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 2b44_1_B DATA FIRST_RESID 186 DATA SEQUENCE AKDASWLTSR KQLQPYGQYH GGGAHYGVDY AMPENSPVYS LTDGTVVQAG DATA SEQUENCE WSNYGGGNQV TIKEANSNNY QWYMHNNRLT VSAGDKVKAG DQIAYSGSTG DATA SEQUENCE NSTAPHVHFQ RMSGGIGNQY AVDPTSYLQ 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 186 A HA 0.000 nan 4.320 nan 0.000 0.244 186 A C 0.000 177.405 177.584 -0.298 0.000 1.274 186 A CA 0.000 51.619 52.037 -0.696 0.000 0.836 186 A CB 0.000 18.556 19.000 -0.741 0.000 0.831 187 K N 1.557 121.878 120.400 -0.131 0.000 2.378 187 K HA 0.496 4.817 4.320 0.001 0.000 0.252 187 K C -0.847 175.743 176.600 -0.016 0.000 0.931 187 K CA -0.761 55.486 56.287 -0.068 0.000 0.794 187 K CB 1.716 34.198 32.500 -0.030 0.000 1.181 187 K HN 0.787 nan 8.250 nan 0.000 0.425 188 D N 1.770 122.149 120.400 -0.035 0.000 2.708 188 D HA -0.198 4.443 4.640 0.001 0.000 0.236 188 D C 0.038 176.368 176.300 0.050 0.000 1.146 188 D CA 0.839 54.830 54.000 -0.015 0.000 0.662 188 D CB -0.368 40.410 40.800 -0.035 0.000 1.059 188 D HN 0.746 nan 8.370 nan 0.000 0.428 189 A N -0.362 122.422 122.820 -0.060 0.000 2.345 189 A HA 0.145 4.465 4.320 0.001 0.000 0.225 189 A C 2.009 179.325 177.584 -0.446 0.000 1.243 189 A CA 0.850 52.754 52.037 -0.221 0.000 0.875 189 A CB 0.027 18.852 19.000 -0.292 0.000 0.929 189 A HN 0.395 nan 8.150 nan 0.000 0.502 190 S N 0.143 115.725 115.700 -0.196 0.000 2.447 190 S HA -0.174 4.296 4.470 0.001 0.000 0.233 190 S C 1.818 176.318 174.600 -0.166 0.000 1.006 190 S CA 0.809 58.897 58.200 -0.187 0.000 0.957 190 S CB -0.929 62.224 63.200 -0.078 0.000 0.773 190 S HN 0.895 nan 8.310 nan 0.000 0.507 191 W N 1.012 122.273 121.300 -0.065 0.000 2.341 191 W HA -0.053 4.607 4.660 0.000 0.000 0.283 191 W C 1.462 177.963 176.519 -0.031 0.000 1.215 191 W CA 0.500 57.844 57.345 -0.001 0.000 1.211 191 W CB -0.878 28.645 29.460 0.105 0.000 1.131 191 W HN 0.402 nan 8.180 nan 0.000 0.552 192 L N 2.114 122.642 121.223 -1.159 0.000 2.349 192 L HA 0.046 4.386 4.340 0.001 0.000 0.200 192 L C 2.874 179.183 176.870 -0.934 0.000 1.064 192 L CA 2.716 56.824 54.840 -1.221 0.000 0.821 192 L CB -0.944 39.993 42.059 -1.871 0.000 1.027 192 L HN 0.015 nan 8.230 nan 0.000 0.476 193 T N -3.201 110.919 114.554 -0.723 0.000 3.035 193 T HA -0.089 4.261 4.350 0.001 0.000 0.268 193 T C 1.788 176.349 174.700 -0.231 0.000 1.109 193 T CA 0.972 62.798 62.100 -0.458 0.000 1.119 193 T CB -0.756 67.919 68.868 -0.323 0.000 0.900 193 T HN 0.424 nan 8.240 nan 0.000 0.503 194 S N 0.721 116.303 115.700 -0.198 0.000 2.561 194 S HA 0.130 4.601 4.470 0.001 0.000 0.225 194 S C 0.927 175.518 174.600 -0.016 0.000 0.977 194 S CA -0.538 57.618 58.200 -0.074 0.000 0.926 194 S CB -0.306 62.868 63.200 -0.042 0.000 0.769 194 S HN 0.326 nan 8.310 nan 0.000 0.533 195 R N 1.921 122.405 120.500 -0.028 0.000 2.500 195 R HA 0.410 4.751 4.340 0.001 0.000 0.277 195 R C -0.059 176.387 176.300 0.242 0.000 1.026 195 R CA -0.591 55.576 56.100 0.112 0.000 1.058 195 R CB 0.443 30.829 30.300 0.143 0.000 1.078 195 R HN 0.298 nan 8.270 nan 0.000 0.509 196 K N 1.760 122.285 120.400 0.208 0.000 2.401 196 K HA -0.020 4.300 4.320 0.001 0.000 0.278 196 K C -0.316 176.398 176.600 0.191 0.000 1.018 196 K CA 0.161 56.551 56.287 0.173 0.000 0.981 196 K CB 0.582 33.156 32.500 0.125 0.000 0.933 196 K HN 0.347 nan 8.250 nan 0.000 0.477 197 Q N 4.275 124.121 119.800 0.077 0.000 2.307 197 Q HA 0.071 4.411 4.340 0.001 0.000 0.259 197 Q C 0.700 176.722 176.000 0.036 0.000 0.998 197 Q CA -0.164 55.591 55.803 -0.079 0.000 0.923 197 Q CB 0.900 29.548 28.738 -0.150 0.000 1.196 197 Q HN 0.664 nan 8.270 nan 0.000 0.416 198 L N 1.185 122.441 121.223 0.054 0.000 2.162 198 L HA -0.047 4.293 4.340 0.001 0.000 0.205 198 L C 0.505 177.462 176.870 0.144 0.000 1.086 198 L CA 0.896 55.798 54.840 0.104 0.000 0.778 198 L CB 0.163 42.273 42.059 0.086 0.000 0.928 198 L HN 0.535 nan 8.230 nan 0.000 0.446 199 Q N 0.222 120.054 119.800 0.053 0.000 2.285 199 Q HA 0.407 4.747 4.340 0.001 0.000 0.269 199 Q C -2.525 173.462 176.000 -0.021 0.000 1.030 199 Q CA -1.845 53.934 55.803 -0.039 0.000 0.788 199 Q CB 2.547 31.235 28.738 -0.084 0.000 1.266 199 Q HN -0.095 nan 8.270 nan 0.000 0.438 200 P HA 0.141 nan 4.420 nan 0.000 0.278 200 P C -0.674 176.626 177.300 -0.000 0.000 1.258 200 P CA -0.559 62.506 63.100 -0.058 0.000 0.811 200 P CB 0.792 32.434 31.700 -0.097 0.000 1.063 201 Y N 0.628 120.824 120.300 -0.174 0.000 2.597 201 Y HA 0.290 4.840 4.550 0.001 0.000 0.336 201 Y C 1.586 177.365 175.900 -0.202 0.000 