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 2xd7_1_A DATA FIRST_RESID 178 DATA SEQUENCE GPGDGFTILS SKSLVLGQKL SLTQSDISHI GSMRVEGIVH PTTAEIDLKE DATA SEQUENCE DIGKALEKAG GKEFLETVKE LRKSQGPLEV AEAAVSQSSG LAAKFVIHCH DATA SEQUENCE IPQWGSDKCE EQLEETIKNC LSAAEDKKLK SVAFPPFPSG RNCFPKQTAA DATA SEQUENCE QVTLKAISAH FDDSSASSLK NVYFLLFDSE SIGIYVQEMA KL 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 178 G HA2 0.000 nan 3.960 nan 0.000 0.244 178 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 178 G C 0.000 174.819 174.900 -0.136 0.000 0.946 178 G CA 0.000 45.103 45.100 0.004 0.000 0.502 179 P HA 0.227 nan 4.420 nan 0.000 0.223 179 P C 1.124 178.247 177.300 -0.294 0.000 1.151 179 P CA 1.791 64.569 63.100 -0.537 0.000 0.787 179 P CB 0.195 31.377 31.700 -0.864 0.000 0.788 180 G N -0.517 108.236 108.800 -0.079 0.000 2.710 180 G HA2 0.013 3.974 3.960 0.001 0.000 0.668 180 G HA3 0.013 3.974 3.960 0.001 0.000 0.668 180 G C -0.399 174.569 174.900 0.114 0.000 1.320 180 G CA -0.481 44.626 45.100 0.012 0.000 0.860 180 G HN 0.489 nan 8.290 nan 0.000 0.538 181 D N -0.318 120.116 120.400 0.056 0.000 2.658 181 D HA 0.491 5.132 4.640 0.001 0.000 0.230 181 D C 2.201 178.495 176.300 -0.009 0.000 1.118 181 D CA 2.302 56.310 54.000 0.013 0.000 0.848 181 D CB 0.113 40.904 40.800 -0.016 0.000 1.160 181 D HN 2.564 nan 8.370 nan 0.000 0.497 182 G N 0.431 109.152 108.800 -0.132 0.000 2.218 182 G HA2 -0.073 3.887 3.960 0.001 0.000 0.216 182 G HA3 -0.073 3.887 3.960 0.001 0.000 0.216 182 G C 0.126 174.708 174.900 -0.531 0.000 0.994 182 G CA 0.041 44.882 45.100 -0.432 0.000 0.637 182 G HN 0.897 nan 8.290 nan 0.000 0.505 183 F N 2.137 122.017 119.950 -0.117 0.000 2.460 183 F HA 0.598 5.126 4.527 0.001 0.000 0.341 183 F C 0.292 176.063 175.800 -0.048 0.000 1.130 183 F CA -0.556 57.398 58.000 -0.076 0.000 0.962 183 F CB 2.319 41.254 39.000 -0.108 0.000 1.171 183 F HN -0.063 nan 8.300 nan 0.000 0.436 184 T N 4.916 119.532 114.554 0.103 0.000 2.767 184 T HA 0.524 4.875 4.350 0.001 0.000 0.284 184 T C 0.027 174.791 174.700 0.107 0.000 0.973 184 T CA -0.443 61.705 62.100 0.079 0.000 0.996 184 T CB 0.788 69.680 68.868 0.040 0.000 0.927 184 T HN 0.237 nan 8.240 nan 0.000 0.456 185 I N 3.847 124.478 120.570 0.103 0.000 2.396 185 I HA 0.131 4.301 4.170 0.001 0.000 0.289 185 I C 1.164 177.332 176.117 0.084 0.000 1.056 185 I CA 0.003 61.372 61.300 0.116 0.000 1.365 185 I CB 0.599 38.670 38.000 0.118 0.000 1.407 185 I HN 0.613 nan 8.210 nan 0.000 0.509 186 L N 3.822 125.094 121.223 0.083 0.000 2.298 186 L HA 0.194 4.535 4.340 0.001 0.000 0.209 186 L C 0.909 177.811 176.870 0.052 0.000 1.084 186 L CA 0.589 55.466 54.840 0.060 0.000 0.816 186 L CB -0.063 42.030 42.059 0.057 0.000 0.967 186 L HN 0.698 nan 8.230 nan 0.000 0.460 187 S N -1.966 113.770 115.700 0.059 0.000 2.578 187 S HA 0.569 5.040 4.470 0.001 0.000 0.272 187 S C -1.407 173.224 174.600 0.052 0.000 1.145 187 S CA -0.510 57.718 58.200 0.046 0.000 0.835 187 S CB 1.793 65.014 63.200 0.036 0.000 1.104 187 S HN -0.073 nan 8.310 nan 0.000 0.458 188 S N 1.169 116.893 115.700 0.039 0.000 2.533 188 S HA 0.691 5.162 4.470 0.001 0.000 0.271 188 S C -1.825 172.789 174.600 0.024 0.000 1.143 188 S CA -0.645 57.576 58.200 0.035 0.000 0.891 188 S CB 1.476 64.692 63.200 0.027 0.000 1.105 188 S HN 0.800 nan 8.310 nan 0.000 0.468 189 K N 1.534 121.949 120.400 0.024 0.000 2.464 189 K HA 0.636 4.956 4.320 0.001 0.000 0.253 189 K C -1.230 175.374 176.600 0.006 0.000 0.933 189 K CA -0.544 55.754 56.287 0.017 0.000 0.801 189 K CB 1.665 34.181 32.500 0.027 0.000 1.271 189 K HN 0.619 nan 8.250 nan 0.000 0.430 190 S N 4.512 120.208 115.700 -0.006 0.000 2.454 190 S HA 0.488 4.958 4.470 0.001 0.000 0.306 190 S C -0.045 174.543 174.600 -0.020 0.000 1.100 190 S CA -0.921 57.264 58.200 -0.026 0.000 1.087 190 S CB 0.628 63.807 63.200 -0.035 0.000 1.019 190 S HN 0.540 nan 8.310 nan 0.000 0.480 191 L N 2.879 124.081 121.223 -0.035 0.000 2.490 191 L HA 0.304 4.644 4.340 0.001 0.000 0.245 191 L C 1.631 178.485 176.870 -0.027 0.000 1.185 191 L CA -0.933 53.898 54.840 -0.015 0.000 0.813 191 L CB 0.308 42.361 42.059 -0.011 0.000 1.233 191 L HN 0.601 nan 8.230 nan 0.000 0.489 192 V N 0.386 120.297 119.914 -0.006 0.000 2.490 192 V HA -0.218 3.902 4.120 0.001 0.000 0.250 192 V C 1.754 177.834 176.094 -0.023 0.000 1.061 192 V CA 1.475 63.771 62.300 -0.007 0.000 1.064 192 V CB -0.481 31.348 31.823 0.009 0.000 0.670 192 V HN 0.534 nan 8.190 nan 0.000 0.461 193 L N 0.310 121.509 121.223 -0.040 0.000 2.611 193 L HA 0.336 4.676 4.340 0.001 0.000 0.229 193 L C 1.687 178.498 176.870 -0.099 0.000 1.137 193 L CA 0.806 55.611 54.840 -0.059 0.000 0.901 193 L CB -0.187 41.841 42.059 -0.052 0.000 1.098 193 L HN 0.582 nan 8.230 nan 0.000 0.456 194 G N -0.373 108.365 108.800 -0.104 0.000 2.175 194 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 194 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 194 G C 0.126 174.930 174.900 -0.161 0.000 0.982 194 G CA -0.339 44.697 45.100 -0.107 0.000 0.641 194 G HN 0.378 nan 8.290 nan 0.000 0.527 195 Q N 0.287 119.928 119.800 -0.265 0.000 2.332 195 Q HA 0.553 4.893 4.340 0.001 0.000 0.263 195 Q C 0.295 176.161 176.000 -0.222 0.000 0.979 195 Q CA 0.342 55.927 55.803 -0.363 0.000 0.885 195 Q CB 1.027 29.261 28.738 -0.839 0.000 1.218 195 Q HN 0.424 nan 8.270 nan 0.000 0.405 196 K N 2.837 123.130 120.400 -0.179 0.000 2.213 196 K HA 0.392 4.712 4.320 0.001 0.000 0.270 196 K C -1.223 175.307 176.600 -0.117 0.000 1.002 196 K CA -0.345 55.869 56.287 -0.122 0.000 0.868 196 K CB 0.555 32.982 32.500 -0.122 0.000 1.093 196 K HN 0.553 nan 8.250 nan 0.000 0.454 197 L N 3.013 124.227 121.223 -0.016 0.000 2.282 197 L HA 0.409 4.749 4.340 0.001 0.000 0.288 197 L C -0.452 176.468 176.870 0.083 0.000 1.033 197 L CA -0.749 54.148 54.840 0.095 0.000 0.807 197 L CB 1.808 44.025 42.059 0.265 0.000 1.209 197 L HN 0.608 nan 8.230 nan 0.000 0.423 198 S N 3.914 119.662 115.700 0.079 0.000 2.594 198 S HA 0.583 5.053 4.470 0.001 0.000 0.296 198 S C -0.394 174.358 174.600 0.254 0.000 1.124 198 S CA -0.598 57.667 58.200 0.109 0.000 1.011 198 S CB 1.743 64.963 63.200 0.034 0.000 1.016 198 S HN 0.384 nan 8.310 nan 0.000 0.485 199 L N 3.454 124.781 121.223 0.174 0.000 2.276 199 L HA 0.524 4.864 4.340 0.001 0.000 0.286 199 L C -0.037 176.916 176.870 0.139 0.000 1.061 199 L CA -0.170 54.745 54.840 0.126 0.000 0.807 199 L CB 1.008 43.084 42.059 0.027 0.000 1.177 199 L HN 0.578 nan 8.230 nan 0.000 0.429 200 T N 1.865 116.506 114.554 0.145 0.000 2.900 200 T HA 0.438 4.788 4.350 0.001 0.000 0.295 200 T C -0.815 173.967 174.700 0.136 0.000 1.044 200 T CA -0.742 61.456 62.100 0.164 0.000 0.995 200 T CB 2.453 71.447 68.868 0.210 0.000 1.072 200 T HN 0.502 nan 8.240 nan 0.000 