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 2oa2_1_A DATA FIRST_RESID 158 DATA SEQUENCE VTDHGPRPFV VNIEDETKRN RAFRRALWTG DHLQVTLXSI QVGEDIGLEI DATA SEQUENCE HPHLDQFLRV EEGRGLVQXG HRQDNLHFQE EVFDDYAILI PAGTWHNVRN DATA SEQUENCE TGNRPLKLYS IYAPPQHPHG TVHETKAIAX AA 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 158 V HA 0.000 nan 4.120 nan 0.000 0.244 158 V C 0.000 176.162 176.094 0.113 0.000 1.182 158 V CA 0.000 62.392 62.300 0.153 0.000 1.235 158 V CB 0.000 31.894 31.823 0.119 0.000 1.184 159 T N -0.431 114.198 114.554 0.125 0.000 2.938 159 T HA 0.627 4.978 4.350 0.002 0.000 0.285 159 T C -0.504 174.177 174.700 -0.031 0.000 1.028 159 T CA -0.673 61.417 62.100 -0.016 0.000 1.005 159 T CB 2.128 70.925 68.868 -0.119 0.000 1.157 159 T HN 0.502 nan 8.240 nan 0.000 0.550 160 D N -0.340 119.968 120.400 -0.153 0.000 2.325 160 D HA 0.152 4.793 4.640 0.002 0.000 0.251 160 D C 0.097 176.211 176.300 -0.310 0.000 1.196 160 D CA -0.070 53.778 54.000 -0.253 0.000 0.866 160 D CB 0.513 40.974 40.800 -0.566 0.000 1.101 160 D HN 0.630 nan 8.370 nan 0.000 0.476 161 H N 1.391 120.251 119.070 -0.349 0.000 2.539 161 H HA 0.283 4.840 4.556 0.001 0.000 0.269 161 H C 1.168 176.246 175.328 -0.417 0.000 0.980 161 H CA 0.088 55.888 56.048 -0.412 0.000 1.152 161 H CB 0.518 29.696 29.762 -0.974 0.000 1.407 161 H HN 0.384 nan 8.280 nan 0.000 0.564 162 G N 1.547 109.980 108.800 -0.612 0.000 2.491 162 G HA2 0.161 4.122 3.960 0.002 0.000 0.242 162 G HA3 0.161 4.122 3.960 0.002 0.000 0.242 162 G C -1.795 172.858 174.900 -0.412 0.000 1.266 162 G CA -1.030 43.389 45.100 -1.135 0.000 0.844 162 G HN 0.133 nan 8.290 nan 0.000 0.571 163 P HA 0.203 nan 4.420 nan 0.000 0.241 163 P C -0.034 177.302 177.300 0.060 0.000 1.783 163 P CA -0.517 62.294 63.100 -0.481 0.000 1.052 163 P CB 0.367 31.906 31.700 -0.269 0.000 1.594 164 R N 1.289 121.894 120.500 0.174 0.000 2.539 164 R HA 0.313 4.653 4.340 0.002 0.000 0.275 164 R C -2.258 174.354 176.300 0.520 0.000 1.077 164 R CA -2.114 54.169 56.100 0.305 0.000 1.097 164 R CB -0.711 29.729 30.300 0.234 0.000 1.018 164 R HN 0.134 nan 8.270 nan 0.000 0.483 165 P HA -0.019 nan 4.420 nan 0.000 0.261 165 P C -0.876 176.623 177.300 0.331 0.000 1.183 165 P CA 0.552 63.807 63.100 0.259 0.000 0.761 165 P CB 0.170 31.964 31.700 0.157 0.000 0.785 166 F N 4.031 123.996 119.950 0.025 0.000 2.615 166 F HA 0.480 5.007 4.527 0.001 0.000 0.312 166 F C -1.771 173.956 175.800 -0.121 0.000 1.119 166 F CA -0.950 57.040 58.000 -0.016 0.000 0.979 166 F CB 1.457 40.490 39.000 0.056 0.000 1.266 166 F HN 0.009 nan 8.300 nan 0.000 0.444 167 V N 6.224 125.834 119.914 -0.507 0.000 2.604 167 V HA 0.848 4.969 4.120 0.002 0.000 0.305 167 V C -1.188 174.371 176.094 -0.891 0.000 1.043 167 V CA -0.853 61.099 62.300 -0.579 0.000 0.888 167 V CB 1.747 33.405 31.823 -0.276 0.000 0.995 167 V HN 0.739 nan 8.190 nan 0.000 0.429 168 V N 3.872 123.326 119.914 -0.767 0.000 3.012 168 V HA 0.521 4.642 4.120 0.002 0.000 0.307 168 V C -0.764 175.124 176.094 -0.344 0.000 1.166 168 V CA -0.745 61.177 62.300 -0.631 0.000 0.974 168 V CB 2.536 33.858 31.823 -0.836 0.000 1.040 168 V HN 0.908 nan 8.190 nan 0.000 0.428 169 N N 4.878 123.447 118.700 -0.219 0.000 2.466 169 N HA 0.133 4.874 4.740 0.002 0.000 0.263 169 N C 0.728 176.165 175.510 -0.123 0.000 1.178 169 N CA 0.314 53.281 53.050 -0.140 0.000 0.983 169 N CB 0.539 38.974 38.487 -0.087 0.000 1.331 169 N HN 0.828 nan 8.380 nan 0.000 0.500 170 I N 1.699 122.176 120.570 -0.155 0.000 2.546 170 I HA -0.125 4.046 4.170 0.002 0.000 0.255 170 I C 2.104 178.192 176.117 -0.048 0.000 1.163 170 I CA 0.677 61.877 61.300 -0.167 0.000 1.457 170 I CB 0.147 37.932 38.000 -0.358 0.000 1.092 170 I HN 0.534 nan 8.210 nan 0.000 0.434 171 E N 0.968 121.168 120.200 -0.001 0.000 2.058 171 E HA -0.332 4.019 4.350 0.002 0.000 0.194 171 E C 1.574 178.198 176.600 0.039 0.000 0.997 171 E CA 2.204 58.637 56.400 0.055 0.000 0.801 171 E CB -0.139 29.587 29.700 0.043 0.000 0.746 171 E HN 0.546 nan 8.360 nan 0.000 0.450 172 D N -0.157 120.249 120.400 0.011 0.000 2.123 172 D HA -0.135 4.506 4.640 0.002 0.000 0.200 172 D C 1.865 178.177 176.300 0.020 0.000 0.976 172 D CA 1.032 55.040 54.000 0.013 0.000 0.831 172 D CB 0.085 40.885 40.800 -0.000 0.000 0.974 172 D HN 0.099 nan 8.370 