.000 0.256 291 D C 0.751 177.162 176.300 0.184 0.000 1.214 291 D CA 0.115 54.255 54.000 0.234 0.000 0.877 291 D CB 0.576 41.249 40.800 -0.211 0.000 1.111 291 D HN 0.466 nan 8.370 nan 0.000 0.478 292 H N 3.343 122.554 119.070 0.234 0.000 2.482 292 H HA 0.182 4.737 4.556 -0.001 0.000 0.286 292 H C 1.549 176.864 175.328 -0.022 0.000 1.017 292 H CA 0.853 56.940 56.048 0.065 0.000 1.322 292 H CB 0.112 29.909 29.762 0.059 0.000 1.426 292 H HN 0.671 nan 8.280 nan 0.000 0.546 293 G N 1.043 109.903 108.800 0.100 0.000 2.553 293 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.242 293 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.242 293 G C -0.530 174.403 174.900 0.055 0.000 1.277 293 G CA 0.072 45.130 45.100 -0.071 0.000 0.910 293 G HN 0.453 nan 8.290 nan 0.000 0.576 294 F N -1.785 118.162 119.950 -0.005 0.000 2.654 294 F HA 0.806 5.333 4.527 -0.001 0.000 0.308 294 F C -0.540 175.248 175.800 -0.020 0.000 1.108 294 F CA -0.788 57.206 58.000 -0.010 0.000 0.957 294 F CB 1.512 40.506 39.000 -0.010 0.000 1.309 294 F HN 0.830 nan 8.300 nan 0.000 0.446 295 E N 1.729 122.037 120.200 0.179 0.000 2.383 295 E HA 0.587 4.936 4.350 -0.001 0.000 0.264 295 E C -1.281 175.426 176.600 0.178 0.000 1.050 295 E CA -0.389 56.066 56.400 0.092 0.000 0.896 295 E CB 1.321 31.055 29.700 0.056 0.000 0.982 295 E HN 0.609 nan 8.360 nan 0.000 0.424 322 P HA 0.073 nan 4.420 nan 0.000 0.259 322 P C -0.519 176.745 177.300 -0.059 0.000 1.635 322 P CA 0.300 63.377 63.100 -0.039 0.000 1.199 322 P CB 0.425 32.100 31.700 -0.042 0.000 1.850 323 T N 2.981 117.499 114.554 -0.060 0.000 2.841 323 T HA 0.504 4.853 4.350 -0.001 0.000 0.283 323 T C -2.688 171.929 174.700 -0.138 0.000 1.000 323 T CA -2.187 59.856 62.100 -0.096 0.000 0.977 323 T CB 0.859 69.701 68.868 -0.044 0.000 0.979 323 T HN 0.017 nan 8.240 nan 0.000 0.446 324 P HA 0.411 nan 4.420 nan 0.000 0.268 324 P C -1.265 175.947 177.300 -0.147 0.000 1.204 324 P CA -0.195 62.685 63.100 -0.367 0.000 0.768 324 P CB 0.621 31.721 31.700 -1.000 0.000 0.842 325 S N 1.946 117.643 115.700 -0.006 0.000 2.649 325 S HA 0.197 4.667 4.470 -0.001 0.000 0.274 325 S C -0.850 173.838 174.600 0.146 0.000 1.176 325 S CA -0.503 57.760 58.200 0.106 0.000 0.988 325 S CB 0.642 63.893 63.200 0.086 0.000 1.071 325 S HN 0.617 nan 8.310 nan 0.000 0.478 326 D N 1.497 122.029 120.400 0.219 0.000 2.870 326 D HA -0.143 4.497 4.640 -0.001 0.000 0.228 326 D C -0.419 175.995 176.300 0.191 0.000 1.147 326 D CA 0.843 54.961 54.000 0.198 0.000 0.757 326 D CB -0.710 40.143 40.800 0.088 0.000 1.091 326 D HN 0.316 nan 8.370 nan 0.000 0.429 327 I N 0.453 121.181 120.570 0.263 0.000 2.392 327 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 327 I C 0.078 176.429 176.117 0.391 0.000 0.985 327 I CA -0.502 60.963 61.300 0.275 0.000 1.221 327 I CB 1.198 39.261 38.000 0.106 0.000 1.366 327 I HN -0.083 nan 8.210 nan 0.000 0.467 328 F N 6.657 126.733 119.950 0.211 0.000 2.617 328 F HA 