0.473 201 Q N 1.287 121.170 119.800 0.137 0.000 2.337 201 Q HA 0.712 5.053 4.340 0.001 0.000 0.266 201 Q C -0.821 175.222 176.000 0.072 0.000 1.023 201 Q CA -0.487 55.388 55.803 0.121 0.000 0.829 201 Q CB 1.472 30.262 28.738 0.087 0.000 1.306 201 Q HN 0.861 nan 8.270 nan 0.000 0.449 202 S N 2.379 118.137 115.700 0.096 0.000 2.643 202 S HA 0.301 4.771 4.470 0.001 0.000 0.270 202 S C -1.455 173.165 174.600 0.033 0.000 1.166 202 S CA -0.967 57.151 58.200 -0.137 0.000 0.815 202 S CB 1.416 64.132 63.200 -0.805 0.000 1.139 202 S HN 0.721 nan 8.310 nan 0.000 0.472 203 D N 1.105 121.478 120.400 -0.045 0.000 2.401 203 D HA 0.273 4.913 4.640 0.001 0.000 0.254 203 D C 2.119 178.304 176.300 -0.192 0.000 1.192 203 D CA 0.833 54.784 54.000 -0.081 0.000 0.885 203 D CB 1.085 41.970 40.800 0.141 0.000 1.147 203 D HN 0.776 nan 8.370 nan 0.000 0.478 204 I N 2.995 123.245 120.570 -0.534 0.000 2.121 204 I HA -0.394 3.776 4.170 0.001 0.000 0.243 204 I C 2.339 178.339 176.117 -0.194 0.000 1.047 204 I CA 2.594 63.642 61.300 -0.421 0.000 1.308 204 I CB -1.459 36.226 38.000 -0.524 0.000 1.015 204 I HN 0.604 nan 8.210 nan 0.000 0.410 205 S N -0.813 114.721 115.700 -0.277 0.000 2.488 205 S HA -0.255 4.215 4.470 0.001 0.000 0.246 205 S C 1.581 175.972 174.600 -0.347 0.000 0.992 205 S CA 1.740 59.750 58.200 -0.316 0.000 0.963 205 S CB -0.888 62.063 63.200 -0.415 0.000 0.754 205 S HN 0.951 nan 8.310 nan 0.000 0.519 206 H N -0.631 118.378 119.070 -0.101 0.000 2.551 206 H HA 0.369 4.926 4.556 0.001 0.000 0.271 206 H C 1.661 177.047 175.328 0.096 0.000 0.984 206 H CA -0.199 55.811 56.048 -0.064 0.000 1.164 206 H CB 0.022 29.645 29.762 -0.233 0.000 1.437 206 H HN 0.206 nan 8.280 nan 0.000 0.550 207 I N 0.695 121.371 120.570 0.176 0.000 2.236 207 I HA -0.201 3.969 4.170 0.001 0.000 0.249 207 I C 2.339 178.513 176.117 0.095 0.000 1.102 207 I CA 1.561 62.982 61.300 0.201 0.000 1.365 207 I CB -0.193 37.867 38.000 0.099 0.000 1.051 207 I HN 0.341 nan 8.210 nan 0.000 0.420 208 G N -1.531 107.284 108.800 0.026 0.000 2.920 208 G HA2 0.043 4.004 3.960 0.001 0.000 0.208 208 G HA3 0.043 4.004 3.960 0.001 0.000 0.208 208 G C 1.441 176.335 174.900 -0.009 0.000 1.159 208 G CA 0.619 45.695 45.100 -0.040 0.000 0.784 208 G HN 0.544 nan 8.290 nan 0.000 0.535 209 S N -0.172 115.573 115.700 0.075 0.000 2.524 209 S HA 0.444 4.915 4.470 0.001 0.000 0.215 209 S C 1.077 175.705 174.600 0.047 0.000 0.986 209 S CA -0.361 57.886 58.200 0.077 0.000 0.911 209 S CB -0.124 63.158 63.200 0.137 0.000 0.805 209 S HN 0.273 nan 8.310 nan 0.000 0.501 210 M N 2.622 122.224 119.600 0.003 0.000 2.327 210 M HA 0.065 4.545 4.480 0.001 0.000 0.353 210 M C -0.340 175.745 176.300 -0.360 0.000 1.539 210 M CA 0.182 55.222 55.300 -0.433 0.000 1.039 210 M CB 0.290 32.541 32.600 -0.582 0.000 1.967 210 M HN 0.158 nan 8.290 nan 0.000 0.459 211 R N 4.815 125.069 120.500 -0.409 0.000 3.266 211 R HA 0.294 4.635 4.340 0.001 0.000 0.224 211 R C -0.952 175.176 176.300 -0.288 0.000 1.525 211 R CA -0.282 55.658 56.100 -0.266 0.000 1.364 211 R CB -0.456 29.728 30.300 -0.193 0.000 1.276 211 R HN 0.589 nan 8.270 nan 0.000 0.660 212 V N -2.102 117.667 119.914 -0.242 0.000 3.049 212 V HA 0.308 4.429 4.120 0.001 0.000 0.309 212 V C 0.501 176.537 176.094 -0.096 0.000 1.148 212 V CA -0.938 61.264 62.300 -0.164 0.000 0.990 212 V CB 2.419 34.112 31.823 -0.217 0.000 1.039 212 V HN 0.408 nan 8.190 nan 0.000 0.430 213 E N 2.413 122.592 120.200 -0.035 0.000 2.299 213 E HA 0.298 4.649 4.350 0.001 0.000 0.193 213 E C 0.827 177.442 176.600 0.025 0.000 0.998 213 E CA 0.971 57.370 56.400 -0.002 0.000 0.851 213 E CB 0.678 30.402 29.700 0.039 0.000 0.795 213 E HN 1.006 nan 8.360 nan 0.000 0.492 214 G N 1.056 109.849 108.800 -0.012 0.000 2.740 214 G HA2 0.547 4.507 3.960 0.001 0.000 0.296 214 G HA3 0.547 4.507 3.960 0.001 0.000 0.296 214 G C -0.978 173.853 174.900 -0.114 0.000 1.439 214 G CA -0.636 44.454 45.100 -0.017 0.000 1.066 214 G HN -0.061 nan 8.290 nan 0.000 0.527 215 I N 1.894 122.391 120.570 -0.123 0.000 2.404 215 I HA 0.306 4.477 4.170 0.001 0.000 0.293 215 I C 0.039 176.038 176.117 -0.196 0.000 0.992 215 I CA -1.145 60.050 61.300 -0.174 0.000 1.149 215 I CB 2.180 40.099 38.000 -0.135 0.000 1.315 215 I HN 0.062 nan 8.210 nan 0.000 0.446 216 V N 5.475 125.214 119.914 -0.292 0.000 2.555 216 V HA 0.057 4.177 4.120 0.001 0.000 0.286 216 V C 0.249 176.315 176.094 -0.047 0.000 1.044 216 V CA -0.207 61.944 62.300 -0.249 0.000 1.026 216 V CB 0.689 32.227 31.823 -0.474 0.000 0.981 216 V HN 0.685 nan 8.190 nan 0.000 0.480 217 H N 6.422 125.434 119.070 -0.097 0.000 2.697 217 H HA 0.361 4.917 4.556 0.001 0.000 0.270 217 H C -2.657 172.734 175.328 0.105 0.000 1.188 217 H CA -2.428 53.627 56.048 0.011 0.000 1.322 217 H CB 1.752 31.526 29.762 0.019 0.000 1.405 217 H HN 0.456 nan 8.280 nan 0.000 0.502 218 P HA 0.053 nan 4.420 nan 0.000 0.267 218 P C -0.199 177.021 177.300 -0.134 0.000 1.205 218 P CA 0.342 63.466 63.100 0.040 0.000 0.765 218 P CB 1.459 33.291 31.700 0.221 0.000 0.828 219 T N 0.821 115.302 114.554 -0.121 0.000 2.637 219 T HA 0.601 4.951 4.350 0.001 0.000 0.303 219 T C -0.756 173.903 174.700 -0.069 0.000 1.288 219 T CA -0.288 61.705 62.100 -0.179 0.000 1.040 219 T CB 0.615 69.209 68.868 -0.456 0.000 1.644 219 T HN 0.397 nan 8.240 nan 0.000 0.480 220 T N -0.606 113.869 114.554 -0.131 0.000 2.922 220 T HA 0.731 5.082 4.350 0.001 0.000 0.281 220 T C 1.734 176.142 174.700 -0.486 0.000 1.005 220 T CA 0.045 61.973 62.100 -0.287 0.000 0.982 220 T CB 0.735 69.509 68.868 -0.156 0.000 1.158 220 T HN 0.863 nan 8.240 nan 0.000 0.566 221 A N 0.412 122.741 122.820 -0.818 0.000 1.927 221 A HA -0.152 4.168 4.320 0.001 0.000 0.220 221 A C 1.931 179.397 177.584 -0.197 0.000 1.185 221 A CA 2.104 53.851 52.037 -0.484 0.000 0.639 221 A CB -1.222 17.621 19.000 -0.262 0.000 0.820 221 A HN 0.901 nan 8.150 nan 0.000 0.451 222 E N -1.099 119.008 120.200 -0.156 0.000 2.502 222 E HA 0.232 4.582 4.350 0.001 0.000 0.194 222 E C 0.173 176.723 176.600 -0.083 0.000 1.062 222 E CA 0.125 56.471 56.400 -0.090 0.000 0.867 222 E CB -0.420 29.244 29.700 -0.060 0.000 0.888 222 E HN 0.567 nan 8.360 nan 0.000 0.510 223 I N 1.704 122.216 120.570 -0.097 0.000 6.673 223 I HA -0.312 3.859 4.170 0.001 0.000 0.126 223 I C -0.850 175.289 176.117 0.038 0.000 1.823 223 I CA 0.098 61.364 61.300 -0.058 0.000 2.064 223 I CB -1.718 36.190 38.000 -0.153 0.000 3.515 223 I HN 0.128 nan 8.210 nan 0.000 0.178 224 D N 2.477 122.909 120.400 0.054 0.000 2.377 224 D HA 0.534 5.174 4.640 0.001 0.000 0.245 224 D C 0.798 177.236 176.300 0.229 0.000 1.196 224 D CA -0.236 53.822 54.000 0.098 0.000 0.962 224 D CB 0.724 41.566 40.800 0.070 0.000 1.127 224 D HN 0.314 nan 8.370 nan 0.000 0.471 225 L N -0.343 120.980 121.223 