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 2i4u_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.315 177.300 0.024 0.000 1.155 201 P CA 0.000 63.122 63.100 0.037 0.000 0.800 201 P CB 0.000 31.726 31.700 0.044 0.000 0.726 202 Q N 0.869 120.685 119.800 0.027 0.000 2.337 202 Q HA 0.719 5.056 4.340 -0.004 0.000 0.270 202 Q C -1.429 174.590 176.000 0.031 0.000 1.043 202 Q CA -0.638 55.181 55.803 0.026 0.000 0.794 202 Q CB 1.341 30.099 28.738 0.033 0.000 1.281 202 Q HN 0.411 nan 8.270 nan 0.000 0.446 203 I N 3.832 124.416 120.570 0.023 0.000 2.382 203 I HA 0.262 4.430 4.170 -0.004 0.000 0.286 203 I C 0.498 176.629 176.117 0.024 0.000 1.002 203 I CA -0.705 60.611 61.300 0.026 0.000 1.135 203 I CB 1.788 39.793 38.000 0.009 0.000 1.288 203 I HN 0.716 nan 8.210 nan 0.000 0.448 204 T N 3.553 118.142 114.554 0.058 0.000 2.754 204 T HA 0.415 4.763 4.350 -0.004 0.000 0.286 204 T C 0.514 175.190 174.700 -0.040 0.000 0.997 204 T CA -0.456 61.672 62.100 0.046 0.000 0.982 204 T CB 1.162 70.171 68.868 0.235 0.000 1.027 204 T HN 0.492 nan 8.240 nan 0.000 0.529 205 L N -0.403 120.677 121.223 -0.239 0.000 3.014 205 L HA 0.331 4.668 4.340 -0.004 0.000 0.263 205 L C 1.095 177.785 176.870 -0.300 0.000 1.207 205 L CA -0.558 54.128 54.840 -0.256 0.000 1.017 205 L CB -0.205 41.686 42.059 -0.279 0.000 1.360 205 L HN 0.755 nan 8.230 nan 0.000 0.560 206 W N 0.540 121.839 121.300 -0.002 0.000 2.425 206 W HA -0.022 4.635 4.660 -0.003 0.000 0.277 206 W C 1.281 177.797 176.519 -0.005 0.000 1.231 206 W CA 0.407 57.751 57.345 -0.003 0.000 1.248 206 W CB 0.081 29.540 29.460 -0.001 0.000 1.117 206 W HN 0.201 nan 8.180 nan 0.000 0.568 207 Q N -0.481 119.418 119.800 0.166 0.000 2.445 207 Q HA 0.384 4.721 4.340 -0.004 0.000 0.281 207 Q C -0.248 175.774 176.000 0.036 0.000 1.101 207 Q CA -1.224 54.636 55.803 0.094 0.000 0.833 207 Q CB 1.801 30.596 28.738 0.095 0.000 1.416 207 Q HN -0.180 nan 8.270 nan 0.000 0.451 208 R N 2.209 122.722 120.500 0.022 0.000 2.522 208 R HA 0.072 4.410 4.340 -0.004 0.000 0.284 208 R C -1.905 174.397 176.300 0.004 0.000 1.032 208 R CA -0.953 55.148 56.100 0.002 0.000 1.049 208 R CB 0.134 30.435 30.300 0.001 0.000 0.956 208 R HN 0.273 nan 8.270 nan 0.000 0.422 209 P HA 0.036 nan 4.420 nan 0.000 0.230 209 P C -0.718 176.579 177.300 -0.006 0.000 1.791 209 P CA 0.230 63.326 63.100 -0.006 0.000 1.020 209 P CB 0.014 31.703 31.700 -0.019 0.000 1.977 210 L N 2.567 123.791 121.223 0.001 0.000 2.290 210 L HA 0.396 4.734 4.340 -0.004 0.000 0.284 210 L C 0.939 177.811 176.870 0.003 0.000 1.078 210 L CA -0.694 54.146 54.840 0.000 0.000 0.815 210 L CB 1.332 43.393 42.059 0.002 0.000 1.162 210 L HN 0.093 nan 8.230 nan 0.000 0.435 211 V N -0.473 119.441 119.914 0.001 0.000 3.141 211 V HA 0.623 4.740 4.120 -0.004 0.000 0.312 211 V C -0.088 176.009 176.094 0.005 0.000 1.157 211 V CA -0.661 61.642 62.300 0.004 0.000 1.041 211 V CB 1.958 33.782 31.823 0.003 0.000 1.071 211 V HN 0.611 nan 8.190 nan 0.000 0.441 212 T N 3.922 118.482 114.554 0.009 0.000 2.806 212 T HA 0.692 5.039 4.350 -0.004 0.000 0.290 212 T C -0.022 174.684 174.700 0.010 0.000 0.966 212 T CA 0.033 62.138 62.100 0.008 0.000 1.060 212 T CB 0.517 69.391 68.868 0.010 0.000 0.927 212 T HN 0.908 nan 8.240 nan 0.000 0.485 213 I N -0.201 120.372 120.570 0.005 0.000 2.910 213 I HA 0.752 4.919 4.170 -0.004 0.000 0.310 213 I C -0.601 175.517 176.117 0.002 0.000 1.043 213 I CA -1.180 60.123 61.300 0.006 0.000 1.053 213 I