1.216 201 Y CA 2.474 60.425 58.100 -0.249 0.000 1.463 201 Y CB -0.205 38.138 38.460 -0.195 0.000 1.303 201 Y HN 0.884 nan 8.280 nan 0.000 0.576 202 G N 3.674 111.940 108.800 -0.889 0.000 3.597 202 G HA2 -0.165 3.795 3.960 0.001 0.000 0.202 202 G HA3 -0.165 3.795 3.960 0.001 0.000 0.202 202 G C -0.376 174.225 174.900 -0.498 0.000 1.702 202 G CA 0.019 44.728 45.100 -0.651 0.000 1.354 202 G HN 0.643 nan 8.290 nan 0.000 0.609 203 Q N -0.125 119.468 119.800 -0.344 0.000 2.315 203 Q HA 0.541 4.881 4.340 0.001 0.000 0.273 203 Q C -1.285 174.541 176.000 -0.291 0.000 1.053 203 Q CA -0.752 54.884 55.803 -0.279 0.000 0.817 203 Q CB 2.366 31.004 28.738 -0.167 0.000 1.326 203 Q HN 0.401 nan 8.270 nan 0.000 0.423 204 Y N 1.041 121.220 120.300 -0.203 0.000 2.652 204 Y HA -0.063 4.487 4.550 -0.000 0.000 0.344 204 Y C 1.054 176.812 175.900 -0.235 0.000 1.254 204 Y CA 0.535 58.468 58.100 -0.279 0.000 1.480 204 Y CB 0.352 38.674 38.460 -0.231 0.000 1.345 204 Y HN 0.388 nan 8.280 nan 0.000 0.617 205 H N 1.353 120.476 119.070 0.088 0.000 3.004 205 H HA 0.133 4.690 4.556 0.001 0.000 0.316 205 H C 1.283 176.627 175.328 0.027 0.000 1.014 205 H CA 1.058 57.126 56.048 0.034 0.000 1.454 205 H CB 0.205 29.976 29.762 0.014 0.000 1.472 205 H HN 0.928 nan 8.280 nan 0.000 0.571 206 G N 1.975 110.849 108.800 0.123 0.000 2.195 206 G HA2 -0.116 3.844 3.960 0.001 0.000 0.246 206 G HA3 -0.116 3.844 3.960 0.001 0.000 0.246 206 G C 0.558 175.483 174.900 0.042 0.000 0.984 206 G CA 0.166 45.303 45.100 0.063 0.000 0.633 206 G HN 1.397 nan 8.290 nan 0.000 0.525 207 G N -1.634 107.196 108.800 0.051 0.000 2.539 207 G HA2 0.604 4.565 3.960 0.001 0.000 0.686 207 G HA3 0.604 4.565 3.960 0.001 0.000 0.686 207 G C 0.797 175.743 174.900 0.077 0.000 1.258 207 G CA 1.172 46.294 45.100 0.037 0.000 0.846 207 G HN 2.654 nan 8.290 nan 0.000 0.647 208 G N -1.183 107.653 108.800 0.060 0.000 3.055 208 G HA2 0.580 4.540 3.960 0.001 0.000 0.685 208 G HA3 0.580 4.540 3.960 0.001 0.000 0.685 208 G C 0.239 175.167 174.900 0.047 0.000 1.212 208 G CA 0.849 46.017 45.100 0.113 0.000 0.822 208 G HN 2.608 nan 8.290 nan 0.000 0.610 209 A N 2.820 125.611 122.820 -0.047 0.000 2.511 209 A HA 0.596 4.916 4.320 0.001 0.000 0.242 209 A C 0.344 177.668 177.584 -0.433 0.000 1.069 209 A CA 0.659 52.511 52.037 -0.308 0.000 0.763 209 A CB 0.269 19.077 19.000 -0.320 0.000 1.001 209 A HN 1.466 nan 8.150 nan 0.000 0.498 210 H N 2.053 120.592 119.070 -0.885 0.000 2.744 210 H HA 0.409 4.965 4.556 0.000 0.000 0.339 210 H C -1.056 173.766 175.328 -0.844 0.000 1.004 210 H CA -0.531 54.984 56.048 -0.888 0.000 1.257 210 H CB 0.887 29.968 29.762 -1.135 0.000 1.552 210 H HN 0.731 nan 8.280 nan 0.000 0.522 211 Y N 2.683 122.795 120.300 -0.313 0.000 2.457 211 Y HA 0.281 4.831 4.550 -0.001 0.000 0.263 211 Y C 1.255 177.077 175.900 -0.130 0.000 1.164 211 Y CA 0.387 58.345 58.100 -0.238 0.000 1.274 211 Y CB 1.215 39.676 38.460 0.002 0.000 1.097 211 Y HN 0.608 nan 8.280 nan 0.000 0.523 212 G N -0.812 107.739 108.800 -0.415 0.000 3.021 212 G HA2 0.515 4.475 3.960 0.001 0.000 0.290 212 G HA3 0.515 4.475 3.960 0.001 0.000 0.290 212 G C -1.696 172.803 174.900 -0.668 0.000 1.291 212 G CA -0.595 44.204 45.100 -0.501 0.000 0.834 212 G HN -0.161 nan 8.290 nan 0.000 0.564 213 V N 0.174 119.845 119.914 -0.404 0.000 2.604 213 V HA 0.618 4.738 4.120 0.001 0.000 0.305 213 V C -1.509 174.576 176.094 -0.016 0.000 1.043 213 V CA -0.846 61.348 62.300 -0.177 0.000 0.888 213 V CB 1.955 33.668 31.823 -0.185 0.000 0.995 213 V HN 0.584 nan 8.190 nan 0.000 0.429 214 D N 5.494 125.982 120.400 0.147 0.000 2.329 214 D HA 0.367 5.007 4.640 0.001 0.000 0.232 214 D C -1.113 175.230 176.300 0.072 0.000 1.088 214 D CA 0.422 54.581 54.000 0.265 0.000 0.835 214 D CB 1.053 41.999 40.800 0.243 0.000 1.078 214 D HN 0.512 nan 8.370 nan 0.000 0.495 215 Y N 0.846 121.310 120.300 0.272 0.000 2.330 215 Y HA 0.447 4.998 4.550 0.001 0.000 0.336 215 Y C 0.840 176.880 175.900 0.234 0.000 1.036 215 Y CA -1.087 57.129 58.100 0.194 0.000 1.125 215 Y CB 1.297 39.832 38.460 0.124 0.000 1.194 215 Y HN 0.384 nan 8.280 nan 0.000 0.469 216 A N 4.211 127.238 122.820 0.345 0.000 2.540 216 A HA 0.372 4.692 4.320 0.001 0.000 0.239 216 A C -0.304 177.442 177.584 0.269 0.000 1.061 216 A CA 0.204 52.407 52.037 0.276 0.000 0.758 216 A CB -0.214 18.905 19.000 0.198 0.000 0.991 216 A HN 0.722 nan 8.150 nan 0.000 0.502 217 M N 3.822 123.571 119.600 0.249 0.000 2.274 217 M HA 0.450 4.931 4.480 0.001 0.000 0.272 217 M C -2.887 173.523 176.300 0.182 0.000 1.053 217 M