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 2h2t_1_B DATA FIRST_RESID 160 DATA SEQUENCE cNTcPEKWIN FQRKcYYFGK GTKQWVHARY AcDDMEGQLV SIHSPEEQDF DATA SEQUENCE LTKRASHTGS WIGLRNLDLK GEFIWVDGSH VDYSNWAPGE PTSXXXXXDc DATA SEQUENCE VMMRGSGRWN DAFcDRKLGA WVcDRLATc 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 160 c HA 0.000 nan 4.570 nan 0.000 0.325 160 c C 0.000 174.057 174.090 -0.055 0.000 1.270 160 c CA 0.000 56.298 56.329 -0.052 0.000 1.963 160 c CB 0.000 42.475 42.510 -0.058 0.000 2.134 161 N N -0.892 117.783 118.700 -0.041 0.000 2.232 161 N HA 0.069 4.810 4.740 0.001 0.000 0.240 161 N C -0.442 175.064 175.510 -0.007 0.000 1.307 161 N CA -0.198 52.836 53.050 -0.028 0.000 0.859 161 N CB 0.338 38.810 38.487 -0.025 0.000 1.260 161 N HN 0.541 nan 8.380 nan 0.000 0.501 162 T N 0.962 115.504 114.554 -0.020 0.000 2.806 162 T HA 0.526 4.877 4.350 0.001 0.000 0.290 162 T C -0.446 174.236 174.700 -0.030 0.000 0.966 162 T CA -0.059 62.033 62.100 -0.014 0.000 1.060 162 T CB 0.962 69.815 68.868 -0.025 0.000 0.927 162 T HN 0.241 nan 8.240 nan 0.000 0.485 163 c N 3.950 122.548 118.600 -0.003 0.000 2.889 163 c HA 0.655 5.226 4.570 0.001 0.000 0.307 163 c C -2.134 171.938 174.090 -0.028 0.000 1.251 163 c CA -1.536 54.778 56.329 -0.025 0.000 1.593 163 c CB 1.343 43.918 42.510 0.108 0.000 2.104 163 c HN 0.673 nan 8.230 nan 0.000 0.476 164 P HA 0.167 nan 4.420 nan 0.000 0.270 164 P C -0.375 177.024 177.300 0.165 0.000 1.223 164 P CA -0.167 62.889 63.100 -0.073 0.000 0.785 164 P CB 0.342 31.866 31.700 -0.294 0.000 0.923 165 E N 1.731 122.032 120.200 0.169 0.000 2.481 165 E HA -0.149 4.202 4.350 0.001 0.000 0.263 165 E C 0.070 176.887 176.600 0.361 0.000 0.992 165 E CA 0.219 56.748 56.400 0.214 0.000 0.938 165 E CB 0.058 29.846 29.700 0.146 0.000 0.933 165 E HN 0.301 nan 8.360 nan 0.000 0.453 166 K N 1.240 121.829 120.400 0.315 0.000 3.583 166 K HA -0.190 4.130 4.320 0.001 0.000 0.287 166 K C -0.956 175.864 176.600 0.368 0.000 1.269 166 K CA 1.386 57.861 56.287 0.314 0.000 0.998 166 K CB -1.789 30.897 32.500 0.309 0.000 1.284 166 K HN 0.516 nan 8.250 nan 0.000 0.472 167 W N 1.576 123.019 121.300 0.238 0.000 2.516 167 W HA 0.595 5.256 4.660 0.001 0.000 0.343 167 W C 0.703 177.376 176.519 0.257 0.000 1.094 167 W CA -0.770 56.734 57.345 0.265 0.000 1.250 167 W CB 0.631 30.203 29.460 0.187 0.000 1.308 167 W HN -0.176 nan 8.180 nan 0.000 0.588 168 I N 2.523 123.441 120.570 0.580 0.000 2.404 168 I HA 0.161 4.332 4.170 0.001 0.000 0.293 168 I C 0.030 176.495 176.117 0.579 0.000 0.992 168 I CA -1.305 60.327 61.300 0.552 0.000 1.149 168 I CB 0.877 39.286 38.000 0.682 0.000 1.315 168 I HN 0.471 nan 8.210 nan 0.000 0.446 169 N N 5.417 124.351 118.700 0.389 0.000 2.514 169 N HA 0.271 5.012 4.740 0.001 0.000 0.277 169 N C -1.812 173.799 175.510 0.167 0.000 1.126 169 N CA -0.041 53.166 53.050 0.263 0.000 0.978 169 N CB 1.172 39.743 38.487 0.140 0.000 1.106 169 N HN 0.402 nan 8.380 nan 0.000 0.461 170 F N 3.220 123.090 119.950 -0.132 0.000 2.573 170 F HA 0.224 4.752 4.527 0.001 0.000 0.316 170 F C 0.457 176.171 175.800 -0.144 0.000 1.148 170 F CA -0.101 57.646 58.000 -0.421 0.000 0.940 170 F CB 0.992 39.147 39.000 -1.409 0.000 1.214 170 F HN 0.761 nan 8.300 nan 0.000 0.448 171 Q N 3.031 122.343 119.800 -0.815 0.000 1.802 171 Q HA -0.334 4.006 4.340 0.001 0.000 0.387 171 Q C 0.397 176.256 176.000 -0.235 0.000 0.822 171 Q CA 1.988 57.462 55.803 -0.549 0.000 0.840 171 Q CB -0.614 27.761 28.738 -0.605 0.000 3.553 171 Q HN 0.797 nan 8.270 nan 0.000 0.735 172 R N 1.390 121.795 120.500 -0.158 0.000 2.356 172 R HA 0.224 4.565 4.340 0.001 0.000 0.234 172 R C -0.087 176.163 176.300 -0.085 0.000 0.929 172 R CA 0.166 56.204 56.100 -0.102 0.000 1.084 172 R CB 0.285 30.531 30.300 -0.089 0.000 1.105 172 R HN 0.141 nan 8.270 nan 0.000 0.515 173 K N -0.377 119.986 120.400 -0.061 0.000 2.395 173 K HA 0.491 4.812 4.320 0.001 0.000 0.245 173 K C -0.971 175.563 176.600 -0.111 0.000 1.017 173 K CA -0.791 55.411 56.287 -0.142 0.000 0.852 173 K CB 2.334 34.682 32.500 -0.253 0.000 1.311 173 K HN -0.079 nan 8.250 nan 0.000 0.452 174 c N 1.113 119.563 118.600 -0.250 0.000 2.507 174 c HA 0.596 5.166 4.570 0.001 0.000 0.319 174 c C -1.258 172.828 174.090 -0.006 0.000 1.208 174 c CA -0.969 55.377 56.329 0.028 0.000 1.619 174 c CB -0.024 42.504 42.510 0.031 0.000 2.230 174 c HN 0.660 nan 8.230 nan 0.000 0.492 175 Y N 0.332 120.938 120.300 0.510 0.000 2.477 175 Y HA 0.544 5.095 4.550 0.001 0.000 0.347 175 Y C -0.528 175.327 175.900 -0.074 0.000 0.981 175 Y CA -0.748 57.498 58.100 0.244 0.000 1.033 175 Y CB 1.220 39.772 38.460 0.153 0.000 1.245 175 Y HN 0.683 nan 8.280 nan 0.000 0.455 176 Y N 2.924 122.840 120.300 -0.640 0.000 2.331 176 Y HA 0.550 5.101 4.550 0.001 0.000 0.334 176 Y C -1.681 173.692 175.900 -0.878 0.000 0.960 176 Y CA -1.941 55.574 58.100 -0.976 0.000 1.130 176 Y CB 0.672 38.145 38.460 -1.645 0.000 1.164 176 Y HN 0.530 nan 8.280 nan 0.000 0.458 177 F N 5.275 124.665 119.950 -0.932 0.000 2.351 177 F HA 0.437 4.964 4.527 0.001 0.000 0.362 177 F C 1.019 176.115 175.800 -1.173 0.000 1.131 177 F CA -0.565 56.964 58.000 -0.785 0.000 1.187 177 F CB 0.581 39.273 39.000 -0.513 0.000 1.434 177 F HN 0.696 nan 8.300 nan 0.000 0.553 178 G N 3.272 111.314 108.800 -1.263 0.000 2.432 178 G HA2 0.481 4.441 3.960 0.001 0.000 0.257 178 G HA3 0.481 4.441 3.960 0.001 0.000 0.257 178 G C -0.467 173.604 174.900 -1.381 0.000 1.238 178 G CA -0.632 43.356 45.100 -1.853 0.000 0.838 178 G HN 0.248 nan 8.290 nan 0.000 0.547 179 K N 0.308 120.275 120.400 -0.721 0.000 2.422 179 K HA 0.769 5.089 4.320 0.001 0.000 0.251 179 K C -0.074 176.608 176.600 0.137 0.000 0.933 179 K CA -0.205 55.934 56.287 -0.246 0.000 0.798 179 K CB 2.203 34.607 32.500 -0.160 0.000 1.238 179 K HN 1.387 nan 8.250 nan 0.000 0.428 180 G N 0.839 109.784 108.800 0.241 0.000 2.528 180 G HA2 -0.127 3.834 3.960 0.001 0.000 0.681 180 G HA3 -0.127 3.834 3.960 0.001 0.000 0.681 180 G C -0.810 174.337 174.900 0.410 0.000 1.340 180 G CA -1.130 44.158 45.100 0.314 0.000 0.855 180 G HN 0.354 nan 8.290 nan 0.000 0.649 181 T N 3.414 118.124 114.554 0.260 0.000 2.908 181 T HA 0.451 4.802 4.350 0.001 0.000 0.301 181 T C 0.205 175.051 174.700 0.244 0.000 1.019 181 T CA 0.193 62.438 62.100 0.241 0.000 1.152 181 T CB 0.564 69.532 68.868 0.167 0.000 0.966 181 T HN 0.555 nan 8.240 nan 0.000 0.540 182 K N 2.876 123.458 120.400 0.302 0.000 2.523 182 K HA 0.285 4.606 4.320 0.001 0.000 0.257 182 K C -0.297 176.571 176.600 0.446 0.000 0.932 182 K CA -0.765 55.674 56.287 0.253 0.000 0.812 182 K CB 2.632 35.142 32.500 0.016 0.000 1.326 182 K HN 0.617 nan 8.250 nan 0.000 0.433 183 Q N 0.134 120.125 119.800 0.319 0.000 2.396 183 Q HA 0.104 4.444 4.340 0.001 0.000 0.221 183 Q C 0.777 176.653 176.000 -0.208 0.000 1.025 183 Q CA -0.268 55.670 55.803 0.225 0.000 0.946 183 Q CB 0.880 29.635 28.738 0.028 0.000 1.224 183 Q HN 0.666 nan 8.270 nan 0.000 0.539 184 W N 1.214 121.976 121.300 -0.897 0.000 2.355 184 W HA -0.204 4.456 4.660 0.001 0.000 0.309 184 W C 1.508 177.636 176.519 -0.652 0.000 1.206 184 W CA 1.422 57.942 57.345 -1.375 0.000 1.284 184 W CB -0.177 28.373 29.460 -1.517 0.000 1.145 184 W HN 0.402 nan 8.180 nan 0.000 0.502 185 V N 0.211 119.974 119.914 -0.252 0.000 2.407 185 V HA -0.344 3.777 4.120 0.001 0.000 0.248 185 V C 2.032 177.967 176.094 -0.265 0.000 1.055 185 V CA 2.430 64.568 62.300 -0.269 0.000 1.049 185 V CB -1.231 30.529 31.823 -0.105 0.000 0.662 185 V HN 0.302 nan 8.190 nan 0.000 0.455 186 H N 0.002 118.980 119.070 -0.152 0.000 2.387 186 H HA -0.064 4.493 4.556 0.001 0.000 0.299 186 H C 2.304 177.425 175.328 -0.346 0.000 1.090 186 H CA 1.087 57.052 56.048 -0.139 0.000 1.332 186 H CB -0.095 29.607 29.762 -0.100 0.000 1.386 186 H HN 0.478 nan 8.280 nan 0.000 0.516 187 A N 1.250 123.827 122.820 -0.403 0.000 1.930 187 A HA -0.178 4.143 4.320 0.001 0.000 0.217 187 A C 2.257 179.511 177.584 -0.549 0.000 1.175 187 A CA 1.336 53.008 52.037 -0.607 0.000 0.627 187 A CB -0.483 18.272 19.000 -0.408 0.000 0.815 187 A HN 0.322 nan 8.150 nan 0.000 0.443 188 R N -1.749 118.317 120.500 -0.722 0.000 2.083 188 R HA -0.203 4.138 4.340 0.001 0.000 0.237 188 R C 1.861 177.914 176.300 -0.412 0.000 1.137 188 R CA 2.100 57.775 56.100 -0.708 0.000 0.951 188 R CB -0.437 29.247 30.300 -1.027 0.000 0.851 188 R HN 0.559 nan 8.270 nan 0.000 0.434 189 Y N 0.027 120.161 120.300 -0.276 0.000 2.293 189 Y HA -0.028 4.523 4.550 0.001 0.000 0.291 189 Y C 2.330 178.118 175.900 -0.187 0.000 1.137 189 Y CA 0.988 58.983 58.100 -0.175 0.000 1.202 189 Y CB -0.424 37.967 38.460 -0.115 0.000 0.990 189 Y HN 