CB 2.117 40.117 38.000 -0.000 0.000 1.242 213 I HN 0.307 nan 8.210 nan 0.000 0.452 214 K N 4.775 125.177 120.400 0.003 0.000 2.463 214 K HA 0.654 4.971 4.320 -0.004 0.000 0.255 214 K C -1.952 174.643 176.600 -0.008 0.000 0.942 214 K CA -0.677 55.609 56.287 -0.002 0.000 0.814 214 K CB 2.350 34.851 32.500 0.001 0.000 1.122 214 K HN 0.846 nan 8.250 nan 0.000 0.425 215 I N 2.192 122.752 120.570 -0.017 0.000 2.610 215 I HA 0.299 4.467 4.170 -0.004 0.000 0.289 215 I C 0.230 176.325 176.117 -0.036 0.000 1.163 215 I CA 0.182 61.466 61.300 -0.027 0.000 1.044 215 I CB 1.728 39.707 38.000 -0.035 0.000 1.251 215 I HN 0.875 nan 8.210 nan 0.000 0.424 216 G N 4.520 113.298 108.800 -0.036 0.000 2.176 216 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.252 216 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.252 216 G C 1.036 175.920 174.900 -0.026 0.000 1.024 216 G CA 0.397 45.474 45.100 -0.038 0.000 0.755 216 G HN 2.099 nan 8.290 nan 0.000 0.507 217 G N -1.553 107.236 108.800 -0.019 0.000 2.184 217 G HA2 -0.112 3.845 3.960 -0.004 0.000 0.264 217 G HA3 -0.112 3.845 3.960 -0.004 0.000 0.264 217 G C 0.336 175.229 174.900 -0.013 0.000 0.975 217 G CA 1.610 46.702 45.100 -0.013 0.000 0.642 217 G HN 2.032 nan 8.290 nan 0.000 0.536 218 Q N -0.275 119.515 119.800 -0.017 0.000 2.377 218 Q HA 0.788 5.125 4.340 -0.004 0.000 0.271 218 Q C -0.381 175.611 176.000 -0.013 0.000 1.077 218 Q CA -1.231 54.563 55.803 -0.015 0.000 0.820 218 Q CB 1.922 30.648 28.738 -0.019 0.000 1.347 218 Q HN 0.292 nan 8.270 nan 0.000 0.444 219 L N 1.819 123.036 121.223 -0.010 0.000 2.312 219 L HA 0.546 4.884 4.340 -0.004 0.000 0.281 219 L C -0.172 176.693 176.870 -0.009 0.000 1.070 219 L CA -0.421 54.415 54.840 -0.007 0.000 0.805 219 L CB 0.949 43.006 42.059 -0.004 0.000 1.174 219 L HN 0.648 nan 8.230 nan 0.000 0.434 220 K N 1.858 122.253 120.400 -0.009 0.000 2.509 220 K HA 0.458 4.775 4.320 -0.004 0.000 0.266 220 K C -1.279 175.317 176.600 -0.007 0.000 0.987 220 K CA -1.019 55.262 56.287 -0.011 0.000 0.868 220 K CB 2.383 34.874 32.500 -0.016 0.000 1.421 220 K HN 0.334 nan 8.250 nan 0.000 0.444 221 E N 0.991 121.187 120.200 -0.007 0.000 2.175 221 E HA 0.537 4.884 4.350 -0.004 0.000 0.278 221 E C -1.109 175.486 176.600 -0.008 0.000 0.969 221 E CA -0.426 55.971 56.400 -0.005 0.000 0.796 221 E CB 1.914 31.612 29.700 -0.004 0.000 1.104 221 E HN 0.659 nan 8.360 nan 0.000 0.395 222 A N 2.814 125.630 122.820 -0.007 0.000 2.469 222 A HA 0.595 4.912 4.320 -0.004 0.000 0.299 222 A C -1.381 176.197 177.584 -0.010 0.000 1.098 222 A CA -0.727 51.304 52.037 -0.010 0.000 0.737 222 A CB 1.248 20.241 19.000 -0.011 0.000 1.312 222 A HN 0.433 nan 8.150 nan 0.000 0.414 223 L N 1.498 122.713 121.223 -0.013 0.000 2.272 223 L HA 0.507 4.845 4.340 -0.004 0.000 0.289 223 L C -0.684 176.174 176.870 -0.019 0.000 1.032 223 L CA -0.270 54.560 54.840 -0.016 0.000 0.810 223 L CB 0.691 42.740 42.059 -0.018 0.000 1.205 223 L HN 0.592 nan 8.230 nan 0.000 0.422 224 L N 5.134 126.344 121.223 -0.021 0.000 2.456 224 L HA 0.195 4.533 4.340 -0.004 0.000 0.277 224 L C -0.306 176.547 176.870 -0.028 0.000 1.124 224 L CA 0.161 54.985 54.840 -0.025 0.000 0.880 224 L CB 0.020 42.062 42.059 -0.028 0.000 1.192 224 L HN 0.594 nan 8.230 nan 0.000 0.463 225 D N 2.090 122.473 120.400 -0.027 0.000 2.464 225 D HA 0.107 4.744 4.640 -0.004 0.000 0.243 225 D C 1.192 177.475 176.300 -0.029 0.000 1.104 225 D CA -0.332 53.651 54.000 -0.030 0.000 0.883 225 D