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 2nla_1_A DATA FIRST_RESID 172 DATA SEQUENCE DDLYRQSLEI ISRYLREQAT GSKDSKPLGE AGAAGRRALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.382 176.300 0.136 0.000 2.045 172 D CA 0.000 54.029 54.000 0.047 0.000 0.868 172 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 173 D N 0.695 121.159 120.400 0.108 0.000 2.120 173 D HA -0.078 4.566 4.640 0.007 0.000 0.216 173 D C 1.027 177.420 176.300 0.155 0.000 0.999 173 D CA 0.942 55.010 54.000 0.112 0.000 0.903 173 D CB 0.310 41.159 40.800 0.081 0.000 1.104 173 D HN 0.271 nan 8.370 nan 0.000 0.466 174 L N 1.092 122.408 121.223 0.155 0.000 2.650 174 L HA 0.092 4.436 4.340 0.007 0.000 0.239 174 L C 0.503 177.525 176.870 0.254 0.000 1.412 174 L CA 0.202 55.156 54.840 0.190 0.000 1.219 174 L CB -0.646 41.516 42.059 0.172 0.000 1.534 174 L HN 0.238 nan 8.230 nan 0.000 0.430 175 Y N -0.628 119.745 120.300 0.121 0.000 2.723 175 Y HA 0.194 4.747 4.550 0.006 0.000 0.272 175 Y C 2.181 178.158 175.900 0.128 0.000 1.142 175 Y CA 0.085 58.261 58.100 0.127 0.000 1.217 175 Y CB 0.257 38.767 38.460 0.083 0.000 1.391 175 Y HN 0.090 nan 8.280 nan 0.000 0.479 176 R N 0.855 121.404 120.500 0.081 0.000 2.127 176 R HA -0.188 4.156 4.340 0.007 0.000 0.238 176 R C 2.188 178.438 176.300 -0.083 0.000 1.134 176 R CA 1.767 57.844 56.100 -0.040 0.000 0.975 176 R CB -0.391 29.983 30.300 0.123 0.000 0.865 176 R HN 0.531 nan 8.270 nan 0.000 0.447 177 Q N 0.742 120.542 119.800 -0.001 0.000 2.119 177 Q HA -0.112 4.232 4.340 0.007 0.000 0.201 177 Q C 1.564 177.537 176.000 -0.046 0.000 0.972 177 Q CA 1.717 57.516 55.803 -0.007 0.000 0.847 177 Q CB 0.169 28.960 28.738 0.089 0.000 0.903 177 Q HN 0.265 nan 8.270 nan 0.000 0.433 178 S N 1.002 116.767 115.700 0.108 0.000 2.387 178 S HA -0.106 4.368 4.470 0.007 0.000 0.226 178 S C 1.787 176.362 174.600 -0.041 0.000 1.026 178 S CA 0.763 59.120 58.200 0.262 0.000 0.972 178 S CB -0.276 63.172 63.200 0.413 0.000 0.814 178 S HN 0.341 nan 8.310 nan 0.000 0.477 179 L N 2.165 123.230 121.223 -0.264 0.000 2.012 179 L HA -0.031 4.313 4.340 0.007 0.000 0.210 179 L C 2.179 178.970 176.870 -0.133 0.000 1.073 179 L CA 1.868 56.550 54.840 -0.263 0.000 0.748 179 L CB -0.729 41.075 42.059 -0.424 0.000 0.891 179 L HN 0.285 nan 8.230 nan 0.000 0.431 180 E N -0.800 119.321 120.200 -0.132 0.000 2.152 180 E HA -0.160 4.194 4.350 0.007 0.000 0.192 180 E C 2.268 178.798 176.600 -0.117 0.000 0.983 180 E CA 0.892 57.233 56.400 -0.099 0.000 0.818 180 E CB -0.051 29.598 29.700 -0.086 0.000 0.758 180 E HN 0.604 nan 8.360 nan 0.000 0.467 181 I N 0.688 121.140 120.570 -0.197 0.000 2.142 181 I HA -0.311 3.864 4.170 0.007 0.000 0.240 181 I C 2.283 178.332 176.117 -0.114 0.000 1.078 181 I CA 1.167 62.306 61.300 -0.267 0.000 1.343 181 I CB -0.249 37.363 38.000 -0.646 0.000 1.046 181 I HN 0.163 nan 8.210 nan 0.000 0.405 182 I N 0.159 120.698 120.570 -0.051 0.000 2.252 182 I HA -0.235 3.939 4.170 0.007 0.000 0.245 182 I C 2.608 178.764 176.117 0.065 0.000 1.102 182 I CA 1.130 62.467 61.300 0.062 0.000 1.385 182 I CB -0.330 37.730 38.000 0.100 0.000 1.064 182 I HN 0.127 nan 8.210 nan 0.000 0.414 183 S N 0.486 116.195 115.700 0.014 0.000 2.370 183 S HA -0.153 4.322 4.470 0.007 0.000 0.226 183 S C 2.085 176.689 174.600 0.007 0.000 1.033 183 S CA 1.216 59.420 58.200 0.006 0.000 1.011 183 S CB -0.282 62.911 63.200 -0.011 0.000 0.852 183 S HN 0.384 nan 8.310 nan 0.000 0.457 184 R N -0.475 120.032 120.500 0.011 0.000 2.062 184 R HA -0.005 4.339 4.340 0.007 0.000 0.226 184 R C 2.262 178.593 176.300 0.052 0.000 1.125 184 R CA 1.175 57.284 56.100 0.014 0.000 0.966 184 R CB -0.566 29.733 30.300 -0.002 0.000 0.861 184 R HN 0.458 nan 8.270 nan 0.000 0.433 185 Y N 1.780 122.058 120.300 -0.036 0.000 2.128 185 Y HA -0.239 4.315 4.550 0.007 0.000 0.284 185 Y C 1.927 177.830 175.900 0.005 0.000 1.154 185 Y CA 1.402 59.495 58.100 -0.012 0.000 1.149 185 Y CB -0.386 38.072 38.460 -0.004 0.000 0.976 185 Y HN -0.091 nan 8.280 nan 0.000 0.505 186 L N 0.263 121.434 121.223 -0.086 0.000 2.056 186 L HA -0.163 4.181 4.340 0.007 0.000 0.207 186 L C 2.601 179.381 176.870 -0.151 0.000 1.078 186 L CA 1.720 56.459 54.840 -0.169 0.000 0.749 186 L CB -0.780 41.254 42.059 -0.042 0.000 0.901 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 R N -0.595 119.853 120.500 -0.087 0.000 2.096 187 R HA -0.156 4.188 4.340 0.007 0.000 0.235 187 R C 2.133 178.382 176.300 -0.086 0.000 1.127 187 R CA 1.415 57.471 56.100 -0.073 0.000 0.968 187 R CB -0.240 30.034 30.300 -0.043 0.000 0.861 187 R HN 0.466 nan 8.270 nan 0.000 0.440 188 E N -0.085 120.060 120.200 -0.092 0.000 2.152 188 E HA -0.141 4.213 4.350 0.007 0.000 0.192 188 E C 2.126 178.655 176.600 -0.118 0.000 0.983 188 E CA 0.602 56.955 56.400 -0.078 0.000 0.818 188 E CB 0.184 29.863 29.700 -0.034 0.000 0.758 188 E HN 0.267 nan 8.360 nan 0.000 0.467 189 Q N 0.277 119.946 119.800 -0.218 0.000 2.016 189 Q HA -0.105 4.240 4.340 0.007 0.000 0.200 189 Q C 2.357 178.266 176.000 -0.153 0.000 0.978 189 Q CA 1.324 56.987 55.803 -0.233 0.000 0.833 189 Q CB -0.400 28.094 28.738 -0.406 0.000 0.895 189 Q HN 0.242 nan 8.270 nan 0.000 0.427 190 A N 1.205 123.937 122.820 -0.148 0.000 1.892 190 A HA -0.197 4.127 4.320 0.007 0.000 0.218 190 A C 2.248 179.777 177.584 -0.092 0.000 1.188 190 A CA 2.639 54.606 52.037 -0.116 0.000 0.631 190 A CB -1.013 17.923 19.000 -0.107 0.000 0.822 190 A HN 0.553 nan 8.150 nan 0.000 0.447 191 T N -4.377 110.129 114.554 -0.080 0.000 3.129 191 T HA 0.388 4.742 4.350 0.007 0.000 0.251 191 T C 1.545 176.214 174.700 -0.052 0.000 1.117 191 T CA 1.036 63.100 62.100 -0.060 0.000 1.034 191 T CB -0.032 68.807 68.868 -0.050 0.000 0.968 191 T HN 1.770 nan 8.240 nan 0.000 0.526 192 G N 1.528 110.293 108.800 -0.058 0.000 2.270 192 G HA2 -0.308 3.657 3.960 0.007 0.000 0.268 192 G HA3 -0.308 3.657 3.960 0.007 0.000 0.268 192 G C 0.308 175.191 174.900 -0.028 0.000 0.982 192 G CA 0.652 45.726 45.100 -0.043 0.000 0.628 192 G HN 1.455 nan 8.290 nan 0.000 0.544 193 S N -0.746 114.937 115.700 -0.028 0.000 2.536 193 S HA 0.742 5.216 4.470 0.007 0.000 0.298 193 S C -0.369 174.222 174.600 -0.015 0.000 1.083 193 S CA -0.830 57.360 58.200 -0.017 0.000 0.995 193 S CB 2.384 65.575 63.200 -0.016 0.000 1.058 193 S HN 0.384 nan 8.310 nan 0.000 0.488 194 K N 1.252 121.649 120.400 -0.005 0.000 2.326 194 K HA 0.185 4.510 4.320 0.007 0.000 0.275 194 K C -0.477 176.121 176.600 -0.003 0.000 1.018 194 K CA -0.392 55.896 56.287 0.001 0.000 0.962 194 K CB 0.430 32.936 32.500 0.010 0.000 0.953 194 K HN 0.685 nan 8.250 nan 0.000 0.475 195 D N 0.490 120.888 120.400 -0.003 0.000 2.345 195 D HA 0.027 4.671 4.640 0.007 0.000 0.247 195 D C 0.192 176.489 176.300 -0.005 0.000 1.108 195 D CA 0.248 54.244 54.000 -0.007 0.000 0.894 195 D CB 1.220 42.014 40.800 -0.009 0.000 1.203 195 D HN 0.256 nan 8.370 nan 0.000 0.430 196 S N 1.649 117.345 115.700 -0.006 0.000 2.593 196 S HA 0.065 4.539 4.470 0.007 0.000 0.217 196 S C 0.235 174.831 174.600 -0.006 0.000 0.966 196 S CA 0.017 58.213 58.200 -0.005 0.000 0.914 196 S CB 0.050 63.246 63.200 -0.005 0.000 0.776 196 S HN 0.354 nan 8.310 nan 0.000 0.523 197 K N 2.464 122.860 120.400 -0.007 0.000 2.183 197 K HA 0.365 4.689 4.320 0.007 0.000 0.274 197 K C -2.816 173.779 176.600 -0.009 0.000 1.009 197 K CA -1.967 54.316 56.287 -0.007 0.000 0.888 197 K CB 0.760 33.255 32.500 -0.008 0.000 1.078 197 K HN -0.056 nan 8.250 nan 0.000 0.459 198 P HA -0.059 nan 4.420 nan 0.000 0.265 198 P C -0.685 176.606 177.300 -0.015 0.000 1.193 198 P CA -0.406 62.688 63.100 -0.011 0.000 0.765 198 P CB 0.412 32.108 31.700 -0.008 0.000 0.823 199 L N 3.216 124.426 121.223 -0.021 0.000 2.400 199 L HA 0.221 4.565 4.340 0.007 0.000 0.262 199 L C 1.424 178.276 176.870 -0.029 0.000 1.309 199 L CA 0.538 55.359 54.840 -0.031 0.000 1.186 199 L CB -1.046 40.985 42.059 -0.047 0.000 1.375 199 L HN 0.527 nan 8.230 nan 0.000 0.433 200 G N 2.031 110.820 108.800 -0.019 0.000 2.744 200 G HA2 -0.108 3.857 3.960 0.007 0.000 0.211 200 G HA3 -0.108 3.857 3.960 0.007 0.000 0.211 200 G C 0.770 175.665 174.900 -0.009 0.000 1.143 200 G CA -0.014 45.079 45.100 -0.012 0.000 0.788 200 G HN 0.600 nan 8.290 nan 0.000 0.534 201 E N -0.167 120.025 120.200 -0.014 0.000 3.582 201 E HA 0.556 4.910 4.350 0.007 0.000 0.217 201 E C 0.629 177.217 176.600 -0.020 0.000 1.092 201 E CA -0.159 56.236 56.400 -0.007 0.000 1.365 201 E CB 0.491 30.192 29.700 0.003 0.000 1.278 201 E HN 0.218 nan 8.360 nan 0.000 0.439 202 A N 0.272 123.074 122.820 -0.030 0.000 2.189 202 A HA 0.488 4.812 4.320 0.007 0.000 0.177 202 A C 1.068 178.637 177.584 -0.025 0.000 1.745 202 A CA 0.586 52.596 52.037 -0.046 0.000 1.284 202 A CB 0.152 19.086 19.000 -0.111 0.000 1.508 202 A HN 0.562 nan 8.150 nan 0.000 0.440 203 G N -0.122 108.666 108.800 -0.019 0.000 2.564 203 G HA2 0.032 3.996 3.960 0.007 0.000 0.273 203 G HA3 0.032 3.996 3.960 0.007 0.000 0.273 203 G C 1.339 176.234 174.900 -0.008 0.000 1.242 203 G CA 1.371 46.467 45.100 -0.006 0.000 0.951 203 G HN 1.661 nan 8.290 nan 0.000 0.564 204 A N -0.713 122.110 122.820 0.006 0.000 1.858 204 A HA 0.267 4.591 4.320 0.007 0.000 0.216 204 A C 3.108 180.701 177.584 0.015 0.000 1.190 204 A CA 3.915 55.958 52.037 0.010 0.000 0.617 204 A CB -1.250 17.761 19.000 0.018 0.000 0.827 204 A HN 2.400 nan 8.150 nan 0.000 0.443 205 A N -0.623 122.216 122.820 0.031 0.000 1.873 205 A HA 0.029 4.353 4.320 0.007 0.000 0.218 205 A C 2.442 180.038 177.584 0.019 0.000 1.193 205 A CA 2.258 54.330 52.037 0.059 0.000 0.629 205 A CB -1.473 17.588 19.000 0.101 0.000 0.826 205 A HN 0.828 nan 8.150 nan 0.000 0.447 206 G N -1.426 107.341 108.800 -0.054 0.000 2.421 206 G HA2 -0.124 3.840 3.960 0.007 0.000 0.217 206 G HA3 -0.124 3.840 3.960 0.007 0.000 0.217 206 G C 1.742 176.524 174.900 -0.197 0.000 1.143 206 G CA 0.655 45.629 45.100 -0.210 0.000 0.784 206 G HN 0.510 nan 8.290 nan 0.000 0.541 207 R N -0.048 120.392 120.500 -0.101 0.000 2.075 207 R HA 0.064 4.408 4.340 0.007 0.000 0.232 207 R C 2.713 178.983 176.300 -0.051 0.000 1.126 207 R CA 0.641 56.696 56.100 -0.075 0.000 0.963 207 R CB -0.285 29.990 30.300 -0.042 0.000 0.858 207 R HN 0.236 nan 8.270 nan 0.000 0.435 208 R N 0.292 120.779 120.500 -0.021 0.000 2.096 208 R HA -0.161 4.183 4.340 0.007 0.000 0.240 208 R C 2.212 178.533 176.300 0.035 0.000 1.139 208 R CA 1.780 57.889 56.100 0.014 0.000 0.952 208 R CB -0.333 29.991 30.300 0.041 0.000 0.854 208 R HN 0.209 nan 8.270 nan 0.000 0.436 209 A N 0.657 123.498 122.820 0.035 0.000 2.014 209 A HA -0.072 4.252 4.320 0.007 0.000 0.218 209 A C 2.082 