0.168 0.000 3.347 225 L HA 0.248 4.589 4.340 0.001 0.000 0.306 225 L C 1.599 178.543 176.870 0.124 0.000 1.301 225 L CA -0.211 54.730 54.840 0.168 0.000 0.985 225 L CB 0.141 42.267 42.059 0.111 0.000 1.400 225 L HN 0.462 nan 8.230 nan 0.000 0.601 226 K N 0.392 120.864 120.400 0.121 0.000 2.393 226 K HA 0.087 4.408 4.320 0.001 0.000 0.193 226 K C 0.772 177.432 176.600 0.100 0.000 1.026 226 K CA 0.535 56.877 56.287 0.091 0.000 1.064 226 K CB -0.060 32.484 32.500 0.073 0.000 0.833 226 K HN 0.425 nan 8.250 nan 0.000 0.521 227 E N 0.695 120.977 120.200 0.136 0.000 2.312 227 E HA 0.102 4.452 4.350 0.001 0.000 0.259 227 E C -0.533 176.142 176.600 0.124 0.000 1.122 227 E CA -0.370 56.113 56.400 0.139 0.000 0.922 227 E CB 0.822 30.629 29.700 0.178 0.000 1.109 227 E HN 0.052 nan 8.360 nan 0.000 0.442 228 D N 0.378 120.850 120.400 0.121 0.000 2.158 228 D HA -0.141 4.500 4.640 0.001 0.000 0.197 228 D C 1.750 178.110 176.300 0.100 0.000 0.995 228 D CA 1.226 55.283 54.000 0.096 0.000 0.846 228 D CB 0.095 40.960 40.800 0.107 0.000 0.941 228 D HN 0.365 nan 8.370 nan 0.000 0.456 229 I N 0.587 121.247 120.570 0.150 0.000 2.193 229 I HA -0.057 4.113 4.170 0.001 0.000 0.240 229 I C 2.698 178.844 176.117 0.048 0.000 1.084 229 I CA 1.060 62.440 61.300 0.134 0.000 1.365 229 I CB -1.901 36.212 38.000 0.189 0.000 1.064 229 I HN -0.036 nan 8.210 nan 0.000 0.410 230 G N 1.723 110.558 108.800 0.059 0.000 2.556 230 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 230 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 230 G C 1.787 176.697 174.900 0.017 0.000 1.156 230 G CA 1.063 46.134 45.100 -0.048 0.000 0.766 230 G HN 0.391 nan 8.290 nan 0.000 0.583 231 K N 0.535 120.960 120.400 0.043 0.000 2.032 231 K HA -0.037 4.284 4.320 0.001 0.000 0.209 231 K C 2.961 179.558 176.600 -0.005 0.000 1.048 231 K CA 1.207 57.511 56.287 0.028 0.000 0.927 231 K CB -0.265 32.250 32.500 0.024 0.000 0.712 231 K HN 0.315 nan 8.250 nan 0.000 0.441 232 A N 1.175 123.981 122.820 -0.023 0.000 1.929 232 A HA -0.054 4.267 4.320 0.001 0.000 0.216 232 A C 2.124 179.646 177.584 -0.104 0.000 1.176 232 A CA 0.946 52.949 52.037 -0.056 0.000 0.628 232 A CB -0.454 18.519 19.000 -0.045 0.000 0.816 232 A HN 0.127 nan 8.150 nan 0.000 0.444 233 L N -0.771 120.369 121.223 -0.138 0.000 2.056 233 L HA -0.180 4.161 4.340 0.001 0.000 0.207 233 L C 2.637 179.266 176.870 -0.402 0.000 1.078 233 L CA 1.787 56.433 54.840 -0.324 0.000 0.749 233 L CB -0.419 41.425 42.059 -0.359 0.000 0.901 233 L HN 0.591 nan 8.230 nan 0.000 0.433 234 E N 0.670 120.835 120.200 -0.059 0.000 2.077 234 E HA -0.293 4.057 4.350 0.001 0.000 0.193 234 E C 2.219 178.844 176.600 0.041 0.000 0.989 234 E CA 1.354 57.853 56.400 0.164 0.000 0.800 234 E CB 0.091 29.915 29.700 0.207 0.000 0.746 234 E HN 0.279 nan 8.360 nan 0.000 0.452 235 K N -0.117 120.273 120.400 -0.018 0.000 2.097 235 K HA -0.122 4.199 4.320 0.001 0.000 0.206 235 K C 1.937 178.500 176.600 -0.063 0.000 1.049 235 K CA 1.173 57.442 56.287 -0.031 0.000 0.933 235 K CB -0.124 32.350 32.500 -0.043 0.000 0.717 235 K HN 0.171 nan 8.250 nan 0.000 0.442 236 A N 0.139 122.888 122.820 -0.118 0.000 1.929 236 A HA 0.022 4.343 4.320 0.001 0.000 0.216 236 A C 2.226 179.721 177.584 -0.148 0.000 1.176 236 A CA 1.547 53.503 52.037 -0.135 0.000 0.628 236 A CB -0.664 18.238 19.000 -0.163 0.000 0.816 236 A HN 0.504 nan 8.150 nan 0.000 0.444 237 G N -1.602 107.066 108.800 -0.221 0.000 2.603 237 G HA2 0.402 4.362 3.960 0.001 0.000 0.214 237 G HA3 0.402 4.362 3.960 0.001 0.000 0.214 237 G C 1.130 176.049 174.900 0.033 0.000 1.140 237 G CA 0.685 45.680 45.100 -0.175 0.000 0.800 237 G HN 1.527 nan 8.290 nan 0.000 0.533 238 G N 0.540 109.373 108.800 0.055 0.000 2.569 238 G HA2 -0.372 3.589 3.960 0.001 0.000 0.259 238 G HA3 -0.372 3.589 3.960 0.001 0.000 0.259 238 G C 1.015 175.988 174.900 0.122 0.000 1.263 238 G CA 0.641 45.785 45.100 0.073 0.000 0.928 238 G HN 0.488 nan 8.290 nan 0.000 0.572 239 K N 0.273 120.718 120.400 0.074 0.000 2.020 239 K HA -0.145 4.176 4.320 0.001 0.000 0.212 239 K C 2.384 179.025 176.600 0.069 0.000 1.050 239 K CA 2.277 58.599 56.287 0.059 0.000 0.929 239 K CB -0.404 32.116 32.500 0.033 0.000 0.714 239 K HN 0.644 nan 8.250 nan 0.000 0.443 240 E N -0.610 119.635 120.200 0.075 0.000 2.187 240 E HA -0.227 4.124 4.350 0.001 0.000 0.199 240 E C 1.836 178.507 176.600 0.119 0.000 1.004 240 E CA 1.556 58.002 56.400 0.078 0.000 0.813 240 E CB -0.183 29.558 29.700 0.069 0.000 0.736 240 E HN 0.355 nan 8.360 nan 0.000 0.468 241 F N 0.778 120.730 119.950 0.002 0.000 2.118 241 F HA -0.102 4.426 4.527 0.001 0.000 0.293 241 F C 2.075 177.887 175.800 0.020 0.000 1.102 241 F CA 0.732 58.740 58.000 0.013 0.000 1.247 241 F CB -0.356 38.646 39.000 0.003 0.000 1.017 241 F HN -0.025 nan 8.300 nan 0.000 0.475 242 L N 1.722 122.920 121.223 -0.042 0.000 2.042 242 L HA -0.107 4.233 4.340 0.001 0.000 0.210 242 L C 2.414 179.191 176.870 -0.155 0.000 1.076 242 L CA 2.788 57.541 54.840 -0.146 0.000 0.749 242 L CB -1.684 40.367 42.059 -0.014 0.000 0.893 242 L HN 0.352 nan 8.230 nan 0.000 0.432 243 E N -1.511 118.643 120.200 -0.076 0.000 2.058 243 E HA -0.284 4.067 4.350 0.001 0.000 0.194 243 E C 2.271 178.818 176.600 -0.089 0.000 0.997 243 E CA 1.900 58.264 56.400 -0.060 0.000 0.801 243 E CB -1.701 27.987 29.700 -0.019 0.000 0.746 243 E HN 0.602 nan 8.360 nan 0.000 0.450 244 T N -0.679 113.812 114.554 -0.104 0.000 2.833 244 T HA -0.113 4.238 4.350 0.001 0.000 0.269 244 T C 2.049 176.649 174.700 -0.165 0.000 1.054 244 T CA 1.582 63.626 62.100 -0.092 0.000 1.135 244 T CB -0.436 68.418 68.868 -0.023 0.000 0.869 244 T HN 0.253 nan 8.240 nan 0.000 0.466 245 V N 1.088 120.814 119.914 -0.313 0.000 2.283 245 V HA -0.078 4.043 4.120 0.001 0.000 0.243 245 V C 2.602 178.568 176.094 -0.213 0.000 1.039 245 V CA 1.712 63.808 62.300 -0.340 0.000 1.016 245 V CB -0.525 31.026 31.823 -0.454 0.000 0.650 245 V HN 0.445 nan 8.190 nan 0.000 0.449 246 K N 0.365 120.666 120.400 -0.164 0.000 2.052 246 K HA -0.300 4.021 4.320 0.001 0.000 0.215 246 K C 2.425 178.973 176.600 -0.086 0.000 1.053 246 K CA 2.491 58.716 56.287 -0.104 0.000 0.934 246 K CB -0.522 31.933 32.500 -0.075 0.000 0.717 246 K HN 0.648 nan 8.250 nan 0.000 0.450 247 E N 1.231 121.385 120.200 -0.077 0.000 2.118 247 E HA -0.192 4.159 4.350 0.001 0.000 0.195 247 E C 1.823 178.391 176.600 -0.055 0.000 0.992 247 E CA 1.582 57.950 56.400 -0.053 0.000 0.804 247 E CB -0.712 28.966 29.700 -0.037 0.000 0.741 247 E HN 0.225 nan 8.360 nan 0.000 0.458 248 L N 0.165 121.339 121.223 -0.081 0.000 2.109 248 L HA 0.030 4.370 4.340 0.001 0.000 0.207 248 L C 2.493 179.315 176.870 -0.080 0.000 1.086 248 L CA 1.824 56.617 54.840 -0.078 0.000 0.760 248 L CB -0.212 41.776 42.059 -0.118 0.000 0.910 