CB 1.439 42.222 40.800 -0.028 0.000 1.050 225 D HN 0.573 nan 8.370 nan 0.000 0.524 226 T N -0.411 114.123 114.554 -0.033 0.000 3.035 226 T HA 0.027 4.374 4.350 -0.004 0.000 0.268 226 T C 1.659 176.341 174.700 -0.030 0.000 1.109 226 T CA 0.604 62.686 62.100 -0.030 0.000 1.119 226 T CB 0.132 68.981 68.868 -0.032 0.000 0.900 226 T HN 0.282 nan 8.240 nan 0.000 0.503 227 G N 0.581 109.361 108.800 -0.034 0.000 2.985 227 G HA2 0.511 4.468 3.960 -0.004 0.000 0.209 227 G HA3 0.511 4.468 3.960 -0.004 0.000 0.209 227 G C 0.397 175.277 174.900 -0.033 0.000 1.165 227 G CA 0.016 45.094 45.100 -0.036 0.000 0.776 227 G HN 0.807 nan 8.290 nan 0.000 0.541 228 A N 0.359 123.162 122.820 -0.028 0.000 2.288 228 A HA 0.549 4.867 4.320 -0.004 0.000 0.320 228 A C 0.609 178.183 177.584 -0.016 0.000 1.217 228 A CA -0.514 51.508 52.037 -0.025 0.000 0.840 228 A CB 0.981 19.967 19.000 -0.024 0.000 1.179 228 A HN 0.036 nan 8.150 nan 0.000 0.504 229 D N 0.915 121.308 120.400 -0.012 0.000 2.117 229 D HA -0.040 4.597 4.640 -0.004 0.000 0.198 229 D C -0.019 176.282 176.300 0.002 0.000 0.982 229 D CA 1.507 55.505 54.000 -0.004 0.000 0.828 229 D CB 0.237 41.038 40.800 0.002 0.000 0.967 229 D HN 0.640 nan 8.370 nan 0.000 0.464 230 D N -0.350 120.051 120.400 0.002 0.000 2.374 230 D HA 0.241 4.878 4.640 -0.004 0.000 0.239 230 D C -0.333 175.970 176.300 0.005 0.000 0.991 230 D CA -0.341 53.664 54.000 0.009 0.000 0.960 230 D CB 1.479 42.290 40.800 0.018 0.000 1.284 230 D HN -0.266 nan 8.370 nan 0.000 0.512 231 T N 0.636 115.197 114.554 0.011 0.000 2.743 231 T HA 0.395 4.742 4.350 -0.004 0.000 0.293 231 T C -0.061 174.645 174.700 0.011 0.000 0.945 231 T CA -0.446 61.658 62.100 0.007 0.000 1.030 231 T CB 0.668 69.542 68.868 0.010 0.000 0.912 231 T HN 0.046 nan 8.240 nan 0.000 0.483 232 V N 5.856 125.771 119.914 0.001 0.000 2.444 232 V HA 0.506 4.623 4.120 -0.004 0.000 0.294 232 V C -0.225 175.864 176.094 -0.009 0.000 1.022 232 V CA -0.864 61.436 62.300 -0.000 0.000 0.850 232 V CB 1.341 33.160 31.823 -0.007 0.000 0.992 232 V HN 0.727 nan 8.190 nan 0.000 0.426 233 L N 3.036 124.252 121.223 -0.010 0.000 2.330 233 L HA 0.614 4.951 4.340 -0.004 0.000 0.271 233 L C 0.411 177.264 176.870 -0.028 0.000 1.013 233 L CA -0.853 53.974 54.840 -0.021 0.000 0.816 233 L CB 2.071 44.113 42.059 -0.028 0.000 1.287 233 L HN 0.587 nan 8.230 nan 0.000 0.435 234 E N 0.410 120.592 120.200 -0.030 0.000 2.425 234 E HA -0.008 4.340 4.350 -0.004 0.000 0.258 234 E C -0.441 176.133 176.600 -0.043 0.000 1.151 234 E CA -0.361 56.020 56.400 -0.032 0.000 0.958 234 E CB 0.415 30.098 29.700 -0.028 0.000 0.968 234 E HN 0.345 nan 8.360 nan 0.000 0.451 235 E N 1.799 121.973 120.200 -0.044 0.000 2.652 235 E HA -0.038 4.309 4.350 -0.004 0.000 0.255 235 E C -0.663 175.903 176.600 -0.057 0.000 0.952 235 E CA 0.890 57.258 56.400 -0.053 0.000 0.947 235 E CB 0.017 29.690 29.700 -0.045 0.000 0.912 235 E HN 0.453 nan 8.360 nan 0.000 0.489 236 M N 0.895 120.449 119.600 -0.076 0.000 2.895 236 M HA 0.441 4.919 4.480 -0.004 0.000 0.271 236 M C -1.193 175.038 176.300 -0.116 0.000 1.174 236 M CA -0.863 54.386 55.300 -0.085 0.000 0.816 236 M CB 1.500 34.045 32.600 -0.091 0.000 1.647 236 M HN 0.105 nan 8.290 nan 0.000 0.506 237 S N 1.522 117.156 115.700 -0.110 0.000 2.480 237 S HA 0.814 5.282 4.470 -0.004 0.000 0.286 237 S C -0.803 173.676 174.600 -0.201 0.000 1.180 237 S CA -0.708 57.420 58.200 -0.120 0.000 1.075 237 S CB 0.747 63.912 63.200 -0.059 0.000 