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 1apz_1_B DATA FIRST_RESID 183 DATA SEQUENCE TIGMVVIHKT GHIAAGTSTN GIKFKIHGRV GDSPIPGAGA YADDTAGAAA DATA SEQUENCE ATGNGDILMR FLPSYQAVEY MRRGEDPTIA cQKVISRIQK HFPEFFGAVI DATA SEQUENCE cANVTGSYGA AcNKLSTFTQ FSFMVYNSEK NQPTEEKVDc I 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.740 174.700 0.067 0.000 1.109 183 T CA 0.000 62.129 62.100 0.048 0.000 1.349 183 T CB 0.000 68.889 68.868 0.036 0.000 0.612 184 I N 2.062 122.667 120.570 0.058 0.000 2.390 184 I HA 0.664 4.834 4.170 0.001 0.000 0.283 184 I C 0.310 176.466 176.117 0.065 0.000 1.016 184 I CA -0.329 61.011 61.300 0.067 0.000 1.151 184 I CB 0.359 38.390 38.000 0.053 0.000 1.293 184 I HN 0.796 nan 8.210 nan 0.000 0.458 185 G N 7.615 116.465 108.800 0.083 0.000 2.338 185 G HA2 0.541 4.502 3.960 0.001 0.000 0.298 185 G HA3 0.541 4.502 3.960 0.001 0.000 0.298 185 G C -0.972 173.972 174.900 0.073 0.000 1.140 185 G CA -0.601 44.544 45.100 0.075 0.000 0.860 185 G HN 0.652 nan 8.290 nan 0.000 0.470 186 M N 3.309 122.944 119.600 0.060 0.000 2.326 186 M HA 0.590 5.070 4.480 0.001 0.000 0.292 186 M C -1.672 174.659 176.300 0.052 0.000 1.081 186 M CA -0.647 54.687 55.300 0.057 0.000 0.919 186 M CB 2.397 35.026 32.600 0.049 0.000 1.634 186 M HN 0.267 nan 8.290 nan 0.000 0.451 187 V N 4.979 124.926 119.914 0.056 0.000 2.540 187 V HA 0.724 4.845 4.120 0.001 0.000 0.302 187 V C -1.072 175.056 176.094 0.057 0.000 1.035 187 V CA -0.582 61.752 62.300 0.056 0.000 0.873 187 V CB 2.189 34.050 31.823 0.064 0.000 0.992 187 V HN 0.705 nan 8.190 nan 0.000 0.428 188 V N 6.336 126.284 119.914 0.056 0.000 2.638 188 V HA 0.561 4.682 4.120 0.001 0.000 0.306 188 V C -0.684 175.455 176.094 0.075 0.000 1.052 188 V CA -0.414 61.921 62.300 0.059 0.000 0.885 188 V CB 2.112 33.965 31.823 0.050 0.000 0.999 188 V HN 0.709 nan 8.190 nan 0.000 0.424 189 I N 4.356 124.976 120.570 0.083 0.000 2.411 189 I HA 0.415 4.586 4.170 0.001 0.000 0.284 189 I C 0.299 176.480 176.117 0.107 0.000 1.012 189 I CA -0.513 60.848 61.300 0.101 0.000 1.119 189 I CB 1.164 39.220 38.000 0.092 0.000 1.261 189 I HN 0.678 nan 8.210 nan 0.000 0.448 190 H N 5.912 124.989 119.070 0.012 0.000 2.703 190 H HA 0.092 4.649 4.556 0.001 0.000 0.377 190 H C 0.803 176.107 175.328 -0.039 0.000 1.392 190 H CA 0.328 56.361 56.048 -0.025 0.000 1.458 190 H CB 1.251 30.988 29.762 -0.042 0.000 1.529 190 H HN 0.560 nan 8.280 nan 0.000 0.619 191 K N 0.660 120.812 120.400 -0.414 0.000 2.103 191 K HA -0.101 4.220 4.320 0.001 0.000 0.204 191 K C 1.962 178.515 176.600 -0.078 0.000 1.052 191 K CA 1.621 57.776 56.287 -0.220 0.000 0.945 191 K CB -0.585 31.749 32.500 -0.276 0.000 0.722 191 K HN 0.796 nan 8.250 nan 0.000 0.443 192 T N -2.258 112.318 114.554 0.037 0.000 2.822 192 T HA -0.098 4.252 4.350 0.001 0.000 0.270 192 T C 1.473 176.113 174.700 -0.100 0.000 1.064 192 T CA 1.663 63.709 62.100 -0.090 0.000 1.131 192 T CB -0.449 68.179 68.868 -0.401 0.000 0.858 192 T HN 0.405 nan 8.240 nan 0.000 