248 L HN 0.245 nan 8.230 nan 0.000 0.437 249 R N -0.176 120.266 120.500 -0.096 0.000 2.081 249 R HA -0.164 4.177 4.340 0.001 0.000 0.235 249 R C 2.442 178.713 176.300 -0.048 0.000 1.131 249 R CA 1.997 58.051 56.100 -0.077 0.000 0.960 249 R CB -0.614 29.639 30.300 -0.079 0.000 0.856 249 R HN 0.408 nan 8.270 nan 0.000 0.436 250 K N 0.503 120.877 120.400 -0.042 0.000 2.044 250 K HA 0.055 4.376 4.320 0.001 0.000 0.204 250 K C 2.337 178.925 176.600 -0.021 0.000 1.049 250 K CA 1.536 57.806 56.287 -0.028 0.000 0.945 250 K CB -1.404 31.081 32.500 -0.025 0.000 0.724 250 K HN 0.400 nan 8.250 nan 0.000 0.440 251 S N 1.184 116.870 115.700 -0.022 0.000 2.368 251 S HA -0.310 4.160 4.470 0.001 0.000 0.226 251 S C 2.285 176.879 174.600 -0.010 0.000 1.044 251 S CA 2.147 60.339 58.200 -0.014 0.000 1.062 251 S CB -0.204 62.988 63.200 -0.012 0.000 0.931 251 S HN 0.722 nan 8.310 nan 0.000 0.440 252 Q N -0.799 118.992 119.800 -0.014 0.000 2.618 252 Q HA 0.272 4.612 4.340 0.001 0.000 0.209 252 Q C 1.474 177.470 176.000 -0.007 0.000 0.797 252 Q CA 0.041 55.840 55.803 -0.007 0.000 0.888 252 Q CB -0.350 28.386 28.738 -0.003 0.000 1.244 252 Q HN 0.502 nan 8.270 nan 0.000 0.626 253 G N 3.286 112.076 108.800 -0.017 0.000 2.771 253 G HA2 0.110 4.070 3.960 0.001 0.000 0.242 253 G HA3 0.110 4.070 3.960 0.001 0.000 0.242 253 G C -2.228 172.667 174.900 -0.009 0.000 1.233 253 G CA -0.577 44.514 45.100 -0.015 0.000 0.858 253 G HN 0.047 nan 8.290 nan 0.000 0.591 254 P HA 0.116 nan 4.420 nan 0.000 0.268 254 P C 0.040 177.359 177.300 0.031 0.000 1.204 254 P CA -0.035 63.065 63.100 0.000 0.000 0.768 254 P CB 0.631 32.336 31.700 0.009 0.000 0.842 255 L N 1.145 122.390 121.223 0.037 0.000 2.410 255 L HA 0.216 4.556 4.340 0.001 0.000 0.273 255 L C 1.535 178.553 176.870 0.247 0.000 1.152 255 L CA -0.130 54.774 54.840 0.107 0.000 0.855 255 L CB -0.351 41.771 42.059 0.105 0.000 1.129 255 L HN 0.473 nan 8.230 nan 0.000 0.463 256 E N 3.267 123.564 120.200 0.161 0.000 2.409 256 E HA 0.307 4.658 4.350 0.001 0.000 0.257 256 E C -0.057 176.565 176.600 0.037 0.000 1.150 256 E CA -0.610 55.860 56.400 0.117 0.000 0.942 256 E CB 0.522 30.244 29.700 0.038 0.000 0.979 256 E HN 0.408 nan 8.360 nan 0.000 0.447 257 V N 1.041 120.796 119.914 -0.265 0.000 2.673 257 V HA 0.370 4.491 4.120 0.001 0.000 0.303 257 V C 1.726 177.699 176.094 -0.202 0.000 1.046 257 V CA 1.480 63.436 62.300 -0.573 0.000 1.126 257 V CB 0.008 31.561 31.823 -0.449 0.000 0.934 257 V HN 1.956 nan 8.190 nan 0.000 0.487 258 A N 2.899 125.637 122.820 -0.138 0.000 3.601 258 A HA -0.229 4.092 4.320 0.001 0.000 0.266 258 A C 0.753 178.346 177.584 0.015 0.000 1.077 258 A CA 1.279 53.297 52.037 -0.032 0.000 1.228 258 A CB -1.778 17.203 19.000 -0.032 0.000 1.099 258 A HN 0.892 nan 8.150 nan 0.000 0.916 259 E N 0.031 120.253 120.200 0.037 0.000 2.331 259 E HA 0.577 4.928 4.350 0.001 0.000 0.272 259 E C 0.071 176.721 176.600 0.083 0.000 1.036 259 E CA 0.233 56.668 56.400 0.058 0.000 0.864 259 E CB 0.821 30.561 29.700 0.067 0.000 1.035 259 E HN 1.139 nan 8.360 nan 0.000 0.408 260 A N 2.456 125.314 122.820 0.064 0.000 2.374 260 A HA 0.812 5.133 4.320 0.001 0.000 0.317 260 A C -1.276 176.348 177.584 0.065 0.000 1.094 260 A CA -0.175 51.905 52.037 0.071 0.000 0.765 260 A CB 1.788 20.814 19.000 0.043 0.000 1.268 260 A HN 0.634 nan 8.150 nan 0.000 0.438 261 A N 0.555 123.437 122.820 0.104 0.000 2.549 261 A HA 0.719 5.040 4.320 0.001 0.000 0.297 261 A C -0.591 177.105 177.584 0.187 0.000 1.061 261 A CA -0.026 52.073 52.037 0.103 0.000 0.690 261 A CB 1.285 20.336 19.000 0.085 0.000 1.287 261 A HN 2.251 nan 8.150 nan 0.000 0.402 262 V N -0.031 119.958 119.914 0.126 0.000 2.435 262 V HA 0.837 4.958 4.120 0.001 0.000 0.290 262 V C -0.091 176.154 176.094 0.252 0.000 1.030 262 V CA -0.304 62.080 62.300 0.141 0.000 0.881 262 V CB 1.274 33.050 31.823 -0.077 0.000 0.983 262 V HN 0.767 nan 8.190 nan 0.000 0.445 263 S N 3.659 119.578 115.700 0.366 0.000 2.489 263 S HA 0.435 4.905 4.470 0.001 0.000 0.291 263 S C -0.277 174.588 174.600 0.441 0.000 1.151 263 S CA -0.399 58.028 58.200 0.378 0.000 1.082 263 S CB 1.393 64.884 63.200 0.485 0.000 1.019 263 S HN 0.986 nan 8.310 nan 0.000 0.492 264 Q N 1.769 121.778 119.800 0.349 0.000 2.337 264 Q HA 0.207 4.548 4.340 0.001 0.000 0.270 264 Q C -0.307 175.749 176.000 0.093 0.000 1.002 264 Q CA -0.062 55.809 55.803 0.113 0.000 0.888 264 Q CB 0.455 29.218 28.738 0.041 0.000 1.222 264 Q HN 0.688 nan 8.270 nan 0.000 0.400 265 S N 1.373 117.045 115.700 -0.046 0.000 2.139 265 S HA 0.433 4.903 4.470 0.001 0.000 0.183 265 S C 0.077 174.628 174.600 -0.081 0.000 1.473 265 S CA -0.361 57.849 58.200 0.016 0.000 1.263 265 S CB 0.522 63.705 63.200 -0.029 0.000 1.170 265 S HN 0.773 nan 8.310 nan 0.000 0.430 266 S N 0.648 116.310 115.700 -0.063 0.000 2.558 266 S HA 0.496 4.966 4.470 0.001 0.000 0.291 266 S C 1.464 176.034 174.600 -0.050 0.000 1.306 266 S CA 0.279 58.440 58.200 -0.065 0.000 1.056 266 S CB -0.452 62.724 63.200 -0.039 0.000 0.836 266 S HN 2.045 nan 8.310 nan 0.000 0.504 267 G N 0.699 109.461 108.800 -0.062 0.000 2.234 267 G HA2 -0.156 3.804 3.960 0.001 0.000 0.235 267 G HA3 -0.156 3.804 3.960 0.001 0.000 0.235 267 G C 0.110 174.953 174.900 -0.095 0.000 0.997 267 G CA 0.297 45.358 45.100 -0.065 0.000 0.623 267 G HN 0.882 nan 8.290 nan 0.000 0.514 268 L N -0.122 121.030 121.223 -0.119 0.000 2.334 268 L HA 0.770 5.110 4.340 0.001 0.000 0.270 268 L C 1.926 178.730 176.870 -0.109 0.000 1.018 268 L CA -0.554 54.209 54.840 -0.128 0.000 0.811 268 L CB 1.439 43.394 42.059 -0.172 0.000 1.271 268 L HN 0.115 nan 8.230 nan 0.000 0.443 269 A N 1.426 124.187 122.820 -0.098 0.000 1.902 269 A HA 0.040 4.361 4.320 0.001 0.000 0.217 269 A C 1.310 178.826 177.584 -0.112 0.000 1.181 269 A CA 1.153 53.132 52.037 -0.096 0.000 0.623 269 A CB -0.551 18.393 19.000 -0.092 0.000 0.818 269 A HN 0.787 nan 8.150 nan 0.000 0.443 270 A N -0.266 122.480 122.820 -0.124 0.000 2.565 270 A HA 0.197 4.517 4.320 0.001 0.000 0.237 270 A C 1.126 178.621 177.584 -0.149 0.000 1.053 270 A CA 0.470 52.436 52.037 -0.118 0.000 0.755 270 A CB 0.130 19.061 19.000 -0.114 0.000 0.980 270 A HN 0.503 nan 8.150 nan 0.000 0.506 271 K N 0.510 120.817 120.400 -0.156 0.000 2.116 271 K HA 0.071 4.392 4.320 0.001 0.000 0.203 271 K C -0.728 175.484 176.600 -0.645 0.000 1.052 271 K CA 1.082 57.140 56.287 -0.382 0.000 0.952 271 K CB 0.013 32.341 32.500 -0.287 0.000 0.729 271 K HN 0.665 nan 8.250 nan 0.000 0.446 272 F N -0.671 119.259 119.950 -0.033 0.000 2.601 272 F HA 0.283 4.810 4.527 0.001 0.000 0.309 272 F C -0.496 175.272 175.800 -0.053 0.000 1.089 272 F CA -1.185 56.805 58.000 -0.017 0.000 0.940 272 F CB 1.515 40.507 39.000 -0.014 0.000 1.273 272 F HN -0.443 nan 8.300 nan 0.000 0.450 