0.996 237 S HN 0.494 nan 8.310 nan 0.000 0.487 238 L N 4.161 125.190 121.223 -0.323 0.000 2.388 238 L HA 0.572 4.910 4.340 -0.004 0.000 0.264 238 L C -2.030 174.723 176.870 -0.196 0.000 0.998 238 L CA -2.118 52.461 54.840 -0.436 0.000 0.817 238 L CB 2.164 43.599 42.059 -1.040 0.000 1.338 238 L HN 0.441 nan 8.230 nan 0.000 0.414 239 P HA 0.316 nan 4.420 nan 0.000 0.274 239 P C 0.120 177.533 177.300 0.187 0.000 1.246 239 P CA 0.304 63.439 63.100 0.060 0.000 0.795 239 P CB 1.004 32.724 31.700 0.033 0.000 1.006 240 G N 1.076 109.982 108.800 0.177 0.000 2.698 240 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.233 240 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.233 240 G C -0.623 174.427 174.900 0.250 0.000 1.352 240 G CA -0.544 44.670 45.100 0.190 0.000 0.879 240 G HN 0.782 nan 8.290 nan 0.000 0.567 241 R N -0.149 120.444 120.500 0.154 0.000 2.500 241 R HA 0.590 4.927 4.340 -0.004 0.000 0.277 241 R C 0.282 176.595 176.300 0.021 0.000 1.026 241 R CA -0.139 55.993 56.100 0.053 0.000 1.058 241 R CB 1.094 31.359 30.300 -0.059 0.000 1.078 241 R HN 0.732 nan 8.270 nan 0.000 0.509 242 W N 0.910 122.052 121.300 -0.263 0.000 2.799 242 W HA 0.577 5.234 4.660 -0.005 0.000 0.349 242 W C -1.238 175.125 176.519 -0.261 0.000 1.100 242 W CA -1.066 55.984 57.345 -0.492 0.000 1.174 242 W CB 0.650 29.515 29.460 -0.992 0.000 1.427 242 W HN 0.305 nan 8.180 nan 0.000 0.547 243 K N 2.359 122.779 120.400 0.032 0.000 2.221 243 K HA 0.487 4.805 4.320 -0.004 0.000 0.243 243 K C -2.374 174.349 176.600 0.206 0.000 0.968 243 K CA -1.712 54.566 56.287 -0.016 0.000 0.846 243 K CB 2.271 34.761 32.500 -0.015 0.000 1.141 243 K HN 0.113 nan 8.250 nan 0.000 0.434 244 P HA 0.199 nan 4.420 nan 0.000 0.282 244 P C -1.455 175.921 177.300 0.127 0.000 1.249 244 P CA -0.380 62.852 63.100 0.220 0.000 0.806 244 P CB 1.144 32.926 31.700 0.136 0.000 0.984 245 K N 2.377 122.851 120.400 0.123 0.000 2.523 245 K HA 0.480 4.797 4.320 -0.004 0.000 0.257 245 K C -1.090 175.566 176.600 0.092 0.000 0.932 245 K CA -0.711 55.630 56.287 0.089 0.000 0.812 245 K CB 1.641 34.188 32.500 0.077 0.000 1.326 245 K HN 0.357 nan 8.250 nan 0.000 0.433 246 M N 5.808 125.468 119.600 0.099 0.000 2.149 246 M HA 0.415 4.892 4.480 -0.004 0.000 0.342 246 M C -0.473 175.944 176.300 0.196 0.000 1.068 246 M CA -0.728 54.659 55.300 0.145 0.000 0.991 246 M CB 0.809 33.480 32.600 0.119 0.000 1.596 246 M HN 0.595 nan 8.290 nan 0.000 0.439 247 I N 0.039 120.724 120.570 0.192 0.000 2.569 247 I HA 0.895 5.063 4.170 -0.004 0.000 0.296 247 I C 0.054 176.162 176.117 -0.015 0.000 1.028 247 I CA -0.866 60.502 61.300 0.113 0.000 1.082 247 I CB 2.197 40.216 38.000 0.032 0.000 1.264 247 I HN 0.643 nan 8.210 nan 0.000 0.429 248 G N 3.247 111.873 108.800 -0.290 0.000 2.368 248 G HA2 0.650 4.608 3.960 -0.004 0.000 0.320 248 G HA3 0.650 4.608 3.960 -0.004 0.000 0.320 248 G C -0.276 174.330 174.900 -0.489 0.000 1.158 248 G CA -0.499 44.023 45.100 -0.964 0.000 0.912 248 G HN 1.039 nan 8.290 nan 0.000 0.456 249 G N 0.780 109.336 108.800 -0.405 0.000 2.971 249 G HA2 0.413 4.370 3.960 -0.004 0.000 0.235 249 G HA3 0.413 4.370 3.960 -0.004 0.000 0.235 249 G C 0.949 175.727 174.900 -0.203 0.000 1.351 249 G CA -0.707 44.257 45.100 -0.227 0.000 1.039 249 G HN 0.555 nan 8.290 nan 0.000 0.563 250 I N -0.128 120.365 120.570 -0.127 0.000 2.394 250 I HA -0.017 4.150 4.170 -0.004 0.000 0.251 250 I C 2.282 178.350 176.117 -0.083 0.000 1.136 250 I CA 1.564 62.807 