0.483 193 G N 0.461 109.267 108.800 0.010 0.000 2.168 193 G HA2 -0.162 3.799 3.960 0.001 0.000 0.197 193 G HA3 -0.162 3.799 3.960 0.001 0.000 0.197 193 G C -0.248 174.795 174.900 0.239 0.000 0.997 193 G CA -0.151 45.013 45.100 0.107 0.000 0.658 193 G HN 0.727 nan 8.290 nan 0.000 0.513 194 H N 0.340 119.456 119.070 0.077 0.000 2.610 194 H HA 0.641 5.198 4.556 0.002 0.000 0.336 194 H C 0.975 176.323 175.328 0.033 0.000 1.087 194 H CA -0.390 55.672 56.048 0.023 0.000 1.405 194 H CB 0.665 30.403 29.762 -0.040 0.000 1.460 194 H HN 0.364 nan 8.280 nan 0.000 0.538 195 I N 1.383 122.027 120.570 0.123 0.000 2.607 195 I HA 0.639 4.810 4.170 0.001 0.000 0.305 195 I C 0.235 176.369 176.117 0.030 0.000 0.995 195 I CA -0.897 60.445 61.300 0.070 0.000 1.148 195 I CB 1.766 39.792 38.000 0.044 0.000 1.323 195 I HN 0.581 nan 8.210 nan 0.000 0.461 196 A N 3.392 126.230 122.820 0.030 0.000 2.587 196 A HA 0.993 5.314 4.320 0.001 0.000 0.293 196 A C -1.368 176.227 177.584 0.018 0.000 1.087 196 A CA -0.500 51.543 52.037 0.010 0.000 0.692 196 A CB 1.888 20.897 19.000 0.015 0.000 1.291 196 A HN 0.936 nan 8.150 nan 0.000 0.407 197 A N -0.551 122.275 122.820 0.010 0.000 2.609 197 A HA 1.002 5.322 4.320 0.001 0.000 0.291 197 A C -0.246 177.352 177.584 0.023 0.000 1.096 197 A CA -0.094 51.959 52.037 0.025 0.000 0.684 197 A CB 1.438 20.458 19.000 0.033 0.000 1.282 197 A HN 2.650 nan 8.150 nan 0.000 0.412 198 G N -0.811 108.008 108.800 0.033 0.000 2.489 198 G HA2 0.771 4.732 3.960 0.001 0.000 0.291 198 G HA3 0.771 4.732 3.960 0.001 0.000 0.291 198 G C -0.792 174.129 174.900 0.034 0.000 1.487 198 G CA 0.507 45.625 45.100 0.029 0.000 0.795 198 G HN 2.051 nan 8.290 nan 0.000 0.513 199 T N -2.527 112.045 114.554 0.029 0.000 2.816 199 T HA 0.853 5.204 4.350 0.001 0.000 0.299 199 T C -0.834 173.879 174.700 0.022 0.000 1.230 199 T CA -0.512 61.606 62.100 0.030 0.000 1.007 199 T CB 1.952 70.838 68.868 0.030 0.000 1.289 199 T HN 1.672 nan 8.240 nan 0.000 0.508 200 S N -0.073 115.640 115.700 0.022 0.000 2.562 200 S HA 0.719 5.189 4.470 0.001 0.000 0.274 200 S C -1.110 173.498 174.600 0.014 0.000 1.160 200 S CA -0.285 57.923 58.200 0.015 0.000 0.933 200 S CB 1.663 64.871 63.200 0.014 0.000 1.100 200 S HN 1.228 nan 8.310 nan 0.000 0.468 201 T N 1.822 116.380 114.554 0.007 0.000 2.731 201 T HA 0.514 4.865 4.350 0.001 0.000 0.300 201 T C -0.964 173.732 174.700 -0.007 0.000 1.283 201 T CA -0.455 61.647 62.100 0.004 0.000 1.005 201 T CB 1.008 69.879 68.868 0.005 0.000 1.420 201 T HN 0.690 nan 8.240 nan 0.000 0.503 202 N N 0.267 118.959 118.700 -0.013 0.000 2.197 202 N HA 0.472 5.213 4.740 0.001 0.000 0.228 202 N C 0.837 176.325 175.510 -0.036 0.000 1.212 202 N CA 0.499 53.534 53.050 -0.025 0.000 0.883 202 N CB 0.617 39.087 38.487 -0.029 0.000 1.107 202 N HN 1.185 nan 8.380 nan 0.000 0.519 203 G N 0.989 109.773 108.800 -0.027 0.000 2.568 203 G HA2 -0.162 3.799 3.960 0.001 0.000 0.222 203 G HA3 -0.162 3.799 3.960 0.001 0.000 0.222 203 G C -0.624 174.255 