0.483 5.010 4.527 -0.001 0.000 0.325 328 F C -1.076 174.778 175.800 0.090 0.000 1.179 328 F CA -0.573 57.517 58.000 0.149 0.000 0.965 328 F CB 1.368 40.420 39.000 0.088 0.000 1.232 328 F HN 0.050 nan 8.300 nan 0.000 0.461 329 V N 5.041 124.666 119.914 -0.483 0.000 2.313 329 V HA 0.323 4.443 4.120 -0.001 0.000 0.278 329 V C -0.004 175.653 176.094 -0.729 0.000 1.017 329 V CA -0.674 61.317 62.300 -0.515 0.000 0.823 329 V CB 1.093 32.602 31.823 -0.523 0.000 1.010 329 V HN 0.770 nan 8.190 nan 0.000 0.443 330 S N 5.164 120.492 115.700 -0.620 0.000 2.465 330 S HA 0.541 5.010 4.470 -0.001 0.000 0.279 330 S C -0.797 173.638 174.600 -0.275 0.000 1.201 330 S CA -0.259 57.752 58.200 -0.315 0.000 1.053 330 S CB 0.000 63.183 63.200 -0.030 0.000 0.953 330 S HN 0.478 nan 8.310 nan 0.000 0.488 331 Y N 2.991 123.256 120.300 -0.058 0.000 2.323 331 Y HA 0.235 4.785 4.550 -0.001 0.000 0.331 331 Y C 1.811 177.533 175.900 -0.297 0.000 1.092 331 Y CA -0.344 57.675 58.100 -0.135 0.000 1.150 331 Y CB 1.555 39.976 38.460 -0.065 0.000 1.200 331 Y HN 0.824 nan 8.280 nan 0.000 0.472 332 S N 0.097 115.544 115.700 -0.420 0.000 2.383 332 S HA -0.047 4.423 4.470 -0.001 0.000 0.227 332 S C 0.784 175.319 174.600 -0.107 0.000 1.026 332 S CA 1.076 58.830 58.200 -0.744 0.000 0.981 332 S CB -0.072 62.729 63.200 -0.665 0.000 0.818 332 S HN 0.631 nan 8.310 nan 0.000 0.472 333 T N 0.019 114.590 114.554 0.029 0.000 2.896 333 T HA 0.536 4.886 4.350 -0.001 0.000 0.297 333 T C -1.359 173.448 174.700 0.179 0.000 1.108 333 T CA -0.965 61.224 62.100 0.147 0.000 1.004 333 T CB 0.950 69.898 68.868 0.132 0.000 1.159 333 T HN 0.217 nan 8.240 nan 0.000 0.499 334 F N 4.401 124.417 119.950 0.110 0.000 2.572 334 F HA 0.372 4.899 4.527 -0.001 0.000 0.370 334 F C -1.921 173.934 175.800 0.091 0.000 1.103 334 F CA -1.386 56.681 58.000 0.112 0.000 1.286 334 F CB 0.605 39.722 39.000 0.195 0.000 1.105 334 F HN 0.365 nan 8.300 nan 0.000 0.583 335 P HA 0.143 nan 4.420 nan 0.000 0.261 335 P C 0.344 177.566 177.300 -0.129 0.000 1.183 335 P CA 1.652 64.519 63.100 -0.388 0.000 0.761 335 P CB 0.346 31.696 31.700 -0.583 0.000 0.785 336 G N 1.495 110.218 108.800 -0.128 0.000 2.232 336 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.226 336 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.226 336 G C -0.023 174.674 174.900 -0.339 0.000 0.996 336 G CA -0.560 44.410 45.100 -0.218 0.000 0.626 336 G HN 0.398 nan 8.290 nan 0.000 0.509 337 F N 0.203 120.185 119.950 0.053 0.000 2.461 337 F HA 0.731 5.258 4.527 -0.000 0.000 0.332 337 F C 0.916 176.684 175.800 -0.053 0.000 1.073 337 F CA -0.928 57.097 58.000 0.042 0.000 1.017 337 F CB 1.517 40.597 39.000 0.133 0.000 1.301 337 F HN -0.014 nan 8.300 nan 0.000 0.492 338 V N 0.964 120.962 119.914 0.139 0.000 2.607 338 V HA 0.266 4.386 4.120 -0.001 0.000 0.289 338 V C -0.149 175.763 176.094 -0.303 0.000 1.053 338 V CA -0.358 61.818 62.300 -0.207 0.000 0.996 338 V CB 1.524 33.078 31.823 -0.448 