nan 0.000 0.469 173 E N -0.310 119.896 120.200 0.009 0.000 2.110 173 E HA -0.108 4.242 4.350 0.002 0.000 0.193 173 E C 2.200 178.827 176.600 0.046 0.000 0.988 173 E CA 1.045 57.461 56.400 0.026 0.000 0.804 173 E CB -0.581 29.131 29.700 0.021 0.000 0.745 173 E HN 0.343 nan 8.360 nan 0.000 0.458 174 T N 1.516 116.106 114.554 0.059 0.000 2.777 174 T HA -0.102 4.249 4.350 0.002 0.000 0.266 174 T C 1.864 176.609 174.700 0.075 0.000 1.040 174 T CA 1.274 63.432 62.100 0.097 0.000 1.141 174 T CB -0.043 68.934 68.868 0.182 0.000 0.868 174 T HN 0.138 nan 8.240 nan 0.000 0.444 175 K N 0.572 121.011 120.400 0.064 0.000 2.155 175 K HA 0.067 4.388 4.320 0.002 0.000 0.203 175 K C 2.559 179.185 176.600 0.044 0.000 1.052 175 K CA 0.802 57.120 56.287 0.051 0.000 0.948 175 K CB -0.026 32.502 32.500 0.045 0.000 0.728 175 K HN 0.193 nan 8.250 nan 0.000 0.448 176 R N 0.841 121.366 120.500 0.042 0.000 2.153 176 R HA -0.016 4.325 4.340 0.002 0.000 0.218 176 R C 0.721 177.047 176.300 0.043 0.000 1.072 176 R CA 0.160 56.283 56.100 0.039 0.000 0.990 176 R CB -0.261 30.060 30.300 0.036 0.000 0.889 176 R HN 0.128 nan 8.270 nan 0.000 0.452 177 N N 1.251 119.980 118.700 0.047 0.000 2.458 177 N HA -0.068 4.672 4.740 0.002 0.000 0.258 177 N C 0.343 175.883 175.510 0.049 0.000 1.219 177 N CA 0.428 53.508 53.050 0.049 0.000 0.902 177 N CB 0.658 39.176 38.487 0.052 0.000 1.076 177 N HN 0.001 nan 8.380 nan 0.000 0.455 178 R N 1.847 122.379 120.500 0.053 0.000 2.404 178 R HA 0.303 4.643 4.340 0.002 0.000 0.237 178 R C -0.021 176.326 176.300 0.079 0.000 0.907 178 R CA -0.329 55.807 56.100 0.060 0.000 1.063 178 R CB 0.473 30.805 30.300 0.054 0.000 1.134 178 R HN 0.532 nan 8.270 nan 0.000 0.529 179 A N 0.858 123.726 122.820 0.080 0.000 2.425 179 A HA 0.070 4.391 4.320 0.002 0.000 0.249 179 A C 0.631 178.301 177.584 0.143 0.000 1.084 179 A CA -0.376 51.731 52.037 0.115 0.000 0.781 179 A CB 0.078 19.133 19.000 0.092 0.000 1.019 179 A HN 0.304 nan 8.150 nan 0.000 0.490 180 F N 1.678 121.664 119.950 0.060 0.000 2.091 180 F HA -0.102 4.425 4.527 0.001 0.000 0.299 180 F C 1.215 177.061 175.800 0.077 0.000 1.103 180 F CA 2.360 60.402 58.000 0.071 0.000 1.228 180 F CB 0.126 39.174 39.000 0.081 0.000 0.984 180 F HN 0.609 nan 8.300 nan 0.000 0.477 181 R N 0.354 120.934 120.500 0.133 0.000 2.522 181 R HA 0.396 4.736 4.340 0.002 0.000 0.283 181 R C -1.471 174.807 176.300 -0.037 0.000 1.074 181 R CA -0.790 55.298 56.100 -0.020 0.000 0.925 181 R CB 1.340 31.648 30.300 0.013 0.000 1.205 181 R HN 0.172 nan 8.270 nan 0.000 0.436 182 R N 3.257 123.731 120.500 -0.045 0.000 2.502 182 R HA 0.457 4.798 4.340 0.002 0.000 0.298 182 R C -1.313 174.968 176.300 -0.032 0.000 1.018 182 R CA -0.435 55.639 56.100 -0.042 0.000 0.899 182 R CB 1.884 32.187 30.300 0.006 0.000 1.181 182 R HN 0.719 nan 8.270 nan 0.000 0.444 183 A N 4.421 127.196 122.820 -0.076 0.000 2.492 183 A HA 0.092 4.413 4.320 0.002 0.000 0.254 183 A C 0.499 178.075 177.584 -0.015 0.000 1.091 183 A CA -0.276 51.733 52.037 -0.047 0.000 0.768 183 A CB 0.430 19.356 19.000 -0.123 0.000 1.028 183 A HN 0.794 nan 8.150 nan 0.000 0.498 184 L N 2.288 123.554 121.223 0.071 0.000 2.316 184 L HA 0.452 4.793 4.340 0.002 0.000 0.207 184 L C 0.021 177.016 176.870 0.208 0.000 1.070 184 L CA 0.773 55.700 54.840 0.145 0.000 0.820 184 L CB 0.109 42.282 42.059 0.190 0.000 0.992 184 L HN 0.769 nan 8.230 nan 0.000 0.466 185 W N -0.332 120.951 121.300 -0.029 0.000 3.423 185 W HA 0.428 5.089 4.660 0.001 0.000 0.330 185 W C -1.341 175.157 176.519 -0.035 0.000 1.102 185 W CA -0.491 56.826 57.345 -0.047 0.000 1.261 185 W CB 1.257 30.751 29.460 0.057 0.000 1.283 185 W HN -0.296 nan 8.180 nan 0.000 0.447 186 T N 4.618 118.923 114.554 -0.416 0.000 2.788 186 T HA 0.600 4.951 4.350 0.002 0.000 0.296 186 T C 0.372 174.666 174.700 -0.677 0.000 1.009 186 T CA -0.313 61.586 62.100 -0.336 0.000 0.949 186 T CB 1.128 69.843 68.868 -0.255 0.000 0.946 186 T HN 0.517 nan 8.240 nan 0.000 0.453 187 G N 1.225 109.675 108.800 -0.583 0.000 2.642 187 G HA2 0.375 4.336 3.960 0.002 0.000 0.291 187 G HA3 0.375 4.336 3.960 0.002 0.000 0.291 187 G C 0.306 175.081 174.900 -0.207 0.000 1.345 187 G CA -0.557 44.224 45.100 -0.531 0.000 1.043 187 G HN 0.487 nan 8.290 nan 0.000 0.528 188 D N -1.157 119.124 120.400 -0.199 0.000 2.224 188 D HA 0.007 4.648 4.640 0.002 0.000 0.205 188 D C 1.540 177.545 176.300 -0.493 0.000 0.965 188 D CA 1.092 54.862 54.000 -0.383 0.000 0.852 188 D CB 0.195 40.665 40.800 -0.550 0.000 0.947 188 D HN 0.445 nan 8.370 nan 0.000 0.494 189 H N -1.448 117.681 119.070 0.099 0.000 3.091 189 H HA 0.245 4.802 4.556 0.001 0.000 0.249 189 H C 0.428 175.837 175.328 0.135 0.000 0.985 189 H CA 0.002 56.111 56.048 0.101 0.000 1.177 189 H CB 1.307 31.125 29.762 0.094 0.000 1.456 189 H HN 0.062 nan 8.280 nan 0.000 0.467 190 L N -0.519 120.890 121.223 0.310 0.000 2.415 190 L HA 0.592 4.933 4.340 0.002 0.000 0.256 190 L C -0.803 176.284 176.870 0.362 0.000 1.010 190 L CA -1.030 53.987 54.840 0.297 0.000 0.826 190 L CB 2.782 44.993 42.059 0.253 0.000 1.405 190 L HN -0.081 nan 8.230 nan 0.000 0.410 191 Q N 1.211 121.209 119.800 0.329 0.000 2.305 191 Q HA 0.767 5.108 4.340 0.002 0.000 0.271 191 Q C -1.996 174.228 176.000 0.373 0.000 1.046 191 Q CA -0.826 55.181 55.803 0.340 0.000 0.798 191 Q CB 2.634 31.514 28.738 0.236 0.000 1.286 191 Q HN 0.737 nan 8.270 nan 0.000 0.435 192 V N 3.325 123.454 119.914 0.357 0.000 2.398 192 V HA 0.554 4.675 4.120 0.002 0.000 0.286 192 V C 0.068 176.313 176.094 0.252 0.000 1.026 192 V CA -0.382 62.092 62.300 0.290 0.000 0.868 192 V CB 1.235 33.192 31.823 0.223 0.000 0.982 192 V HN 0.934 nan 8.190 nan 0.000 0.443 193 T N 3.325 118.030 114.554 0.251 0.000 2.924 193 T HA 0.838 5.189 4.350 0.002 0.000 0.291 193 T C -0.576 174.217 174.700 0.154 0.000 1.045 193 T CA -0.733 61.474 62.100 0.178 0.000 1.015 193 T CB 1.714 70.700 68.868 0.196 0.000 1.103 193 T HN 0.312 nan 8.240 nan 0.000 0.496 197 I N 4.972 125.565 120.570 0.038 0.000 2.339 197 I HA 0.425 4.596 4.170 0.002 0.000 0.290 197 I C 0.563 176.739 176.117 0.098 0.000 0.994 197 I CA -0.611 60.749 61.300 0.101 0.000 1.191 197 I CB 1.468 39.502 38.000 0.056 0.000 1.343 197 I HN 0.648 nan 8.210 nan 0.000 0.458 198 Q N 3.719 123.596 119.800 0.127 0.000 2.454 198 Q HA 0.220 4.561 4.340 0.002 0.000 0.247 198 Q C -0.086 175.950 176.000 0.060 0.000 1.028 198 Q CA -0.492 55.361 55.803 0.083 0.000 0.910 198 Q CB 1.079 29.864 28.738 0.078 0.000 1.276 198 Q HN 0.343 nan 8.270 nan 0.000 0.489 199 V N 1.389 121.329 119.914 0.043 0.000 2.644 199 V HA 0.116 4.237 4.120 0.002 0.000 0.305 199 V C 1.536 177.648 176.094 0.031 0.000 1.053 199 V CA 1.872 64.191 62.300 0.032 0.000 1.186 199 V CB -0.150 31.688 31.823 0.026 0.000 0.895 199 V HN 1.058 nan 8.190 nan 0.000 0.490 200 G N 3.290 112.106 108.800 0.026 0.000 2.205 200 G HA2 -0.264 3.697 3.960 0.002 0.000 0.261 200 G HA3 -0.264 3.697 3.960 0.002 0.000 0.261 200 G C 0.212 175.131 174.900 0.031 0.000 0.980 200 G CA 0.466 45.580 45.100 0.023 0.000 0.632 200 G HN 0.826 nan 8.290 nan 0.000 0.533 201 E N 0.958 121.187 120.200 0.048 0.000 2.232 201 E HA 0.540 4.891 4.350 0.002 0.000 0.265 201 E C -0.654 175.999 176.600 0.087 0.000 1.001 201 E CA -0.403 56.039 56.400 0.070 0.000 0.870 201 E CB 0.971 30.730 29.700 0.099 0.000 1.175 201 E HN 0.294 nan 8.360 nan 0.000 0.407 202 D N 2.229 122.696 120.400 0.111 0.000 2.490 202 D HA 0.161 4.802 4.640 0.002 0.000 0.232 202 D C 0.940 177.372 176.300 0.221 0.000 1.053 202 D CA -0.625 53.448 54.000 0.123 0.000 0.914 202 D CB 0.771 41.618 40.800 0.079 0.000 1.431 202 D HN 0.512 nan 8.370 nan 0.000 0.483 203 I N 0.249 120.947 120.570 0.213 0.000 2.286 203 I HA 0.084 4.255 4.170 0.002 0.000 0.248 203 I C 1.239 177.530 176.117 0.290 0.000 1.115 203 I CA 1.534 63.023 61.300 0.315 0.000 1.392 203 I CB -0.562 37.552 38.000 0.190 0.000 1.065 203 I HN 0.812 nan 8.210 nan 0.000 0.418 204 G N 1.400 110.297 108.800 0.162 0.000 3.069 204 G HA2 -0.095 3.866 3.960 0.002 0.000 0.686 204 G HA3 -0.095 3.866 3.960 0.002 0.000 0.686 204 G C -0.932 174.003 174.900 0.058 0.000 1.161 204 G CA -1.003 44.159 45.100 0.103 0.000 0.804 204 G HN 0.065 nan 8.290 nan 0.000 0.608 205 L N 1.212 122.455 121.223 0.033 0.000 2.513 205 L HA 0.635 4.976 4.340 0.002 0.000 0.272 205 L C 0.531 177.393 176.870 -0.015 0.000 1.187 205 L CA 0.854 55.702 54.840 0.013 0.000 0.895 205 L CB 0.278 42.368 42.059 0.052 0.000 1.147 205 L HN 0.703 nan 8.230 nan 0.000 0.483 206 E N 4.329 124.383 120.200 -0.244 0.000 2.429 206 E HA 0.615 4.966 4.350 0.002 0.000 