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 3n70_1_H DATA FIRST_RESID 154 DATA SEQUENCE QYRRRLQQLS ETDIAVWLYG APGTGRXTGA RYLHQFGRNA QGEFVYRELT DATA SEQUENCE PDNAPQLNDF IALAQGGTLV LSHPEHLTRE QQYHLVQLQS QEHRPFRLIG DATA SEQUENCE IGDTSLVELA ASNHIIAELY YC 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 154 Q HA 0.000 nan 4.340 nan 0.000 0.214 154 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 154 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 154 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 155 Y N -0.033 120.258 120.300 -0.014 0.000 2.632 155 Y HA 0.384 4.933 4.550 -0.001 0.000 0.301 155 Y C 2.422 178.324 175.900 0.004 0.000 1.172 155 Y CA 1.765 59.864 58.100 -0.001 0.000 1.328 155 Y CB -1.022 37.438 38.460 0.001 0.000 1.016 155 Y HN 0.946 nan 8.280 nan 0.000 0.529 156 R N 0.552 121.040 120.500 -0.020 0.000 2.096 156 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 156 R C 2.463 178.784 176.300 0.034 0.000 1.127 156 R CA 2.152 58.237 56.100 -0.026 0.000 0.968 156 R CB -1.655 28.595 30.300 -0.082 0.000 0.861 156 R HN 0.841 nan 8.270 nan 0.000 0.440 157 R N -0.075 120.437 120.500 0.020 0.000 2.096 157 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 157 R C 2.818 179.145 176.300 0.045 0.000 1.127 157 R CA 2.405 58.522 56.100 0.028 0.000 0.968 157 R CB -1.738 28.570 30.300 0.013 0.000 0.861 157 R HN 0.793 nan 8.270 nan 0.000 0.440 158 R N 0.025 120.551 120.500 0.045 0.000 2.096 158 R HA 0.227 4.566 4.340 -0.001 0.000 0.235 158 R C 2.990 179.339 176.300 0.082 0.000 1.127 158 R CA 2.206 58.338 56.100 0.053 0.000 0.968 158 R CB -1.856 28.471 30.300 0.046 0.000 0.861 158 R HN 0.958 nan 8.270 nan 0.000 0.440 159 L N 0.013 121.308 121.223 0.119 0.000 2.083 159 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 159 L C 2.605 179.597 176.870 0.203 0.000 1.083 159 L CA 2.564 57.535 54.840 0.217 0.000 0.752 159 L CB -1.273 40.998 42.059 0.354 0.000 0.899 159 L HN 0.599 nan 8.230 nan 0.000 0.433 160 Q N -0.595 119.302 119.800 0.162 0.000 2.084 160 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 160 Q C 2.476 178.497 176.000 0.036 0.000 0.978 160 Q CA 2.637 58.489 55.803 0.082 0.000 0.844 160 Q CB -0.077 28.694 28.738 0.056 0.000 0.898 160 Q HN 0.887 nan 8.270 nan 0.000 0.426 161 Q N 0.642 120.469 119.800 0.044 0.000 2.084 161 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 161 Q C 2.121 178.140 176.000 0.032 0.000 0.978 161 Q CA 1.463 57.285 55.803 0.031 0.000 0.844 161 Q CB -0.799 27.959 28.738 0.033 0.000 0.898 161 Q HN 0.474 nan 8.270 nan 0.000 0.426 162 L N 1.275 122.527 121.223 0.048 0.000 2.083 162 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 162 L C 2.955 179.842 176.870 0.028 0.000 1.083 162 L CA 1.918 56.788 54.840 0.050 0.000 0.752 162 L CB -0.614 41.490 42.059 0.076 0.000 0.899 162 L HN 0.692 nan 8.230 nan 0.000 0.433 163 S N -0.209 115.492 115.700 0.003 0.000 2.368 163 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 163 S C 2.134 176.717 174.600 -0.027 0.000 1.030 163 S CA 1.343 59.516 58.200 -0.045 0.000 0.999 163 S CB -0.714 62.401 63.200 -0.141 0.000 0.844 163 S HN 0.525 nan 8.310 nan 0.000 0.459 164 E N 2.018 122.209 120.200 -0.016 0.000 2.077 164 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 164 E C 1.394 177.992 176.600 -0.003 0.000 0.989 164 E CA 1.483 57.877 56.400 -0.009 0.000 0.800 164 E CB -1.991 27.707 29.700 -0.003 0.000 0.746 164 E HN 0.950 nan 8.360 nan 0.000 0.452 165 T N 1.714 116.271 114.554 0.005 0.000 2.919 165 T HA 0.310 4.659 4.350 -0.001 0.000 0.302 165 T C 0.833 175.535 174.700 0.003 0.000 1.031 165 T CA 0.191 62.296 62.100 0.008 0.000 1.127 165 T CB 0.359 69.238 68.868 0.018 0.000 0.952 165 T HN 0.338 nan 8.240 nan 0.000 0.540 166 D N 1.075 121.471 120.400 -0.006 0.000 2.355 166 D HA 0.119 4.758 4.640 -0.001 0.000 0.218 166 D C 1.205 177.505 176.300 0.000 0.000 1.004 166 D CA 0.427 54.417 54.000 -0.016 0.000 0.880 166 D CB -1.152 39.618 40.800 -0.050 0.000 0.911 166 D HN 0.706 nan 8.370 nan 0.000 0.528 167 I N 0.935 121.512 120.570 0.012 0.000 3.332 167 I HA 0.414 4.583 4.170 -0.001 0.000 0.280 167 I C 1.048 177.192 176.117 0.046 0.000 1.285 167 I CA -0.280 61.035 61.300 0.024 0.000 1.347 167 I CB -0.480 37.539 38.000 0.032 0.000 