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 2x39_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITXXXXXX XXXXXXXXXX XQEMFEDFDY IADW 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.445 176.600 -0.258 0.000 0.988 146 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 146 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 147 V N 2.046 121.756 119.914 -0.340 0.000 2.680 147 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 147 V C -0.214 175.439 176.094 -0.735 0.000 1.052 147 V CA -0.525 61.391 62.300 -0.640 0.000 0.908 147 V CB 1.574 32.847 31.823 -0.917 0.000 1.001 147 V HN 0.943 nan 8.190 nan 0.000 0.431 148 T N 0.842 115.019 114.554 -0.629 0.000 2.896 148 T HA 0.464 4.814 4.350 -0.000 0.000 0.297 148 T C 0.842 175.518 174.700 -0.040 0.000 1.108 148 T CA -0.865 61.065 62.100 -0.284 0.000 1.004 148 T CB 1.756 70.564 68.868 -0.101 0.000 1.159 148 T HN 0.291 nan 8.240 nan 0.000 0.499 149 M N 1.506 121.281 119.600 0.292 0.000 2.195 149 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 149 M C 1.477 178.044 176.300 0.445 0.000 1.066 149 M CA 1.754 57.353 55.300 0.499 0.000 1.089 149 M CB -1.641 31.157 32.600 0.329 0.000 1.377 149 M HN 0.727 nan 8.290 nan 0.000 0.411 150 N N 0.398 119.216 118.700 0.196 0.000 2.550 150 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 150 N C 0.581 176.079 175.510 -0.020 0.000 1.110 150 N CA 0.362 53.479 53.050 0.112 0.000 0.912 150 N CB 0.008 38.518 38.487 0.039 0.000 0.968 150 N HN 0.296 nan 8.380 nan 0.000 0.448 151 D N -0.248 120.058 120.400 -0.157 0.000 2.363 151 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 151 D C -0.522 175.247 176.300 -0.886 0.000 1.020 151 D CA 0.705 54.370 54.000 -0.559 0.000 0.892 151 D CB 0.167 40.470 40.800 -0.828 0.000 0.900 151 D HN 0.167 nan 8.370 nan 0.000 0.531 152 F N 0.608 120.507 119.950 -0.085 0.000 2.565 152 F HA 0.253 4.780 4.527 -0.000 0.000 0.313 152 F C 0.196 175.822 175.800 -0.291 0.000 1.091 152 F CA -1.244 56.611 58.000 -0.241 0.000 0.915 152 F CB 1.593 40.344 39.000 -0.415 0.000 1.208 152 F HN -0.379 nan 8.300 nan 0.000 0.453 153 D N 1.613 121.940 120.400 -0.121 0.000 2.225 153 D HA 0.170 4.810 4.640 -0.000 0.000 0.248 153 D C -1.038 175.106 176.300 -0.260 0.000 1.096 153 D CA 0.016 53.967 54.000 -0.081 0.000 0.863 153 D CB 1.152 41.936 40.800 -0.028 0.000 1.156 153 D HN 0.339 nan 8.370 nan 0.000 0.450 154 Y N 1.601 121.965 120.300 0.107 0.000 2.385 154 Y HA 0.216 4.766 4.550 -0.000 0.000 0.341 154 Y C 1.148 177.083 175.900 0.059 0.000 0.965 154 Y CA -0.466 57.684 58.100 0.083 0.000 1.180 154 Y CB 1.078 39.583 38.460 0.075 0.000 1.139 154 Y HN 0.226 nan 8.280 nan 0.000 0.502 155 L N 1.868 123.160 121.223 0.115 0.000 2.435 155 L HA 0.327 4.667 4.340 -0.000 0.000 0.195 155 L C 0.147 177.049 176.870 0.054 0.000 1.072 155 L CA 0.478 55.365 54.840 0.078 0.000 0.833 155 L CB 0.306 42.402 42.059 0.061 0.000 1.081 155 L HN 0.322 nan 8.230 nan 0.000 0.485 156 K N 0.672 121.085 120.400 0.022 0.000 2.543 156 K HA 0.359 4.679 4.320 -0.000 0.000 0.255 156 K C -1.655 174.944 176.600 -0.003 0.000 0.934 156 K CA -0.843 55.445 56.287 0.002 0.000 0.810 156 K CB 3.118 35.588 32.500 -0.050 0.000 1.315 156 K HN -0.190 nan 8.250 nan 0.000 0.433 157 L N 3.944 125.190 121.223 0.038 0.000 2.418 157 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 157 L C 0.310 177.191 176.870 0.019 0.000 1.135 157 L CA 0.555 55.425 54.840 0.051 0.000 0.870 157 L CB 0.147 42.274 42.059 0.114 0.000 1.154 157 L HN 0.739 nan 8.230 nan 0.000 0.462 158 L N 4.557 125.749 121.223 -0.052 0.000 2.470 158 L HA 0.463 4.803 4.340 -0.000 0.000 0.219 158 L C 0.976 177.817 176.870 -0.049 0.000 1.071 158 L CA 0.397 55.165 54.840 -0.120 0.000 0.850 158 L CB -0.104 41.816 42.059 -0.231 0.000 1.040 158 L HN 0.801 nan 8.230 nan 0.000 0.475 159 G N -0.240 108.445 108.800 -0.192 0.000 2.646 159 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 159 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 159 G C -1.751 172.925 174.900 -0.372 0.000 1.445 159 G CA -0.363 44.407 45.100 -0.551 0.000 0.814 159 G HN -0.188 nan 8.290 nan 0.000 0.495 160 K N 0.851 120.985 120.400 -0.444 0.000 2.762 160 K HA 0.459 4.779 4.320 -0.000 0.000 0.272 160 K C 0.155 176.728 176.600 -0.043 0.000 1.093 160 K CA -0.367 55.850 56.287 -0.116 0.000 1.048 160 K CB 0.841 33.370 32.500 0.047 0.000 1.304 160 K HN 0.916 nan 8.250 nan 0.000 0.511 161 G N 0.923 109.709 108.800 -0.024 0.000 2.535 161 G HA2 0.090 4.050 3.960 -0.000 0.000 0.282 161 G HA3 0.090 4.050 3.960 -0.000 0.000 0.282 161 G C 0.755 175.628 174.900 -0.044 0.000 1.350 161 G CA -0.156 44.939 45.100 -0.009 0.000 1.039 161 G HN 0.477 nan 8.290 nan 0.000 0.509 162 T N -0.291 114.170 114.554 -0.155 0.000 2.737 162 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 162 T C 1.678 176.194 174.700 -0.307 0.000 1.038 162 T CA 1.292 63.190 62.100 -0.337 0.000 1.144 162 T CB -0.310 68.145 68.868 -0.687 0.000 0.866 162 T HN 0.328 nan 8.240 nan 0.000 0.434 163 F N 0.942 120.920 119.950 0.047 0.000 2.731 163 F HA 0.441 4.968 4.527 -0.000 0.000 0.304 163 F C 1.367 177.194 175.800 0.046 0.000 1.133 163 F CA -0.407 57.624 58.000 0.051 0.000 1.380 163 F CB 0.376 39.417 39.000 0.070 0.000 1.079 163 F HN 0.257 nan 8.300 nan 0.000 0.550 164 G N 0.561 109.448 108.800 0.145 0.000 2.324 164 G HA2 0.336 4.295 3.960 -0.000 0.000 0.293 164 G HA3 0.336 4.295 3.960 -0.000 0.000 0.293 164 G C -1.926 173.011 174.900 0.062 0.000 1.297 164 G CA -1.178 43.985 45.100 0.104 0.000 0.853 164 G HN 0.054 nan 8.290 nan 0.000 0.535 165 K N -1.437 118.996 120.400 0.055 0.000 2.482 165 K HA 0.829 5.149 4.320 -0.000 0.000 0.257 165 K C -1.471 175.158 176.600 0.049 0.000 0.969 165 K CA -0.995 55.312 56.287 0.035 0.000 0.842 165 K CB 2.719 35.240 32.500 0.035 0.000 1.359 165 K HN 0.521 nan 8.250 nan 0.000 0.441 166 V N 2.682 122.612 119.914 0.027 0.000 2.448 166 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 166 V C -0.522 175.595 176.094 0.038 0.000 1.025 166 V CA -0.733 61.598 62.300 0.052 0.000 0.859 166 V CB 1.283 33.142 31.823 0.060 0.000 0.988 166 V HN 0.674 nan 8.190 nan 0.000 0.431 167 I N 4.770 125.377 120.570 0.063 0.000 2.509 167 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 167 I C -0.653 175.467 176.117 0.005 0.000 1.020 167 I CA -0.982 60.352 61.300 0.057 0.000 1.088 167 I CB 2.121 40.216 38.000 0.158 0.000 1.267 167 I HN 0.430 nan 8.210 nan 0.000 0.430 168 L N 8.737 129.911 121.223 -0.082 0.000 2.418 168 L HA 0.323 4.663 4.340 -0.000 0.000 0.274 168 L C -0.257 176.569 176.870 -0.073 0.000 1.135 168 L CA 0.282 55.009 54.840 -0.189 0.000 0.870 168 L CB 0.588 42.446 42.059 -0.336 0.000 1.154 168 L HN 0.398 nan 8.230 nan 0.000 0.462 169 V N 3.548 123.432 119.914 -0.050 0.000 2.864 169 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 169 V C -0.388 175.722 176.094 0.026 0.000 1.073 169 V CA -1.038 61.221 62.300 -0.068 0.000 0.956 169 V CB 1.785 33.489 31.823 -0.198 0.000 1.023 169 V HN 0.880 nan 8.190 nan 0.000 0.435 170 R N 1.773 122.243 120.500 -0.051 0.000 2.445 170 R HA 0.421 4.761 4.340 -0.000 0.000 0.308 170 R C -0.290 176.021 176.300 0.019 0.000 0.961 170 R CA -0.465 55.504 56.100 -0.219 0.000 0.862 170 R CB 1.590 31.613 30.300 -0.462 0.000 1.144 170 R HN 1.032 nan 8.270 nan 0.000 0.447 171 E N 3.670 123.934 120.200 0.106 0.000 2.217 171 E HA 0.004 4.354 4.350 -0.000 0.000 0.279 171 E C 0.117 176.612 176.600 -0.175 0.000 1.068 171 E CA 0.028 56.403 56.400 -0.042 0.000 0.882 171 E CB 0.885 30.709 29.700 0.207 0.000 1.039 171 E HN 0.530 nan 8.360 nan 0.000 0.418 172 K N 3.139 123.381 120.400 -0.263 0.000 2.057 172 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 172 K C 1.812 178.325 176.600 -0.145 0.000 1.049 172 K CA 1.402 57.578 56.287 -0.185 0.000 0.931 172 K CB -0.042 32.350 32.500 -0.180 0.000 0.714 172 K HN 0.543 nan 8.250 nan 0.000 0.440 173 A N 0.965 123.688 122.820 -0.161 0.000 2.015 173 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 173 A C 2.133 179.677 177.584 -0.067 0.000 1.163 173 A CA 1.992 53.962 52.037 -0.112 0.000 0.646 173 A CB -0.543 18.381 19.000 -0.127 0.000 0.806 173 A HN 0.484 nan 8.150 nan 0.000 0.448 174 T N -6.230 108.292 114.554 -0.053 0.000 2.969 174 T HA 0.420 4.770 4.350 -0.000 0.000 0.250 174 T C 1.444 176.124 174.700 -0.033 0.000 1.021 174 T CA 1.106 63.199 62.100 -0.012 0.000 1.003 174 T CB 0.269 69.167 68.868 0.050 0.000 1.040 174 T HN 1.653 nan 8.240 nan 0.000 0.492 175 G N 1.839 110.585 108.800 -0.089 0.000 2.162 175 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 175 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 175 G C 0.121 174.875 174.900 -0.242 0.000 0.976 175 G CA 0.063 45.071 45.100 -0.152 0.000 0.655 175 G HN 0.705 nan 8.290 nan 0.000 0.533 176 R N -0.789 119.608 120.500 -0.172 0.000 2.459 176 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 176 R C -0.462 175.594 176.300 -0.408 0.000 1.050 176 R CA -0.457 55.522 56.100 -0.203 0.000 1.055 176 R CB 0.517 30.750 30.300 -0.111 0.000 1.045 176 R HN 0.252 nan 8.270 nan 0.000 0.495 177 Y N 1.395 121.512 120.300 -0.304 0.000 2.387 177 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 177 Y C -0.410 175.221 175.900 -0.449 0.000 1.067 177 Y CA -0.339 57.614 58.100 -0.245 0.000 1.114 177 Y CB 1.183 39.559 38.460 -0.141 0.000 1.208 177 Y HN 0.444 nan 8.280 nan 0.000 0.458 178 Y N -0.298 120.133 120.300 0.219 0.000 2.655 178 Y HA 0.717 5.267 4.550 -0.000 0.000 0.336 178 Y C -0.668 175.298 175.900 0.111 0.000 1.154 178 Y CA -1.767 56.464 58.100 0.219 0.000 1.055 178 Y CB 1.700 40.272 38.460 0.187 0.000 1.295 178 Y HN 0.571 nan 8.280 nan 0.000 0.465 179 A N 2.205 125.247 122.820 0.370 0.000 2.271 179 A HA 0.634 4.954 4.320 -0.000 0.000 0.317 179 A C -0.902 176.798 177.584 0.194 0.000 1.245 179 A CA -0.563 51.617 52.037 0.239 0.000 0.857 179 A CB 0.397 19.593 19.000 0.326 0.000 1.175 179 A HN 0.757 nan 8.150 nan 0.000 0.512 180 M N 3.572 123.239 119.600 0.112 0.000 2.129 180 M HA 0.294 4.774 4.480 -0.000 0.000 0.348 180 M C -0.194 176.182 176.300 0.127 0.000 1.116 180 M CA -0.341 55.014 55.300 0.092 0.000 1.022 180 M CB 0.705 33.307 32.600 0.004 0.000 1.599 180 M HN 0.692 nan 8.290 nan 0.000 0.449 181 K N 6.464 126.975 120.400 0.185 0.000 2.276 181 K HA 0.444 4.764 4.320 -0.000 0.000 0.285 181 K C -1.431 175.268 176.600 0.165 0.000 1.062 181 K CA -0.279 56.130 56.287 0.203 0.000 0.918 181 K CB 0.553 33.224 32.500 0.285 0.000 1.055 181 K HN 0.735 nan 8.250 nan 0.000 0.477 182 I N 6.767 127.392 120.570 0.092 0.000 2.362 182 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 182 I C -0.500 175.630 176.117 0.022 0.000 0.994 182 I CA -0.811 60.496 61.300 0.012 0.000 1.158 182 I CB 1.191 39.188 38.000 -0.005 0.000 1.315 182 I HN 0.404 nan 8.210 nan 0.000 0.451 183 L N 6.070 127.278 121.223 -0.024 0.000 2.342 183 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 183 L C -0.098 176.719 176.870 -0.088 0.000 1.008 183 L CA -0.925 53.912 54.840 -0.006 0.000 0.818 183 L CB 1.720 43.789 42.059 0.018 0.000 1.296 183 L HN 0.507 nan 8.230 nan 0.000 0.427 184 R N 1.558 122.035 120.500 -0.038 0.000 2.202 184 R HA 0.225 4.565 4.340 -0.000 0.000 0.334 184 R C 0.543 176.801 176.300 -0.070 