CA -1.739 53.695 55.300 0.223 0.000 0.978 217 M CB 2.075 34.830 32.600 0.259 0.000 1.836 217 M HN 0.279 nan 8.290 nan 0.000 0.484 218 P HA 0.091 nan 4.420 nan 0.000 0.266 218 P C -1.061 176.315 177.300 0.126 0.000 1.195 218 P CA -0.008 63.169 63.100 0.127 0.000 0.768 218 P CB 0.406 32.173 31.700 0.112 0.000 0.838 219 E N 3.129 123.395 120.200 0.110 0.000 2.452 219 E HA -0.095 4.255 4.350 0.001 0.000 0.261 219 E C 0.233 176.895 176.600 0.104 0.000 0.987 219 E CA 0.206 56.668 56.400 0.102 0.000 0.926 219 E CB -0.305 29.444 29.700 0.082 0.000 0.934 219 E HN 0.345 nan 8.360 nan 0.000 0.452 220 N N 1.776 120.550 118.700 0.123 0.000 2.741 220 N HA -0.174 4.567 4.740 0.001 0.000 0.250 220 N C -1.138 174.504 175.510 0.219 0.000 1.115 220 N CA 1.063 54.213 53.050 0.167 0.000 0.724 220 N CB -1.481 37.050 38.487 0.073 0.000 1.090 220 N HN 0.281 nan 8.380 nan 0.000 0.558 221 S N 1.176 116.968 115.700 0.153 0.000 2.585 221 S HA 0.308 4.778 4.470 0.001 0.000 0.273 221 S C -1.858 172.715 174.600 -0.044 0.000 1.339 221 S CA -0.668 57.591 58.200 0.099 0.000 1.028 221 S CB 1.149 64.426 63.200 0.127 0.000 0.906 221 S HN 0.126 nan 8.310 nan 0.000 0.528 222 P HA 0.191 nan 4.420 nan 0.000 0.271 222 P C -1.127 175.647 177.300 -0.876 0.000 1.216 222 P CA -0.189 62.488 63.100 -0.705 0.000 0.771 222 P CB 0.457 31.686 31.700 -0.785 0.000 0.864 223 V N 5.130 124.468 119.914 -0.960 0.000 2.448 223 V HA 0.353 4.473 4.120 0.001 0.000 0.295 223 V C -0.352 175.063 176.094 -1.131 0.000 1.025 223 V CA -0.413 61.380 62.300 -0.845 0.000 0.859 223 V CB 0.766 32.442 31.823 -0.245 0.000 0.988 223 V HN 0.418 nan 8.190 nan 0.000 0.431 224 Y N 1.293 120.948 120.300 -1.076 0.000 2.549 224 Y HA 0.526 5.077 4.550 0.000 0.000 0.339 224 Y C 0.761 176.514 175.900 -0.245 0.000 1.053 224 Y CA -0.792 56.918 58.100 -0.651 0.000 1.105 224 Y CB 1.811 39.810 38.460 -0.767 0.000 1.258 224 Y HN 0.541 nan 8.280 nan 0.000 0.478 225 S N 1.334 117.022 115.700 -0.020 0.000 2.549 225 S HA 0.147 4.618 4.470 0.001 0.000 0.283 225 S C 0.766 175.541 174.600 0.291 0.000 1.320 225 S CA -0.381 57.861 58.200 0.070 0.000 1.058 225 S CB 0.101 63.331 63.200 0.050 0.000 0.882 225 S HN 0.724 nan 8.310 nan 0.000 0.498 226 L N 3.650 125.139 121.223 0.444 0.000 2.554 226 L HA 0.164 4.504 4.340 0.001 0.000 0.226 226 L C 1.231 178.262 176.870 0.269 0.000 1.137 226 L CA 0.317 55.362 54.840 0.341 0.000 0.863 226 L CB -0.067 42.169 42.059 0.294 0.000 0.985 226 L HN 0.607 nan 8.230 nan 0.000 0.451 227 T N -1.520 113.194 114.554 0.266 0.000 2.900 227 T HA 0.250 4.600 4.350 0.001 0.000 0.303 227 T C -1.167 173.613 174.700 0.132 0.000 1.142 227 T CA -0.833 61.393 62.100 0.211 0.000 1.007 227 T CB 1.535 70.563 68.868 0.267 0.000 1.156 227 T HN -0.164 nan 8.240 nan 0.000 0.490 228 D N 1.438 121.893 120.400 0.091 0.000 2.414 228 D HA 0.565 5.205 4.640 0.001 0.000 0.242 228 D C 0.693 177.026 176.300 0.055 0.000 1.129 228 D CA 0.937 54.971 54.000 0.058 0.000 0.885 228 D CB 1.156 41.978 40.800 0.037 0.000 1.198 228 D HN 0.937 nan 8.370 nan 0.000 0.437 229 G N 0.322 109.146 108.800 0.041 0.000 2.336 229 G HA2 0.351 4.311 3.960 0.001 0.000 0.286 229 G HA3 0.351 4.311 3.960 0.001 0.000 0.286 229 G C -1.343 173.575 174.900 0.029 0.000 1.269 229 G CA -0.667 44.449 45.100 0.026 0.000 0.873 229 G HN 0.385 nan 8.290 nan 0.000 0.494 230 T N 0.317 114.888 114.554 0.028 0.000 2.841 230 T HA 0.540 4.890 4.350 0.001 0.000 0.283 230 T C -0.083 174.658 174.700 0.069 0.000 1.000 230 T CA -0.331 61.793 62.100 0.040 0.000 0.977 230 T CB 1.829 70.715 68.868 0.031 0.000 0.979 230 T HN 0.675 nan 8.240 nan 0.000 0.446 231 V N 4.559 124.515 119.914 0.070 0.000 2.415 231 V HA 0.062 4.183 4.120 0.001 0.000 0.267 231 V C 1.548 177.700 176.094 0.097 0.000 1.042 231 V CA 0.103 62.457 62.300 0.090 0.000 1.000 231 V CB 0.365 32.229 31.823 0.067 0.000 1.015 231 V HN 0.885 nan 8.190 nan 0.000 0.478 232 V N 1.285 121.279 119.914 0.132 0.000 3.471 232 V HA 0.303 4.423 4.120 0.001 0.000 0.258 232 V C 0.426 176.588 176.094 0.113 0.000 1.192 232 V CA 0.597 62.973 62.300 0.127 0.000 1.116 232 V CB 0.247 32.173 31.823 0.172 0.000 0.792 232 V HN 0.773 nan 8.190 nan 0.000 0.459 233 Q N 0.649 120.525 119.800 0.127 0.000 2.353 233 Q HA 0.721 5.061 4.340 0.001 0.000 0.275 233 Q C -1.942 174.121 176.000 0.105 0.000 1.029 233 Q CA 0.186 56.054 55.803 0.108 0.000 0.848 233 Q CB 2.354 31.162 28.738 0.117 0.000 1.390 233 Q HN 0.667 nan 8.270 nan 0.000 0.401 234 A N 1.534 124.403 122.820 0.082 0.000 2.491 234 A HA 0.873 5.193 4.320 0.001 0.000 