174.900 -0.035 0.000 1.321 203 G CA -0.258 44.824 45.100 -0.029 0.000 0.893 203 G HN 0.652 nan 8.290 nan 0.000 0.569 204 I N -2.064 118.483 120.570 -0.038 0.000 2.493 204 I HA 0.674 4.844 4.170 0.001 0.000 0.298 204 I C 0.436 176.489 176.117 -0.108 0.000 0.998 204 I CA -1.255 60.018 61.300 -0.045 0.000 1.137 204 I CB 1.681 39.679 38.000 -0.003 0.000 1.310 204 I HN 0.541 nan 8.210 nan 0.000 0.445 205 K N 4.637 124.921 120.400 -0.193 0.000 2.524 205 K HA 0.074 4.395 4.320 0.001 0.000 0.279 205 K C -0.746 175.650 176.600 -0.340 0.000 0.993 205 K CA 0.302 56.298 56.287 -0.485 0.000 1.030 205 K CB -0.086 32.026 32.500 -0.648 0.000 0.891 205 K HN 0.648 nan 8.250 nan 0.000 0.488 206 F N -0.753 119.207 119.950 0.017 0.000 3.074 206 F HA -0.305 4.223 4.527 0.002 0.000 0.289 206 F C 0.638 176.453 175.800 0.024 0.000 0.863 206 F CA 0.772 58.785 58.000 0.021 0.000 1.121 206 F CB -2.095 36.913 39.000 0.015 0.000 1.169 206 F HN 0.549 nan 8.300 nan 0.000 0.570 207 K N 0.572 121.021 120.400 0.083 0.000 2.319 207 K HA 0.510 4.831 4.320 0.001 0.000 0.265 207 K C 0.446 177.101 176.600 0.090 0.000 1.000 207 K CA -0.623 55.704 56.287 0.068 0.000 0.943 207 K CB 1.227 33.739 32.500 0.019 0.000 0.950 207 K HN 0.316 nan 8.250 nan 0.000 0.485 208 I N 2.304 122.922 120.570 0.079 0.000 2.648 208 I HA -0.085 4.086 4.170 0.001 0.000 0.284 208 I C 0.685 176.864 176.117 0.103 0.000 1.153 208 I CA -0.232 61.124 61.300 0.093 0.000 1.426 208 I CB -0.004 38.038 38.000 0.070 0.000 1.381 208 I HN 0.678 nan 8.210 nan 0.000 0.571 209 H N 5.425 124.512 119.070 0.028 0.000 3.257 209 H HA 0.093 4.649 4.556 0.001 0.000 0.256 209 H C 0.952 176.288 175.328 0.013 0.000 0.885 209 H CA 1.196 57.256 56.048 0.021 0.000 1.406 209 H CB -0.188 29.586 29.762 0.020 0.000 1.506 209 H HN 0.791 nan 8.280 nan 0.000 0.527 210 G N 3.949 112.598 108.800 -0.251 0.000 2.184 210 G HA2 -0.243 3.718 3.960 0.001 0.000 0.206 210 G HA3 -0.243 3.718 3.960 0.001 0.000 0.206 210 G C 0.527 175.375 174.900 -0.087 0.000 0.995 210 G CA -0.122 44.865 45.100 -0.188 0.000 0.651 210 G HN 0.764 nan 8.290 nan 0.000 0.511 211 R N 0.711 121.179 120.500 -0.054 0.000 2.537 211 R HA 0.468 4.809 4.340 0.001 0.000 0.280 211 R C -0.721 175.557 176.300 -0.037 0.000 1.058 211 R CA 0.388 56.470 56.100 -0.029 0.000 1.057 211 R CB 0.789 31.084 30.300 -0.008 0.000 0.973 211 R HN 0.310 nan 8.270 nan 0.000 0.438 212 V N 4.058 123.954 119.914 -0.030 0.000 2.577 212 V HA 0.453 4.574 4.120 0.001 0.000 0.303 212 V C 0.768 176.848 176.094 -0.023 0.000 1.042 212 V CA -0.575 61.708 62.300 -0.028 0.000 0.872 212 V CB 1.748 33.553 31.823 -0.030 0.000 0.998 212 V HN 0.984 nan 8.190 nan 0.000 0.423 213 G N 2.164 110.953 108.800 -0.019 0.000 2.782 213 G HA2 0.314 4.275 3.960 0.001 0.000 0.201 213 G HA3 0.314 4.275 3.960 0.001 0.000 0.201 213 G C 0.688 175.578 174.900 -0.017 0.000 1.374 213 G CA 0.489 45.579 45.100 -0.017 0.000 1.039 213 G HN 0.683 nan 8.290 nan 0.000 0.576 214 D N -0.358 120.033 120.400 -0.015 0.000 