61.300 -0.095 0.000 1.425 250 I CB 0.104 38.065 38.000 -0.065 0.000 1.079 250 I HN 0.489 nan 8.210 nan 0.000 0.425 251 G N -0.207 108.545 108.800 -0.080 0.000 3.088 251 G HA2 0.472 4.429 3.960 -0.004 0.000 0.217 251 G HA3 0.472 4.429 3.960 -0.004 0.000 0.217 251 G C 0.494 175.366 174.900 -0.047 0.000 1.159 251 G CA 0.481 45.550 45.100 -0.051 0.000 0.760 251 G HN 0.655 nan 8.290 nan 0.000 0.550 252 G N -0.803 107.929 108.800 -0.112 0.000 2.293 252 G HA2 0.179 4.137 3.960 -0.004 0.000 0.282 252 G HA3 0.179 4.137 3.960 -0.004 0.000 0.282 252 G C -1.147 173.618 174.900 -0.225 0.000 1.299 252 G CA -1.132 43.919 45.100 -0.082 0.000 1.018 252 G HN 0.140 nan 8.290 nan 0.000 0.478 253 F N 0.765 120.715 119.950 0.001 0.000 2.432 253 F HA 0.827 5.353 4.527 -0.001 0.000 0.329 253 F C 1.066 176.868 175.800 0.002 0.000 1.076 253 F CA -0.308 57.693 58.000 0.002 0.000 1.018 253 F CB 1.742 40.745 39.000 0.004 0.000 1.201 253 F HN 0.641 nan 8.300 nan 0.000 0.489 254 I N -0.975 119.696 120.570 0.169 0.000 2.969 254 I HA 0.597 4.764 4.170 -0.004 0.000 0.307 254 I C -1.294 174.882 176.117 0.099 0.000 1.149 254 I CA -1.238 60.120 61.300 0.098 0.000 1.008 254 I CB 2.198 40.220 38.000 0.038 0.000 1.232 254 I HN 0.180 nan 8.210 nan 0.000 0.435 255 K N 3.636 124.076 120.400 0.068 0.000 2.156 255 K HA 0.658 4.975 4.320 -0.004 0.000 0.271 255 K C -0.574 176.040 176.600 0.024 0.000 0.995 255 K CA -0.482 55.842 56.287 0.061 0.000 0.890 255 K CB 2.082 34.619 32.500 0.062 0.000 1.073 255 K HN 0.672 nan 8.250 nan 0.000 0.454 256 V N -0.209 119.719 119.914 0.024 0.000 3.040 256 V HA 0.608 4.726 4.120 -0.004 0.000 0.312 256 V C -0.428 175.632 176.094 -0.057 0.000 1.115 256 V CA -1.322 60.962 62.300 -0.027 0.000 0.998 256 V CB 2.157 33.980 31.823 0.001 0.000 1.042 256 V HN 0.624 nan 8.190 nan 0.000 0.433 257 R N 1.896 122.281 120.500 -0.191 0.000 2.265 257 R HA 0.468 4.805 4.340 -0.004 0.000 0.319 257 R C -0.604 175.639 176.300 -0.096 0.000 1.006 257 R CA -0.397 55.502 56.100 -0.335 0.000 0.880 257 R CB 1.633 31.358 30.300 -0.957 0.000 1.077 257 R HN 0.893 nan 8.270 nan 0.000 0.454 258 Q N 3.516 123.317 119.800 0.002 0.000 2.340 258 Q HA 0.212 4.549 4.340 -0.004 0.000 0.259 258 Q C -1.462 174.496 176.000 -0.069 0.000 0.964 258 Q CA -0.477 55.343 55.803 0.027 0.000 0.900 258 Q CB 0.740 29.518 28.738 0.066 0.000 1.228 258 Q HN 0.507 nan 8.270 nan 0.000 0.449 259 Y N 2.262 122.626 120.300 0.107 0.000 2.352 259 Y HA 0.345 4.893 4.550 -0.003 0.000 0.339 259 Y C -0.191 175.750 175.900 0.068 0.000 0.992 259 Y CA -0.751 57.411 58.100 0.103 0.000 1.100 259 Y CB 1.546 40.050 38.460 0.074 0.000 1.192 259 Y HN 0.568 nan 8.280 nan 0.000 0.458 260 D N 2.101 122.618 120.400 0.195 0.000 2.228 260 D HA 0.208 4.846 4.640 -0.004 0.000 0.247 260 D C -0.444 175.921 176.300 0.108 0.000 0.995 260 D CA -0.486 53.588 54.000 0.123 0.000 0.903 260 D CB 1.549 42.397 40.800 0.080 0.000 1.205 260 D HN 0.594 nan 8.370 nan 0.000 0.459 261 Q N -0.021 119.825 119.800 0.077 0.000 2.451 261 Q HA -0.166 4.171 4.340 -0.004 0.000 0.305 261 Q C -0.500 175.535 176.000 0.058 0.000 1.345 261 Q CA 0.384 56.222 55.803 0.059 0.000 0.854 261 Q CB -0.760 28.009 28.738 0.051 0.000 1.162 261 Q HN 0.373 nan 8.270 nan 0.000 0.440 262 I N 1.142 121.748 120.570 0.060 0.000 2.365 262 I HA 0.172 4.339 4.170 -0.004 0.000 0.291 262 I C 0.728 176.859 176.117 0.023 0.000 1.004 262 I CA -0.507 60.816 61.300 0.039 0.000 1.311 262 I CB 0.989 39.008 38.000 