0.276 206 E C -1.450 174.710 176.600 -0.732 0.000 0.953 206 E CA -0.796 55.331 56.400 -0.454 0.000 0.787 206 E CB 2.636 32.052 29.700 -0.473 0.000 1.307 206 E HN 0.620 nan 8.360 nan 0.000 0.458 207 I N 0.843 120.923 120.570 -0.817 0.000 2.607 207 I HA 0.350 4.521 4.170 0.002 0.000 0.290 207 I C -1.736 173.981 176.117 -0.668 0.000 1.129 207 I CA -0.453 60.358 61.300 -0.815 0.000 1.042 207 I CB 1.350 38.404 38.000 -1.576 0.000 1.242 207 I HN 0.638 nan 8.210 nan 0.000 0.421 208 H N 7.678 126.705 119.070 -0.070 0.000 2.791 208 H HA 0.331 4.888 4.556 0.001 0.000 0.272 208 H C -1.982 173.294 175.328 -0.086 0.000 1.188 208 H CA -1.560 54.472 56.048 -0.027 0.000 1.436 208 H CB 0.999 30.816 29.762 0.091 0.000 1.467 208 H HN 0.394 nan 8.280 nan 0.000 0.500 209 P HA -0.162 nan 4.420 nan 0.000 0.230 209 P C 0.667 177.831 177.300 -0.227 0.000 1.158 209 P CA 1.254 64.227 63.100 -0.213 0.000 0.769 209 P CB 0.551 32.042 31.700 -0.348 0.000 0.807 210 H N -0.841 118.256 119.070 0.045 0.000 2.652 210 H HA 0.277 4.833 4.556 0.001 0.000 0.274 210 H C 0.758 176.110 175.328 0.039 0.000 1.021 210 H CA 0.052 56.120 56.048 0.033 0.000 1.187 210 H CB 0.507 30.282 29.762 0.021 0.000 1.505 210 H HN 0.166 nan 8.280 nan 0.000 0.530 211 L N -1.770 119.543 121.223 0.150 0.000 2.424 211 L HA 0.573 4.914 4.340 0.002 0.000 0.258 211 L C -1.010 175.914 176.870 0.091 0.000 0.995 211 L CA -1.108 53.802 54.840 0.118 0.000 0.821 211 L CB 2.005 44.128 42.059 0.107 0.000 1.383 211 L HN -0.349 nan 8.230 nan 0.000 0.410 212 D N 0.852 121.295 120.400 0.072 0.000 2.229 212 D HA 0.607 5.248 4.640 0.002 0.000 0.249 212 D C -0.884 175.432 176.300 0.027 0.000 1.027 212 D CA -0.004 54.018 54.000 0.036 0.000 0.923 212 D CB 1.705 42.526 40.800 0.034 0.000 1.174 212 D HN 0.681 nan 8.370 nan 0.000 0.443 213 Q N 0.442 120.219 119.800 -0.038 0.000 2.372 213 Q HA 0.496 4.837 4.340 0.002 0.000 0.273 213 Q C -1.307 174.672 176.000 -0.036 0.000 1.078 213 Q CA -0.860 54.881 55.803 -0.103 0.000 0.806 213 Q CB 2.691 31.274 28.738 -0.259 0.000 1.332 213 Q HN 0.399 nan 8.270 nan 0.000 0.435 214 F N 3.238 123.090 119.950 -0.162 0.000 2.467 214 F HA 0.612 5.141 4.527 0.002 0.000 0.336 214 F C -1.735 173.965 175.800 -0.167 0.000 1.123 214 F CA -0.707 57.215 58.000 -0.130 0.000 0.964 214 F CB 0.794 39.754 39.000 -0.067 0.000 1.136 214 F HN 0.369 nan 8.300 nan 0.000 0.447 215 L N 5.764 126.569 121.223 -0.696 0.000 2.362 215 L HA 0.638 4.979 4.340 0.002 0.000 0.271 215 L C -0.917 175.410 176.870 -0.904 0.000 1.002 215 L CA -1.216 53.269 54.840 -0.592 0.000 0.818 215 L CB 2.061 43.901 42.059 -0.364 0.000 1.298 215 L HN 0.551 nan 8.230 nan 0.000 0.420 216 R N 1.858 121.871 120.500 -0.811 0.000 2.439 216 R HA 0.533 4.874 4.340 0.002 0.000 0.310 216 R C -1.586 174.438 176.300 -0.461 0.000 0.955 216 R CA -0.483 55.179 56.100 -0.731 0.000 0.853 216 R CB 1.686 31.379 30.300 -1.011 0.000 1.171 216 R HN 0.384 nan 8.270 nan 0.000 0.449 217 V N 5.631 125.402 119.914 -0.239 0.000 2.432 217 V HA 0.178 4.299 4.120 0.002 0.000 0.271 217 V C 0.734 176.803 176.094 -0.042 0.000 1.046 217 V CA -0.130 62.099 62.300 -0.119 0.000 0.945 217 V CB 1.408 33.183 31.823 -0.081 0.000 0.992 217 V HN 0.848 nan 8.190 nan 0.000 0.471 218 E N 3.101 123.298 120.200 -0.006 0.000 2.307 218 E HA 0.137 4.488 4.350 0.002 0.000 0.195 218 E C 0.535 177.165 176.600 0.051 0.000 0.975 218 E CA 0.329 56.762 56.400 0.054 0.000 0.878 218 E CB 0.990 30.752 29.700 0.104 0.000 0.845 218 E HN 0.825 nan 8.360 nan 0.000 0.488 219 E N -1.017 119.203 120.200 0.033 0.000 2.354 219 E HA 0.446 4.797 4.350 0.002 0.000 0.283 219 E C -0.537 176.077 176.600 0.022 0.000 0.938 219 E CA -0.021 56.401 56.400 0.035 0.000 0.777 219 E CB 1.494 31.216 29.700 0.037 0.000 1.222 219 E HN 0.119 nan 8.360 nan 0.000 0.423 220 G N 1.124 109.944 108.800 0.033 0.000 2.466 220 G HA2 -0.015 3.946 3.960 0.002 0.000 0.316 220 G HA3 -0.015 3.946 3.960 0.002 0.000 0.316 220 G C -1.322 173.593 174.900 0.026 0.000 1.270 220 G CA -0.531 44.584 45.100 0.026 0.000 0.982 220 G HN 0.552 nan 8.290 nan 0.000 0.506 221 R N -0.969 119.526 120.500 -0.008 0.000 2.628 221 R HA 0.890 5.231 4.340 0.002 0.000 0.288 221 R C 0.508 176.715 176.300 -0.156 0.000 0.980 221 R CA -0.084 55.967 56.100 -0.081 0.000 0.891 221 R CB 1.240 