0.000 1.036 184 R CA -0.532 55.528 56.100 -0.067 0.000 0.878 184 R CB 1.472 31.761 30.300 -0.019 0.000 1.067 184 R HN 0.551 nan 8.270 nan 0.000 0.457 185 K N 1.917 122.232 120.400 -0.141 0.000 2.074 185 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 185 K C 1.293 177.903 176.600 0.016 0.000 1.048 185 K CA 1.621 57.845 56.287 -0.104 0.000 0.926 185 K CB 0.157 32.569 32.500 -0.146 0.000 0.713 185 K HN 0.579 nan 8.250 nan 0.000 0.444 186 E N 0.254 120.457 120.200 0.005 0.000 2.077 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 186 E C 2.064 178.696 176.600 0.055 0.000 0.989 186 E CA 1.269 57.688 56.400 0.032 0.000 0.800 186 E CB 0.048 29.760 29.700 0.019 0.000 0.746 186 E HN 0.073 nan 8.360 nan 0.000 0.452 187 V N 1.641 121.596 119.914 0.068 0.000 2.307 187 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 187 V C 2.297 178.469 176.094 0.130 0.000 1.045 187 V CA 1.097 63.471 62.300 0.124 0.000 1.024 187 V CB -0.328 31.595 31.823 0.165 0.000 0.651 187 V HN 0.276 nan 8.190 nan 0.000 0.449 188 I N -0.113 120.513 120.570 0.094 0.000 2.163 188 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 188 I C 2.310 178.447 176.117 0.034 0.000 1.085 188 I CA 2.036 63.360 61.300 0.041 0.000 1.347 188 I CB -0.878 37.162 38.000 0.066 0.000 1.044 188 I HN 0.271 nan 8.210 nan 0.000 0.408 189 I N 0.751 121.365 120.570 0.074 0.000 2.133 189 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 189 I C 2.769 178.894 176.117 0.014 0.000 1.074 189 I CA 1.369 62.691 61.300 0.038 0.000 1.342 189 I CB -0.577 37.455 38.000 0.053 0.000 1.053 189 I HN 0.104 nan 8.210 nan 0.000 0.404 190 A N 0.205 123.046 122.820 0.035 0.000 1.948 190 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 190 A C 2.082 179.692 177.584 0.043 0.000 1.177 190 A CA 1.726 53.786 52.037 0.038 0.000 0.636 190 A CB -0.335 18.697 19.000 0.054 0.000 0.815 190 A HN 0.223 nan 8.150 nan 0.000 0.449 191 K N -0.587 119.847 120.400 0.057 0.000 2.437 191 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 191 K C -0.288 176.291 176.600 -0.036 0.000 1.024 191 K CA 0.258 56.587 56.287 0.070 0.000 1.148 191 K CB -0.056 32.586 32.500 0.237 0.000 0.860 191 K HN 0.445 nan 8.250 nan 0.000 0.515 192 D N 1.613 121.975 120.400 -0.063 0.000 2.723 192 D HA -0.146 4.494 4.640 -0.000 0.000 0.236 192 D C -0.129 176.046 176.300 -0.209 0.000 1.138 192 D CA 0.577 54.511 54.000 -0.111 0.000 0.676 192 D CB -0.338 40.411 40.800 -0.084 0.000 1.069 192 D HN 0.216 nan 8.370 nan 0.000 0.430 193 E N -0.661 119.400 120.200 -0.232 0.000 2.499 193 E HA 0.096 4.446 4.350 -0.000 0.000 0.199 193 E C 1.968 178.492 176.600 -0.127 0.000 1.016 193 E CA -0.092 56.129 56.400 -0.298 0.000 0.933 193 E CB 0.586 29.972 29.700 -0.523 0.000 1.050 193 E HN 0.243 nan 8.360 nan 0.000 0.462 194 V N 1.027 120.886 119.914 -0.091 0.000 2.307 194 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 194 V C 2.420 178.519 176.094 0.008 0.000 1.045 194 V CA 2.063 64.360 62.300 -0.005 0.000 1.024 194 V CB -0.607 31.134 31.823 -0.137 0.000 0.651 194 V HN 0.288 nan 8.190 nan 0.000 0.449 195 A N -0.819 121.950 122.820 -0.085 0.000 1.877 195 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 195 A C 1.994 179.621 177.584 0.072 0.000 1.186 195 A CA 2.185 54.197 52.037 -0.042 0.000 0.620 195 A CB -0.943 17.992 19.000 -0.108 0.000 0.822 195 A HN 0.737 nan 8.150 nan 0.000 0.443 196 H N -0.994 118.088 119.070 0.019 0.000 2.352 196 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 196 H C 2.342 177.733 175.328 0.105 0.000 1.097 196 H CA 1.443 57.509 56.048 0.030 0.000 1.311 196 H CB -0.075 29.672 29.762 -0.025 0.000 1.377 196 H HN 0.481 nan 8.280 nan 0.000 0.504 197 T N 0.188 114.909 114.554 0.278 0.000 2.777 197 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 197 T C 2.289 177.265 174.700 0.460 0.000 1.040 197 T CA 1.084 63.413 62.100 0.380 0.000 1.141 197 T CB -0.319 68.764 68.868 0.358 0.000 0.868 197 T HN 0.087 nan 8.240 nan 0.000 0.444 198 V N 1.579 121.709 119.914 0.360 0.000 2.358 198 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 198 V C 2.789 179.018 176.094 0.225 0.000 1.047 198 V CA 1.903 64.397 62.300 0.323 0.000 1.035 198 V CB -1.076 30.878 31.823 0.219 0.000 0.658 198 V HN 0.523 nan 8.190 nan 0.000 0.452 199 T N -0.424 114.242 114.554 0.186 0.000 2.708 199 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 199 T C 1.873 176.648 174.700 0.125 0.000 1.037 199 T CA 1.954 64.135 62.100 0.134 0.000 1.146 199 T CB -0.212 68.733 68.868 0.129 0.000 0.865 199 T HN 0.665 nan 8.240 nan 0.000 0.435 200 E N 0.588 120.885 120.200 0.162 0.000 2.085 200 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 200 E C 2.411 179.043 176.600 0.053 0.000 0.994 200 E CA 1.353 57.813 56.400 0.100 0.000 0.801 200 E CB -0.254 29.459 29.700 0.021 0.000 0.743 200 E HN 0.340 nan 8.360 nan 0.000 0.453 201 S N -0.115 115.723 115.700 0.229 0.000 2.353 201 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 201 S C 1.986 176.560 174.600 -0.044 0.000 1.035 201 S CA 1.636 59.922 58.200 0.145 0.000 1.025 201 S CB -0.196 63.014 63.200 0.017 0.000 0.902 201 S HN 0.285 nan 8.310 nan 0.000 0.440 202 R N -0.020 120.477 120.500 -0.005 0.000 2.081 202 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 202 R C 2.285 178.526 176.300 -0.098 0.000 1.131 202 R CA 1.522 57.592 56.100 -0.049 0.000 0.960 202 R CB -0.626 29.676 30.300 0.003 0.000 0.856 202 R HN 0.314 nan 8.270 nan 0.000 0.436 203 V N 1.429 121.290 119.914 -0.088 0.000 2.295 203 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 203 V C 2.272 178.205 176.094 -0.268 0.000 1.049 203 V CA 1.678 63.888 62.300 -0.151 0.000 1.024 203 V CB -0.387 31.364 31.823 -0.121 0.000 0.648 203 V HN 0.288 nan 8.190 nan 0.000 0.447 204 L N -0.591 120.455 121.223 -0.296 0.000 2.141 204 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 204 L C 2.653 179.334 176.870 -0.316 0.000 1.094 204 L CA 1.495 56.146 54.840 -0.314 0.000 0.763 204 L CB -0.480 41.445 42.059 -0.223 0.000 0.908 204 L HN 0.404 nan 8.230 nan 0.000 0.437 205 Q N -0.416 119.136 119.800 -0.413 0.000 2.230 205 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 205 Q C 0.882 176.722 176.000 -0.266 0.000 0.963 205 Q CA 0.845 56.259 55.803 -0.647 0.000 0.866 205 Q CB 0.100 28.448 28.738 -0.651 0.000 0.931 205 Q HN 0.521 nan 8.270 nan 0.000 0.452 206 N N 0.776 119.385 118.700 -0.152 0.000 2.275 206 N HA 0.049 4.789 4.740 -0.000 0.000 0.236 206 N C -0.614 174.894 175.510 -0.003 0.000 1.154 206 N CA 0.251 53.272 53.050 -0.049 0.000 0.866 206 N CB 1.220 39.681 38.487 -0.045 0.000 1.093 206 N HN 0.164 nan 8.380 nan 0.000 0.515 207 T N -1.477 113.073 114.554 -0.007 0.000 2.893 207 T HA 0.563 4.913 4.350 -0.000 0.000 0.291 207 T C -0.431 174.317 174.700 0.080 0.000 1.028 207 T CA -0.835 61.339 62.100 0.123 0.000 0.995 207 T CB 2.654 71.571 68.868 0.082 0.000 1.051 207 T HN -0.165 nan 8.240 nan 0.000 0.470 208 R N 1.643 122.192 120.500 0.082 0.000 2.569 208 R HA 0.458 4.798 4.340 -0.000 0.000 0.293 208 R C -1.762 174.317 176.300 -0.369 0.000 1.186 208 R CA -0.523 55.512 56.100 -0.109 0.000 0.956 208 R CB 1.117 31.387 30.300 -0.050 0.000 1.196 208 R HN 1.066 nan 8.270 nan 0.000 0.444 209 H N 2.393 121.153 119.070 -0.516 0.000 3.085 209 H HA 0.296 4.851 4.556 -0.000 0.000 0.356 209 H C -1.898 173.130 175.328 -0.500 0.000 1.178 209 H CA -1.038 54.606 56.048 -0.673 0.000 1.214 209 H CB 2.419 31.584 29.762 -0.994 0.000 1.881 209 H HN 0.183 nan 8.280 nan 0.000 0.538 210 P HA -0.098 nan 4.420 nan 0.000 0.222 210 P C 0.152 177.166 177.300 -0.477 0.000 1.147 210 P CA 1.036 63.670 63.100 -0.777 0.000 0.790 210 P CB 0.187 31.203 31.700 -1.140 0.000 0.780 211 F N -0.641 119.359 119.950 0.084 0.000 2.647 211 F HA 0.323 4.850 4.527 -0.000 0.000 0.300 211 F C 0.990 176.866 175.800 0.126 0.000 1.106 211 F CA -0.724 57.355 58.000 0.133 0.000 1.313 211 F CB -0.461 38.633 39.000 0.157 0.000 1.007 211 F HN -0.239 nan 8.300 nan 0.000 0.536 212 L N 0.407 121.757 121.223 0.212 0.000 2.346 212 L HA 0.438 4.778 4.340 -0.000 0.000 0.276 212 L C 0.437 177.394 176.870 0.144 0.000 1.006 212 L CA -1.068 53.893 54.840 0.201 0.000 0.817 212 L CB 1.869 44.012 42.059 0.139 0.000 1.272 212 L HN 0.045 nan 8.230 nan 0.000 0.421 213 T N 0.119 114.808 114.554 0.225 0.000 2.853 213 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 213 T C 0.241 175.026 174.700 0.142 0.000 0.978 213 T CA -0.696 61.515 62.100 0.185 0.000 1.152 213 T CB 0.987 69.995 68.868 0.233 0.000 0.914 213 T HN 0.653 nan 8.240 nan 0.000 0.539 214 A N 3.848 126.730 122.820 0.103 0.000 2.316 214 A HA 0.609 4.929 4.320 -0.000 0.000 0.284 214 A C 0.007 177.807 177.584 0.359 0.000 1.115 214 A CA -0.908 51.222 52.037 0.154 0.000 0.812 214 A CB 0.379 19.354 19.000 -0.042 0.000 1.064 214 A HN 0.929 nan 8.150 nan 0.000 0.489 215 L N 1.454 122.891 121.223 0.357 0.000 2.290 215 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 215 L C 1.005 178.102 176.870 0.377 0.000 1.078 215 L CA 0.118 55.161 54.840 0.338 0.000 0.815 215 L CB 1.001 43.173 42.059 0.188 0.000 1.162 215 L HN 0.865 nan 8.230 nan 0.000 0.435 216 K N 4.277 124.702 120.400 0.043 0.000 2.121 216 K HA 0.163 4.483 4.320 -0.000 0.000 0.203 216 K C -0.834 175.349 176.600 -0.695 0.000 1.041 216 K CA 1.217 57.085 56.287 -0.699 0.000 0.969 216 K CB 0.133 32.004 32.500 -1.049 0.000 0.799 216 K HN 0.520 nan 8.250 nan 0.000 0.456 217 Y N -0.815 119.470 120.300 -0.026 0.000 2.492 217 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 217 Y C -0.903 175.120 175.900 0.206 0.000 0.997 217 Y CA -1.507 56.644 58.100 0.084 0.000 1.025 217 Y CB 2.137 40.667 38.460 0.116 0.000 1.263 217 Y HN 0.047 nan 8.280 nan 0.000 0.454 218 A N 3.682 126.726 122.820 0.373 0.000 2.343 218 A HA 0.917 5.237 4.320 -0.000 0.000 0.316 218 A C -1.423 176.344 177.584 0.306 0.000 1.104 218 A CA -0.572 51.529 52.037 0.107 0.000 0.768 218 A CB 0.512 19.275 19.000 -0.394 0.000 1.213 218 A HN 0.695 nan 8.150 nan 0.000 0.456 219 F N -0.029 120.042 119.950 0.201 0.000 2.685 219 F HA 0.786 5.313 4.527 -0.000 0.000 0.315 219 F C -0.681 175.188 175.800 0.115 0.000 1.126 219 F CA -0.976 57.129 58.000 0.176 0.000 0.950 219 F CB 1.286 40.331 39.000 0.074 0.000 1.360 219 F HN 0.695 nan 8.300 nan 0.000 0.469 220 Q N 0.440 120.304 119.800 0.107 0.000 2.451 220 Q HA 0.746 5.086 4.340 -0.000 0.000 0.281 220 Q C -1.241 174.773 176.000 0.024 0.000 1.099 220 Q CA -0.856 54.849 55.803 -0.163 0.000 0.806 220 Q CB 2.650 31.185 28.738 -0.338 0.000 1.419 220 Q HN 0.951 nan 8.270 nan 0.000 0.427 221 T N -3.155 111.356 114.554 -0.071 0.000 2.804 221 T HA 0.254 4.604 4.350 -0.000 0.000 0.272 221 T C 1.172 175.848 174.700 -0.040 0.000 0.986 221 T CA -0.040 62.074 62.100 0.022 0.000 0.999 221 T CB 0.478 69.363 68.868 0.028 0.000 1.307 221 T HN 0.833 nan 8.240 nan 0.000 0.586 222 H N 0.743 119.796 119.070 -0.029 0.000 2.421 222 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 222 H C 0.727 176.025 175.328 -0.051 0.000 1.087 222 H CA 1.940 57.970 56.048 -0.029 0.000 1.330 222 H CB -0.431 29.325 29.762 -0.010 0.000 1.388 222 H HN 0.769 nan 8.280 nan 0.000 0.526 223 D N -0.665 119.355 120.400 -0.634 0.000 2.500 223 D HA 0.201 4.841 4.640 -0.000 0.000 0.217 223 D C 0.372 176.478 