0.242 nan 8.280 nan 0.000 0.537 190 A N -0.894 121.837 122.820 -0.149 0.000 1.902 190 A HA -0.211 4.110 4.320 0.001 0.000 0.217 190 A C 2.335 179.859 177.584 -0.100 0.000 1.181 190 A CA 1.844 53.726 52.037 -0.258 0.000 0.623 190 A CB -1.408 17.131 19.000 -0.768 0.000 0.818 190 A HN 0.544 nan 8.150 nan 0.000 0.443 191 c N -0.927 117.633 118.600 -0.065 0.000 2.432 191 c HA -0.084 4.487 4.570 0.001 0.000 0.277 191 c C 2.470 176.607 174.090 0.078 0.000 1.249 191 c CA 1.240 57.619 56.329 0.084 0.000 1.725 191 c CB -1.293 41.269 42.510 0.086 0.000 2.028 191 c HN 0.785 nan 8.230 nan 0.000 0.477 192 D N 0.787 121.200 120.400 0.022 0.000 2.144 192 D HA -0.143 4.497 4.640 0.001 0.000 0.199 192 D C 1.515 177.852 176.300 0.061 0.000 0.984 192 D CA 1.279 55.304 54.000 0.042 0.000 0.834 192 D CB -0.243 40.580 40.800 0.040 0.000 0.955 192 D HN 0.359 nan 8.370 nan 0.000 0.465 193 D N -0.403 120.031 120.400 0.058 0.000 2.218 193 D HA -0.110 4.530 4.640 0.001 0.000 0.204 193 D C 1.563 177.892 176.300 0.048 0.000 0.976 193 D CA 0.806 54.830 54.000 0.040 0.000 0.853 193 D CB -0.223 40.585 40.800 0.014 0.000 0.939 193 D HN 0.548 nan 8.370 nan 0.000 0.481 194 M N -1.466 118.184 119.600 0.083 0.000 2.655 194 M HA 0.331 4.812 4.480 0.001 0.000 0.311 194 M C -0.604 175.791 176.300 0.158 0.000 1.229 194 M CA -0.030 55.350 55.300 0.133 0.000 0.972 194 M CB 0.384 33.076 32.600 0.153 0.000 1.366 194 M HN -0.287 nan 8.290 nan 0.000 0.500 195 E N 0.179 120.427 120.200 0.080 0.000 2.513 195 E HA -0.145 4.206 4.350 0.001 0.000 0.257 195 E C 0.233 176.838 176.600 0.009 0.000 1.098 195 E CA 0.432 56.841 56.400 0.015 0.000 0.752 195 E CB -1.785 27.887 29.700 -0.047 0.000 1.324 195 E HN 0.897 nan 8.360 nan 0.000 0.403 196 G N 0.024 108.902 108.800 0.130 0.000 3.176 196 G HA2 0.644 4.605 3.960 0.001 0.000 0.272 196 G HA3 0.644 4.605 3.960 0.001 0.000 0.272 196 G C -0.932 174.038 174.900 0.116 0.000 1.349 196 G CA -0.432 44.768 45.100 0.165 0.000 0.953 196 G HN 0.069 nan 8.290 nan 0.000 0.559 197 Q N -0.589 119.280 119.800 0.116 0.000 2.456 197 Q HA 0.475 4.816 4.340 0.001 0.000 0.283 197 Q C -1.041 175.007 176.000 0.079 0.000 1.084 197 Q CA -0.908 54.930 55.803 0.060 0.000 0.801 197 Q CB 1.964 30.725 28.738 0.039 0.000 1.434 197 Q HN 0.479 nan 8.270 nan 0.000 0.419 198 L N 1.166 122.404 121.223 0.025 0.000 2.559 198 L HA 0.027 4.368 4.340 0.001 0.000 0.282 198 L C 0.729 177.679 176.870 0.133 0.000 1.232 198 L CA -0.188 54.691 54.840 0.065 0.000 0.885 198 L CB 0.523 42.557 42.059 -0.040 0.000 1.131 198 L HN 0.506 nan 8.230 nan 0.000 0.498 199 V N 4.218 124.220 119.914 0.148 0.000 2.763 199 V HA 0.070 4.191 4.120 0.001 0.000 0.306 199 V C 0.546 176.651 176.094 0.019 0.000 1.059 199 V CA 0.001 62.365 62.300 0.108 0.000 1.138 199 V CB 1.479 33.399 31.823 0.161 0.000 0.940 199 V HN 0.921 nan 8.190 nan 0.000 0.489 200 S N 7.176 122.743 115.700 -0.222 0.000 2.549 200 S HA 0.770 5.241 4.470 0.001 0.000 0.297 200 S C -0.777 173.269 174.600 -0.923 0.000 1.115 200 S CA -0.825 56.800 58.200 -0.958 0.000 1.059 200 S CB 1.600 64.351 63.200 -0.748 0.000 1.046 200 S HN 0.612 nan 8.310 nan 0.000 0.506 201 I N 2.499 122.135 120.570 -1.556 0.000 2.468 201 I HA 0.360 4.530 4.170 0.001 0.000 0.285 201 I C -0.278 175.571 176.117 -0.448 0.000 1.039 201 I CA -0.536 60.442 61.300 -0.536 0.000 1.074 201 I CB 1.694 39.714 38.000 0.032 0.000 1.228 201 I HN 0.800 nan 8.210 nan 0.000 0.436 202 H N 3.673 122.718 119.070 -0.042 0.000 3.052 202 H HA 0.300 4.856 4.556 0.001 0.000 0.257 202 H C -0.192 175.111 175.328 -0.043 0.000 1.193 202 H CA -0.012 56.070 56.048 0.057 0.000 1.072 202 H CB 1.107 30.868 29.762 -0.002 0.000 1.685 202 H HN 0.671 nan 8.280 nan 0.000 0.630 203 S N -0.708 114.808 115.700 -0.306 0.000 2.587 203 S HA 0.261 4.731 4.470 0.001 0.000 0.269 203 S C -2.541 171.495 174.600 -0.940 0.000 1.154 203 S CA -1.101 56.820 58.200 -0.465 0.000 0.824 203 S CB 2.970 66.105 63.200 -0.107 0.000 1.118 203 S HN -0.242 nan 8.310 nan 0.000 0.462 204 P HA -0.008 nan 4.420 nan 0.000 0.218 204 P C 0.848 178.055 177.300 -0.154 0.000 1.149 204 P CA 1.333 64.239 63.100 -0.325 0.000 0.817 204 P CB -0.012 31.678 31.700 -0.017 0.000 0.785 205 E N 0.100 120.258 120.200 -0.070 0.000 2.072 205 E HA -0.163 4.188 4.350 0.001 0.000 0.190 205 E C 2.150 178.739 