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 1nvp_1_A DATA FIRST_RESID 159 DATA SEQUENCE SGIVPQLQNI VSTVNLGCKL DLKTIALRAR NAEYNPKRFA AVIMRIREPR DATA SEQUENCE TTALIFSSGK MVCTGAKSEE QSRLAARKYA RVVQKLGFPA KFLDFKIQNM DATA SEQUENCE VGSCDVKFPI RLEGLVLTHQ QFSSYEPELF PGLIYRMIKP RIVLLIFVSG DATA SEQUENCE KVVLTGAKVR AEIYEAFENI YPILKGFRKT 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 159 S HA 0.000 nan 4.470 nan 0.000 0.327 159 S C 0.000 174.527 174.600 -0.121 0.000 1.055 159 S CA 0.000 58.050 58.200 -0.250 0.000 1.107 159 S CB 0.000 62.874 63.200 -0.543 0.000 0.593 160 G N 0.467 109.217 108.800 -0.084 0.000 3.124 160 G HA2 0.290 4.255 3.960 0.009 0.000 0.212 160 G HA3 0.290 4.255 3.960 0.009 0.000 0.212 160 G C 0.155 175.013 174.900 -0.071 0.000 1.181 160 G CA 0.019 45.083 45.100 -0.061 0.000 0.803 160 G HN 0.632 nan 8.290 nan 0.000 0.529 161 I N 1.771 122.290 120.570 -0.085 0.000 2.325 161 I HA 0.270 4.445 4.170 0.009 0.000 0.291 161 I C -0.343 175.692 176.117 -0.135 0.000 1.019 161 I CA -0.905 60.339 61.300 -0.093 0.000 1.302 161 I CB 1.035 39.008 38.000 -0.045 0.000 1.401 161 I HN -0.278 nan 8.210 nan 0.000 0.485 162 V N 8.714 128.523 119.914 -0.176 0.000 2.409 162 V HA 0.352 4.477 4.120 0.009 0.000 0.291 162 V C -2.264 173.720 176.094 -0.184 0.000 1.020 162 V CA -1.835 60.355 62.300 -0.184 0.000 0.848 162 V CB 1.900 33.631 31.823 -0.153 0.000 0.990 162 V HN 0.570 nan 8.190 nan 0.000 0.430 163 P HA 0.171 nan 4.420 nan 0.000 0.267 163 P C -0.708 176.611 177.300 0.031 0.000 1.205 163 P CA -0.079 62.944 63.100 -0.129 0.000 0.765 163 P CB 0.366 32.043 31.700 -0.039 0.000 0.828 164 Q N 2.550 122.331 119.800 -0.031 0.000 2.257 164 Q HA 0.336 4.682 4.340 0.009 0.000 0.255 164 Q C -0.023 175.973 176.000 -0.007 0.000 0.920 164 Q CA -0.572 55.231 55.803 0.001 0.000 0.927 164 Q CB 1.137 29.863 28.738 -0.020 0.000 1.229 164 Q HN 0.469 nan 8.270 nan 0.000 0.433 165 L N 2.808 124.031 121.223 0.000 0.000 2.416 165 L HA 0.028 4.373 4.340 0.009 0.000 0.272 165 L C 1.297 178.164 176.870 -0.004 0.000 1.161 165 L CA 0.085 54.915 54.840 -0.016 0.000 0.845 165 L CB 0.458 42.505 42.059 -0.021 0.000 1.119 165 L HN 0.505 nan 8.230 nan 0.000 0.464 166 Q N 1.640 121.438 119.800 -0.004 0.000 2.288 166 Q HA 0.215 4.561 4.340 0.009 0.000 0.256 166 Q C -0.374 175.633 176.000 0.012 0.000 0.835 166 Q CA 0.145 55.951 55.803 0.004 0.000 0.958 166 Q CB 0.951 29.691 28.738 0.002 0.000 1.125 166 Q HN 0.681 nan 8.270 nan 0.000 0.513 167 N N -0.118 118.589 118.700 0.012 0.000 2.555 167 N HA 0.421 5.167 4.740 0.009 0.000 0.265 167 N C -1.959 173.562 175.510 0.017 0.000 1.135 167 N CA -0.228 52.833 53.050 0.019 0.000 0.925 167 N CB 1.362 39.859 38.487 0.018 0.000 1.662 167 N HN -0.084 nan 8.380 nan 0.000 0.489 168 I N 1.758 122.346 120.570 0.029 0.000 2.619 168 I HA 0.463 4.639 4.170 0.009 0.000 0.292 168 I C -0.866 175.271 176.117 0.034 0.000 1.100 168 I CA -1.028 60.289 61.300 0.028 0.000 1.043 168 I CB 2.326 40.356 38.000 0.049 0.000 1.239 168 I HN 0.185 nan 8.210 nan 0.000 0.420 169 V N 4.457 124.377 119.914 0.009 0.000 2.448 169 V HA 0.612 4.737 4.120 0.009 0.000 0.295 169 V C -0.110 175.959 176.094 -0.042 0.000 1.025 169 V CA -0.346 61.954 62.300 -0.001 0.000 0.859 169 V CB 1.761 33.577 31.823 -0.012 0.000 0.988 169 V HN 0.889 nan 8.190 nan 0.000 0.431 170 S N 2.822 118.496 115.700 -0.043 0.000 2.667 170 S HA 0.951 5.427 4.470 0.009 0.000 0.292 170 S C -0.406 174.101 174.600 -0.156 0.000 1.126 170 S CA -0.493 57.600 58.200 -0.179 0.000 0.881 170 S CB 2.434 65.511 63.200 -0.205 0.000 1.132 170 S HN 0.919 nan 8.310 nan 0.000 0.492 171 T N -2.243 112.140 114.554 -0.284 0.000 2.883 171 T HA 0.838 5.194 4.350 0.009 0.000 0.296 171 T C -0.944 173.624 174.700 -0.221 0.000 1.117 171 T CA -0.793 61.199 62.100 -0.181 0.000 1.006 171 T CB 1.299 70.065 68.868 -0.170 0.000 1.191 171 T HN 1.550 nan 8.240 nan 0.000 0.508 172 V N 0.790 120.618 119.914 -0.143 0.000 3.147 172 V HA 0.680 4.806 4.120 0.009 0.000 0.299 172 V C -1.930 174.068 176.094 -0.160 0.000 1.302 172 V CA -0.893 61.285 62.300 -0.203 0.000 1.015 172 V CB 2.427 34.052 31.823 -0.329 0.000 1.086 172 V HN 1.162 nan 8.190 nan 0.000 0.437 173 N N 4.366 122.964 118.700 -0.170 0.000 2.469 173 N HA 0.435 5.180 4.740 0.009 0.000 0.253 173 N C 0.541 176.012 175.510 -0.065 0.000 0.970 173 N CA -0.446 52.545 53.050 -0.098 0.000 0.940 173 N CB 1.241 39.680 38.487 -0.080 0.000 1.128 173 N HN 0.704 nan 8.380 nan 0.000 0.503 174 L N 2.419 123.630 121.223 -0.020 0.000 2.551 174 L HA 0.120 4.465 4.340 0.009 0.000 0.228 174 L C 1.425 178.316 176.870 0.036 0.000 1.153 174 L CA 0.664 55.524 54.840 0.034 0.000 0.851 174 L CB -0.524 41.560 42.059 0.042 0.000 0.959 174 L HN 0.848 nan 8.230 nan 0.000 0.451 175 G N 0.445 109.252 108.800 0.011 0.000 2.166 175 G HA2 -0.323 3.643 3.960 0.009 0.000 0.260 175 G HA3 -0.323 3.643 3.960 0.009 0.000 0.260 175 G C 0.214 175.129 174.900 0.026 0.000 0.986 175 G CA 0.276 45.386 45.100 0.017 0.000 0.683 175 G HN 0.540 nan 8.290 nan 0.000 0.527 176 C N -1.843 117.472 119.300 0.025 0.000 3.082 176 C HA 0.777 5.242 4.460 0.009 0.000 0.324 176 C C 0.220 175.219 174.990 0.015 0.000 1.210 176 C CA -1.941 57.099 59.018 0.037 0.000 1.366 176 C CB 1.535 29.320 27.740 0.075 0.000 1.756 176 C HN 0.405 nan 8.230 nan 0.000 0.485 177 K N 1.635 122.049 120.400 0.025 0.000 2.436 177 K HA 0.424 4.749 4.320 0.009 0.000 0.275 177 K C -0.647 175.934 176.600 -0.032 0.000 0.999 177 K CA 0.286 56.575 56.287 0.002 0.000 0.980 177 K CB 0.438 32.953 32.500 0.026 0.000 0.919 177 K HN 0.651 nan 8.250 nan 0.000 0.484 178 L N 1.773 122.915 121.223 -0.134 0.000 2.346 178 L HA 0.198 4.544 4.340 0.009 0.000 0.274 178 L C -0.107 176.619 176.870 -0.239 0.000 1.007 178 L CA -0.976 53.644 54.840 -0.367 0.000 0.818 178 L CB 1.732 43.497 42.059 -0.490 0.000 1.284 178 L HN 0.556 nan 8.230 nan 0.000 0.424 179 D N 3.025 123.309 120.400 -0.193 0.000 2.441 179 D HA 0.196 4.842 4.640 0.009 0.000 0.221 179 D C 0.923 177.138 176.300 -0.141 0.000 1.156 179 D CA -0.123 53.883 54.000 0.009 0.000 0.896 179 D CB 0.986 41.956 40.800 0.284 0.000 1.028 179 D HN 0.427 nan 8.370 nan 0.000 0.509 180 L N 3.096 124.162 121.223 -0.262 0.000 2.131 180 L HA -0.117 4.229 4.340 0.009 0.000 0.210 180 L C 2.408 178.971 176.870 -0.513 0.000 