176.300 -0.324 0.000 1.159 223 D CA -0.364 53.383 54.000 -0.422 0.000 0.828 223 D CB 0.463 40.987 40.800 -0.460 0.000 1.039 223 D HN 0.158 nan 8.370 nan 0.000 0.512 224 R N -0.430 119.863 120.500 -0.345 0.000 2.740 224 R HA 0.696 5.036 4.340 -0.000 0.000 0.273 224 R C -1.261 174.759 176.300 -0.467 0.000 0.998 224 R CA -0.662 55.237 56.100 -0.335 0.000 0.900 224 R CB 2.300 32.448 30.300 -0.254 0.000 1.223 224 R HN -0.082 nan 8.270 nan 0.000 0.466 225 L N 1.195 122.101 121.223 -0.529 0.000 2.362 225 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 225 L C -1.057 175.507 176.870 -0.511 0.000 0.998 225 L CA -0.808 53.583 54.840 -0.749 0.000 0.820 225 L CB 2.073 43.524 42.059 -1.014 0.000 1.270 225 L HN 0.603 nan 8.230 nan 0.000 0.415 226 C N 2.621 121.569 119.300 -0.586 0.000 2.431 226 C HA 0.563 5.023 4.460 -0.000 0.000 0.321 226 C C -0.469 174.275 174.990 -0.410 0.000 1.202 226 C CA -0.941 57.746 59.018 -0.552 0.000 1.398 226 C CB 0.740 27.848 27.740 -1.054 0.000 2.047 226 C HN 0.481 nan 8.230 nan 0.000 0.465 227 F N 2.119 122.054 119.950 -0.025 0.000 2.388 227 F HA 0.495 5.022 4.527 -0.000 0.000 0.358 227 F C 0.194 176.017 175.800 0.038 0.000 1.122 227 F CA -0.647 57.370 58.000 0.028 0.000 1.056 227 F CB 1.313 40.351 39.000 0.064 0.000 1.155 227 F HN 0.255 nan 8.300 nan 0.000 0.461 228 V N 5.738 125.797 119.914 0.240 0.000 2.333 228 V HA 0.418 4.538 4.120 -0.000 0.000 0.274 228 V C 0.046 176.223 176.094 0.139 0.000 1.028 228 V CA -0.377 61.998 62.300 0.124 0.000 0.851 228 V CB 0.795 32.650 31.823 0.054 0.000 1.000 228 V HN 0.757 nan 8.190 nan 0.000 0.456 229 M N 2.370 122.117 119.600 0.244 0.000 2.716 229 M HA 0.518 4.998 4.480 -0.000 0.000 0.307 229 M C -0.097 176.491 176.300 0.480 0.000 1.223 229 M CA -0.756 54.741 55.300 0.327 0.000 0.871 229 M CB 2.176 34.939 32.600 0.272 0.000 1.739 229 M HN 0.459 nan 8.290 nan 0.000 0.475 230 E N 1.163 121.652 120.200 0.480 0.000 2.529 230 E HA -0.089 4.261 4.350 -0.000 0.000 0.259 230 E C -1.375 175.464 176.600 0.398 0.000 0.966 230 E CA 0.390 57.061 56.400 0.451 0.000 0.937 230 E CB 0.378 30.237 29.700 0.265 0.000 0.923 230 E HN 0.348 nan 8.360 nan 0.000 0.468 231 Y N 2.356 122.804 120.300 0.247 0.000 2.404 231 Y HA 0.306 4.856 4.550 -0.000 0.000 0.344 231 Y C -0.405 175.608 175.900 0.188 0.000 0.995 231 Y CA -1.395 56.827 58.100 0.204 0.000 1.201 231 Y CB 0.432 38.991 38.460 0.166 0.000 1.151 231 Y HN 0.459 nan 8.280 nan 0.000 0.517 232 A N 6.687 129.475 122.820 -0.054 0.000 2.527 232 A HA 0.208 4.528 4.320 -0.000 0.000 0.313 232 A C 0.720 178.065 177.584 -0.398 0.000 1.410 232 A CA -0.464 51.478 52.037 -0.158 0.000 1.060 232 A CB -0.557 18.460 19.000 0.030 0.000 1.137 232 A HN 0.997 nan 8.150 nan 0.000 0.542 233 N N 2.521 120.853 118.700 -0.615 0.000 2.381 233 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 233 N C 1.478 176.995 175.510 0.011 0.000 1.025 233 N CA 1.179 53.956 53.050 -0.456 0.000 0.888 233 N CB 0.248 38.607 38.487 -0.214 0.000 0.965 233 N HN 0.698 nan 8.380 nan 0.000 0.438 234 G N 0.392 109.140 108.800 -0.086 0.000 2.985 234 G HA2 0.354 4.314 3.960 -0.000 0.000 0.209 234 G HA3 0.354 4.314 3.960 -0.000 0.000 0.209 234 G C 0.817 175.643 174.900 -0.124 0.000 1.165 234 G CA 0.368 45.403 45.100 -0.108 0.000 0.776 234 G HN 0.473 nan 8.290 nan 0.000 0.541 235 G N 0.054 108.613 108.800 -0.402 0.000 2.693 235 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 235 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 235 G C -0.352 174.407 174.900 -0.235 0.000 1.354 235 G CA -0.352 44.263 45.100 -0.809 0.000 0.873 235 G HN 0.484 nan 8.290 nan 0.000 0.562 236 E N -0.470 119.656 120.200 -0.124 0.000 2.313 236 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 236 E C 1.239 177.983 176.600 0.240 0.000 1.038 236 E CA -0.905 55.553 56.400 0.097 0.000 0.863 236 E CB 1.379 31.202 29.700 0.205 0.000 1.060 236 E HN 0.358 nan 8.360 nan 0.000 0.402 237 L N 2.370 123.709 121.223 0.194 0.000 2.127 237 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 237 L C 1.700 178.756 176.870 0.310 0.000 1.089 237 L CA 1.456 56.437 54.840 0.234 0.000 0.757 237 L CB -0.631 41.489 42.059 0.101 0.000 0.899 237 L HN 0.661 nan 8.230 nan 0.000 0.434 238 F N -0.924 119.100 119.950 0.124 0.000 2.161 238 F HA -0.309 4.218 4.527 -0.000 0.000 0.300 238 F C 2.295 178.146 175.800 0.086 0.000 1.089 238 F CA 1.434 59.490 58.000 0.093 0.000 1.282 238 F CB -0.678 38.380 39.000 0.096 0.000 1.010 238 F HN 0.189 nan 8.300 nan 0.000 0.485 239 F N 0.337 120.199 119.950 -0.148 0.000 2.102 239 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 239 F C 2.801 178.413 175.800 -0.312 0.000 1.105 239 F CA 2.248 60.053 58.000 -0.325 0.000 1.239 239 F CB -0.705 38.098 39.000 -0.328 0.000 0.991 239 F HN 0.011 nan 8.300 nan 0.000 0.474 240 H N -0.679 118.467 119.070 0.127 0.000 2.363 240 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 240 H C 2.203 177.547 175.328 0.026 0.000 1.074 240 H CA 1.614 57.719 56.048 0.097 0.000 1.354 240 H CB -0.565 29.286 29.762 0.149 0.000 1.397 240 H HN 0.307 nan 8.280 nan 0.000 0.516 241 L N 0.827 122.092 121.223 0.069 0.000 2.093 241 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 241 L C 2.336 179.054 176.870 -0.253 0.000 1.085 241 L CA 1.198 55.880 54.840 -0.264 0.000 0.755 241 L CB -0.515 41.322 42.059 -0.370 0.000 0.904 241 L HN -0.003 nan 8.230 nan 0.000 0.435 242 S N -0.490 115.017 115.700 -0.322 0.000 2.383 242 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 242 S C 2.053 176.457 174.600 -0.327 0.000 1.030 242 S CA 1.505 59.478 58.200 -0.378 0.000 1.002 242 S CB -0.416 62.419 63.200 -0.610 0.000 0.829 242 S HN 0.478 nan 8.310 nan 0.000 0.467 243 R N 1.302 121.585 120.500 -0.362 0.000 2.066 243 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 243 R C 1.755 177.970 176.300 -0.142 0.000 1.131 243 R CA 1.589 57.525 56.100 -0.274 0.000 0.955 243 R CB -0.105 30.016 30.300 -0.298 0.000 0.851 243 R HN 0.428 nan 8.270 nan 0.000 0.432 244 E N -0.674 119.477 120.200 -0.083 0.000 2.447 244 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 244 E C 0.362 176.928 176.600 -0.057 0.000 1.028 244 E CA -0.048 56.343 56.400 -0.015 0.000 0.876 244 E CB 0.498 30.276 29.700 0.131 0.000 0.885 244 E HN 0.234 nan 8.360 nan 0.000 0.500 245 R N -1.226 119.199 120.500 -0.125 0.000 2.991 245 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 245 R C 0.197 176.390 176.300 -0.178 0.000 0.788 245 R CA 1.460 57.477 56.100 -0.138 0.000 1.764 245 R CB -1.820 28.424 30.300 -0.093 0.000 1.289 245 R HN 0.272 nan 8.270 nan 0.000 0.583 246 V N 0.683 120.504 119.914 -0.156 0.000 3.077 246 V HA 0.659 4.779 4.120 -0.000 0.000 0.299 246 V C -1.367 174.723 176.094 -0.007 0.000 1.276 246 V CA -0.926 61.276 62.300 -0.163 0.000 0.993 246 V CB 2.098 33.869 31.823 -0.086 0.000 1.076 246 V HN 0.068 nan 8.190 nan 0.000 0.434 247 F N 2.500 122.451 119.950 0.001 0.000 2.432 247 F HA 0.643 5.170 4.527 -0.000 0.000 0.329 247 F C 1.111 176.906 175.800 -0.008 0.000 1.076 247 F CA -0.512 57.493 58.000 0.008 0.000 1.018 247 F CB 1.542 40.579 39.000 0.062 0.000 1.201 247 F HN 0.706 nan 8.300 nan 0.000 0.489 248 T N -1.723 112.939 114.554 0.179 0.000 2.855 248 T HA 0.044 4.394 4.350 -0.000 0.000 0.322 248 T C 1.007 175.764 174.700 0.095 0.000 1.088 248 T CA -0.318 61.829 62.100 0.077 0.000 1.104 248 T CB 0.513 69.386 68.868 0.007 0.000 0.996 248 T HN 0.689 nan 8.240 nan 0.000 0.549 249 E N 0.354 120.594 120.200 0.066 0.000 2.110 249 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 249 E C 2.031 178.665 176.600 0.056 0.000 0.988 249 E CA 1.277 57.743 56.400 0.110 0.000 0.804 249 E CB -0.064 29.693 29.700 0.095 0.000 0.745 249 E HN 0.816 nan 8.360 nan 0.000 0.458 250 E N 1.019 121.199 120.200 -0.033 0.000 2.072 250 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 250 E C 1.964 178.511 176.600 -0.089 0.000 0.985 250 E CA 1.024 57.371 56.400 -0.088 0.000 0.801 250 E CB 0.019 29.654 29.700 -0.109 0.000 0.750 250 E HN 0.050 nan 8.360 nan 0.000 0.452 251 R N -0.333 120.094 120.500 -0.121 0.000 2.066 251 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 251 R C 2.174 178.364 176.300 -0.184 0.000 1.131 251 R CA 1.434 57.362 56.100 -0.286 0.000 0.955 251 R CB -0.396 29.691 30.300 -0.356 0.000 0.851 251 R HN 0.207 nan 8.270 nan 0.000 0.432 252 A N 0.976 123.867 122.820 0.117 0.000 1.940 252 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 252 A C 2.183 179.954 177.584 0.313 0.000 1.176 252 A CA 1.652 53.871 52.037 0.304 0.000 0.631 252 A CB -0.611 18.579 19.000 0.317 0.000 0.814 252 A HN 0.440 nan 8.150 nan 0.000 0.446 253 R N -1.613 119.055 120.500 0.279 0.000 2.096 253 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 253 R C 1.936 178.387 176.300 0.253 0.000 1.127 253 R CA 1.864 58.152 56.100 0.314 0.000 0.968 253 R CB -0.460 29.808 30.300 -0.054 0.000 0.861 253 R HN 0.530 nan 8.270 nan 0.000 0.440 254 F N 0.149 120.054 119.950 -0.075 0.000 2.113 254 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 254 F C 1.412 177.175 175.800 -0.062 0.000 1.103 254 F CA 1.386 59.286 58.000 -0.166 0.000 1.248 254 F CB -0.355 38.424 39.000 -0.368 0.000 0.999 254 F HN -0.014 nan 8.300 nan 0.000 0.475 255 Y N 0.867 121.254 120.300 0.145 0.000 2.181 255 Y HA -0.009 4.541 4.550 -0.000 0.000 0.288 255 Y C 2.790 178.701 175.900 0.018 0.000 1.146 255 Y CA 0.764 58.881 58.100 0.029 0.000 1.164 255 Y CB -1.606 36.951 38.460 0.162 0.000 0.982 255 Y HN 0.151 nan 8.280 nan 0.000 0.515 256 G N -0.346 108.659 108.800 0.342 0.000 2.440 256 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 256 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 256 G C 1.957 177.031 174.900 0.290 0.000 1.154 256 G CA 1.309 46.648 45.100 0.399 0.000 0.767 256 G HN 0.488 nan 8.290 nan 0.000 0.552 257 A N 0.770 123.693 122.820 0.172 0.000 1.898 257 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 257 A C 2.176 179.745 177.584 -0.026 0.000 1.181 257 A CA 1.854 53.853 52.037 -0.063 0.000 0.620 257 A CB -0.372 18.384 19.000 -0.406 0.000 0.819 257 A HN 0.455 nan 8.150 nan 0.000 0.442 258 E N -0.289 119.744 120.200 -0.279 0.000 2.077 258 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 258 E C 1.902 178.433 176.600 -0.115 0.000 0.989 258 E CA 1.344 57.453 56.400 -0.485 0.000 0.800 258 E CB -0.346 28.696 29.700 -1.096 0.000 0.746 258 E HN 0.712 nan 8.360 nan 0.000 0.452 259 I N 0.775 121.328 120.570 -0.030 0.000 2.226 259 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 259 I C 2.411 178.590 176.117 0.104 0.000 1.100 259 I CA 0.767 62.092 61.300 0.042 0.000 1.374 259 I CB -0.263 37.778 38.000 0.068 0.000 1.057 259 I HN -0.033 nan 8.210 nan 0.000 0.413 260 V N -0.058 119.964 119.914 0.180 0.000 2.343 260 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 260 V C 2.635 178.834 176.094 0.175 0.000 1.051 260 V CA 2.272 64.706 62.300 0.223 0.000 1.036 260 V CB -0.609 31.257 31.823 0.072 0.000 0.654 260 V HN 0.499 nan 8.190 nan 0.000 0.451 261 S N -0.173 115.682 115.700 0.259 0.000 2.370 261 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 261 S C 2.124 176.795 174.600 0.117 0.000 1.033 261 S CA 1.738 60.120 58.200 0.303 0.000 1.011 261 S CB -0.334 63.196 63.200 0.549 0.000 