176.600 -0.018 0.000 0.982 205 E CA 0.974 57.405 56.400 0.051 0.000 0.803 205 E CB -0.690 29.132 29.700 0.204 0.000 0.755 205 E HN 0.404 nan 8.360 nan 0.000 0.453 206 E N 0.375 120.593 120.200 0.031 0.000 2.051 206 E HA -0.298 4.052 4.350 0.001 0.000 0.192 206 E C 2.073 178.621 176.600 -0.087 0.000 0.991 206 E CA 1.222 57.613 56.400 -0.015 0.000 0.799 206 E CB 0.044 29.801 29.700 0.096 0.000 0.748 206 E HN 0.071 nan 8.360 nan 0.000 0.449 207 Q N 1.046 120.792 119.800 -0.091 0.000 2.096 207 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 207 Q C 1.504 177.488 176.000 -0.027 0.000 0.982 207 Q CA 2.321 58.136 55.803 0.019 0.000 0.850 207 Q CB -0.223 28.574 28.738 0.100 0.000 0.901 207 Q HN 0.312 nan 8.270 nan 0.000 0.422 208 D N -0.661 119.693 120.400 -0.077 0.000 2.117 208 D HA -0.148 4.493 4.640 0.001 0.000 0.197 208 D C 1.530 177.728 176.300 -0.170 0.000 0.987 208 D CA 0.997 54.941 54.000 -0.094 0.000 0.829 208 D CB -0.465 40.293 40.800 -0.070 0.000 0.961 208 D HN 0.340 nan 8.370 nan 0.000 0.460 209 F N 1.402 121.067 119.950 -0.474 0.000 2.120 209 F HA -0.188 4.339 4.527 0.001 0.000 0.300 209 F C 2.020 177.602 175.800 -0.363 0.000 1.095 209 F CA 1.309 58.950 58.000 -0.599 0.000 1.249 209 F CB -0.277 37.969 39.000 -1.257 0.000 0.995 209 F HN -0.097 nan 8.300 nan 0.000 0.480 210 L N -0.679 120.359 121.223 -0.308 0.000 2.072 210 L HA -0.181 4.159 4.340 0.001 0.000 0.205 210 L C 2.356 179.111 176.870 -0.190 0.000 1.079 210 L CA 1.643 56.356 54.840 -0.213 0.000 0.752 210 L CB -1.202 40.872 42.059 0.025 0.000 0.906 210 L HN 0.105 nan 8.230 nan 0.000 0.436 211 T N -0.412 114.062 114.554 -0.132 0.000 2.788 211 T HA -0.189 4.162 4.350 0.001 0.000 0.268 211 T C 1.822 176.419 174.700 -0.173 0.000 1.044 211 T CA 1.173 63.214 62.100 -0.099 0.000 1.139 211 T CB -0.126 68.710 68.868 -0.053 0.000 0.867 211 T HN 0.258 nan 8.240 nan 0.000 0.454 212 K N 0.538 120.787 120.400 -0.253 0.000 2.360 212 K HA -0.006 4.314 4.320 0.001 0.000 0.201 212 K C 1.786 178.167 176.600 -0.365 0.000 1.046 212 K CA 0.887 57.005 56.287 -0.281 0.000 0.945 212 K CB 0.038 32.357 32.500 -0.303 0.000 0.750 212 K HN 0.236 nan 8.250 nan 0.000 0.464 213 R N -0.547 119.669 120.500 -0.474 0.000 2.565 213 R HA 0.243 4.584 4.340 0.001 0.000 0.347 213 R C -0.473 175.595 176.300 -0.387 0.000 1.010 213 R CA -0.288 55.444 56.100 -0.614 0.000 1.126 213 R CB 1.287 30.808 30.300 -1.297 0.000 1.331 213 R HN -0.037 nan 8.270 nan 0.000 0.552 214 A N 1.438 124.134 122.820 -0.206 0.000 2.450 214 A HA 0.194 4.514 4.320 0.001 0.000 0.255 214 A C 0.358 177.897 177.584 -0.076 0.000 1.096 214 A CA -0.002 51.982 52.037 -0.088 0.000 0.778 214 A CB 0.596 19.572 19.000 -0.041 0.000 1.031 214 A HN 0.184 nan 8.150 nan 0.000 0.494 215 S N 0.775 116.441 115.700 -0.056 0.000 2.563 215 S HA -0.049 4.422 4.470 0.001 0.000 0.294 215 S C 1.222 175.818 174.600 -0.007 0.000 1.279 215 S CA 0.166 58.342 58.200 -0.040 0.000 1.069 215 S CB -0.060 63.112 63.200 -0.048 0.000 0.828 215 S HN 0.879 nan 8.310 nan 0.000 0.497 216 H N 3.266 122.295 119.070 -0.067 0.000 2.456 216 H HA -0.044 4.512 4.556 0.001 0.000 0.296 216 H C 1.824 177.127 175.328 -0.041 0.000 1.079 216 H CA 2.193 58.210 56.048 -0.052 0.000 1.322 216 H CB 0.092 29.824 29.762 -0.050 0.000 1.388 216 H HN 0.676 nan 8.280 nan 0.000 0.538 217 T N -2.610 111.928 114.554 -0.028 0.000 3.186 217 T HA 0.439 4.789 4.350 0.001 0.000 0.257 217 T C 0.700 175.342 174.700 -0.097 0.000 1.029 217 T CA 0.113 62.172 62.100 -0.067 0.000 0.916 217 T CB -0.129 68.738 68.868 -0.002 0.000 1.041 217 T HN 0.614 nan 8.240 nan 0.000 0.562 218 G N 0.316 109.052 108.800 -0.106 0.000 2.675 218 G HA2 0.197 4.158 3.960 0.001 0.000 0.686 218 G HA3 0.197 4.158 3.960 0.001 0.000 0.686 218 G C -0.770 174.049 174.900 -0.135 0.000 1.215 218 G CA -0.656 44.367 45.100 -0.128 0.000 0.777 218 G HN 0.633 nan 8.290 nan 0.000 0.638 219 S N -0.045 115.579 115.700 -0.126 0.000 2.540 219 S HA 0.669 5.139 4.470 0.001 0.000 0.275 219 S C -0.595 174.007 174.600 0.003 0.000 1.123 219 S CA -0.648 57.522 58.200 -0.049 0.000 0.907 219 S CB 1.388 64.611 63.200 0.038 0.000 1.081 219 S HN 0.671 nan 8.310 nan 0.000 0.476 220 W N 3.566 125.001 121.300 0.225 0.000 2.216 220 W HA 0.525 5.185 4.660 0.001 0.000 0.326 220 W C 0.531 177.172 176.519 0.202 0.000 1.319 220 