31.568 30.300 0.047 0.000 1.188 221 R HN 2.260 nan 8.270 nan 0.000 0.450 222 G N 0.213 108.837 108.800 -0.294 0.000 2.727 222 G HA2 0.675 4.635 3.960 0.002 0.000 0.289 222 G HA3 0.675 4.635 3.960 0.002 0.000 0.289 222 G C -1.899 172.851 174.900 -0.250 0.000 1.418 222 G CA -0.624 44.352 45.100 -0.207 0.000 0.818 222 G HN 0.527 nan 8.290 nan 0.000 0.486 223 L N 0.643 121.782 121.223 -0.141 0.000 2.376 223 L HA 0.754 5.095 4.340 0.002 0.000 0.275 223 L C -0.714 176.130 176.870 -0.043 0.000 0.987 223 L CA -0.942 53.834 54.840 -0.105 0.000 0.828 223 L CB 1.700 43.721 42.059 -0.064 0.000 1.249 223 L HN 0.476 nan 8.230 nan 0.000 0.409 224 V N 5.930 125.837 119.914 -0.010 0.000 2.472 224 V HA 0.618 4.739 4.120 0.002 0.000 0.290 224 V C -0.353 175.830 176.094 0.149 0.000 1.037 224 V CA -0.073 62.272 62.300 0.075 0.000 0.908 224 V CB 1.671 33.555 31.823 0.103 0.000 0.985 224 V HN 0.985 nan 8.190 nan 0.000 0.454 228 H N -0.078 119.076 119.070 0.139 0.000 2.395 228 H HA 0.185 4.742 4.556 0.002 0.000 0.299 228 H C 0.485 175.995 175.328 0.303 0.000 1.070 228 H CA 0.784 56.966 56.048 0.223 0.000 1.356 228 H CB 0.342 30.226 29.762 0.203 0.000 1.401 228 H HN 0.271 nan 8.280 nan 0.000 0.524 229 R N 0.836 121.205 120.500 -0.219 0.000 2.711 229 R HA 0.086 4.427 4.340 0.002 0.000 0.284 229 R C 1.028 176.997 176.300 -0.552 0.000 0.968 229 R CA -0.434 55.435 56.100 -0.385 0.000 0.924 229 R CB 1.750 31.822 30.300 -0.381 0.000 1.162 229 R HN 0.268 nan 8.270 nan 0.000 0.465 230 Q N 1.151 120.247 119.800 -1.174 0.000 2.135 230 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 230 Q C 0.472 176.103 176.000 -0.615 0.000 0.981 230 Q CA 2.237 57.211 55.803 -1.381 0.000 0.856 230 Q CB 0.186 27.868 28.738 -1.760 0.000 0.902 230 Q HN 0.614 nan 8.270 nan 0.000 0.425 231 D N -1.166 118.977 120.400 -0.428 0.000 2.328 231 D HA -0.031 4.610 4.640 0.002 0.000 0.221 231 D C -0.266 175.946 176.300 -0.147 0.000 1.072 231 D CA 0.087 53.940 54.000 -0.245 0.000 0.850 231 D CB -0.024 40.661 40.800 -0.192 0.000 0.922 231 D HN 0.014 nan 8.370 nan 0.000 0.516 232 N N 0.672 119.291 118.700 -0.135 0.000 2.710 232 N HA 0.142 4.883 4.740 0.002 0.000 0.244 232 N C -1.309 174.191 175.510 -0.017 0.000 1.321 232 N CA -0.371 52.668 53.050 -0.018 0.000 0.758 232 N CB 0.304 38.836 38.487 0.074 0.000 1.284 232 N HN 0.016 nan 8.380 nan 0.000 0.530 233 L N 3.510 124.704 121.223 -0.047 0.000 2.423 233 L HA 0.234 4.575 4.340 0.002 0.000 0.249 233 L C 1.104 177.951 176.870 -0.039 0.000 1.276 233 L CA -0.395 54.403 54.840 -0.071 0.000 1.199 233 L CB -0.488 41.558 42.059 -0.022 0.000 1.407 233 L HN 0.533 nan 8.230 nan 0.000 0.410 234 H N -0.647 118.490 119.070 0.110 0.000 2.547 234 H HA -0.023 4.534 4.556 0.001 0.000 0.272 234 H C 0.314 175.720 175.328 0.130 0.000 0.989 234 H CA -0.290 55.816 56.048 0.097 0.000 1.214 234 H CB -0.229 29.586 29.762 0.087 0.000 1.389 234 H HN 0.365 nan 8.280 nan 0.000 0.577 235 F N 3.187 123.066 119.950 -0.119 0.000 2.421 235 F HA 0.314 4.842 4.527 0.002 0.000 0.358 235 F C -0.670 175.126 175.800 -0.007 0.000 1.115 235 F CA -0.650 57.353 58.000 0.005 0.000 1.160 235 F CB 0.597 39.578 39.000 -0.030 0.000 1.123 235 F HN 0.123 nan 8.300 nan 0.000 0.508 236 Q N 6.765 126.435 119.800 -0.217 0.000 2.295 236 Q HA 0.326 4.667 4.340 0.002 0.000 0.259 236 Q C -1.286 174.559 176.000 -0.259 0.000 0.966 236 Q CA -0.528 55.207 55.803 -0.113 0.000 0.763 236 Q CB 2.435 31.141 28.738 -0.052 0.000 1.283 236 Q HN 0.720 nan 8.270 nan 0.000 0.445 237 E N 1.450 121.535 120.200 -0.191 0.000 2.331 237 E HA 0.293 4.644 4.350 0.002 0.000 0.275 237 E C -0.951 175.574 176.600 -0.125 0.000 0.895 237 E CA -0.614 55.678 56.400 -0.181 0.000 0.753 237 E CB 2.450 32.015 29.700 -0.224 0.000 1.216 237 E HN 0.369 nan 8.360 nan 0.000 0.434 238 E N 1.153 121.251 120.200 -0.170 0.000 2.366 238 E HA 0.283 4.634 4.350 0.002 0.000 0.266 238 E C -0.360 175.866 176.600 -0.623 0.000 1.051 238 E CA -0.349 55.814 56.400 -0.396 0.000 0.884 238 E CB 1.370 30.843 29.700 -0.378 0.000 1.006 238 E HN 0.246 nan 8.360 nan 0.000 0.417 239 V N -0.301 119.054 119.914 -0.933 0.000 2.876 239 V HA 0.707 4.828 4.120 0.002 0.000 0.312 239 V C -0.955 174.311 176.094 -1.380 0.000 1.085 239 V CA -0.853 60.859 62.300 -0.981 0.000 0.945 239 V CB 1.020 