0.852 261 S HN 0.619 nan 8.310 nan 0.000 0.457 262 A N 1.293 124.153 122.820 0.068 0.000 1.902 262 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 262 A C 2.254 179.736 177.584 -0.170 0.000 1.181 262 A CA 1.382 53.294 52.037 -0.209 0.000 0.623 262 A CB -0.773 18.221 19.000 -0.011 0.000 0.818 262 A HN 0.575 nan 8.150 nan 0.000 0.443 263 L N -0.745 120.387 121.223 -0.152 0.000 2.027 263 L HA -0.176 4.163 4.340 -0.000 0.000 0.206 263 L C 2.792 179.433 176.870 -0.382 0.000 1.074 263 L CA 1.587 56.208 54.840 -0.366 0.000 0.745 263 L CB -0.498 41.245 42.059 -0.525 0.000 0.898 263 L HN 0.486 nan 8.230 nan 0.000 0.433 264 E N 0.141 120.295 120.200 -0.077 0.000 2.038 264 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 264 E C 2.159 178.765 176.600 0.009 0.000 1.000 264 E CA 1.901 58.310 56.400 0.016 0.000 0.803 264 E CB -0.329 29.404 29.700 0.056 0.000 0.750 264 E HN 0.480 nan 8.360 nan 0.000 0.448 265 Y N 1.213 121.434 120.300 -0.132 0.000 2.145 265 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 265 Y C 2.394 178.248 175.900 -0.077 0.000 1.145 265 Y CA 1.799 59.827 58.100 -0.121 0.000 1.148 265 Y CB -0.544 37.718 38.460 -0.330 0.000 0.981 265 Y HN -0.005 nan 8.280 nan 0.000 0.507 266 L N -0.594 120.538 121.223 -0.151 0.000 1.989 266 L HA -0.326 4.014 4.340 -0.000 0.000 0.211 266 L C 2.518 179.379 176.870 -0.014 0.000 1.071 266 L CA 2.074 56.844 54.840 -0.118 0.000 0.749 266 L CB -0.871 41.209 42.059 0.035 0.000 0.890 266 L HN 0.396 nan 8.230 nan 0.000 0.431 267 H N -1.199 117.818 119.070 -0.087 0.000 2.421 267 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 267 H C 2.523 177.807 175.328 -0.073 0.000 1.087 267 H CA 1.067 57.087 56.048 -0.046 0.000 1.330 267 H CB 0.100 29.881 29.762 0.032 0.000 1.388 267 H HN 0.434 nan 8.280 nan 0.000 0.526 268 S N 0.930 116.632 115.700 0.004 0.000 2.447 268 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 268 S C 1.727 176.239 174.600 -0.147 0.000 1.006 268 S CA 0.601 58.758 58.200 -0.070 0.000 0.957 268 S CB 0.090 63.238 63.200 -0.087 0.000 0.773 268 S HN 0.278 nan 8.310 nan 0.000 0.507 269 R N 0.977 121.336 120.500 -0.235 0.000 2.388 269 R HA 0.199 4.539 4.340 -0.000 0.000 0.247 269 R C -0.512 175.725 176.300 -0.105 0.000 0.931 269 R CA 0.357 56.330 56.100 -0.212 0.000 1.082 269 R CB -0.689 29.413 30.300 -0.331 0.000 1.135 269 R HN 0.313 nan 8.270 nan 0.000 0.525 270 D N 0.034 120.395 120.400 -0.064 0.000 2.907 270 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 270 D C -0.710 175.572 176.300 -0.031 0.000 1.141 270 D CA 0.746 54.721 54.000 -0.042 0.000 0.779 270 D CB -1.422 39.353 40.800 -0.041 0.000 1.095 270 D HN -0.002 nan 8.370 nan 0.000 0.430 271 V N 0.419 120.331 119.914 -0.003 0.000 2.417 271 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 271 V C 0.647 176.804 176.094 0.105 0.000 1.024 271 V CA -0.879 61.445 62.300 0.040 0.000 0.861 271 V CB 2.311 34.165 31.823 0.052 0.000 0.985 271 V HN -0.059 nan 8.190 nan 0.000 0.436 272 V N 4.872 124.822 119.914 0.060 0.000 2.394 272 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 272 V C 0.459 176.635 176.094 0.135 0.000 1.031 272 V CA -0.245 62.100 62.300 0.075 0.000 0.881 272 V CB 1.148 32.958 31.823 -0.020 0.000 0.982 272 V HN 0.887 nan 8.190 nan 0.000 0.451 273 Y N 4.574 124.909 120.300 0.058 0.000 2.269 273 Y HA 0.015 4.565 4.550 -0.000 0.000 0.294 273 Y C 1.968 177.852 175.900 -0.027 0.000 1.120 273 Y CA 1.350 59.466 58.100 0.027 0.000 1.159 273 Y CB 0.083 38.542 38.460 -0.002 0.000 1.024 273 Y HN 0.686 nan 8.280 nan 0.000 0.532 274 R N -0.993 119.442 120.500 -0.108 0.000 3.953 274 R HA -0.257 4.083 4.340 -0.000 0.000 0.448 274 R C -0.234 175.900 176.300 -0.276 0.000 1.016 274 R CA 1.395 57.392 56.100 -0.171 0.000 1.398 274 R CB -1.987 28.224 30.300 -0.148 0.000 2.021 274 R HN 0.374 nan 8.270 nan 0.000 0.538 275 D N 0.396 120.489 120.400 -0.511 0.000 2.804 275 D HA 0.222 4.862 4.640 -0.000 0.000 0.308 275 D C -0.198 176.034 176.300 -0.113 0.000 1.371 275 D CA -0.273 53.488 54.000 -0.398 0.000 0.823 275 D CB 0.315 40.783 40.800 -0.554 0.000 1.126 275 D HN 0.075 nan 8.370 nan 0.000 0.467 276 I N 2.431 123.054 120.570 0.089 0.000 2.662 276 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 276 I C 0.680 176.610 176.117 -0.311 0.000 1.161 276 I CA 0.729 62.074 61.300 0.076 0.000 1.415 276 I CB -0.141 37.907 38.000 0.080 0.000 1.385 276 I HN 0.205 nan 8.210 nan 0.000 0.552 277 K N 4.873 125.042 120.400 -0.387 0.000 2.615 277 K HA 0.407 4.727 4.320 -0.000 0.000 0.291 277 K C -0.020 176.431 176.600 -0.249 0.000 1.017 277 K CA -0.935 54.898 56.287 -0.757 0.000 0.882 277 K CB 1.083 32.906 32.500 -1.128 0.000 1.522 277 K HN 0.159 nan 8.250 nan 0.000 0.412 278 L N 0.582 121.756 121.223 -0.082 0.000 2.131 278 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 278 L C 1.573 178.480 176.870 0.062 0.000 1.092 278 L CA 1.515 56.398 54.840 0.072 0.000 0.759 278 L CB -0.428 41.763 42.059 0.220 0.000 0.903 278 L HN 0.730 nan 8.230 nan 0.000 0.435 279 E N -0.097 120.069 120.200 -0.056 0.000 2.204 279 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 279 E C 1.416 178.015 176.600 -0.002 0.000 0.989 279 E CA 0.681 57.075 56.400 -0.010 0.000 0.824 279 E CB -0.047 29.591 29.700 -0.102 0.000 0.756 279 E HN 0.352 nan 8.360 nan 0.000 0.477 280 N N -0.302 118.368 118.700 -0.050 0.000 2.280 280 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 280 N C -0.635 174.841 175.510 -0.055 0.000 1.109 280 N CA 0.203 53.222 53.050 -0.050 0.000 0.855 280 N CB 0.534 38.997 38.487 -0.041 0.000 0.974 280 N HN 0.102 nan 8.380 nan 0.000 0.482 281 L N 1.425 122.629 121.223 -0.032 0.000 2.301 281 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 281 L C -0.205 176.654 176.870 -0.019 0.000 1.022 281 L CA -0.304 54.512 54.840 -0.040 0.000 0.854 281 L CB 0.775 42.810 42.059 -0.040 0.000 1.226 281 L HN -0.167 nan 8.230 nan 0.000 0.429 282 M N 3.640 123.232 119.600 -0.013 0.000 2.613 282 M HA 0.547 5.027 4.480 -0.000 0.000 0.301 282 M C -0.406 175.873 176.300 -0.035 0.000 1.205 282 M CA -0.612 54.684 55.300 -0.007 0.000 0.950 282 M CB 1.989 34.606 32.600 0.028 0.000 1.585 282 M HN 0.363 nan 8.290 nan 0.000 0.490 283 L N 1.704 122.895 121.223 -0.053 0.000 2.322 283 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 283 L C -0.046 176.795 176.870 -0.048 0.000 1.014 283 L CA -0.951 53.851 54.840 -0.064 0.000 0.815 283 L CB 1.551 43.530 42.059 -0.133 0.000 1.247 283 L HN 0.690 nan 8.230 nan 0.000 0.421 284 D N 2.095 122.496 120.400 0.001 0.000 2.433 284 D HA 0.036 4.676 4.640 -0.000 0.000 0.255 284 D C 0.936 177.202 176.300 -0.057 0.000 1.226 284 D CA -0.600 53.392 54.000 -0.014 0.000 1.015 284 D CB 0.662 41.497 40.800 0.058 0.000 1.091 284 D HN 0.560 nan 8.370 nan 0.000 0.527 285 K N -0.772 119.594 120.400 -0.058 0.000 2.280 285 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 285 K C 0.349 176.896 176.600 -0.087 0.000 1.047 285 K CA 1.323 57.567 56.287 -0.071 0.000 0.942 285 K CB -0.169 32.309 32.500 -0.037 0.000 0.739 285 K HN 0.253 nan 8.250 nan 0.000 0.457 286 D N 0.032 120.409 120.400 -0.038 0.000 2.354 286 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 286 D C 1.021 177.194 176.300 -0.212 0.000 1.015 286 D CA 1.075 55.034 54.000 -0.068 0.000 0.867 286 D CB 0.842 41.700 40.800 0.096 0.000 0.933 286 D HN 0.550 nan 8.370 nan 0.000 0.520 287 G N 0.830 109.522 108.800 -0.179 0.000 2.148 287 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.203 287 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.203 287 G C 0.118 174.988 174.900 -0.050 0.000 0.993 287 G CA -0.477 44.507 45.100 -0.194 0.000 0.661 287 G HN 0.328 nan 8.290 nan 0.000 0.518 288 H N 0.171 119.345 119.070 0.172 0.000 2.511 288 H HA 0.379 4.935 4.556 -0.000 0.000 0.346 288 H C 1.025 176.427 175.328 0.123 0.000 1.128 288 H CA -0.293 55.898 56.048 0.237 0.000 1.342 288 H CB 1.006 30.939 29.762 0.286 0.000 1.470 288 H HN 0.045 nan 8.280 nan 0.000 0.546 289 I N 2.448 123.110 120.570 0.153 0.000 2.648 289 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 289 I C 0.616 176.831 176.117 0.165 0.000 1.153 289 I CA 0.347 61.673 61.300 0.042 0.000 1.426 289 I CB 0.072 38.018 38.000 -0.090 0.000 1.381 289 I HN 0.255 nan 8.210 nan 0.000 0.571 290 K N 7.444 127.909 120.400 0.109 0.000 2.579 290 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 290 K C -0.563 176.079 176.600 0.068 0.000 0.952 290 K CA -0.570 55.797 56.287 0.133 0.000 0.857 290 K CB 1.978 34.549 32.500 0.117 0.000 1.123 290 K HN 0.436 nan 8.250 nan 0.000 0.433 291 I N 2.813 123.418 120.570 0.059 0.000 2.496 291 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 291 I C 1.068 177.146 176.117 -0.064 0.000 1.080 291 I CA 0.166 61.409 61.300 -0.094 0.000 1.404 291 I CB 0.849 38.692 38.000 -0.263 0.000 1.403 291 I HN 0.562 nan 8.210 nan 0.000 0.539 292 T N 0.536 114.969 114.554 -0.202 0.000 2.907 292 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 292 T C -0.831 173.614 174.700 -0.425 0.000 1.066 292 T CA -0.754 61.238 62.100 -0.180 0.000 1.012 292 T CB 1.910 70.776 68.868 -0.003 0.000 1.184 292 T HN 0.592 nan 8.240 nan 0.000 0.522 293 D N 0.095 120.296 120.400 -0.331 0.000 3.916 293 D HA -0.132 4.508 4.640 -0.000 0.000 0.250 293 D C -0.600 175.455 176.300 -0.408 0.000 1.058 293 D CA 0.463 54.309 54.000 -0.257 0.000 1.130 293 D CB -1.508 39.199 40.800 -0.155 0.000 0.913 293 D HN 0.600 nan 8.370 nan 0.000 0.418 294 F N -0.239 119.707 119.950 -0.007 0.000 2.660 294 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 294 F C 2.332 178.072 175.800 -0.099 0.000 1.103 294 F CA 0.141 58.142 58.000 0.002 0.000 1.340 294 F CB 0.598 39.617 39.000 0.032 0.000 1.048 294 F HN 0.381 nan 8.300 nan 0.000 0.551 295 G N 0.133 108.904 108.800 -0.048 0.000 2.470 295 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 295 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 295 G C 1.437 176.196 174.900 -0.236 0.000 1.121 295 G CA 0.542 45.598 45.100 -0.074 0.000 0.766 295 G HN 0.396 nan 8.290 nan 0.000 0.553 296 L N 0.384 121.420 121.223 -0.312 0.000 2.640 296 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 296 L C 0.757 177.492 176.870 -0.225 0.000 1.123 296 L CA -0.803 53.817 54.840 -0.367 0.000 0.900 296 L CB 0.138 41.957 42.059 -0.400 0.000 1.146 296 L HN 0.066 nan 8.230 nan 0.000 0.484 297 C N 1.126 120.345 119.300 -0.137 0.000 2.702 297 C HA 0.060 4.520 4.460 -0.000 0.000 0.411 297 C C 0.865 175.858 174.990 0.005 0.000 1.286 297 C CA 0.009 59.014 59.018 -0.021 0.000 1.979 297 C CB 0.049 27.861 27.740 0.120 0.000 2.728 297 C HN 0.181 nan 8.230 nan 0.000 0.652 298 K N 1.987 122.397 120.400 0.016 0.000 2.292 298 K HA 0.394 4.714 4.320 -0.000 0.000 0.257 298 K C -0.296 176.310 176.600 0.010 0.000 0.940 298 K CA -0.060 56.234 56.287 0.012 0.000 0.811 298 K CB 0.769 33.264 32.500 -0.009 0.000 1.120 298 K HN 0.725 nan 8.250 nan 0.000 0.428 299 E N 1.208 121.413 120.200 0.008 0.000 2.280 299 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 299 E C 0.094 176.683 176.600 -0.018 0.000 1.088 299 E CA -0.410 55.988 56.400 -0.003 0.000 0.915 299 E CB 0.860 30.561 29.700 0.002 0.000 1.141 299 E HN 0.792 nan 8.360 nan 0.000 0.433 300 G N 1.264 110.050 108.800 -0.023 0.000 2.249 300 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 300 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 300 G C -0.075 174.802 174.900 -0.038 0.000 1.036 300 G CA -0.180 44.903 45.100 -0.028 0.000 0.824 300 G HN 0.256 nan 8.290 nan 0.000 0.504 301 I N 2.110 122.651 120.570 -0.047 0.000 2.307 301 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 301 I C 0.832 176.910 176.117 -0.065 0.000 1.054 301 I CA -0.670 60.592 61.300 -0.064 0.000 1.218 301 I CB 0.404 38.353 38.000 -0.085 0.000 1.398 301 I HN 0.333 nan 8.210 nan 0.000 0.475 302 S N 4.255 119.925 115.700 -0.049 0.000 2.638 302 S HA 0.655 5.125 4.470 -0.000 0.000 0.298 302 S C 0.058 174.638 174.600 -0.033 0.000 1.111 302 S CA -0.588 57.590 58.200 -0.037 0.000 1.027 302 S CB 2.588 65.773 63.200 -0.024 0.000 1.064 302 S HN 0.607 nan 8.310 nan 0.000 0.525 303 D N 1.697 122.086 120.400 -0.017 0.000 3.927 303 D HA -0.203 4.437 4.640 -0.000 0.000 0.142 303 D C 0.997 177.291 176.300 -0.010 0.000 0.830 303 D CA 2.130 56.128 54.000 -0.004 0.000 1.091 303 D CB -1.508 39.290 40.800 -0.003 0.000 0.495 303 D HN 0.951 nan 8.370 nan 0.000 0.489 304 G N 0.336 109.130 108.800 -0.010 0.000 3.609 304 G HA2 0.527 4.487 3.960 -0.000 0.000 0.280 304 G HA3 0.527 4.487 3.960 -0.000 0.000 0.280 304 G C 0.240 175.123 174.900 -0.028 0.000 1.155 304 G CA 0.786 45.880 45.100 -0.010 0.000 0.876 304 G HN 0.635 nan 8.290 nan 0.000 0.535 305 A N 0.684 123.478 122.820 -0.042 0.000 2.386 305 A HA 0.674 4.994 4.320 -0.000 0.000 0.248 305 A C 0.864 178.398 177.584 -0.084 0.000 1.082 305 A CA 0.420 52.422 52.037 -0.058 0.000 0.789 305 A CB 0.382 19.347 19.000 -0.058 0.000 1.025 305 A HN 0.589 nan 8.150 nan 0.000 0.490 306 T N -0.955 113.533 114.554 -0.110 0.000 2.910 306 T HA 0.809 5.158 4.350 -0.000 0.000 0.287 306 T C -0.241 174.306 174.700 -0.255 0.000 1.050 306 T CA -0.751 61.242 62.100 -0.178 0.000 1.011 306 T CB 1.141 69.916 68.868 -0.155 0.000 1.195 306 T HN 0.572 nan 8.240 nan 0.000 0.540 307 M N 0.346 119.661 119.600 -0.474 0.000 2.593 307 M HA 0.581 5.061 4.480 -0.000 0.000 0.290 307 M C -0.731 175.147 176.300 -0.704 0.000 1.244 307 M CA -0.835 54.132 55.300 -0.555 0.000 0.857 307 M CB 2.889 35.098 32.600 -0.653 0.000 1.738 307 M HN 0.620 nan 8.290 nan 0.000 0.461 311 C N 2.656 121.754 119.300 -0.336 0.000 3.306 311 C HA 1.057 5.517 4.460 -0.000 0.000 0.335 311 C C 0.117 174.903 174.990 -0.340 0.000 1.382 311 C CA 0.018 58.854 59.018 -0.303 0.000 1.254 311 C CB 1.249 28.915 27.740 -0.124 0.000 1.555 311 C HN 1.997 nan 8.230 nan 0.000 0.463 312 G N 0.730 109.364 108.800 -0.277 0.000 2.225 312 G HA2 0.443 4.402 3.960 -0.000 0.000 0.203 312 G HA3 0.443 4.402 3.960 -0.000 0.000 0.203 312 G C -0.820 173.975 174.900 -0.175 0.000 1.335 312 G CA 0.137 45.097 45.100 -0.233 0.000 1.183 312 G HN 1.523 nan 8.290 nan 0.000 0.488 313 T N 2.433 116.928 114.554 -0.098 0.000 2.848 313 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 313 T C -1.724 173.011 174.700 0.058 0.000 0.995 313 T CA -0.633 61.464 62.100 -0.006 0.000 0.970 313 T CB 2.661 71.555 68.868 0.042 0.000 0.976 313 T HN 0.229 nan 8.240 nan 0.000 0.441 314 P HA -0.137 nan 4.420 nan 0.000 0.216 314 P C 1.073 178.466 177.300 0.155 0.000 1.157 314 P CA 1.221 64.353 63.100 0.053 0.000 0.880 314 P CB 0.282 31.805 31.700 -0.294 0.000 0.791 315 E N -2.578 117.711 120.200 0.149 0.000 2.274 315 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 315 E C 1.074 177.699 176.600 0.042 0.000 0.996 315 E CA 0.925 57.387 56.400 0.103 0.000 0.840 315 E CB -0.587 29.146 29.700 0.055 0.000 0.772 315 E HN 0.465 nan 8.360 nan 0.000 0.491 316 Y N -0.385 120.009 120.300 0.157 0.000 2.467 316 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 316 Y C 0.207 176.257 175.900 0.252 0.000 1.155 316 Y CA -0.415 57.819 58.100 0.222 0.000 1.249 316 Y CB 0.296 38.831 38.460 0.124 0.000 1.146 316 Y HN -0.122 nan 8.280 nan 0.000 0.524 317 L N 1.092 122.430 121.223 0.192 0.000 2.490 317 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 317 L C 0.783 177.449 176.870 -0.340 0.000 1.201 317 L CA -0.448 54.342 54.840 -0.083 0.000 0.869 317 L CB 0.328 42.244 42.059 -0.238 0.000 1.123 317 L HN 0.127 nan 8.230 nan 0.000 0.484 318 A N 5.491 127.919 122.820 -0.652 0.000 2.407 318 A HA 0.339 4.659 4.320 -0.000 0.000 0.248 318 A C -1.555 175.468 177.584 -0.934 0.000 1.082 318 A CA -1.177 50.048 52.037 -1.355 0.000 0.785 318 A CB 0.140 18.679 19.000 -0.767 0.000 1.020 318 A HN 0.606 nan 8.150 nan 0.000 0.489 319 P HA -0.210 nan 4.420 nan 0.000 0.216 319 P C 1.331 178.400 177.300 -0.385 0.000 1.150 319 P CA 1.663 64.407 63.100 -0.593 0.000 0.837 319 P CB 0.085 31.472 31.700 -0.522 0.000 0.786 320 E N -0.124 119.872 120.200 -0.341 0.000 2.204 320 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 320 E C 1.705 178.185 176.600 -0.201 0.000 0.990 320 E CA 1.285 57.566 56.400 -0.199 0.000 0.821 320 E CB -1.347 28.291 29.700 -0.104 0.000 0.750 320 E HN 0.118 nan 8.360 nan 0.000 0.477 321 V N 1.382 121.088 119.914 -0.346 0.000 2.809 321 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 321 V C 2.284 178.308 176.094 -0.116 0.000 1.080 321 V CA 0.984 63.088 62.300 -0.327 0.000 1.102 321 V CB -0.459 31.038 31.823 -0.544 0.000 0.705 321 V HN 0.209 nan 8.190 nan 0.000 0.475 322 L N -0.508 120.585 121.223 -0.216 0.000 2.592 322 L HA 0.195 4.535 4.340 -0.000 0.000 0.227 322 L C 0.805 177.537 176.870 -0.230 0.000 1.127 322 L CA 0.326 55.014 54.840 -0.253 0.000 0.884 322 L CB -0.091 41.770 42.059 -0.330 0.000 1.065 322 L HN 0.386 nan 8.230 nan 0.000 0.457 323 E N -0.550 119.545 120.200 -0.174 0.000 2.239 323 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 323 E C -0.752 175.780 176.600 -0.112 0.000 1.016 323 E CA -0.951 55.369 56.400 -0.133 0.000 0.882 323 E CB 1.217 30.859 29.700 -0.097 0.000 1.190 323 E HN -0.013 nan 8.360 nan 0.000 0.415 324 D N 0.984 121.327 120.400 -0.095 0.000 2.360 324 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 324 D C 0.537 176.818 176.300 -0.033 0.000 1.184 324 D CA 0.311 54.263 54.000 -0.079 0.000 0.930 324 D CB 0.644 41.401 40.800 -0.073 0.000 1.161 324 D HN 0.586 nan 8.370 nan 0.000 0.447 325 N N -0.678 118.008 118.700 -0.023 0.000 2.820 325 N HA -0.190 4.550 4.740 -0.000 0.000 0.199 325 N C -1.273 174.249 175.510 0.019 0.000 0.887 325 N CA 0.823 53.866 53.050 -0.012 0.000 0.962 325 N CB -0.510 37.965 38.487 -0.020 0.000 1.062 325 N HN 0.603 nan 8.380 nan 0.000 0.580 326 D N -0.332 120.064 120.400 -0.006 0.000 2.384 326 D HA 0.544 5.184 4.640 -0.000 0.000 0.250 326 D C -0.834 175.474 176.300 0.014 0.000 1.029 326 D CA -0.055 53.900 54.000 -0.075 0.000 0.990 326 D CB 0.820 41.539 40.800 -0.136 0.000 1.175 326 D HN 0.572 nan 8.370 nan 0.000 0.532 327 Y N -3.126 117.155 120.300 -0.032 0.000 2.597 327 Y HA 0.732 5.282 4.550 -0.000 0.000 0.340 327 Y C -0.154 175.727 175.900 -0.032 0.000 1.097 327 Y CA -1.373 56.706 58.100 -0.034 0.000 1.037 327 Y CB 1.209 39.642 38.460 -0.044 0.000 1.305 327 Y HN 0.574 nan 8.280 nan 0.000 0.463 328 G N 0.591 109.480 108.800 0.148 0.000 2.887 328 G HA2 0.403 4.363 3.960 -0.000 0.000 0.277 328 G HA3 0.403 4.363 3.960 -0.000 0.000 0.277 328 G C 0.032 174.997 174.900 0.107 0.000 1.346 328 G CA -1.060 44.076 45.100 0.059 0.000 1.058 328 G HN 0.948 nan 8.290 nan 0.000 0.535 329 R N -1.196 119.305 120.500 0.003 0.000 2.285 329 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 329 R C 1.880 178.171 176.300 -0.014 0.000 1.068 329 R CA 1.259 57.296 56.100 -0.105 0.000 1.004 329 R CB -0.318 29.766 30.300 -0.361 0.000 0.873 329 R HN 0.325 nan 8.270 nan 0.000 0.467 330 A N 1.932 124.837 122.820 0.141 0.000 2.172 330 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 330 A C 2.310 180.025 177.584 0.218 0.000 1.154 330 A CA 1.101 53.318 52.037 0.299 0.000 0.701 330 A CB -0.440 18.749 19.000 0.315 0.000 0.789 330 A HN 0.330 nan 8.150 nan 0.000 0.465 331 V N -1.966 118.019 119.914 0.119 0.000 2.469 331 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 331 V C 1.653 177.810 176.094 0.106 0.000 1.064 331 V CA 2.385 64.735 62.300 0.083 0.000 1.066 331 V CB -0.842 30.955 31.823 -0.044 0.000 0.667 331 V HN 0.401 nan 8.190 nan 0.000 0.461 332 D N -0.184 120.190 120.400 -0.043 0.000 2.219 332 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 332 D C 1.788 177.963 176.300 -0.208 0.000 0.970 332 D CA 1.646 55.536 54.000 -0.184 0.000 0.851 332 D CB -0.290 40.303 40.800 -0.344 0.000 0.943 332 D HN 0.771 nan 8.370 nan 0.000 0.488 333 W N 0.144 121.589 121.300 0.242 0.000 2.476 333 W HA 0.005 4.665 4.660 -0.000 0.000 0.281 333 W C 2.355 178.999 176.519 0.207 0.000 1.230 333 W CA -0.529 56.930 57.345 0.191 0.000 1.287 333 W CB -0.457 29.107 29.460 0.173 0.000 1.108 333 W HN 0.017 nan 8.180 nan 0.000 0.567 334 W N 1.682 123.133 121.300 0.252 0.000 2.335 334 W HA -0.167 4.493 4.660 -0.000 0.000 0.311 334 W C 1.918 178.544 176.519 0.180 0.000 1.213 334 W CA 2.385 59.840 57.345 0.183 0.000 1.274 334 W CB -0.998 28.531 29.460 0.114 0.000 1.148 334 W HN -0.021 nan 8.180 nan 0.000 0.498 335 G N 1.459 110.454 108.800 0.326 0.000 2.418 335 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 335 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 335 G C 1.410 176.409 174.900 0.167 0.000 1.158 335 G CA 1.103 46.358 45.100 0.259 0.000 0.771 335 G HN 0.298 nan 8.290 nan 0.000 0.545 336 L N 1.630 122.951 121.223 0.162 0.000 2.042 336 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 336 L C 2.778 179.724 176.870 0.126 0.000 1.076 336 L CA 2.453 57.402 54.840 0.181 0.000 0.749 336 L CB -0.976 41.266 42.059 0.305 0.000 0.893 336 L HN 0.162 nan 8.230 nan 0.000 0.432 337 G N -1.321 107.507 108.800 0.047 0.000 2.422 337 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 337 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 337 G C 1.508 176.348 174.900 -0.099 0.000 1.146 337 G CA 1.022 46.085 45.100 -0.062 0.000 0.769 337 G HN 0.351 nan 8.290 nan 0.000 0.547 338 V N 1.235 121.046 119.914 -0.171 0.000 2.295 338 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 338 V C 3.200 179.347 176.094 0.089 0.000 1.049 338 V CA 1.838 64.065 62.300 -0.123 0.000 1.024 338 V CB -0.536 31.223 31.823 -0.106 0.000 0.648 338 V HN 0.409 nan 8.190 nan 0.000 0.447 339 V N -2.403 117.631 119.914 0.199 0.000 2.427 339 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 339 V C 2.349 178.538 176.094 0.159 0.000 1.051 339 V CA 1.868 64.300 62.300 0.220 0.000 1.048 339 V CB -0.790 31.160 31.823 0.212 0.000 0.666 339 V HN 0.368 nan 8.190 nan 0.000 0.456 340 M N -0.523 119.155 119.600 0.130 0.000 2.117 340 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 340 M C 2.350 178.678 176.300 0.046 0.000 1.065 340 M CA 2.187 57.539 55.300 0.087 0.000 1.114 340 M CB -1.331 31.280 32.600 0.018 0.000 1.361 340 M HN 0.600 nan 8.290 nan 0.000 0.408 341 Y N 1.718 121.979 120.300 -0.065 0.000 2.128 341 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 341 Y C 2.198 178.053 175.900 -0.073 0.000 1.154 341 Y CA 1.953 60.005 58.100 -0.079 0.000 1.149 341 Y CB -0.324 38.054 38.460 -0.135 0.000 0.976 341 Y HN 0.345 nan 8.280 nan 0.000 0.505 342 E N -0.491 119.808 120.200 0.164 0.000 2.077 342 