1.353 167 I HN 0.329 nan 8.210 nan 0.000 0.611 168 A N 2.602 125.458 122.820 0.061 0.000 2.303 168 A HA 0.919 5.239 4.320 -0.001 0.000 0.317 168 A C -0.078 177.578 177.584 0.120 0.000 1.149 168 A CA 0.161 52.254 52.037 0.093 0.000 0.822 168 A CB 0.480 19.539 19.000 0.098 0.000 1.131 168 A HN 2.717 nan 8.150 nan 0.000 0.493 169 V N 1.667 121.668 119.914 0.145 0.000 2.715 169 V HA 0.759 4.878 4.120 -0.001 0.000 0.310 169 V C -0.650 175.593 176.094 0.249 0.000 1.054 169 V CA -0.999 61.403 62.300 0.169 0.000 0.928 169 V CB 1.657 33.555 31.823 0.125 0.000 1.007 169 V HN 1.026 nan 8.190 nan 0.000 0.437 170 W N 6.737 128.070 121.300 0.054 0.000 2.538 170 W HA 0.652 5.312 4.660 -0.001 0.000 0.322 170 W C -2.406 174.147 176.519 0.057 0.000 1.028 170 W CA -0.894 56.484 57.345 0.055 0.000 1.228 170 W CB 1.797 31.286 29.460 0.049 0.000 1.356 170 W HN 0.496 nan 8.180 nan 0.000 0.452 171 L N 7.091 127.931 121.223 -0.638 0.000 2.272 171 L HA 0.378 4.718 4.340 -0.001 0.000 0.289 171 L C 0.043 176.491 176.870 -0.703 0.000 1.032 171 L CA -0.711 53.839 54.840 -0.485 0.000 0.810 171 L CB -0.008 41.882 42.059 -0.281 0.000 1.205 171 L HN 0.461 nan 8.230 nan 0.000 0.422 172 Y N 0.955 121.038 120.300 -0.361 0.000 2.334 172 Y HA 0.815 5.364 4.550 -0.001 0.000 0.336 172 Y C 0.489 176.334 175.900 -0.091 0.000 0.960 172 Y CA -0.572 57.410 58.100 -0.196 0.000 1.164 172 Y CB 1.750 40.227 38.460 0.028 0.000 1.155 172 Y HN 0.691 nan 8.280 nan 0.000 0.478 173 G N 0.577 109.330 108.800 -0.079 0.000 2.698 173 G HA2 0.740 4.700 3.960 -0.001 0.000 0.293 173 G HA3 0.740 4.700 3.960 -0.001 0.000 0.293 173 G C -0.499 174.392 174.900 -0.016 0.000 1.437 173 G CA -0.124 44.952 45.100 -0.040 0.000 0.852 173 G HN 1.844 nan 8.290 nan 0.000 0.499 174 A N 0.744 123.562 122.820 -0.004 0.000 2.366 174 A HA 0.719 5.038 4.320 -0.001 0.000 0.249 174 A C -2.162 175.423 177.584 0.002 0.000 1.084 174 A CA -0.837 51.204 52.037 0.006 0.000 0.794 174 A CB -0.157 18.847 19.000 0.007 0.000 1.034 174 A HN 0.420 nan 8.150 nan 0.000 0.491 175 P HA 0.310 nan 4.420 nan 0.000 0.268 175 P C 0.874 178.174 177.300 0.000 0.000 1.205 175 P CA 1.720 64.828 63.100 0.014 0.000 0.771 175 P CB 0.683 32.401 31.700 0.030 0.000 0.858 176 G N 0.844 109.638 108.800 -0.010 0.000 2.159 176 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.256 176 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.256 176 G C 1.134 176.020 174.900 -0.025 0.000 0.977 176 G CA 0.746 45.836 45.100 -0.018 0.000 0.652 176 G HN 0.737 nan 8.290 nan 0.000 0.531 177 T N -0.354 114.184 114.554 -0.028 0.000 2.833 177 T HA 0.434 4.783 4.350 -0.001 0.000 0.269 177 T C 3.054 177.729 174.700 -0.041 0.000 1.054 177 T CA 2.691 64.772 62.100 -0.033 0.000 1.135 177 T CB -0.381 68.464 68.868 -0.038 0.000 0.869 177 T HN 2.347 nan 8.240 nan 0.000 0.466 178 G N 1.740 110.510 108.800 -0.050 0.000 2.198 178 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 178 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 178 G C 0.302 175.168 174.900 -0.058 0.000 1.042 178 G CA 0.370 45.435 45.100 -0.057 0.000 0.791 178 G HN 1.051 nan 8.290 nan 0.000 0.502 182 G N 1.555 110.413 108.800 0.098 0.000 2.418 182 G HA2 0.094 4.053 3.960 -0.001 0.000 0.217 182 G HA3 0.094 4.053 3.960 -0.001 0.000 0.217 182 G C 1.707 176.746 174.900 0.232 0.000 1.158 182 G CA 1.384 46.606 45.100 0.204 0.000 0.771 182 G HN 0.718 nan 8.290 nan 0.000 0.545 183 A N 1.108 124.027 122.820 0.165 0.000 1.877 183 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 183 A C 2.470 180.268 177.584 0.357 0.000 1.186 183 A CA 1.647 53.826 52.037 0.236 0.000 0.620 183 A CB -0.369 18.753 19.000 0.204 0.000 0.822 183 A HN 0.377 nan 8.150 nan 0.000 0.443 184 R N -1.931 118.686 120.500 0.194 0.000 2.081 184 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 184 R C 2.228 178.556 176.300 0.048 0.000 1.131 184 R CA 1.631 57.682 56.100 -0.080 0.000 0.960 184 R CB -0.728 29.409 30.300 -0.273 0.000 0.856 184 R HN 0.736 nan 8.270 nan 0.000 0.436 185 Y N 1.938 122.253 120.300 0.025 0.000 2.181 185 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 185 Y C 2.141 178.152 175.900 0.185 0.000 1.146 185 Y CA 1.346 59.517 58.100 0.119 0.000 1.164 185 Y CB -0.119 38.444 38.460 0.171 0.000 0.982 185 Y HN -0.070 nan 8.280 nan 0.000 0.515 186 L N -0.595 120.672 121.223 0.074 0.000 2.046 186 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 186 L C 2.470 179.350 176.870 0.017 0.000 1.077 186 L CA 1.908 56.739 54.840 -0.016 0.000 0.747 186 L CB -0.775 41.345 42.059 0.101 0.000 0.896 186 L HN 0.366 nan 8.230 nan 0.000 0.432 187 H N -0.296 118.812 119.070 0.063 0.000 2.299 187 H HA -0.218 4.337 4.556 -0.001 0.000 0.302 187 H C 2.387 177.682 175.328 -0.055 0.000 1.078 187 H CA 2.061 58.168 56.048 0.098 0.000 1.323 187 H CB 0.135 30.132 29.762 0.392 0.000 1.381 187 H HN 0.202 nan 8.280 nan 0.000 0.498 188 Q N -0.661 119.091 119.800 -0.080 0.000 2.061 188 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 188 Q C 0.965 176.670 176.000 -0.492 0.000 0.984 188 Q CA 2.102 57.701 55.803 -0.341 0.000 0.846 188 Q CB -0.073 28.320 28.738 -0.576 0.000 0.902 188 Q HN 0.507 nan 8.270 nan 0.000 0.421 189 F N -0.277 119.571 119.950 -0.170 0.000 2.727 189 F HA 0.330 4.857 4.527 -0.001 0.000 0.302 189 F C 1.134 176.810 175.800 -0.207 0.000 1.097 189 F CA 0.086 57.965 58.000 -0.202 0.000 1.330 189 F CB -0.178 38.636 39.000 -0.309 0.000 1.084 189 F HN 0.016 nan 8.300 nan 0.000 0.578 190 G N -0.038 108.696 108.800 -0.110 0.000 2.634 190 G HA2 0.359 4.319 3.960 -0.001 0.000 0.255 190 G HA3 0.359 4.319 3.960 -0.001 0.000 0.255 190 G C 1.190 176.011 174.900 -0.131 0.000 1.205 190 G CA 0.063 45.089 45.100 -0.124 0.000 0.884 190 G HN 0.291 nan 8.290 nan 0.000 0.549 191 R N -0.719 119.724 120.500 -0.095 0.000 2.081 191 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 191 R C 1.904 178.148 176.300 -0.094 0.000 1.131 191 R CA 1.967 58.025 56.100 -0.070 0.000 0.960 191 R CB -1.877 28.397 30.300 -0.044 0.000 0.856 191 R HN 1.147 nan 8.270 nan 0.000 0.436 192 N N 0.786 119.402 118.700 -0.140 0.000 3.303 192 N HA 0.529 5.269 4.740 -0.001 0.000 0.304 192 N C 1.467 176.806 175.510 -0.285 0.000 1.302 192 N CA 0.577 53.546 53.050 -0.134 0.000 1.213 192 N CB -0.032 38.428 38.487 -0.045 0.000 1.481 192 N HN 0.823 nan 8.380 nan 0.000 0.546 193 A N 0.354 123.040 122.820 -0.222 0.000 1.902 193 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 193 A C 2.241 179.815 177.584 -0.016 0.000 1.181 193 A CA 1.832 53.754 52.037 -0.192 0.000 0.623 193 A CB -0.172 18.758 19.000 -0.117 0.000 0.818 193 A HN 0.808 nan 8.150 nan 0.000 0.443 194 Q N 0.360 120.160 119.800 -0.000 0.000 2.124 194 Q HA -0.012 4.328 4.340 -0.001 0.000 0.202 194 Q C 1.169 177.224 176.000 0.092 0.000 0.977 194 Q CA 1.190 57.019 55.803 0.043 0.000 0.850 194 Q CB -1.018 27.736 28.738 0.027 0.000 0.901 194 Q HN 0.439 nan 8.270 nan 0.000 0.429 195 G N 2.003 110.858 108.800 0.093 0.000 2.432 195 G HA2 0.067 4.027 3.960 -0.001 0.000 0.239 195 G HA3 0.067 4.027 3.960 -0.001 0.000 0.239 195 G C -0.783 174.281 174.900 0.274 0.000 1.291 195 G CA -0.172 45.015 45.100 0.146 0.000 0.863 195 G HN 0.457 nan 8.290 nan 0.000 0.560 196 E N 0.983 121.293 120.200 0.183 0.000 2.414 196 E HA 0.166 4.515 4.350 -0.001 0.000 0.263 196 E C -0.720 175.948 176.600 0.112 0.000 1.000 196 E CA -0.331 56.148 56.400 0.133 0.000 0.914 196 E CB 0.325 30.058 29.700 0.054 0.000 0.948 196 E HN 0.289 nan 8.360 nan 0.000 0.444 197 F N 5.971 125.742 119.950 -0.299 0.000 2.361 197 F HA 0.431 4.958 4.527 -0.001 0.000 0.364 197 F C -1.314 174.313 175.800 -0.288 0.000 1.120 197 F CA -0.927 56.685 58.000 -0.646 0.000 1.102 197 F CB 0.703 38.911 39.000 -1.320 0.000 1.183 197 F HN 0.223 nan 8.300 nan 0.000 0.476 198 V N 7.090 126.703 119.914 -0.503 0.000 2.384 198 V HA 0.286 4.406 4.120 -0.001 0.000 0.287 198 V C -1.109 174.716 176.094 -0.448 0.000 1.020 198 V CA -0.952 61.146 62.300 -0.336 0.000 0.850 198 V CB 0.904 32.568 31.823 -0.265 0.000 0.987 198 V HN 0.704 nan 8.190 nan 0.000 0.436 199 Y N 4.431 124.510 120.300 -0.369 0.000 2.341 199 Y HA 0.814 5.363 4.550 -0.001 0.000 0.338 199 Y C -0.123 175.604 175.900 -0.288 0.000 0.965 199 Y CA -0.683 57.233 58.100 -0.306 0.000 1.108 199 Y CB 1.184 39.597 38.460 -0.079 0.000 1.180 199 Y HN 0.805 nan 8.280 nan 0.000 0.458 200 R N 2.370 122.303 120.500 -0.945 0.000 2.686 200 R HA 0.841 5.180 4.340 -0.001 0.000 0.283 200 R C -1.200 174.562 176.300 -0.898 0.000 0.978 200 R CA -0.346 55.180 56.100 -0.958 0.000 0.897 