W CA -0.610 56.886 57.345 0.252 0.000 1.213 220 W CB 0.376 29.985 29.460 0.249 0.000 1.171 220 W HN 0.561 nan 8.180 nan 0.000 0.557 221 I N -0.386 120.495 120.570 0.518 0.000 3.264 221 I HA 0.790 4.960 4.170 0.001 0.000 0.309 221 I C 0.949 177.346 176.117 0.467 0.000 1.099 221 I CA -1.365 60.143 61.300 0.347 0.000 0.989 221 I CB 1.621 39.713 38.000 0.154 0.000 1.250 221 I HN 0.511 nan 8.210 nan 0.000 0.478 222 G N 1.984 111.055 108.800 0.451 0.000 3.424 222 G HA2 0.352 4.313 3.960 0.001 0.000 0.263 222 G HA3 0.352 4.313 3.960 0.001 0.000 0.263 222 G C -0.395 174.807 174.900 0.503 0.000 1.310 222 G CA 0.102 45.511 45.100 0.515 0.000 1.089 222 G HN 0.347 nan 8.290 nan 0.000 0.534 223 L N 1.373 122.698 121.223 0.171 0.000 2.329 223 L HA 0.805 5.146 4.340 0.001 0.000 0.279 223 L C -0.350 176.444 176.870 -0.126 0.000 1.014 223 L CA -0.986 53.664 54.840 -0.316 0.000 0.814 223 L CB 1.344 42.796 42.059 -1.012 0.000 1.257 223 L HN 0.284 nan 8.230 nan 0.000 0.424 224 R N 2.723 123.153 120.500 -0.116 0.000 2.680 224 R HA 0.351 4.692 4.340 0.001 0.000 0.269 224 R C -1.560 174.592 176.300 -0.247 0.000 1.026 224 R CA -0.679 55.279 56.100 -0.236 0.000 0.889 224 R CB 0.753 30.590 30.300 -0.771 0.000 1.241 224 R HN 0.605 nan 8.270 nan 0.000 0.463 225 N N 2.465 120.849 118.700 -0.528 0.000 2.508 225 N HA 0.101 4.842 4.740 0.001 0.000 0.253 225 N C -0.769 174.459 175.510 -0.470 0.000 1.145 225 N CA -0.410 52.119 53.050 -0.867 0.000 0.973 225 N CB 0.029 37.824 38.487 -1.155 0.000 1.305 225 N HN 0.545 nan 8.380 nan 0.000 0.506 226 L N 3.552 124.574 121.223 -0.335 0.000 2.455 226 L HA 0.106 4.446 4.340 0.001 0.000 0.272 226 L C 0.355 177.117 176.870 -0.180 0.000 1.174 226 L CA 0.656 55.366 54.840 -0.215 0.000 0.869 226 L CB 0.173 42.148 42.059 -0.141 0.000 1.130 226 L HN 0.553 nan 8.230 nan 0.000 0.474 227 D N 4.072 124.385 120.400 -0.146 0.000 2.860 227 D HA -0.287 4.354 4.640 0.001 0.000 0.229 227 D C 0.863 177.084 176.300 -0.133 0.000 1.169 227 D CA 1.004 54.935 54.000 -0.115 0.000 0.737 227 D CB -1.164 39.589 40.800 -0.078 0.000 1.080 227 D HN 0.613 nan 8.370 nan 0.000 0.424 228 L N -2.004 119.108 121.223 -0.185 0.000 4.044 228 L HA -0.302 4.038 4.340 0.001 0.000 0.452 228 L C 1.761 178.531 176.870 -0.166 0.000 1.107 228 L CA 1.550 56.269 54.840 -0.203 0.000 0.957 228 L CB -1.920 40.043 42.059 -0.159 0.000 1.850 228 L HN 0.260 nan 8.230 nan 0.000 1.040 229 K N 0.223 120.532 120.400 -0.152 0.000 2.515 229 K HA 0.117 4.437 4.320 0.001 0.000 0.196 229 K C 1.723 178.248 176.600 -0.124 0.000 1.038 229 K CA 0.727 56.947 56.287 -0.111 0.000 0.967 229 K CB -0.139 32.312 32.500 -0.082 0.000 0.780 229 K HN 0.715 nan 8.250 nan 0.000 0.483 230 G N 1.601 110.284 108.800 -0.195 0.000 2.179 230 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 230 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 230 G C -0.230 174.542 174.900 -0.214 0.000 0.990 230 G CA -0.117 44.860 45.100 -0.206 0.000 0.646 230 G HN 0.379 nan 8.290 nan 0.000 0.517 231 E N 0.010 120.088 120.200 -0.203 0.000 2.158 231 E HA 0.600 4.951 4.350 0.001 0.000 0.271 231 E C -0.600 175.876 176.600 -0.207 0.000 0.911 231 E CA -1.061 55.272 56.400 -0.112 0.000 0.767 231 E CB 0.587 30.292 29.700 0.008 0.000 1.120 231 E HN 0.079 nan 8.360 nan 0.000 0.405 232 F N 4.944 124.872 119.950 -0.037 0.000 2.472 232 F HA 0.269 4.797 4.527 0.001 0.000 0.364 232 F C 0.316 176.004 175.800 -0.186 0.000 1.090 232 F CA 0.117 58.054 58.000 -0.105 0.000 1.188 232 F CB 0.422 39.418 39.000 -0.006 0.000 1.105 232 F HN 0.295 nan 8.300 nan 0.000 0.536 233 I N 2.525 123.028 120.570 -0.111 0.000 2.647 233 I HA 0.277 4.448 4.170 0.001 0.000 0.295 233 I C -0.825 175.187 176.117 -0.176 0.000 1.078 233 I CA -0.952 60.238 61.300 -0.184 0.000 1.048 233 I CB 1.709 39.603 38.000 -0.176 0.000 1.239 233 I HN 0.503 nan 8.210 nan 0.000 0.421 234 W N 3.915 125.220 121.300 0.009 0.000 2.150 234 W HA 0.206 4.866 4.660 0.001 0.000 0.341 234 W C 1.594 178.143 176.519 0.051 0.000 1.276 234 W CA -0.684 56.685 57.345 0.040 0.000 1.238 234 W CB 0.426 29.920 29.460 0.058 0.000 1.128 234 W HN 0.381 nan 8.180 nan 0.000 0.581 235 V N -0.501 119.630 119.914 0.361 0.000 2.594 235 V HA -0.279 3.841 4.120 0.001 0.000 0.253 235 V C 1.554 177.743 176.094 0.159 0.000 1.069 235 V CA 2.156 64.593 62.300 