2.178 214 D HA -0.095 4.546 4.640 0.001 0.000 0.202 214 D C 2.234 178.533 176.300 -0.002 0.000 0.974 214 D CA 1.361 55.355 54.000 -0.011 0.000 0.841 214 D CB -0.676 40.118 40.800 -0.011 0.000 0.953 214 D HN 0.192 nan 8.370 nan 0.000 0.478 215 S N 1.581 117.280 115.700 -0.001 0.000 2.380 215 S HA -0.137 4.334 4.470 0.001 0.000 0.229 215 S C -0.619 173.987 174.600 0.011 0.000 1.050 215 S CA 2.187 60.391 58.200 0.006 0.000 1.100 215 S CB -1.108 62.095 63.200 0.004 0.000 0.984 215 S HN 0.457 nan 8.310 nan 0.000 0.434 216 P HA 0.158 nan 4.420 nan 0.000 0.245 216 P C -0.088 177.216 177.300 0.008 0.000 1.206 216 P CA 0.459 63.562 63.100 0.005 0.000 0.781 216 P CB -0.081 31.616 31.700 -0.004 0.000 0.994 217 I N 4.285 124.859 120.570 0.007 0.000 2.363 217 I HA 0.185 4.355 4.170 0.001 0.000 0.292 217 I C -1.945 174.191 176.117 0.032 0.000 1.075 217 I CA -3.280 58.024 61.300 0.006 0.000 1.333 217 I CB 0.042 38.036 38.000 -0.011 0.000 1.415 217 I HN -0.086 nan 8.210 nan 0.000 0.502 218 P HA 0.061 nan 4.420 nan 0.000 0.266 218 P C 0.876 178.258 177.300 0.138 0.000 1.195 218 P CA 0.695 63.867 63.100 0.120 0.000 0.768 218 P CB 0.944 32.711 31.700 0.112 0.000 0.838 219 G N 2.053 111.007 108.800 0.256 0.000 2.320 219 G HA2 -0.336 3.625 3.960 0.001 0.000 0.242 219 G HA3 -0.336 3.625 3.960 0.001 0.000 0.242 219 G C 0.872 175.790 174.900 0.029 0.000 1.033 219 G CA 0.682 45.819 45.100 0.061 0.000 0.620 219 G HN 0.778 nan 8.290 nan 0.000 0.517 220 A N -0.103 122.738 122.820 0.035 0.000 1.997 220 A HA 0.642 4.963 4.320 0.001 0.000 0.214 220 A C 2.607 180.212 177.584 0.035 0.000 1.458 220 A CA 1.574 53.623 52.037 0.020 0.000 0.692 220 A CB -0.912 18.085 19.000 -0.005 0.000 1.145 220 A HN 1.489 nan 8.150 nan 0.000 0.515 221 G N -0.719 108.103 108.800 0.036 0.000 2.422 221 G HA2 0.382 4.342 3.960 0.001 0.000 0.218 221 G HA3 0.382 4.342 3.960 0.001 0.000 0.218 221 G C 0.458 175.392 174.900 0.057 0.000 1.140 221 G CA 1.461 46.581 45.100 0.034 0.000 0.775 221 G HN 1.465 nan 8.290 nan 0.000 0.545 222 A N -2.076 120.798 122.820 0.089 0.000 2.599 222 A HA 0.639 4.959 4.320 0.001 0.000 0.294 222 A C -2.093 175.617 177.584 0.211 0.000 1.055 222 A CA -0.560 51.548 52.037 0.118 0.000 0.683 222 A CB 1.071 20.119 19.000 0.080 0.000 1.278 222 A HN 0.557 nan 8.150 nan 0.000 0.412 223 Y N -0.013 120.313 120.300 0.043 0.000 2.521 223 Y HA 0.645 5.196 4.550 0.001 0.000 0.332 223 Y C -0.676 175.249 175.900 0.042 0.000 1.121 223 Y CA 0.252 58.386 58.100 0.056 0.000 1.037 223 Y CB 1.893 40.412 38.460 0.098 0.000 1.330 223 Y HN 1.691 nan 8.280 nan 0.000 0.452 224 A N 4.188 126.825 122.820 -0.303 0.000 2.455 224 A HA 0.623 4.943 4.320 0.001 0.000 0.300 224 A C -2.173 175.226 177.584 -0.308 0.000 1.040 224 A CA -0.507 51.422 52.037 -0.181 0.000 0.697 224 A CB 1.596 20.541 19.000 -0.091 0.000 1.265 224 A HN 0.588 nan 8.150 nan 0.000 0.407 225 D N 1.280 121.598 120.400 -0.137 0.000 2.936 225 D HA 0.312 4.952 4.640 0.001 0.000 0.238 225 D C -0.349 175.931 