200 R CB 0.495 30.250 30.300 -0.908 0.000 1.192 200 R HN 1.040 nan 8.270 nan 0.000 0.457 201 E N 2.482 122.255 120.200 -0.712 0.000 2.133 201 E HA 0.611 4.961 4.350 -0.001 0.000 0.274 201 E C -0.072 176.357 176.600 -0.285 0.000 0.930 201 E CA -0.757 55.364 56.400 -0.465 0.000 0.770 201 E CB 1.039 30.504 29.700 -0.392 0.000 1.104 201 E HN 0.611 nan 8.360 nan 0.000 0.403 202 L N 2.481 123.584 121.223 -0.200 0.000 2.485 202 L HA 0.404 4.744 4.340 -0.001 0.000 0.275 202 L C 0.609 177.290 176.870 -0.314 0.000 1.207 202 L CA 0.158 54.913 54.840 -0.141 0.000 0.855 202 L CB 0.752 42.809 42.059 -0.003 0.000 1.114 202 L HN 0.893 nan 8.230 nan 0.000 0.485 203 T N -0.636 113.729 114.554 -0.316 0.000 2.812 203 T HA 0.371 4.721 4.350 -0.001 0.000 0.294 203 T C -2.153 172.389 174.700 -0.263 0.000 1.159 203 T CA -1.311 60.545 62.100 -0.407 0.000 1.008 203 T CB 1.684 70.460 68.868 -0.154 0.000 1.289 203 T HN 0.291 nan 8.240 nan 0.000 0.514 204 P HA -0.037 nan 4.420 nan 0.000 0.217 204 P C 0.224 177.554 177.300 0.049 0.000 1.150 204 P CA 1.439 64.609 63.100 0.115 0.000 0.832 204 P CB -0.119 31.654 31.700 0.122 0.000 0.787 205 D N -2.023 118.385 120.400 0.013 0.000 2.392 205 D HA 0.040 4.680 4.640 -0.001 0.000 0.206 205 D C 2.098 178.407 176.300 0.015 0.000 1.046 205 D CA 0.750 54.759 54.000 0.014 0.000 0.865 205 D CB -1.154 39.654 40.800 0.013 0.000 0.969 205 D HN 0.157 nan 8.370 nan 0.000 0.509 206 N N 1.571 120.279 118.700 0.014 0.000 2.080 206 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 206 N C 2.058 177.608 175.510 0.066 0.000 1.036 206 N CA 1.522 54.618 53.050 0.077 0.000 0.846 206 N CB -0.992 37.535 38.487 0.067 0.000 1.015 206 N HN 0.230 nan 8.380 nan 0.000 0.423 207 A N 0.976 123.814 122.820 0.030 0.000 2.084 207 A HA -0.006 4.314 4.320 -0.001 0.000 0.221 207 A C -0.024 177.505 177.584 -0.090 0.000 1.161 207 A CA 1.911 53.949 52.037 0.001 0.000 0.653 207 A CB -1.174 17.856 19.000 0.049 0.000 0.802 207 A HN 0.503 nan 8.150 nan 0.000 0.457 208 P HA 0.004 nan 4.420 nan 0.000 0.226 208 P C 1.357 178.539 177.300 -0.196 0.000 1.153 208 P CA 1.779 64.821 63.100 -0.097 0.000 0.777 208 P CB -0.032 31.637 31.700 -0.052 0.000 0.794 209 Q N -0.495 119.107 119.800 -0.331 0.000 2.222 209 Q HA 0.209 4.548 4.340 -0.001 0.000 0.206 209 Q C 1.579 176.855 176.000 -1.206 0.000 0.877 209 Q CA 0.032 55.521 55.803 -0.523 0.000 0.958 209 Q CB -1.455 27.109 28.738 -0.290 0.000 1.075 209 Q HN 0.189 nan 8.270 nan 0.000 0.483 210 L N -0.069 120.563 121.223 -0.984 0.000 2.083 210 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 210 L C 1.580 178.139 176.870 -0.519 0.000 1.083 210 L CA 2.252 56.523 54.840 -0.948 0.000 0.752 210 L CB -0.205 41.644 42.059 -0.350 0.000 0.899 210 L HN 0.407 nan 8.230 nan 0.000 0.433 211 N N 0.365 118.884 118.700 -0.301 0.000 2.166 211 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 211 N C 1.432 176.883 175.510 -0.099 0.000 1.019 211 N CA 1.529 54.514 53.050 -0.109 0.000 0.856 211 N CB -0.423 38.060 38.487 -0.006 0.000 0.993 211 N HN 0.486 nan 8.380 nan 0.000 0.426 212 D N 0.054 120.355 120.400 -0.166 0.000 2.144 212 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 212 D C 1.705 178.086 176.300 0.135 0.000 0.984 212 D CA 0.686 54.672 54.000 -0.024 0.000 0.834 212 D CB -0.383 40.413 40.800 -0.008 0.000 0.955 212 D HN 0.219 nan 8.370 nan 0.000 0.465 213 F N 0.860 120.753 119.950 -0.096 0.000 2.134 213 F HA -0.016 4.511 4.527 -0.001 0.000 0.299 213 F C 2.495 178.171 175.800 -0.207 0.000 1.097 213 F CA -0.201 57.708 58.000 -0.151 0.000 1.264 213 F CB -1.264 37.633 39.000 -0.171 0.000 1.001 213 F HN -0.042 nan 8.300 nan 0.000 0.479 214 I N 0.046 120.597 120.570 -0.030 0.000 2.226 214 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 214 I C 2.589 178.666 176.117 -0.066 0.000 1.100 214 I CA 1.271 62.473 61.300 -0.163 0.000 1.374 214 I CB -0.527 37.435 38.000 -0.064 0.000 1.057 214 I HN 0.078 nan 8.210 nan 0.000 0.413 215 A N 0.224 123.050 122.820 0.009 0.000 1.877 215 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 215 A C 2.207 179.807 177.584 0.026 0.000 1.186 215 A CA 1.527 53.587 52.037 0.039 0.000 0.620 215 A CB -0.866 18.159 19.000 0.041 0.000 0.822 215 A HN 0.376 nan 8.150 nan 0.000 0.443 216 L N -0.254 