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 342 E C 2.212 178.770 176.600 -0.070 0.000 0.989 342 E CA 1.668 58.105 56.400 0.061 0.000 0.800 342 E CB -0.249 29.495 29.700 0.073 0.000 0.746 342 E HN 0.556 nan 8.360 nan 0.000 0.452 343 M N -0.391 119.184 119.600 -0.042 0.000 2.175 343 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 343 M C 2.145 178.394 176.300 -0.086 0.000 1.063 343 M CA 1.395 56.634 55.300 -0.102 0.000 1.119 343 M CB -0.020 32.679 32.600 0.165 0.000 1.377 343 M HN 0.143 nan 8.290 nan 0.000 0.415 344 M N -1.936 117.614 119.600 -0.084 0.000 2.492 344 M HA -0.006 4.474 4.480 -0.000 0.000 0.255 344 M C 1.405 177.597 176.300 -0.179 0.000 1.139 344 M CA 0.411 55.654 55.300 -0.093 0.000 1.096 344 M CB 0.397 32.940 32.600 -0.095 0.000 1.360 344 M HN 0.335 nan 8.290 nan 0.000 0.480 345 C N -0.486 118.642 119.300 -0.287 0.000 3.230 345 C HA 0.432 4.892 4.460 -0.000 0.000 0.300 345 C C 1.670 176.547 174.990 -0.190 0.000 1.292 345 C CA 0.107 58.928 59.018 -0.329 0.000 1.707 345 C CB -0.109 27.182 27.740 -0.748 0.000 2.181 345 C HN 0.777 nan 8.230 nan 0.000 0.655 346 G N 2.092 110.799 108.800 -0.155 0.000 2.148 346 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 346 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 346 G C -0.023 174.836 174.900 -0.070 0.000 0.981 346 G CA 0.578 45.607 45.100 -0.120 0.000 0.670 346 G HN 0.807 nan 8.290 nan 0.000 0.528 347 R N -1.565 118.927 120.500 -0.014 0.000 2.716 347 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 347 R C -0.289 176.060 176.300 0.083 0.000 1.028 347 R CA -1.330 54.779 56.100 0.014 0.000 0.883 347 R CB 0.705 31.013 30.300 0.013 0.000 1.250 347 R HN 0.138 nan 8.270 nan 0.000 0.465 348 L N 2.092 123.302 121.223 -0.022 0.000 2.514 348 L HA 0.122 4.462 4.340 -0.000 0.000 0.280 348 L C -1.153 175.571 176.870 -0.244 0.000 1.223 348 L CA -1.382 53.393 54.840 -0.109 0.000 0.864 348 L CB 0.590 42.585 42.059 -0.107 0.000 1.118 348 L HN 0.637 nan 8.230 nan 0.000 0.494 349 P HA -0.095 nan 4.420 nan 0.000 0.221 349 P C -0.268 176.349 177.300 -1.139 0.000 1.150 349 P CA 1.240 63.536 63.100 -1.339 0.000 0.800 349 P CB 0.210 30.758 31.700 -1.920 0.000 0.787 350 F N -0.872 118.981 119.950 -0.161 0.000 2.539 350 F HA 0.510 5.037 4.527 -0.000 0.000 0.318 350 F C -0.419 175.422 175.800 0.069 0.000 1.135 350 F CA -1.178 56.801 58.000 -0.035 0.000 0.915 350 F CB 1.467 40.465 39.000 -0.004 0.000 1.176 350 F HN -0.235 nan 8.300 nan 0.000 0.440 351 Y N 3.385 123.740 120.300 0.093 0.000 2.441 351 Y HA 0.514 5.064 4.550 -0.000 0.000 0.334 351 Y C -1.549 174.376 175.900 0.040 0.000 1.061 351 Y CA -0.909 57.219 58.100 0.048 0.000 1.032 351 Y CB 1.588 40.052 38.460 0.007 0.000 1.266 351 Y HN 0.699 nan 8.280 nan 0.000 0.441 352 N N 3.838 121.961 118.700 -0.961 0.000 2.367 352 N HA 0.099 4.839 4.740 -0.000 0.000 0.278 352 N C -0.048 174.913 175.510 -0.915 0.000 1.117 352 N CA -0.277 52.324 53.050 -0.748 0.000 0.867 352 N CB 2.186 40.491 38.487 -0.304 0.000 1.649 352 N HN 0.889 nan 8.380 nan 0.000 0.479 353 Q N 0.767 120.250 119.800 -0.529 0.000 2.170 353 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 353 Q C -0.114 175.762 176.000 -0.206 0.000 0.976 353 Q CA 1.383 57.044 55.803 -0.236 0.000 0.858 353 Q CB -0.143 28.566 28.738 -0.048 0.000 0.907 353 Q HN 0.516 nan 8.270 nan 0.000 0.433 354 D N 0.073 120.347 120.400 -0.210 0.000 2.336 354 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 354 D C 0.123 176.299 176.300 -0.206 0.000 1.213 354 D CA -0.176 53.705 54.000 -0.198 0.000 0.870 354 D CB 0.481 41.192 40.800 -0.147 0.000 1.076 354 D HN 0.288 nan 8.370 nan 0.000 0.483 355 H N 2.350 121.203 119.070 -0.363 0.000 2.426 355 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 355 H C 1.222 176.065 175.328 -0.809 0.000 1.107 355 H CA 0.990 56.622 56.048 -0.693 0.000 1.298 355 H CB 0.547 29.937 29.762 -0.619 0.000 1.377 355 H HN 0.602 nan 8.280 nan 0.000 0.519 356 E N 0.469 120.513 120.200 -0.260 0.000 2.051 356 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 356 E C 2.370 178.899 176.600 -0.118 0.000 0.991 356 E CA 0.322 56.642 56.400 -0.134 0.000 0.799 356 E CB 0.112 29.781 29.700 -0.051 0.000 0.748 356 E HN 0.300 nan 8.360 nan 0.000 0.449 357 R N 0.620 121.039 120.500 -0.135 0.000 2.075 357 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 357 R C 2.497 178.729 176.300 -0.113 0.000 1.126 357 R CA 0.610 56.648 56.100 -0.102 0.000 0.963 357 R CB -0.562 29.677 30.300 -0.101 0.000 0.858 357 R HN 0.177 nan 8.270 nan 0.000 0.435 358 L N 0.295 121.395 121.223 -0.204 0.000 2.042 358 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 358 L C 1.942 178.798 176.870 -0.023 0.000 1.076 358 L CA 1.760 56.497 54.840 -0.171 0.000 0.749 358 L CB -0.609 41.280 42.059 -0.283 0.000 0.893 358 L HN 0.079 nan 8.230 nan 0.000 0.432 359 F N -0.384 119.529 119.950 -0.063 0.000 2.259 359 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 359 F C 2.368 178.097 175.800 -0.118 0.000 1.088 359 F CA 0.631 58.579 58.000 -0.087 0.000 1.358 359 F CB -0.220 38.755 39.000 -0.041 0.000 1.040 359 F HN 0.169 nan 8.300 nan 0.000 0.505 360 E N 0.977 121.226 120.200 0.080 0.000 2.058 360 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 360 E C 2.205 178.770 176.600 -0.060 0.000 0.997 360 E CA 1.234 57.633 56.400 -0.001 0.000 0.801 360 E CB -0.254 29.441 29.700 -0.007 0.000 0.746 360 E HN 0.426 nan 8.360 nan 0.000 0.450 361 L N 0.604 121.788 121.223 -0.064 0.000 1.989 361 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 361 L C 2.506 179.113 176.870 -0.438 0.000 1.071 361 L CA 1.149 55.926 54.840 -0.104 0.000 0.749 361 L CB -0.491 41.593 42.059 0.042 0.000 0.890 361 L HN 0.172 nan 8.230 nan 0.000 0.431 362 I N -0.313 119.951 120.570 -0.510 0.000 2.151 362 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 362 I C 2.457 178.267 176.117 -0.511 0.000 1.080 362 I CA 1.594 62.439 61.300 -0.759 0.000 1.339 362 I CB -0.291 37.512 38.000 -0.328 0.000 1.039 362 I HN 0.237 nan 8.210 nan 0.000 0.409 363 L N -0.612 120.436 121.223 -0.291 0.000 2.109 363 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 363 L C 2.243 179.023 176.870 -0.150 0.000 1.086 363 L CA 1.046 55.762 54.840 -0.208 0.000 0.760 363 L CB -0.148 41.828 42.059 -0.138 0.000 0.910 363 L HN 0.307 nan 8.230 nan 0.000 0.437 364 M N -2.168 117.353 119.600 -0.132 0.000 2.338 364 M HA 0.188 4.668 4.480 -0.000 0.000 0.276 364 M C 0.276 176.563 176.300 -0.021 0.000 1.057 364 M CA 0.127 55.390 55.300 -0.061 0.000 1.079 364 M CB 0.087 32.663 32.600 -0.041 0.000 1.547 364 M HN -0.084 nan 8.290 nan 0.000 0.549 365 E N 3.319 123.505 120.200 -0.023 0.000 2.266 365 E HA 0.189 4.539 4.350 -0.000 0.000 0.277 365 E C -0.568 176.153 176.600 0.203 0.000 1.018 365 E CA -0.138 56.322 56.400 0.100 0.000 0.840 365 E CB 0.923 30.730 29.700 0.179 0.000 1.082 365 E HN 0.305 nan 8.360 nan 0.000 0.395 366 E N 3.937 124.224 120.200 0.145 0.000 2.313 366 E HA 0.313 4.663 4.350 -0.000 0.000 0.272 366 E C 0.197 176.834 176.600 0.061 0.000 1.038 366 E CA -0.733 55.738 56.400 0.117 0.000 0.863 366 E CB 0.872 30.603 29.700 0.052 0.000 1.060 366 E HN 0.548 nan 8.360 nan 0.000 0.402 367 I N -0.815 119.722 120.570 -0.056 0.000 2.823 367 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 367 I C -0.109 175.740 176.117 -0.447 0.000 1.091 367 I CA -0.890 60.198 61.300 -0.355 0.000 1.365 367 I CB 0.745 38.420 38.000 -0.542 0.000 1.427 367 I HN 0.419 nan 8.210 nan 0.000 0.583 368 R N 3.000 123.226 120.500 -0.457 0.000 2.803 368 R HA 0.675 5.015 4.340 -0.000 0.000 0.276 368 R C -1.641 174.405 176.300 -0.423 0.000 0.978 368 R CA -0.640 55.236 56.100 -0.373 0.000 0.939 368 R CB 2.037 32.255 30.300 -0.138 0.000 1.179 368 R HN 0.470 nan 8.270 nan 0.000 0.472 369 F N 0.816 120.799 119.950 0.054 0.000 2.532 369 F HA 0.430 4.957 4.527 -0.000 0.000 0.321 369 F C -1.794 173.986 175.800 -0.033 0.000 1.089 369 F CA -2.879 55.116 58.000 -0.007 0.000 0.926 369 F CB 0.872 39.863 39.000 -0.015 0.000 1.168 369 F HN 0.258 nan 8.300 nan 0.000 0.459 370 P HA 0.202 nan 4.420 nan 0.000 0.265 370 P C 0.696 178.032 177.300 0.060 0.000 1.193 370 P CA -0.099 63.031 63.100 0.050 0.000 0.765 370 P CB 0.710 32.404 31.700 -0.010 0.000 0.823 371 R N 1.008 121.533 120.500 0.041 0.000 2.139 371 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 371 R C 1.536 177.842 176.300 0.010 0.000 1.145 371 R CA 1.985 58.105 56.100 0.033 0.000 0.976 371 R CB -0.662 29.651 30.300 0.023 0.000 0.866 371 R HN 0.648 nan 8.270 nan 0.000 0.449 372 T N -1.784 112.769 114.554 -0.002 0.000 3.107 372 T HA 0.133 4.483 4.350 -0.000 0.000 0.249 372 T C 0.601 175.285 174.700 -0.028 0.000 1.096 372 T CA -0.397 61.695 62.100 -0.014 0.000 1.012 372 T CB 0.059 68.918 68.868 -0.014 0.000 0.977 372 T HN -0.096 nan 8.240 nan 0.000 0.527 373 L N 4.287 125.486 121.223 -0.039 0.000 2.525 373 L HA 0.263 4.603 4.340 -0.000 0.000 0.278 373 L C 0.801 177.626 176.870 -0.075 0.000 1.218 373 L CA -0.048 54.748 54.840 -0.074 0.000 0.878 373 L CB 0.364 42.347 42.059 -0.127 0.000 1.127 373 L HN 0.493 nan 8.230 nan 0.000 0.492 374 S N 4.688 120.357 115.700 -0.052 0.000 2.573 374 S HA 0.219 4.689 4.470 -0.000 0.000 0.277 374 S C -1.779 172.785 174.600 -0.060 0.000 1.346 374 S CA -0.698 57.482 58.200 -0.034 0.000 1.034 374 S CB 0.311 63.512 63.200 0.002 0.000 0.879 374 S HN 0.622 nan 8.310 nan 0.000 0.528 375 P HA -0.146 nan 4.420 nan 0.000 0.218 375 P C 1.647 178.932 177.300 -0.025 0.000 1.149 375 P CA 1.298 64.367 63.100 -0.052 0.000 0.817 375 P CB -0.085 31.601 31.700 -0.025 0.000 0.785 376 E N 0.350 120.575 120.200 0.041 0.000 2.106 376 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 376 E C 1.906 178.615 176.600 0.181 0.000 0.984 376 E CA 1.636 58.134 56.400 0.163 0.000 0.806 376 E CB -1.236 28.574 29.700 0.183 0.000 0.750 376 E HN 0.146 nan 8.360 nan 0.000 0.458 377 A N 2.065 124.945 122.820 0.100 0.000 1.898 377 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 377 A C 2.222 179.581 177.584 -0.375 0.000 1.181 377 A CA 1.619 53.548 52.037 -0.181 0.000 0.620 377 A CB -0.383 18.570 19.000 -0.079 0.000 0.819 377 A HN 0.188 nan 8.150 nan 0.000 0.442 378 K N -0.305 119.836 120.400 -0.431 0.000 2.063 378 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 378 K C 2.464 178.763 176.600 -0.502 0.000 1.048 378 K CA 1.553 57.328 56.287 -0.852 0.000 0.928 378 K CB -0.257 31.771 32.500 -0.787 0.000 0.713 378 K HN 0.478 nan 8.250 nan 0.000 0.442 379 S N 1.165 116.746 115.700 -0.198 0.000 2.368 379 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 379 S C 1.985 176.539 174.600 -0.076 0.000 1.029 379 S CA 0.840 59.041 58.200 0.002 0.000 0.988 379 S CB -0.201 63.112 63.200 0.188 0.000 0.838 379 S HN 0.248 nan 8.310 nan 0.000 0.462 380 L N 1.739 122.746 121.223 -0.360 0.000 1.989 380 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 380 L C 2.233 178.896 176.870 -0.345 0.000 1.071 380 L CA 1.848 56.251 54.840 -0.729 0.000 0.749 380 L CB -0.653 40.860 42.059 -0.910 0.000 0.890 380 L HN 0.408 nan 8.230 nan 0.000 0.431 381 L N -0.685 120.390 121.223 -0.247 0.000 2.046 381 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 381 L C 2.685 179.633 176.870 0.130 0.000 1.077 381 L CA 1.211 56.045 54.840 -0.010 0.000 0.747 381 L CB -1.041 41.134 42.059 0.193 0.000 0.896 381 L HN 0.402 nan 8.230 nan 0.000 0.432 382 A N 0.302 123.236 122.820 0.191 0.000 1.972 382 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 382 A C 2.390 180.059 177.584 0.141 0.000 1.169 382 A CA 1.654 53.842 52.037 0.251 0.000 0.635 382 A CB -1.068 18.093 19.000 0.267 0.000 0.810 382 A HN 0.449 nan 8.150 nan 0.000 0.446 383 G N -0.282 108.561 108.800 0.071 0.000 2.394 383 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.215 383 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.215 383 G C 1.511 176.463 174.900 0.087 0.000 1.165 383 G CA 0.936 46.081 45.100 0.075 0.000 0.784 383 G HN 0.426 nan 8.290 nan 0.000 0.535 384 L N -0.180 121.070 121.223 0.046 0.000 2.179 384 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 384 L C 1.853 178.776 176.870 0.088 0.000 1.096 384 L CA 0.357 55.252 54.840 0.092 0.000 0.779 384 L CB -0.110 41.983 42.059 0.057 0.000 0.922 384 L HN 0.116 nan 8.230 nan 0.000 0.443 385 L N -0.148 121.076 121.223 0.003 0.000 2.783 385 L HA 0.126 4.465 4.340 -0.000 0.000 0.236 385 L C 0.311 177.351 176.870 0.283 0.000 1.225 385 L CA -0.311 54.469 54.840 -0.100 0.000 1.026 385 L CB -0.221 41.647 42.059 -0.319 0.000 1.314 385 L HN -0.045 nan 8.230 nan 0.000 0.489 386 K N 1.045 121.623 120.400 0.296 0.000 2.412 386 K HA 0.033 4.353 4.320 -0.000 0.000 0.281 386 K C 1.082 177.902 176.600 0.367 0.000 1.027 386 K CA 0.332 56.788 56.287 0.281 0.000 0.989 386 K CB 0.689 33.310 32.500 0.202 0.000 0.935 386 K HN 0.033 nan 8.250 nan 0.000 0.475 387 K N 1.356 121.920 120.400 0.273 0.000 2.097 387 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 387 K C 0.116 176.746 176.600 0.051 0.000 1.050 387 K CA 0.923 57.296 56.287 0.143 0.000 0.938 387 K CB 0.028 32.564 32.500 0.060 0.000 0.718 387 K HN 0.592 nan 8.250 nan 0.000 0.442 388 D N 1.473 121.920 120.400 0.078 0.000 2.336 388 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 388 D C -1.613 174.741 176.300 0.091 0.000 1.213 388 D CA -2.414 51.620 54.000 0.057 0.000 0.870 388 D CB 1.316 42.149 40.800 0.055 0.000 1.076 388 D HN -0.082 nan 8.370 nan 0.000 0.483 389 P HA -0.158 nan 4.420 nan 0.000 0.220 389 P C 0.773 178.145 177.300 0.120 0.000 1.148 389 P CA 0.986 64.162 63.100 0.125 0.000 0.803 389 P CB 0.362 32.125 31.700 0.106 0.000 0.782 390 K N -0.254 120.198 120.400 0.087 0.000 2.288 390 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 390 K C 2.087 178.732 176.600 0.076 0.000 1.048 390 K CA 0.993 57.325 56.287 0.075 0.000 0.956 390 K CB -0.076 32.456 32.500 0.054 0.000 0.746 390 K HN 0.317 nan 8.250 nan 0.000 0.461 391 Q N 0.156 120.007 119.800 0.085 0.000 2.384 391 Q HA 0.055 4.395 4.340 -0.000 0.000 0.207 391 Q C 0.382 176.445 176.000 0.105 0.000 0.904 391 Q CA -0.172 55.682 55.803 0.085 0.000 0.933 391 Q CB 0.519 29.306 28.738 0.082 0.000 1.077 391 Q HN 0.120 nan 8.270 nan 0.000 0.522 392 R N 1.470 122.050 120.500 0.133 0.000 2.590 392 R HA 0.067 4.407 4.340 -0.000 0.000 0.274 392 R C -0.500 175.869 176.300 0.115 0.000 1.061 392 R CA -0.326 55.872 56.100 0.164 0.000 1.081 392 R CB 0.344 30.790 30.300 0.242 0.000 0.984 392 R HN 0.025 nan 8.270 nan 0.000 0.448 393 L N 5.009 126.287 121.223 0.092 0.000 2.562 393 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 393 L C 1.097 177.901 176.870 -0.110 0.000 1.167 393 L CA 2.095 56.942 54.840 0.011 0.000 0.917 393 L CB 0.686 42.756 42.059 0.019 0.000 1.187 393 L HN 0.988 nan 8.230 nan 0.000 0.482 394 G N 2.832 111.484 108.800 -0.247 0.000 2.213 394 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 394 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 394 G C 0.867 175.735 174.900 -0.053 0.000 0.991 394 G CA 0.298 45.063 45.100 -0.558 0.000 0.629 394 G HN 1.166 nan 8.290 nan 0.000 0.517 395 G N 0.618 109.471 108.800 0.088 0.000 2.623 395 G HA2 0.460 4.420 3.960 -0.000 0.000 0.214 395 G HA3 0.460 4.420 3.960 -0.000 0.000 0.214 395 G C 1.129 176.096 174.900 0.112 0.000 1.138 395 G CA 1.224 46.428 45.100 0.174 0.000 0.794 395 G HN 1.259 nan 8.290 nan 0.000 0.535 396 G N 0.369 109.205 108.800 0.060 0.000 2.588 396 G HA2 0.391 4.351 3.960 -0.000 0.000 0.278 396 G HA3 0.391 4.351 3.960 -0.000 0.000 0.278 396 G C -1.039 173.889 174.900 0.046 0.000 1.307 396 G CA -0.543 44.584 45.100 0.044 0.000 1.016 396 G HN -0.021 nan 8.290 nan 0.000 0.503 397 P HA -0.084 nan 4.420 nan 0.000 0.218 397 P C 1.987 179.306 177.300 0.031 0.000 1.148 397 P CA 1.845 64.964 63.100 0.032 0.000 0.822 397 P CB 0.141 31.853 31.700 0.021 0.000 0.784 398 S N -2.379 113.328 115.700 0.011 0.000 2.603 398 S HA 0.029 4.499 4.470 -0.000 0.000 0.220 398 S C 0.911 175.504 174.600 -0.011 0.000 0.967 398 S CA 0.459 58.656 58.200 -0.005 0.000 0.920 398 S CB -1.055 62.126 63.200 -0.030 0.000 0.773 398 S HN 0.092 nan 8.310 nan 0.000 0.529 399 D N 2.083 122.498 120.400 0.024 0.000 3.899 399 D HA -0.387 4.253 4.640 -0.000 0.000 0.146 399 D C 1.437 177.636 176.300 -0.168 0.000 0.820 399 D CA 2.355 56.415 54.000 0.099 0.000 1.056 399 D CB -1.458 39.523 40.800 0.303 0.000 0.474 399 D HN 0.544 nan 8.370 nan 0.000 0.457 400 A N -0.374 122.408 122.820 -0.064 0.000 1.972 400 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 400 A C 2.064 179.381 177.584 -0.444 0.000 1.169 400 A CA 2.673 54.483 52.037 -0.377 0.000 0.635 400 A CB -0.638 18.342 19.000 -0.033 0.000 0.810 400 A HN 0.484 nan 8.150 nan 0.000 0.446 401 K N -0.095 120.138 120.400 -0.278 0.000 2.074 401 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 401 K C 1.900 178.346 176.600 -0.258 0.000 1.048 401 K CA 1.897 58.024 56.287 -0.268 0.000 0.926 401 K CB -0.198 32.212 32.500 -0.151 0.000 0.713 401 K HN 0.632 nan 8.250 nan 0.000 0.444 402 E N -0.378 119.686 120.200 -0.227 0.000 2.097 402 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 402 E C 1.889 178.395 176.600 -0.156 0.000 1.000 402 E CA 1.656 57.957 56.400 -0.165 0.000 0.804 402 E CB 0.051 29.655 29.700 -0.159 0.000 0.740 402 E HN 0.119 nan 8.360 nan 0.000 0.454 403 V N 0.792 120.509 119.914 -0.328 0.000 2.358 403 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 403 V C 2.213 178.250 176.094 -0.094 0.000 1.047 403 V CA 1.646 63.806 62.300 -0.232 0.000 1.035 403 V CB -0.364 31.138 31.823 -0.535 0.000 0.658 403 V HN 0.328 nan 8.190 nan 0.000 0.452 404 M N -0.559 118.783 119.600 -0.430 0.000 2.296 404 M HA -0.157 4.323 4.480 -0.000 0.000 0.265 404 M C 1.917 178.203 176.300 -0.024 0.000 1.064 404 M CA 1.583 56.483 55.300 -0.668 0.000 1.109 404 M CB -0.353 31.387 32.600 -1.434 0.000 1.396 404 M HN 0.370 nan 8.290 nan 0.000 0.430 405 E N -0.976 119.220 120.200 -0.006 0.000 2.478 405 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 405 E C 0.576 177.281 176.600 0.175 0.000 1.045 405 E CA -0.164 56.291 56.400 0.091 0.000 0.868 405 E CB 0.088 29.792 29.700 0.008 0.000 0.885 405 E HN 0.365 nan 8.360 nan 0.000 0.505 406 H N 1.629 120.820 119.070 0.202 0.000 2.897 406 H HA -0.009 4.547 4.556 -0.000 0.000 0.347 406 H C 1.340 176.802 175.328 0.223 0.000 1.068 406 H CA 0.641 56.810 56.048 0.202 0.000 1.426 406 H CB 0.731 30.631 29.762 0.231 0.000 1.410 406 H HN 0.124 nan 8.280 nan 0.000 0.597 407 R N 3.522 123.845 120.500 -0.295 0.000 2.159 407 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 407 R C 1.925 178.323 176.300 0.163 0.000 1.131 407 R CA 1.668 57.741 56.100 -0.045 0.000 0.982 407 R CB -0.654 29.563 30.300 -0.139 0.000 0.868 407 R HN 0.505 nan 8.270 nan 0.000 0.453 408 F N 1.336 121.454 119.950 0.280 0.000 2.202 408 F HA -0.082 4.445 4.527 -0.000 0.000 0.301 408 F C 1.034 176.725 175.800 -0.181 0.000 1.082 408 F CA 1.332 59.311 58.000 -0.035 0.000 1.313 408 F CB 0.009 38.858 39.000 -0.252 0.000 1.024 408 F HN -0.061 nan 8.300 nan 0.000 0.495 409 F N -0.890 119.244 119.950 0.306 0.000 2.660 409 F HA 0.118 4.645 4.527 -0.000 0.000 0.302 409 F C 1.594 177.461 175.800 0.111 0.000 1.103 409 F CA -0.486 57.635 58.000 0.201 0.000 1.340 409 F CB -0.054 39.267 39.000 0.535 0.000 1.048 409 F HN -0.051 nan 8.300 nan 0.000 0.551 410 L N 0.800 122.126 121.223 0.173 0.000 2.051 410 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 410 L C 2.512 179.408 176.870 0.044 0.000 1.076 410 L CA 2.341 57.242 54.840 0.102 0.000 0.758 410 L CB -0.733 41.343 42.059 0.029 0.000 0.890 410 L HN 0.204 nan 8.230 nan 0.000 0.433 411 S N -1.400 114.287 115.700 -0.023 0.000 2.561 411 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 411 S C 0.825 175.368 174.600 -0.095 0.000 0.977 411 S CA -0.230 57.933 58.200 -0.062 0.000 0.926 411 S CB -0.661 62.478 63.200 -0.101 0.000 0.769 411 S HN 0.211 nan 8.310 nan 0.000 0.533 412 I N 3.484 123.978 120.570 -0.128 0.000 2.365 412 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 412 I C 0.083 175.972 176.117 -0.379 0.000 1.004 412 I CA -0.560 60.522 61.300 -0.364 0.000 1.311 412 I CB 0.662 38.218 38.000 -0.740 0.000 1.401 412 I HN 0.211 nan 8.210 nan 0.000 0.491 413 N N 5.907 124.428 118.700 -0.298 0.000 2.437 413 N HA 0.057 4.797 4.740 -0.000 0.000 0.243 413 N C 0.566 175.959 175.510 -0.195 0.000 1.041 413 N CA -0.197 52.757 53.050 -0.160 0.000 0.940 413 N CB 0.518 38.967 38.487 -0.063 0.000 1.133 413 N HN 0.461 nan 8.380 nan 0.000 0.506 414 W N 2.103 123.408 121.300 0.008 0.000 2.402 414 W HA -0.099 4.561 4.660 -0.000 0.000 0.286 414 W C 1.868 178.396 176.519 0.015 0.000 1.221 414 W CA 0.263 57.609 57.345 0.001 0.000 1.257 414 W CB 0.253 29.706 29.460 -0.012 0.000 1.120 414 W HN 0.567 nan 8.180 nan 0.000 0.551 415 Q N -0.180 119.739 119.800 0.198 0.000 2.167 415 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 415 Q C 1.393 177.429 176.000 0.061 0.000 0.970 415 Q CA 1.530 57.404 55.803 0.119 0.000 0.855 415 Q CB -0.448 28.344 28.738 0.090 0.000 0.911 415 Q HN 0.151 nan 8.270 nan 0.000 0.438 416 D N -0.885 119.534 120.400 0.032 0.000 2.277 416 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 416 D C 1.609 177.917 176.300 0.013 0.000 0.962 416 D CA 0.312 54.316 54.000 0.007 0.000 0.865 416 D CB 0.145 40.937 40.800 -0.014 0.000 0.939 416 D HN 0.031 nan 8.370 nan 0.000 0.510 417 V N 0.345 120.267 119.914 0.013 0.000 2.261 417 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 417 V C 2.426 178.626 176.094 0.177 0.000 1.047 417 V CA 1.192 63.520 62.300 0.047 0.000 1.015 417 V CB -0.360 31.464 31.823 0.002 0.000 0.642 417 V HN 0.111 nan 8.190 nan 0.000 0.446 418 V N -0.626 119.356 119.914 0.113 0.000 2.809 418 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 418 V C 2.154 178.114 176.094 -0.222 0.000 1.080 418 V CA 1.797 64.043 62.300 -0.091 0.000 1.102 418 V CB -0.208 31.567 31.823 -0.080 0.000 0.705 418 V HN 0.646 nan 8.190 nan 0.000 0.475 419 Q N -0.543 119.196 119.800 -0.101 0.000 2.403 419 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 419 Q C 0.231 176.177 176.000 -0.090 0.000 0.932 419 Q CA -0.062 55.674 55.803 -0.112 0.000 0.945 419 Q CB 0.227 28.929 28.738 -0.060 0.000 1.045 419 Q HN 0.586 nan 8.270 nan 0.000 0.511 420 K N 0.224 120.598 120.400 -0.043 0.000 3.150 420 K HA -0.238 4.082 4.320 -0.000 0.000 0.267 420 K C 0.106 176.751 176.600 0.075 0.000 1.028 420 K CA 0.544 56.832 56.287 0.001 0.000 0.753 420 K CB -0.949 31.419 32.500 -0.221 0.000 