0.032 0.000 1.401 262 I HN 0.193 nan 8.210 nan 0.000 0.491 263 L N 7.319 128.550 121.223 0.013 0.000 2.410 263 L HA 0.361 4.698 4.340 -0.004 0.000 0.273 263 L C -0.030 176.843 176.870 0.004 0.000 1.144 263 L CA 0.303 55.149 54.840 0.010 0.000 0.863 263 L CB 0.729 42.792 42.059 0.007 0.000 1.140 263 L HN 0.516 nan 8.230 nan 0.000 0.463 264 I N 2.876 123.453 120.570 0.011 0.000 2.649 264 I HA 0.270 4.437 4.170 -0.004 0.000 0.289 264 I C -0.746 175.383 176.117 0.019 0.000 1.222 264 I CA -0.426 60.879 61.300 0.008 0.000 1.046 264 I CB 2.482 40.485 38.000 0.005 0.000 1.272 264 I HN 0.640 nan 8.210 nan 0.000 0.425 265 E N 7.356 127.567 120.200 0.020 0.000 2.175 265 E HA 0.600 4.947 4.350 -0.004 0.000 0.278 265 E C -1.406 175.217 176.600 0.038 0.000 0.969 265 E CA -0.665 55.756 56.400 0.035 0.000 0.796 265 E CB 1.563 31.280 29.700 0.027 0.000 1.104 265 E HN 0.508 nan 8.360 nan 0.000 0.395 266 I N 3.950 124.554 120.570 0.058 0.000 2.439 266 I HA 0.176 4.344 4.170 -0.004 0.000 0.285 266 I C -0.226 175.934 176.117 0.072 0.000 1.021 266 I CA -0.731 60.593 61.300 0.040 0.000 1.091 266 I CB 1.492 39.498 38.000 0.009 0.000 1.242 266 I HN 0.749 nan 8.210 nan 0.000 0.439 267 C N 4.666 124.006 119.300 0.066 0.000 4.397 267 C HA -0.156 4.301 4.460 -0.004 0.000 0.291 267 C C 1.617 176.725 174.990 0.196 0.000 1.408 267 C CA 0.637 59.716 59.018 0.101 0.000 1.971 267 C CB -2.443 25.334 27.740 0.062 0.000 1.258 267 C HN 1.352 nan 8.230 nan 0.000 0.795 268 G N -1.524 107.356 108.800 0.133 0.000 2.217 268 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.246 268 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.246 268 G C -0.118 174.816 174.900 0.056 0.000 0.990 268 G CA 0.494 45.641 45.100 0.079 0.000 0.627 268 G HN 0.861 nan 8.290 nan 0.000 0.522 269 H N 1.379 120.451 119.070 0.002 0.000 2.580 269 H HA 0.343 4.896 4.556 -0.004 0.000 0.322 269 H C 0.185 175.515 175.328 0.002 0.000 1.082 269 H CA -0.162 55.888 56.048 0.003 0.000 1.383 269 H CB 0.829 30.593 29.762 0.003 0.000 1.450 269 H HN 0.216 nan 8.280 nan 0.000 0.505 270 K N 2.002 122.456 120.400 0.089 0.000 2.234 270 K HA 0.541 4.858 4.320 -0.004 0.000 0.282 270 K C -0.481 176.154 176.600 0.059 0.000 1.039 270 K CA -0.465 55.855 56.287 0.055 0.000 0.928 270 K CB 1.377 33.892 32.500 0.024 0.000 1.039 270 K HN 0.568 nan 8.250 nan 0.000 0.470 271 A N 3.486 126.333 122.820 0.045 0.000 2.515 271 A HA 0.754 5.072 4.320 -0.004 0.000 0.296 271 A C -0.974 176.627 177.584 0.029 0.000 1.094 271 A CA -0.865 51.195 52.037 0.038 0.000 0.718 271 A CB 1.050 20.071 19.000 0.035 0.000 1.307 271 A HN 0.701 nan 8.150 nan 0.000 0.408 272 I N 1.318 121.904 120.570 0.028 0.000 2.503 272 I HA 0.609 4.776 4.170 -0.004 0.000 0.282 272 I C 0.377 176.513 176.117 0.031 0.000 1.059 272 I CA -0.103 61.214 61.300 0.028 0.000 1.081 272 I CB 1.872 39.888 38.000 0.026 0.000 1.210 272 I HN 0.945 nan 8.210 nan 0.000 0.450 273 G N 3.202 112.023 108.800 0.035 0.000 2.570 273 G HA2 0.396 4.354 3.960 -0.004 0.000 0.310 273 G HA3 0.396 4.354 3.960 -0.004 0.000 0.310 273 G C -1.198 173.734 174.900 0.054 0.000 1.266 273 G CA -0.405 44.719 45.100 0.040 0.000 0.825 273 G HN 0.244 nan 8.290 nan 0.000 0.483 274 T N 0.455 115.042 114.554 0.056 0.000 2.851 274 T HA 0.504 4.852 4.350 -0.004 0.000 0.298 274 T C -0.315 174.429 174.700 0.073 0.000 0.977 274 T CA 0.095 62.240 62.100 0.074 0.000 1.126 274 T CB 1.207 70.114 68.868 0.064 0.000 0.916 274 T HN 0.473 nan 8.240 nan 