120.978 121.223 0.015 0.000 2.083 216 L HA -0.038 4.301 4.340 -0.001 0.000 0.209 216 L C 2.666 179.514 176.870 -0.036 0.000 1.083 216 L CA 2.025 56.866 54.840 0.002 0.000 0.752 216 L CB -0.706 41.357 42.059 0.006 0.000 0.899 216 L HN 0.350 nan 8.230 nan 0.000 0.433 217 A N -0.816 121.937 122.820 -0.110 0.000 1.972 217 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 217 A C 1.592 179.104 177.584 -0.121 0.000 1.169 217 A CA 1.290 53.189 52.037 -0.229 0.000 0.635 217 A CB -1.265 17.419 19.000 -0.525 0.000 0.810 217 A HN 0.567 nan 8.150 nan 0.000 0.446 218 Q N -0.990 118.813 119.800 0.005 0.000 2.330 218 Q HA 0.400 4.740 4.340 -0.001 0.000 0.279 218 Q C 1.358 177.451 176.000 0.155 0.000 1.024 218 Q CA 0.730 56.659 55.803 0.209 0.000 0.900 218 Q CB -0.735 28.136 28.738 0.222 0.000 1.221 218 Q HN 2.148 nan 8.270 nan 0.000 0.396 219 G N 0.113 109.025 108.800 0.187 0.000 2.179 219 G HA2 0.116 4.075 3.960 -0.001 0.000 0.260 219 G HA3 0.116 4.075 3.960 -0.001 0.000 0.260 219 G C 0.682 175.667 174.900 0.143 0.000 0.977 219 G CA 0.607 45.786 45.100 0.132 0.000 0.641 219 G HN 2.051 nan 8.290 nan 0.000 0.533 220 G N -1.505 107.399 108.800 0.174 0.000 2.690 220 G HA2 0.706 4.665 3.960 -0.001 0.000 0.291 220 G HA3 0.706 4.665 3.960 -0.001 0.000 0.291 220 G C -0.346 174.670 174.900 0.193 0.000 1.403 220 G CA 0.439 45.691 45.100 0.252 0.000 0.864 220 G HN 0.673 nan 8.290 nan 0.000 0.480 221 T N 0.519 115.244 114.554 0.284 0.000 2.926 221 T HA 0.370 4.720 4.350 -0.001 0.000 0.307 221 T C -0.326 174.224 174.700 -0.250 0.000 1.059 221 T CA 0.158 62.305 62.100 0.078 0.000 1.122 221 T CB 1.211 70.176 68.868 0.163 0.000 0.972 221 T HN 0.453 nan 8.240 nan 0.000 0.545 222 L N 3.959 125.031 121.223 -0.250 0.000 2.333 222 L HA 0.657 4.996 4.340 -0.001 0.000 0.280 222 L C -1.076 175.644 176.870 -0.250 0.000 1.004 222 L CA -0.782 53.847 54.840 -0.353 0.000 0.820 222 L CB 1.430 43.209 42.059 -0.467 0.000 1.247 222 L HN 0.458 nan 8.230 nan 0.000 0.416 223 V N 6.257 126.003 119.914 -0.280 0.000 2.495 223 V HA 0.602 4.721 4.120 -0.001 0.000 0.298 223 V C -0.165 175.912 176.094 -0.028 0.000 1.031 223 V CA -0.599 61.643 62.300 -0.095 0.000 0.871 223 V CB 1.594 33.392 31.823 -0.042 0.000 0.988 223 V HN 0.660 nan 8.190 nan 0.000 0.432 224 L N 3.276 124.520 121.223 0.036 0.000 2.371 224 L HA 0.807 5.147 4.340 -0.001 0.000 0.262 224 L C -0.308 176.608 176.870 0.077 0.000 1.006 224 L CA -0.307 54.541 54.840 0.014 0.000 0.818 224 L CB 2.696 44.794 42.059 0.064 0.000 1.354 224 L HN 0.720 nan 8.230 nan 0.000 0.415 225 S N -1.443 114.265 115.700 0.014 0.000 2.570 225 S HA 0.466 4.935 4.470 -0.001 0.000 0.286 225 S C -0.670 173.996 174.600 0.110 0.000 1.099 225 S CA -0.790 57.426 58.200 0.028 0.000 0.913 225 S CB 1.452 64.583 63.200 -0.115 0.000 1.085 225 S HN 0.842 nan 8.310 nan 0.000 0.480 226 H N -1.035 118.142 119.070 0.178 0.000 2.677 226 H HA -0.088 4.468 4.556 -0.001 0.000 0.321 226 H C -2.273 173.225 175.328 0.283 0.000 1.171 226 H CA -0.313 55.878 56.048 0.238 0.000 1.139 226 H CB -1.606 28.291 29.762 0.226 0.000 1.515 226 H HN 0.405 nan 8.280 nan 0.000 0.423 227 P HA -0.132 nan 4.420 nan 0.000 0.225 227 P C 1.563 178.986 177.300 0.205 0.000 1.148 227 P CA 1.818 65.081 63.100 0.272 0.000 0.779 227 P CB 0.114 31.987 31.700 0.287 0.000 0.780 228 E N -0.684 119.629 120.200 0.187 0.000 2.204 228 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 228 E C 1.548 178.152 176.600 0.006 0.000 0.990 228 E CA 1.413 57.844 56.400 0.053 0.000 0.821 228 E CB -1.836 27.853 29.700 -0.018 0.000 0.750 228 E HN 0.460 nan 8.360 nan 0.000 0.477 229 H N -0.405 118.711 119.070 0.076 0.000 2.421 229 H HA 0.179 4.735 4.556 -0.001 0.000 0.298 229 H C 1.025 176.380 175.328 0.046 0.000 1.087 229 H CA 0.612 56.697 56.048 0.061 0.000 1.330 229 H CB -0.112 29.697 29.762 0.078 0.000 1.388 229 H HN 0.316 nan 8.280 nan 0.000 0.526 230 L N 1.178 122.495 121.223 0.158 0.000 2.485 230 L HA -0.045 4.294 4.340 -0.001 0.000 0.275 230 L C 0.700 177.605 176.870 0.059 0.000 1.207 230 L CA 0.207 55.105 54.840 0.097 0.000 0.855 230 L CB 0.588 42.697 42.059 0.084 0.000 1.114 230 L HN 0.207 nan 8.230 nan 0.000 0.485 231 T N 2.364 116.947 114.554 0.048 0.000 2.860 231 T HA 0.110 4.460 4.350 -0.001 0.000 0.299 231 