1.092 180 L CA 0.767 55.297 54.840 -0.517 0.000 0.759 180 L CB -0.193 41.364 42.059 -0.836 0.000 0.903 180 L HN 0.387 nan 8.230 nan 0.000 0.435 181 K N -0.025 120.257 120.400 -0.197 0.000 2.026 181 K HA -0.158 4.168 4.320 0.009 0.000 0.208 181 K C 2.041 178.652 176.600 0.019 0.000 1.048 181 K CA 1.847 58.147 56.287 0.021 0.000 0.929 181 K CB -0.017 32.566 32.500 0.138 0.000 0.713 181 K HN 0.194 nan 8.250 nan 0.000 0.439 182 T N 1.803 116.387 114.554 0.049 0.000 2.684 182 T HA -0.166 4.190 4.350 0.009 0.000 0.267 182 T C 1.866 176.616 174.700 0.084 0.000 1.036 182 T CA 1.742 63.903 62.100 0.101 0.000 1.148 182 T CB -0.221 68.775 68.868 0.214 0.000 0.863 182 T HN 0.198 nan 8.240 nan 0.000 0.436 183 I N 1.317 121.910 120.570 0.038 0.000 2.208 183 I HA -0.201 3.975 4.170 0.009 0.000 0.245 183 I C 2.891 178.994 176.117 -0.023 0.000 1.097 183 I CA 1.225 62.523 61.300 -0.002 0.000 1.363 183 I CB -0.463 37.456 38.000 -0.134 0.000 1.051 183 I HN 0.202 nan 8.210 nan 0.000 0.413 184 A N 0.523 123.301 122.820 -0.069 0.000 1.969 184 A HA -0.095 4.231 4.320 0.009 0.000 0.218 184 A C 2.273 179.885 177.584 0.047 0.000 1.169 184 A CA 1.274 53.309 52.037 -0.003 0.000 0.635 184 A CB -0.611 18.422 19.000 0.054 0.000 0.810 184 A HN 0.400 nan 8.150 nan 0.000 0.445 185 L N -1.709 119.544 121.223 0.050 0.000 2.209 185 L HA -0.024 4.322 4.340 0.009 0.000 0.207 185 L C 2.699 179.595 176.870 0.045 0.000 1.094 185 L CA 0.925 55.797 54.840 0.053 0.000 0.790 185 L CB -0.232 41.860 42.059 0.055 0.000 0.932 185 L HN 0.318 nan 8.230 nan 0.000 0.447 186 R N -0.206 120.322 120.500 0.047 0.000 2.206 186 R HA 0.258 4.604 4.340 0.009 0.000 0.198 186 R C 0.824 177.151 176.300 0.044 0.000 0.986 186 R CA 0.251 56.378 56.100 0.045 0.000 1.029 186 R CB 0.170 30.501 30.300 0.051 0.000 0.966 186 R HN 0.146 nan 8.270 nan 0.000 0.487 187 A N 1.789 124.638 122.820 0.047 0.000 2.322 187 A HA 0.354 4.680 4.320 0.009 0.000 0.269 187 A C -0.182 177.428 177.584 0.044 0.000 1.094 187 A CA -0.396 51.670 52.037 0.048 0.000 0.807 187 A CB 0.427 19.458 19.000 0.052 0.000 1.047 187 A HN 0.156 nan 8.150 nan 0.000 0.487 188 R N 1.314 121.840 120.500 0.042 0.000 2.500 188 R HA 0.294 4.639 4.340 0.009 0.000 0.275 188 R C -0.412 175.919 176.300 0.050 0.000 1.051 188 R CA -0.651 55.473 56.100 0.039 0.000 1.088 188 R CB 0.329 30.646 30.300 0.030 0.000 1.063 188 R HN 0.836 nan 8.270 nan 0.000 0.511 189 N N -0.731 117.998 118.700 0.048 0.000 2.714 189 N HA -0.202 4.544 4.740 0.009 0.000 0.253 189 N C -1.367 174.184 175.510 0.068 0.000 1.024 189 N CA 1.198 54.282 53.050 0.057 0.000 0.726 189 N CB -0.847 37.677 38.487 0.061 0.000 0.908 189 N HN 0.709 nan 8.380 nan 0.000 0.542 190 A N 0.369 123.225 122.820 0.060 0.000 2.401 190 A HA 0.731 5.056 4.320 0.009 0.000 0.310 190 A C -0.364 177.260 177.584 0.067 0.000 1.075 190 A CA -0.627 51.446 52.037 0.059 0.000 0.746 190 A CB 1.785 20.811 19.000 0.044 0.000 1.277 190 A HN 0.216 nan 8.150 nan 0.000 0.425 191 E N 0.279 120.527 120.200 0.080 0.000 2.234 191 E HA 0.475 4.831 4.350 0.009 0.000 0.266 191 E C -2.160 174.548 176.600 0.181 0.000 0.877 191 E CA -0.448 56.015 56.400 0.106 0.000 0.758 191 E CB 2.506 32.257 29.700 0.085 0.000 1.170 191 E HN 0.514 nan 8.360 nan 0.000 0.415 192 Y N 2.750 123.048 120.300 -0.002 0.000 2.332 192 Y HA 0.323 4.878 4.550 0.009 0.000 0.325 192 Y C -1.503 174.391 175.900 -0.009 0.000 1.054 192 Y CA -1.205 56.881 58.100 -0.023 0.000 1.119 192 Y CB 1.274 39.711 38.460 -0.038 0.000 1.168 192 Y HN 0.624 nan 8.280 nan 0.000 0.439 193 N N 8.330 126.878 118.700 -0.253 0.000 2.726 193 N HA 0.236 4.981 4.740 0.009 0.000 0.253 193 N C -2.221 173.095 175.510 -0.323 0.000 1.530 193 N CA -1.766 51.117 53.050 -0.277 0.000 0.772 193 N CB 1.232 39.672 38.487 -0.079 0.000 1.220 193 N HN 0.296 nan 8.380 nan 0.000 0.508 194 P HA -0.272 nan 4.420 nan 0.000 0.218 194 P C 0.963 178.164 177.300 -0.165 0.000 1.150 194 P CA 1.447 64.316 63.100 -0.384 0.000 0.841 194 P CB 0.142 31.569 31.700 -0.454 0.000 0.784 195 K N -0.574 119.739 120.400 -0.144 0.000 2.283 195 K HA -0.105 4.221 4.320 0.009 0.000 0.202 195 K C 2.248 178.835 176.600 -0.022 0.000 1.048 195 K CA 0.959 57.205 56.287 -0.069 0.000 0.948 195 K CB -0.176 32.285 32.500 -0.064 0.000 0.742 195 K HN -0.034 nan 8.250 nan 0.000 0.458 196 R N -0.471 120.025 120.500 -0.006 0.000 2.191 196 R HA 0.271 4.617 4.340 0.009 0.000 0.196 196 R C -0.811 175.593 176.300 0.173 0.000 0.991 196 R CA 0.308 56.441 56.100 0.055 0.000 1.075 196 R CB 0.399 30.722 30.300 0.038 0.000 1.040 196 R HN 0.228 nan 8.270 nan 0.000 0.526 197 F N -0.563 119.353 119.950 -0.057 0.000 2.588 197 F HA 0.522 5.054 4.527 0.009 0.000 0.318 197 F C -0.015 175.757 175.800 -0.046 0.000 1.155 197 F CA -1.524 56.453 58.000 -0.038 0.000 0.967 197 F CB 1.861 40.838 39.000 -0.038 0.000 1.236 197 F HN 0.055 nan 8.300 nan 0.000 0.455 198 A N 3.882 126.427 122.820 -0.457 0.000 2.239 198 A HA 0.571 4.896 4.320 0.009 0.000 0.209 198 A C 0.661 177.900 177.584 -0.575 0.000 1.171 198 A CA 0.975 52.786 52.037 -0.376 0.000 0.768 198 A CB -0.832 18.044 19.000 -0.205 0.000 0.790 198 A HN 0.920 nan 8.150 nan 0.000 0.478 199 A N -1.104 121.061 122.820 -1.091 0.000 2.384 199 A HA 0.632 4.957 4.320 0.009 0.000 0.312 199 A C -0.385 176.961 177.584 -0.397 0.000 1.113 199 A CA -0.460 50.975 52.037 -1.003 0.000 0.779 199 A CB 1.104 18.965 19.000 -1.899 0.000 1.307 199 A HN 0.258 nan 8.150 nan 0.000 0.436 200 V N 1.530 121.230 119.914 -0.356 0.000 2.583 200 V HA 0.215 4.341 4.120 0.009 0.000 0.287 200 V C -0.544 175.492 176.094 -0.096 0.000 1.051 200 V CA 0.207 62.406 62.300 -0.168 0.000 1.010 200 V CB 0.846 32.501 31.823 -0.280 0.000 0.988 200 V HN 0.578 nan 8.190 nan 0.000 0.478 201 I N 6.027 126.609 120.570 0.020 0.000 2.330 201 I HA 0.473 4.648 4.170 0.009 0.000 0.289 201 I C -0.032 176.099 176.117 0.024 0.000 1.001 201 I CA 0.337 61.657 61.300 0.034 0.000 1.193 201 I CB 1.184 39.236 38.000 0.087 0.000 1.345 201 I HN 0.559 nan 8.210 nan 0.000 0.461 202 M N 6.348 125.946 119.600 -0.003 0.000 2.465 202 M HA 0.629 5.115 4.480 0.009 0.000 0.316 202 M C -1.030 175.373 176.300 0.172 0.000 1.121 202 M CA -0.495 54.857 55.300 0.086 0.000 0.934 202 M CB 1.853 34.531 32.600 0.129 0.000 1.692 202 M HN 0.517 nan 8.290 nan 0.000 0.444 203 R N 3.348 