176.300 -0.033 0.000 1.248 225 D CA -0.251 53.687 54.000 -0.104 0.000 0.903 225 D CB 1.908 42.688 40.800 -0.033 0.000 1.544 225 D HN 0.353 nan 8.370 nan 0.000 0.543 226 D N 1.161 121.536 120.400 -0.041 0.000 2.309 226 D HA -0.094 4.547 4.640 0.001 0.000 0.212 226 D C 1.583 177.890 176.300 0.012 0.000 0.968 226 D CA 1.240 55.233 54.000 -0.010 0.000 0.882 226 D CB 0.216 40.989 40.800 -0.045 0.000 0.918 226 D HN 0.528 nan 8.370 nan 0.000 0.503 227 T N -3.360 111.199 114.554 0.008 0.000 3.107 227 T HA 0.562 4.913 4.350 0.001 0.000 0.249 227 T C 1.156 175.873 174.700 0.028 0.000 1.096 227 T CA 0.423 62.534 62.100 0.019 0.000 1.012 227 T CB 0.803 69.681 68.868 0.017 0.000 0.977 227 T HN 0.077 nan 8.240 nan 0.000 0.527 228 A N 0.037 122.876 122.820 0.032 0.000 1.535 228 A HA 0.799 5.120 4.320 0.001 0.000 0.215 228 A C 1.020 178.631 177.584 0.045 0.000 1.813 228 A CA 0.413 52.472 52.037 0.037 0.000 1.373 228 A CB 0.397 19.419 19.000 0.036 0.000 1.304 228 A HN 1.122 nan 8.150 nan 0.000 0.391 229 G N -1.584 107.246 108.800 0.049 0.000 2.350 229 G HA2 0.604 4.565 3.960 0.001 0.000 0.276 229 G HA3 0.604 4.565 3.960 0.001 0.000 0.276 229 G C -0.758 174.181 174.900 0.066 0.000 1.313 229 G CA 0.257 45.392 45.100 0.059 0.000 0.903 229 G HN 1.825 nan 8.290 nan 0.000 0.490 230 A N -1.471 121.394 122.820 0.076 0.000 2.564 230 A HA 1.204 5.524 4.320 0.001 0.000 0.288 230 A C -0.294 177.345 177.584 0.092 0.000 1.164 230 A CA 0.182 52.271 52.037 0.087 0.000 0.712 230 A CB 1.334 20.373 19.000 0.064 0.000 1.303 230 A HN 2.700 nan 8.150 nan 0.000 0.418 231 A N -1.033 121.848 122.820 0.102 0.000 2.583 231 A HA 0.841 5.162 4.320 0.001 0.000 0.298 231 A C -0.639 176.996 177.584 0.085 0.000 1.055 231 A CA 0.257 52.343 52.037 0.082 0.000 0.714 231 A CB 0.475 19.518 19.000 0.072 0.000 1.277 231 A HN 2.582 nan 8.150 nan 0.000 0.406 232 A N 0.393 123.251 122.820 0.063 0.000 2.423 232 A HA 1.063 5.383 4.320 0.001 0.000 0.304 232 A C -0.137 177.472 177.584 0.041 0.000 1.104 232 A CA -0.103 51.970 52.037 0.060 0.000 0.757 232 A CB 1.546 20.584 19.000 0.063 0.000 1.313 232 A HN 2.640 nan 8.150 nan 0.000 0.423 233 A N -0.127 122.709 122.820 0.027 0.000 2.454 233 A HA 0.905 5.226 4.320 0.001 0.000 0.302 233 A C -0.436 177.127 177.584 -0.035 0.000 1.079 233 A CA -0.199 51.829 52.037 -0.015 0.000 0.731 233 A CB 1.746 20.735 19.000 -0.017 0.000 1.299 233 A HN 1.569 nan 8.150 nan 0.000 0.413 234 T N -0.440 114.044 114.554 -0.116 0.000 2.916 234 T HA 0.770 5.121 4.350 0.001 0.000 0.305 234 T C -0.045 174.425 174.700 -0.384 0.000 1.119 234 T CA 0.868 62.878 62.100 -0.151 0.000 1.008 234 T CB 1.290 70.133 68.868 -0.041 0.000 1.129 234 T HN 2.661 nan 8.240 nan 0.000 0.480 235 G N 3.235 111.794 108.800 -0.402 0.000 2.278 235 G HA2 0.075 4.036 3.960 0.001 0.000 0.265 235 G HA3 0.075 4.036 3.960 0.001 0.000 0.265 235 G C -1.116 173.676 174.900 -0.180 0.000 1.329 235 G CA -0.611 44.043 45.100 -0.742 0.000 1.017 235 G HN 0.901 nan 8.290 nan 0.000 0.472 236 N