0.293 234 A C -0.372 177.258 177.584 0.076 0.000 1.047 234 A CA 0.314 52.395 52.037 0.075 0.000 0.735 234 A CB 1.213 20.254 19.000 0.068 0.000 1.281 234 A HN 1.374 nan 8.150 nan 0.000 0.398 235 G N 0.714 109.561 108.800 0.080 0.000 2.320 235 G HA2 0.247 4.208 3.960 0.001 0.000 0.274 235 G HA3 0.247 4.208 3.960 0.001 0.000 0.274 235 G C -0.858 174.128 174.900 0.143 0.000 1.324 235 G CA -0.326 44.849 45.100 0.125 0.000 0.957 235 G HN 1.642 nan 8.290 nan 0.000 0.481 236 W N 1.759 123.066 121.300 0.013 0.000 2.253 236 W HA 0.553 5.214 4.660 0.001 0.000 0.322 236 W C 0.303 176.821 176.519 -0.001 0.000 1.342 236 W CA 0.633 57.980 57.345 0.004 0.000 1.218 236 W CB 1.313 30.774 29.460 0.001 0.000 1.205 236 W HN 0.641 nan 8.180 nan 0.000 0.551 237 S N 4.605 119.832 115.700 -0.788 0.000 2.499 237 S HA 0.140 4.610 4.470 0.001 0.000 0.279 237 S C 0.479 174.676 174.600 -0.672 0.000 1.219 237 S CA -0.498 57.363 58.200 -0.565 0.000 1.062 237 S CB 0.593 63.471 63.200 -0.537 0.000 0.978 237 S HN 0.540 nan 8.310 nan 0.000 0.489 238 N N 3.237 121.753 118.700 -0.307 0.000 2.313 238 N HA 0.164 4.905 4.740 0.001 0.000 0.207 238 N C -0.920 174.117 175.510 -0.789 0.000 1.141 238 N CA 0.306 53.113 53.050 -0.405 0.000 0.830 238 N CB 0.044 38.343 38.487 -0.314 0.000 1.008 238 N HN 0.668 nan 8.380 nan 0.000 0.481 239 Y N -1.390 118.789 120.300 -0.202 0.000 2.715 239 Y HA 0.357 4.907 4.550 -0.000 0.000 0.255 239 Y C 1.447 177.217 175.900 -0.216 0.000 1.139 239 Y CA -0.362 57.638 58.100 -0.167 0.000 1.151 239 Y CB 0.677 39.044 38.460 -0.155 0.000 1.201 239 Y HN 0.044 nan 8.280 nan 0.000 0.556 240 G N -0.270 108.418 108.800 -0.187 0.000 2.175 240 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 240 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 240 G C 1.317 176.134 174.900 -0.138 0.000 0.982 240 G CA 0.168 45.193 45.100 -0.126 0.000 0.641 240 G HN 0.646 nan 8.290 nan 0.000 0.527 241 G N 0.271 108.837 108.800 -0.391 0.000 2.848 241 G HA2 0.499 4.459 3.960 0.001 0.000 0.208 241 G HA3 0.499 4.459 3.960 0.001 0.000 0.208 241 G C 1.747 176.351 174.900 -0.494 0.000 1.152 241 G CA 1.545 46.302 45.100 -0.571 0.000 0.789 241 G HN 2.000 nan 8.290 nan 0.000 0.531 242 G N 0.901 109.384 108.800 -0.530 0.000 2.594 242 G HA2 -0.333 3.628 3.960 0.001 0.000 0.297 242 G HA3 -0.333 3.628 3.960 0.001 0.000 0.297 242 G C 0.063 174.674 174.900 -0.481 0.000 1.273 242 G CA -0.044 44.680 45.100 -0.627 0.000 0.974 242 G HN 0.432 nan 8.290 nan 0.000 0.552 243 N N 2.084 120.805 118.700 0.036 0.000 2.399 243 N HA 0.267 5.008 4.740 0.001 0.000 0.259 243 N C 0.238 175.758 175.510 0.016 0.000 1.160 243 N CA 0.507 53.635 53.050 0.130 0.000 0.946 243 N CB 1.176 39.799 38.487 0.225 0.000 1.156 243 N HN 0.716 nan 8.380 nan 0.000 0.489 244 Q N 1.553 121.326 119.800 -0.045 0.000 2.377 244 Q HA 0.531 4.871 4.340 0.001 0.000 0.271 244 Q C -1.523 174.495 176.000 0.031 0.000 1.077 244 Q CA -0.773 54.986 55.803 -0.072 0.000 0.820 244 Q CB 1.729 30.310 28.738 -0.262 0.000 1.347 244 Q HN 0.186 nan 8.270 nan 0.000 0.444 245 V N 2.360 122.352 119.914 0.130 0.000 2.540 245 V HA 0.485 4.605 4.120 0.001 0.000 0.302 245 V C -0.665 175.637 176.094 0.347 0.000 1.035 245 V CA -0.545 61.868 62.300 0.188 0.000 0.873 245 V CB 2.028 33.928 31.823 0.129 0.000 0.992 245 V HN 0.868 nan 8.190 nan 0.000 0.428 246 T N 6.191 120.939 114.554 0.324 0.000 2.792 246 T HA 0.693 5.043 4.350 0.001 0.000 0.280 246 T C -0.436 174.458 174.700 0.323 0.000 0.990 246 T CA -0.149 62.212 62.100 0.435 0.000 0.960 246 T CB 0.980 70.103 68.868 0.426 0.000 0.939 246 T HN 0.384 nan 8.240 nan 0.000 0.439 247 I N 2.645 123.416 120.570 0.335 0.000 2.465 247 I HA 0.414 4.585 4.170 0.001 0.000 0.291 247 I C 0.086 176.295 176.117 0.154 0.000 1.014 247 I CA -0.945 60.495 61.300 0.233 0.000 1.093 247 I CB 2.121 40.277 38.000 0.259 0.000 1.267 247 I HN 0.339 nan 8.210 nan 0.000 0.431 248 K N 6.296 126.726 120.400 0.049 0.000 2.276 248 K HA 0.271 4.591 4.320 0.001 0.000 0.285 248 K C -0.328 176.172 176.600 -0.166 0.000 1.062 248 K CA -0.425 55.718 56.287 -0.240 0.000 0.918 248 K CB 0.721 33.076 32.500 -0.243 0.000 1.055 248 K HN 0.511 nan 8.250 nan 0.000 0.477 249 E N 2.156 122.227 120.200 -0.216 0.000 2.414 249 E HA 0.025 4.375 4.350 0.001 0.000 0.263 249 E C -0.239 176.301 176.600 -0.100 0.000 1.000 249 E CA -0.368 55.973 56.400 -0.099 0.000 0.914 249 E CB 0.746 30.387 29.700 -0.098 0.000 0.948 249 E HN 0.651 nan 8.360 nan 0.000 0.444 250 A N 4.128 126.926 122.820 -0.038 0.000 2.584 250 A HA -0.108 4.212 