0.000 0.995 338 V HN 0.680 nan 8.190 nan 0.000 0.476 339 S N 4.321 119.775 115.700 -0.410 0.000 2.462 339 S HA 0.514 4.984 4.470 -0.001 0.000 0.294 339 S C -1.050 173.143 174.600 -0.678 0.000 1.144 339 S CA -0.611 57.387 58.200 -0.335 0.000 1.088 339 S CB 0.344 63.449 63.200 -0.158 0.000 1.009 339 S HN 0.515 nan 8.310 nan 0.000 0.484 340 W N 3.602 124.611 121.300 -0.484 0.000 2.376 340 W HA 0.651 5.310 4.660 -0.001 0.000 0.322 340 W C 0.639 176.735 176.519 -0.705 0.000 1.160 340 W CA -0.705 56.145 57.345 -0.824 0.000 1.218 340 W CB 0.719 29.108 29.460 -1.785 0.000 1.205 340 W HN 0.579 nan 8.180 nan 0.000 0.559 341 R N 1.612 121.959 120.500 -0.256 0.000 2.808 341 R HA 0.415 4.755 4.340 -0.001 0.000 0.272 341 R C -1.796 174.520 176.300 0.027 0.000 0.995 341 R CA -0.694 55.350 56.100 -0.093 0.000 0.917 341 R CB 1.872 32.138 30.300 -0.057 0.000 1.217 341 R HN 0.421 nan 8.270 nan 0.000 0.471 342 D N 1.955 122.414 120.400 0.100 0.000 2.649 342 D HA 0.377 5.016 4.640 -0.001 0.000 0.249 342 D C -2.049 174.310 176.300 0.098 0.000 1.112 342 D CA -2.404 51.678 54.000 0.137 0.000 0.850 342 D CB 2.535 43.455 40.800 0.201 0.000 1.399 342 D HN 0.239 nan 8.370 nan 0.000 0.503 343 P HA -0.064 nan 4.420 nan 0.000 0.219 343 P C 0.575 177.912 177.300 0.062 0.000 1.146 343 P CA 1.148 64.287 63.100 0.066 0.000 0.808 343 P CB 0.368 32.106 31.700 0.062 0.000 0.779 344 K N -2.016 118.426 120.400 0.070 0.000 2.438 344 K HA 0.209 4.529 4.320 -0.001 0.000 0.206 344 K C 1.345 177.984 176.600 0.065 0.000 1.081 344 K CA 0.212 56.535 56.287 0.060 0.000 1.053 344 K CB 0.378 32.910 32.500 0.053 0.000 0.908 344 K HN -0.173 nan 8.250 nan 0.000 0.556 345 S N -0.491 115.261 115.700 0.087 0.000 2.604 345 S HA 0.306 4.775 4.470 -0.001 0.000 0.235 345 S C 0.363 175.028 174.600 0.109 0.000 1.043 345 S CA 0.464 58.722 58.200 0.096 0.000 0.997 345 S CB 0.526 63.798 63.200 0.120 0.000 0.956 345 S HN 0.572 nan 8.310 nan 0.000 0.535 346 G N 1.409 110.274 108.800 0.108 0.000 2.728 346 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.294 346 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.294 346 G C -0.336 174.656 174.900 0.154 0.000 1.342 346 G CA -0.380 44.784 45.100 0.106 0.000 0.866 346 G HN 1.368 nan 8.290 nan 0.000 0.534 347 S N -0.102 115.685 115.700 0.145 0.000 2.549 347 S HA 0.308 4.778 4.470 -0.001 0.000 0.279 347 S C 1.314 176.118 174.600 0.340 0.000 1.321 347 S CA 0.617 58.928 58.200 0.184 0.000 1.054 347 S CB 0.767 64.072 63.200 0.174 0.000 0.899 347 S HN 0.838 nan 8.310 nan 0.000 0.497 348 W N 1.837 123.257 121.300 0.200 0.000 2.290 348 W HA -0.238 4.422 4.660 0.000 0.000 0.328 348 W C 2.200 178.840 176.519 0.202 0.000 1.272 348 W CA 1.450 58.909 57.345 0.191 0.000 1.262 348 W CB -1.802 27.794 29.460 0.228 0.000 1.151 348 W HN 1.020 nan 8.180 nan 0.000 0.473 349 Y N 0.737 121.268 120.300 0.386 0.000 2.081 349 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 349 Y C 2.401 178.404 