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 1f1g_1_B DATA FIRST_RESID 156 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 156 V HA 0.000 nan 4.120 nan 0.000 0.244 156 V C 0.000 176.119 176.094 0.041 0.000 1.182 156 V CA 0.000 62.316 62.300 0.026 0.000 1.235 156 V CB 0.000 31.835 31.823 0.020 0.000 1.184 157 Q N 1.691 121.516 119.800 0.041 0.000 2.377 157 Q HA 0.905 5.244 4.340 -0.002 0.000 0.271 157 Q C -0.460 175.581 176.000 0.069 0.000 1.077 157 Q CA -0.495 55.347 55.803 0.065 0.000 0.820 157 Q CB 2.901 31.669 28.738 0.050 0.000 1.347 157 Q HN 1.108 nan 8.270 nan 0.000 0.444 158 A N 1.194 124.092 122.820 0.130 0.000 2.569 158 A HA 0.906 5.225 4.320 -0.002 0.000 0.290 158 A C -1.681 176.056 177.584 0.254 0.000 1.136 158 A CA -0.622 51.491 52.037 0.126 0.000 0.710 158 A CB 2.114 21.116 19.000 0.004 0.000 1.303 158 A HN 0.456 nan 8.150 nan 0.000 0.413 159 V N -0.782 119.262 119.914 0.216 0.000 3.048 159 V HA 0.803 4.922 4.120 -0.002 0.000 0.303 159 V C -1.029 175.186 176.094 0.202 0.000 1.214 159 V CA 0.224 62.660 62.300 0.226 0.000 0.984 159 V CB 1.947 33.839 31.823 0.115 0.000 1.054 159 V HN 2.171 nan 8.190 nan 0.000 0.430 160 A N 4.891 127.845 122.820 0.223 0.000 2.356 160 A HA 0.840 5.159 4.320 -0.002 0.000 0.310 160 A C -1.198 176.454 177.584 0.113 0.000 1.075 160 A CA -0.531 51.604 52.037 0.163 0.000 0.746 160 A CB 1.906 21.034 19.000 0.213 0.000 1.221 160 A HN 1.138 nan 8.150 nan 0.000 0.443 161 V N 4.092 124.052 119.914 0.076 0.000 2.333 161 V HA 0.259 4.378 4.120 -0.002 0.000 0.274 161 V C -0.095 176.029 176.094 0.051 0.000 1.028 161 V CA -0.183 62.151 62.300 0.057 0.000 0.851 161 V CB 0.806 32.652 31.823 0.039 0.000 1.000 161 V HN 0.727 nan 8.190 nan 0.000 0.456 162 L N 6.262 127.518 121.223 0.056 0.000 2.313 162 L HA 0.528 4.867 4.340 -0.002 0.000 0.282 162 L C 0.197 177.082 176.870 0.025 0.000 1.092 162 L CA -0.035 54.831 54.840 0.045 0.000 0.831 162 L CB 0.305 42.400 42.059 0.061 0.000 1.159 162 L HN 0.575 nan 8.230 nan 0.000 0.442 163 K N 2.060 122.467 120.400 0.013 0.000 2.482 163 K HA 0.889 5.208 4.320 -0.002 0.000 0.257 163 K C -0.321 176.277 176.600 -0.003 0.000 0.969 163 K CA -0.856 55.435 56.287 0.006 0.000 0.842 163 K CB 2.769 35.273 32.500 0.006 0.000 1.359 163 K HN 0.728 nan 8.250 nan 0.000 0.441 164 G N -0.016 108.782 108.800 -0.003 0.000 2.427 164 G HA2 0.131 4.090 3.960 -0.002 0.000 0.306 164 G HA3 0.131 4.090 3.960 -0.002 0.000 0.306 164 G C -1.235 173.663 174.900 -0.003 0.000 1.280 164 G CA -0.497 44.599 45.100 -0.007 0.000 0.837 164 G HN 0.503 nan 8.290 nan 0.000 0.482 165 D N 0.130 120.528 120.400 -0.003 0.000 2.395 165 D HA 0.297 4.936 4.640 -0.002 0.000 0.213 165 D C 1.647 177.947 176.300 0.001 0.000 1.110 165 D CA 0.656 54.656 54.000 -0.001 0.000 0.835 165 D CB 1.155 41.955 40.800 0.000 0.000 0.965 165 D HN 0.463 nan 8.370 nan 0.000 0.505 166 A N -0.046 122.774 122.820 0.000 0.000 2.387 166 A HA 0.513 4.832 4.320 -0.002 0.000 0.234 166 A C 1.692 179.278 177.584 0.003 0.000 1.253 166 A CA 0.580 52.618 52.037 0.002 0.000 0.894 166 A CB 0.122 19.123 19.000 0.002 0.000 0.963 166 A HN 0.178 nan 8.150 nan 0.000 0.508 167 G N -1.527 107.274 108.800 0.002 0.000 2.195 167 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.246 167 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.246 167 G C 0.173 175.074 174.900 0.002 0.000 0.984 167 G CA 0.184 45.285 45.100 0.002 0.000 0.633 167 G HN 0.824 nan 8.290 nan 0.000 0.525 168 V N 1.619 121.534 119.914 0.001 0.000 2.472 168 V HA 0.808 4.927 4.120 -0.002 0.000 0.290 168 V C 0.481 176.577 176.094 0.003 0.000 1.037 168 V CA 0.283 62.583 62.300 0.000 0.000 0.908 168 V CB 1.538 33.359 31.823 -0.003 0.000 0.985 168 V HN 1.286 nan 8.190 nan 0.000 0.454 169 S N 2.543 118.247 115.700 0.006 0.000 2.588 169 S HA 0.989 5.458 4.470 -0.002 0.000 0.269 169 S C -0.476 174.135 174.600 0.019 0.000 1.157 169 S CA -0.083 58.125 58.200 0.012 0.000 0.824 169 S CB 2.123 65.329 63.200 0.010 0.000 1.126 169 S HN 1.551 nan 8.310 nan 0.000 0.464 170 G N -0.418 108.399 108.800 0.029 0.000 2.341 170 G HA2 0.544 4.503 3.960 -0.002 0.000 0.299 170 G HA3 0.544 4.503 3.960 -0.002 0.000 0.299 170 G C -2.160 172.770 174.900 0.050 0.000 1.274 170 G CA -0.078 45.044 45.100 0.038 0.000 0.853 170 G HN 1.476 nan 8.290 nan 0.000 0.493 171 V N -0.343 119.606 119.914 0.058 0.000 2.733 171 V HA 0.668 4.787 4.120 -0.002 0.000 0.306 171 V C -0.634 175.505 176.094 0.075 0.000 1.084 171 V CA -0.658 61.678 62.300 0.059 0.000 0.905 171 V CB 1.780 33.622 31.823 0.032 0.000 1.010 171 V HN 0.787 nan 8.190 nan 0.000 0.424 172 V N 4.581 124.544 119.914 0.081 0.000 2.444 172 V HA 0.519 4.638 4.120 -0.002 0.000 0.294 172 V C -0.197 175.837 176.094 -0.101 0.000 1.022 172 V CA -0.881 61.431 62.300 0.020 0.000 0.850 172 V CB 1.829 33.708 31.823 0.092 0.000 0.992 172 V HN 0.822 nan 8.190 nan 0.000 0.426 173 K N 4.005 124.273 120.400 -0.221 0.000 2.156 173 K HA 0.764 5.083 4.320 -0.002 0.000 0.254 173 K C -1.534 174.828 176.600 -0.397 0.000 0.950 173 K CA -0.455 55.731 56.287 -0.167 0.000 0.849 173 K CB 2.070 34.518 32.500 -0.086 0.000 1.100 173 K HN 0.453 nan 8.250 nan 0.000 0.434 174 F N 0.776 120.721 119.950 -0.008 0.000 2.556 174 F HA 0.357 4.883 4.527 -0.002 0.000 0.314 174 F C -0.117 175.674 175.800 -0.015 0.000 1.106 174 F CA -0.754 57.234 58.000 -0.019 0.000 0.911 174 F CB 2.252 41.247 39.000 -0.008 0.000 1.190 174 F HN 0.468 nan 8.300 nan 0.000 0.448 175 E N 2.264 122.554 120.200 0.151 0.000 2.308 175 E HA 0.406 4.755 4.350 -0.002 0.000 0.275 175 E C -1.835 174.817 176.600 0.086 0.000 0.890 175 E CA -0.670 55.787 56.400 0.095 0.000 0.754 175 E CB 2.164 31.890 29.700 0.044 0.000 1.207 175 E HN 0.705 nan 8.360 nan 0.000 0.426 176 Q N 3.276 123.119 119.800 0.071 0.000 2.268 176 Q HA 0.524 4.863 4.340 -0.002 0.000 0.266 176 Q C -0.809 175.217 176.000 0.044 0.000 1.006 176 Q CA -0.130 55.709 55.803 0.061 0.000 0.824 176 Q CB 1.760 30.539 28.738 0.068 0.000 1.306 176 Q HN 0.690 nan 8.270 nan 0.000 0.424 177 A N 2.548 125.390 122.820 0.038 0.000 1.898 177 A HA 0.119 4.438 4.320 -0.002 0.000 0.214 177 A C 0.495 178.095 177.584 0.028 0.000 1.183 177 A CA 1.538 53.593 52.037 0.029 0.000 0.622 177 A CB 0.085 19.101 19.000 0.026 0.000 0.824 177 A HN 0.756 nan 8.150 nan 0.000 0.444 178 S N -2.604 113.114 115.700 0.031 0.000 2.596 178 S HA 0.413 4.882 4.470 -0.002 0.000 0.270 178 S C 0.237 174.858 174.600 0.035 0.000 1.155 178 S CA 0.143 58.360 58.200 0.029 0.000 0.827 178 S CB 1.320 64.535 63.200 0.025 0.000 1.130 178 S HN 0.297 nan 8.310 nan 0.000 0.467 179 E N 1.007 121.228 120.200 0.034 0.000 2.118 179 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 179 E C 1.689 178.318 176.600 0.047 0.000 0.992 179 E CA 1.820 58.245 56.400 0.042 0.000 0.804 179 E CB -0.207 29.516 29.700 0.039 0.000 0.741 179 E HN 0.756 nan 8.360 nan 0.000 0.458 180 S N -0.299 115.425 115.700 0.040 0.000 2.522 180 S HA 0.011 4.480 4.470 -0.002 0.000 0.227 180 S C 0.531 175.157 174.600 0.043 0.000 0.986 180 S CA -0.086 58.138 58.200 0.040 0.000 0.929 180 S CB 0.116 63.334 63.200 0.030 0.000 0.769 180 S HN 0.053 nan 8.310 nan 0.000 0.529 181 E N 2.460 122.687 120.200 0.044 0.000 2.283 181 E HA 0.516 4.865 4.350 -0.002 0.000 0.267 181 E C -2.728 173.908 176.600 0.060 0.000 1.045 181 E CA -2.853 53.575 56.400 0.046 0.000 0.884 181 E CB 0.029 29.753 29.700 0.040 0.000 1.106 181 E HN 0.138 nan 8.360 nan 0.000 0.408 182 P HA 0.063 nan 4.420 nan 0.000 0.269 182 P C -0.552 176.801 177.300 0.088 0.000 1.215 182 P CA 0.118 63.268 63.100 0.084 0.000 0.780 182 P CB 0.379 32.130 31.700 0.084 0.000 0.898 183 T N 2.110 116.733 114.554 0.116 0.000 2.806 183 T HA 0.264 4.613 4.350 -0.002 0.000 0.290 183 T C 0.114 174.870 174.700 0.093 0.000 0.966 183 T CA -0.104 62.071 62.100 0.125 0.000 1.060 183 T CB -0.070 68.909 68.868 0.185 0.000 0.927 183 T HN 0.225 nan 8.240 nan 0.000 0.485 184 T N 3.596 118.174 114.554 0.040 0.000 2.749 184 T HA 0.401 4.750 4.350 -0.002 0.000 0.295 184 T C 0.021 174.621 174.700 -0.166 0.000 0.936 184 T CA -0.448 61.619 62.100 -0.055 0.000 1.060 184 T CB 0.489 69.329 68.868 -0.046 0.000 0.904 184 T HN 0.300 nan 8.240 nan 0.000 0.500 185 V N 4.410 124.072 119.914 -0.421 0.000 2.417 185 V HA 0.637 4.756 4.120 -0.002 0.000 0.291 185 V C 0.124 175.879 176.094 -0.565 0.000 1.024 185 V CA -0.757 61.156 62.300 -0.645 0.000 0.861 185 V CB 1.498 32.771 31.823 -0.917 0.000 0.985 185 V HN 1.052 nan 8.190 nan 0.000 0.436 186 S N 4.536 120.012 115.700 -0.373 0.000 2.570 186 S HA 0.927 5.396 4.470 -0.002 0.000 0.286 186 S C -1.139 173.380 174.600 -0.135 0.000 1.099 186 S CA -0.776 57.255 58.200 -0.281 0.000 0.913 186 S CB 2.065 65.111 63.200 -0.257 0.000 1.085 186 S HN 0.839 nan 8.310 nan 0.000 0.480 187 Y N -1.432 118.779 120.300 -0.149 0.000 2.571 187 Y HA 0.810 5.359 4.550 -0.001 0.000 0.341 187 Y C -1.112 174.725 175.900 -0.106 0.000 1.076 187 Y CA -1.065 56.967 58.100 -0.113 0.000 1.029 187 Y CB 1.328 39.708 38.460 -0.133 0.000 1.308 187 Y HN 0.686 nan 8.280 nan 0.000 0.461 188 E N 3.476 123.708 120.200 0.053 0.000 2.265 188 E HA 0.585 4.934 4.350 -0.002 0.000 0.262 188 E C -1.566 175.069 176.600 0.059 0.000 0.889 188 E CA -0.595 55.814 56.400 0.016 0.000 0.789 188 E CB 2.702 32.383 29.700 -0.031 0.000 1.221 188 E HN 0.678 nan 8.360 nan 0.000 0.414 189 I N 1.940 122.546 120.570 0.060 0.000 2.499 189 I HA 0.549 4.718 4.170 -0.002 0.000 0.288 189 I C -0.371 175.752 176.117 0.010 0.000 1.048 189 I CA -0.810 60.505 61.300 0.025 0.000 1.062 189 I CB 1.924 39.913 38.000 -0.017 0.000 1.238 189 I HN 0.460 nan 8.210 nan 0.000 0.426 190 A N 3.614 126.438 122.820 0.006 0.000 2.311 190 A HA 0.836 5.155 4.320 -0.002 0.000 0.334 190 A C 0.832 178.416 177.584 0.000 0.000 1.139 190 A CA 0.109 52.147 52.037 0.002 0.000 0.830 190 A CB 1.153 20.155 19.000 0.002 0.000 1.234 190 A HN 1.276 nan 8.150 nan 0.000 0.483 191 G N 0.493 109.294 108.800 0.000 0.000 2.157 191 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 191 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 191 G C 0.111 175.011 174.900 0.001 0.000 0.979 191 G CA 0.167 45.268 45.100 0.001 0.000 0.650 191 G HN 0.804 nan 8.290 nan 0.000 0.529 192 N N 0.733 119.433 118.700 -0.001 0.000 2.381 192 N HA 0.362 5.101 4.740 -0.002 0.000 0.254 192 N C 0.698 176.211 175.510 0.003 0.000 1.264 192 N CA 0.303 53.352 53.050 -0.000 0.000 0.942 192 N CB 0.466 38.948 38.487 -0.008 0.000 1.190 192 N HN 0.258 nan 8.380 nan 0.000 0.495 193 S N 1.799 117.503 115.700 0.007 0.000 2.558 193 S HA 0.086 4.555 4.470 -0.002 0.000 0.288 193 S C -1.988 172.615 174.600 0.006 0.000 1.318 193 S CA -0.631 57.574 58.200 0.008 0.000 1.056 193 S CB 0.197 63.404 63.200 0.013 0.000 0.853 193 S HN 0.458 nan 8.310 nan 0.000 0.505 194 P HA 