123.983 120.500 0.226 0.000 2.854 203 R HA 0.742 5.088 4.340 0.009 0.000 0.271 203 R C -1.180 175.244 176.300 0.208 0.000 0.994 203 R CA -0.913 55.335 56.100 0.247 0.000 0.945 203 R CB 2.195 32.574 30.300 0.131 0.000 1.194 203 R HN 0.648 nan 8.270 nan 0.000 0.476 204 I N -2.146 118.511 120.570 0.145 0.000 3.074 204 I HA 0.445 4.620 4.170 0.009 0.000 0.310 204 I C 0.319 176.445 176.117 0.014 0.000 1.153 204 I CA -1.681 59.618 61.300 -0.001 0.000 0.993 204 I CB 1.607 39.492 38.000 -0.190 0.000 1.237 204 I HN 0.598 nan 8.210 nan 0.000 0.443 205 R N 0.276 120.769 120.500 -0.010 0.000 2.254 205 R HA 0.239 4.584 4.340 0.009 0.000 0.195 205 R C -0.408 175.888 176.300 -0.008 0.000 0.957 205 R CA 0.392 56.492 56.100 0.000 0.000 1.024 205 R CB 0.401 30.700 30.300 -0.002 0.000 0.952 205 R HN 0.692 nan 8.270 nan 0.000 0.484 206 E N 0.946 121.128 120.200 -0.031 0.000 2.361 206 E HA 0.271 4.626 4.350 0.009 0.000 0.270 206 E C -2.795 173.774 176.600 -0.052 0.000 0.911 206 E CA -2.580 53.802 56.400 -0.031 0.000 0.818 206 E CB 1.391 31.073 29.700 -0.030 0.000 1.332 206 E HN -0.177 nan 8.360 nan 0.000 0.402 207 P HA 0.248 nan 4.420 nan 0.000 0.275 207 P C -0.799 176.514 177.300 0.021 0.000 1.228 207 P CA -0.474 62.628 63.100 0.003 0.000 0.786 207 P CB 0.525 32.239 31.700 0.022 0.000 0.927 208 R N 2.162 122.681 120.500 0.030 0.000 2.413 208 R HA 0.256 4.601 4.340 0.009 0.000 0.333 208 R C -0.258 176.090 176.300 0.080 0.000 1.074 208 R CA 0.535 56.663 56.100 0.047 0.000 0.982 208 R CB -0.874 29.447 30.300 0.035 0.000 0.981 208 R HN 0.650 nan 8.270 nan 0.000 0.452 209 T N -0.357 114.274 114.554 0.129 0.000 2.816 209 T HA 0.410 4.766 4.350 0.009 0.000 0.299 209 T C -0.629 174.218 174.700 0.244 0.000 1.230 209 T CA -0.875 61.336 62.100 0.184 0.000 1.007 209 T CB 2.079 71.101 68.868 0.255 0.000 1.289 209 T HN 0.235 nan 8.240 nan 0.000 0.508 210 T N 1.163 115.812 114.554 0.159 0.000 2.824 210 T HA 0.790 5.146 4.350 0.009 0.000 0.282 210 T C -0.362 174.283 174.700 -0.092 0.000 0.993 210 T CA -0.549 61.594 62.100 0.073 0.000 0.967 210 T CB 1.323 70.218 68.868 0.044 0.000 0.960 210 T HN 1.088 nan 8.240 nan 0.000 0.441 211 A N 3.115 125.726 122.820 -0.349 0.000 2.330 211 A HA 0.910 5.235 4.320 0.009 0.000 0.329 211 A C -1.011 176.442 177.584 -0.218 0.000 1.135 211 A CA -0.785 50.946 52.037 -0.510 0.000 0.817 211 A CB 0.845 19.056 19.000 -1.315 0.000 1.269 211 A HN 0.814 nan 8.150 nan 0.000 0.469 212 L N 2.171 123.336 121.223 -0.097 0.000 2.342 212 L HA 0.483 4.829 4.340 0.009 0.000 0.276 212 L C -1.138 175.716 176.870 -0.026 0.000 0.997 212 L CA -0.079 54.764 54.840 0.004 0.000 0.838 212 L CB 1.249 43.460 42.059 0.252 0.000 1.224 212 L HN 0.560 nan 8.230 nan 0.000 0.416 213 I N 2.823 123.273 120.570 -0.200 0.000 2.362 213 I HA 0.404 4.580 4.170 0.009 0.000 0.289 213 I C -0.608 175.307 176.117 -0.337 0.000 0.994 213 I CA -0.347 60.862 61.300 -0.151 0.000 1.158 213 I CB 1.381 39.282 38.000 -0.166 0.000 1.315 213 I HN 0.291 nan 8.210 nan 0.000 0.451 214 F N 2.824 122.677 119.950 -0.161 0.000 2.432 214 F HA 0.203 4.736 4.527 0.009 0.000 0.329 214 F C 1.700 177.399 175.800 -0.167 0.000 1.076 214 F CA -0.555 57.344 58.000 -0.169 0.000 1.018 214 F CB 1.730 40.647 39.000 -0.138 0.000 1.201 214 F HN 0.547 nan 8.300 nan 0.000 0.489 215 S N -0.731 114.954 115.700 -0.026 0.000 2.469 215 S HA -0.172 4.303 4.470 0.009 0.000 0.238 215 S C 1.819 176.405 174.600 -0.024 0.000 0.998 215 S CA 1.125 59.284 58.200 -0.068 0.000 0.957 215 S CB -0.848 62.321 63.200 -0.053 0.000 0.764 215 S HN 0.688 nan 8.310 nan 0.000 0.514 216 S N 0.596 116.316 115.700 0.034 0.000 2.428 216 S HA 0.360 4.835 4.470 0.009 0.000 0.230 216 S C 1.764 176.359 174.600 -0.008 0.000 1.014 216 S CA 0.784 58.990 58.200 0.010 0.000 0.957 216 S CB -0.753 62.449 63.200 0.003 0.000 0.784 216 S HN 1.507 nan 8.310 nan 0.000 0.499 217 G N 0.552 109.347 108.800 -0.007 0.000 2.211 217 G HA2 -0.164 3.802 3.960 0.009 0.000 0.201 217 G HA3 -0.164 3.802 3.960 0.009 0.000 0.201 217 G C -0.083 174.813 174.900 -0.008 0.000 0.997 217 G CA -0.191 44.894 45.100 -0.026 0.000 0.652 217 G HN 0.534 nan 8.290 nan 0.000 0.500 218 K N 0.207 120.611 120.400 0.006 0.000 2.144 218 K HA 0.723 5.049 4.320 0.009 0.000 0.270 218 K C -0.014 176.623 176.600 0.062 0.000 1.005 218 K CA -0.229 56.045 56.287 -0.022 0.000 0.932 218 K CB 1.602 34.037 32.500 -0.109 0.000 1.021 218 K HN 0.332 nan 8.250 nan 0.000 0.462 219 M N 1.521 121.138 119.600 0.029 0.000 2.550 219 M HA 0.345 4.831 4.480 0.009 0.000 0.292 219 M C -1.831 174.492 176.300 0.039 0.000 1.221 219 M CA -0.881 54.466 55.300 0.079 0.000 0.873 219 M CB 2.129 34.753 32.600 0.040 0.000 1.727 219 M HN 0.298 nan 8.290 nan 0.000 0.459 220 V N 2.597 122.554 119.914 0.072 0.000 2.495 220 V HA 0.535 4.661 4.120 0.009 0.000 0.298 220 V C -1.020 175.077 176.094 0.006 0.000 1.031 220 V CA -0.761 61.563 62.300 0.039 0.000 0.871 220 V CB 1.538 33.415 31.823 0.090 0.000 0.988 220 V HN 0.969 nan 8.190 nan 0.000 0.432 221 C N 5.287 124.605 119.300 0.029 0.000 2.345 221 C HA 0.893 5.359 4.460 0.009 0.000 0.323 221 C C 0.441 175.474 174.990 0.071 0.000 1.276 221 C CA 0.143 59.193 59.018 0.055 0.000 1.543 221 C CB 0.316 28.172 27.740 0.193 0.000 2.211 221 C HN 1.111 nan 8.230 nan 0.000 0.493 222 T N 1.722 116.314 114.554 0.063 0.000 2.916 222 T HA 0.742 5.098 4.350 0.009 0.000 0.292 222 T C 0.852 175.599 174.700 0.080 0.000 1.064 222 T CA 0.410 62.547 62.100 0.061 0.000 1.011 222 T CB 1.381 70.271 68.868 0.037 0.000 1.152 222 T HN 2.268 nan 8.240 nan 0.000 0.510 223 G N 0.363 109.201 108.800 0.063 0.000 2.241 223 G HA2 0.019 3.985 3.960 0.009 0.000 0.244 223 G HA3 0.019 3.985 3.960 0.009 0.000 0.244 223 G C 0.528 175.466 174.900 0.064 0.000 0.998 223 G CA 0.072 45.208 45.100 0.061 0.000 0.621 223 G HN 1.624 nan 8.290 nan 0.000 0.519 224 A N 0.071 122.940 122.820 0.082 0.000 2.425 224 A HA 0.624 4.950 4.320 0.009 0.000 0.242 224 A C 1.065 178.682 177.584 0.055 0.000 1.077 224 A CA 1.106 53.189 52.037 0.077 0.000 0.781 224 A CB 0.255 19.317 19.000 0.104 0.000 1.020 224 A HN 0.396 nan 8.150 nan 0.000 0.494 225 K N 0.243 120.670 120.400 0.045 0.000 2.399 225 K HA 0.173 4.498 4.320 0.009 0.000 0.204 225 K C -0.153 176.466 176.600 0.031 0.000 1.023 225 K CA 0.631 56.937 56.287 0.031 0.000 