175.900 0.171 0.000 1.163 349 Y CA 2.804 61.060 58.100 0.260 0.000 1.135 349 Y CB -0.970 37.633 38.460 0.239 0.000 0.970 349 Y HN -0.225 nan 8.280 nan 0.000 0.498 350 V N 0.883 120.798 119.914 0.002 0.000 2.307 350 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 350 V C 2.429 178.450 176.094 -0.122 0.000 1.045 350 V CA 2.230 64.414 62.300 -0.194 0.000 1.024 350 V CB -0.776 31.030 31.823 -0.028 0.000 0.651 350 V HN 0.525 nan 8.190 nan 0.000 0.449 351 E N -0.007 120.203 120.200 0.016 0.000 2.118 351 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 351 E C 2.169 178.771 176.600 0.002 0.000 0.992 351 E CA 1.976 58.390 56.400 0.022 0.000 0.804 351 E CB -0.077 29.676 29.700 0.089 0.000 0.741 351 E HN 0.653 nan 8.360 nan 0.000 0.458 352 T N 1.745 116.316 114.554 0.027 0.000 2.737 352 T HA -0.131 4.219 4.350 -0.001 0.000 0.265 352 T C 1.920 176.618 174.700 -0.004 0.000 1.038 352 T CA 1.086 63.209 62.100 0.038 0.000 1.144 352 T CB -0.309 68.617 68.868 0.096 0.000 0.866 352 T HN 0.214 nan 8.240 nan 0.000 0.434 353 L N 1.006 122.147 121.223 -0.137 0.000 2.012 353 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 353 L C 2.350 179.066 176.870 -0.256 0.000 1.073 353 L CA 2.125 56.824 54.840 -0.236 0.000 0.748 353 L CB -0.398 41.316 42.059 -0.574 0.000 0.891 353 L HN 0.217 nan 8.230 nan 0.000 0.431 354 D N -0.523 119.709 120.400 -0.280 0.000 2.117 354 D HA -0.286 4.354 4.640 -0.001 0.000 0.197 354 D C 1.878 178.145 176.300 -0.055 0.000 0.987 354 D CA 1.484 55.353 54.000 -0.220 0.000 0.829 354 D CB -0.073 40.617 40.800 -0.183 0.000 0.961 354 D HN 0.474 nan 8.370 nan 0.000 0.460 355 D N -0.243 120.146 120.400 -0.017 0.000 2.092 355 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 355 D C 2.109 178.468 176.300 0.099 0.000 0.994 355 D CA 0.999 55.016 54.000 0.028 0.000 0.828 355 D CB -0.229 40.593 40.800 0.037 0.000 0.963 355 D HN 0.222 nan 8.370 nan 0.000 0.450 356 I N 0.060 120.743 120.570 0.188 0.000 2.179 356 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 356 I C 2.323 178.689 176.117 0.416 0.000 1.088 356 I CA 0.864 62.382 61.300 0.363 0.000 1.357 356 I CB -1.232 37.001 38.000 0.389 0.000 1.051 356 I HN 0.024 nan 8.210 nan 0.000 0.409 357 F N 1.570 121.554 119.950 0.056 0.000 2.202 357 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 357 F C 2.532 178.309 175.800 -0.039 0.000 1.082 357 F CA 1.611 59.607 58.000 -0.007 0.000 1.313 357 F CB -0.750 38.138 39.000 -0.186 0.000 1.024 357 F HN 0.188 nan 8.300 nan 0.000 0.495 358 E N 0.065 120.336 120.200 0.118 0.000 2.007 358 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 358 E C 2.158 178.694 176.600 -0.107 0.000 0.999 358 E CA 1.623 58.015 56.400 -0.013 0.000 0.811 358 E CB -0.479 29.197 29.700 -0.041 0.000 0.762 358 E HN 0.175 nan 8.360 nan 0.000 0.450 359 Q N -1.123 118.555 119.800 -0.204 0.000 2.170 359 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 359 Q C 1.482 177.001 176.000 -0.802 0.000 0.976 359 Q CA 1.636 57.070 55.803 -0.615 0.000 0.858 359 Q CB -0.082 28.151 28.738 -0.842 0.000 0.907 359 Q HN 0.511 nan 8.270 nan 0.000 0.433 360 W N -1.789 119.581 121.300 0.116 0.000 2.773 360 W HA 0.394 5.054 4.660 -0.001 0.000 0.297 360 W C 1.962 178.541 176.519 0.100 0.000 1.050 360 W CA 0.095 57.526 57.345 0.144 0.000 1.467 360 W CB -0.383 29.121 29.460 0.074 0.000 0.977 360 W HN -0.041 nan 8.180 nan 0.000 0.573 361 A N 1.616 124.538 122.820 0.169 0.000 2.054 361 A HA -0.342 3.977 4.320 -0.001 0.000 0.223 361 A C 1.892 179.586 177.584 0.184 0.000 1.169 361 A CA 2.446 54.514 52.037 0.052 0.000 0.655 361 A CB -1.302 17.638 19.000 -0.100 0.000 0.812 361 A HN 0.601 nan 8.150 nan 0.000 0.462 362 H N -0.270 118.852 119.070 0.087 0.000 2.462 362 H HA 0.008 4.564 4.556 -0.001 0.000 0.292 362 H C 1.449 176.856 175.328 0.131 0.000 1.049 362 H CA 1.899 57.999 56.048 0.086 0.000 1.334 362 H CB -0.385 29.395 29.762 0.030 0.000 1.404 362 H HN 0.567 nan 8.280 nan 0.000 0.544 363 S N -1.179 114.297 115.700 -0.373 0.000 2.733 363 S HA 0.284 4.754 4.470 -0.001 0.000 0.247 363 S C -0.036 174.629 174.600 0.108 0.000 1.043 363 S CA -0.787 57.239 58.200 -0.291 0.000 1.066 363 S CB 0.919 63.822 63.200 -0.495 0.000 1.045 363 S HN 0.393 nan 8.310 nan 0.000 0.586 364 E N 2.278 122.603 120.200 0.209 0.000 2.340 364 E HA 0.271 4.620 4.350 -0.001 0.000 0.273 364 E C -1.466 175.111 176.600 -0.037 0.000 0.891 364 E CA -0.918 55.584 56.400 0.170 0.000 0.757 364 E CB 1.565 31.307 29.700 0.070 0.000 1.231 364 E HN 0.487 nan 8.360 nan 0.000 0.439 365 D N 2.120 122.253 120.400 -0.444 0.000 2.357 365 D HA -0.038 4.601 4.640 -0.001 0.000 0.242 365 D C 1.185 177.227 176.300 -0.430 0.000 1.153 365 D CA -0.453 53.006 54.000 -0.902 0.000 0.918 365 D CB 1.565 41.649 40.800 -1.193 0.000 1.181 365 D HN 0.319 nan 8.370 nan 0.000 0.435 366 L N 1.366 122.327 121.223 -0.436 0.000 2.010 366 L HA -0.331 4.008 4.340 -0.001 0.000 0.219 366 L C 2.448 179.248 176.870 -0.117 0.000 1.077 366 L CA 2.051 56.755 54.840 -0.226 0.000 0.773 366 L CB -0.859 40.973 42.059 -0.378 0.000 0.892 366 L HN 0.501 nan 8.230 nan 0.000 0.436 367 Q N -1.244 118.438 119.800 -0.195 0.000 2.050 367 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 367 Q C 2.263 178.276 176.000 0.020 0.000 0.980 367 Q CA 1.826 57.614 55.803 -0.026 0.000 0.840 367 Q CB -0.281 28.439 28.738 -0.030 0.000 0.898 367 Q HN 0.581 nan 8.270 nan 0.000 0.424 368 S N 1.178 116.841 115.700 -0.061 0.000 2.374 368 S HA -0.150 4.320 4.470 -0.001 0.000 0.227 368 S C 2.011 176.605 174.600 -0.010 0.000 1.037 368 S CA 1.025 59.194 58.200 -0.051 0.000 1.024 368 S CB -0.325 62.817 63.200 -0.097 0.000 0.861 368 S HN 0.265 nan 8.310 nan 0.000 0.456 369 L N 0.935 122.166 121.223 0.015 0.000 2.012 369 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 369 L C 2.186 179.194 176.870 0.230 0.000 1.073 369 L CA 0.935 55.840 54.840 0.110 0.000 0.748 369 L CB -0.631 41.469 42.059 0.068 0.000 0.891 369 L HN 0.308 nan 8.230 nan 0.000 0.431 370 L N -0.350 121.045 121.223 0.287 0.000 2.275 370 L HA -0.162 4.178 4.340 -0.001 0.000 0.215 370 L C 2.415 179.430 176.870 0.242 0.000 1.119 370 L CA 1.529 56.575 54.840 0.342 0.000 0.790 370 L CB -0.910 41.412 42.059 0.437 0.000 0.919 370 L HN 0.336 nan 8.230 nan 0.000 0.443 371 L N -0.959 120.357 121.223 0.156 0.000 2.027 371 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 371 L C 2.771 179.696 176.870 0.091 0.000 1.074 371 L CA 0.955 55.858 54.840 0.107 0.000 0.745 371 L CB -0.415 41.674 42.059 0.050 0.000 0.898 371 L HN 0.176 nan 8.230 nan 0.000 0.433 372 R N -0.407 120.133 120.500 0.066 0.000 2.096 372 R HA -0.168 4.171 4.340 -0.001 0.000 0.240 372 R C 2.240 178.610 176.300 0.117 0.000 1.139 372 R CA 1.600 57.732 56.100 0.052 0.000 0.952 372 R CB -0.677 29.634 30.300 0.018 0.000 0.854 372 R HN 0.175 nan 8.270 nan 0.000 0.436 373 V N 0.891 120.914 119.914 0.181 0.000 2.295 373 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 373 V C 2.447 178.667 176.094 0.210 0.000 1.049 373 V CA 2.042 64.469 62.300 0.211 0.000 1.024 373 V CB -0.768 31.220 31.823 0.276 0.000 0.648 373 V HN 0.452 nan 8.190 nan 0.000 0.447 374 A N 0.256 123.204 122.820 0.213 0.000 1.933 374 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 374 A C 2.101 179.758 177.584 0.122 0.000 1.175 374 A CA 2.195 54.346 52.037 0.191 0.000 0.628 374 A CB -0.769 18.340 19.000 0.180 0.000 0.814 374 A HN 0.588 nan 8.150 nan 0.000 0.444 375 N N 0.401 119.156 118.700 0.091 0.000 2.106 375 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 375 N C 1.813 177.343 175.510 0.033 0.000 1.029 375 N CA 2.005 55.083 53.050 0.048 0.000 0.848 375 N CB -0.499 38.006 38.487 0.030 0.000 1.007 375 N HN 0.337 nan 8.380 nan 0.000 0.423 376 A N 0.333 123.182 122.820 0.049 0.000 1.851 376 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 376 A C 2.478 180.056 177.584 -0.011 0.000 1.195 376 A CA 2.098 54.149 52.037 0.023 0.000 0.622 376 A CB -1.131 17.900 19.000 0.052 0.000 0.831 376 A HN 0.167 nan 8.150 nan 0.000 0.444 377 V N 1.295 121.236 119.914 0.046 0.000 2.469 377 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 377 V C 2.872 178.957 176.094 -0.016 0.000 1.064 377 V CA 2.281 64.603 62.300 0.036 0.000 1.066 377 V CB -1.118 30.844 31.823 0.232 0.000 0.667 377 V HN 0.826 nan 8.190 nan 0.000 0.461 378 S N 0.955 116.663 115.700 0.013 0.000 2.469 378 S HA -0.123 4.346 4.470 -0.001 0.000 0.238 378 S C 1.783 176.326 174.600 -0.094 0.000 0.998 378 S CA 1.420 59.607 58.200 -0.022 0.000 0.957 378 S CB -0.508 62.683 63.200 -0.014 0.000 0.764 378 S HN 0.721 nan 8.310 nan 0.000 0.514 379 V N -2.140 117.703 119.914 -0.119 0.000 3.647 379 V HA 0.369 4.488 4.120 -0.001 0.000 0.279 379 V C 0.614 176.579 176.094 -0.215 0.000 1.314 379 V CA -0.470 61.743 62.300 -0.145 0.000 1.125 379 V CB -0.705 31.052 31.823 -0.111 0.000 0.907 379 V HN 