0.211 nan 4.420 nan 0.000 0.276 194 P C -0.619 176.685 177.300 0.006 0.000 1.244 194 P CA -0.422 62.681 63.100 0.005 0.000 0.801 194 P CB 0.292 31.994 31.700 0.004 0.000 1.006 195 N N -1.690 117.013 118.700 0.005 0.000 2.725 195 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 195 N C -0.103 175.412 175.510 0.007 0.000 1.031 195 N CA 1.413 54.467 53.050 0.006 0.000 0.720 195 N CB -1.735 36.756 38.487 0.006 0.000 0.930 195 N HN 0.701 nan 8.380 nan 0.000 0.543 196 A N -0.255 122.569 122.820 0.007 0.000 2.504 196 A HA 0.786 5.105 4.320 -0.002 0.000 0.285 196 A C -0.788 176.799 177.584 0.006 0.000 1.261 196 A CA -0.654 51.388 52.037 0.008 0.000 0.741 196 A CB 1.693 20.699 19.000 0.010 0.000 1.327 196 A HN 0.123 nan 8.150 nan 0.000 0.441 197 E N 0.538 120.743 120.200 0.008 0.000 2.234 197 E HA 0.542 4.891 4.350 -0.002 0.000 0.266 197 E C -1.258 175.349 176.600 0.010 0.000 0.877 197 E CA -0.887 55.515 56.400 0.004 0.000 0.758 197 E CB 2.000 31.706 29.700 0.010 0.000 1.170 197 E HN 0.395 nan 8.360 nan 0.000 0.415 198 R N 1.113 121.611 120.500 -0.005 0.000 2.561 198 R HA 0.398 4.737 4.340 -0.002 0.000 0.297 198 R C -0.021 176.298 176.300 0.032 0.000 0.969 198 R CA -0.846 55.267 56.100 0.021 0.000 0.879 198 R CB 1.881 32.183 30.300 0.004 0.000 1.178 198 R HN 0.700 nan 8.270 nan 0.000 0.445 199 G N 1.483 110.335 108.800 0.088 0.000 2.491 199 G HA2 0.270 4.229 3.960 -0.002 0.000 0.238 199 G HA3 0.270 4.229 3.960 -0.002 0.000 0.238 199 G C -1.015 173.889 174.900 0.006 0.000 1.277 199 G CA 0.157 45.278 45.100 0.034 0.000 0.851 199 G HN 0.392 nan 8.290 nan 0.000 0.573 200 F N 2.130 121.728 119.950 -0.587 0.000 2.730 200 F HA 0.489 5.015 4.527 -0.001 0.000 0.335 200 F C -0.727 174.757 175.800 -0.526 0.000 1.212 200 F CA -1.030 56.714 58.000 -0.427 0.000 1.016 200 F CB 1.075 39.918 39.000 -0.262 0.000 1.290 200 F HN 0.650 nan 8.300 nan 0.000 0.495 201 H N 4.641 123.666 119.070 -0.075 0.000 2.980 201 H HA 0.594 5.150 4.556 -0.001 0.000 0.367 201 H C -0.817 174.476 175.328 -0.059 0.000 1.206 201 H CA -1.086 54.877 56.048 -0.141 0.000 1.126 201 H CB 2.097 31.647 29.762 -0.353 0.000 1.838 201 H HN 0.377 nan 8.280 nan 0.000 0.552 202 I N 2.817 123.444 120.570 0.094 0.000 2.352 202 I HA 0.126 4.295 4.170 -0.002 0.000 0.290 202 I C 0.209 176.416 176.117 0.151 0.000 1.036 202 I CA -0.039 61.331 61.300 0.118 0.000 1.336 202 I CB 0.215 38.268 38.000 0.089 0.000 1.407 202 I HN 0.460 nan 8.210 nan 0.000 0.497 203 H N 4.583 123.657 119.070 0.007 0.000 2.544 203 H HA 0.137 4.693 4.556 -0.001 0.000 0.342 203 H C 0.593 175.848 175.328 -0.121 0.000 1.185 203 H CA -0.536 55.519 56.048 0.013 0.000 1.264 203 H CB 2.177 31.973 29.762 0.056 0.000 1.607 203 H HN 0.627 nan 8.280 nan 0.000 0.550 204 E N 1.465 121.581 120.200 -0.140 0.000 2.077 204 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 204 E C -0.489 175.754 176.600 -0.595 0.000 0.989 204 E CA 1.091 57.197 56.400 -0.491 0.000 0.800 204 E CB 0.288 29.447 29.700 -0.901 0.000 0.746 204 E HN 0.232 nan 8.360 nan 0.000 0.452 205 F N -0.975 118.974 119.950 -0.003 0.000 2.480 205 F HA 0.433 4.959 4.527 -0.002 0.000 0.329 205 F C 0.914 176.689 175.800 -0.041 0.000 1.091 205 F CA -0.882 57.097 58.000 -0.036 0.000 0.972 205 F CB 1.856 40.852 39.000 -0.007 0.000 1.150 205 F HN -0.161 nan 8.300 nan 0.000 0.467 206 G N 1.050 109.934 108.800 0.139 0.000 3.741 206 G HA2 0.101 4.060 3.960 -0.002 0.000 0.263 206 G HA3 0.101 4.060 3.960 -0.002 0.000 0.263 206 G C -0.792 174.142 174.900 0.055 0.000 1.175 206 G CA -0.114 45.019 45.100 0.054 0.000 1.642 206 G HN 0.482 nan 8.290 nan 0.000 0.644 207 D N 0.729 121.181 120.400 0.085 0.000 2.414 207 D HA 0.461 5.100 4.640 -0.002 0.000 0.232 207 D C 0.611 176.927 176.300 0.026 0.000 1.070 207 D CA -0.705 53.317 54.000 0.036 0.000 0.839 207 D CB 1.583 42.388 40.800 0.009 0.000 1.079 207 D HN 0.056 nan 8.370 nan 0.000 0.521 208 A N 2.906 125.731 122.820 0.009 0.000 2.507 208 A HA 0.106 4.425 4.320 -0.002 0.000 0.270 208 A C 1.572 179.154 177.584 -0.002 0.000 1.318 208 A CA 0.169 52.209 52.037 0.004 0.000 0.924 208 A CB -0.364 18.638 19.000 0.002 0.000 1.061 208 A HN 0.568 nan 8.150 nan 0.000 0.516 209 T N -2.696 111.854 114.554 -0.007 0.000 3.035 209 T HA -0.031 4.318 4.350 -0.002 0.000 0.268 209 T C 0.657 175.353 174.700 -0.008 0.000 1.109 209 T CA 1.207 63.300 62.100 -0.011 0.000 1.119 209 T CB -0.267 68.588 68.868 -0.020 0.000 0.900 209 T HN 0.338 nan 8.240 nan 0.000 0.503 210 N N 0.694 119.392 118.700 -0.003 0.000 2.752 210 N HA 0.416 5.155 4.740 -0.002 0.000 0.260 210 N C 0.758 176.269 175.510 0.003 0.000 1.562 210 N CA 0.483 53.533 53.050 0.000 0.000 0.788 210 N CB 0.505 38.993 38.487 0.002 0.000 1.192 210 N HN 0.427 nan 8.380 nan 0.000 0.503 211 G N 1.258 110.057 108.800 -0.001 0.000 2.634 211 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.309 211 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.309 211 G C 0.803 175.696 174.900 -0.011 0.000 1.265 211 G CA 0.540 45.637 45.100 -0.005 0.000 0.998 211 G HN 0.569 nan 8.290 nan 0.000 0.551 212 c N 0.368 118.956 118.600 -0.021 0.000 2.906 212 c HA 0.439 5.008 4.570 -0.002 0.000 0.274 212 c C 2.773 176.850 174.090 -0.021 0.000 1.257 212 c CA 0.495 56.797 56.329 -0.044 0.000 1.695 212 c CB -0.799 41.658 42.510 -0.088 0.000 1.958 212 c HN 0.514 nan 8.230 nan 0.000 0.619 213 V N 1.978 121.899 119.914 0.011 0.000 2.379 