N 1.358 120.032 118.700 -0.043 0.000 2.400 236 N HA 0.400 5.141 4.740 0.001 0.000 0.267 236 N C 1.613 177.125 175.510 0.004 0.000 1.208 236 N CA 1.188 54.278 53.050 0.066 0.000 0.951 236 N CB 0.691 39.251 38.487 0.123 0.000 1.227 236 N HN 1.092 nan 8.380 nan 0.000 0.488 237 G N 2.626 111.424 108.800 -0.004 0.000 2.479 237 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 237 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 237 G C 0.976 175.862 174.900 -0.024 0.000 1.115 237 G CA 0.453 45.544 45.100 -0.016 0.000 0.757 237 G HN 0.560 nan 8.290 nan 0.000 0.560 238 D N 0.431 120.816 120.400 -0.025 0.000 2.144 238 D HA -0.030 4.611 4.640 0.001 0.000 0.200 238 D C 2.487 178.737 176.300 -0.084 0.000 0.978 238 D CA 0.473 54.448 54.000 -0.042 0.000 0.833 238 D CB 0.006 40.789 40.800 -0.029 0.000 0.961 238 D HN 0.400 nan 8.370 nan 0.000 0.470 239 I N 0.200 120.696 120.570 -0.123 0.000 2.429 239 I HA -0.105 4.065 4.170 0.001 0.000 0.247 239 I C 2.308 178.386 176.117 -0.064 0.000 1.099 239 I CA 0.320 61.475 61.300 -0.243 0.000 1.422 239 I CB -0.040 37.701 38.000 -0.432 0.000 1.112 239 I HN -0.071 nan 8.210 nan 0.000 0.430 240 L N 0.229 121.425 121.223 -0.045 0.000 2.012 240 L HA -0.267 4.074 4.340 0.001 0.000 0.210 240 L C 2.708 179.611 176.870 0.055 0.000 1.073 240 L CA 1.537 56.382 54.840 0.009 0.000 0.748 240 L CB -0.585 41.469 42.059 -0.009 0.000 0.891 240 L HN 0.332 nan 8.230 nan 0.000 0.431 241 M N 0.002 119.604 119.600 0.004 0.000 2.260 241 M HA -0.229 4.252 4.480 0.001 0.000 0.261 241 M C 2.138 178.405 176.300 -0.055 0.000 1.066 241 M CA 1.726 57.013 55.300 -0.022 0.000 1.082 241 M CB -0.091 32.486 32.600 -0.037 0.000 1.388 241 M HN 0.176 nan 8.290 nan 0.000 0.419 242 R N -1.298 119.162 120.500 -0.067 0.000 2.276 242 R HA 0.025 4.366 4.340 0.001 0.000 0.196 242 R C 0.647 176.665 176.300 -0.469 0.000 0.961 242 R CA 0.535 56.478 56.100 -0.262 0.000 1.024 242 R CB 0.072 30.167 30.300 -0.343 0.000 0.940 242 R HN 0.378 nan 8.270 nan 0.000 0.480 243 F N 0.197 120.074 119.950 -0.122 0.000 2.682 243 F HA 0.240 4.768 4.527 0.001 0.000 0.308 243 F C 0.212 175.962 175.800 -0.082 0.000 1.093 243 F CA -0.556 57.381 58.000 -0.105 0.000 1.244 243 F CB 0.448 39.373 39.000 -0.126 0.000 1.052 243 F HN -0.247 nan 8.300 nan 0.000 0.573 244 L N 1.981 123.226 121.223 0.036 0.000 3.965 244 L HA -0.229 4.112 4.340 0.001 0.000 0.476 244 L C -1.204 175.693 176.870 0.045 0.000 1.201 244 L CA 0.226 55.072 54.840 0.008 0.000 0.710 244 L CB -1.882 40.143 42.059 -0.057 0.000 1.509 244 L HN 0.121 nan 8.230 nan 0.000 0.815 245 P HA -0.181 nan 4.420 nan 0.000 0.215 245 P C 1.632 178.940 177.300 0.013 0.000 1.157 245 P CA 1.700 64.820 63.100 0.034 0.000 0.874 245 P CB 0.324 32.043 31.700 0.033 0.000 0.790 246 S N -1.083 114.635 115.700 0.030 0.000 2.382 246 S HA -0.175 4.296 4.470 0.001 0.000 0.228 246 S C 1.982 176.581 174.600 -0.001 0.000 1.027 246 S CA 1.037 59.266 58.200 0.048 0.000 0.991 246 S CB -1.267 61.994 63.200 0.102 0.000 