T C 1.373 176.091 174.700 0.030 0.000 1.045 231 T CA 0.271 62.391 62.100 0.033 0.000 1.071 231 T CB 1.375 70.261 68.868 0.029 0.000 0.985 231 T HN 0.809 nan 8.240 nan 0.000 0.537 232 R N 1.646 122.158 120.500 0.020 0.000 2.081 232 R HA -0.025 4.315 4.340 -0.001 0.000 0.235 232 R C 2.468 178.785 176.300 0.027 0.000 1.131 232 R CA 2.437 58.547 56.100 0.017 0.000 0.960 232 R CB -1.908 28.396 30.300 0.007 0.000 0.856 232 R HN 0.902 nan 8.270 nan 0.000 0.436 233 E N 0.886 121.103 120.200 0.028 0.000 2.077 233 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 233 E C 2.093 178.740 176.600 0.078 0.000 0.989 233 E CA 1.453 57.875 56.400 0.037 0.000 0.800 233 E CB -0.570 29.141 29.700 0.019 0.000 0.746 233 E HN 0.852 nan 8.360 nan 0.000 0.452 234 Q N -0.734 119.112 119.800 0.076 0.000 2.084 234 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 234 Q C 2.610 178.662 176.000 0.087 0.000 0.978 234 Q CA 1.732 57.597 55.803 0.104 0.000 0.844 234 Q CB -0.064 28.712 28.738 0.062 0.000 0.898 234 Q HN 0.656 nan 8.270 nan 0.000 0.426 235 Q N -1.185 118.649 119.800 0.058 0.000 2.084 235 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 235 Q C 2.188 178.218 176.000 0.050 0.000 0.978 235 Q CA 2.094 57.922 55.803 0.042 0.000 0.844 235 Q CB -0.460 28.292 28.738 0.023 0.000 0.898 235 Q HN 0.678 nan 8.270 nan 0.000 0.426 236 Y N -0.374 119.962 120.300 0.060 0.000 2.181 236 Y HA -0.271 4.278 4.550 -0.001 0.000 0.288 236 Y C 1.919 177.888 175.900 0.116 0.000 1.146 236 Y CA 2.094 60.232 58.100 0.064 0.000 1.164 236 Y CB -1.324 37.165 38.460 0.048 0.000 0.982 236 Y HN 0.441 nan 8.280 nan 0.000 0.515 237 H N -0.618 118.461 119.070 0.015 0.000 2.353 237 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 237 H C 2.366 177.718 175.328 0.040 0.000 1.090 237 H CA 1.230 57.291 56.048 0.021 0.000 1.327 237 H CB -0.177 29.596 29.762 0.019 0.000 1.383 237 H HN 0.517 nan 8.280 nan 0.000 0.508 238 L N 0.495 121.719 121.223 0.002 0.000 2.046 238 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 238 L C 3.166 180.046 176.870 0.017 0.000 1.077 238 L CA 1.110 55.932 54.840 -0.029 0.000 0.747 238 L CB -0.398 41.670 42.059 0.015 0.000 0.896 238 L HN 0.369 nan 8.230 nan 0.000 0.432 239 V N -1.796 118.137 119.914 0.032 0.000 2.407 239 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 239 V C 2.458 178.560 176.094 0.013 0.000 1.055 239 V CA 2.005 64.317 62.300 0.019 0.000 1.049 239 V CB -0.460 31.374 31.823 0.018 0.000 0.662 239 V HN 0.299 nan 8.190 nan 0.000 0.455 240 Q N -0.053 119.771 119.800 0.041 0.000 2.050 240 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 240 Q C 2.181 178.185 176.000 0.006 0.000 0.980 240 Q CA 1.644 57.469 55.803 0.037 0.000 0.840 240 Q CB -0.339 28.446 28.738 0.078 0.000 0.898 240 Q HN 0.837 nan 8.270 nan 0.000 0.424 241 L N 0.263 121.485 121.223 -0.002 0.000 2.083 241 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 241 L C 2.408 179.160 176.870 -0.196 0.000 1.083 241 L CA 0.976 55.759 54.840 -0.095 0.000 0.752 241 L CB -0.442 41.548 42.059 -0.116 0.000 0.899 241 L HN 0.204 nan 8.230 nan 0.000 0.433 242 Q N 0.922 120.635 119.800 -0.146 0.000 2.124 242 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 242 Q C 1.109 177.043 176.000 -0.110 0.000 0.977 242 Q CA 1.418 57.133 55.803 -0.147 0.000 0.850 242 Q CB -0.340 28.365 28.738 -0.056 0.000 0.901 242 Q HN 0.519 nan 8.270 nan 0.000 0.429 243 S N 0.882 116.541 115.700 -0.068 0.000 2.410 243 S HA 0.542 5.011 4.470 -0.001 0.000 0.304 243 S C -0.283 174.290 174.600 -0.045 0.000 1.095 243 S CA -0.493 57.679 58.200 -0.046 0.000 1.089 243 S CB 0.415 63.601 63.200 -0.024 0.000 0.968 243 S HN 0.161 nan 8.310 nan 0.000 0.480 244 Q N 0.366 120.141 119.800 -0.043 0.000 2.630 244 Q HA 0.479 4.819 4.340 -0.001 0.000 0.295 244 Q C 0.933 176.935 176.000 0.003 0.000 0.944 244 Q CA -0.308 55.481 55.803 -0.024 0.000 0.766 244 Q CB 0.840 29.552 28.738 -0.043 0.000 1.471 244 Q HN 0.654 nan 8.270 nan 0.000 0.416 245 E N 0.447 120.663 120.200 0.026 0.000 2.077 245 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 245 E C 0.135 176.809 176.600 0.124 0.000 0.989 245 E CA 1.645 58.075 56.400 0.050 0.000 0.800 245 E CB -0.043 29.677 29.700 0.034 0.000 0.746 245 E HN 0.446 nan 8.360 nan 0.000 