4.320 0.001 0.000 0.239 250 A C 0.230 177.787 177.584 -0.045 0.000 1.043 250 A CA 0.499 52.517 52.037 -0.032 0.000 0.756 250 A CB -0.494 18.503 19.000 -0.005 0.000 0.963 250 A HN 0.973 nan 8.150 nan 0.000 0.511 251 N N -0.425 118.245 118.700 -0.051 0.000 2.740 251 N HA -0.193 4.547 4.740 0.001 0.000 0.248 251 N C -0.208 175.264 175.510 -0.064 0.000 1.062 251 N CA 0.894 53.916 53.050 -0.047 0.000 0.704 251 N CB -1.313 37.158 38.487 -0.027 0.000 0.968 251 N HN 1.310 nan 8.380 nan 0.000 0.547 252 S N -1.617 114.021 115.700 -0.104 0.000 2.625 252 S HA 0.493 4.963 4.470 0.001 0.000 0.271 252 S C -0.648 173.836 174.600 -0.193 0.000 1.161 252 S CA -1.092 57.031 58.200 -0.128 0.000 0.820 252 S CB 1.507 64.625 63.200 -0.136 0.000 1.137 252 S HN 0.189 nan 8.310 nan 0.000 0.470 253 N N 0.859 119.455 118.700 -0.174 0.000 2.451 253 N HA 0.319 5.060 4.740 0.001 0.000 0.264 253 N C -1.025 174.327 175.510 -0.263 0.000 1.167 253 N CA -0.377 52.555 53.050 -0.196 0.000 0.898 253 N CB 0.129 38.578 38.487 -0.063 0.000 1.176 253 N HN 0.388 nan 8.380 nan 0.000 0.507 254 N N 0.578 119.035 118.700 -0.405 0.000 2.405 254 N HA 0.310 5.050 4.740 0.001 0.000 0.299 254 N C -1.152 173.987 175.510 -0.618 0.000 1.075 254 N CA -0.077 52.765 53.050 -0.348 0.000 0.884 254 N CB 1.192 39.534 38.487 -0.242 0.000 1.194 254 N HN 0.097 nan 8.380 nan 0.000 0.491 255 Y N -0.034 120.135 120.300 -0.218 0.000 2.512 255 Y HA 0.365 4.915 4.550 0.001 0.000 0.348 255 Y C -0.030 175.709 175.900 -0.267 0.000 0.990 255 Y CA -0.803 57.167 58.100 -0.216 0.000 1.033 255 Y CB 2.035 40.319 38.460 -0.295 0.000 1.259 255 Y HN 0.199 nan 8.280 nan 0.000 0.461 256 Q N 1.619 121.425 119.800 0.009 0.000 2.356 256 Q HA 0.340 4.680 4.340 0.001 0.000 0.270 256 Q C -1.677 174.394 176.000 0.118 0.000 1.058 256 Q CA -0.886 54.878 55.803 -0.065 0.000 0.802 256 Q CB 2.449 31.297 28.738 0.183 0.000 1.303 256 Q HN 0.530 nan 8.270 nan 0.000 0.444 257 W N 2.149 123.343 121.300 -0.177 0.000 2.573 257 W HA 0.388 5.048 4.660 -0.001 0.000 0.326 257 W C -0.943 175.512 176.519 -0.107 0.000 1.049 257 W CA -1.014 56.312 57.345 -0.032 0.000 1.220 257 W CB 0.810 30.249 29.460 -0.036 0.000 1.373 257 W HN 0.578 nan 8.180 nan 0.000 0.507 258 Y N 3.612 124.126 120.300 0.357 0.000 2.447 258 Y HA 0.418 4.969 4.550 0.001 0.000 0.325 258 Y C 0.396 176.380 175.900 0.139 0.000 0.976 258 Y CA -0.702 57.588 58.100 0.317 0.000 1.280 258 Y CB 0.964 39.608 38.460 0.307 0.000 1.104 258 Y HN 0.049 nan 8.280 nan 0.000 0.486 259 M N 1.657 121.366 119.600 0.181 0.000 2.654 259 M HA 0.371 4.852 4.480 0.001 0.000 0.310 259 M C -0.117 176.122 176.300 -0.100 0.000 1.211 259 M CA -0.503 54.670 55.300 -0.212 0.000 0.947 259 M CB 0.994 33.148 32.600 -0.743 0.000 1.647 259 M HN 0.796 nan 8.290 nan 0.000 0.481 260 H N -1.213 117.856 119.070 -0.002 0.000 2.839 260 H HA -0.143 4.413 4.556 0.000 0.000 0.298 260 H C -0.600 174.747 175.328 0.031 0.000 1.224 260 H CA -0.390 55.662 56.048 0.007 0.000 1.144 260 H CB -1.691 28.081 29.762 0.016 0.000 1.372 260 H HN 0.609 nan 8.280 nan 0.000 0.408 261 N N 0.786 119.578 118.700 0.154 0.000 2.408 261 N HA 0.123 4.863 4.740 0.001 0.000 0.260 261 N C 0.883 176.484 175.510 0.152 0.000 1.242 261 N CA -0.428 52.707 53.050 0.142 0.000 0.959 261 N CB 0.688 39.251 38.487 0.128 0.000 1.201 261 N HN 0.233 nan 8.380 nan 0.000 0.511 262 N N 0.752 119.538 118.700 0.143 0.000 2.440 262 N HA 0.060 4.800 4.740 0.001 0.000 0.264 262 N C 0.336 175.931 175.510 0.142 0.000 1.328 262 N CA -0.141 52.989 53.050 0.133 0.000 0.882 262 N CB -0.263 38.286 38.487 0.105 0.000 1.122 262 N HN 0.414 nan 8.380 nan 0.000 0.422 263 R N 1.030 121.613 120.500 0.138 0.000 2.570 263 R HA 0.128 4.468 4.340 0.001 0.000 0.277 263 R C -0.394 176.016 176.300 0.184 0.000 1.039 263 R CA 0.032 56.216 56.100 0.140 0.000 1.065 263 R CB -0.060 30.291 30.300 0.085 0.000 0.964 263 R HN 0.326 nan 8.270 nan 0.000 0.428 264 L N 3.286 124.583 121.223 0.123 0.000 2.379 264 L HA 0.308 4.648 4.340 0.001 0.000 0.269 264 L C 1.282 178.192 176.870 0.067 0.000 1.084 264 L CA -0.476 54.411 54.840 0.078 0.000 0.802 264 L CB 1.798 43.897 42.059 0.066 0.000 1.175 264 L HN 0.847 nan 8.230 nan 0.000 0.448 265 T N -2.057 112.502 114.554 0.009 0.000 3.091 265 T HA 0.320 4.670 4.350 0.001 0.000 0.277 265 T C -0.054 174.635 174.700 -0.018 0.000 0.996 265 T CA -0.228 61.871 62.100 -0.002 0.000 0.897 265 T CB -0.067 68.766 68.868 -0.058 0.000 1.109 265 T HN 0.368 nan 8.240 nan 0.000 0.534 266 V N -2.071 117.835 119.914 -0.013 0.000 3.102 266 V HA 0.932 