273 V N 3.530 123.545 119.914 0.169 0.000 2.483 273 V HA 0.449 4.570 4.120 0.001 0.000 0.295 273 V C -0.191 175.831 176.094 -0.120 0.000 1.035 273 V CA -0.648 61.639 62.300 -0.021 0.000 0.896 273 V CB 1.812 33.610 31.823 -0.042 0.000 0.986 273 V HN 0.520 nan 8.190 nan 0.000 0.447 274 I N 4.950 125.419 120.570 -0.168 0.000 2.388 274 I HA 0.344 4.514 4.170 0.001 0.000 0.281 274 I C 0.120 176.175 176.117 -0.104 0.000 1.046 274 I CA -0.437 60.795 61.300 -0.112 0.000 1.187 274 I CB 0.227 38.163 38.000 -0.106 0.000 1.351 274 I HN 0.614 nan 8.210 nan 0.000 0.472 275 H N 4.612 123.746 119.070 0.106 0.000 2.707 275 H HA 0.373 4.929 4.556 0.001 0.000 0.359 275 H C -0.074 175.272 175.328 0.029 0.000 1.113 275 H CA -0.342 55.755 56.048 0.082 0.000 1.422 275 H CB 1.633 31.459 29.762 0.106 0.000 1.443 275 H HN 0.675 nan 8.280 nan 0.000 0.591 276 C N 1.147 120.513 119.300 0.109 0.000 2.880 276 C HA 0.323 4.783 4.460 0.001 0.000 0.320 276 C C -0.239 174.834 174.990 0.138 0.000 1.176 276 C CA -1.093 57.996 59.018 0.118 0.000 1.390 276 C CB 0.617 28.430 27.740 0.120 0.000 1.846 276 C HN 1.035 nan 8.230 nan 0.000 0.478 277 H N 2.512 121.605 119.070 0.039 0.000 2.705 277 H HA 0.618 5.175 4.556 0.001 0.000 0.291 277 H C -0.085 175.272 175.328 0.049 0.000 1.085 277 H CA -0.720 55.349 56.048 0.035 0.000 1.357 277 H CB 0.576 30.356 29.762 0.030 0.000 1.419 277 H HN 0.778 nan 8.280 nan 0.000 0.462 278 I N 4.328 125.089 120.570 0.319 0.000 2.396 278 I HA 0.456 4.626 4.170 0.001 0.000 0.292 278 I C -2.571 173.656 176.117 0.184 0.000 0.999 278 I CA -2.502 58.897 61.300 0.165 0.000 1.310 278 I CB 1.042 39.122 38.000 0.133 0.000 1.404 278 I HN 0.410 nan 8.210 nan 0.000 0.496 279 P HA 0.137 nan 4.420 nan 0.000 0.274 279 P C -1.294 176.191 177.300 0.309 0.000 1.256 279 P CA -0.533 62.656 63.100 0.148 0.000 0.795 279 P CB 0.391 32.177 31.700 0.143 0.000 1.038 280 Q N 1.090 121.024 119.800 0.223 0.000 2.293 280 Q HA 0.103 4.444 4.340 0.001 0.000 0.251 280 Q C -0.346 175.733 176.000 0.130 0.000 0.930 280 Q CA -0.615 55.313 55.803 0.208 0.000 0.893 280 Q CB 0.926 29.736 28.738 0.120 0.000 1.215 280 Q HN 0.566 nan 8.270 nan 0.000 0.425 281 W N 3.472 124.659 121.300 -0.190 0.000 2.257 281 W HA 0.158 4.818 4.660 0.001 0.000 0.337 281 W C 0.628 176.978 176.519 -0.282 0.000 1.321 281 W CA 1.456 58.475 57.345 -0.543 0.000 1.267 281 W CB 0.380 29.535 29.460 -0.508 0.000 1.187 281 W HN 1.081 nan 8.180 nan 0.000 0.565 282 G N 2.888 111.037 108.800 -1.086 0.000 2.176 282 G HA2 -0.313 3.648 3.960 0.001 0.000 0.253 282 G HA3 -0.313 3.648 3.960 0.001 0.000 0.253 282 G C 0.184 174.822 174.900 -0.435 0.000 0.979 282 G CA 0.289 44.872 45.100 -0.862 0.000 0.641 282 G HN 0.920 nan 8.290 nan 0.000 0.530 283 S N -0.563 114.959 115.700 -0.296 0.000 2.661 283 S HA 0.527 4.997 4.470 0.001 0.000 0.265 283 S C -0.009 174.498 174.600 -0.155 0.000 1.225 283 S CA 0.173 58.275 58.200 -0.163 0.000 0.986 283 S CB 1.520 64.674 63.200 -0.076 0.000 1.008 283 S HN 0.548 nan 8.310 nan 0.000 0.565 284 D N 0.106 120.446 120.400 -0.099 0.000 2.371 284 D HA 0.159 4.800 4.640 0.001 0.000 0.256 284 D C -0.366 175.900 176.300 -0.057 0.000 1.193 284 D CA 0.097 54.047 54.000 -0.082 0.000 0.881 284 D CB -0.091 40.673 40.800 -0.059 0.000 1.143 284 D HN 0.583 nan 8.370 nan 0.000 0.473 285 K N 2.498 122.864 120.400 -0.057 0.000 3.077 285 K HA -0.254 4.066 4.320 0.001 0.000 0.264 285 K C 1.183 177.794 176.600 0.018 0.000 1.008 285 K CA 0.578 56.853 56.287 -0.019 0.000 0.740 285 K CB -2.036 30.457 32.500 -0.012 0.000 1.273 285 K HN 0.706 nan 8.250 nan 0.000 0.477 286 C N -2.400 116.909 119.300 0.015 0.000 2.450 286 C HA -0.026 4.435 4.460 0.001 0.000 0.279 286 C C 2.021 177.201 174.990 0.317 0.000 1.335 286 C CA 0.617 59.712 59.018 0.129 0.000 1.749 286 C CB -0.234 27.523 27.740 0.028 0.000 1.963 286 C HN 0.545 nan 8.230 nan 0.000 0.501 287 E N 1.464 121.823 120.200 0.264 0.000 2.072 287 E HA -0.096 4.255 4.350 0.001 0.000 0.191 287 E C 2.636 179.317 176.600 0.136 0.000 0.985 287 E CA 1.824 58.398 56.400 0.290 0.000 0.801 287 E CB -0.216 29.622 29.700 0.231 0.000 0.750 287 E HN 0.886 nan 8.360 nan 0.000 0.452 288 E N 1.248 121.499 120.200 0.085 0.000 2.150 288 E HA -0.187 4.164 4.350 0.001 0.000 0.193 288 E C 1.859 178.477 176.600 0.030 0.000 0.985 288 E CA 0.967 57.392 56.400 0.043 0.000 0.814 288 E CB -0.481 29.235 29.700 0.027 0.000 0.752 288 E HN 0.080 nan 8.360 nan 0.000 0.466 289 Q N -0.816 119.010 119.800 0.043 0.000 2.172 289 Q HA 0.015 4.356 4.340 0.001 0.000 0.200 289 Q C 2.330 178.329 176.000 -0.001 0.000 0.964 289 Q CA 1.117 56.932 55.803 0.021 0.000 0.855 289 Q CB -0.349 28.402 28.738 0.022 0.000 0.918 289 Q HN 0.525 nan 8.270 nan 0.000 0.444 290 L N 1.436 122.656 121.223 -0.005 0.000 2.046 290 L HA -0.144 4.197 4.340 0.001 0.000 0.208 290 L C 2.166 178.975 176.870 -0.102 0.000 1.077 290 L CA 1.894 56.644 54.840 -0.150 0.000 0.747 290 L CB -0.496 41.314 42.059 -0.415 0.000 0.896 290 L HN 0.219 nan 8.230 nan 0.000 0.432 291 E N -0.817 119.353 120.200 -0.051 0.000 2.077 291 E HA -0.222 4.129 4.350 0.001 0.000 0.193 291 E C 1.884 178.477 176.600 -0.013 0.000 0.989 291 E CA 1.168 57.550 56.400 -0.030 0.000 0.800 291 E CB 0.068 29.763 29.700 -0.008 0.000 0.746 291 E HN 0.528 nan 8.360 nan 0.000 0.452 292 E N 0.056 120.253 120.200 -0.005 0.000 2.110 292 E HA -0.141 4.210 4.350 0.001 0.000 0.193 292 E C 2.153 178.756 176.600 0.005 0.000 0.988 292 E CA 1.330 57.731 56.400 0.002 0.000 0.804 292 E CB -0.544 29.157 29.700 0.001 0.000 0.745 292 E HN 0.292 nan 8.360 nan 0.000 0.458 293 T N 2.366 116.920 114.554 0.000 0.000 2.622 293 T HA -0.148 4.202 4.350 0.001 0.000 0.266 293 T C 1.966 176.703 174.700 0.062 0.000 1.047 293 T CA 1.218 63.334 62.100 0.028 0.000 1.159 293 T CB -0.164 68.718 68.868 0.022 0.000 0.863 293 T HN 0.042 nan 8.240 nan 0.000 0.422 294 I N 1.599 122.204 120.570 0.058 0.000 2.163 294 I HA -0.148 4.022 4.170 0.001 0.000 0.243 294 I C 2.291 178.416 176.117 0.013 0.000 1.085 294 I CA 1.480 62.834 61.300 0.089 0.000 1.347 294 I CB -1.124 36.868 38.000 -0.013 0.000 1.044 294 I HN 0.320 nan 8.210 nan 0.000 0.408 295 K N 0.590 120.968 120.400 -0.035 0.000 2.063 295 K HA -0.173 4.147 4.320 0.001 0.000 0.208 295 K C 1.829 178.377 176.600 -0.086 0.000 1.048 295 K CA 1.376 57.611 56.287 -0.087 0.000 0.928 295 K CB -0.219 32.297 32.500 0.028 0.000 0.713 295 K HN 0.324 nan 8.250 nan 0.000 0.442 296 N N 0.766 119.455 118.700 -0.019 0.000 2.223 296 N HA -0.124 4.617 4.740 0.001 0.000 0.185 296 N C 1.783 177.277 175.510 -0.025 0.000 1.016 296 N CA 0.896 53.941 53.050 -0.009 0.000 0.863 296 N CB -0.544 37.951 38.487 0.014 0.000 0.983 296 N HN 0.210 nan 8.380 nan 0.000 0.429 297 C N 0.731 120.027 119.300 -0.007 0.000 2.432 297 C