1.127 225 K CB 0.192 32.706 32.500 0.023 0.000 0.856 225 K HN 0.781 nan 8.250 nan 0.000 0.514 226 S N -1.109 114.617 115.700 0.043 0.000 2.547 226 S HA 0.241 4.716 4.470 0.009 0.000 0.270 226 S C 0.216 174.856 174.600 0.067 0.000 1.150 226 S CA -0.818 57.408 58.200 0.044 0.000 0.850 226 S CB 1.741 64.963 63.200 0.038 0.000 1.118 226 S HN -0.031 nan 8.310 nan 0.000 0.461 227 E N 1.284 121.527 120.200 0.072 0.000 2.085 227 E HA -0.122 4.234 4.350 0.009 0.000 0.194 227 E C 1.616 178.285 176.600 0.114 0.000 0.994 227 E CA 1.729 58.198 56.400 0.116 0.000 0.801 227 E CB -0.173 29.590 29.700 0.106 0.000 0.743 227 E HN 0.777 nan 8.360 nan 0.000 0.453 228 E N 0.796 121.033 120.200 0.062 0.000 2.077 228 E HA -0.183 4.173 4.350 0.009 0.000 0.193 228 E C 1.920 178.530 176.600 0.017 0.000 0.989 228 E CA 1.329 57.743 56.400 0.024 0.000 0.800 228 E CB -0.024 29.682 29.700 0.010 0.000 0.746 228 E HN 0.293 nan 8.360 nan 0.000 0.452 229 Q N -0.599 119.224 119.800 0.037 0.000 2.170 229 Q HA -0.125 4.220 4.340 0.009 0.000 0.203 229 Q C 2.262 178.308 176.000 0.076 0.000 0.976 229 Q CA 1.384 57.211 55.803 0.039 0.000 0.858 229 Q CB -0.170 28.594 28.738 0.043 0.000 0.907 229 Q HN 0.186 nan 8.270 nan 0.000 0.433 230 S N 0.252 116.028 115.700 0.128 0.000 2.368 230 S HA -0.140 4.336 4.470 0.009 0.000 0.224 230 S C 1.888 176.629 174.600 0.235 0.000 1.029 230 S CA 1.005 59.343 58.200 0.229 0.000 0.988 230 S CB -0.001 63.385 63.200 0.309 0.000 0.838 230 S HN 0.263 nan 8.310 nan 0.000 0.462 231 R N -0.038 120.480 120.500 0.030 0.000 2.073 231 R HA -0.012 4.334 4.340 0.009 0.000 0.229 231 R C 2.317 178.500 176.300 -0.195 0.000 1.120 231 R CA 1.308 57.151 56.100 -0.430 0.000 0.967 231 R CB -0.421 29.501 30.300 -0.629 0.000 0.862 231 R HN 0.428 nan 8.270 nan 0.000 0.436 232 L N 0.782 121.938 121.223 -0.111 0.000 1.994 232 L HA -0.094 4.252 4.340 0.009 0.000 0.208 232 L C 2.242 179.074 176.870 -0.064 0.000 1.071 232 L CA 2.275 57.050 54.840 -0.109 0.000 0.745 232 L CB -0.897 41.116 42.059 -0.076 0.000 0.892 232 L HN 0.204 nan 8.230 nan 0.000 0.431 233 A N -0.205 122.622 122.820 0.011 0.000 1.873 233 A HA -0.237 4.089 4.320 0.009 0.000 0.218 233 A C 2.472 180.154 177.584 0.162 0.000 1.193 233 A CA 2.567 54.626 52.037 0.038 0.000 0.629 233 A CB -1.467 17.636 19.000 0.172 0.000 0.826 233 A HN 0.658 nan 8.150 nan 0.000 0.447 234 A N -0.998 122.021 122.820 0.332 0.000 1.972 234 A HA -0.167 4.158 4.320 0.009 0.000 0.219 234 A C 2.236 180.076 177.584 0.425 0.000 1.169 234 A CA 1.482 53.827 52.037 0.513 0.000 0.635 234 A CB -0.468 18.893 19.000 0.602 0.000 0.810 234 A HN 0.463 nan 8.150 nan 0.000 0.446 235 R N -0.067 120.479 120.500 0.075 0.000 2.092 235 R HA -0.082 4.264 4.340 0.009 0.000 0.231 235 R C 2.013 178.254 176.300 -0.098 0.000 1.119 235 R CA 1.507 57.454 56.100 -0.255 0.000 0.970 235 R CB -0.358 29.663 30.300 -0.465 0.000 0.864 235 R HN 0.591 nan 8.270 nan 0.000 0.440 236 K N -0.441 119.897 120.400 -0.102 0.000 2.025 236 K HA -0.131 4.195 4.320 0.009 0.000 0.207 236 K C 2.171 178.705 176.600 -0.110 0.000 1.049 236 K CA 1.423 57.617 56.287 -0.155 0.000 0.933 236 K CB -0.263 32.078 32.500 -0.265 0.000 0.714 236 K HN 0.208 nan 8.250 nan 0.000 0.438 237 Y N 0.940 121.274 120.300 0.056 0.000 2.165 237 Y HA -0.273 4.282 4.550 0.009 0.000 0.286 237 Y C 2.530 178.475 175.900 0.074 0.000 1.155 237 Y CA 1.145 59.285 58.100 0.066 0.000 1.164 237 Y CB -0.299 38.214 38.460 0.089 0.000 0.978 237 Y HN 0.129 nan 8.280 nan 0.000 0.513 238 A N -0.081 122.901 122.820 0.271 0.000 1.969 238 A HA -0.190 4.135 4.320 0.009 0.000 0.218 238 A C 2.175 179.835 177.584 0.127 0.000 1.169 238 A CA 1.591 53.761 52.037 0.220 0.000 0.635 238 A CB -0.582 18.616 19.000 0.331 0.000 0.810 238 A HN 0.429 nan 8.150 nan 0.000 0.445 239 R N -0.682 119.857 120.500 0.064 0.000 2.090 239 R HA -0.018 4.328 4.340 0.009 0.000 0.228 239 R C 1.927 178.255 176.300 0.046 0.000 1.110 239 R CA 1.242 57.358 56.100 0.028 0.000 0.973 239 R CB -0.267 30.017 30.300 -0.026 0.000 0.869 239 R HN 0.313 nan 8.270 nan 0.000 0.440 240 V N 0.088 120.033 119.914 0.052 0.000 2.255 240 V HA -0.256 3.869 4.120 0.009 0.000 0.247 240 V C 2.270 178.424 176.094 0.100 0.000 1.051 240 V CA 1.804 64.141 62.300 0.063 0.000 1.018 240 V CB -0.307 31.559 31.823 0.071 0.000 0.641 240 V HN 0.174 nan 8.190 nan 0.000 0.445 241 V N -0.475 119.509 119.914 0.117 0.000 2.332 241 V HA -0.377 3.749 4.120 0.009 0.000 0.248 241 V C 2.412 178.639 176.094 0.222 0.000 1.055 241 V CA 2.478 64.862 62.300 0.139 0.000 1.038 241 V CB -0.676 31.181 31.823 0.057 0.000 0.651 241 V HN 0.629 nan 8.190 nan 0.000 0.450 242 Q N -0.083 119.811 119.800 0.156 0.000 2.061 242 Q HA -0.255 4.091 4.340 0.009 0.000 0.204 242 Q C 2.276 178.342 176.000 0.110 0.000 0.984 242 Q CA 1.850 57.737 55.803 0.140 0.000 0.846 242 Q CB -0.074 28.718 28.738 0.090 0.000 0.902 242 Q HN 0.586 nan 8.270 nan 0.000 0.421 243 K N -0.020 120.430 120.400 0.083 0.000 2.283 243 K HA -0.056 4.270 4.320 0.009 0.000 0.202 243 K C 1.633 178.264 176.600 0.051 0.000 1.048 243 K CA 0.561 56.878 56.287 0.051 0.000 0.948 243 K CB 0.085 32.605 32.500 0.035 0.000 0.742 243 K HN 0.281 nan 8.250 nan 0.000 0.458 244 L N -0.248 121.038 121.223 0.105 0.000 2.599 244 L HA 0.042 4.388 4.340 0.009 0.000 0.230 244 L C 1.055 177.897 176.870 -0.047 0.000 1.141 244 L CA 0.422 55.317 54.840 0.092 0.000 0.877 244 L CB 0.007 42.201 42.059 0.226 0.000 1.009 244 L HN 0.469 nan 8.230 nan 0.000 0.447 245 G N -0.841 107.924 108.800 -0.058 0.000 2.184 245 G HA2 -0.247 3.719 3.960 0.009 0.000 0.206 245 G HA3 -0.247 3.719 3.960 0.009 0.000 0.206 245 G C 0.020 174.741 174.900 -0.299 0.000 0.995 245 G CA -0.657 44.313 45.100 -0.217 0.000 0.651 245 G HN 0.145 nan 8.290 nan 0.000 0.511 246 F N 1.725 121.680 119.950 0.009 0.000 2.404 246 F HA 0.509 5.042 4.527 0.009 0.000 0.339 246 F C -1.230 174.582 175.800 0.019 0.000 1.105 246 F CA -2.279 55.728 58.000 0.012 0.000 1.087 246 F CB 1.443 40.450 39.000 0.012 0.000 1.143 246 F HN -0.150 nan 8.300 nan 0.000 0.491 247 P HA 0.098 nan 4.420 nan 0.000 0.238 247 P C -0.393 176.981 177.300 0.124 0.000 1.714 247 P CA 0.124 63.295 63.100 0.117 0.000 0.908 247 P CB -0.379 31.371 31.700 0.083 0.000 1.893 248 A N 2.141 125.048 122.820 0.144 0.000 2.498 248 A HA 0.181 4.506 4.320 