5.053 4.120 0.001 0.000 0.312 266 V C -0.750 175.355 176.094 0.019 0.000 1.135 266 V CA -0.971 61.327 62.300 -0.003 0.000 1.022 266 V CB 1.903 33.717 31.823 -0.016 0.000 1.056 266 V HN 0.176 nan 8.190 nan 0.000 0.436 267 S N 0.768 116.483 115.700 0.024 0.000 2.600 267 S HA 0.855 5.325 4.470 0.001 0.000 0.300 267 S C 0.199 174.823 174.600 0.040 0.000 1.087 267 S CA -0.139 58.082 58.200 0.035 0.000 0.965 267 S CB 1.667 64.886 63.200 0.031 0.000 1.089 267 S HN 1.637 nan 8.310 nan 0.000 0.496 268 A N 0.571 123.420 122.820 0.049 0.000 2.565 268 A HA 0.477 4.797 4.320 0.001 0.000 0.237 268 A C 1.501 179.112 177.584 0.044 0.000 1.053 268 A CA 0.694 52.763 52.037 0.054 0.000 0.755 268 A CB -1.140 17.894 19.000 0.056 0.000 0.980 268 A HN 1.899 nan 8.150 nan 0.000 0.506 269 G N 1.868 110.695 108.800 0.046 0.000 2.258 269 G HA2 -0.202 3.759 3.960 0.001 0.000 0.233 269 G HA3 -0.202 3.759 3.960 0.001 0.000 0.233 269 G C 0.011 174.930 174.900 0.032 0.000 1.006 269 G CA 0.298 45.421 45.100 0.037 0.000 0.620 269 G HN 0.854 nan 8.290 nan 0.000 0.511 270 D N 1.984 122.403 120.400 0.031 0.000 2.455 270 D HA 0.384 5.024 4.640 0.001 0.000 0.241 270 D C 0.685 177.000 176.300 0.025 0.000 1.138 270 D CA 0.427 54.441 54.000 0.024 0.000 0.877 270 D CB 0.674 41.485 40.800 0.019 0.000 1.187 270 D HN 0.187 nan 8.370 nan 0.000 0.451 271 K N 1.332 121.744 120.400 0.019 0.000 2.234 271 K HA 0.361 4.682 4.320 0.001 0.000 0.282 271 K C -0.145 176.465 176.600 0.016 0.000 1.039 271 K CA -0.646 55.652 56.287 0.018 0.000 0.928 271 K CB 1.412 33.921 32.500 0.014 0.000 1.039 271 K HN 0.290 nan 8.250 nan 0.000 0.470 272 V N -0.456 119.471 119.914 0.021 0.000 2.864 272 V HA 0.581 4.701 4.120 0.001 0.000 0.314 272 V C -0.339 175.769 176.094 0.023 0.000 1.073 272 V CA -1.141 61.170 62.300 0.018 0.000 0.956 272 V CB 2.060 33.894 31.823 0.018 0.000 1.023 272 V HN 0.453 nan 8.190 nan 0.000 0.435 273 K N 1.746 122.157 120.400 0.019 0.000 2.156 273 K HA 0.743 5.064 4.320 0.001 0.000 0.250 273 K C 0.129 176.748 176.600 0.032 0.000 0.955 273 K CA -0.249 56.051 56.287 0.021 0.000 0.855 273 K CB 2.004 34.509 32.500 0.008 0.000 1.101 273 K HN 1.182 nan 8.250 nan 0.000 0.434 274 A N 0.408 123.253 122.820 0.043 0.000 2.580 274 A HA 0.340 4.660 4.320 0.001 0.000 0.244 274 A C 1.221 178.816 177.584 0.018 0.000 1.045 274 A CA 1.398 53.468 52.037 0.056 0.000 0.761 274 A CB -0.894 18.137 19.000 0.051 0.000 0.962 274 A HN 0.945 nan 8.150 nan 0.000 0.512 275 G N 2.163 110.976 108.800 0.021 0.000 2.194 275 G HA2 -0.186 3.775 3.960 0.001 0.000 0.236 275 G HA3 -0.186 3.775 3.960 0.001 0.000 0.236 275 G C -0.085 174.783 174.900 -0.054 0.000 0.987 275 G CA 0.252 45.295 45.100 -0.095 0.000 0.635 275 G HN 0.834 nan 8.290 nan 0.000 0.520 276 D N 0.972 121.382 120.400 0.018 0.000 2.389 276 D HA 0.394 5.035 4.640 0.001 0.000 0.247 276 D C 0.728 177.062 176.300 0.056 0.000 1.128 276 D CA 0.119 54.138 54.000 0.032 0.000 0.884 276 D CB 0.884 41.683 40.800 -0.001 0.000 1.194 276 D HN 0.520 nan 8.370 nan 0.000 0.441 277 Q N 1.780 121.589 119.800 0.015 0.000 2.313 277 Q HA 0.176 4.516 4.340 0.001 0.000 0.266 277 Q C 0.831 176.670 176.000 -0.270 0.000 0.989 277 Q CA 0.032 55.673 55.803 -0.269 0.000 0.890 277 Q CB 0.529 29.037 28.738 -0.383 0.000 1.200 277 Q HN 0.650 nan 8.270 nan 0.000 0.396 278 I N 0.165 120.518 120.570 -0.362 0.000 4.323 278 I HA 0.624 4.795 4.170 0.001 0.000 0.328 278 I C 0.174 176.149 176.117 -0.236 0.000 1.310 278 I CA -0.244 60.899 61.300 -0.262 0.000 1.186 278 I CB 0.805 38.634 38.000 -0.285 0.000 1.130 278 I HN 0.452 nan 8.210 nan 0.000 0.411 279 A N 0.046 122.660 122.820 -0.344 0.000 2.536 279 A HA 0.715 5.036 4.320 0.001 0.000 0.293 279 A C -2.195 175.136 177.584 -0.421 0.000 1.119 279 A CA -0.437 51.465 52.037 -0.225 0.000 0.654 279 A CB 0.551 19.505 19.000 -0.078 0.000 1.291 279 A HN 0.161 nan 8.150 nan 0.000 0.439 280 Y N 1.048 121.292 120.300 -0.094 0.000 2.377 280 Y HA 0.524 5.075 4.550 0.000 0.000 0.339 280 Y C 1.131 177.022 175.900 -0.015 0.000 1.011 280 Y CA 0.109 58.165 58.100 -0.075 0.000 1.093 280 Y CB 2.081 40.513 38.460 -0.048 0.000 1.201 280 Y HN 0.794 nan 8.280 nan 0.000 0.455 281 S N 1.240 117.021 115.700 0.135 0.000 2.585 281 S HA 0.728 5.198 4.470 0.001 0.000 0.273 281 S C 0.310 174.984 174.600 0.123 0.000 1.339 281 S CA -0.179 58.097 58.200 0.128 0.000 1.028 281 S CB 1.218 64.504 63.200 0.143 0.000 0.906 281 S HN 0.896 nan 8.310 nan 0.000 0.528 282 G N -0.097 108.759 108.800 0.093 0.000 3.075 282 G HA2 0.597 4.557 3.960 0.001 0.000 