213 V HA -0.139 3.980 4.120 -0.002 0.000 0.245 213 V C 2.416 178.553 176.094 0.072 0.000 1.044 213 V CA 2.579 64.905 62.300 0.042 0.000 1.036 213 V CB -0.689 31.155 31.823 0.036 0.000 0.664 213 V HN 0.703 nan 8.190 nan 0.000 0.453 214 S N 0.838 116.571 115.700 0.056 0.000 2.607 214 S HA 0.102 4.571 4.470 -0.002 0.000 0.224 214 S C 1.868 176.560 174.600 0.153 0.000 0.969 214 S CA 0.734 58.978 58.200 0.073 0.000 0.927 214 S CB -0.230 62.984 63.200 0.023 0.000 0.772 214 S HN 0.528 nan 8.310 nan 0.000 0.533 215 A N 1.553 124.457 122.820 0.139 0.000 2.121 215 A HA 0.465 4.784 4.320 -0.002 0.000 0.218 215 A C 1.623 179.400 177.584 0.321 0.000 1.154 215 A CA 0.770 52.921 52.037 0.190 0.000 0.679 215 A CB -1.330 17.696 19.000 0.042 0.000 0.795 215 A HN 1.423 nan 8.150 nan 0.000 0.458 216 G N -0.936 108.065 108.800 0.335 0.000 2.642 216 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.231 216 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.231 216 G C -2.492 172.592 174.900 0.305 0.000 1.338 216 G CA -0.180 45.130 45.100 0.350 0.000 0.883 216 G HN 0.526 nan 8.290 nan 0.000 0.570 217 P HA 0.288 nan 4.420 nan 0.000 0.282 217 P C -0.125 177.095 177.300 -0.134 0.000 1.287 217 P CA -0.505 62.609 63.100 0.024 0.000 0.792 217 P CB 0.355 31.999 31.700 -0.092 0.000 1.163 218 H N -0.925 117.839 119.070 -0.510 0.000 2.972 218 H HA -0.013 4.542 4.556 -0.002 0.000 0.343 218 H C 0.046 175.165 175.328 -0.349 0.000 1.054 218 H CA -0.533 55.179 56.048 -0.560 0.000 1.412 218 H CB -0.055 29.457 29.762 -0.417 0.000 1.385 218 H HN 0.287 nan 8.280 nan 0.000 0.600 219 F N 3.609 123.414 119.950 -0.242 0.000 2.557 219 F HA -0.014 4.514 4.527 0.001 0.000 0.384 219 F C 0.257 175.920 175.800 -0.228 0.000 1.057 219 F CA -0.464 57.390 58.000 -0.244 0.000 1.169 219 F CB -0.090 38.800 39.000 -0.184 0.000 1.070 219 F HN 0.491 nan 8.300 nan 0.000 0.554 220 N N 7.869 126.211 118.700 -0.597 0.000 2.673 220 N HA 0.291 5.030 4.740 -0.002 0.000 0.265 220 N C -2.145 173.035 175.510 -0.551 0.000 1.709 220 N CA -1.361 51.364 53.050 -0.541 0.000 0.792 220 N CB 0.519 38.712 38.487 -0.490 0.000 1.286 220 N HN 0.250 nan 8.380 nan 0.000 0.506 221 P HA -0.018 nan 4.420 nan 0.000 0.220 221 P C 0.457 177.462 177.300 -0.491 0.000 1.148 221 P CA 0.827 63.498 63.100 -0.714 0.000 0.803 221 P CB 0.002 31.094 31.700 -1.013 0.000 0.782 222 F N 0.110 119.949 119.950 -0.185 0.000 2.765 222 F HA 0.272 4.797 4.527 -0.003 0.000 0.302 222 F C 0.981 176.740 175.800 -0.068 0.000 1.111 222 F CA -0.625 57.313 58.000 -0.103 0.000 1.359 222 F CB -0.736 38.209 39.000 -0.092 0.000 1.097 222 F HN -0.171 nan 8.300 nan 0.000 0.577 223 K N 0.863 121.286 120.400 0.038 0.000 3.244 223 K HA -0.204 4.115 4.320 -0.002 0.000 0.270 223 K C -0.162 176.481 176.600 0.072 0.000 1.016 223 K CA 0.419 56.724 56.287 0.030 0.000 0.754 223 K CB -1.134 31.379 32.500 0.022 0.000 1.326 223 K HN 0.261 nan 8.250 nan 0.000 0.465 224 K N 0.476 120.947 120.400 0.119 0.000 2.168 224 K HA 0.319 4.638 4.320 -0.002 0.000 0.239 224 K C 0.856 177.542 176.600 0.143 0.000 0.999 224 K CA -0.442 55.909 56.287 0.107 0.000 0.900 224 K CB 1.167 33.721 32.500 0.090 0.000 1.111 224 K HN 0.260 nan 8.250 nan 0.000 0.452 225 T N -1.769 112.796 114.554 0.018 0.000 2.849 225 T HA 0.066 4.415 4.350 -0.002 0.000 0.284 225 T C 0.239 174.691 174.700 -0.413 0.000 1.004 225 T CA -0.482 61.584 62.100 -0.056 0.000 1.021 225 T CB 0.559 69.399 68.868 -0.048 0.000 1.013 225 T HN 0.535 nan 8.240 nan 0.000 0.527 226 H N -0.285 118.373 119.070 -0.685 0.000 2.848 226 H HA 0.514 5.069 4.556 -0.002 0.000 0.341 226 H C 0.496 175.609 175.328 -0.358 0.000 1.060 226 H CA 1.447 57.001 56.048 -0.824 0.000 1.444 226 H CB -0.173 29.342 29.762 -0.412 0.000 1.446 226 H HN 1.035 nan 8.280 nan 0.000 0.583 227 G N 1.859 110.118 108.800 -0.901 0.000 2.782 227 G HA2 0.581 4.540 3.960 -0.002 0.000 0.304 227 G HA3 0.581 4.540 3.960 -0.002 0.000 0.304 227 G C -1.269 173.361 174.900 -0.449 0.000 1.315 227 G CA -0.432 44.372 45.100 -0.494 0.000 0.791 227 G HN 0.872 nan 8.290 nan 0.000 0.519 228 A N -0.113 122.572 122.820 -0.226 0.000 2.304 228 A HA 0.680 4.999 4.320 -0.002 0.000 0.271 228 A C -1.142 176.363 177.584 -0.130 0.000 1.091 228 A CA -0.930 51.020 52.037 -0.145 0.000 0.812 228 A CB 0.607 19.554 19.000 -0.089 0.000 1.056 228 A HN 0.307 nan 8.150 nan 0.000 0.489 229 P HA -0.161 nan 4.420 nan 0.000 0.216 229 P C 1.344 178.605 177.300 -0.064 0.000 1.150 229 P CA 2.351 65.393 63.100 -0.097 0.000 0.843 229 P CB -0.080 31.523 31.700 -0.162 0.000 0.787 230 T N -5.235 109.281 114.554 -0.062 0.000 3.129 230 T HA 0.051 4.400 4.350 -0.002 0.000 0.251 230 T C 0.433 175.109 174.700 -0.041 0.000 1.117 230 T CA -0.098 61.979 62.100 -0.039 0.000 1.034 230 T CB -0.643 68.205 68.868 -0.032 0.000 0.968 230 T HN -0.048 nan 8.240 nan 0.000 0.526 231 D N 1.995 122.360 120.400 -0.058 0.000 2.345 231 D HA 0.149 4.788 4.640 -0.002 0.000 0.247 231 D C 1.041 177.310 176.300 -0.052 0.000 1.108 231 D CA -0.253 53.711 54.000 -0.060 0.000 0.894 231 D CB 1.389 42.138 40.800 -0.085 0.000 1.203 231 D HN 0.340 nan 8.370 nan 0.000 0.430 232 E N 0.944 121.118 120.200 -0.044 0.000 2.150 232 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 232 E C -0.078 176.495 176.600 -0.045 0.000 0.985 232 E CA 0.595 56.971 56.400 -0.040 0.000 0.814 232 E CB 0.423 30.100 29.700 -0.038 0.000 0.752 232 E HN 0.157 nan 