HA 0.006 4.467 4.460 0.001 0.000 0.277 297 C C 2.760 177.692 174.990 -0.098 0.000 1.249 297 C CA 0.248 59.253 59.018 -0.022 0.000 1.725 297 C CB -1.160 26.626 27.740 0.077 0.000 2.028 297 C HN 0.405 nan 8.230 nan 0.000 0.477 298 L N 0.363 121.478 121.223 -0.180 0.000 2.027 298 L HA -0.133 4.207 4.340 0.001 0.000 0.206 298 L C 2.682 179.417 176.870 -0.224 0.000 1.074 298 L CA 1.429 56.062 54.840 -0.345 0.000 0.745 298 L CB -0.927 40.571 42.059 -0.936 0.000 0.898 298 L HN 0.256 nan 8.230 nan 0.000 0.433 299 S N 0.091 115.694 115.700 -0.163 0.000 2.365 299 S HA -0.251 4.220 4.470 0.001 0.000 0.225 299 S C 2.191 176.775 174.600 -0.028 0.000 1.039 299 S CA 1.512 59.713 58.200 0.001 0.000 1.033 299 S CB -0.365 62.852 63.200 0.029 0.000 0.887 299 S HN 0.516 nan 8.310 nan 0.000 0.447 300 A N 1.148 123.933 122.820 -0.058 0.000 1.930 300 A HA 0.175 4.496 4.320 0.001 0.000 0.217 300 A C 2.316 179.834 177.584 -0.110 0.000 1.175 300 A CA 1.626 53.616 52.037 -0.079 0.000 0.627 300 A CB -0.943 18.013 19.000 -0.073 0.000 0.815 300 A HN 0.519 nan 8.150 nan 0.000 0.443 301 A N -0.029 122.733 122.820 -0.097 0.000 1.873 301 A HA -0.157 4.164 4.320 0.001 0.000 0.215 301 A C 1.905 179.463 177.584 -0.043 0.000 1.186 301 A CA 1.697 53.684 52.037 -0.082 0.000 0.616 301 A CB -0.507 18.453 19.000 -0.067 0.000 0.823 301 A HN 0.602 nan 8.150 nan 0.000 0.442 302 E N -0.050 120.148 120.200 -0.004 0.000 2.106 302 E HA -0.165 4.186 4.350 0.001 0.000 0.192 302 E C 1.466 178.067 176.600 0.001 0.000 0.984 302 E CA 1.067 57.487 56.400 0.034 0.000 0.806 302 E CB -0.163 29.593 29.700 0.094 0.000 0.750 302 E HN 0.497 nan 8.360 nan 0.000 0.458 303 D N 0.681 121.066 120.400 -0.026 0.000 2.158 303 D HA -0.141 4.500 4.640 0.001 0.000 0.197 303 D C 1.327 177.584 176.300 -0.071 0.000 0.995 303 D CA 1.019 54.993 54.000 -0.043 0.000 0.846 303 D CB 0.017 40.784 40.800 -0.055 0.000 0.941 303 D HN -0.015 nan 8.370 nan 0.000 0.456 304 K N 0.691 121.016 120.400 -0.126 0.000 2.476 304 K HA 0.067 4.388 4.320 0.001 0.000 0.196 304 K C 0.206 176.790 176.600 -0.026 0.000 1.025 304 K CA -0.126 56.071 56.287 -0.150 0.000 1.138 304 K CB 0.152 32.397 32.500 -0.426 0.000 0.860 304 K HN 0.188 nan 8.250 nan 0.000 0.515 305 K N 1.026 121.424 120.400 -0.003 0.000 3.077 305 K HA -0.178 4.143 4.320 0.001 0.000 0.264 305 K C -0.381 176.248 176.600 0.048 0.000 1.008 305 K CA 0.304 56.609 56.287 0.030 0.000 0.740 305 K CB -1.768 30.753 32.500 0.034 0.000 1.273 305 K HN 0.201 nan 8.250 nan 0.000 0.477 306 L N 0.558 121.809 121.223 0.046 0.000 2.397 306 L HA 0.110 4.451 4.340 0.001 0.000 0.271 306 L C 1.593 178.496 176.870 0.055 0.000 1.148 306 L CA -0.095 54.782 54.840 0.062 0.000 0.825 306 L CB 0.622 42.717 42.059 0.059 0.000 1.117 306 L HN 0.132 nan 8.230 nan 0.000 0.456 307 K N 0.773 121.203 120.400 0.049 0.000 2.379 307 K HA 0.076 4.397 4.320 0.001 0.000 0.194 307 K C 0.107 176.731 176.600 0.041 0.000 1.031 307 K CA 0.219 56.530 56.287 0.041 0.000 1.037 307 K CB 0.439 32.957 32.500 0.030 0.000 0.824 307 K HN 0.745 nan 8.250 nan 0.000 0.516 308 S N -0.795 114.934 115.700 0.047 0.000 2.537 308 S HA 0.498 4.968 4.470 0.001 0.000 0.271 308 S C -1.239 173.382 174.600 0.035 0.000 1.148 308 S CA -0.933 57.303 58.200 0.059 0.000 0.868 308 S CB 2.222 65.497 63.200 0.125 0.000 1.115 308 S HN -0.120 nan 8.310 nan 0.000 0.461 309 V N 0.814 120.739 119.914 0.018 0.000 2.888 309 V HA 0.898 5.018 4.120 0.001 0.000 0.309 309 V C -0.795 175.239 176.094 -0.100 0.000 1.114 309 V CA -0.157 62.090 62.300 -0.089 0.000 0.940 309 V CB 1.897 33.622 31.823 -0.164 0.000 1.021 309 V HN 1.690 nan 8.190 nan 0.000 0.426 310 A N 5.452 128.149 122.820 -0.205 0.000 2.342 310 A HA 0.889 5.209 4.320 0.001 0.000 0.323 310 A C -1.297 176.039 177.584 -0.414 0.000 1.125 310 A CA -0.393 51.524 52.037 -0.199 0.000 0.785 310 A CB 0.937 19.847 19.000 -0.150 0.000 1.221 310 A HN 0.719 nan 8.150 nan 0.000 0.463 311 F N 3.912 123.703 119.950 -0.265 0.000 2.388 311 F HA 0.456 4.983 4.527 0.001 0.000 0.358 311 F C -1.798 173.854 175.800 -0.247 0.000 1.122 311 F CA -1.798 56.044 58.000 -0.262 0.000 1.056 311 F CB 1.896 40.717 39.000 -0.298 0.000 1.155 311 F HN 0.392 nan 8.300 nan 0.000 0.461 312 P HA 0.298 nan 4.420 nan 0.000 0.282 312 P C -2.749 174.407 177.300 -0.240 0.000 1.287 312 P CA -2.079 60.933 63.100 -0.145 0.000 0.792 312 P CB 0.115 31.786 31.700 -0.047 0.000 1.163 313 P HA 0.144 nan 4.420 nan 0.000 0.267 313 P C -0.276 176.960 177.300 -0.106 0.000 1.205 313 P CA 0.364 63.361 63.100 -0.172 0.000 0.765 313 P CB -0.143 31.490 31.700 -0.112 0.000 0.828 314 F N 3.669 123.685 119.950 0.111 0.000 2.539 314 F HA 0.121 4.648 4.527 0.001 0.000 0.340 314 F C -0.976 174.888 175.800 0.106 0.000 1.185 314 F CA -1.128 56.930 58.000 0.098 0.000 1.333 314 F CB -0.850 38.181 39.000 0.052 0.000 1.152 314 F HN 0.290 nan 8.300 nan 0.000 0.602 315 P HA 0.192 nan 4.420 nan 0.000 0.271 315 P C -1.272 176.152 177.300 0.207 0.000 1.233 315 P CA -0.304 62.940 63.100 0.239 0.000 0.789 315 P CB 0.734 32.566 31.700 0.219 0.000 0.951 316 S N -0.853 114.942 115.700 0.159 0.000 2.569 316 S HA 0.835 5.305 4.470 0.001 0.000 0.280 316 S C -0.087 174.576 174.600 0.105 0.000 1.111 316 S CA 0.109 58.381 58.200 0.120 0.000 0.887 316 S CB 2.011 65.272 63.200 0.101 0.000 1.095 316 S HN 0.957 nan 8.310 nan 0.000 0.476 317 G N 0.754 109.606 108.800 0.087 0.000 2.250 317 G HA2 0.350 4.311 3.960 0.001 0.000 0.252 317 G HA3 0.350 4.311 3.960 0.001 0.000 0.252 317 G C 0.514 175.467 174.900 0.088 0.000 1.325 317 G CA 0.594 45.743 45.100 0.081 0.000 1.091 317 G HN 0.963 nan 8.290 nan 0.000 0.476 318 R N -0.207 120.344 120.500 0.085 0.000 2.206 318 R HA -0.188 4.152 4.340 0.001 0.000 0.240 318 R C 1.548 177.916 176.300 0.113 0.000 1.117 318 R CA 2.729 58.881 56.100 0.086 0.000 0.915 318 R CB -1.514 28.830 30.300 0.074 0.000 0.888 318 R HN 0.887 nan 8.270 nan 0.000 0.432 319 N N -0.753 118.025 118.700 0.129 0.000 2.467 319 N HA 0.220 4.960 4.740 0.001 0.000 0.278 319 N C -1.248 174.396 175.510 0.223 0.000 1.306 319 N CA -0.115 53.031 53.050 0.160 0.000 0.905 319 N CB 0.247 38.804 38.487 0.117 0.000 1.236 319 N HN 0.511 nan 8.380 nan 0.000 0.509 320 C N 0.202 119.624 119.300 0.204 0.000 2.397 320 C HA 0.494 4.955 4.460 0.001 0.000 0.343 320 C C 0.702 175.716 174.990 0.040 0.000 1.188 320 C CA -0.901 58.239 59.018 0.204 0.000 1.992 320 C CB 0.192 28.028 27.740 0.160 0.000 2.358 320 C HN 0.293 nan 8.230 nan 0.000 0.518 321 F N 2.773 122.637 119.950 -0.144 0.000 2.578 321 F HA 0.222 4.749 4.527 0.001 0.000 0.376 321 F C -1.457 174.019 175.800 -0.541 0.000 1.085 321 F CA -0.939 56.760 58.000 -0.501 0.000 1.260 321 F CB 0.175 38.958 39.000 -0.363 0.000 1.095 321 F HN 0.377 nan 8.300 nan 0.000 0.573 322 P HA -0.018 nan 4.420 nan 0.000 0.264 322 P C 0.178 177.345 177.300 -0.222 0.000 1.183 322 P CA 0.054 62.912 63.100 -0.404 0.000 0.763 322 P CB 0.619 32.026 31.700 -0.487 0.000 0.807 323 K N 1.862 122.191 120.400 -0.117 0.000 2.074 323 K HA -0.300 4.021 4.320 0.001 0.000 0.209 323 K C 1.958 178.474 176.600 -0.141 0.000 1.048 323 K CA 1.783 58.027 56.287 -0.070 0.000 0.926 323 K CB -0.187 32.293 32.500 -0.035 0.000 0.713 323 K HN 0.451 nan 8.250 nan 0.000 0.444 324 Q N 1.008 120.718 119.800 -0.150 0.000 2.014 324 Q HA -0.175 4.165 4.340 0.001 0.000 0.207 324 Q C 1.807 177.704 176.000 -0.170 0.000 0.993 324 Q CA 2.762 58.468 55.803 -0.161 0.000 0.850 324 Q CB -0.830 27.833 28.738 -0.125 0.000 0.916 324 Q HN 0.252 nan 8.270 nan 0.000 0.417 325 T N 0.547 115.003 114.554 -0.163 0.000 2.821 325 T HA -0.020 4.330 4.350 0.001 0.000 0.267 325 T C 1.768 176.415 174.700 -0.088 0.000 1.046 325 T CA 1.321 63.356 62.100 -0.108 0.000 1.139 325 T CB -0.639 68.140 68.868 -0.149 0.000 0.871 325 T HN 0.492 nan 8.240 nan 0.000 0.454 326 A N 1.584 124.328 122.820 -0.127 0.000 1.873 326 A HA 0.222 4.542 4.320 0.001 0.000 0.215 326 A C 2.677 180.168 177.584 -0.154 0.000 1.186 326 A CA 1.703 53.608 52.037 -0.220 0.000 0.616 326 A CB -1.173 17.721 19.000 -0.177 0.000 0.823 326 A HN 0.493 nan 8.150 nan 0.000 0.442 327 A N -0.913 121.740 122.820 -0.277 0.000 1.877 327 A HA -0.236 4.084 4.320 0.001 0.000 0.216 327 A C 2.199 179.585 177.584 -0.331 0.000 1.186 327 A CA 1.907 53.579 52.037 -0.608 0.000 0.620 327 A CB -0.652 17.663 19.000 -1.141 0.000 0.822 327 A HN 0.644 nan 8.150 nan 0.000 0.443 328 Q N -0.557 119.104 119.800 -0.231 0.000 2.030 328 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 328 Q C 2.066 178.016 176.000 -0.083 0.000 0.986 328 Q CA 2.146 57.868 55.803 -0.134 0.000 0.843 328 Q CB -0.229 28.453 28.738 -0.094 0.000 0.904 328 Q HN 0.425 nan 8.270 nan 0.000 0.420 329 V N -0.014 119.854 119.914 -0.077 0.000 2.358 329 V HA -0.241 3.879 4.120 0.001 0.000 0.246 329 V C 2.199 178.260 176.094 -0.055 0.000 1.047 329 V CA 2.134 64.401 62.300 -0.055 0.000 1.035 329 V CB -0.684 31.101 31.823 -0.063 0.000 0.658 329 V HN 0.471 nan 8.190 nan 0.000 0.452 330 T N 0.243 114.766 114.554 -0.052 0.000 2.821 330 T HA -0.073 4.278 4.350 0.001 0.000 0.267 330 T C 1.895 176.606 174.700 0.020 0.000 1.046 330 T CA 1.291 63.389 62.100 -0.004 0.000 1.139 330 T CB -0.227 68.729 68.868 0.146 0.000 0.871 330 T HN 0.268 nan 8.240 nan 0.000 0.454 331 L N 0.785 122.019 121.223 0.018 0.000 2.017 331 L HA -0.085 4.256 4.340 0.001 0.000 0.208 331 L C 2.846 179.742 176.870 0.044 0.000 1.073 331 L CA 1.280 56.144 54.840 0.041 0.000 0.745 331 L CB -0.460 41.587 42.059 -0.020 0.000 0.894 331 L HN 0.153 nan 8.230 nan 0.000 0.432 332 K N 0.500 120.908 120.400 0.013 0.000 2.097 332 K HA -0.188 4.133 4.320 0.001 0.000 0.206 332 K C 2.035 178.650 176.600 0.026 0.000 1.049 332 K CA 1.462 57.761 56.287 0.019 0.000 0.933 332 K CB -0.010 32.492 32.500 0.004 0.000 0.717 332 K HN 0.281 nan 8.250 nan 0.000 0.442 333 A N 1.274 124.100 122.820 0.010 0.000 1.902 333 A HA -0.121 4.200 4.320 0.001 0.000 0.217 333 A C 2.172 179.761 177.584 0.008 0.000 1.181 333 A CA 1.283 53.322 52.037 0.003 0.000 0.623 333 A CB -0.446 18.538 19.000 -0.027 0.000 0.818 333 A HN 0.296 nan 8.150 nan 0.000 0.443 334 I N 0.733 121.310 120.570 0.012 0.000 2.142 334 I HA -0.276 3.894 4.170 0.001 0.000 0.240 334 I C 2.969 179.146 176.117 0.100 0.000 1.078 334 I CA 1.709 63.013 61.300 0.008 0.000 1.343 334 I CB -0.271 37.807 38.000 0.131 0.000 1.046 334 I HN 0.491 nan 8.210 nan 0.000 0.405 335 S N 1.331 117.134 115.700 0.172 0.000 2.348 335 S HA -0.188 4.283 4.470 0.001 0.000 0.221 335 S C 2.312 177.002 174.600 0.149 0.000 1.033 335 S CA 0.890 59.219 58.200 0.215 0.000 1.010 335 S CB -1.014 62.273 63.200 0.146 0.000 0.891 335 S HN 0.406 nan 8.310 nan 0.000 0.442 336 A N 2.040 124.911 122.820 0.084 0.000 1.958 336 A HA -0.243 4.077 4.320 0.001 0.000 0.221 336 A C 2.107 179.709 177.584 0.030 0.000 1.178 336 A CA 2.301 54.369 52.037 0.052 0.000 0.642 336 A CB -1.468 17.554 19.000 0.036 0.000 0.816 336 A HN 0.829 nan 8.150 nan 0.000 0.453 337 H N -1.722 117.292 119.070 -0.094 0.000 2.321 337 H HA -0.113 4.443 4.556 0.001 0.000 0.300 337 H C 1.544 176.774 175.328 -0.164 0.000 1.087 337 H CA 2.139 58.074 56.048 -0.189 0.000 1.319 337 H CB -0.316 29.228 29.762 -0.363 0.000 1.379 337 H HN 0.431 nan 8.280 nan 0.000 0.501 338 F N 0.719 120.683 119.950 0.023 0.000 2.293 338 F HA -0.085 4.442 4.527 0.001 0.000 0.300 338 F C 2.068 177.823 175.800 -0.075 0.000 1.086 338 F CA 1.033 59.012 58.000 -0.036 0.000 1.375 338 F CB -0.299 38.735 39.000 0.057 0.000 1.045 338 F HN 0.258 nan 8.300 nan 0.000 0.516 339 D N 0.178 120.636 120.400 0.096 0.000 2.097 339 D HA -0.143 4.497 4.640 0.001 0.000 0.195 339 D C 1.597 177.888 176.300 -0.016 0.000 0.989 339 D CA 1.499 55.523 54.000 0.040 0.000 0.827 339 D CB -0.318 40.502 40.800 0.033 0.000 0.966 339 D HN 0.258 nan 8.370 nan 0.000 0.456 340 D N -0.409 119.945 120.400 -0.076 0.000 2.348 340 D HA 0.023 4.664 4.640 0.001 0.000 0.211 340 D C 0.506 176.725 176.300 -0.134 0.000 0.998 340 D CA 0.231 54.176 54.000 -0.092 0.000 0.873 340 D CB 0.194 40.941 40.800 -0.088 0.000 0.925 340 D HN -0.074 nan 8.370 nan 0.000 0.524 341 S N -0.017 115.558 115.700 -0.210 0.000 2.541 341 S HA 0.378 4.849 4.470 0.001 0.000 0.283 341 S C -0.203 174.356 174.600 -0.067 0.000 1.196 341 S CA -0.556 57.517 58.200 -0.213 0.000 1.062 341 S CB 0.797 63.729 63.200 -0.446 0.000 1.009 341 S HN -0.092 nan 8.310 nan 0.000 0.502 342 S N 3.195 118.874 115.700 -0.035 0.000 2.422 342 S HA 0.627 5.097 4.470 0.001 0.000 0.308 342 S C 0.337 174.948 174.600 0.018 0.000 1.097 342 S CA -0.104 58.094 58.200 -0.003 0.000 1.099 342 S CB 1.012 64.209 63.200 -0.005 0.000 0.976 342 S HN 1.580 nan 8.310 nan 0.000 0.471 343 A N 2.078 124.915 122.820 0.028 0.000 2.667 343 A HA -0.146 4.174 4.320 0.001 0.000 0.298 343 A C 0.679 178.300 177.584 0.061 0.000 1.483 343 A CA 0.537 52.595 52.037 0.036 0.000 0.738 343 A CB -2.121 16.893 19.000 0.024 0.000 1.067 343 A HN 0.860 nan 8.150 nan 0.000 0.451 344 S N 0.125 115.886 115.700 0.101 0.000 2.546 344 S HA 0.337 4.808 4.470 0.001 0.000 0.290 344 S C 1.667 176.337 174.600 0.116 0.000 1.290 344 S CA 0.474 58.773 58.200 0.164 0.000 1.069 344 S CB 0.347 63.752 63.200 0.342 0.000 0.846 344 S HN 1.822 nan 8.310 nan 0.000 0.495 345 S N 4.805 120.570 115.700 0.107 0.000 2.522 345 S HA 0.116 4.587 4.470 0.001 0.000 0.227 345 S C 0.545 175.192 174.600 0.079 0.000 0.986 345 S CA 0.044 58.288 58.200 0.073 0.000 0.929 345 S CB -0.415 62.822 63.200 0.061 0.000 0.769 345 S HN 0.641 nan 8.310 nan 0.000 0.529 346 L N 2.136 123.445 121.223 0.144 0.000 