32.610 31.823 -0.390 0.000 1.017 239 V HN 0.518 nan 8.190 nan 0.000 0.428 240 F N -0.505 118.970 119.950 -0.793 0.000 2.706 240 F HA 0.598 5.125 4.527 0.000 0.000 0.328 240 F C -0.106 175.573 175.800 -0.202 0.000 1.123 240 F CA -1.108 56.617 58.000 -0.458 0.000 0.978 240 F CB 0.615 39.316 39.000 -0.498 0.000 1.404 240 F HN 0.609 nan 8.300 nan 0.000 0.497 241 D N 0.957 121.448 120.400 0.151 0.000 2.583 241 D HA 0.173 4.814 4.640 0.002 0.000 0.232 241 D C -0.331 176.124 176.300 0.258 0.000 1.128 241 D CA 1.220 55.307 54.000 0.145 0.000 0.859 241 D CB 0.086 40.953 40.800 0.112 0.000 1.169 241 D HN 0.514 nan 8.370 nan 0.000 0.481 242 D N -0.559 119.966 120.400 0.209 0.000 2.661 242 D HA -0.189 4.451 4.640 0.002 0.000 0.183 242 D C -0.568 175.856 176.300 0.207 0.000 0.935 242 D CA 0.742 54.859 54.000 0.195 0.000 1.004 242 D CB -1.350 39.561 40.800 0.184 0.000 1.053 242 D HN 0.380 nan 8.370 nan 0.000 0.459 243 Y N 0.864 121.157 120.300 -0.012 0.000 2.299 243 Y HA 0.628 5.180 4.550 0.003 0.000 0.326 243 Y C 0.940 176.741 175.900 -0.165 0.000 1.164 243 Y CA -0.470 57.600 58.100 -0.049 0.000 1.234 243 Y CB 1.207 39.645 38.460 -0.036 0.000 1.219 243 Y HN 0.038 nan 8.280 nan 0.000 0.497 244 A N 3.902 126.666 122.820 -0.093 0.000 2.337 244 A HA 0.851 5.172 4.320 0.002 0.000 0.331 244 A C -1.017 176.408 177.584 -0.265 0.000 1.137 244 A CA -0.725 51.100 52.037 -0.353 0.000 0.807 244 A CB 0.632 19.391 19.000 -0.401 0.000 1.250 244 A HN 0.705 nan 8.150 nan 0.000 0.468 245 I N 2.191 122.516 120.570 -0.408 0.000 2.436 245 I HA 0.306 4.477 4.170 0.002 0.000 0.289 245 I C -1.032 174.910 176.117 -0.291 0.000 1.010 245 I CA -0.574 60.575 61.300 -0.251 0.000 1.098 245 I CB 1.701 39.579 38.000 -0.203 0.000 1.266 245 I HN 0.326 nan 8.210 nan 0.000 0.434 246 L N 7.181 128.300 121.223 -0.174 0.000 2.296 246 L HA 0.549 4.890 4.340 0.002 0.000 0.286 246 L C -0.271 176.498 176.870 -0.168 0.000 1.023 246 L CA -0.325 54.447 54.840 -0.113 0.000 0.812 246 L CB 1.520 43.562 42.059 -0.029 0.000 1.223 246 L HN 0.545 nan 8.230 nan 0.000 0.421 247 I N 6.095 126.562 120.570 -0.171 0.000 2.502 247 I HA 0.249 4.420 4.170 0.002 0.000 0.276 247 I C -2.131 173.895 176.117 -0.153 0.000 1.057 247 I CA -1.620 59.541 61.300 -0.231 0.000 1.163 247 I CB 1.888 39.650 38.000 -0.397 0.000 1.288 247 I HN 0.298 nan 8.210 nan 0.000 0.479 248 P HA 0.135 nan 4.420 nan 0.000 0.274 248 P C -0.064 177.212 177.300 -0.040 0.000 1.231 248 P CA -0.236 62.831 63.100 -0.055 0.000 0.790 248 P CB 1.002 32.676 31.700 -0.043 0.000 0.951 249 A N 1.939 124.752 122.820 -0.011 0.000 2.587 249 A HA 0.343 4.664 4.320 0.002 0.000 0.235 249 A C 1.543 179.111 177.584 -0.026 0.000 1.044 249 A CA 0.972 53.008 52.037 -0.002 0.000 0.754 249 A CB -1.603 17.403 19.000 0.010 0.000 0.968 249 A HN 0.938 nan 8.150 nan 0.000 0.509 250 G N 1.753 110.518 108.800 -0.059 0.000 2.176 250 G HA2 -0.192 3.769 3.960 0.002 0.000 0.253 250 G HA3 -0.192 3.769 3.960 0.002 0.000 0.253 250 G C 0.382 175.250 174.900 -0.053 0.000 0.979 250 G CA 0.566 45.617 45.100 -0.082 0.000 0.641 250 G HN 1.253 nan 8.290 nan 0.000 0.530 251 T N 0.755 115.294 114.554 -0.025 0.000 2.767 251 T HA 0.458 4.809 4.350 0.002 0.000 0.288 251 T C 0.046 174.808 174.700 0.103 0.000 0.963 251 T CA -0.293 61.840 62.100 0.055 0.000 1.019 251 T CB 0.623 69.503 68.868 0.020 0.000 0.923 251 T HN 0.291 nan 8.240 nan 0.000 0.468 252 W N 5.341 126.679 121.300 0.063 0.000 2.210 252 W HA 0.280 4.941 4.660 0.001 0.000 0.330 252 W C 1.101 177.651 176.519 0.052 0.000 1.334 252 W CA -0.016 57.328 57.345 -0.003 0.000 1.227 252 W CB 0.384 29.802 29.460 -0.071 0.000 1.178 252 W HN 0.646 nan 8.180 nan 0.000 0.560 253 H N 1.006 120.178 119.070 0.169 0.000 3.046 253 H HA 0.524 5.081 4.556 0.001 0.000 0.361 253 H C -1.596 173.790 175.328 0.097 0.000 1.235 253 H CA -1.080 55.021 56.048 0.089 0.000 1.146 253 H CB 1.709 31.484 29.762 0.023 0.000 1.859 253 H HN 0.382 nan 8.280 nan 0.000 0.548 254 N N 0.488 119.274 118.700 0.143 0.000 2.494 254 N HA 0.454 5.195 4.740 0.002 0.000 0.270 254 N C -1.833 173.741 175.510 0.107 0.000 1.285 254 N CA -0.493 52.617 53.050 0.099 0.000 0.812 254 N CB 2.889 41.411 38.487 0.058 0.000 1.557 254 N HN 0.475 nan 8.380 nan 0.000 0.487 255 V N 2.348 122.314 119.914 0.087 0.000 2.525 