0.452 246 H N -0.727 118.324 119.070 -0.031 0.000 2.547 246 H HA 0.461 5.016 4.556 -0.001 0.000 0.342 246 H C -0.638 174.654 175.328 -0.059 0.000 1.048 246 H CA -1.033 54.994 56.048 -0.034 0.000 1.204 246 H CB 1.212 30.961 29.762 -0.022 0.000 1.493 246 H HN 0.165 nan 8.280 nan 0.000 0.511 247 R N 4.158 124.530 120.500 -0.212 0.000 2.489 247 R HA 0.006 4.346 4.340 -0.001 0.000 0.287 247 R C -1.527 174.625 176.300 -0.246 0.000 1.053 247 R CA -1.220 54.741 56.100 -0.231 0.000 1.036 247 R CB 0.747 30.914 30.300 -0.221 0.000 0.966 247 R HN 0.556 nan 8.270 nan 0.000 0.432 248 P HA -0.097 nan 4.420 nan 0.000 0.216 248 P C -0.538 176.704 177.300 -0.097 0.000 1.153 248 P CA 1.236 64.204 63.100 -0.220 0.000 0.848 248 P CB 0.166 31.648 31.700 -0.364 0.000 0.787 249 F N -3.464 116.471 119.950 -0.025 0.000 2.741 249 F HA 0.583 5.110 4.527 -0.000 0.000 0.313 249 F C -0.665 175.124 175.800 -0.018 0.000 1.153 249 F CA -2.251 55.739 58.000 -0.016 0.000 0.931 249 F CB 0.921 39.919 39.000 -0.003 0.000 1.335 249 F HN -0.394 nan 8.300 nan 0.000 0.460 250 R N 1.644 122.334 120.500 0.317 0.000 2.346 250 R HA 0.881 5.220 4.340 -0.001 0.000 0.311 250 R C -1.819 174.646 176.300 0.274 0.000 0.983 250 R CA -0.557 55.675 56.100 0.220 0.000 0.880 250 R CB 1.275 31.648 30.300 0.122 0.000 1.100 250 R HN 1.210 nan 8.270 nan 0.000 0.453 251 L N 4.774 126.147 121.223 0.250 0.000 2.313 251 L HA 0.658 4.998 4.340 -0.001 0.000 0.283 251 L C -0.564 176.389 176.870 0.138 0.000 1.013 251 L CA -0.874 54.078 54.840 0.188 0.000 0.816 251 L CB 1.287 43.503 42.059 0.262 0.000 1.236 251 L HN 0.801 nan 8.230 nan 0.000 0.419 252 I N 2.496 123.118 120.570 0.086 0.000 2.378 252 I HA 0.709 4.879 4.170 -0.001 0.000 0.291 252 I C 0.813 176.999 176.117 0.116 0.000 0.992 252 I CA -0.247 61.114 61.300 0.102 0.000 1.154 252 I CB 2.054 40.090 38.000 0.061 0.000 1.315 252 I HN 0.738 nan 8.210 nan 0.000 0.448 253 G N 7.185 116.110 108.800 0.209 0.000 2.415 253 G HA2 0.683 4.642 3.960 -0.001 0.000 0.327 253 G HA3 0.683 4.642 3.960 -0.001 0.000 0.327 253 G C -0.691 174.076 174.900 -0.221 0.000 1.182 253 G CA -0.450 44.811 45.100 0.269 0.000 0.924 253 G HN 0.438 nan 8.290 nan 0.000 0.470 254 I N 2.041 122.462 120.570 -0.248 0.000 2.339 254 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 254 I C 0.601 176.424 176.117 -0.491 0.000 0.994 254 I CA -0.524 60.482 61.300 -0.490 0.000 1.191 254 I CB 1.756 39.657 38.000 -0.165 0.000 1.343 254 I HN 0.540 nan 8.210 nan 0.000 0.458 255 G N 3.725 112.017 108.800 -0.846 0.000 2.571 255 G HA2 0.315 4.274 3.960 -0.001 0.000 0.304 255 G HA3 0.315 4.274 3.960 -0.001 0.000 0.304 255 G C 0.011 174.939 174.900 0.047 0.000 1.314 255 G CA -0.386 44.682 45.100 -0.053 0.000 0.975 255 G HN 0.559 nan 8.290 nan 0.000 0.485 256 D N 0.372 120.876 120.400 0.173 0.000 2.144 256 D HA 0.088 4.727 4.640 -0.001 0.000 0.199 256 D C 1.666 178.035 176.300 0.115 0.000 0.984 256 D CA 2.090 56.158 54.000 0.112 0.000 0.834 256 D CB -0.063 40.795 40.800 0.097 0.000 0.955 256 D HN 0.743 nan 8.370 nan 0.000 0.465 257 T N -0.749 113.920 114.554 0.192 0.000 2.907 257 T HA 0.522 4.872 4.350 -0.001 0.000 0.290 257 T C 0.131 175.007 174.700 0.294 0.000 1.066 257 T CA -0.529 61.678 62.100 0.179 0.000 1.012 257 T CB 1.303 70.249 68.868 0.129 0.000 1.184 257 T HN 0.020 nan 8.240 nan 0.000 0.522 258 S N -0.386 115.449 115.700 0.225 0.000 2.580 258 S HA 0.441 4.911 4.470 -0.001 0.000 0.266 258 S C 2.140 176.857 174.600 0.194 0.000 1.354 258 S CA 0.088 58.446 58.200 0.262 0.000 1.008 258 S CB -0.337 62.954 63.200 0.152 0.000 0.898 258 S HN 1.749 nan 8.310 nan 0.000 0.555 259 L N 0.912 122.192 121.223 0.096 0.000 2.127 259 L HA 0.122 4.462 4.340 -0.001 0.000 0.211 259 L C 3.257 180.089 176.870 -0.062 0.000 1.089 259 L CA 2.397 57.167 54.840 -0.116 0.000 0.757 259 L CB -2.392 39.524 42.059 -0.238 0.000 0.899 259 L HN 1.041 nan 8.230 nan 0.000 0.434 260 V N -0.431 119.478 119.914 -0.010 0.000 2.332 260 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 260 V C 2.649 178.740 176.094 -0.006 0.000 1.055 260 V CA 3.825 66.118 62.300 -0.011 0.000 1.038 260 V CB -1.372 30.456 31.823 0.007 0.000 0.651 260 V HN 0.726 nan 8.190 nan 0.000 0.450 261 E N 0.259 120.469 120.200 0.016 0.000 2.077 261 