0.823 246 S HN 0.182 nan 8.310 nan 0.000 0.469 247 Y N 2.318 122.477 120.300 -0.236 0.000 2.133 247 Y HA -0.179 4.372 4.550 0.001 0.000 0.287 247 Y C 2.618 178.316 175.900 -0.337 0.000 1.134 247 Y CA 2.006 59.799 58.100 -0.511 0.000 1.133 247 Y CB -0.683 37.430 38.460 -0.578 0.000 0.987 247 Y HN 0.127 nan 8.280 nan 0.000 0.502 248 Q N 0.679 120.328 119.800 -0.252 0.000 2.170 248 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 248 Q C 2.251 177.958 176.000 -0.488 0.000 0.976 248 Q CA 1.828 57.376 55.803 -0.425 0.000 0.858 248 Q CB -0.708 27.864 28.738 -0.278 0.000 0.907 248 Q HN 0.566 nan 8.270 nan 0.000 0.433 249 A N -0.780 121.905 122.820 -0.224 0.000 1.902 249 A HA -0.128 4.193 4.320 0.001 0.000 0.217 249 A C 2.238 179.784 177.584 -0.063 0.000 1.181 249 A CA 1.656 53.656 52.037 -0.062 0.000 0.623 249 A CB -0.738 18.269 19.000 0.012 0.000 0.818 249 A HN 0.265 nan 8.150 nan 0.000 0.443 250 V N -0.172 119.663 119.914 -0.132 0.000 2.515 250 V HA -0.192 3.929 4.120 0.001 0.000 0.250 250 V C 2.528 178.523 176.094 -0.164 0.000 1.058 250 V CA 2.263 64.511 62.300 -0.087 0.000 1.064 250 V CB -0.571 31.256 31.823 0.007 0.000 0.675 250 V HN 0.701 nan 8.190 nan 0.000 0.461 251 E N -0.471 119.506 120.200 -0.372 0.000 2.106 251 E HA -0.183 4.167 4.350 0.001 0.000 0.192 251 E C 2.030 178.571 176.600 -0.098 0.000 0.984 251 E CA 1.389 57.589 56.400 -0.334 0.000 0.806 251 E CB -0.252 29.131 29.700 -0.528 0.000 0.750 251 E HN 0.617 nan 8.360 nan 0.000 0.458 252 Y N 0.116 120.359 120.300 -0.095 0.000 2.133 252 Y HA -0.108 4.443 4.550 0.001 0.000 0.287 252 Y C 2.265 178.144 175.900 -0.035 0.000 1.134 252 Y CA 1.272 59.343 58.100 -0.049 0.000 1.133 252 Y CB -0.719 37.721 38.460 -0.034 0.000 0.987 252 Y HN 0.113 nan 8.280 nan 0.000 0.502 253 M N -0.368 119.318 119.600 0.144 0.000 2.267 253 M HA -0.223 4.257 4.480 0.001 0.000 0.263 253 M C 2.157 178.488 176.300 0.051 0.000 1.063 253 M CA 1.622 56.969 55.300 0.079 0.000 1.090 253 M CB -0.447 32.190 32.600 0.062 0.000 1.392 253 M HN 0.162 nan 8.290 nan 0.000 0.422 254 R N 0.818 121.338 120.500 0.034 0.000 2.285 254 R HA -0.076 4.265 4.340 0.001 0.000 0.213 254 R C 1.708 178.026 176.300 0.031 0.000 1.068 254 R CA 1.036 57.149 56.100 0.021 0.000 1.004 254 R CB 0.045 30.340 30.300 -0.008 0.000 0.873 254 R HN 0.330 nan 8.270 nan 0.000 0.467 255 R N -1.097 119.432 120.500 0.049 0.000 2.223 255 R HA 0.156 4.497 4.340 0.001 0.000 0.198 255 R C 0.795 177.114 176.300 0.032 0.000 0.984 255 R CA 0.696 56.822 56.100 0.045 0.000 1.018 255 R CB 0.732 31.069 30.300 0.062 0.000 0.945 255 R HN 0.454 nan 8.270 nan 0.000 0.479 256 G N 1.097 109.917 108.800 0.034 0.000 2.159 256 G HA2 -0.177 3.783 3.960 0.001 0.000 0.170 256 G HA3 -0.177 3.783 3.960 0.001 0.000 0.170 256 G C -0.280 174.630 174.900 0.017 0.000 1.007 256 G CA -0.591 44.523 45.100 0.023 0.000 0.672 256 G HN 0.149 nan 8.290 nan 0.000 0.507 257 E N 0.922 121.136 120.200 0.024 0.000 2.413 257 E HA 0.216 4.567 4.350 0.001 0.000 0.263 257 