0.215 nan 8.190 nan 0.000 0.434 380 K N 1.038 121.240 120.400 -0.330 0.000 2.136 380 K HA 0.480 4.799 4.320 -0.001 0.000 0.237 380 K C 1.173 177.492 176.600 -0.468 0.000 1.048 380 K CA 0.389 56.341 56.287 -0.558 0.000 0.880 380 K CB -0.024 31.771 32.500 -1.174 0.000 1.105 380 K HN 0.526 nan 8.250 nan 0.000 0.507 381 G N 0.565 109.070 108.800 -0.493 0.000 2.521 381 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.939 381 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.939 381 G C 0.843 175.672 174.900 -0.118 0.000 1.342 381 G CA 0.421 45.432 45.100 -0.148 0.000 0.898 381 G HN 0.628 nan 8.290 nan 0.000 0.521 382 I N -1.017 119.482 120.570 -0.118 0.000 2.400 382 I HA 0.093 4.263 4.170 -0.001 0.000 0.248 382 I C 0.960 176.916 176.117 -0.269 0.000 1.109 382 I CA 0.597 61.772 61.300 -0.209 0.000 1.425 382 I CB -0.193 37.647 38.000 -0.267 0.000 1.094 382 I HN 0.305 nan 8.210 nan 0.000 0.425 383 Y N 2.273 122.429 120.300 -0.240 0.000 2.299 383 Y HA 0.244 4.793 4.550 -0.001 0.000 0.326 383 Y C 0.437 176.286 175.900 -0.086 0.000 1.164 383 Y CA -0.671 57.284 58.100 -0.241 0.000 1.234 383 Y CB 0.706 38.819 38.460 -0.578 0.000 1.219 383 Y HN -0.131 nan 8.280 nan 0.000 0.497 384 K N 2.733 123.248 120.400 0.192 0.000 2.098 384 K HA 0.340 4.660 4.320 -0.001 0.000 0.258 384 K C -0.972 175.801 176.600 0.289 0.000 0.973 384 K CA -0.798 55.585 56.287 0.160 0.000 0.898 384 K CB 1.696 34.173 32.500 -0.037 0.000 1.057 384 K HN 0.705 nan 8.250 nan 0.000 0.447 385 Q N 1.646 121.640 119.800 0.323 0.000 2.289 385 Q HA 0.429 4.768 4.340 -0.001 0.000 0.270 385 Q C -1.575 174.550 176.000 0.208 0.000 1.038 385 Q CA -0.641 55.370 55.803 0.347 0.000 0.812 385 Q CB 1.617 30.733 28.738 0.629 0.000 1.300 385 Q HN 0.457 nan 8.270 nan 0.000 0.427 386 M N 5.885 125.572 119.600 0.145 0.000 2.065 386 M HA 0.462 4.942 4.480 -0.001 0.000 0.308 386 M C -2.603 173.831 176.300 0.223 0.000 0.939 386 M CA -1.946 53.434 55.300 0.135 0.000 0.890 386 M CB 1.259 33.871 32.600 0.020 0.000 1.383 386 M HN 0.323 nan 8.290 nan 0.000 0.381 387 P HA 0.527 nan 4.420 nan 0.000 0.268 387 P C -0.185 177.267 177.300 0.254 0.000 1.208 387 P CA -0.052 63.193 63.100 0.243 0.000 0.777 387 P CB 0.812 32.696 31.700 0.307 0.000 0.875 388 G N -0.364 108.596 108.800 0.266 0.000 2.451 388 G HA2 0.548 4.507 3.960 -0.001 0.000 0.292 388 G HA3 0.548 4.507 3.960 -0.001 0.000 0.292 388 G C -1.583 173.481 174.900 0.273 0.000 1.427 388 G CA -0.503 44.747 45.100 0.250 0.000 0.792 388 G HN 0.734 nan 8.290 nan 0.000 0.498 389 C N -1.874 117.531 119.300 0.176 0.000 3.173 389 C HA 0.910 5.369 4.460 -0.001 0.000 0.310 389 C C -0.737 174.259 174.990 0.011 0.000 1.306 389 C CA -1.264 57.806 59.018 0.088 0.000 1.426 389 C CB 0.675 28.201 27.740 -0.357 0.000 1.800 389 C HN 0.567 nan 8.230 nan 0.000 0.470 393 F N 2.376 122.436 119.950 0.184 0.000 2.791 393 F HA 0.426 4.952 4.527 -0.001 0.000 0.308 393 F C 0.788 176.699 175.800 0.185 0.000 