8.360 nan 0.000 0.466 233 V N 3.209 123.090 119.914 -0.055 0.000 2.334 233 V HA 0.293 4.412 4.120 -0.002 0.000 0.267 233 V C -0.157 175.876 176.094 -0.102 0.000 1.040 233 V CA -0.120 62.144 62.300 -0.061 0.000 0.866 233 V CB 0.369 32.158 31.823 -0.057 0.000 1.019 233 V HN 0.247 nan 8.190 nan 0.000 0.468 234 R N 2.104 122.548 120.500 -0.094 0.000 2.733 234 R HA 0.541 4.880 4.340 -0.002 0.000 0.272 234 R C -1.062 175.199 176.300 -0.064 0.000 1.029 234 R CA -1.087 54.909 56.100 -0.174 0.000 0.888 234 R CB 1.305 31.515 30.300 -0.150 0.000 1.251 234 R HN 0.588 nan 8.270 nan 0.000 0.464 235 H N -0.135 118.904 119.070 -0.053 0.000 2.707 235 H HA 0.069 4.623 4.556 -0.003 0.000 0.359 235 H C 1.151 176.453 175.328 -0.044 0.000 1.113 235 H CA -0.521 55.502 56.048 -0.041 0.000 1.422 235 H CB 1.508 31.280 29.762 0.018 0.000 1.443 235 H HN 0.281 nan 8.280 nan 0.000 0.591 236 V N 2.718 122.640 119.914 0.013 0.000 2.380 236 V HA -0.249 3.870 4.120 -0.002 0.000 0.251 236 V C 2.281 178.436 176.094 0.103 0.000 1.063 236 V CA 2.387 64.683 62.300 -0.006 0.000 1.055 236 V CB -0.701 30.964 31.823 -0.265 0.000 0.657 236 V HN 1.079 nan 8.190 nan 0.000 0.455 237 G N -0.865 108.011 108.800 0.127 0.000 2.848 237 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.208 237 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.208 237 G C 0.158 175.138 174.900 0.134 0.000 1.152 237 G CA -0.109 45.093 45.100 0.169 0.000 0.789 237 G HN 0.451 nan 8.290 nan 0.000 0.531 238 D N 0.753 121.232 120.400 0.131 0.000 2.338 238 D HA 0.253 4.892 4.640 -0.002 0.000 0.255 238 D C 1.020 177.366 176.300 0.077 0.000 1.237 238 D CA 0.194 54.271 54.000 0.129 0.000 0.883 238 D CB 1.173 41.950 40.800 -0.040 0.000 1.087 238 D HN 0.144 nan 8.370 nan 0.000 0.485 239 M N 1.155 120.809 119.600 0.090 0.000 2.484 239 M HA 0.230 4.709 4.480 -0.002 0.000 0.307 239 M C 1.109 177.378 176.300 -0.051 0.000 1.149 239 M CA -0.351 54.927 55.300 -0.036 0.000 0.972 239 M CB 0.618 33.235 32.600 0.030 0.000 1.400 239 M HN 0.520 nan 8.290 nan 0.000 0.508 240 G N 1.985 110.804 108.800 0.031 0.000 2.528 240 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.262 240 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.262 240 G C -0.473 174.451 174.900 0.041 0.000 1.200 240 G CA -0.592 44.520 45.100 0.020 0.000 0.951 240 G HN 0.468 nan 8.290 nan 0.000 0.566 241 N N 0.251 118.954 118.700 0.004 0.000 2.417 241 N HA 0.565 5.304 4.740 -0.002 0.000 0.300 241 N C 0.234 175.702 175.510 -0.069 0.000 1.102 241 N CA 0.278 53.322 53.050 -0.009 0.000 0.886 241 N CB 1.945 40.434 38.487 0.004 0.000 1.203 241 N HN 1.183 nan 8.380 nan 0.000 0.496 242 V N -1.003 118.818 119.914 -0.155 0.000 2.532 242 V HA 0.517 4.636 4.120 -0.002 0.000 0.295 242 V C 0.242 176.288 176.094 -0.081 0.000 1.041 242 V CA -0.822 61.353 62.300 -0.207 0.000 0.926 242 V CB 1.321 32.784 31.823 -0.601 0.000 0.992 242 V HN 0.386 nan 8.190 nan 0.000 0.457 243 K N 2.699 123.098 120.400 -0.001 0.000 2.205 243 K HA 0.517 4.836 4.320 -0.002 0.000 0.279 243 K C 0.216 176.825 176.600 0.016 0.000 1.027 243 K CA -0.121 56.173 56.287 0.013 0.000 0.932 243 K CB 1.497 34.016 32.500 0.031 0.000 1.032 243 K HN 1.042 nan 8.250 nan 0.000 0.466 244 T N -0.919 113.638 114.554 0.005 0.000 2.888 244 T HA 0.260 4.609 4.350 -0.002 0.000 0.284 244 T C -0.149 174.556 174.700 0.008 0.000 1.017 244 T CA -1.085 61.019 62.100 0.006 0.000 1.022 244 T CB 1.385 70.252 68.868 -0.002 0.000 1.013 244 T HN 0.589 nan 8.240 nan 0.000 0.465 245 D N 0.711 121.115 120.400 0.007 0.000 2.511 245 D HA 0.127 4.766 4.640 -0.002 0.000 0.276 245 D C 1.377 177.678 176.300 0.003 0.000 1.220 245 D CA -0.707 53.295 54.000 0.004 0.000 1.077 245 D CB 0.394 41.195 40.800 0.002 0.000 1.126 245 D HN 0.645 nan 8.370 nan 0.000 0.583 246 E N -0.212 119.989 120.200 0.002 0.000 2.409 246 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 246 E C 0.257 176.858 176.600 0.001 0.000 1.024 246 E CA 0.861 57.262 56.400 0.002 0.000 0.861 246 E CB -0.812 28.889 29.700 0.001 0.000 0.788 246 E HN 0.584 nan 8.360 nan 0.000 0.521 247 N N 0.105 118.805 118.700 0.000 0.000 2.236 247 N HA 0.186 4.925 4.740 -0.002 0.000 0.196 247 N C 0.612 176.122 175.510 0.000 0.000 1.114 247 N CA 0.279 53.329 53.050 -0.000 0.000 0.859 247 N CB 0.945 39.431 38.487 -0.002 0.000 0.982 247 N HN 0.340 nan 8.380 nan 0.000 0.493 248 G N 0.452 109.253 108.800 0.001 0.000 2.143 248 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.249 248 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.249 248 G C -0.118 174.782 174.900 0.000 0.000 0.981 248 G CA -0.119 44.982 45.100 0.001 0.000 0.665 248 G HN 0.147 nan 8.290 nan 0.000 0.528 249 V N 0.713 120.628 119.914 0.001 0.000 2.439 249 V HA 0.761 4.880 4.120 -0.002 0.000 0.282 249 V C 0.660 176.762 176.094 0.014 0.000 1.039 249 V CA -0.081 62.221 62.300 0.003 0.000 0.913 249 V CB 1.608 33.429 31.823 -0.002 0.000 0.983 249 V HN 1.142 nan 8.190 nan 0.000 0.460 250 A N 5.247 128.085 122.820 0.031 0.000 2.287 250 A HA 0.797 5.116 4.320 -0.002 0.000 0.317 250 A C -0.348 177.314 177.584 0.130 0.000 1.220 250 A CA -0.622 51.473 52.037 0.096 0.000 0.835 250 A CB 0.774 19.809 19.000 0.058 0.000 1.180 250 A HN 0.806 nan 8.150 nan 0.000 0.500 251 K N 2.445 122.863 120.400 0.030 0.000 2.535 251 K HA 0.644 4.963 4.320 -0.002 0.000 0.250 251 K C -0.333 175.987 176.600 -0.466 0.000 0.948 251 K CA -0.004 