0.228 0.000 1.082 235 V CB -0.783 31.158 31.823 0.198 0.000 0.680 235 V HN 0.726 nan 8.190 nan 0.000 0.469 236 D N 0.767 121.277 120.400 0.183 0.000 2.363 236 D HA 0.166 4.806 4.640 0.001 0.000 0.226 236 D C 1.681 178.050 176.300 0.115 0.000 1.020 236 D CA 0.924 54.997 54.000 0.122 0.000 0.892 236 D CB 0.076 40.938 40.800 0.102 0.000 0.900 236 D HN 0.904 nan 8.370 nan 0.000 0.531 237 G N 0.176 109.052 108.800 0.127 0.000 2.195 237 G HA2 -0.286 3.675 3.960 0.001 0.000 0.246 237 G HA3 -0.286 3.675 3.960 0.001 0.000 0.246 237 G C 0.409 175.343 174.900 0.057 0.000 0.984 237 G CA 0.426 45.566 45.100 0.067 0.000 0.633 237 G HN 0.823 nan 8.290 nan 0.000 0.525 238 S N 0.529 116.347 115.700 0.196 0.000 2.603 238 S HA 0.651 5.122 4.470 0.001 0.000 0.268 238 S C 0.188 174.995 174.600 0.344 0.000 1.317 238 S CA -0.448 57.934 58.200 0.304 0.000 1.012 238 S CB 1.134 64.544 63.200 0.349 0.000 0.926 238 S HN 0.436 nan 8.310 nan 0.000 0.539 239 H N -0.545 118.806 119.070 0.469 0.000 2.615 239 H HA 0.417 4.974 4.556 0.001 0.000 0.346 239 H C -0.544 175.132 175.328 0.580 0.000 1.200 239 H CA -0.751 55.545 56.048 0.415 0.000 1.264 239 H CB 1.489 31.401 29.762 0.251 0.000 1.699 239 H HN 0.426 nan 8.280 nan 0.000 0.567 240 V N 2.927 123.159 119.914 0.531 0.000 2.405 240 V HA -0.060 4.061 4.120 0.001 0.000 0.264 240 V C 0.699 177.070 176.094 0.463 0.000 1.048 240 V CA 0.234 62.854 62.300 0.533 0.000 0.966 240 V CB 0.460 32.490 31.823 0.346 0.000 1.015 240 V HN 0.803 nan 8.190 nan 0.000 0.477 241 D N 3.114 123.829 120.400 0.524 0.000 2.473 241 D HA 0.013 4.654 4.640 0.001 0.000 0.230 241 D C 0.202 176.731 176.300 0.382 0.000 1.097 241 D CA 0.090 54.327 54.000 0.396 0.000 0.861 241 D CB 0.295 41.313 40.800 0.363 0.000 1.114 241 D HN 0.428 nan 8.370 nan 0.000 0.500 242 Y N 1.869 122.363 120.300 0.323 0.000 2.393 242 Y HA 0.542 5.092 4.550 0.001 0.000 0.341 242 Y C -0.906 175.124 175.900 0.216 0.000 0.988 242 Y CA -1.085 57.149 58.100 0.224 0.000 1.078 242 Y CB 1.842 40.433 38.460 0.218 0.000 1.203 242 Y HN -0.005 nan 8.280 nan 0.000 0.453 243 S N 3.492 118.651 115.700 -0.900 0.000 2.569 243 S HA 0.448 4.919 4.470 0.001 0.000 0.280 243 S C -1.130 172.489 174.600 -1.634 0.000 1.111 243 S CA -0.928 56.621 58.200 -1.085 0.000 0.887 243 S CB 1.808 64.737 63.200 -0.452 0.000 1.095 243 S HN 0.709 nan 8.310 nan 0.000 0.476 244 N N 0.318 117.647 118.700 -2.285 0.000 2.536 244 N HA 0.292 5.033 4.740 0.001 0.000 0.286 244 N C -1.545 173.197 175.510 -1.281 0.000 1.577 244 N CA -0.625 51.447 53.050 -1.629 0.000 0.883 244 N CB 0.098 37.764 38.487 -1.367 0.000 1.390 244 N HN 0.745 nan 8.380 nan 0.000 0.491 245 W N 1.673 122.535 121.300 -0.730 0.000 2.231 245 W HA 0.300 4.960 4.660 0.000 0.000 0.341 245 W C 1.171 177.556 176.519 -0.223 0.000 1.298 245 W CA -0.622 56.541 57.345 -0.303 0.000 1.266 245 W CB 0.448 29.795 29.460 -0.189 0.000 1.172 245 W HN 0.110 nan 8.180 nan 0.000 0.568 246 A N 5.011 127.929 122.820 0.164 0.000 2.406 246 A HA 0.317 4.637 4.320 0.001 0.000 0.243 246 A C -2.164 175.458 177.584 0.062 0.000 1.082 246 A CA -1.241 50.841 52.037 0.076 0.000 0.786 246 A CB -0.525 18.526 19.000 0.084 0.000 1.029 246 A HN 0.403 nan 8.150 nan 0.000 0.495 247 P HA 0.255 nan 4.420 nan 0.000 0.264 247 P C 0.976 178.271 177.300 -0.008 0.000 1.193 247 P CA 1.867 64.968 63.100 0.001 0.000 0.763 247 P CB 0.586 32.282 31.700 -0.006 0.000 0.810 248 G N 1.448 110.228 108.800 -0.034 0.000 2.225 248 G HA2 -0.188 3.772 3.960 0.001 0.000 0.254 248 G HA3 -0.188 3.772 3.960 0.001 0.000 0.254 248 G C 0.103 174.944 174.900 -0.098 0.000 0.988 248 G CA -0.240 44.827 45.100 -0.055 0.000 0.625 248 G HN 0.523 nan 8.290 nan 0.000 0.527 249 E N 1.408 121.549 120.200 -0.099 0.000 2.222 249 E HA 0.499 4.849 4.350 0.001 0.000 0.272 249 E C -2.377 173.851 176.600 -0.620 0.000 0.982 249 E CA -1.837 54.434 56.400 -0.215 0.000 0.842 249 E CB 1.678 31.400 29.700 0.036 0.000 1.144 249 E HN 0.256 nan 8.360 nan 0.000 0.397 250 P HA 0.061 nan 4.420 nan 0.000 0.278 250 P C 0.576 177.662 177.300 -0.356 0.000 1.238 250 P CA -0.075 62.552 63.100 -0.787 0.000 0.794 250 P CB 0.739 31.786 31.700 -1.089 0.000 0.955 251 T N -1.712 112.722 114.554 -0.201 0.000 3.014 251 T HA -0.018 4.332 4.350 0.001 0.000 0.263 251 T C 1.152 175.790 174.700 -0.104 0.000 1.078 251 T