179.688 177.584 0.036 0.000 1.163 209 A CA 0.641 52.768 52.037 0.150 0.000 0.652 209 A CB -0.315 18.737 19.000 0.087 0.000 0.808 209 A HN 0.277 nan 8.150 nan 0.000 0.449 210 L N -0.309 120.846 121.223 -0.114 0.000 2.027 210 L HA -0.204 4.140 4.340 0.007 0.000 0.206 210 L C 2.523 179.366 176.870 -0.045 0.000 1.074 210 L CA 1.896 56.668 54.840 -0.113 0.000 0.745 210 L CB -0.392 41.604 42.059 -0.105 0.000 0.898 210 L HN 0.527 nan 8.230 nan 0.000 0.433 211 E N -1.034 119.154 120.200 -0.020 0.000 2.085 211 E HA -0.227 4.127 4.350 0.007 0.000 0.194 211 E C 1.908 178.500 176.600 -0.015 0.000 0.994 211 E CA 1.854 58.249 56.400 -0.009 0.000 0.801 211 E CB -0.207 29.490 29.700 -0.004 0.000 0.743 211 E HN 0.456 nan 8.360 nan 0.000 0.453 212 T N 1.262 115.819 114.554 0.006 0.000 2.857 212 T HA -0.085 4.269 4.350 0.007 0.000 0.266 212 T C 1.769 176.438 174.700 -0.050 0.000 1.048 212 T CA 0.648 62.728 62.100 -0.033 0.000 1.139 212 T CB -0.144 68.684 68.868 -0.066 0.000 0.874 212 T HN 0.021 nan 8.240 nan 0.000 0.455 213 L N 1.394 122.643 121.223 0.043 0.000 2.005 213 L HA 0.068 4.412 4.340 0.007 0.000 0.207 213 L C 2.431 179.086 176.870 -0.358 0.000 1.072 213 L CA 1.700 56.477 54.840 -0.105 0.000 0.744 213 L CB -0.548 41.363 42.059 -0.246 0.000 0.895 213 L HN 0.027 nan 8.230 nan 0.000 0.433 214 R N -0.762 119.587 120.500 -0.252 0.000 2.119 214 R HA -0.242 4.102 4.340 0.007 0.000 0.246 214 R C 2.497 178.796 176.300 -0.002 0.000 1.146 214 R CA 2.121 58.201 56.100 -0.033 0.000 0.962 214 R CB -0.445 29.898 30.300 0.072 0.000 0.863 214 R HN 0.388 nan 8.270 nan 0.000 0.442 215 R N 0.501 120.975 120.500 -0.044 0.000 2.061 215 R HA -0.130 4.214 4.340 0.007 0.000 0.230 215 R C 2.357 178.622 176.300 -0.058 0.000 1.140 215 R CA 1.964 58.040 56.100 -0.040 0.000 0.940 215 R CB -0.256 30.010 30.300 -0.057 0.000 0.839 215 R HN 0.270 nan 8.270 nan 0.000 0.429 216 V N -1.514 118.318 119.914 -0.138 0.000 2.323 216 V HA 0.080 4.204 4.120 0.007 0.000 0.244 216 V C 2.120 178.176 176.094 -0.064 0.000 1.041 216 V CA 1.903 64.097 62.300 -0.176 0.000 1.025 216 V CB -1.418 30.092 31.823 -0.520 0.000 0.656 216 V HN 0.428 nan 8.190 nan 0.000 0.451 217 G N 0.012 108.779 108.800 -0.054 0.000 2.450 217 G HA2 -0.258 3.707 3.960 0.007 0.000 0.220 217 G HA3 -0.258 3.707 3.960 0.007 0.000 0.220 217 G C 1.170 176.219 174.900 0.248 0.000 1.130 217 G CA 1.146 46.315 45.100 0.114 0.000 0.760 217 G HN 0.574 nan 8.290 nan 0.000 0.557 218 D N 0.256 120.777 120.400 0.201 0.000 2.224 218 D HA 0.013 4.657 4.640 0.007 0.000 0.205 218 D C 2.603 178.964 176.300 0.101 0.000 0.965 218 D CA 1.047 55.159 54.000 0.187 0.000 0.852 218 D CB -0.486 40.407 40.800 0.154 0.000 0.947 218 D HN 0.308 nan 8.370 nan 0.000 0.494 219 G N 0.435 109.270 108.800 0.057 0.000 2.396 219 G HA2 -0.142 3.822 3.960 0.007 0.000 0.214 219 G HA3 -0.142 3.822 3.960 0.007 0.000 0.214 219 G C 1.818 176.708 174.900 -0.016 0.000 1.166 219 G CA 0.436 45.542 45.100 0.009 0.000 0.793 219 G HN 0.194 nan 8.290 nan 0.000 0.533 220 V N 0.653 120.596 119.914 0.050 0.000 2.255 220 V HA -0.295 3.829 4.120 0.007 0.000 0.247 220 V C 2.880 178.939 176.094 -0.059 0.000 1.051 220 V CA 2.336 64.696 62.300 0.100 0.000 1.018 220 V CB -0.716 31.223 31.823 0.193 0.000 0.641 220 V HN 0.397 nan 8.190 nan 0.000 0.445 221 Q N -0.820 118.991 119.800 0.018 0.000 2.124 221 Q HA -0.235 4.109 4.340 0.007 0.000 0.202 221 Q C 2.516 178.478 176.000 -0.062 0.000 0.977 221 Q CA 1.810 57.621 55.803 0.013 0.000 0.850 221 Q CB -0.154 28.769 28.738 0.308 0.000 0.901 221 Q HN 0.503 nan 8.270 nan 0.000 0.429 222 R N 0.012 120.489 120.500 -0.038 0.000 2.093 222 R HA -0.033 4.311 4.340 0.007 0.000 0.224 222 R C 1.711 177.915 176.300 -0.160 0.000 1.101 222 R CA 0.925 56.997 56.100 -0.047 0.000 0.979 222 R CB 0.203 30.493 30.300 -0.018 0.000 0.877 222 R HN 0.235 nan 8.270 nan 0.000 0.441 223 N N -0.090 118.432 118.700 -0.296 0.000 2.270 223 N HA -0.105 4.639 4.740 0.007 0.000 0.181 223 N C 0.324 175.414 175.510 -0.700 0.000 1.016 223 N CA 1.243 53.978 53.050 -0.525 0.000 0.870 223 N CB 0.045 38.096 38.487 -0.727 0.000 0.979 223 N HN 0.437 nan 8.380 nan 0.000 0.431 224 H N -0.686 118.178 119.070 -0.342 0.000 2.567 224 H HA 0.228 4.788 4.556 0.007 0.000 0.267 224 H C 1.112 176.162 175.328 -0.463 0.000 1.148 224 H CA -0.300 55.484 56.048 -0.440 0.000 1.031 224 H CB 0.611 29.970 29.762 -0.672 0.000 1.691 224 H HN 0.173 nan 8.280 nan 0.000 0.588 225 E N 1.014 121.084 120.200 -0.217 0.000 2.136 225 E HA -0.224 4.130 4.350 0.007 0.000 0.202 225 E C 1.088 177.716 176.600 0.046 0.000 1.019 225 E CA 2.200 58.581 56.400 -0.031 0.000 0.819 225 E CB 0.252 30.009 29.700 0.095 0.000 0.739 225 E HN 0.484 nan 8.360 nan 0.000 0.458 226 T N 0.485 115.058 114.554 0.032 0.000 2.701 226 T HA -0.060 4.294 4.350 0.007 0.000 0.263 226 T C 1.989 176.733 174.700 0.073 0.000 1.040 226 T CA 1.307 63.447 62.100 0.066 0.000 1.147 226 T CB -0.457 68.438 68.868 0.044 0.000 0.865 226 T HN 0.339 nan 8.240 nan 0.000 0.426 227 A N 1.459 124.315 122.820 0.060 0.000 1.892 227 A HA -0.094 4.230 4.320 0.007 0.000 0.218 227 A C 2.043 179.720 177.584 0.155 0.000 1.188 227 A CA 1.509 53.598 52.037 0.086 0.000 0.631 227 A CB -1.094 17.957 19.000 0.085 0.000 0.822 227 A HN 0.367 nan 8.150 nan 0.000 0.447 228 F N -0.285 