56.134 56.287 -0.248 0.000 0.796 251 K CB 1.867 34.274 32.500 -0.155 0.000 1.216 251 K HN 1.297 nan 8.250 nan 0.000 0.432 252 G N 0.749 108.892 108.800 -1.095 0.000 2.430 252 G HA2 0.475 4.434 3.960 -0.002 0.000 0.300 252 G HA3 0.475 4.434 3.960 -0.002 0.000 0.300 252 G C -1.686 172.729 174.900 -0.808 0.000 1.330 252 G CA -0.370 44.282 45.100 -0.745 0.000 0.813 252 G HN 0.813 nan 8.290 nan 0.000 0.487 253 S N -1.398 114.148 115.700 -0.257 0.000 2.565 253 S HA 0.904 5.373 4.470 -0.002 0.000 0.269 253 S C -1.114 173.531 174.600 0.076 0.000 1.153 253 S CA -0.562 57.532 58.200 -0.175 0.000 0.835 253 S CB 1.832 64.911 63.200 -0.202 0.000 1.122 253 S HN 2.143 nan 8.310 nan 0.000 0.462 254 F N -1.462 118.540 119.950 0.086 0.000 2.713 254 F HA 0.773 5.299 4.527 -0.002 0.000 0.311 254 F C -1.279 174.570 175.800 0.082 0.000 1.141 254 F CA -1.169 56.886 58.000 0.091 0.000 0.939 254 F CB 1.034 40.111 39.000 0.128 0.000 1.325 254 F HN 0.641 nan 8.300 nan 0.000 0.453 255 K N 0.761 121.347 120.400 0.309 0.000 2.164 255 K HA 0.543 4.862 4.320 -0.002 0.000 0.258 255 K C -1.802 175.000 176.600 0.337 0.000 0.951 255 K CA -0.743 55.681 56.287 0.227 0.000 0.844 255 K CB 2.035 34.616 32.500 0.135 0.000 1.099 255 K HN 0.801 nan 8.250 nan 0.000 0.435 256 D N -0.320 120.247 120.400 0.279 0.000 2.934 256 D HA 0.186 4.825 4.640 -0.002 0.000 0.230 256 D C -0.330 176.075 176.300 0.176 0.000 1.204 256 D CA -0.318 53.837 54.000 0.258 0.000 0.873 256 D CB 1.854 42.870 40.800 0.359 0.000 1.645 256 D HN 0.257 nan 8.370 nan 0.000 0.502 257 S N 1.910 117.690 115.700 0.134 0.000 2.540 257 S HA 0.179 4.648 4.470 -0.002 0.000 0.218 257 S C 1.408 176.075 174.600 0.110 0.000 0.977 257 S CA -0.192 58.072 58.200 0.106 0.000 0.918 257 S CB 0.133 63.378 63.200 0.075 0.000 0.806 257 S HN 0.522 nan 8.310 nan 0.000 0.496 258 L N 0.550 121.850 121.223 0.128 0.000 2.354 258 L HA 0.339 4.678 4.340 -0.002 0.000 0.212 258 L C 0.192 177.161 176.870 0.165 0.000 1.091 258 L CA 0.504 55.431 54.840 0.146 0.000 0.828 258 L CB 0.032 42.175 42.059 0.140 0.000 0.973 258 L HN 0.216 nan 8.230 nan 0.000 0.461 259 I N 1.121 121.798 120.570 0.178 0.000 2.471 259 I HA 0.046 4.215 4.170 -0.002 0.000 0.286 259 I C -0.067 176.139 176.117 0.147 0.000 1.079 259 I CA 0.489 61.900 61.300 0.185 0.000 1.398 259 I CB 0.523 38.669 38.000 0.244 0.000 1.403 259 I HN 0.052 nan 8.210 nan 0.000 0.530 260 K N 6.289 126.752 120.400 0.106 0.000 2.477 260 K HA 0.503 4.822 4.320 -0.002 0.000 0.255 260 K C -0.172 176.430 176.600 0.003 0.000 0.952 260 K CA -0.785 55.544 56.287 0.071 0.000 0.826 260 K CB 2.521 35.072 32.500 0.085 0.000 1.331 260 K HN 0.486 nan 8.250 nan 0.000 0.437 261 L N 1.999 123.219 121.223 -0.004 0.000 2.728 261 L HA 0.379 4.718 4.340 -0.002 0.000 0.238 261 L C -0.166 176.689 176.870 -0.025 0.000 1.143 261 L CA 0.185 54.997 54.840 -0.047 0.000 0.937 261 L CB 0.057 42.099 42.059 -0.027 0.000 1.225 261 L HN 0.432 nan 8.230 nan 0.000 0.507 262 I N -0.463 120.108 120.570 0.002 0.000 2.607 262 I HA 0.660 4.829 4.170 -0.002 0.000 0.290 262 I C 0.337 176.471 176.117 0.027 0.000 1.129 262 I CA -0.648 60.659 61.300 0.013 0.000 1.042 262 I CB 1.991 40.004 38.000 0.022 0.000 1.242 262 I HN 0.069 nan 8.210 nan 0.000 0.421 263 G N 6.336 115.150 108.800 0.024 0.000 2.610 263 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.304 263 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.304 263 G C -2.428 172.497 174.900 0.042 0.000 1.309 263 G CA -0.364 44.759 45.100 0.038 0.000 0.906 263 G HN 0.480 nan 8.290 nan 0.000 0.521 264 P HA 0.022 nan 4.420 nan 0.000 0.229 264 P C 1.388 178.734 177.300 0.076 0.000 1.160 264 P CA 2.134 65.268 63.100 0.057 0.000 0.777 264 P CB -0.081 31.657 31.700 0.063 0.000 0.814 265 T N -4.158 110.458 114.554 0.102 0.000 3.186 265 T HA 0.157 4.506 4.350 -0.002 0.000 0.257 265 T C 0.721 175.522 174.700 0.169 0.000 1.029 265 T CA -0.397 61.810 62.100 0.180 0.000 0.916 265 T CB -0.773 68.165 68.868 0.116 0.000 1.041 265 T HN -0.035 nan 8.240 nan 0.000 0.562 266 S N 1.444 117.171 115.700 0.045 0.000 2.552 266 S HA 0.107 4.576 4.470 -0.002 0.000 0.289 266 S C 1.459 175.958 174.600 -0.168 0.000 1.304 266 S CA -0.133 58.044 58.200 -0.039 0.000 1.063 266 S CB 0.566 63.732 63.200 -0.056 0.000 0.848 266 S HN 0.640 nan 8.310 nan 0.000 0.499 267 V N 3.934 123.714 119.914 -0.225 0.000 3.623 267 V HA 0.306 4.425 4.120 -0.002 0.000 0.271 267 V C 0.563 176.439 176.094 -0.364 0.000 1.248 267 V CA -0.111 61.956 62.300 -0.390 0.000 1.156 267 V CB -0.544 31.052 31.823 -0.377 0.000 0.870 267 V HN 0.574 nan 8.190 nan 0.000 0.453 268 V N 2.803 122.554 119.914 -0.272 0.000 2.557 268 V HA 0.481 4.600 4.120 -0.002 0.000 0.301 268 V C 1.708 177.696 176.094 -0.178 0.000 1.026 268 V CA 1.453 63.628 62.300 -0.209 0.000 1.137 268 V CB -0.249 31.491 31.823 -0.137 0.000 0.917 268 V HN 0.944 nan 8.190 nan 0.000 0.484 269 G N 4.238 112.951 108.800 -0.145 0.000 2.176 269 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.253 269 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.253 269 G C 0.416 175.243 174.900 -0.120 0.000 0.979 269 G CA 0.379 45.416 45.100 -0.105 0.000 0.641 269 G HN 0.628 nan 8.290 nan 0.000 0.530 270 R N -0.235 120.149 120.500 -0.193 0.000 2.751 270 R HA 0.796 5.135 4.340 -0.002 0.000 0.217 270 R C -0.109 176.126 176.300 -0.110 0.000 1.436 270 R CA -0.149 55.831 56.100 -0.200 0.000 1.006 