255 V HA 0.564 4.685 4.120 0.002 0.000 0.299 255 V C -0.420 175.696 176.094 0.037 0.000 1.034 255 V CA -0.694 61.633 62.300 0.044 0.000 0.863 255 V CB 1.603 33.437 31.823 0.018 0.000 0.999 255 V HN 0.543 nan 8.190 nan 0.000 0.423 256 R N 2.724 123.231 120.500 0.012 0.000 2.514 256 R HA 0.446 4.787 4.340 0.002 0.000 0.301 256 R C -0.413 175.880 176.300 -0.011 0.000 0.962 256 R CA -0.855 55.253 56.100 0.014 0.000 0.882 256 R CB 1.502 31.807 30.300 0.008 0.000 1.143 256 R HN 0.641 nan 8.270 nan 0.000 0.452 257 N N 1.415 120.118 118.700 0.006 0.000 2.420 257 N HA -0.016 4.725 4.740 0.002 0.000 0.262 257 N C 0.287 175.791 175.510 -0.010 0.000 1.144 257 N CA 0.201 53.247 53.050 -0.007 0.000 0.952 257 N CB 1.063 39.559 38.487 0.016 0.000 1.081 257 N HN 0.698 nan 8.380 nan 0.000 0.480 258 T N -0.266 114.271 114.554 -0.027 0.000 3.044 258 T HA 0.347 4.698 4.350 0.002 0.000 0.260 258 T C 0.879 175.579 174.700 -0.000 0.000 1.019 258 T CA -0.265 61.825 62.100 -0.016 0.000 0.921 258 T CB 0.065 68.913 68.868 -0.033 0.000 1.053 258 T HN 0.312 nan 8.240 nan 0.000 0.533 259 G N 1.947 110.749 108.800 0.003 0.000 2.583 259 G HA2 0.427 4.388 3.960 0.002 0.000 0.280 259 G HA3 0.427 4.388 3.960 0.002 0.000 0.280 259 G C 0.384 175.296 174.900 0.019 0.000 1.376 259 G CA -0.501 44.611 45.100 0.020 0.000 1.043 259 G HN 0.335 nan 8.290 nan 0.000 0.538 260 N N -1.429 117.285 118.700 0.023 0.000 2.214 260 N HA 0.107 4.848 4.740 0.002 0.000 0.214 260 N C 0.385 175.907 175.510 0.021 0.000 1.132 260 N CA -0.442 52.620 53.050 0.020 0.000 0.856 260 N CB 0.240 38.739 38.487 0.019 0.000 1.020 260 N HN 0.723 nan 8.380 nan 0.000 0.509 261 R N -1.968 118.546 120.500 0.023 0.000 2.781 261 R HA 0.632 4.973 4.340 0.002 0.000 0.269 261 R C -3.239 173.076 176.300 0.026 0.000 1.025 261 R CA -1.712 54.403 56.100 0.024 0.000 0.914 261 R CB 0.011 30.325 30.300 0.024 0.000 1.236 261 R HN -0.221 nan 8.270 nan 0.000 0.465 262 P HA -0.045 nan 4.420 nan 0.000 0.266 262 P C -0.960 176.354 177.300 0.024 0.000 1.195 262 P CA -0.249 62.871 63.100 0.033 0.000 0.768 262 P CB 0.379 32.102 31.700 0.039 0.000 0.838 263 L N 4.389 125.622 121.223 0.017 0.000 2.265 263 L HA 0.301 4.642 4.340 0.002 0.000 0.288 263 L C -0.273 176.594 176.870 -0.004 0.000 1.058 263 L CA 0.138 54.977 54.840 -0.001 0.000 0.809 263 L CB 0.108 42.157 42.059 -0.017 0.000 1.179 263 L HN 0.114 nan 8.230 nan 0.000 0.429 264 K N 7.046 127.446 120.400 0.000 0.000 2.293 264 K HA 0.620 4.941 4.320 0.002 0.000 0.267 264 K C -1.064 175.536 176.600 -0.000 0.000 1.010 264 K CA -0.461 55.833 56.287 0.012 0.000 0.875 264 K CB 1.588 34.109 32.500 0.035 0.000 1.106 264 K HN 0.626 nan 8.250 nan 0.000 0.450 265 L N 0.019 121.238 121.223 -0.007 0.000 2.409 265 L HA 0.675 5.016 4.340 0.002 0.000 0.255 265 L C -0.823 176.081 176.870 0.056 0.000 1.027 265 L CA -1.294 53.522 54.840 -0.041 0.000 0.834 265 L CB 0.955 42.941 42.059 -0.122 0.000 1.426 265 L HN 0.476 nan 8.230 nan 0.000 0.411 266 Y N -1.711 118.585 120.300 -0.007 0.000 2.509 266 Y HA 0.919 5.470 4.550 0.001 0.000 0.341 266 Y C -0.459 175.444 175.900 0.006 0.000 1.038 266 Y CA -1.157 56.954 58.100 0.018 0.000 1.089 266 Y CB 1.850 40.347 38.460 0.061 0.000 1.241 266 Y HN 0.633 nan 8.280 nan 0.000 0.468 267 S N 2.912 118.729 115.700 0.197 0.000 2.500 267 S HA 0.643 5.114 4.470 0.002 0.000 0.301 267 S C -0.938 173.740 174.600 0.130 0.000 1.092 267 S CA -0.716 57.497 58.200 0.022 0.000 1.030 267 S CB 0.853 63.960 63.200 -0.155 0.000 1.031 267 S HN 0.610 nan 8.310 nan 0.000 0.483 268 I N 3.322 123.957 120.570 0.109 0.000 2.382 268 I HA 0.371 4.542 4.170 0.002 0.000 0.286 268 I C -1.356 174.774 176.117 0.022 0.000 1.002 268 I CA -0.614 60.784 61.300 0.163 0.000 1.135 268 I CB 1.084 39.212 38.000 0.214 0.000 1.288 268 I HN 0.576 nan 8.210 nan 0.000 0.448 269 Y N 4.714 125.090 120.300 0.127 0.000 2.342 269 Y HA 0.698 5.249 4.550 0.001 0.000 0.334 269 Y C 0.354 176.295 175.900 0.068 0.000 1.067 269 Y CA -0.729 57.408 58.100 0.063 0.000 1.128 269 Y CB 1.871 40.337 38.460 0.011 0.000 1.200 269 Y HN 0.570 nan 8.280 nan 0.000 0.464 270 A N 5.445 128.386 122.820 0.202 0.000 2.385 270 A HA 0.685 5.006 4.320 0.002 0.000 0.290 270 A C -2.925 174.731 177.584 0.120 0.000 1.094 270 A CA -1.905 50.222 52.037 0.151 0.000 