119.545 119.950 -0.199 0.000 2.102 228 F HA -0.167 4.365 4.527 0.010 0.000 0.298 228 F C 2.610 178.314 175.800 -0.160 0.000 1.105 228 F CA 1.730 59.504 58.000 -0.376 0.000 1.239 228 F CB -1.117 37.263 39.000 -1.034 0.000 0.991 228 F HN 0.315 nan 8.300 nan 0.000 0.474 229 Q N 0.406 120.304 119.800 0.163 0.000 2.096 229 Q HA -0.093 4.251 4.340 0.007 0.000 0.204 229 Q C 2.444 178.568 176.000 0.206 0.000 0.982 229 Q CA 1.968 57.983 55.803 0.352 0.000 0.850 229 Q CB -1.152 27.785 28.738 0.332 0.000 0.901 229 Q HN 0.367 nan 8.270 nan 0.000 0.422 230 G N -0.084 108.795 108.800 0.132 0.000 2.442 230 G HA2 -0.270 3.694 3.960 0.007 0.000 0.219 230 G HA3 -0.270 3.694 3.960 0.007 0.000 0.219 230 G C 1.370 176.311 174.900 0.068 0.000 1.141 230 G CA 1.168 46.316 45.100 0.081 0.000 0.763 230 G HN 0.398 nan 8.290 nan 0.000 0.554 231 M N -0.459 119.183 119.600 0.069 0.000 2.160 231 M HA 0.147 4.631 4.480 0.007 0.000 0.264 231 M C 2.388 178.782 176.300 0.156 0.000 1.073 231 M CA 0.683 56.008 55.300 0.042 0.000 1.142 231 M CB -0.278 32.238 32.600 -0.140 0.000 1.358 231 M HN 0.258 nan 8.290 nan 0.000 0.422 232 L N 0.540 121.929 121.223 0.277 0.000 2.129 232 L HA -0.194 4.150 4.340 0.007 0.000 0.212 232 L C 2.319 179.212 176.870 0.040 0.000 1.087 232 L CA 1.861 56.817 54.840 0.193 0.000 0.757 232 L CB -0.624 41.560 42.059 0.210 0.000 0.896 232 L HN 0.172 nan 8.230 nan 0.000 0.434 233 R N -0.113 120.419 120.500 0.053 0.000 2.075 233 R HA -0.191 4.153 4.340 0.007 0.000 0.230 233 R C 2.394 178.708 176.300 0.023 0.000 1.140 233 R CA 2.157 58.270 56.100 0.020 0.000 0.928 233 R CB -0.253 30.070 30.300 0.037 0.000 0.834 233 R HN 0.353 nan 8.270 nan 0.000 0.429 234 K N 0.124 120.543 120.400 0.032 0.000 2.160 234 K HA -0.125 4.199 4.320 0.007 0.000 0.206 234 K C 0.495 177.110 176.600 0.026 0.000 1.047 234 K CA 0.990 57.290 56.287 0.023 0.000 0.930 234 K CB -0.110 32.398 32.500 0.014 0.000 0.720 234 K HN 0.187 nan 8.250 nan 0.000 0.450 235 L N 2.291 123.540 121.223 0.042 0.000 2.449 235 L HA 0.115 4.459 4.340 0.007 0.000 0.255 235 L C -0.359 176.534 176.870 0.039 0.000 1.167 235 L CA -0.776 54.092 54.840 0.048 0.000 1.090 235 L CB 0.093 42.202 42.059 0.084 0.000 1.385 235 L HN -0.004 nan 8.230 nan 0.000 0.411 236 D N 2.893 123.311 120.400 0.031 0.000 2.518 236 D HA -0.060 4.585 4.640 0.007 0.000 0.270 236 D C -0.415 175.916 176.300 0.051 0.000 1.338 236 D CA 0.498 54.520 54.000 0.036 0.000 0.983 236 D CB 0.412 41.231 40.800 0.031 0.000 1.126 236 D HN 0.276 nan 8.370 nan 0.000 0.543 237 I N 4.118 124.734 120.570 0.078 0.000 2.354 237 I HA 0.241 4.415 4.170 0.007 0.000 0.286 237 I C 0.415 176.597 176.117 0.108 0.000 1.007 237 I CA -0.156 61.198 61.300 0.091 0.000 1.167 237 I CB 0.733 38.789 38.000 0.093 0.000 1.320 237 I HN 0.407 nan 8.210 nan 0.000 0.458 238 K N 3.865 124.299 120.400 0.057 0.000 2.804 238 K HA 0.334 4.658 4.320 0.007 0.000 0.248 238 K C 0.251 176.858 176.600 0.011 0.000 1.516 238 K CA -0.510 55.795 56.287 0.031 0.000 0.881 238 K CB -0.374 32.143 32.500 0.028 0.000 1.964 238 K HN 0.545 nan 8.250 nan 0.000 0.358 239 N N 1.673 120.380 118.700 0.011 0.000 2.267 239 N HA -0.113 4.632 4.740 0.007 0.000 0.266 239 N C 0.796 176.311 175.510 0.009 0.000 1.295 239 N CA 0.192 53.245 53.050 0.006 0.000 0.914 239 N CB 0.093 38.584 38.487 0.007 0.000 1.083 239 N HN 0.295 nan 8.380 nan 0.000 0.507 240 E N -1.415 118.790 120.200 0.008 0.000 2.158 240 E HA -0.186 4.168 4.350 0.007 0.000 0.191 240 E C 0.556 177.166 176.600 0.017 0.000 0.982 240 E CA 0.583 56.990 56.400 0.011 0.000 0.823 240 E CB -0.145 29.561 29.700 0.010 0.000 0.766 240 E HN 0.632 nan 8.360 nan 0.000 0.468 241 D N 1.135 121.544 120.400 0.016 0.000 2.178 241 D HA -0.152 4.492 4.640 0.007 0.000 0.202 241 D C 1.251 177.564 176.300 0.021 0.000 0.974 241 D CA 0.763 54.773 54.000 0.017 0.000 0.841 241 D CB -0.013 40.795 40.800 0.014 0.000 0.953 241 D HN 0.165 nan 8.370 nan 0.000 0.478 242 D N -0.096 120.317 120.400 0.023 0.000 2.178 242 D HA -0.107 4.537 4.640 0.007 0.000 0.201 242 D C 2.203 178.523 176.300 0.034 0.000 0.980 242 D CA 0.415 54.432 54.000 0.029 0.000 0.842 242 D CB 0.151 40.971 40.800 0.032 0.000 0.948 242 D HN 0.190 nan 8.370 nan 0.000 0.472 243 V N 1.033 120.965 119.914 0.030 0.000 2.323 243 V HA -0.180 3.944 4.120 0.007 0.000 0.244 243 V C 2.348 178.466 176.094 0.040 0.000 1.041 243 V CA 1.337 63.657 62.300 0.033 0.000 1.025 243 V CB -0.282 31.556 31.823 0.025 0.000 0.656 243 V HN 0.096 nan 8.190 nan 0.000 0.451 244 K N -0.123 120.298 120.400 0.035 0.000 2.152 244 K HA -0.165 4.159 4.320 0.007 0.000 0.206 244 K C 2.480 179.102 176.600 0.037 0.000 1.048 244 K CA 1.601 57.910 56.287 0.037 0.000 0.933 244 K CB -0.316 32.202 32.500 0.029 0.000 0.721 244 K HN 0.307 nan 8.250 nan 0.000 0.447 245 S N 0.851 116.571 115.700 0.033 0.000 2.383 245 S HA -0.087 4.387 4.470 0.007 0.000 0.227 245 S C 1.737 176.361 174.600 0.039 0.000 1.026 245 S CA 0.798 59.015 58.200 0.029 0.000 0.981 245 S CB -0.088 63.127 63.200 0.024 0.000 0.818 245 S HN 0.205 nan 8.310 nan 0.000 0.472 246 L N 1.168 122.423 121.223 0.055 0.000 2.072 246 L HA 0.095 4.439 4.340 0.007 0.000 0.205 246 L C 2.344 179.263 176.870 0.081 0.000 1.079 246 L CA 2.029 56.916 54.840 0.078 0.000 0.752 246 L CB -1.271 40.847 42.059 0.099 0.000 