CA 0.413 62.437 62.100 -0.127 0.000 1.135 251 T CB -0.867 67.951 68.868 -0.083 0.000 0.895 251 T HN 0.565 nan 8.240 nan 0.000 0.480 259 c N 0.573 119.046 118.600 -0.213 0.000 2.435 259 c HA 0.804 5.375 4.570 0.001 0.000 0.333 259 c C -0.189 173.934 174.090 0.056 0.000 1.202 259 c CA -0.501 55.549 56.329 -0.465 0.000 1.830 259 c CB 1.225 43.182 42.510 -0.921 0.000 2.326 259 c HN 0.297 nan 8.230 nan 0.000 0.507 260 V N 4.764 124.730 119.914 0.087 0.000 2.435 260 V HA 0.567 4.688 4.120 0.001 0.000 0.290 260 V C 0.084 176.428 176.094 0.417 0.000 1.030 260 V CA -0.251 62.173 62.300 0.206 0.000 0.881 260 V CB 1.332 33.096 31.823 -0.098 0.000 0.983 260 V HN 0.951 nan 8.190 nan 0.000 0.445 261 M N 4.016 123.779 119.600 0.271 0.000 2.664 261 M HA 0.746 5.226 4.480 0.001 0.000 0.314 261 M C -0.774 175.569 176.300 0.071 0.000 1.200 261 M CA -0.664 54.706 55.300 0.117 0.000 0.916 261 M CB 2.312 34.785 32.600 -0.211 0.000 1.717 261 M HN 0.597 nan 8.290 nan 0.000 0.470 262 M N 2.750 122.385 119.600 0.057 0.000 2.129 262 M HA 0.460 4.941 4.480 0.001 0.000 0.348 262 M C -0.532 175.798 176.300 0.051 0.000 1.116 262 M CA -0.567 54.806 55.300 0.121 0.000 1.022 262 M CB 1.012 33.691 32.600 0.132 0.000 1.599 262 M HN 0.751 nan 8.290 nan 0.000 0.449 263 R N 2.559 123.096 120.500 0.062 0.000 2.738 263 R HA 0.232 4.573 4.340 0.001 0.000 0.275 263 R C 1.229 177.509 176.300 -0.033 0.000 1.121 263 R CA 0.521 56.612 56.100 -0.014 0.000 1.207 263 R CB -0.158 30.137 30.300 -0.008 0.000 1.141 263 R HN 1.036 nan 8.270 nan 0.000 0.571 264 G N 0.155 108.890 108.800 -0.109 0.000 2.475 264 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 264 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 264 G C 1.256 176.132 174.900 -0.041 0.000 1.125 264 G CA 1.211 46.249 45.100 -0.103 0.000 0.755 264 G HN 0.619 nan 8.290 nan 0.000 0.565 265 S N -0.575 115.104 115.700 -0.035 0.000 2.555 265 S HA 0.313 4.784 4.470 0.001 0.000 0.230 265 S C 2.024 176.625 174.600 0.003 0.000 0.978 265 S CA 0.987 59.179 58.200 -0.013 0.000 0.934 265 S CB -0.163 63.028 63.200 -0.014 0.000 0.766 265 S HN 1.572 nan 8.310 nan 0.000 0.533 266 G N 1.156 109.975 108.800 0.031 0.000 2.241 266 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 266 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 266 G C 0.247 175.233 174.900 0.144 0.000 0.998 266 G CA -0.002 45.151 45.100 0.087 0.000 0.621 266 G HN 0.593 nan 8.290 nan 0.000 0.519 267 R N -0.445 120.094 120.500 0.066 0.000 2.582 267 R HA 0.420 4.760 4.340 0.001 0.000 0.271 267 R C -0.100 176.334 176.300 0.223 0.000 1.078 267 R CA -0.279 55.825 56.100 0.008 0.000 1.127 267 R CB 0.435 30.714 30.300 -0.034 0.000 1.038 267 R HN 0.234 nan 8.270 nan 0.000 0.500 268 W N 0.942 122.217 121.300 -0.042 0.000 2.449 268 W HA 0.305 4.966 4.660 0.002 0.000 0.331 268 W C 0.100 176.713 176.519 0.157 0.000 1.119 268 W CA -0.901 56.407 57.345 -0.061 0.000 1.240 268 W CB 0.253 29.436 29.460 -0.461 0.000 1.251 268 W HN 0.465 nan 8.180 nan 0.000 0.576 269 N N 1.902 120.827 118.700 0.375 0.000 2.295 269 N HA 0.165 4.906 4.740 0.001 0.000 0.293 269 N C -1.327 174.355 175.510 0.287 0.000 1.040 269 N CA -0.476 52.759 53.050 0.309 0.000 0.840 269 N CB 1.236 39.819 38.487 0.160 0.000 1.468 269 N HN 0.321 nan 8.380 nan 0.000 0.478 270 D N 2.079 122.624 120.400 0.241 0.000 2.345 270 D HA 0.545 5.186 4.640 0.001 0.000 0.247 270 D C -0.667 175.700 176.300 0.111 0.000 1.108 270 D CA -0.460 53.644 54.000 0.173 0.000 0.894 270 D CB 1.385 42.271 40.800 0.144 0.000 1.203 270 D HN 0.553 nan 8.370 nan 0.000 0.430 271 A N 1.249 124.156 122.820 0.145 0.000 2.566 271 A HA 0.576 4.897 4.320 0.001 0.000 0.292 271 A C -0.965 176.695 177.584 0.127 0.000 1.112 271 A CA -1.026 51.107 52.037 0.161 0.000 0.707 271 A CB 0.720 19.899 19.000 0.298 0.000 1.302 271 A HN 0.390 nan 8.150 nan 0.000 0.409 272 F N 0.534 120.594 119.950 0.184 0.000 2.578 272 F HA 0.142 4.670 4.527 0.001 0.000 0.376 272 F C 1.630 177.550 175.800 0.200 0.000 1.085 272 F CA 0.202 58.286 58.000 0.140 0.000 1.260 272 F CB 0.396 39.463 39.000 0.113 0.000 1.095 272 F HN 0.565 nan 8.300 nan 0.000 0.573 273 c N 1.382 120.099 118.600 0.195 0.000 2.419 273 c HA -0.158 4.413 4.570 0.001 0.000 0.281 273 c C 2.142 176.297 174.090 0.109 0.000 1.336 273 c CA 1.098 57.436 56.329 0.015 