0.729 270 A CB 0.948 20.019 19.000 0.119 0.000 1.194 270 A HN 0.423 nan 8.150 nan 0.000 0.442 271 P HA 0.343 nan 4.420 nan 0.000 0.275 271 P C -2.642 174.696 177.300 0.063 0.000 1.270 271 P CA -1.178 61.977 63.100 0.092 0.000 0.791 271 P CB -0.414 31.318 31.700 0.053 0.000 1.089 272 P HA 0.014 nan 4.420 nan 0.000 0.268 272 P C 0.267 177.442 177.300 -0.209 0.000 1.208 272 P CA 0.351 63.426 63.100 -0.042 0.000 0.777 272 P CB 0.375 32.049 31.700 -0.042 0.000 0.875 273 Q N 1.519 121.032 119.800 -0.478 0.000 2.442 273 Q HA 0.049 4.390 4.340 0.002 0.000 0.228 273 Q C 0.034 175.605 176.000 -0.714 0.000 0.902 273 Q CA 1.359 56.694 55.803 -0.780 0.000 0.933 273 Q CB 0.258 28.084 28.738 -1.520 0.000 1.071 273 Q HN 0.506 nan 8.270 nan 0.000 0.562 274 H N 0.026 118.912 119.070 -0.307 0.000 2.573 274 H HA 0.434 4.991 4.556 0.002 0.000 0.351 274 H C -2.217 173.042 175.328 -0.115 0.000 1.163 274 H CA -2.340 53.603 56.048 -0.174 0.000 1.205 274 H CB 0.989 30.650 29.762 -0.170 0.000 1.605 274 H HN 0.088 nan 8.280 nan 0.000 0.525 275 P HA -0.072 nan 4.420 nan 0.000 0.267 275 P C 0.333 177.649 177.300 0.025 0.000 1.200 275 P CA 0.207 63.324 63.100 0.029 0.000 0.772 275 P CB 0.332 32.052 31.700 0.033 0.000 0.855 276 H N 2.139 121.165 119.070 -0.074 0.000 3.094 276 H HA -0.010 4.547 4.556 0.002 0.000 0.320 276 H C 1.488 176.762 175.328 -0.089 0.000 1.000 276 H CA 2.189 58.176 56.048 -0.101 0.000 1.413 276 H CB -0.262 29.420 29.762 -0.133 0.000 1.405 276 H HN 0.811 nan 8.280 nan 0.000 0.586 277 G N 3.916 112.550 108.800 -0.276 0.000 2.148 277 G HA2 -0.290 3.670 3.960 0.002 0.000 0.254 277 G HA3 -0.290 3.670 3.960 0.002 0.000 0.254 277 G C 0.489 175.326 174.900 -0.105 0.000 0.981 277 G CA 0.479 45.495 45.100 -0.139 0.000 0.670 277 G HN 0.792 nan 8.290 nan 0.000 0.528 278 T N 0.347 114.820 114.554 -0.134 0.000 2.905 278 T HA 0.380 4.731 4.350 0.002 0.000 0.299 278 T C 0.352 174.902 174.700 -0.250 0.000 1.024 278 T CA 0.793 62.767 62.100 -0.210 0.000 1.151 278 T CB 1.624 70.319 68.868 -0.288 0.000 0.987 278 T HN 0.727 nan 8.240 nan 0.000 0.535 279 V N 4.944 124.709 119.914 -0.247 0.000 2.569 279 V HA 0.296 4.417 4.120 0.002 0.000 0.301 279 V C -0.682 175.342 176.094 -0.116 0.000 1.044 279 V CA -0.893 61.311 62.300 -0.161 0.000 0.874 279 V CB 1.582 33.380 31.823 -0.043 0.000 1.002 279 V HN 0.948 nan 8.190 nan 0.000 0.424 280 H N 1.739 120.843 119.070 0.057 0.000 2.718 280 H HA 0.236 4.792 4.556 0.001 0.000 0.295 280 H C 0.740 176.146 175.328 0.130 0.000 1.051 280 H CA -0.456 55.648 56.048 0.094 0.000 1.260 280 H CB 1.815 31.670 29.762 0.155 0.000 1.403 280 H HN 0.546 nan 8.280 nan 0.000 0.488 281 E N 1.604 121.919 120.200 0.191 0.000 2.153 281 E HA -0.079 4.272 4.350 0.002 0.000 0.194 281 E C 1.212 177.910 176.600 0.164 0.000 0.988 281 E CA 1.462 57.948 56.400 0.144 0.000 0.811 281 E CB 0.136 29.889 29.700 0.088 0.000 0.746 281 E HN 0.813 nan 8.360 nan 0.000 0.466 282 T N -3.391 111.234 114.554 0.118 0.000 2.901 282 T HA 0.460 4.811 4.350 0.002 0.000 0.293 282 T C 0.683 175.239 174.700 -0.240 0.000 1.084 282 T CA -0.608 61.501 62.100 0.016 0.000 1.008 282 T CB 2.250 71.098 68.868 -0.032 0.000 1.170 282 T HN -0.041 nan 8.240 nan 0.000 0.509 283 K N 0.471 120.528 120.400 -0.573 0.000 2.063 283 K HA -0.108 4.213 4.320 0.002 0.000 0.208 283 K C 2.347 178.613 176.600 -0.557 0.000 1.048 283 K CA 1.611 57.220 56.287 -1.129 0.000 0.928 283 K CB -0.818 31.173 32.500 -0.848 0.000 0.713 283 K HN 0.714 nan 8.250 nan 0.000 0.442 284 A N 1.349 123.986 122.820 -0.304 0.000 1.883 284 A HA -0.171 4.150 4.320 0.002 0.000 0.217 284 A C 2.091 179.568 177.584 -0.180 0.000 1.186 284 A CA 1.668 53.590 52.037 -0.192 0.000 0.624 284 A CB -0.605 18.324 19.000 -0.119 0.000 0.822 284 A HN 0.359 nan 8.150 nan 0.000 0.444 285 I N -0.030 120.444 120.570 -0.160 0.000 2.163 285 I HA -0.197 3.974 4.170 0.002 0.000 0.243 285 I C 1.979 177.933 176.117 -0.273 0.000 1.085 285 I CA 0.506 61.728 61.300 -0.130 0.000 1.347 285 I CB -0.581 37.403 38.000 -0.026 0.000 1.044 285 I HN 0.389 nan 8.210 nan 0.000 0.408 289 A N 0.000 122.750 122.820 -0.116 0.000 2.254 289 A HA 0.000 4.321 4.320 0.002 0.000 0.244 289 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 289 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486