0.000 0.529 275 V N 5.278 125.256 119.914 0.107 0.000 2.531 275 V HA 0.439 4.557 4.120 -0.004 0.000 0.301 275 V C -0.295 175.885 176.094 0.144 0.000 1.034 275 V CA -0.883 61.473 62.300 0.093 0.000 0.865 275 V CB 1.682 33.540 31.823 0.058 0.000 0.995 275 V HN 0.716 nan 8.190 nan 0.000 0.424 276 L N 5.090 126.368 121.223 0.092 0.000 2.309 276 L HA 0.702 5.039 4.340 -0.004 0.000 0.282 276 L C -0.655 176.251 176.870 0.060 0.000 1.036 276 L CA -0.840 54.052 54.840 0.088 0.000 0.806 276 L CB 1.857 43.946 42.059 0.049 0.000 1.220 276 L HN 0.326 nan 8.230 nan 0.000 0.429 277 V N 2.007 121.956 119.914 0.059 0.000 2.409 277 V HA 0.923 5.041 4.120 -0.004 0.000 0.291 277 V C 0.360 176.425 176.094 -0.049 0.000 1.020 277 V CA -0.240 62.062 62.300 0.003 0.000 0.848 277 V CB 1.243 33.075 31.823 0.015 0.000 0.990 277 V HN 1.004 nan 8.190 nan 0.000 0.430 278 G N 4.944 113.718 108.800 -0.043 0.000 2.430 278 G HA2 0.502 4.459 3.960 -0.004 0.000 0.300 278 G HA3 0.502 4.459 3.960 -0.004 0.000 0.300 278 G C -3.223 171.657 174.900 -0.034 0.000 1.330 278 G CA -0.693 44.378 45.100 -0.048 0.000 0.813 278 G HN 0.416 nan 8.290 nan 0.000 0.487 279 P HA 0.210 nan 4.420 nan 0.000 0.259 279 P C -0.268 177.020 177.300 -0.019 0.000 1.635 279 P CA 0.574 63.661 63.100 -0.020 0.000 1.199 279 P CB 0.248 31.940 31.700 -0.014 0.000 1.850 280 T N 3.256 117.798 114.554 -0.021 0.000 2.856 280 T HA 0.410 4.758 4.350 -0.004 0.000 0.283 280 T C -1.152 173.535 174.700 -0.021 0.000 1.008 280 T CA -2.220 59.867 62.100 -0.022 0.000 0.997 280 T CB 1.151 70.006 68.868 -0.022 0.000 0.992 280 T HN 0.072 nan 8.240 nan 0.000 0.454 281 P HA 0.053 nan 4.420 nan 0.000 0.219 281 P C 0.295 177.585 177.300 -0.017 0.000 1.146 281 P CA 0.645 63.734 63.100 -0.019 0.000 0.808 281 P CB 0.278 31.966 31.700 -0.020 0.000 0.779 282 V N -0.843 119.059 119.914 -0.019 0.000 3.225 282 V HA 0.267 4.384 4.120 -0.004 0.000 0.293 282 V C -1.508 174.575 176.094 -0.018 0.000 1.405 282 V CA -1.105 61.184 62.300 -0.017 0.000 1.038 282 V CB 2.168 33.982 31.823 -0.016 0.000 1.123 282 V HN -0.173 nan 8.190 nan 0.000 0.447 283 N N 4.424 123.114 118.700 -0.017 0.000 2.447 283 N HA 0.368 5.105 4.740 -0.004 0.000 0.263 283 N C -0.377 175.123 175.510 -0.016 0.000 1.226 283 N CA 0.419 53.458 53.050 -0.017 0.000 0.906 283 N CB 0.527 39.004 38.487 -0.017 0.000 1.060 283 N HN 0.734 nan 8.380 nan 0.000 0.468 284 I N -0.795 119.765 120.570 -0.016 0.000 2.498 284 I HA 0.470 4.637 4.170 -0.004 0.000 0.290 284 I C -0.719 175.390 176.117 -0.014 0.000 1.032 284 I CA -0.982 60.307 61.300 -0.017 0.000 1.073 284 I CB 1.707 39.695 38.000 -0.020 0.000 1.251 284 I HN 0.046 nan 8.210 nan 0.000 0.426 285 I N 5.437 125.998 120.570 -0.015 0.000 2.291 285 I HA 0.427 4.594 4.170 -0.004 0.000 0.290 285 I C 0.998 177.107 176.117 -0.014 0.000 1.050 285 I CA 0.050 61.342 61.300 -0.013 0.000 1.245 285 I CB 0.479 38.470 38.000 -0.015 0.000 1.405 285 I HN 0.870 nan 8.210 nan 0.000 0.478 286 G N 5.651 114.445 108.800 -0.010 0.000 2.557 286 G HA2 0.329 4.286 3.960 -0.004 0.000 0.292 286 G HA3 0.329 4.286 3.960 -0.004 0.000 0.292 286 G C 0.914 175.808 174.900 -0.009 0.000 1.237 286 G CA -0.537 44.556 45.100 -0.010 0.000 0.978 286 G HN 0.585 nan 8.290 nan 0.000 0.498 287 R N 0.160 120.655 120.500 -0.009 0.000 2.159 287 R HA -0.145 4.193 4.340 -0.004 0.000 0.237 287 R C 2.375 178.674 176.300 -0.002 0.000 1.131 287 R CA 1.421 57.517 56.100 -0.007 0.000 0.982 287 R CB -0.173 30.124 