270 R CB 0.495 30.549 30.300 -0.410 0.000 2.065 270 R HN 0.172 nan 8.270 nan 0.000 0.525 271 S N -0.234 115.425 115.700 -0.068 0.000 2.570 271 S HA 0.432 4.901 4.470 -0.002 0.000 0.286 271 S C -0.945 173.666 174.600 0.019 0.000 1.099 271 S CA -0.789 57.404 58.200 -0.011 0.000 0.913 271 S CB 2.358 65.563 63.200 0.009 0.000 1.085 271 S HN 0.207 nan 8.310 nan 0.000 0.480 272 V N 2.348 122.282 119.914 0.033 0.000 2.472 272 V HA 0.605 4.724 4.120 -0.002 0.000 0.290 272 V C -0.538 175.542 176.094 -0.024 0.000 1.037 272 V CA -0.504 61.813 62.300 0.028 0.000 0.908 272 V CB 1.598 33.472 31.823 0.085 0.000 0.985 272 V HN 0.664 nan 8.190 nan 0.000 0.454 273 V N 5.433 125.311 119.914 -0.059 0.000 2.656 273 V HA 0.526 4.645 4.120 -0.002 0.000 0.307 273 V C -0.574 175.487 176.094 -0.055 0.000 1.051 273 V CA -0.628 61.566 62.300 -0.177 0.000 0.893 273 V CB 1.965 33.470 31.823 -0.530 0.000 0.999 273 V HN 0.723 nan 8.190 nan 0.000 0.426 274 I N 3.996 124.537 120.570 -0.048 0.000 2.377 274 I HA 0.502 4.671 4.170 -0.002 0.000 0.293 274 I C -0.008 176.034 176.117 -0.126 0.000 0.987 274 I CA 0.253 61.578 61.300 0.042 0.000 1.185 274 I CB 0.926 38.967 38.000 0.069 0.000 1.341 274 I HN 0.623 nan 8.210 nan 0.000 0.455 275 H N 5.461 124.566 119.070 0.058 0.000 2.508 275 H HA 0.479 5.034 4.556 -0.002 0.000 0.344 275 H C 0.326 175.680 175.328 0.044 0.000 1.192 275 H CA -0.094 55.995 56.048 0.069 0.000 1.290 275 H CB 1.818 31.651 29.762 0.119 0.000 1.571 275 H HN 0.719 nan 8.280 nan 0.000 0.555 276 A N 1.585 124.514 122.820 0.181 0.000 2.178 276 A HA 0.208 4.527 4.320 -0.002 0.000 0.211 276 A C 1.195 178.838 177.584 0.099 0.000 1.157 276 A CA 0.845 52.945 52.037 0.105 0.000 0.780 276 A CB 0.036 19.084 19.000 0.079 0.000 0.828 276 A HN 0.651 nan 8.150 nan 0.000 0.476 277 G N -1.549 107.330 108.800 0.132 0.000 2.816 277 G HA2 0.489 4.448 3.960 -0.002 0.000 0.288 277 G HA3 0.489 4.448 3.960 -0.002 0.000 0.288 277 G C -0.826 174.122 174.900 0.080 0.000 1.334 277 G CA -0.569 44.582 45.100 0.085 0.000 0.978 277 G HN 0.219 nan 8.290 nan 0.000 0.493 278 Q N 0.010 119.842 119.800 0.054 0.000 2.314 278 Q HA 0.173 4.512 4.340 -0.002 0.000 0.258 278 Q C -0.837 175.197 176.000 0.056 0.000 0.954 278 Q CA -0.444 55.389 55.803 0.050 0.000 0.890 278 Q CB 0.905 29.665 28.738 0.037 0.000 1.210 278 Q HN 0.451 nan 8.270 nan 0.000 0.410 279 D N 2.538 122.987 120.400 0.082 0.000 2.317 279 D HA -0.031 4.608 4.640 -0.002 0.000 0.252 279 D C -0.037 176.330 176.300 0.112 0.000 1.174 279 D CA -0.248 53.832 54.000 0.133 0.000 0.866 279 D CB 1.033 41.983 40.800 0.251 0.000 1.127 279 D HN 0.643 nan 8.370 nan 0.000 0.467 280 D N 3.868 124.324 120.400 0.094 0.000 2.340 280 D HA -0.054 4.585 4.640 -0.002 0.000 0.220 280 D C 1.226 177.578 176.300 0.087 0.000 1.039 280 D CA -0.107 53.934 54.000 0.069 0.000 0.866 280 D CB -0.500 40.324 40.800 0.039 0.000 0.913 280 D HN 0.562 nan 8.370 nan 0.000 0.523 281 L N -1.315 120.002 121.223 0.156 0.000 4.291 281 L HA -0.228 4.111 4.340 -0.002 0.000 0.413 281 L C 1.310 178.211 176.870 0.052 0.000 1.162 281 L CA 0.207 55.097 54.840 0.084 0.000 0.961 281 L CB -2.056 40.013 42.059 0.016 0.000 2.095 281 L HN 0.425 nan 8.230 nan 0.000 0.838 282 G N -1.209 107.695 108.800 0.172 0.000 2.143 282 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.249 282 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.249 282 G C 0.497 175.414 174.900 0.028 0.000 0.981 282 G CA 0.598 45.758 45.100 0.100 0.000 0.665 282 G HN 0.271 nan 8.290 nan 0.000 0.528 283 K N 0.671 121.086 120.400 0.026 0.000 2.397 283 K HA 0.406 4.725 4.320 -0.002 0.000 0.202 283 K C 1.543 178.147 176.600 0.008 0.000 1.022 283 K CA 0.397 56.689 56.287 0.008 0.000 1.141 283 K CB 0.254 32.756 32.500 0.004 0.000 0.857 283 K HN 0.535 nan 8.250 nan 0.000 0.514 284 G N 0.686 109.493 108.800 0.011 0.000 2.543 284 G HA2 0.085 4.044 3.960 -0.002 0.000 0.290 284 G HA3 0.085 4.044 3.960 -0.002 0.000 0.290 284 G C 0.013 174.913 174.900 0.000 0.000 1.310 284 G CA -0.527 44.577 45.100 0.006 0.000 1.025 284 G HN 0.217 nan 8.290 nan 0.000 0.502 285 D N -0.414 119.985 120.400 -0.001 0.000 2.323 285 D HA 0.035 4.674 4.640 -0.002 0.000 0.239 285 D C 0.306 176.603 176.300 -0.005 0.000 1.129 285 D CA 0.282 54.281 54.000 -0.003 0.000 0.865 285 D CB -0.297 40.501 40.800 -0.002 0.000 0.913 285 D HN 0.216 nan 8.370 nan 0.000 0.517 286 T N -1.056 113.493 114.554 -0.008 0.000 2.893 286 T HA 0.156 4.505 4.350 -0.002 0.000 0.291 286 T C 1.136 175.827 174.700 -0.015 0.000 1.028 286 T CA -0.925 61.167 62.100 -0.012 0.000 0.995 286 T CB 2.895 71.753 68.868 -0.017 0.000 1.051 286 T HN 0.009 nan 8.240 nan 0.000 0.470 287 E N 1.226 121.417 120.200 -0.016 0.000 2.085 287 E HA -0.302 4.047 4.350 -0.002 0.000 0.194 287 E C 1.513 178.095 176.600 -0.030 0.000 0.994 287 E CA 1.790 58.179 56.400 -0.018 0.000 0.801 287 E CB -0.077 29.614 29.700 -0.016 0.000 0.743 287 E HN 0.650 nan 8.360 nan 0.000 0.453 288 E N 0.993 121.171 120.200 -0.036 0.000 2.110 288 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 288 E C 2.066 178.618 176.600 -0.080 0.000 0.988 288 E CA 1.421 57.785 56.400 -0.059 0.000 0.804 288 E CB -0.497 29.174 29.700 -0.048 0.000 0.745 288 E HN 0.268 nan 8.360 nan 0.000 0.458 289 S N -0.665 115.004 115.700 -0.051 0.000 2.383 289 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 289 S C 1.730 176.314 174.600 -0.026 