0.906 246 L HN 0.285 nan 8.230 nan 0.000 0.436 247 S N -0.324 115.421 115.700 0.075 0.000 2.381 247 S HA -0.313 4.161 4.470 0.007 0.000 0.230 247 S C 2.186 176.832 174.600 0.076 0.000 1.052 247 S CA 1.987 60.235 58.200 0.080 0.000 1.068 247 S CB -0.240 63.002 63.200 0.069 0.000 0.918 247 S HN 0.582 nan 8.310 nan 0.000 0.448 248 R N 0.051 120.587 120.500 0.059 0.000 2.070 248 R HA -0.053 4.292 4.340 0.007 0.000 0.232 248 R C 2.310 178.648 176.300 0.063 0.000 1.138 248 R CA 1.626 57.759 56.100 0.055 0.000 0.936 248 R CB -1.190 29.129 30.300 0.032 0.000 0.839 248 R HN 0.356 nan 8.270 nan 0.000 0.429 249 V N 2.062 122.000 119.914 0.040 0.000 2.257 249 V HA -0.405 3.719 4.120 0.007 0.000 0.257 249 V C 2.506 178.625 176.094 0.043 0.000 1.077 249 V CA 2.399 64.718 62.300 0.031 0.000 1.063 249 V CB -0.551 31.278 31.823 0.010 0.000 0.664 249 V HN 0.380 nan 8.190 nan 0.000 0.450 250 M N -1.241 118.386 119.600 0.046 0.000 2.086 250 M HA -0.163 4.321 4.480 0.007 0.000 0.261 250 M C 2.193 178.540 176.300 0.077 0.000 1.067 250 M CA 1.833 57.156 55.300 0.038 0.000 1.116 250 M CB -0.541 32.116 32.600 0.095 0.000 1.348 250 M HN 0.270 nan 8.290 nan 0.000 0.407 251 I N -0.292 120.351 120.570 0.122 0.000 2.113 251 I HA -0.348 3.827 4.170 0.007 0.000 0.242 251 I C 2.398 178.590 176.117 0.125 0.000 1.064 251 I CA 2.142 63.533 61.300 0.152 0.000 1.320 251 I CB -1.746 36.322 38.000 0.113 0.000 1.028 251 I HN 0.399 nan 8.210 nan 0.000 0.406 252 H N 0.897 119.965 119.070 -0.004 0.000 2.489 252 H HA -0.095 4.467 4.556 0.009 0.000 0.295 252 H C 2.118 177.380 175.328 -0.110 0.000 1.082 252 H CA 1.195 57.219 56.048 -0.041 0.000 1.295 252 H CB -0.028 29.707 29.762 -0.046 0.000 1.380 252 H HN 0.047 nan 8.280 nan 0.000 0.548 253 V N -0.126 119.655 119.914 -0.221 0.000 2.282 253 V HA -0.290 3.834 4.120 0.007 0.000 0.249 253 V C 1.667 177.422 176.094 -0.565 0.000 1.057 253 V CA 2.025 64.042 62.300 -0.472 0.000 1.032 253 V CB -0.630 30.794 31.823 -0.666 0.000 0.645 253 V HN 0.407 nan 8.190 nan 0.000 0.447 254 F N 0.673 120.504 119.950 -0.197 0.000 2.811 254 F HA 0.020 4.551 4.527 0.007 0.000 0.301 254 F C 2.465 178.136 175.800 -0.215 0.000 1.151 254 F CA 0.661 58.530 58.000 -0.219 0.000 1.412 254 F CB -0.876 37.991 39.000 -0.221 0.000 1.113 254 F HN 0.227 nan 8.300 nan 0.000 0.579 255 S N 0.036 115.654 115.700 -0.135 0.000 2.419 255 S HA -0.247 4.227 4.470 0.007 0.000 0.235 255 S C 1.662 176.182 174.600 -0.133 0.000 1.019 255 S CA 1.443 59.548 58.200 -0.158 0.000 0.982 255 S CB -0.680 62.335 63.200 -0.309 0.000 0.789 255 S HN 0.541 nan 8.310 nan 0.000 0.490 256 D N 0.914 121.222 120.400 -0.153 0.000 2.371 256 D HA 0.143 4.787 4.640 0.007 0.000 0.221 256 D C 1.500 177.755 176.300 -0.075 0.000 0.986 256 D CA 0.849 54.782 54.000 -0.112 0.000 0.899 256 D CB -0.956 39.770 40.800 -0.123 0.000 0.902 256 D HN 0.696 nan 8.370 nan 0.000 0.530 257 G N -0.922 107.839 108.800 -0.064 0.000 2.175 257 G HA2 -0.233 3.731 3.960 0.007 0.000 0.244 257 G HA3 -0.233 3.731 3.960 0.007 0.000 0.244 257 G C 0.075 174.930 174.900 -0.074 0.000 0.982 257 G CA 0.164 45.230 45.100 -0.057 0.000 0.641 257 G HN 0.399 nan 8.290 nan 0.000 0.527 258 V N 1.709 121.579 119.914 -0.074 0.000 2.439 258 V HA 0.712 4.836 4.120 0.007 0.000 0.282 258 V C 0.319 176.331 176.094 -0.136 0.000 1.039 258 V CA 0.285 62.521 62.300 -0.106 0.000 0.913 258 V CB 1.660 33.431 31.823 -0.086 0.000 0.983 258 V HN 0.342 nan 8.190 nan 0.000 0.460 259 T N 5.016 119.314 114.554 -0.426 0.000 2.879 259 T HA 0.664 5.018 4.350 0.007 0.000 0.290 259 T C -0.655 173.394 174.700 -1.085 0.000 0.993 259 T CA -0.830 60.718 62.100 -0.919 0.000 0.975 259 T CB 1.407 69.159 68.868 -1.859 0.000 0.981 259 T HN 0.936 nan 8.240 nan 0.000 0.439 260 N N -0.122 118.088 118.700 -0.816 0.000 2.927 260 N HA 0.399 5.143 4.740 0.007 0.000 0.248 260 N C -0.219 175.067 175.510 -0.372 0.000 1.443 260 N CA -1.278 51.423 53.050 -0.581 0.000 0.870 260 N CB 0.597 38.953 38.487 -0.219 0.000 1.444 260 N HN 0.539 nan 8.380 nan 0.000 0.519 261 W N -0.325 120.922 121.300 -0.088 0.000 2.388 261 W HA 0.152 4.816 4.660 0.006 0.000 0.294 261 W C 2.277 179.031 176.519 0.392 0.000 1.212 261 W CA 0.872 58.333 57.345 0.194 0.000 1.271 261 W CB -0.441 29.147 29.460 0.213 0.000 1.126 261 W HN 0.819 nan 8.180 nan 0.000 0.535 262 G N 1.132 110.242 108.800 0.516 0.000 2.553 262 G HA2 -0.320 3.644 3.960 0.007 0.000 0.218 262 G HA3 -0.320 3.644 3.960 0.007 0.000 0.218 262 G C 1.543 176.643 174.900 0.333 0.000 1.195 262 G CA 1.487 46.898 45.100 0.517 0.000 0.779 262 G HN 0.177 nan 8.290 nan 0.000 0.577 263 R N -0.054 120.554 120.500 0.181 0.000 2.103 263 R HA -0.081 4.263 4.340 0.007 0.000 0.234 263 R C 2.672 179.099 176.300 0.212 0.000 1.132 263 R CA 1.564 57.718 56.100 0.088 0.000 0.925 263 R CB -0.758 29.537 30.300 -0.010 0.000 0.842 263 R HN 0.391 nan 8.270 nan 0.000 0.430 264 I N 0.197 120.949 120.570 0.304 0.000 2.091 264 I HA -0.363 3.811 4.170 0.007 0.000 0.240 264 I C 2.576 178.909 176.117 0.359 0.000 1.046 264 I CA 1.616 63.117 61.300 0.335 0.000 1.306 264 I CB -0.417 37.758 38.000 0.292 0.000 1.018 264 I HN 0.069 nan 8.210 nan 0.000 0.404 265 V N -0.022 120.174 119.914 0.470 0.000 2.358 265 V HA -0.298 3.826 4.120 0.007 0.000 0.246 265 V C 2.428 178.714 176.094 0.320 0.000 