0.009 0.000 0.239 248 A C 0.644 178.303 177.584 0.124 0.000 1.068 248 A CA 0.260 52.374 52.037 0.128 0.000 0.766 248 A CB 0.385 19.468 19.000 0.137 0.000 1.003 248 A HN 0.278 nan 8.150 nan 0.000 0.497 249 K N -0.236 120.242 120.400 0.129 0.000 2.400 249 K HA 0.639 4.964 4.320 0.009 0.000 0.249 249 K C -1.424 175.325 176.600 0.250 0.000 1.069 249 K CA -0.445 55.932 56.287 0.150 0.000 0.965 249 K CB 1.070 33.632 32.500 0.104 0.000 1.365 249 K HN 0.530 nan 8.250 nan 0.000 0.539 250 F N 2.006 121.983 119.950 0.045 0.000 2.872 250 F HA 0.336 4.868 4.527 0.008 0.000 0.363 250 F C -1.470 174.373 175.800 0.071 0.000 1.357 250 F CA -0.503 57.533 58.000 0.059 0.000 1.174 250 F CB 0.303 39.326 39.000 0.040 0.000 1.860 250 F HN 0.155 nan 8.300 nan 0.000 0.615 251 L N 3.409 124.594 121.223 -0.063 0.000 2.307 251 L HA 0.369 4.715 4.340 0.009 0.000 0.282 251 L C 0.086 176.892 176.870 -0.107 0.000 1.051 251 L CA -0.834 53.978 54.840 -0.046 0.000 0.804 251 L CB 0.855 42.904 42.059 -0.016 0.000 1.197 251 L HN 0.334 nan 8.230 nan 0.000 0.431 252 D N 1.629 122.004 120.400 -0.041 0.000 2.686 252 D HA -0.270 4.375 4.640 0.009 0.000 0.235 252 D C -0.255 175.998 176.300 -0.078 0.000 1.160 252 D CA 0.729 54.703 54.000 -0.044 0.000 0.645 252 D CB -0.865 39.898 40.800 -0.062 0.000 1.039 252 D HN 0.301 nan 8.370 nan 0.000 0.423 253 F N 1.346 121.173 119.950 -0.206 0.000 2.553 253 F HA 0.233 4.764 4.527 0.007 0.000 0.356 253 F C 0.567 176.318 175.800 -0.082 0.000 1.142 253 F CA 0.396 58.267 58.000 -0.215 0.000 1.322 253 F CB 0.599 39.514 39.000 -0.140 0.000 1.126 253 F HN 0.006 nan 8.300 nan 0.000 0.599 254 K N 6.045 125.829 120.400 -1.026 0.000 2.570 254 K HA 0.380 4.705 4.320 0.009 0.000 0.256 254 K C -1.780 174.402 176.600 -0.698 0.000 0.939 254 K CA -0.752 55.139 56.287 -0.660 0.000 0.833 254 K CB 1.165 33.482 32.500 -0.305 0.000 1.318 254 K HN 0.580 nan 8.250 nan 0.000 0.433 255 I N 4.098 124.394 120.570 -0.457 0.000 2.496 255 I HA 0.047 4.223 4.170 0.009 0.000 0.285 255 I C 1.221 177.231 176.117 -0.177 0.000 1.080 255 I CA 0.230 61.371 61.300 -0.266 0.000 1.404 255 I CB 1.373 39.311 38.000 -0.103 0.000 1.403 255 I HN 0.602 nan 8.210 nan 0.000 0.539 256 Q N 3.223 122.938 119.800 -0.142 0.000 2.402 256 Q HA 0.262 4.607 4.340 0.009 0.000 0.231 256 Q C -0.058 175.903 176.000 -0.065 0.000 0.888 256 Q CA 0.286 56.028 55.803 -0.103 0.000 0.938 256 Q CB 0.385 29.062 28.738 -0.103 0.000 1.086 256 Q HN 0.692 nan 8.270 nan 0.000 0.543 257 N N -0.283 118.385 118.700 -0.053 0.000 2.504 257 N HA 0.419 5.165 4.740 0.009 0.000 0.268 257 N C -1.766 173.729 175.510 -0.025 0.000 1.184 257 N CA -0.129 52.901 53.050 -0.034 0.000 0.875 257 N CB 1.441 39.913 38.487 -0.026 0.000 1.630 257 N HN -0.150 nan 8.380 nan 0.000 0.486 258 M N 1.672 121.257 119.600 -0.024 0.000 2.386 258 M HA 0.520 5.006 4.480 0.009 0.000 0.293 258 M C -1.285 175.002 176.300 -0.021 0.000 1.120 258 M CA -1.005 54.280 55.300 -0.025 0.000 0.909 258 M CB 2.383 34.956 32.600 -0.045 0.000 1.661 258 M HN 0.122 nan 8.290 nan 0.000 0.452 259 V N 1.266 121.171 119.914 -0.015 0.000 2.540 259 V HA 0.943 5.069 4.120 0.009 0.000 0.302 259 V C 0.106 176.191 176.094 -0.014 0.000 1.035 259 V CA -0.526 61.771 62.300 -0.005 0.000 0.873 259 V CB 1.863 33.692 31.823 0.010 0.000 0.992 259 V HN 1.026 nan 8.190 nan 0.000 0.428 260 G N 2.204 110.997 108.800 -0.012 0.000 2.605 260 G HA2 0.843 4.809 3.960 0.009 0.000 0.296 260 G HA3 0.843 4.809 3.960 0.009 0.000 0.296 260 G C -0.825 174.066 174.900 -0.014 0.000 1.304 260 G CA -0.266 44.819 45.100 -0.025 0.000 0.941 260 G HN 1.054 nan 8.290 nan 0.000 0.475 261 S N -2.136 113.539 115.700 -0.041 0.000 2.570 261 S HA 0.806 5.281 4.470 0.009 0.000 0.270 261 S C -0.381 174.148 174.600 -0.118 0.000 1.149 261 S CA -0.218 57.955 58.200 -0.045 0.000 0.837 261 S CB 1.161 64.350 63.200 -0.019 0.000 1.124 261 S HN 2.225 nan 8.310 nan 0.000 0.465 262 C N -0.415 118.805 119.300 -0.134 0.000 3.211 262 C HA 0.858 5.323 4.460 0.009 0.000 0.350 262 C C -2.128 172.791 174.990 -0.117 0.000 1.413 262 C CA -0.685 58.213 59.018 -0.200 0.000 1.203 262 C CB 0.691 28.153 27.740 -0.463 0.000 1.506 262 C HN 1.002 nan 8.230 nan 0.000 0.448 263 D N 0.239 120.577 120.400 -0.104 0.000 2.696 263 D HA 0.480 5.126 4.640 0.009 0.000 0.251 263 D C 0.762 177.058 176.300 -0.007 0.000 1.188 263 D CA -0.240 53.732 54.000 -0.047 0.000 0.876 263 D CB 2.260 43.033 40.800 -0.045 0.000 1.334 263 D HN 1.165 nan 8.370 nan 0.000 0.540 264 V N 1.214 121.111 119.914 -0.028 0.000 3.573 264 V HA 0.153 4.278 4.120 0.009 0.000 0.270 264 V C 0.957 176.993 176.094 -0.096 0.000 1.221 264 V CA 0.123 62.412 62.300 -0.018 0.000 1.163 264 V CB -0.678 30.944 31.823 -0.336 0.000 0.847 264 V HN 0.638 nan 8.190 nan 0.000 0.468 265 K N 0.155 120.508 120.400 -0.078 0.000 3.281 265 K HA -0.206 4.120 4.320 0.009 0.000 0.295 265 K C -0.281 176.402 176.600 0.138 0.000 1.233 265 K CA 1.466 57.777 56.287 0.039 0.000 0.866 265 K CB -2.261 30.313 32.500 0.123 0.000 1.265 265 K HN 0.946 nan 8.250 nan 0.000 0.482 266 F N -2.807 117.190 119.950 0.078 0.000 2.678 266 F HA 0.658 5.190 4.527 0.008 0.000 0.308 266 F C -3.014 172.816 175.800 0.049 0.000 1.118 266 F CA -2.948 55.085 58.000 0.055 0.000 0.959 266 F CB 1.006 40.034 39.000 0.046 0.000 1.305 266 F HN -0.310 nan 8.300 nan 0.000 0.443 267 P HA 0.460 nan 4.420 nan 0.000 0.272 267 P C -0.818 176.665 177.300 0.305 0.000 1.230 267 P CA -0.020 63.207 63.100 0.211 0.000 0.788 267 P CB 0.836 32.629 31.700 0.154 0.000 0.949 268 I N 0.795 121.466 120.570 0.168 0.000 2.647 268 I HA 0.382 4.558 4.170 0.009 0.000 0.295 268 I C 0.447 176.624 176.117 0.100 0.000 1.078 268 I CA -0.911 60.489 61.300 0.168 0.000 1.048 268 I CB 2.333 40.374 38.000 0.069 0.000 1.239 268 I HN 0.057 nan 8.210 nan 0.000 0.421 269 R N 4.970 125.560 120.500 0.150 0.000 2.608 269 R HA 0.319 4.664 4.340 0.009 0.000 0.277 269 R C 0.868 177.172 176.300 0.006 0.000 1.341 269 R CA -0.209 55.968 56.100 0.128 0.000 1.199 269 R CB 0.260 30.706 30.300 0.244 0.000 1.156 269 R HN 0.649 nan 8.270 nan 0.000 0.558 270 L N 1.092 122.239 121.223 -0.126 0.000 1.994 270 L HA -0.228 4.118 4.340 0.009 0.000 0.208 270 L C 2.251 178.969 176.870 -0.254 0.000 1.071 270 L CA 1.333 55.941 54.840 -0.386 0.000 0.745 270 L CB -0.299 41.255 42.059 -0.842 0.000 0.892 270 L HN 0.482 nan 8.230 nan 0.000 0.431 271 E N 0.694 120.899 120.200 0.007 0.000 2.171 271 E HA -0.181 4.175 4.350 0.009 0.000 0.197 271 E C 2.016 178.680 176.600 0.106 0.000 0.997 271 E CA 1.514 58.017 56.400 0.171 0.000 0.810 271 E CB -0.374 29.449 29.700 0.205 0.000 0.738 271 E HN 0.393 nan 8.360 nan 0.000 0.467 272 G N 0.323 109.189 108.800 0.109 0.000 2.404 272 G HA2 -0.216 3.750 3.960 0.009 0.000 0.215 272 G HA3 -0.216 3.750 3.960 0.009 0.000 0.215 272 G C 1.482 176.417 174.900 0.060 0.000 1.174 272 G CA 0.763 45.999 45.100 0.227 0.000 0.780 272 G HN 0.359 nan 8.290 nan 0.000 0.537 273 L N 0.756 121.711 121.223 -0.447 0.000 2.046 273 L HA 0.045 4.391 4.340 0.009 0.000 0.208 273 L C 2.734 179.489 176.870 -0.192 0.000 1.077 273 L CA 1.614 55.944 54.840 -0.852 0.000 0.747 273 L CB -0.642 40.874 42.059 -0.904 0.000 0.896 273 L HN 0.082 nan 8.230 nan 0.000 0.432 274 V N -0.846 119.016 119.914 -0.086 0.000 2.515 274 V HA -0.215 3.911 4.120 0.009 0.000 0.250 274 V C 2.439 178.586 176.094 0.090 0.000 1.058 274 V CA 1.695 64.022 62.300 0.045 0.000 1.064 274 V CB -0.144 31.748 31.823 0.115 0.000 0.675 274 V HN 0.497 nan 8.190 nan 0.000 0.461 275 L N 0.406 121.686 121.223 0.096 0.000 2.093 275 L HA -0.104 4.241 4.340 0.009 0.000 0.208 275 L C 2.555 179.485 176.870 0.100 0.000 1.085 275 L CA 2.115 57.014 54.840 0.099 0.000 0.755 275 L CB -0.616 41.510 42.059 0.111 0.000 0.904 275 L HN 0.595 nan 8.230 nan 0.000 0.435 276 T N -5.585 109.059 114.554 0.150 0.000 3.065 276 T HA -0.021 4.335 4.350 0.009 0.000 0.252 276 T C 0.619 175.265 174.700 -0.091 0.000 1.099 276 T CA 0.220 62.374 62.100 0.091 0.000 1.063 276 T CB -0.169 68.836 68.868 0.228 0.000 0.948 276 T HN 0.279 nan 8.240 nan 0.000 0.506 277 H N 1.636 120.754 119.070 0.081 0.000 2.591 277 H HA 0.297 4.858 4.556 0.009 0.000 0.241 277 H C 1.778 177.128 175.328 0.036 0.000 1.292 277 H CA -0.563 55.559 56.048 0.122 0.000 1.022 277 H CB 0.495 30.356 29.762 0.164 0.000 1.875 277 H HN 0.230 nan 8.280 nan 0.000 0.570 278 Q N 0.214 120.048 119.800 0.057 0.000 2.291 278 Q HA -0.160 4.186 4.340 0.009 0.000 0.206 278 Q C 0.589 176.531 176.000 -0.097 0.000 0.976 278 Q CA 1.366 57.164 55.803 -0.009 0.000 0.875 278 Q CB 0.243 28.971 28.738 -0.018 0.000 0.927 278 Q HN 0.465 nan 8.270 nan 0.000 0.450 279 Q N -0.870 118.817 119.800 -0.189 0.000 2.360 279 Q HA 0.164 4.510 4.340 0.009 0.000 0.202 279 Q C 0.634 176.220 176.000 -0.690 0.000 0.915 279 Q CA 0.387 55.928 55.803 -0.437 0.000 0.943 279 Q CB 0.247 28.643 28.738 -0.569 0.000 1.064 279 Q HN 0.489 nan 8.270 nan 0.000 0.511 280 F N -0.646 119.175 119.950 -0.215 0.000 2.789 280 F HA 0.118 4.651 4.527 0.011 0.000 0.320 280 F C 1.057 176.561 175.800 -0.493 0.000 1.079 280 F CA -0.315 57.434 58.000 -0.418 0.000 1.205 280 F CB 0.753 39.293 39.000 -0.766 0.000 1.046 280 F HN -0.154 nan 8.300 nan 0.000 0.586 281 S N -0.364 115.234 115.700 -0.170 0.000 2.704 281 S HA 0.848 5.324 4.470 0.009 0.000 0.296 281 S C -0.474 174.118 174.600 -0.013 0.000 1.138 281 S CA -0.359 57.780 58.200 -0.102 0.000 0.875 281 S CB 1.997 65.160 63.200 -0.062 0.000 1.151 281 S HN 0.081 nan 8.310 nan 0.000 0.500 282 S N 0.114 115.838 115.700 0.040 0.000 2.537 282 S HA 0.694 5.170 4.470 0.009 0.000 0.270 282 S C -1.852 172.853 174.600 0.174 0.000 1.142 282 S CA -0.721 57.524 58.200 0.076 0.000 0.870 282 S CB 1.427 64.651 63.200 0.040 0.000 1.112 282 S HN 1.478 nan 8.310 nan 0.000 0.466 283 Y N 0.837 121.140 120.300 0.005 0.000 2.298 283 Y HA 0.575 5.131 4.550 0.010 0.000 0.322 283 Y C -1.268 174.644 175.900 0.019 0.000 1.138 283 Y CA -0.768 57.339 58.100 0.011 0.000 1.127 283 Y CB 1.529 39.984 38.460 -0.010 0.000 1.178 283 Y HN 0.975 nan 8.280 nan 0.000 0.428 284 E N 8.718 128.784 120.200 -0.223 0.000 2.593 284 E HA 0.365 4.720 4.350 0.009 0.000 0.232 284 E C -2.298 174.115 176.600 -0.311 0.000 1.026 284 E CA -2.421 53.808 56.400 -0.285 0.000 0.772 284 E CB 1.326 30.972 29.700 -0.089 0.000 1.310 284 E HN 0.434 nan 8.360 nan 0.000 0.413 285 P HA -0.252 nan 4.420 nan 0.000 0.218 285 P C 0.712 177.940 177.300 -0.121 0.000 1.154 285 P CA 1.262 64.160 63.100 -0.337 0.000 0.872 285 P CB 0.300 31.787 31.700 -0.355 0.000 0.790 286 E N -1.292 118.844 120.200 -0.106 0.000 2.150 286 E HA -0.138 4.218 4.350 0.009 0.000 0.193 286 E C 1.900 178.502 176.600 0.003 0.000 0.985 286 E CA 0.826 57.202 56.400 -0.040 0.000 0.814 286 E CB -0.595 29.081 29.700 -0.040 0.000 0.752 286 E HN 0.216 nan 8.360 nan 0.000 0.466 287 L N -0.544 120.689 121.223 0.016 0.000 2.084 287 L HA 0.112 4.458 4.340 0.009 0.000 0.202 287 L C 0.235 177.226 176.870 0.202 0.000 1.074 287 L CA 1.310 56.199 54.840 0.080 0.000 0.757 287 L CB 0.280 42.378 42.059 0.064 0.000 0.918 287 L HN -0.041 nan 8.230 nan 0.000 0.444 288 F N 0.126 120.084 119.950 0.013 0.000 2.605 288 F HA 0.427 4.960 4.527 0.009 0.000 0.320 288 F C -2.094 173.768 175.800 0.103 0.000 1.159 288 F CA -2.162 55.878 58.000 0.065 0.000 0.999 288 F CB 1.160 40.199 39.000 0.065 0.000 1.258 288 F HN -0.141 nan 8.300 nan 0.000 0.464 289 P HA 0.069 nan 4.420 nan 0.000 0.236 289 P C 0.389 177.608 177.300 -0.135 0.000 1.172 289 P CA 0.676 63.679 63.100 -0.162 0.000 0.759 289 P CB 0.148 31.782 31.700 -0.110 0.000 0.843 290 G N 0.274 108.761 108.800 -0.523 0.000 2.400 290 G HA2 0.492 4.457 3.960 0.009 0.000 0.333 290 G HA3 0.492 4.457 3.960 0.009 0.000 0.333 290 G C -1.280 173.574 174.900 -0.077 0.000 1.143 290 G CA -0.683 44.060 45.100 -0.594 0.000 0.914 290 G HN 0.210 nan 8.290 nan 0.000 0.480 291 L N 1.507 122.571 121.223 -0.264 0.000 2.326 291 L HA 0.568 4.914 4.340 0.009 0.000 0.278 291 L C -0.769 176.080 176.870 -0.035 0.000 1.092 291 L CA -0.723 54.058 54.840 -0.098 0.000 0.810 291 L CB 0.756 42.611 42.059 -0.340 0.000 1.153 291 L HN 0.297 nan 8.230 nan 0.000 0.439 292 I N 5.676 126.289 120.570 0.072 0.000 2.312 292 I HA 0.221 4.396 4.170 0.009 0.000 0.290 292 I C -0.912 175.265 176.117 0.101 0.000 1.008 292 I CA 0.129 61.474 61.300 0.076 0.000 1.226 292 I CB 1.045 39.085 38.000 0.067 0.000 1.371 292 I HN 0.409 nan 8.210 nan 0.000 0.468 293 Y N 6.177 126.472 120.300 -0.007 0.000 2.356 293 Y HA 0.519 5.075 4.550 0.010 0.000 0.334 293 Y C 0.031 175.960 175.900 0.048 0.000 0.958 293 Y CA -0.737 57.372 58.100 0.015 0.000 1.196 293 