1.288 420 K HN 0.211 nan 8.250 nan 0.000 0.473 421 K N 0.240 120.684 120.400 0.074 0.000 2.323 421 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 421 K C 0.653 177.307 176.600 0.091 0.000 1.043 421 K CA 0.210 56.534 56.287 0.061 0.000 0.997 421 K CB 0.240 32.755 32.500 0.024 0.000 0.807 421 K HN 0.223 nan 8.250 nan 0.000 0.497 422 L N 2.893 124.205 121.223 0.149 0.000 2.410 422 L HA 0.081 4.421 4.340 -0.000 0.000 0.273 422 L C 0.161 177.126 176.870 0.158 0.000 1.144 422 L CA -0.660 54.280 54.840 0.166 0.000 0.863 422 L CB 0.016 42.235 42.059 0.267 0.000 1.140 422 L HN 0.081 nan 8.230 nan 0.000 0.463 423 L N 7.361 128.589 121.223 0.008 0.000 2.534 423 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 423 L C -2.113 174.559 176.870 -0.330 0.000 1.178 423 L CA -0.665 54.108 54.840 -0.111 0.000 0.907 423 L CB -0.049 41.937 42.059 -0.122 0.000 1.164 423 L HN 0.323 nan 8.230 nan 0.000 0.482 424 P HA 0.194 nan 4.420 nan 0.000 0.272 424 P C -2.149 174.672 177.300 -0.798 0.000 1.223 424 P CA -0.889 61.590 63.100 -1.034 0.000 0.784 424 P CB 0.105 31.337 31.700 -0.779 0.000 0.923 425 P HA 0.060 nan 4.420 nan 0.000 0.241 425 P C -0.393 176.741 177.300 -0.276 0.000 1.191 425 P CA 0.855 63.630 63.100 -0.542 0.000 0.771 425 P CB 0.168 31.505 31.700 -0.605 0.000 0.929 426 F N 0.448 120.139 119.950 -0.431 0.000 2.689 426 F HA 0.462 4.989 4.527 -0.000 0.000 0.332 426 F C -1.118 174.513 175.800 -0.282 0.000 1.209 426 F CA -1.462 56.354 58.000 -0.307 0.000 1.028 426 F CB 1.532 40.349 39.000 -0.305 0.000 1.291 426 F HN -0.423 nan 8.300 nan 0.000 0.500 427 K N 7.810 127.664 120.400 -0.910 0.000 2.213 427 K HA 0.563 4.883 4.320 -0.000 0.000 0.270 427 K C -2.729 173.169 176.600 -1.171 0.000 1.002 427 K CA -1.988 53.801 56.287 -0.831 0.000 0.868 427 K CB 1.365 33.608 32.500 -0.429 0.000 1.093 427 K HN 0.289 nan 8.250 nan 0.000 0.454 428 P HA -0.058 nan 4.420 nan 0.000 0.261 428 P C -0.900 176.329 177.300 -0.119 0.000 1.183 428 P CA 0.121 62.859 63.100 -0.603 0.000 0.761 428 P CB 0.538 32.030 31.700 -0.347 0.000 0.785 429 Q N 2.361 122.277 119.800 0.193 0.000 3.122 429 Q HA 0.150 4.490 4.340 -0.000 0.000 0.360 429 Q C 0.136 176.240 176.000 0.173 0.000 1.300 429 Q CA -0.301 55.591 55.803 0.148 0.000 0.982 429 Q CB -0.211 28.624 28.738 0.162 0.000 1.534 429 Q HN 0.320 nan 8.270 nan 0.000 0.474 430 V N -1.340 118.673 119.914 0.165 0.000 2.686 430 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 430 V C 1.087 177.210 176.094 0.048 0.000 1.057 430 V CA -0.253 62.113 62.300 0.109 0.000 1.012 430 V CB 1.350 33.256 31.823 0.138 0.000 1.006 430 V HN 0.432 nan 8.190 nan 0.000 0.477 431 T N -0.568 114.001 114.554 0.026 0.000 3.069 431 T HA 0.414 4.764 4.350 -0.000 0.000 0.252 431 T C 0.527 175.229 174.700 0.003 0.000 1.053 431 T CA 0.389 62.497 62.100 0.013 0.000 0.964 431 T CB -0.559 68.314 68.868 0.009 0.000 1.005 431 T HN 1.660 nan 8.240 nan 0.000 0.532 432 S N -0.863 114.835 115.700 -0.004 0.000 2.611 432 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 432 S C -0.043 174.514 174.600 -0.072 0.000 1.131 432 S CA -0.753 57.427 58.200 -0.033 0.000 0.826 432 S CB 1.183 64.364 63.200 -0.033 0.000 1.095 432 S HN -0.123 nan 8.310 nan 0.000 0.461 433 E N 0.625 120.714 120.200 -0.185 0.000 2.265 433 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 433 E C 1.638 177.995 176.600 -0.405 0.000 0.996 433 E CA 1.174 57.353 56.400 -0.367 0.000 0.832 433 E CB -0.031 29.168 29.700 -0.834 0.000 0.756 433 E HN 0.520 nan 8.360 nan 0.000 0.491 434 V N 1.389 121.117 119.914 -0.309 0.000 3.649 434 V HA -0.047 4.073 4.120 -0.000 0.000 0.275 434 V C 0.169 176.230 176.094 -0.055 0.000 1.281 434 V CA 0.149 62.339 62.300 -0.184 0.000 1.143 434 V CB 0.013 31.782 31.823 -0.090 0.000 0.892 434 V HN -0.023 nan 8.190 nan 0.000 0.441 435 D N 1.148 121.541 120.400 -0.011 0.000 2.342 435 D HA 0.049 4.689 4.640 -0.000 0.000 0.260 435 D C 0.915 177.272 176.300 0.095 0.000 1.278 435 D CA 0.402 54.417 54.000 0.025 0.000 0.910 435 D CB 1.163 41.975 40.800 0.019 0.000 1.079 435 D HN 0.453 nan 8.370 nan 0.000 0.496 436 T N 0.873 115.475 114.554 0.080 0.000 3.258 436 T HA 0.119 4.469 4.350 -0.000 0.000 0.259 436 T C 1.425 176.220 174.700 0.158 0.000 0.963 436 T CA -0.663 61.549 62.100 0.186 0.000 0.919 436 T CB -0.234 68.653 68.868 0.032 0.000 1.110 436 T HN 0.481 nan 8.240 nan 0.000 0.550 437 R N -0.042 120.428 120.500 -0.049 0.000 2.237 437 R HA -0.016 4.323 4.340 -0.000 0.000 0.219 437 R C 0.573 176.555 176.300 -0.531 0.000 1.080 437 R CA 0.868 56.807 56.100 -0.268 0.000 0.995 437 R CB -0.774 29.282 30.300 -0.406 0.000 0.875 437 R HN 0.505 nan 8.270 nan 0.000 0.462 438 Y N -0.063 120.079 120.300 -0.262 0.000 2.532 438 Y HA 0.311 4.861 4.550 -0.000 0.000 0.283 438 Y C -0.302 174.734 175.900 -1.438 0.000 1.181 438 Y CA -0.780 56.704 58.100 -1.026 0.000 1.256 438 Y CB 0.314 38.447 38.460 -0.544 0.000 1.112 438 Y HN -0.101 nan 8.280 nan 0.000 0.521 439 F N -0.529 119.107 119.950 -0.524 0.000 2.561 439 F HA 0.335 4.862 4.527 -0.000 0.000 0.321 439 F C -0.073 175.742 175.800 0.024 0.000 1.065 439 F CA -1.676 56.227 58.000 -0.162 0.000 0.934 439 F CB 0.948 39.976 39.000 0.047 0.000 1.215 439 F HN -0.213 nan 8.300 nan 0.000 0.471 440 D N 1.331 121.992 120.400 0.435 0.000 2.389 440 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 440 D C 0.590 177.017 176.300 0.211 0.000 1.128 440 D CA 0.338 54.544 54.000 0.343 0.000 0.884 440 D CB 0.895 41.860 40.800 0.276 0.000 1.194 440 D HN 0.464 nan 8.370 nan 0.000 0.441 441 D N 1.180 121.655 120.400 0.124 0.000 2.149 441 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 441 D C 1.666 177.964 176.300 -0.003 0.000 0.990 441 D CA 0.916 54.955 54.000 0.065 0.000 0.839 441 D CB 0.082 40.906 40.800 0.040 0.000 0.948 441 D HN 0.619 nan 8.370 nan 0.000 0.460 442 E N -0.722 119.410 120.200 -0.113 0.000 2.113 442 E HA -0.267 4.083 4.350 -0.000 0.000 0.210 442 E C 1.661 178.079 176.600 -0.304 0.000 1.040 442 E CA 1.458 57.677 56.400 -0.302 0.000 0.847 442 E CB -0.187 29.168 29.700 -0.575 0.000 0.755 442 E HN 0.383 nan 8.360 nan 0.000 0.459 443 F N -0.220 119.795 119.950 0.108 0.000 2.188 443 F HA -0.029 4.498 4.527 -0.000 0.000 0.289 443 F C 2.943 178.785 175.800 0.070 0.000 1.082 443 F CA 1.009 59.066 58.000 0.096 0.000 1.282 443 F CB -0.671 38.406 39.000 0.127 0.000 1.060 443 F HN 0.093 nan 8.300 nan 0.000 0.493 444 T N -1.375 113.322 114.554 0.238 0.000 2.929 444 T HA -0.059 4.291 4.350 -0.000 0.000 0.271 444 T C 1.875 176.628 174.700 0.088 0.000 1.085 444 T CA 0.892 63.072 62.100 0.135 0.000 1.125 444 T CB -0.528 68.406 68.868 0.109 0.000 0.874 444 T HN 0.218 nan 8.240 nan 0.000 0.494 445 A N 0.960 123.825 122.820 0.076 0.000 2.067 445 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 445 A C 1.407 179.024 177.584 0.054 0.000 1.156 445 A CA 0.052 52.120 52.037 0.051 0.000 0.683 445 A CB -0.431 18.589 19.000 0.032 0.000 0.808 445 A HN 0.666 nan 8.150 nan 0.000 0.455 446 Q N 1.338 121.182 119.800 0.073 0.000 2.337 446 Q HA 0.299 4.639 4.340 -0.000 0.000 0.270 446 Q C 0.327 176.367 176.000 0.067 0.000 1.002 446 Q CA 0.080 55.926 55.803 0.073 0.000 0.888 446 Q CB 0.654 29.454 28.738 0.103 0.000 1.222 446 Q HN 0.596 nan 8.270 nan 0.000 0.400 447 S N 2.327 118.059 115.700 0.053 0.000 2.652 447 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 447 S C 0.171 174.801 174.600 0.050 0.000 1.243 447 S CA -0.904 57.326 58.200 0.049 0.000 0.999 447 S CB 0.633 63.856 63.200 0.039 0.000 0.973 447 S HN 0.612 nan 8.310 nan 0.000 0.544 448 I N -1.364 119.235 120.570 0.049 0.000 2.668 448 I HA 0.568 4.738 4.170 -0.000 0.000 0.276 448 I C 0.241 176.371 176.117 0.022 0.000 1.139 448 I CA -0.794 60.531 61.300 0.041 0.000 1.133 448 I CB 0.228 38.266 38.000 0.063 0.000 1.327 448 I HN 0.760 nan 8.210 nan 0.000 0.520 468 E N -0.475 119.744 120.200 0.030 0.000 4.312 468 E HA -0.511 3.839 4.350 -0.000 0.000 0.192 468 E C 1.683 178.242 176.600 -0.067 0.000 1.286 468 E CA 3.496 59.889 56.400 -0.012 0.000 2.287 468 E CB -2.363 27.320 29.700 -0.027 0.000 1.864 468 E HN 1.442 nan 8.360 nan 0.000 0.348 469 M N -0.899 118.594 119.600 -0.179 0.000 2.143 469 M HA 0.024 4.504 4.480 -0.000 0.000 0.258 469 M C 0.731 176.742 176.300 -0.481 0.000 1.071 469 M CA 2.585 57.643 55.300 -0.403 0.000 1.088 469 M CB 0.022 32.228 32.600 -0.656 0.000 1.360 469 M HN 0.525 nan 8.290 nan 0.000 0.404 470 F N 0.220 120.169 119.950 -0.002 0.000 2.883 470 F HA 0.284 4.811 4.527 -0.000 0.000 0.312 470 F C 1.553 177.403 175.800 0.084 0.000 1.246 470 F CA 0.207 58.221 58.000 0.023 0.000 1.238 470 F CB -1.260 37.681 39.000 -0.099 0.000 1.195 470 F HN 0.153 nan 8.300 nan 0.000 0.526 471 E N -0.207 120.093 120.200 0.168 0.000 2.028 471 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 471 E C 1.266 177.974 176.600 0.179 0.000 0.988 471 E CA 1.672 58.159 56.400 0.144 0.000 0.799 471 E CB -0.454 29.293 29.700 0.079 0.000 0.755 471 E HN 0.322 nan 8.360 nan 0.000 0.447 472 D N -1.225 119.283 120.400 0.179 0.000 2.344 472 D HA 0.116 4.756 4.640 -0.000 0.000 0.242 472 D C 0.809 177.226 176.300 0.196 0.000 1.159 472 D CA -0.145 53.951 54.000 0.159 0.000 0.859 472 D CB -0.100 40.769 40.800 0.115 0.000 0.925 472 D HN 0.445 nan 8.370 nan 0.000 0.510 473 F N 1.217 121.241 119.950 0.123 0.000 2.274 473 F HA 0.035 4.562 4.527 -0.000 0.000 0.288 473 F C 0.605 176.458 175.800 0.089 0.000 1.069 473 F CA 0.115 58.172 58.000 0.095 0.000 1.343 473 F CB 0.404 39.440 39.000 0.060 0.000 1.089 473 F HN -0.292 nan 8.300 nan 0.000 0.517 474 D N -0.304 120.267 120.400 0.284 0.000 2.368 474 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 474 D C -1.391 175.042 176.300 0.221 0.000 1.169 474 D CA 0.991 55.135 54.000 0.240 0.000 0.906 474 D CB 0.551 41.498 40.800 0.245 0.000 1.187 474 D HN 0.228 nan 8.370 nan 0.000 0.435 475 Y N -0.195 120.136 120.300 0.053 0.000 2.452 475 Y HA 0.309 4.859 4.550 -0.000 0.000 0.323 475 Y C -2.014 173.938 175.900 0.087 0.000 1.244 475 Y CA -0.668 57.455 58.100 0.037 0.000 1.158 475 Y CB 0.664 39.113 38.460 -0.018 0.000 1.332 475 Y HN 0.332 nan 8.280 nan 0.000 0.456 476 I N 5.456 125.645 120.570 -0.634 0.000 2.478 476 I HA 0.693 4.863 4.170 -0.000 0.000 0.287 476 I C -0.030 175.517 176.117 -0.949 0.000 1.042 476 I CA -1.074 59.925 61.300 -0.502 0.000 1.067 476 I CB 1.785 39.690 38.000 -0.160 0.000 1.233 476 I HN 0.851 nan 8.210 nan 0.000 0.431 477 A N 3.899 126.207 122.820 -0.854 0.000 2.366 477 A HA 0.231 4.551 4.320 -0.000 0.000 0.249 477 A C 0.355 177.680 177.584 -0.431 0.000 1.084 477 A CA -0.275 51.368 52.037 -0.656 0.000 0.794 477 A CB 0.124 18.568 19.000 -0.926 0.000 1.034 477 A HN 0.819 nan 8.150 nan 0.000 0.491 478 D N 0.241 120.548 120.400 -0.154 0.000 2.561 478 D HA 0.133 4.773 4.640 -0.000 0.000 0.232 478 D C 0.063 176.423 176.300 0.100 0.000 1.198 478 D CA -0.308 53.673 54.000 -0.032 0.000 0.826 478 D CB -0.239 40.584 40.800 0.038 0.000 0.992 478 D HN 0.606 nan 8.370 nan 0.000 0.490 479 W N 0.000 121.286 121.300 -0.024 0.000 2.388 479 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 479 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 479 W CB 0.000 29.463 29.460 0.005 0.000 1.126 479 W HN 0.000 nan 8.180 nan 0.000 0.535