1.047 265 V CA 2.701 65.243 62.300 0.404 0.000 1.035 265 V CB -0.392 31.687 31.823 0.428 0.000 0.658 265 V HN 0.527 nan 8.190 nan 0.000 0.452 266 T N 0.799 115.537 114.554 0.306 0.000 2.720 266 T HA -0.189 4.165 4.350 0.007 0.000 0.268 266 T C 1.799 176.675 174.700 0.293 0.000 1.037 266 T CA 2.026 64.301 62.100 0.293 0.000 1.144 266 T CB -0.321 68.655 68.868 0.180 0.000 0.864 266 T HN 0.405 nan 8.240 nan 0.000 0.444 267 L N 0.126 121.484 121.223 0.225 0.000 2.012 267 L HA -0.109 4.236 4.340 0.007 0.000 0.210 267 L C 2.451 179.486 176.870 0.274 0.000 1.073 267 L CA 1.486 56.452 54.840 0.211 0.000 0.748 267 L CB -0.634 41.540 42.059 0.191 0.000 0.891 267 L HN 0.292 nan 8.230 nan 0.000 0.431 268 I N -0.750 119.991 120.570 0.285 0.000 2.315 268 I HA -0.241 3.933 4.170 0.007 0.000 0.248 268 I C 2.577 178.932 176.117 0.397 0.000 1.117 268 I CA 1.033 62.516 61.300 0.305 0.000 1.404 268 I CB -0.260 37.904 38.000 0.273 0.000 1.071 268 I HN 0.153 nan 8.210 nan 0.000 0.419 269 S N 0.675 116.643 115.700 0.447 0.000 2.368 269 S HA -0.178 4.296 4.470 0.007 0.000 0.225 269 S C 1.899 176.853 174.600 0.591 0.000 1.030 269 S CA 1.255 59.803 58.200 0.579 0.000 0.999 269 S CB -0.518 63.026 63.200 0.573 0.000 0.844 269 S HN 0.376 nan 8.310 nan 0.000 0.459 270 F N 2.830 122.908 119.950 0.213 0.000 2.102 270 F HA 0.002 4.531 4.527 0.004 0.000 0.298 270 F C 2.374 178.186 175.800 0.019 0.000 1.105 270 F CA 0.978 58.848 58.000 -0.217 0.000 1.239 270 F CB -1.205 37.458 39.000 -0.563 0.000 0.991 270 F HN 0.218 nan 8.300 nan 0.000 0.474 271 G N 0.046 108.878 108.800 0.053 0.000 2.599 271 G HA2 -0.401 3.563 3.960 0.007 0.000 0.219 271 G HA3 -0.401 3.563 3.960 0.007 0.000 0.219 271 G C 1.883 176.766 174.900 -0.030 0.000 1.193 271 G CA 1.598 46.695 45.100 -0.006 0.000 0.778 271 G HN 0.656 nan 8.290 nan 0.000 0.589 272 A N 0.189 123.054 122.820 0.076 0.000 1.873 272 A HA -0.015 4.309 4.320 0.007 0.000 0.218 272 A C 2.250 179.841 177.584 0.011 0.000 1.193 272 A CA 1.889 53.914 52.037 -0.021 0.000 0.629 272 A CB -0.699 18.279 19.000 -0.036 0.000 0.826 272 A HN 0.436 nan 8.150 nan 0.000 0.447 273 F N 0.667 120.589 119.950 -0.046 0.000 2.069 273 F HA -0.207 4.323 4.527 0.004 0.000 0.298 273 F C 2.370 178.070 175.800 -0.167 0.000 1.113 273 F CA 2.212 60.190 58.000 -0.036 0.000 1.214 273 F CB -0.354 38.687 39.000 0.068 0.000 0.978 273 F HN 0.040 nan 8.300 nan 0.000 0.474 274 V N 0.297 120.091 119.914 -0.200 0.000 2.343 274 V HA -0.323 3.801 4.120 0.007 0.000 0.247 274 V C 2.679 178.704 176.094 -0.116 0.000 1.051 274 V CA 1.738 63.897 62.300 -0.236 0.000 1.036 274 V CB -1.630 29.951 31.823 -0.404 0.000 0.654 274 V HN 0.488 nan 8.190 nan 0.000 0.451 275 A N -0.166 122.579 122.820 -0.125 0.000 1.908 275 A HA -0.273 4.051 4.320 0.007 0.000 0.218 275 A C 2.274 179.784 177.584 -0.124 0.000 1.181 275 A CA 2.177 54.148 52.037 -0.109 0.000 0.627 275 A CB -0.462 18.476 19.000 -0.104 0.000 0.818 275 A HN 0.548 nan 8.150 nan 0.000 0.445 276 K N -1.300 119.011 120.400 -0.148 0.000 2.009 276 K HA -0.230 4.094 4.320 0.007 0.000 0.210 276 K C 2.101 178.613 176.600 -0.148 0.000 1.049 276 K CA 1.852 58.042 56.287 -0.162 0.000 0.929 276 K CB -0.428 31.944 32.500 -0.214 0.000 0.714 276 K HN 0.727 nan 8.250 nan 0.000 0.440 277 H N 0.819 119.738 119.070 -0.253 0.000 2.353 277 H HA -0.119 4.438 4.556 0.001 0.000 0.298 277 H C 1.742 176.992 175.328 -0.129 0.000 1.103 277 H CA 1.835 57.765 56.048 -0.198 0.000 1.293 277 H CB -0.298 29.343 29.762 -0.201 0.000 1.372 277 H HN 0.081 nan 8.280 nan 0.000 0.501 278 L N 0.015 121.061 121.223 -0.296 0.000 2.012 278 L HA -0.196 4.148 4.340 0.007 0.000 0.210 278 L C 2.760 179.484 176.870 -0.243 0.000 1.073 278 L CA 2.049 56.712 54.840 -0.296 0.000 0.748 278 L CB -0.455 41.517 42.059 -0.145 0.000 0.891 278 L HN 0.306 nan 8.230 nan 0.000 0.431 279 K N -0.653 119.641 120.400 -0.176 0.000 2.057 279 K HA -0.176 4.148 4.320 0.007 0.000 0.207 279 K C 2.049 178.562 176.600 -0.145 0.000 1.049 279 K CA 1.777 57.982 56.287 -0.136 0.000 0.931 279 K CB -0.109 32.326 32.500 -0.108 0.000 0.714 279 K HN 0.114 nan 8.250 nan 0.000 0.440 280 T N 1.575 116.027 114.554 -0.170 0.000 2.665 280 T HA -0.160 4.194 4.350 0.007 0.000 0.268 280 T C 1.407 176.009 174.700 -0.164 0.000 1.035 280 T CA 1.755 63.767 62.100 -0.147 0.000 1.151 280 T CB -0.282 68.515 68.868 -0.118 0.000 0.862 280 T HN 0.537 nan 8.240 nan 0.000 0.438 281 I N -0.793 119.614 120.570 -0.272 0.000 3.826 281 I HA 0.343 4.518 4.170 0.007 0.000 0.319 281 I C 0.484 176.507 176.117 -0.158 0.000 1.394 281 I CA -0.147 61.018 61.300 -0.225 0.000 1.197 281 I CB -0.800 37.002 38.000 -0.329 0.000 1.096 281 I HN 0.201 nan 8.210 nan 0.000 0.409 282 N N 2.217 120.840 118.700 -0.130 0.000 2.721 282 N HA -0.181 4.563 4.740 0.007 0.000 0.249 282 N C -0.228 175.229 175.510 -0.089 0.000 1.072 282 N CA 0.504 53.498 53.050 -0.092 0.000 0.710 282 N CB -0.150 38.297 38.487 -0.066 0.000 0.993 282 N HN 0.648 nan 8.380 nan 0.000 0.547 283 Q N 0.330 120.063 119.800 -0.113 0.000 2.324 283 Q HA 0.095 4.439 4.340 0.007 0.000 0.373 283 Q C 0.728 176.677 176.000 -0.084 0.000 0.909 283 Q CA -0.165 55.583 55.803 -0.092 0.000 1.135 283 Q CB 0.678 29.355 28.738 -0.101 0.000 1.313 283 Q HN 0.475 nan 8.270 nan 0.000 0.417 284 E N 0.850 121.005 120.200 -0.076 0.000 2.171 284 E HA -0.181 4.173 4.350 0.007 0.000 0.197 284 E C 1.400 177.969 176.600 -0.051 0.000 0.997 284 E CA 1.684 58.044 56.400 -0.067 0.000 0.810 284 E CB 0.402 30.067 29.700 -0.059 0.000 0.738 284 E HN 0.328 nan 8.360 nan 0.000 0.467 285 S N -1.232 114.443 115.700 -0.042 0.000 2.562 285 S HA -0.026 4.448 4.470 0.007 0.000 0.221 285 S C 1.772 176.357 174.600 -0.025 0.000 0.975 285 S CA 0.269 58.452 58.200 -0.030 0.000 0.918 285 S CB -0.043 63.143 63.200 -0.023 0.000 0.772 285 S HN 0.319 nan 8.310 nan 0.000 0.531 286 C N 1.304 120.585 119.300 -0.032 0.000 2.562 286 C HA 0.405 4.869 4.460 0.007 0.000 0.266 286 C C 2.226 177.202 174.990 -0.024 0.000 1.382 286 C CA -0.335 58.668 59.018 -0.024 0.000 1.742 286 C CB -1.550 26.173 27.740 -0.028 0.000 1.812 286 C HN 0.663 nan 8.230 nan 0.000 0.559 287 I N 0.539 121.089 120.570 -0.033 0.000 2.353 287 I HA -0.143 4.031 4.170 0.007 0.000 0.248 287 I C 2.456 178.564 176.117 -0.016 0.000 1.119 287 I CA 1.433 62.712 61.300 -0.034 0.000 1.417 287 I CB -0.549 37.421 38.000 -0.050 0.000 1.078 287 I HN 0.404 nan 8.210 nan 0.000 0.421 288 E N 1.045 121.239 120.200 -0.010 0.000 2.047 288 E HA -0.155 4.199 4.350 0.007 0.000 0.191 288 E C -0.481 176.128 176.600 0.016 0.000 0.987 288 E CA 1.101 57.502 56.400 0.003 0.000 0.799 288 E CB -0.972 28.730 29.700 0.002 0.000 0.752 288 E HN 0.402 nan 8.360 nan 0.000 0.449 289 P HA -0.171 nan 4.420 nan 0.000 0.218 289 P C 1.501 178.820 177.300 0.032 0.000 1.148 289 P CA 0.845 63.960 63.100 0.026 0.000 0.822 289 P CB 0.015 31.726 31.700 0.018 0.000 0.784 290 L N -0.268 120.968 121.223 0.022 0.000 2.027 290 L HA -0.053 4.291 4.340 0.007 0.000 0.206 290 L C 2.228 179.125 176.870 0.044 0.000 1.074 290 L CA 2.055 56.911 54.840 0.026 0.000 0.745 290 L CB -1.571 40.489 42.059 0.002 0.000 0.898 290 L HN -0.112 nan 8.230 nan 0.000 0.433 291 A N -0.646 122.197 122.820 0.038 0.000 1.883 291 A HA -0.259 4.065 4.320 0.007 0.000 0.217 291 A C 2.198 179.820 177.584 0.062 0.000 1.186 291 A CA 1.935 54.001 52.037 0.049 0.000 0.624 291 A CB -0.777 18.241 19.000 0.030 0.000 0.822 291 A HN 0.594 nan 8.150 nan 0.000 0.444 292 E N 0.068 120.307 120.200 0.064 0.000 2.058 292 E HA -0.201 4.153 4.350 0.007 0.000 0.194 292 E C 2.470 179.143 176.600 0.120 0.000 0.997 292 E CA 1.817 58.274 56.400 0.096 0.000 0.801 292 E CB -0.195 29.563 29.700 0.096 0.000 0.746 292 E HN 0.817 nan 8.360 nan 0.000 0.450 293 S N 0.849 116.607 115.700 0.097 0.000 2.353 293 S HA -0.210 4.265 4.470 0.007 0.000 0.222 293 S C 2.098 176.768 174.600 0.115 0.000 1.035 293 S CA 1.189 59.449 58.200 0.099 0.000 1.025 293 S CB -0.721 62.527 63.200 0.080 0.000 0.902 293 S HN 0.223 nan 8.310 nan 0.000 0.440 294 I N 2.160 122.798 120.570 0.113 0.000 2.145 294 I HA -0.239 3.935 4.170 0.007 0.000 0.244 294 I C 2.841 179.043 176.117 0.142 0.000 1.075 294 I CA 1.909 63.288 61.300 0.133 0.000 1.332 294 I CB -1.087 36.996 38.000 0.138 0.000 1.033 294 I HN 0.411 nan 8.210 nan 0.000 0.410 295 T N -0.710 113.926 114.554 0.136 0.000 2.777 295 T HA -0.216 4.138 4.350 0.007 0.000 0.266 295 T C 1.542 176.381 174.700 0.231 0.000 1.040 295 T CA 1.794 63.980 62.100 0.144 0.000 1.141 295 T CB -0.382 68.510 68.868 0.040 0.000 0.868 295 T HN 0.421 nan 8.240 nan 0.000 0.444 296 D N 0.739 121.283 120.400 0.241 0.000 2.097 296 D HA -0.090 4.554 4.640 0.007 0.000 0.195 296 D C 2.082 178.466 176.300 0.140 0.000 0.989 296 D CA 0.744 54.878 54.000 0.223 0.000 0.827 296 D CB -0.291 40.606 40.800 0.163 0.000 0.966 296 D HN 0.095 nan 8.370 nan 0.000 0.456 297 V N 0.344 120.331 119.914 0.122 0.000 2.217 297 V HA -0.299 3.825 4.120 0.007 0.000 0.248 297 V C 2.502 178.635 176.094 0.066 0.000 1.050 297 V CA 1.584 63.944 62.300 0.100 0.000 1.007 297 V CB -0.724 31.175 31.823 0.128 0.000 0.639 297 V HN 0.287 nan 8.190 nan 0.000 0.452 298 L N -0.313 120.949 121.223 0.064 0.000 1.963 298 L HA -0.201 4.143 4.340 0.007 0.000 0.220 298 L C 2.365 179.219 176.870 -0.027 0.000 1.076 298 L CA 1.988 56.812 54.840 -0.028 0.000 0.772 298 L CB -1.228 40.832 42.059 0.001 0.000 0.892 298 L HN 0.196 nan 8.230 nan 0.000 0.435 299 V N -1.003 118.954 119.914 0.071 0.000 2.515 299 V HA -0.193 3.932 4.120 0.007 0.000 0.250 299 V C 2.605 178.733 176.094 0.057 0.000 1.058 299 V CA 1.444 63.806 62.300 0.104 0.000 1.064 299 V CB -0.576 31.424 31.823 0.295 0.000 0.675 299 V HN 0.428 nan 8.190 nan 0.000 0.461 300 R N 0.035 120.564 120.500 0.048 0.000 2.246 300 R HA -0.060 4.284 4.340 0.007 0.000 0.199 300 R C 2.174 178.469 176.300 -0.010 0.000 0.984 300 R CA 1.466 57.571 56.100 0.008 0.000 1.015 300 R CB 0.116 30.422 30.300 0.011 0.000 0.930 300 R HN 0.703 nan 8.270 nan 0.000 0.475 301 T N -3.264 111.275 114.554 -0.024 0.000 2.969 301 T HA 0.216 4.570 4.350 0.007 0.000 0.250 301 T C 1.123 175.760 174.700 -0.104 0.000 1.021 301 T CA -0.129 61.941 62.100 -0.050 0.000 1.003 301 T CB 0.468 69.316 68.868 -0.033 0.000 1.040 301 T HN -0.145 nan 8.240 nan 0.000 0.492 302 K N 0.988 121.306 120.400 -0.135 0.000 2.676 302 K HA 0.398 4.723 4.320 0.007 0.000 0.205 302 K C 1.457 178.013 176.600 -0.073 0.000 1.084 302 K CA -0.194 55.986 56.287 -0.178 0.000 1.057 302 K CB 0.821 33.076 32.500 -0.409 0.000 0.791 302 K HN 0.255 nan 8.250 nan 0.000 0.484 303 R N 2.055 122.530 120.500 -0.041 