30.300 -0.006 0.000 0.868 287 R HN 0.720 nan 8.270 nan 0.000 0.453 288 N N 1.234 119.936 118.700 0.003 0.000 2.205 288 N HA -0.194 4.543 4.740 -0.004 0.000 0.186 288 N C 1.541 177.056 175.510 0.008 0.000 1.015 288 N CA 1.469 54.524 53.050 0.009 0.000 0.862 288 N CB -0.232 38.264 38.487 0.015 0.000 0.986 288 N HN 0.306 nan 8.380 nan 0.000 0.429 289 L N -0.164 121.061 121.223 0.004 0.000 2.425 289 L HA 0.215 4.553 4.340 -0.004 0.000 0.215 289 L C 2.454 179.318 176.870 -0.010 0.000 1.065 289 L CA 0.006 54.847 54.840 0.002 0.000 0.842 289 L CB -0.149 41.912 42.059 0.003 0.000 1.033 289 L HN -0.011 nan 8.230 nan 0.000 0.474 290 L N 0.230 121.444 121.223 -0.016 0.000 2.079 290 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 290 L C 2.804 179.658 176.870 -0.027 0.000 1.081 290 L CA 1.969 56.792 54.840 -0.029 0.000 0.752 290 L CB -1.005 41.038 42.059 -0.027 0.000 0.896 290 L HN 0.452 nan 8.230 nan 0.000 0.433 291 T N -3.648 110.898 114.554 -0.013 0.000 2.867 291 T HA -0.196 4.152 4.350 -0.004 0.000 0.268 291 T C 1.761 176.459 174.700 -0.002 0.000 1.057 291 T CA 0.797 62.893 62.100 -0.007 0.000 1.136 291 T CB -0.241 68.627 68.868 0.000 0.000 0.874 291 T HN 0.364 nan 8.240 nan 0.000 0.466 292 Q N 0.956 120.757 119.800 0.001 0.000 2.224 292 Q HA 0.072 4.410 4.340 -0.004 0.000 0.203 292 Q C 2.213 178.224 176.000 0.018 0.000 0.970 292 Q CA 1.271 57.082 55.803 0.013 0.000 0.865 292 Q CB -0.385 28.364 28.738 0.019 0.000 0.922 292 Q HN 0.839 nan 8.270 nan 0.000 0.445 293 I N -4.057 116.505 120.570 -0.013 0.000 3.861 293 I HA 0.379 4.546 4.170 -0.004 0.000 0.329 293 I C 0.681 176.748 176.117 -0.084 0.000 1.321 293 I CA 0.299 61.568 61.300 -0.051 0.000 1.126 293 I CB -0.112 37.790 38.000 -0.164 0.000 1.018 293 I HN 0.097 nan 8.210 nan 0.000 0.407 294 G N 2.476 111.256 108.800 -0.033 0.000 2.273 294 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.280 294 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.280 294 G C -0.082 174.791 174.900 -0.045 0.000 1.047 294 G CA 0.583 45.669 45.100 -0.023 0.000 0.869 294 G HN 0.550 nan 8.290 nan 0.000 0.502 295 M N 1.727 121.293 119.600 -0.058 0.000 2.216 295 M HA 0.646 5.123 4.480 -0.004 0.000 0.356 295 M C 0.742 177.026 176.300 -0.027 0.000 1.205 295 M CA 0.682 55.949 55.300 -0.055 0.000 1.122 295 M CB 1.095 33.657 32.600 -0.065 0.000 1.571 295 M HN 0.705 nan 8.290 nan 0.000 0.464 296 T N 2.419 116.963 114.554 -0.018 0.000 2.841 296 T HA 0.662 5.010 4.350 -0.004 0.000 0.296 296 T C -0.880 173.825 174.700 0.008 0.000 1.166 296 T CA -1.098 61.001 62.100 -0.001 0.000 1.007 296 T CB 0.841 69.712 68.868 0.004 0.000 1.253 296 T HN 0.622 nan 8.240 nan 0.000 0.511 297 L N 1.828 123.067 121.223 0.027 0.000 2.309 297 L HA 0.588 4.925 4.340 -0.004 0.000 0.282 297 L C -0.061 176.867 176.870 0.097 0.000 1.036 297 L CA -0.839 54.031 54.840 0.049 0.000 0.806 297 L CB 1.149 43.235 42.059 0.044 0.000 1.220 297 L HN 0.680 nan 8.230 nan 0.000 0.429 298 N N 3.331 122.100 118.700 0.114 0.000 2.242 298 N HA 0.673 5.411 4.740 -0.004 0.000 0.292 298 N C -1.236 174.413 175.510 0.230 0.000 1.125 298 N CA -0.372 52.751 53.050 0.123 0.000 0.783 298 N CB 3.066 41.573 38.487 0.035 0.000 1.558 298 N HN 0.400 nan 8.380 nan 0.000 0.472 299 F N 0.000 119.942 119.950 -0.014 0.000 2.286 299 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 299 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 299 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574