0.253 282 G HA3 0.597 4.557 3.960 0.001 0.000 0.253 282 G C -0.927 174.007 174.900 0.056 0.000 1.353 282 G CA -0.986 44.163 45.100 0.082 0.000 1.051 282 G HN 0.794 nan 8.290 nan 0.000 0.553 283 S N -0.360 115.387 115.700 0.080 0.000 2.407 283 S HA 0.569 5.040 4.470 0.001 0.000 0.166 283 S C -0.297 174.378 174.600 0.125 0.000 1.445 283 S CA -0.355 57.921 58.200 0.126 0.000 1.260 283 S CB 0.735 64.007 63.200 0.119 0.000 1.401 283 S HN 0.788 nan 8.310 nan 0.000 0.379 284 T N 0.141 114.768 114.554 0.121 0.000 2.645 284 T HA 0.817 5.167 4.350 0.001 0.000 0.300 284 T C 0.173 174.805 174.700 -0.113 0.000 1.210 284 T CA 0.712 62.840 62.100 0.045 0.000 1.034 284 T CB 1.127 70.026 68.868 0.053 0.000 1.537 284 T HN 1.091 nan 8.240 nan 0.000 0.492 285 G N 1.438 109.984 108.800 -0.423 0.000 2.508 285 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 285 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 285 G C 0.432 175.156 174.900 -0.293 0.000 1.287 285 G CA 0.390 44.996 45.100 -0.825 0.000 0.916 285 G HN 0.714 nan 8.290 nan 0.000 0.574 286 N N 0.416 118.988 118.700 -0.213 0.000 2.396 286 N HA 0.047 4.787 4.740 0.001 0.000 0.180 286 N C 1.070 176.434 175.510 -0.242 0.000 1.028 286 N CA 1.415 54.335 53.050 -0.217 0.000 0.893 286 N CB 0.180 38.487 38.487 -0.301 0.000 0.967 286 N HN 0.671 nan 8.380 nan 0.000 0.440 287 S N -0.204 115.384 115.700 -0.186 0.000 2.501 287 S HA 0.270 4.740 4.470 0.001 0.000 0.301 287 S C 0.961 175.547 174.600 -0.022 0.000 1.096 287 S CA -0.705 57.400 58.200 -0.158 0.000 1.063 287 S CB 1.358 64.401 63.200 -0.261 0.000 1.042 287 S HN 0.263 nan 8.310 nan 0.000 0.494 288 T N 1.567 116.118 114.554 -0.005 0.000 3.144 288 T HA 0.454 4.804 4.350 0.001 0.000 0.249 288 T C 0.636 175.399 174.700 0.104 0.000 1.089 288 T CA 0.066 62.198 62.100 0.053 0.000 0.989 288 T CB -0.226 68.655 68.868 0.022 0.000 0.992 288 T HN 0.745 nan 8.240 nan 0.000 0.540 289 A N 2.625 125.514 122.820 0.116 0.000 2.371 289 A HA 0.575 4.896 4.320 0.001 0.000 0.257 289 A C -2.543 175.224 177.584 0.306 0.000 1.089 289 A CA -1.768 50.361 52.037 0.154 0.000 0.794 289 A CB -0.032 19.024 19.000 0.093 0.000 1.029 289 A HN 0.223 nan 8.150 nan 0.000 0.488 290 P HA 0.199 nan 4.420 nan 0.000 0.265 290 P C -0.606 176.888 177.300 0.324 0.000 1.222 290 P CA 0.949 64.188 63.100 0.232 0.000 0.767 290 P CB 0.150 31.947 31.700 0.161 0.000 0.801 291 H N 0.568 119.758 119.070 0.200 0.000 3.024 291 H HA 0.390 4.946 4.556 0.001 0.000 0.324 291 H C -1.896 173.617 175.328 0.309 0.000 1.347 291 H CA -0.963 55.236 56.048 0.251 0.000 1.182 291 H CB 0.235 30.144 29.762 0.245 0.000 1.889 291 H HN -0.004 nan 8.280 nan 0.000 0.528 292 V N 1.990 122.096 119.914 0.319 0.000 2.398 292 V HA 0.161 4.281 4.120 0.001 0.000 0.286 292 V C -0.158 176.259 176.094 0.539 0.000 1.026 292 V CA -0.522 61.991 62.300 0.355 0.000 0.868 292 V CB 0.903 32.997 31.823 0.452 0.000 0.982 292 V HN 0.889 nan 8.190 nan 0.000 0.443 293 H N 4.943 124.255 119.070 0.403 0.000 2.640 293 H HA 0.484 5.040 4.556 0.000 0.000 0.297 293 H C -1.213 174.314 175.328 0.333 0.000 1.073 293 H CA -0.483 55.823 56.048 0.430 0.000 1.305 293 H CB 0.696 30.715 29.762 0.428 0.000 1.404 293 H HN 0.532 nan 8.280 nan 0.000 0.459 294 F N 4.847 124.779 119.950 -0.030 0.000 2.436 294 F HA 0.358 4.886 4.527 0.001 0.000 0.340 294 F C -0.961 174.690 175.800 -0.249 0.000 1.113 294 F CA -0.533 57.388 58.000 -0.132 0.000 1.022 294 F CB 1.489 40.462 39.000 -0.046 0.000 1.128 294 F HN 0.672 nan 8.300 nan 0.000 0.466 295 Q N 6.179 125.315 119.800 -1.107 0.000 2.315 295 Q HA 0.433 4.773 4.340 0.001 0.000 0.273 295 Q C -1.708 173.699 176.000 -0.988 0.000 1.053 295 Q CA -0.952 54.402 55.803 -0.748 0.000 0.817 295 Q CB 1.864 30.574 28.738 -0.047 0.000 1.326 295 Q HN 0.868 nan 8.270 nan 0.000 0.423 296 R N 3.758 123.833 120.500 -0.707 0.000 2.562 296 R HA 0.645 4.986 4.340 0.001 0.000 0.298 296 R C -1.307 174.793 176.300 -0.333 0.000 0.961 296 R CA -0.382 55.400 56.100 -0.530 0.000 0.881 296 R CB 1.315 31.353 30.300 -0.436 0.000 1.159 296 R HN 0.722 nan 8.270 nan 0.000 0.450 297 M N 1.452 120.881 119.600 -0.284 0.000 2.530 297 M HA 0.375 4.855 4.480 0.001 0.000 0.307 297 M C -0.986 175.261 176.300 -0.089 0.000 1.161 297 M CA -0.608 54.586 55.300 -0.176 0.000 0.903 297 M CB 2.760 35.198 32.600 -0.269 0.000 1.711 297 M HN 0.440 nan 8.290 nan 0.000 0.451 298 S N 0.735 116.421 115.700 -0.023 0.000 2.605 298 S HA 0.751 5.221 4.470 0.001 0.000 0.308 298 S C 0.524 175.131 174.600 0.012 0.000 1.113 298 S CA 0.007 58.196 58.200 -0.019 0.000 1.049 298 S CB 1.630 64.815 63.200 -0.025 0.000 1.001 298 S HN 1.109 nan 8.310 nan 0.000 0.480 299 G N 1.761 110.521 108.800 -0.065 0.000 2.238 299 G HA2 0.153 4.113 3.960 0.001 0.000 0.217 299 G HA3 0.153 4.113 3.960 0.001 0.000 0.217 299 G C 0.324 174.904 174.900 -0.533 0.000 0.996 299 G CA -0.012 44.993 45.100 -0.159 0.000 0.632 299 G HN 1.466 nan 8.290 nan 0.000 0.503 300 G N -1.109 107.235 108.800 -0.759 0.000 2.313 300 G HA2 0.523 4.483 3.960 0.001 0.000 0.296 300 G HA3 0.523 4.483 3.960 0.001 0.000 0.296 300 G C -1.358 172.914 174.900 -1.047 0.000 1.356 300 G CA -0.380 44.007 45.100 -1.188 0.000 0.833 300 G HN 0.790 nan 8.290 nan 0.000 0.552 301 I N 1.275 121.292 120.570 -0.922 0.000 2.315 301 I HA 0.644 4.814 4.170 0.001 0.000 0.291 301 I C 0.757 176.726 176.117 -0.246 0.000 1.006 301 I CA 0.442 61.340 61.300 -0.670 0.000 1.265 301 I CB 1.207 38.860 38.000 -0.578 0.000 1.387 301 I HN 1.235 nan 8.210 nan 0.000 0.475 302 G N 4.332 112.925 108.800 -0.346 0.000 2.345 302 G HA2 -0.105 3.856 3.960 0.001 0.000 0.310 302 G HA3 -0.105 3.856 3.960 0.001 0.000 0.310 302 G C -0.157 174.581 174.900 -0.270 0.000 1.476 302 G CA -0.769 44.239 45.100 -0.153 0.000 0.978 302 G HN 0.435 nan 8.290 nan 0.000 0.656 303 N N 0.304 118.847 118.700 -0.261 0.000 2.205 303 N HA -0.139 4.601 4.740 0.001 0.000 0.186 303 N C 2.459 177.672 175.510 -0.495 0.000 1.015 303 N CA 1.657 54.377 53.050 -0.550 0.000 0.862 303 N CB -0.067 37.799 38.487 -1.036 0.000 0.986 303 N HN 0.795 nan 8.380 nan 0.000 0.429 304 Q N -0.186 119.357 119.800 -0.429 0.000 2.364 304 Q HA -0.143 4.197 4.340 0.001 0.000 0.207 304 Q C 0.526 176.207 176.000 -0.531 0.000 0.970 304 Q CA 1.218 56.739 55.803 -0.469 0.000 0.888 304 Q CB -0.455 27.957 28.738 -0.543 0.000 0.951 304 Q HN 0.483 nan 8.270 nan 0.000 0.469 305 Y N 0.869 121.060 120.300 -0.182 0.000 2.457 305 Y HA 0.458 5.010 4.550 0.002 0.000 0.263 305 Y C 1.208 177.025 175.900 -0.138 0.000 1.164 305 Y CA -0.240 57.767 58.100 -0.154 0.000 1.274 305 Y CB 0.079 38.422 38.460 -0.194 0.000 1.097 305 Y HN 0.142 nan 8.280 nan 0.000 0.523 306 A N 1.281 124.090 122.820 -0.019 0.000 2.498 306 A HA 0.454 4.774 4.320 0.001 0.000 0.239 306 A C 0.164 177.802 177.584 0.089 0.000 1.068 306 A CA -0.041 52.021 52.037 0.040 0.000 0.766 306 A CB -0.143 18.976 19.000 0.199 0.000 1.003 306 A HN 0.202 nan 8.150 nan 0.000 0.497 307 V N -0.051 119.851 119.914 -0.020 0.000 3.001 307 V HA 0.551 4.671 4.120 0.001 0.000 0.314 307 V C -0.198 175.596 176.094 -0.499 0.000 1.099 307 V CA -1.175 61.050 62.300 -0.126 0.000 0.989 307 V CB 1.773 33.524 31.823 -0.120 0.000 1.040 307 V HN 0.804 nan 8.190 nan 0.000 0.434 308 D N 3.928 123.879 120.400 -0.748 0.000 2.434 308 D HA 0.220 4.860 4.640 0.001 0.000 0.252 308 D C -1.497 174.499 176.300 -0.507 0.000 1.185 308 D CA -1.360 51.948 54.000 -1.153 0.000 0.886 308 D CB 1.821 42.246 40.800 -0.625 0.000 1.148 308 D HN 0.578 nan 8.370 nan 0.000 0.483 309 P HA 0.024 nan 4.420 nan 0.000 0.255 309 P C 1.079 178.427 177.300 0.080 0.000 1.248 309 P CA 0.096 63.181 63.100 -0.025 0.000 0.807 309 P CB 0.364 32.148 31.700 0.141 0.000 1.150 310 T N 0.814 115.353 114.554 -0.025 0.000 2.635 310 T HA -0.164 4.186 4.350 0.001 0.000 0.267 310 T C 2.046 176.765 174.700 0.031 0.000 1.040 310 T CA 2.542 64.651 62.100 0.015 0.000 1.156 310 T CB -0.785 68.071 68.868 -0.020 0.000 0.863 310 T HN 0.358 nan 8.240 nan 0.000 0.430 311 S N 0.615 116.329 115.700 0.023 0.000 2.402 311 S HA -0.118 4.352 4.470 0.001 0.000 0.229 311 S C 1.917 176.548 174.600 0.053 0.000 1.021 311 S CA 0.785 59.000 58.200 0.025 0.000 0.974 311 S CB -0.886 62.323 63.200 0.015 0.000 0.800 311 S HN 0.564 nan 8.310 nan 0.000 0.484 312 Y N 2.393 122.681 120.300 -0.020 0.000 2.145 312 Y HA -0.011 4.540 4.550 0.001 0.000 0.286 312 Y C 2.020 177.903 175.900 -0.028 0.000 1.145 312 Y CA 1.460 59.557 58.100 -0.005 0.000 1.148 312 Y CB -0.482 38.002 38.460 0.040 0.000 0.981 312 Y HN 0.212 nan 8.280 nan 0.000 0.507 313 L N -0.684 120.546 121.223 0.012 0.000 2.046 313 L HA -0.143 4.197 4.340 0.001 0.000 0.208 313 L C 0.645 177.411 176.870 -0.174 0.000 1.077 313 L CA 1.364 56.130 54.840 -0.125 0.000 0.747 313 L CB -0.366 41.690 42.059 -0.005 0.000 0.896 313 L HN 0.360 nan 8.230 nan 0.000 0.432 314 Q N 0.000 119.739 119.800 -0.101 0.000 2.315 314 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 314 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 314 Q CB 0.000 28.663 28.738 -0.125 0.000 1.108 314 Q HN 0.000 nan 8.270 nan 0.000 0.481