Y CB 0.744 39.175 38.460 -0.048 0.000 1.137 293 Y HN 0.449 nan 8.280 nan 0.000 0.485 294 R N 6.896 127.427 120.500 0.052 0.000 2.296 294 R HA 0.249 4.594 4.340 0.009 0.000 0.327 294 R C -0.347 176.080 176.300 0.211 0.000 1.137 294 R CA -0.359 55.816 56.100 0.124 0.000 1.020 294 R CB 0.640 30.977 30.300 0.061 0.000 1.110 294 R HN 0.694 nan 8.270 nan 0.000 0.499 295 M N 3.173 122.945 119.600 0.288 0.000 2.238 295 M HA 0.075 4.561 4.480 0.009 0.000 0.347 295 M C 0.740 177.148 176.300 0.181 0.000 1.173 295 M CA -0.001 55.449 55.300 0.250 0.000 1.147 295 M CB 0.694 33.407 32.600 0.188 0.000 1.547 295 M HN 0.525 nan 8.290 nan 0.000 0.455 296 I N 2.116 122.793 120.570 0.179 0.000 2.585 296 I HA 0.058 4.234 4.170 0.009 0.000 0.254 296 I C 0.505 176.682 176.117 0.099 0.000 1.129 296 I CA 1.167 62.566 61.300 0.164 0.000 1.455 296 I CB -0.651 37.488 38.000 0.232 0.000 1.111 296 I HN 0.601 nan 8.210 nan 0.000 0.433 297 K N 2.707 123.152 120.400 0.074 0.000 2.613 297 K HA 0.373 4.698 4.320 0.009 0.000 0.248 297 K C -2.665 173.958 176.600 0.039 0.000 0.959 297 K CA -1.596 54.723 56.287 0.053 0.000 0.855 297 K CB 2.149 34.677 32.500 0.047 0.000 1.143 297 K HN -0.172 nan 8.250 nan 0.000 0.437 298 P HA 0.132 nan 4.420 nan 0.000 0.277 298 P C -0.966 176.367 177.300 0.054 0.000 1.271 298 P CA -0.573 62.554 63.100 0.044 0.000 0.795 298 P CB 0.665 32.387 31.700 0.037 0.000 1.101 299 R N 1.105 121.634 120.500 0.049 0.000 2.429 299 R HA 0.305 4.651 4.340 0.009 0.000 0.302 299 R C -0.561 175.770 176.300 0.051 0.000 1.268 299 R CA -0.040 56.093 56.100 0.055 0.000 1.090 299 R CB -0.706 29.619 30.300 0.042 0.000 1.102 299 R HN 0.371 nan 8.270 nan 0.000 0.522 300 I N 3.812 124.423 120.570 0.069 0.000 2.686 300 I HA 0.274 4.450 4.170 0.009 0.000 0.295 300 I C -0.414 175.758 176.117 0.092 0.000 1.114 300 I CA -0.957 60.383 61.300 0.065 0.000 1.038 300 I CB 2.226 40.263 38.000 0.060 0.000 1.238 300 I HN 0.139 nan 8.210 nan 0.000 0.420 301 V N 6.123 126.084 119.914 0.078 0.000 2.435 301 V HA 0.489 4.615 4.120 0.009 0.000 0.290 301 V C -0.225 175.927 176.094 0.096 0.000 1.030 301 V CA -0.562 61.794 62.300 0.093 0.000 0.881 301 V CB 1.818 33.677 31.823 0.061 0.000 0.983 301 V HN 0.389 nan 8.190 nan 0.000 0.445 302 L N 5.649 126.945 121.223 0.122 0.000 2.342 302 L HA 0.619 4.965 4.340 0.009 0.000 0.271 302 L C -0.452 176.464 176.870 0.076 0.000 1.008 302 L CA -0.256 54.641 54.840 0.095 0.000 0.818 302 L CB 1.682 43.776 42.059 0.059 0.000 1.296 302 L HN 0.404 nan 8.230 nan 0.000 0.427 303 L N 3.828 125.089 121.223 0.063 0.000 2.319 303 L HA 0.564 4.909 4.340 0.009 0.000 0.281 303 L C -1.076 175.686 176.870 -0.179 0.000 1.005 303 L CA -0.433 54.385 54.840 -0.037 0.000 0.828 303 L CB 1.449 43.592 42.059 0.140 0.000 1.227 303 L HN 0.416 nan 8.230 nan 0.000 0.415 304 I N 3.248 123.595 120.570 -0.372 0.000 2.404 304 I HA 0.461 4.637 4.170 0.009 0.000 0.293 304 I C -0.387 175.393 176.117 -0.560 0.000 0.992 304 I CA 0.023 61.142 61.300 -0.303 0.000 1.149 304 I CB 1.370 39.252 38.000 -0.197 0.000 1.315 304 I HN 0.188 nan 8.210 nan 0.000 0.446 305 F N 4.044 123.953 119.950 -0.067 0.000 2.523 305 F HA 0.383 4.915 4.527 0.009 0.000 0.329 305 F C 1.095 176.840 175.800 -0.092 0.000 1.061 305 F CA -0.750 57.197 58.000 -0.087 0.000 0.967 305 F CB 1.449 40.405 39.000 -0.073 0.000 1.218 305 F HN 0.195 nan 8.300 nan 0.000 0.480 306 V N 1.294 121.263 119.914 0.091 0.000 2.594 306 V HA -0.201 3.924 4.120 0.009 0.000 0.253 306 V C 1.972 178.103 176.094 0.062 0.000 1.069 306 V CA 2.500 64.828 62.300 0.045 0.000 1.082 306 V CB -0.551 31.302 31.823 0.050 0.000 0.680 306 V HN 0.901 nan 8.190 nan 0.000 0.469 307 S N -0.194 115.554 115.700 0.080 0.000 2.442 307 S HA 0.109 4.585 4.470 0.009 0.000 0.236 307 S C 1.791 176.394 174.600 0.004 0.000 1.007 307 S CA 1.346 59.569 58.200 0.037 0.000 0.965 307 S CB 0.038 63.242 63.200 0.007 0.000 0.773 307 S HN 1.693 nan 8.310 nan 0.000 0.504 308 G N 0.286 109.086 108.800 0.000 0.000 2.201 308 G HA2 -0.163 3.803 3.960 0.009 0.000 0.212 308 G HA3 -0.163 3.803 3.960 0.009 0.000 0.212 308 G C -0.062 174.814 174.900 -0.040 0.000 0.994 308 G CA -0.159 44.873 45.100 -0.113 0.000 0.644 308 G HN 0.433 nan 8.290 nan 0.000 0.508 309 K N 0.755 121.181 120.400 0.043 0.000 2.326 309 K HA 0.597 4.922 4.320 0.009 0.000 0.275 309 K C 0.106 176.839 176.600 0.221 0.000 1.018 309 K CA -0.105 56.221 56.287 0.065 0.000 0.962 309 K CB 1.936 34.413 32.500 -0.039 0.000 0.953 309 K HN 0.250 nan 8.250 nan 0.000 0.475 310 V N 2.577 122.587 119.914 0.161 0.000 2.709 310 V HA 0.376 4.502 4.120 0.009 0.000 0.308 310 V C -0.408 175.787 176.094 0.167 0.000 1.062 310 V CA -1.022 61.399 62.300 0.202 0.000 0.901 310 V CB 2.326 34.264 31.823 0.192 0.000 1.003 310 V HN 0.407 nan 8.190 nan 0.000 0.425 311 V N 5.435 125.478 119.914 0.214 0.000 2.604 311 V HA 0.623 4.749 4.120 0.009 0.000 0.305 311 V C -0.864 175.304 176.094 0.123 0.000 1.043 311 V CA -0.578 61.819 62.300 0.162 0.000 0.888 311 V CB 1.825 33.785 31.823 0.230 0.000 0.995 311 V HN 0.658 nan 8.190 nan 0.000 0.429 312 L N 3.737 125.009 121.223 0.082 0.000 2.385 312 L HA 0.844 5.190 4.340 0.009 0.000 0.273 312 L C -0.104 176.794 176.870 0.046 0.000 0.990 312 L CA 0.076 54.958 54.840 0.071 0.000 0.821 312 L CB 2.100 44.201 42.059 0.071 0.000 1.279 312 L HN 0.743 nan 8.230 nan 0.000 0.412 313 T N 0.464 115.045 114.554 0.044 0.000 2.843 313 T HA 0.663 5.019 4.350 0.009 0.000 0.302 313 T C 0.419 175.132 174.700 0.021 0.000 1.232 313 T CA 0.248 62.363 62.100 0.026 0.000 1.009 313 T CB 1.679 70.564 68.868 0.028 0.000 1.254 313 T HN 0.979 nan 8.240 nan 0.000 0.504 314 G N 0.780 109.584 108.800 0.007 0.000 2.201 314 G HA2 0.110 4.076 3.960 0.009 0.000 0.212 314 G HA3 0.110 4.076 3.960 0.009 0.000 0.212 314 G C 0.410 175.308 174.900 -0.004 0.000 0.994 314 G CA 0.140 45.242 45.100 0.004 0.000 0.644 314 G HN 1.330 nan 8.290 nan 0.000 0.508 315 A N 0.200 123.014 122.820 -0.010 0.000 2.445 315 A HA 0.655 4.981 4.320 0.009 0.000 0.242 315 A C 1.307 178.874 177.584 -0.029 0.000 1.075 315 A CA 0.852 52.876 52.037 -0.022 0.000 0.777 315 A CB 0.468 19.444 19.000 -0.040 0.000 1.013 315 A HN 0.125 nan 8.150 nan 0.000 0.493 316 K N 0.131 120.513 120.400 -0.029 0.000 2.348 316 K HA 0.182 4.508 4.320 0.009 0.000 0.194 316 K C 