0.000 1.770 273 c CB -1.059 41.377 42.510 -0.124 0.000 1.929 273 c HN 0.869 nan 8.230 nan 0.000 0.509 274 D N 0.521 121.039 120.400 0.198 0.000 2.328 274 D HA -0.044 4.597 4.640 0.001 0.000 0.221 274 D C 0.847 177.299 176.300 0.253 0.000 1.072 274 D CA -0.102 53.998 54.000 0.166 0.000 0.850 274 D CB -0.472 40.391 40.800 0.105 0.000 0.922 274 D HN 0.436 nan 8.370 nan 0.000 0.516 275 R N 1.183 121.926 120.500 0.406 0.000 2.623 275 R HA 0.085 4.426 4.340 0.001 0.000 0.271 275 R C -0.351 176.231 176.300 0.470 0.000 1.043 275 R CA -0.029 56.315 56.100 0.406 0.000 1.083 275 R CB 0.541 31.113 30.300 0.453 0.000 0.974 275 R HN -0.142 nan 8.270 nan 0.000 0.436 276 K N 5.202 125.773 120.400 0.284 0.000 2.253 276 K HA 0.289 4.610 4.320 0.001 0.000 0.277 276 K C -0.678 176.025 176.600 0.172 0.000 1.053 276 K CA -0.289 56.160 56.287 0.270 0.000 0.892 276 K CB 1.068 33.679 32.500 0.184 0.000 1.102 276 K HN 0.414 nan 8.250 nan 0.000 0.469 277 L N 0.615 121.946 121.223 0.180 0.000 2.330 277 L HA 0.399 4.739 4.340 0.001 0.000 0.271 277 L C 1.363 178.313 176.870 0.134 0.000 1.013 277 L CA -0.675 54.163 54.840 -0.003 0.000 0.816 277 L CB 1.779 43.598 42.059 -0.400 0.000 1.287 277 L HN 0.818 nan 8.230 nan 0.000 0.435 278 G N 0.477 109.325 108.800 0.080 0.000 2.985 278 G HA2 0.449 4.409 3.960 0.001 0.000 0.209 278 G HA3 0.449 4.409 3.960 0.001 0.000 0.209 278 G C 0.221 175.198 174.900 0.128 0.000 1.165 278 G CA 0.718 45.889 45.100 0.120 0.000 0.776 278 G HN 0.657 nan 8.290 nan 0.000 0.541 279 A N -0.124 122.784 122.820 0.147 0.000 2.610 279 A HA 0.794 5.114 4.320 0.001 0.000 0.291 279 A C -1.793 175.899 177.584 0.180 0.000 1.086 279 A CA -0.789 51.237 52.037 -0.019 0.000 0.677 279 A CB 1.265 20.205 19.000 -0.101 0.000 1.278 279 A HN 0.624 nan 8.150 nan 0.000 0.414 280 W N -0.477 120.872 121.300 0.082 0.000 3.298 280 W HA 0.591 5.252 4.660 0.001 0.000 0.302 280 W C -2.279 174.264 176.519 0.039 0.000 1.255 280 W CA -0.870 56.551 57.345 0.127 0.000 1.196 280 W CB 0.655 30.230 29.460 0.191 0.000 1.364 280 W HN 0.640 nan 8.180 nan 0.000 0.566 281 V N 2.001 122.023 119.914 0.181 0.000 2.588 281 V HA 0.496 4.616 4.120 0.001 0.000 0.304 281 V C -0.036 176.110 176.094 0.087 0.000 1.042 281 V CA -0.285 61.992 62.300 -0.038 0.000 0.877 281 V CB 1.379 33.150 31.823 -0.085 0.000 0.996 281 V HN 0.714 nan 8.190 nan 0.000 0.425 282 c N 3.490 122.106 118.600 0.025 0.000 2.399 282 c HA 0.904 5.474 4.570 0.001 0.000 0.348 282 c C -0.271 173.905 174.090 0.142 0.000 1.183 282 c CA -0.503 55.900 56.329 0.123 0.000 2.023 282 c CB 1.271 43.875 42.510 0.158 0.000 2.361 282 c HN 1.041 nan 8.230 nan 0.000 0.521 283 D N -0.121 120.392 120.400 0.189 0.000 2.559 283 D HA 0.806 5.447 4.640 0.001 0.000 0.250 283 D C -0.788 175.570 176.300 0.098 0.000 1.135 283 D CA -0.690 53.353 54.000 0.072 0.000 0.955 283 D CB 0.997 41.645 40.800 -0.253 0.000 1.442 283 D HN 0.840 nan 8.370 nan 0.000 0.471 284 R N -0.571 119.874 120.500 -0.092 0.000 2.728 284 R HA 0.491 4.832 4.340 0.001 0.000 0.274 284 R C -1.098 175.073 176.300 -0.215 0.000 1.030 284 R CA -1.123 54.871 56.100 -0.178 0.000 0.876 284 R CB 0.455 30.551 30.300 -0.339 0.000 1.259 284 R HN 0.381 nan 8.270 nan 0.000 0.468 285 L N 1.712 122.828 121.223 -0.178 0.000 2.380 285 L HA 0.413 4.754 4.340 0.001 0.000 0.273 285 L C 0.780 177.552 176.870 -0.163 0.000 1.138 285 L CA -0.540 54.210 54.840 -0.150 0.000 0.832 285 L CB 1.151 43.142 42.059 -0.113 0.000 1.124 285 L HN 0.830 nan 8.230 nan 0.000 0.454 286 A N 2.370 125.112 122.820 -0.130 0.000 2.445 286 A HA 0.420 4.741 4.320 0.001 0.000 0.242 286 A C 0.465 177.990 177.584 -0.099 0.000 1.075 286 A CA -0.268 51.704 52.037 -0.108 0.000 0.777 286 A CB 0.148 19.104 19.000 -0.074 0.000 1.013 286 A HN 0.767 nan 8.150 nan 0.000 0.493 287 T N -0.903 113.595 114.554 -0.093 0.000 2.902 287 T HA 0.524 4.875 4.350 0.001 0.000 0.280 287 T C 0.197 174.863 174.700 -0.057 0.000 0.992 287 T CA -0.757 61.297 62.100 -0.076 0.000 1.015 287 T CB 1.001 69.822 68.868 -0.080 0.000 1.044 287 T HN 0.669 nan 8.240 nan 0.000 0.520 288 c N 0.000 118.571 118.600 -0.049 0.000 2.653 288 c HA 0.000 4.571 4.570 0.001 0.000 0.325 288 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 288 c CB 0.000 42.487 42.510 -0.039 0.000 2.134 288 c HN 0.000 nan 8.230 nan 0.000 0.568