0.000 2.133 303 R HA -0.194 4.150 4.340 0.007 0.000 0.245 303 R C 0.502 176.794 176.300 -0.013 0.000 1.137 303 R CA 2.675 58.766 56.100 -0.015 0.000 0.947 303 R CB -0.181 30.113 30.300 -0.009 0.000 0.865 303 R HN 0.138 nan 8.270 nan 0.000 0.437 304 D N -1.568 118.827 120.400 -0.008 0.000 2.249 304 D HA -0.049 4.595 4.640 0.007 0.000 0.205 304 D C 1.301 177.591 176.300 -0.018 0.000 0.962 304 D CA 0.941 54.932 54.000 -0.015 0.000 0.860 304 D CB -0.295 40.499 40.800 -0.011 0.000 0.955 304 D HN 0.336 nan 8.370 nan 0.000 0.505 305 W N 1.365 122.559 121.300 -0.177 0.000 2.353 305 W HA -0.083 4.582 4.660 0.008 0.000 0.319 305 W C 1.732 178.106 176.519 -0.242 0.000 1.207 305 W CA 1.143 58.350 57.345 -0.229 0.000 1.291 305 W CB -0.446 28.822 29.460 -0.321 0.000 1.159 305 W HN -0.105 nan 8.180 nan 0.000 0.478 306 L N -0.213 121.015 121.223 0.008 0.000 2.034 306 L HA -0.353 3.991 4.340 0.007 0.000 0.217 306 L C 2.273 179.055 176.870 -0.146 0.000 1.077 306 L CA 1.822 56.596 54.840 -0.110 0.000 0.769 306 L CB -1.315 40.704 42.059 -0.066 0.000 0.890 306 L HN -0.085 nan 8.230 nan 0.000 0.435 307 V N -0.564 119.285 119.914 -0.109 0.000 2.343 307 V HA -0.285 3.839 4.120 0.007 0.000 0.247 307 V C 2.290 178.303 176.094 -0.135 0.000 1.051 307 V CA 1.660 63.909 62.300 -0.084 0.000 1.036 307 V CB -0.501 31.293 31.823 -0.049 0.000 0.654 307 V HN 0.406 nan 8.190 nan 0.000 0.451 308 K N 0.060 120.324 120.400 -0.226 0.000 2.519 308 K HA -0.095 4.229 4.320 0.007 0.000 0.196 308 K C 1.331 177.754 176.600 -0.295 0.000 1.041 308 K CA 0.660 56.791 56.287 -0.260 0.000 0.954 308 K CB -0.004 32.309 32.500 -0.311 0.000 0.774 308 K HN 0.532 nan 8.250 nan 0.000 0.480 309 Q N 0.029 119.647 119.800 -0.303 0.000 2.172 309 Q HA 0.138 4.482 4.340 0.007 0.000 0.217 309 Q C -0.457 175.544 176.000 0.000 0.000 0.832 309 Q CA -0.107 55.589 55.803 -0.179 0.000 1.010 309 Q CB 0.786 29.404 28.738 -0.200 0.000 1.133 309 Q HN 0.151 nan 8.270 nan 0.000 0.489 310 R N 0.479 120.968 120.500 -0.019 0.000 3.627 310 R HA -0.257 4.088 4.340 0.007 0.000 0.281 310 R C 0.999 177.348 176.300 0.082 0.000 1.140 310 R CA 0.427 56.545 56.100 0.029 0.000 0.761 310 R CB -2.506 27.813 30.300 0.033 0.000 1.181 310 R HN 0.589 nan 8.270 nan 0.000 0.472 311 G N -0.329 108.520 108.800 0.081 0.000 2.651 311 G HA2 -0.410 3.554 3.960 0.007 0.000 0.315 311 G HA3 -0.410 3.554 3.960 0.007 0.000 0.315 311 G C 0.716 175.706 174.900 0.151 0.000 1.258 311 G CA 0.570 45.729 45.100 0.099 0.000 1.002 311 G HN 0.408 nan 8.290 nan 0.000 0.551 312 W N 1.252 122.653 121.300 0.168 0.000 2.525 312 W HA 0.121 4.785 4.660 0.006 0.000 0.259 312 W C 2.429 178.991 176.519 0.071 0.000 1.253 312 W CA 0.763 58.168 57.345 0.101 0.000 1.262 312 W CB 0.029 29.530 29.460 0.068 0.000 1.122 312 W HN 0.441 nan 8.180 nan 0.000 0.607 313 D N -0.759 119.792 120.400 0.252 0.000 2.117 313 D HA -0.122 4.522 4.640 0.007 0.000 0.198 313 D C 2.396 178.738 176.300 0.070 0.000 0.982 313 D CA 1.724 55.812 54.000 0.147 0.000 0.828 313 D CB -1.102 39.761 40.800 0.107 0.000 0.967 313 D HN 0.216 nan 8.370 nan 0.000 0.464 314 G N 0.345 109.180 108.800 0.059 0.000 2.418 314 G HA2 -0.287 3.677 3.960 0.007 0.000 0.217 314 G HA3 -0.287 3.677 3.960 0.007 0.000 0.217 314 G C 1.489 176.193 174.900 -0.327 0.000 1.158 314 G CA 0.440 45.552 45.100 0.021 0.000 0.771 314 G HN 0.234 nan 8.290 nan 0.000 0.545 315 F N 1.600 120.938 119.950 -1.021 0.000 2.087 315 F HA -0.195 4.337 4.527 0.007 0.000 0.299 315 F C 2.646 178.300 175.800 -0.244 0.000 1.100 315 F CA 1.885 59.133 58.000 -1.254 0.000 1.226 315 F CB -0.444 38.021 39.000 -0.892 0.000 0.983 315 F HN 0.018 nan 8.300 nan 0.000 0.479 316 V N 0.264 120.100 119.914 -0.129 0.000 2.427 316 V HA -0.256 3.868 4.120 0.007 0.000 0.248 316 V C 2.128 178.192 176.094 -0.051 0.000 1.051 316 V CA 2.256 64.509 62.300 -0.078 0.000 1.048 316 V CB -0.715 31.153 31.823 0.074 0.000 0.666 316 V HN 0.375 nan 8.190 nan 0.000 0.456 317 E N -0.686 119.483 120.200 -0.051 0.000 2.158 317 E HA -0.122 4.232 4.350 0.007 0.000 0.191 317 E C 1.967 178.540 176.600 -0.045 0.000 0.982 317 E CA 0.892 57.271 56.400 -0.034 0.000 0.823 317 E CB -0.183 29.501 29.700 -0.027 0.000 0.766 317 E HN 0.562 nan 8.360 nan 0.000 0.468 318 F N 0.589 120.375 119.950 -0.273 0.000 2.069 318 F HA -0.171 4.360 4.527 0.007 0.000 0.298 318 F C 1.396 176.911 175.800 -0.474 0.000 1.113 318 F CA 1.466 59.231 58.000 -0.392 0.000 1.214 318 F CB -0.121 38.544 39.000 -0.559 0.000 0.978 318 F HN -0.077 nan 8.300 nan 0.000 0.474 319 F N -1.276 118.515 119.950 -0.264 0.000 2.773 319 F HA 0.084 4.615 4.527 0.007 0.000 0.304 319 F C 0.565 176.238 175.800 -0.211 0.000 1.129 319 F CA -0.014 57.797 58.000 -0.314 0.000 1.378 319 F CB -1.127 37.656 39.000 -0.362 0.000 1.095 319 F HN -0.078 nan 8.300 nan 0.000 0.565 320 H N 0.987 119.986 119.070 -0.118 0.000 3.191 320 H HA 0.374 4.934 4.556 0.007 0.000 0.261 320 H C -0.120 175.149 175.328 -0.099 0.000 1.013 320 H CA 0.391 56.386 56.048 -0.088 0.000 1.457 320 H CB 0.112 29.825 29.762 -0.081 0.000 1.535 320 H HN 0.033 nan 8.280 nan 0.000 0.518 321 V N 0.000 119.756 119.914 -0.263 0.000 2.409 321 V HA 0.000 4.124 4.120 0.007 0.000 0.244 321 V CA 0.000 62.195 62.300 -0.176 0.000 1.235 321 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556