0.259 176.839 176.600 -0.033 0.000 1.052 316 K CA 1.151 57.418 56.287 -0.034 0.000 1.004 316 K CB 0.324 32.807 32.500 -0.029 0.000 0.873 316 K HN 0.835 nan 8.250 nan 0.000 0.523 317 V N -2.697 117.196 119.914 -0.036 0.000 3.114 317 V HA 0.411 4.537 4.120 0.009 0.000 0.308 317 V C 1.015 177.060 176.094 -0.082 0.000 1.168 317 V CA -1.079 61.198 62.300 -0.039 0.000 1.015 317 V CB 2.383 34.196 31.823 -0.017 0.000 1.050 317 V HN -0.030 nan 8.190 nan 0.000 0.433 318 R N 1.509 121.943 120.500 -0.111 0.000 2.105 318 R HA -0.114 4.232 4.340 0.009 0.000 0.239 318 R C 2.022 178.124 176.300 -0.329 0.000 1.135 318 R CA 2.267 58.211 56.100 -0.260 0.000 0.967 318 R CB -0.519 29.646 30.300 -0.224 0.000 0.861 318 R HN 1.074 nan 8.270 nan 0.000 0.442 319 A N 1.096 123.852 122.820 -0.107 0.000 1.940 319 A HA -0.206 4.119 4.320 0.009 0.000 0.219 319 A C 1.857 179.448 177.584 0.012 0.000 1.176 319 A CA 1.742 53.788 52.037 0.016 0.000 0.631 319 A CB -0.430 18.606 19.000 0.060 0.000 0.814 319 A HN 0.544 nan 8.150 nan 0.000 0.446 320 E N -0.363 119.823 120.200 -0.022 0.000 2.118 320 E HA -0.170 4.186 4.350 0.009 0.000 0.195 320 E C 1.817 178.418 176.600 0.002 0.000 0.992 320 E CA 1.080 57.480 56.400 0.001 0.000 0.804 320 E CB -0.220 29.476 29.700 -0.006 0.000 0.741 320 E HN 0.546 nan 8.360 nan 0.000 0.458 321 I N 0.378 120.900 120.570 -0.079 0.000 2.202 321 I HA -0.260 3.915 4.170 0.009 0.000 0.242 321 I C 2.129 178.295 176.117 0.081 0.000 1.091 321 I CA 1.619 62.879 61.300 -0.067 0.000 1.368 321 I CB -1.178 36.686 38.000 -0.227 0.000 1.058 321 I HN 0.225 nan 8.210 nan 0.000 0.410 322 Y N 0.946 121.285 120.300 0.065 0.000 2.145 322 Y HA -0.255 4.299 4.550 0.007 0.000 0.286 322 Y C 2.785 178.750 175.900 0.108 0.000 1.145 322 Y CA 1.109 59.262 58.100 0.089 0.000 1.148 322 Y CB -0.249 38.243 38.460 0.053 0.000 0.981 322 Y HN 0.252 nan 8.280 nan 0.000 0.507 323 E N 0.794 121.132 120.200 0.231 0.000 2.085 323 E HA -0.247 4.108 4.350 0.009 0.000 0.194 323 E C 2.306 178.968 176.600 0.103 0.000 0.994 323 E CA 1.095 57.576 56.400 0.136 0.000 0.801 323 E CB -0.185 29.571 29.700 0.094 0.000 0.743 323 E HN 0.411 nan 8.360 nan 0.000 0.453 324 A N 0.387 123.271 122.820 0.107 0.000 1.933 324 A HA -0.161 4.165 4.320 0.009 0.000 0.218 324 A C 1.964 179.598 177.584 0.082 0.000 1.175 324 A CA 1.219 53.299 52.037 0.073 0.000 0.628 324 A CB -0.783 18.263 19.000 0.076 0.000 0.814 324 A HN 0.517 nan 8.150 nan 0.000 0.444 325 F N 0.718 120.688 119.950 0.034 0.000 2.259 325 F HA -0.040 4.490 4.527 0.006 0.000 0.298 325 F C 2.127 177.957 175.800 0.050 0.000 1.088 325 F CA 1.588 59.610 58.000 0.036 0.000 1.358 325 F CB 0.028 39.064 39.000 0.061 0.000 1.040 325 F HN 0.190 nan 8.300 nan 0.000 0.505 326 E N 0.397 120.591 120.200 -0.009 0.000 2.150 326 E HA -0.166 4.190 4.350 0.009 0.000 0.193 326 E C 1.826 178.361 176.600 -0.108 0.000 0.985 326 E CA 0.853 57.207 56.400 -0.077 0.000 0.814 326 E CB -0.501 29.213 29.700 0.023 0.000 0.752 326 E HN 0.439 nan 8.360 nan 0.000 0.466 327 N N 0.905 119.550 118.700 -0.091 0.000 2.142 327 N HA -0.076 4.670 4.740 0.009 0.000 0.186 327 N C 1.949 177.347 175.510 -0.187 0.000 1.023 327 N CA 0.553 53.539 53.050 -0.106 0.000 0.852 327 N CB -0.215 38.221 38.487 -0.085 0.000 0.998 327 N HN 0.176 nan 8.380 nan 0.000 0.424 328 I N -0.221 120.186 120.570 -0.272 0.000 2.761 328 I HA -0.210 3.966 4.170 0.009 0.000 0.261 328 I C 1.851 177.771 176.117 -0.328 0.000 1.198 328 I CA 0.458 61.538 61.300 -0.366 0.000 1.482 328 I CB 0.006 37.769 38.000 -0.394 0.000 1.100 328 I HN 0.041 nan 8.210 nan 0.000 0.445 329 Y N 3.171 123.149 120.300 -0.536 0.000 2.097 329 Y HA -0.174 4.382 4.550 0.011 0.000 0.282 329 Y C -0.690 175.111 175.900 -0.164 0.000 1.152 329 Y CA 1.994 59.824 58.100 -0.451 0.000 1.136 329 Y CB -1.677 36.440 38.460 -0.573 0.000 0.975 329 Y HN 0.184 nan 8.280 nan 0.000 0.498 330 P HA -0.166 nan 4.420 nan 0.000 0.219 330 P C 1.701 178.928 177.300 -0.122 0.000 1.150 330 P CA 1.522 64.529 63.100 -0.155 0.000 0.814 330 P CB -0.081 31.592 31.700 -0.044 0.000 0.787 331 I N -0.258 120.248 120.570 -0.106 0.000 2.252 331 I HA -0.159 4.016 4.170 0.009 0.000 0.245 331 I C 2.598 178.751 176.117 0.061 0.000 1.102 331 I CA 1.175 62.463 61.300 -0.019 0.000 1.385 331 I CB -1.380 36.519 38.000 -0.168 0.000 1.064 331 I HN -0.046 nan 8.210 nan 0.000 0.414 332 L N 0.164 121.346 121.223 -0.070 0.000 2.093 332 L HA -0.169 4.177 4.340 0.009 0.000 0.208 332 L C 2.497 179.474 176.870 0.177 0.000 1.085 332 L CA 1.104 55.974 54.840 0.050 0.000 0.755 332 L CB -0.588 41.441 42.059 -0.049 0.000 0.904 332 L HN 0.189 nan 8.230 nan 0.000 0.435 333 K N 0.299 120.662 120.400 -0.062 0.000 2.147 333 K HA -0.114 4.212 4.320 0.009 0.000 0.205 333 K C 2.007 178.493 176.600 -0.191 0.000 1.049 333 K CA 1.241 57.390 56.287 -0.230 0.000 0.936 333 K CB -0.401 31.881 32.500 -0.364 0.000 0.722 333 K HN 0.399 nan 8.250 nan 0.000 0.446 334 G N -0.150 108.596 108.800 -0.091 0.000 2.625 334 G HA2 -0.163 3.803 3.960 0.009 0.000 0.214 334 G HA3 -0.163 3.803 3.960 0.009 0.000 0.214 334 G C 0.670 175.268 174.900 -0.503 0.000 1.132 334 G CA 0.396 45.352 45.100 -0.240 0.000 0.782 334 G HN 0.178 nan 8.290 nan 0.000 0.538 335 F N -0.550 119.369 119.950 -0.051 0.000 2.791 335 F HA 0.410 4.942 4.527 0.008 0.000 0.316 335 F C 1.044 176.848 175.800 0.007 0.000 1.134 335 F CA -1.264 56.729 58.000 -0.012 0.000 1.222 335 F CB 0.263 39.269 39.000 0.009 0.000 1.034 335 F HN -0.119 nan 8.300 nan 0.000 0.516 336 R N 1.818 122.321 120.500 0.005 0.000 2.811 336 R HA 0.092 4.438 4.340 0.009 0.000 0.265 336 R C -0.118 176.184 176.300 0.004 0.000 1.026 336 R CA 0.202 56.254 56.100 -0.080 0.000 1.142 336 R CB 0.514 30.438 30.300 -0.625 0.000 1.027 336 R HN 0.060 nan 8.270 nan 0.000 0.465 337 K N 2.809 123.251 120.400 0.071 0.000 2.281 337 K HA 0.112 4.437 4.320 0.009 0.000 0.272 337 K C 0.018 176.629 176.600 0.018 0.000 1.048 337 K CA -0.343 55.978 56.287 0.057 0.000 0.898 337 K CB 1.535 34.092 32.500 0.095 0.000 1.128 337 K HN 0.794 nan 8.250 nan 0.000 0.460 338 T N 0.000 114.549 114.554 -0.008 0.000 3.816 338 T HA 0.000 4.356 4.350 0.009 0.000 0.228 338 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 338 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 338 T HN 0.000 nan 8.240 nan 0.000 0.658