1.138 393 F CA -0.151 57.937 58.000 0.146 0.000 1.294 393 F CB 0.515 39.584 39.000 0.114 0.000 0.975 393 F HN 0.244 nan 8.300 nan 0.000 0.512 394 L N 0.153 121.577 121.223 0.334 0.000 2.456 394 L HA 0.320 4.659 4.340 -0.001 0.000 0.257 394 L C 1.293 178.298 176.870 0.226 0.000 1.162 394 L CA -0.094 54.956 54.840 0.349 0.000 0.808 394 L CB 1.109 43.381 42.059 0.354 0.000 1.136 394 L HN 0.171 nan 8.230 nan 0.000 0.466 395 R N 0.186 120.814 120.500 0.214 0.000 2.307 395 R HA 0.222 4.562 4.340 -0.001 0.000 0.200 395 R C -0.312 175.865 176.300 -0.205 0.000 0.893 395 R CA 0.224 56.334 56.100 0.017 0.000 1.042 395 R CB 0.567 30.896 30.300 0.049 0.000 1.059 395 R HN 0.519 nan 8.270 nan 0.000 0.530 396 K N 0.087 120.200 120.400 -0.478 0.000 2.469 396 K HA 0.374 4.693 4.320 -0.001 0.000 0.268 396 K C -0.966 175.397 176.600 -0.394 0.000 1.027 396 K CA -0.955 54.991 56.287 -0.568 0.000 0.893 396 K CB 1.871 33.804 32.500 -0.944 0.000 1.460 396 K HN -0.212 nan 8.250 nan 0.000 0.449 397 K N 0.831 121.071 120.400 -0.267 0.000 2.202 397 K HA 0.311 4.631 4.320 -0.001 0.000 0.264 397 K C -0.792 175.688 176.600 -0.200 0.000 1.010 397 K CA -0.659 55.486 56.287 -0.237 0.000 0.940 397 K CB 0.477 32.851 32.500 -0.210 0.000 0.983 397 K HN 0.228 nan 8.250 nan 0.000 0.475 398 L N 3.069 124.082 121.223 -0.349 0.000 2.343 398 L HA 0.417 4.756 4.340 -0.001 0.000 0.278 398 L C -1.680 174.826 176.870 -0.607 0.000 0.996 398 L CA -0.247 54.414 54.840 -0.299 0.000 0.831 398 L CB 0.612 42.493 42.059 -0.297 0.000 1.232 398 L HN 0.402 nan 8.230 nan 0.000 0.413 399 F N 5.091 124.918 119.950 -0.204 0.000 2.426 399 F HA 0.497 5.023 4.527 -0.001 0.000 0.348 399 F C -0.085 175.623 175.800 -0.154 0.000 1.124 399 F CA -0.352 57.550 58.000 -0.163 0.000 1.008 399 F CB 1.079 40.030 39.000 -0.080 0.000 1.139 399 F HN 0.266 nan 8.300 nan 0.000 0.452 400 F N 1.793 121.815 119.950 0.120 0.000 2.450 400 F HA 0.241 4.768 4.527 -0.001 0.000 0.339 400 F C 0.671 176.487 175.800 0.027 0.000 1.146 400 F CA -0.595 57.463 58.000 0.096 0.000 1.267 400 F CB 0.616 39.669 39.000 0.088 0.000 1.178 400 F HN 0.261 nan 8.300 nan 0.000 0.585 401 K N 1.773 122.264 120.400 0.152 0.000 2.349 401 K HA 0.202 4.521 4.320 -0.001 0.000 0.289 401 K C -0.463 176.019 176.600 -0.196 0.000 1.064 401 K CA -0.161 56.033 56.287 -0.154 0.000 0.947 401 K CB -0.008 32.231 32.500 -0.435 0.000 1.007 401 K HN 0.702 nan 8.250 nan 0.000 0.478 402 T N 1.296 115.799 114.554 -0.085 0.000 2.943 402 T HA 0.362 4.711 4.350 -0.001 0.000 0.284 402 T C 0.127 174.869 174.700 0.070 0.000 1.015 402 T CA -0.504 61.608 62.100 0.020 0.000 1.042 402 T CB 1.194 70.119 68.868 0.096 0.000 1.055 402 T HN 0.728 nan 8.240 nan 0.000 0.500 403 S N 0.000 115.789 115.700 0.149 0.000 2.498 403 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 403 S CA 0.000 58.304 58.200 0.174 0.000 1.107 403 S CB 0.000 63.243 63.200 0.072 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517