0.000 1.030 289 S CA 1.203 59.378 58.200 -0.041 0.000 1.002 289 S CB -0.268 62.929 63.200 -0.005 0.000 0.829 289 S HN 0.388 nan 8.310 nan 0.000 0.467 290 L N 0.069 121.282 121.223 -0.018 0.000 2.552 290 L HA 0.085 4.424 4.340 -0.002 0.000 0.227 290 L C 2.252 179.126 176.870 0.006 0.000 1.146 290 L CA 0.649 55.492 54.840 0.004 0.000 0.858 290 L CB -0.152 41.905 42.059 -0.004 0.000 0.969 290 L HN 0.266 nan 8.230 nan 0.000 0.451 291 K N -0.715 119.642 120.400 -0.072 0.000 2.240 291 K HA 0.064 4.383 4.320 -0.002 0.000 0.202 291 K C 1.731 178.094 176.600 -0.396 0.000 1.053 291 K CA 1.332 57.548 56.287 -0.118 0.000 0.973 291 K CB 0.271 32.693 32.500 -0.130 0.000 0.924 291 K HN 0.218 nan 8.250 nan 0.000 0.477 292 T N -3.468 110.778 114.554 -0.513 0.000 3.043 292 T HA 0.225 4.574 4.350 -0.002 0.000 0.272 292 T C 1.296 175.519 174.700 -0.794 0.000 0.990 292 T CA 0.332 61.989 62.100 -0.738 0.000 0.897 292 T CB 0.972 69.622 68.868 -0.363 0.000 1.111 292 T HN 0.297 nan 8.240 nan 0.000 0.529 293 G N 2.747 111.122 108.800 -0.708 0.000 2.180 293 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.263 293 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.263 293 G C 0.459 175.282 174.900 -0.128 0.000 0.989 293 G CA 0.268 45.191 45.100 -0.295 0.000 0.692 293 G HN 0.665 nan 8.290 nan 0.000 0.526 294 N N -2.312 116.300 118.700 -0.146 0.000 2.725 294 N HA -0.261 4.478 4.740 -0.002 0.000 0.249 294 N C 1.372 176.855 175.510 -0.045 0.000 1.103 294 N CA 1.510 54.518 53.050 -0.069 0.000 0.707 294 N CB -1.364 37.103 38.487 -0.032 0.000 1.043 294 N HN 1.531 nan 8.380 nan 0.000 0.553 295 A N -0.156 122.609 122.820 -0.092 0.000 2.235 295 A HA 0.441 4.760 4.320 -0.002 0.000 0.208 295 A C 1.559 179.151 177.584 0.014 0.000 1.172 295 A CA 1.626 53.617 52.037 -0.078 0.000 0.786 295 A CB -0.180 18.670 19.000 -0.249 0.000 0.804 295 A HN 1.201 nan 8.150 nan 0.000 0.479 296 G N -0.811 108.018 108.800 0.050 0.000 2.593 296 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.237 296 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.237 296 G C -2.628 172.433 174.900 0.268 0.000 1.312 296 G CA -0.374 44.804 45.100 0.131 0.000 0.896 296 G HN 0.359 nan 8.290 nan 0.000 0.574 297 P HA 0.327 nan 4.420 nan 0.000 0.270 297 P C -0.054 177.337 177.300 0.152 0.000 1.227 297 P CA 0.146 63.341 63.100 0.158 0.000 0.788 297 P CB 0.207 31.960 31.700 0.087 0.000 0.926 298 R N 2.072 122.585 120.500 0.021 0.000 2.790 298 R HA 0.205 4.544 4.340 -0.002 0.000 0.274 298 R C -1.583 174.663 176.300 -0.090 0.000 1.334 298 R CA -1.210 54.802 56.100 -0.147 0.000 1.543 298 R CB 0.457 30.654 30.300 -0.172 0.000 1.154 298 R HN 0.458 nan 8.270 nan 0.000 0.601 299 P HA -0.067 nan 4.420 nan 0.000 0.223 299 P C -0.085 177.191 177.300 -0.039 0.000 1.151 299 P CA 0.918 63.999 63.100 -0.030 0.000 0.787 299 P CB 0.525 32.219 31.700 -0.010 0.000 0.788 300 A N -0.998 121.786 122.820 -0.061 0.000 2.606 300 A HA 0.665 4.984 4.320 -0.002 0.000 0.293 300 A C -0.858 176.687 177.584 -0.065 0.000 1.082 300 A CA -0.249 51.762 52.037 -0.043 0.000 0.685 300 A CB 1.123 20.114 19.000 -0.015 0.000 1.284 300 A HN 0.325 nan 8.150 nan 0.000 0.408 301 c N -1.139 117.436 118.600 -0.041 0.000 3.306 301 c HA 1.030 5.599 4.570 -0.002 0.000 0.335 301 c C 0.009 174.096 174.090 -0.005 0.000 1.382 301 c CA -0.117 56.187 56.329 -0.043 0.000 1.254 301 c CB 1.209 43.663 42.510 -0.093 0.000 1.555 301 c HN 2.343 nan 8.230 nan 0.000 0.463 302 G N 0.082 108.888 108.800 0.011 0.000 2.742 302 G HA2 0.625 4.584 3.960 -0.002 0.000 0.296 302 G HA3 0.625 4.584 3.960 -0.002 0.000 0.296 302 G C -1.416 173.500 174.900 0.026 0.000 1.436 302 G CA -0.520 44.596 45.100 0.026 0.000 0.928 302 G HN 1.224 nan 8.290 nan 0.000 0.520 303 V N 1.670 121.595 119.914 0.018 0.000 2.686 303 V HA 0.232 4.351 4.120 -0.002 0.000 0.295 303 V C 0.577 176.676 176.094 0.009 0.000 1.055 303 V CA -0.131 62.172 62.300 0.005 0.000 1.050 303 V CB 1.183 33.006 31.823 -0.000 0.000 0.984 303 V HN 0.530 nan 8.190 nan 0.000 0.482 304 I N 4.157 124.710 120.570 -0.028 0.000 2.337 304 I HA 0.478 4.647 4.170 -0.002 0.000 0.291 304 I C 0.885 176.967 176.117 -0.059 0.000 1.046 304 I CA 0.467 61.738 61.300 -0.049 0.000 1.324 304 I CB 0.789 38.667 38.000 -0.203 0.000 1.409 304 I HN 0.738 nan 8.210 nan 0.000 0.494 305 G N 6.454 115.246 108.800 -0.013 0.000 2.473 305 G HA2 0.553 4.512 3.960 -0.002 0.000 0.321 305 G HA3 0.553 4.512 3.960 -0.002 0.000 0.321 305 G C -0.824 174.072 174.900 -0.006 0.000 1.200 305 G CA -0.745 44.346 45.100 -0.014 0.000 0.963 305 G HN 0.418 nan 8.290 nan 0.000 0.483 306 L N 0.823 122.038 121.223 -0.013 0.000 2.416 306 L HA 0.434 4.773 4.340 -0.002 0.000 0.272 306 L C 0.815 177.692 176.870 0.012 0.000 1.161 306 L CA 0.227 55.065 54.840 -0.004 0.000 0.845 306 L CB 1.518 43.571 42.059 -0.011 0.000 1.119 306 L HN 0.664 nan 8.230 nan 0.000 0.464 307 T N 3.419 117.986 114.554 0.022 0.000 2.591 307 T HA 0.496 4.845 4.350 -0.002 0.000 0.274 307 T C -1.092 173.620 174.700 0.020 0.000 0.945 307 T CA -0.447 61.666 62.100 0.023 0.000 1.087 307 T CB 1.624 70.511 68.868 0.032 0.000 1.416 307 T HN 0.941 nan 8.240 nan 0.000 0.514 308 N N 0.000 118.711 118.700 0.019 0.000 1.763 308 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 308 N CA 0.000 53.060 53.050 0.017 0.000 0.885 308 N CB 0.000 38.494 38.487 0.012 0.000 1.341 308 N HN 0.000 nan 8.380 nan 0.000 0.667