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 261 E C 2.132 178.734 176.600 0.003 0.000 0.989 261 E CA 1.449 57.860 56.400 0.018 0.000 0.800 261 E CB -0.510 29.214 29.700 0.041 0.000 0.746 261 E HN 0.567 nan 8.360 nan 0.000 0.452 262 L N 0.209 121.430 121.223 -0.004 0.000 1.994 262 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 262 L C 2.988 179.831 176.870 -0.046 0.000 1.071 262 L CA 2.206 57.031 54.840 -0.025 0.000 0.745 262 L CB -1.455 40.566 42.059 -0.064 0.000 0.892 262 L HN 0.493 nan 8.230 nan 0.000 0.431 263 A N -0.438 122.343 122.820 -0.065 0.000 1.855 263 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 263 A C 2.490 180.053 177.584 -0.036 0.000 1.191 263 A CA 1.941 53.943 52.037 -0.058 0.000 0.613 263 A CB -0.756 18.203 19.000 -0.068 0.000 0.829 263 A HN 0.413 nan 8.150 nan 0.000 0.442 264 A N -0.990 121.814 122.820 -0.028 0.000 1.873 264 A HA 0.183 4.503 4.320 -0.001 0.000 0.215 264 A C 2.372 179.947 177.584 -0.015 0.000 1.186 264 A CA 2.408 54.434 52.037 -0.018 0.000 0.616 264 A CB -0.948 18.045 19.000 -0.012 0.000 0.823 264 A HN 1.038 nan 8.150 nan 0.000 0.442 265 S N -1.697 113.996 115.700 -0.012 0.000 2.540 265 S HA 0.480 4.950 4.470 -0.001 0.000 0.218 265 S C 0.560 175.153 174.600 -0.012 0.000 0.977 265 S CA 0.744 58.939 58.200 -0.008 0.000 0.918 265 S CB -0.774 62.426 63.200 0.000 0.000 0.806 265 S HN 1.031 nan 8.310 nan 0.000 0.496 266 N N -1.184 117.505 118.700 -0.018 0.000 2.321 266 N HA 0.572 5.311 4.740 -0.001 0.000 0.290 266 N C -0.306 175.185 175.510 -0.030 0.000 1.212 266 N CA -0.186 52.850 53.050 -0.023 0.000 0.767 266 N CB 0.007 38.485 38.487 -0.016 0.000 1.494 266 N HN 0.599 nan 8.380 nan 0.000 0.479 267 H N 0.301 119.351 119.070 -0.034 0.000 2.970 267 H HA 0.581 5.137 4.556 -0.001 0.000 0.226 267 H C 0.251 175.560 175.328 -0.031 0.000 1.909 267 H CA 0.103 56.131 56.048 -0.033 0.000 1.388 267 H CB -0.744 28.995 29.762 -0.038 0.000 1.773 267 H HN 0.821 nan 8.280 nan 0.000 0.559 268 I N 1.085 121.632 120.570 -0.039 0.000 2.433 268 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 268 I C -1.154 174.932 176.117 -0.051 0.000 1.001 268 I CA -0.947 60.324 61.300 -0.050 0.000 1.119 268 I CB 1.247 39.196 38.000 -0.085 0.000 1.289 268 I HN 0.186 nan 8.210 nan 0.000 0.438 269 I N 6.203 126.748 120.570 -0.042 0.000 2.752 269 I HA 0.067 4.236 4.170 -0.001 0.000 0.287 269 I C 1.633 177.721 176.117 -0.049 0.000 1.188 269 I CA 0.413 61.692 61.300 -0.035 0.000 1.427 269 I CB 1.048 39.036 38.000 -0.020 0.000 1.365 269 I HN 0.822 nan 8.210 nan 0.000 0.585 270 A N 5.169 127.966 122.820 -0.039 0.000 1.933 270 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 270 A C 1.991 179.551 177.584 -0.041 0.000 1.175 270 A CA 1.370 53.382 52.037 -0.042 0.000 0.628 270 A CB -0.492 18.490 19.000 -0.030 0.000 0.814 270 A HN 0.773 nan 8.150 nan 0.000 0.444 271 E N -0.240 119.942 120.200 -0.030 0.000 2.077 271 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 271 E C 1.914 178.494 176.600 -0.033 0.000 0.989 271 E CA 0.727 57.112 56.400 -0.024 0.000 0.800 271 E CB -0.234 29.459 29.700 -0.012 0.000 0.746 271 E HN 0.556 nan 8.360 nan 0.000 0.452 272 L N -0.115 121.083 121.223 -0.042 0.000 2.083 272 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 272 L C 2.731 179.541 176.870 -0.101 0.000 1.083 272 L CA 1.902 56.707 54.840 -0.057 0.000 0.752 272 L CB -0.589 41.434 42.059 -0.061 0.000 0.899 272 L HN 0.435 nan 8.230 nan 0.000 0.433 273 Y N -2.453 117.778 120.300 -0.115 0.000 2.497 273 Y HA -0.290 4.260 4.550 -0.001 0.000 0.292 273 Y C 2.474 178.314 175.900 -0.101 0.000 1.137 273 Y CA 1.679 59.691 58.100 -0.148 0.000 1.285 273 Y CB -2.020 36.364 38.460 -0.126 0.000 0.991 273 Y HN 0.443 nan 8.280 nan 0.000 0.556 274 Y N -0.205 120.057 120.300 -0.064 0.000 2.274 274 Y HA 0.121 4.670 4.550 -0.001 0.000 0.290 274 Y C 1.794 177.677 175.900 -0.028 0.000 1.145 274 Y CA 0.556 58.633 58.100 -0.039 0.000 1.203 274 Y CB -1.047 37.398 38.460 -0.026 0.000 0.984 274 Y HN 0.791 nan 8.280 nan 0.000 0.533 275 C N 0.000 119.282 119.300 -0.030 0.000 2.653 275 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 275 C CA 0.000 59.017 59.018 -0.003 0.000 1.963 275 C CB 0.000 27.746 27.740 0.010 0.000 2.134 275 C HN 0.000 nan 8.230 nan 0.000 0.568