2.361 346 L HA 0.284 4.625 4.340 0.001 0.000 0.278 346 L C 1.215 178.097 176.870 0.020 0.000 1.113 346 L CA -0.361 54.566 54.840 0.145 0.000 0.849 346 L CB 0.736 42.993 42.059 0.330 0.000 1.155 346 L HN 0.092 nan 8.230 nan 0.000 0.452 347 K N 1.473 121.855 120.400 -0.031 0.000 2.399 347 K HA 0.265 4.585 4.320 0.001 0.000 0.196 347 K C -0.078 176.437 176.600 -0.143 0.000 1.117 347 K CA 0.274 56.498 56.287 -0.106 0.000 0.965 347 K CB 0.579 33.040 32.500 -0.065 0.000 0.983 347 K HN 0.486 nan 8.250 nan 0.000 0.531 348 N N 0.972 119.599 118.700 -0.121 0.000 2.410 348 N HA 0.235 4.976 4.740 0.001 0.000 0.287 348 N C -1.374 173.965 175.510 -0.286 0.000 1.044 348 N CA -0.260 52.635 53.050 -0.258 0.000 0.881 348 N CB 2.971 41.297 38.487 -0.268 0.000 1.405 348 N HN -0.283 nan 8.380 nan 0.000 0.490 349 V N 3.335 123.044 119.914 -0.342 0.000 2.409 349 V HA 0.459 4.580 4.120 0.001 0.000 0.291 349 V C -0.992 174.804 176.094 -0.498 0.000 1.020 349 V CA -0.616 61.528 62.300 -0.260 0.000 0.848 349 V CB 0.732 32.527 31.823 -0.047 0.000 0.990 349 V HN 0.475 nan 8.190 nan 0.000 0.430 350 Y N 3.695 123.831 120.300 -0.273 0.000 2.409 350 Y HA 0.676 5.226 4.550 0.001 0.000 0.339 350 Y C -0.395 175.231 175.900 -0.457 0.000 1.033 350 Y CA -0.887 57.061 58.100 -0.253 0.000 1.094 350 Y CB 1.747 40.112 38.460 -0.159 0.000 1.210 350 Y HN 0.520 nan 8.280 nan 0.000 0.456 351 F N 3.374 123.358 119.950 0.057 0.000 2.375 351 F HA 0.434 4.961 4.527 0.001 0.000 0.361 351 F C -0.504 175.214 175.800 -0.137 0.000 1.117 351 F CA -0.762 57.157 58.000 -0.135 0.000 1.037 351 F CB 0.724 39.448 39.000 -0.461 0.000 1.192 351 F HN 0.168 nan 8.300 nan 0.000 0.452 352 L N 5.558 126.763 121.223 -0.031 0.000 2.278 352 L HA 0.447 4.787 4.340 0.001 0.000 0.287 352 L C -0.506 176.153 176.870 -0.353 0.000 1.072 352 L CA -0.174 54.603 54.840 -0.104 0.000 0.819 352 L CB 0.472 42.483 42.059 -0.079 0.000 1.176 352 L HN 0.549 nan 8.230 nan 0.000 0.435 353 L N 2.812 123.862 121.223 -0.288 0.000 2.381 353 L HA 0.437 4.778 4.340 0.001 0.000 0.268 353 L C -0.252 176.523 176.870 -0.159 0.000 0.997 353 L CA -0.421 54.229 54.840 -0.318 0.000 0.818 353 L CB 2.212 44.205 42.059 -0.111 0.000 1.310 353 L HN 0.411 nan 8.230 nan 0.000 0.416 354 F N -0.991 118.991 119.950 0.054 0.000 2.592 354 F HA 0.134 4.662 4.527 0.001 0.000 0.280 354 F C 0.910 176.731 175.800 0.036 0.000 1.083 354 F CA -0.565 57.458 58.000 0.038 0.000 1.365 354 F CB 0.170 39.191 39.000 0.036 0.000 1.100 354 F HN 0.443 nan 8.300 nan 0.000 0.633 355 D N -0.960 119.562 120.400 0.203 0.000 2.299 355 D HA 0.183 4.824 4.640 0.001 0.000 0.243 355 D C 0.748 177.104 176.300 0.094 0.000 0.982 355 D CA -0.211 53.869 54.000 0.134 0.000 0.924 355 D CB 1.909 42.782 40.800 0.122 0.000 1.238 355 D HN -0.166 nan 8.370 nan 0.000 0.484 356 S N 0.430 116.175 115.700 0.074 0.000 2.365 356 S HA -0.228 4.243 4.470 0.001 0.000 0.225 356 S C 1.533 176.165 174.600 0.053 0.000 1.039 356 S CA 1.477 59.712 58.200 0.057 0.000 1.033 356 S CB -0.293 62.934 63.200 0.045 0.000 0.887 356 S HN 0.711 nan 8.310 nan 0.000 0.447 357 E N 0.784 121.015 120.200 0.051 0.000 2.085 357 E HA -0.140 4.211 4.350 0.001 0.000 0.194 357 E C 2.053 178.684 176.600 0.052 0.000 0.994 357 E CA 1.344 57.769 56.400 0.042 0.000 0.801 357 E CB -0.073 29.648 29.700 0.036 0.000 0.743 357 E HN 0.416 nan 8.360 nan 0.000 0.453 358 S N 0.726 116.471 115.700 0.074 0.000 2.348 358 S HA -0.152 4.318 4.470 0.001 0.000 0.221 358 S C 2.026 176.711 174.600 0.142 0.000 1.033 358 S CA 1.160 59.425 58.200 0.109 0.000 1.010 358 S CB -0.295 62.974 63.200 0.115 0.000 0.891 358 S HN 0.285 nan 8.310 nan 0.000 0.442 359 I N 1.634 122.265 120.570 0.102 0.000 2.151 359 I HA -0.233 3.937 4.170 0.001 0.000 0.243 359 I C 2.701 178.870 176.117 0.087 0.000 1.080 359 I CA 1.393 62.747 61.300 0.089 0.000 1.339 359 I CB -0.926 37.111 38.000 0.062 0.000 1.039 359 I HN 0.399 nan 8.210 nan 0.000 0.409 360 G N 0.997 109.834 108.800 0.060 0.000 2.418 360 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 360 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 360 G C 1.620 176.534 174.900 0.024 0.000 1.158 360 G CA 0.399 45.522 45.100 0.038 0.000 0.771 360 G HN 0.222 nan 8.290 nan 0.000 0.545 361 I N -0.385 120.194 120.570 0.014 0.000 2.226 361 I HA -0.141 4.029 4.170 0.001 0.000 0.245 361 I C 2.449 178.513 176.117 -0.088 0.000 1.100 361 I CA 1.159 62.429 61.300 -0.050 0.000 1.374 361 I CB -0.844 37.104 38.000 -0.088 0.000 1.057 361 I HN 0.145 nan 8.210 nan 0.000 0.413 362 Y N 0.854 121.105 120.300 -0.082 0.000 2.200 362 Y HA -0.164 4.387 4.550 0.001 0.000 0.290 362 Y C 2.656 178.480 175.900 -0.126 0.000 1.137 362 Y CA 1.234 59.249 58.100 -0.142 0.000 1.163 362 Y CB -0.540 37.810 38.460 -0.184 0.000 0.988 362 Y HN -0.137 nan 8.280 nan 0.000 0.518 363 V N -0.092 119.869 119.914 0.079 0.000 2.295 363 V HA -0.367 3.753 4.120 0.001 0.000 0.246 363 V C 2.131 178.226 176.094 0.001 0.000 1.049 363 V CA 2.133 64.452 62.300 0.031 0.000 1.024 363 V CB -0.696 31.145 31.823 0.031 0.000 0.648 363 V HN 0.426 nan 8.190 nan 0.000 0.447 364 Q N -0.614 119.178 119.800 -0.013 0.000 2.045 364 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 364 Q C 2.407 178.381 176.000 -0.044 0.000 0.991 364 Q CA 1.824 57.610 55.803 -0.028 0.000 0.851 364 Q CB -0.205 28.511 28.738 -0.037 0.000 0.911 364 Q HN 0.575 nan 8.270 nan 0.000 0.418 365 E N 0.207 120.361 120.200 -0.077 0.000 2.106 365 E HA -0.145 4.205 4.350 0.001 0.000 0.192 365 E C 1.798 178.361 176.600 -0.060 0.000 0.984 365 E CA 0.871 57.215 56.400 -0.093 0.000 0.806 365 E CB -0.164 29.428 29.700 -0.181 0.000 0.750 365 E HN 0.381 nan 8.360 nan 0.000 0.458 366 M N 0.116 119.691 119.600 -0.042 0.000 2.296 366 M HA -0.072 4.408 4.480 0.001 0.000 0.265 366 M C 1.971 178.265 176.300 -0.010 0.000 1.064 366 M CA 1.144 56.431 55.300 -0.021 0.000 1.109 366 M CB 0.064 32.657 32.600 -0.012 0.000 1.396 366 M HN 0.072 nan 8.290 nan 0.000 0.430 367 A N 0.130 122.943 122.820 -0.011 0.000 1.968 367 A HA -0.076 4.245 4.320 0.001 0.000 0.217 367 A C 0.941 178.520 177.584 -0.007 0.000 1.169 367 A CA 0.845 52.878 52.037 -0.006 0.000 0.638 367 A CB -0.427 18.569 19.000 -0.006 0.000 0.812 367 A HN 0.410 nan 8.150 nan 0.000 0.446 368 K N 0.661 121.053 120.400 -0.014 0.000 2.165 368 K HA 0.412 4.732 4.320 0.001 0.000 0.270 368 K C -0.289 176.308 176.600 -0.004 0.000 1.091 368 K CA 0.356 56.636 56.287 -0.011 0.000 1.019 368 K CB -0.702 31.786 32.500 -0.019 0.000 1.101 368 K HN 0.388 nan 8.250 nan 0.000 0.397 369 L N 0.000 121.224 121.223 0.001 0.000 2.949 369 L HA 0.000 4.341 4.340 0.001 0.000 0.249 369 L CA 0.000 54.844 54.840 0.007 0.000 0.813 369 L CB 0.000 42.065 42.059 0.010 0.000 0.961 369 L HN 0.000 nan 8.230 nan 0.000 0.502