E C 0.285 176.892 176.600 0.011 0.000 1.015 257 E CA 0.228 56.630 56.400 0.004 0.000 0.916 257 E CB 0.872 30.574 29.700 0.002 0.000 0.947 257 E HN 0.509 nan 8.360 nan 0.000 0.440 258 D N 2.971 123.367 120.400 -0.006 0.000 2.424 258 D HA 0.013 4.654 4.640 0.001 0.000 0.244 258 D C -1.767 174.539 176.300 0.010 0.000 1.134 258 D CA -1.300 52.697 54.000 -0.004 0.000 0.881 258 D CB 1.016 41.806 40.800 -0.017 0.000 1.191 258 D HN -0.000 nan 8.370 nan 0.000 0.445 259 P HA -0.193 nan 4.420 nan 0.000 0.215 259 P C 1.135 178.456 177.300 0.034 0.000 1.163 259 P CA 1.661 64.783 63.100 0.037 0.000 0.894 259 P CB 0.059 31.783 31.700 0.040 0.000 0.791 260 T N -0.730 113.837 114.554 0.021 0.000 2.759 260 T HA -0.150 4.201 4.350 0.001 0.000 0.269 260 T C 1.729 176.441 174.700 0.021 0.000 1.042 260 T CA 1.238 63.355 62.100 0.027 0.000 1.140 260 T CB -0.885 67.997 68.868 0.024 0.000 0.864 260 T HN 0.107 nan 8.240 nan 0.000 0.455 261 I N 1.020 121.592 120.570 0.004 0.000 2.286 261 I HA -0.064 4.107 4.170 0.001 0.000 0.245 261 I C 2.935 179.044 176.117 -0.013 0.000 1.104 261 I CA 0.843 62.131 61.300 -0.021 0.000 1.397 261 I CB -0.504 37.464 38.000 -0.054 0.000 1.072 261 I HN 0.173 nan 8.210 nan 0.000 0.417 262 A N 0.090 122.932 122.820 0.037 0.000 1.877 262 A HA -0.250 4.071 4.320 0.001 0.000 0.216 262 A C 2.475 180.181 177.584 0.204 0.000 1.186 262 A CA 1.877 54.022 52.037 0.179 0.000 0.620 262 A CB -1.310 17.814 19.000 0.207 0.000 0.822 262 A HN 0.523 nan 8.150 nan 0.000 0.443 263 c N -1.139 117.527 118.600 0.109 0.000 2.429 263 c HA -0.131 4.440 4.570 0.001 0.000 0.277 263 c C 2.947 177.086 174.090 0.082 0.000 1.262 263 c CA 1.377 57.756 56.329 0.083 0.000 1.733 263 c CB -1.336 41.198 42.510 0.041 0.000 2.010 263 c HN 0.689 nan 8.230 nan 0.000 0.483 264 Q N 0.054 119.890 119.800 0.061 0.000 2.124 264 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 264 Q C 2.271 178.309 176.000 0.064 0.000 0.977 264 Q CA 1.419 57.251 55.803 0.048 0.000 0.850 264 Q CB -0.045 28.706 28.738 0.021 0.000 0.901 264 Q HN 0.648 nan 8.270 nan 0.000 0.429 265 K N -0.289 120.150 120.400 0.065 0.000 2.097 265 K HA -0.108 4.212 4.320 0.001 0.000 0.205 265 K C 2.053 178.779 176.600 0.210 0.000 1.050 265 K CA 1.150 57.486 56.287 0.082 0.000 0.938 265 K CB -0.028 32.414 32.500 -0.097 0.000 0.718 265 K HN 0.031 nan 8.250 nan 0.000 0.442 266 V N 2.034 122.102 119.914 0.256 0.000 2.287 266 V HA -0.266 3.855 4.120 0.001 0.000 0.248 266 V C 2.232 178.397 176.094 0.118 0.000 1.053 266 V CA 1.473 63.882 62.300 0.182 0.000 1.027 266 V CB -0.379 31.520 31.823 0.126 0.000 0.646 266 V HN 0.282 nan 8.190 nan 0.000 0.447 267 I N 0.294 120.948 120.570 0.141 0.000 2.264 267 I HA -0.190 3.981 4.170 0.001 0.000 0.248 267 I C 2.522 178.767 176.117 0.215 0.000 1.111 267 I CA 1.703 63.142 61.300 0.231 0.000 1.382 267 I CB -1.345 36.758 38.000 0.172 0.000 1.060 267 I HN 0.316 nan 8.210 nan 0.000 0.418 268 S N 0.432 116.211 115.700 0.131 0.000 2.402 268 S HA -0.095 4.376 4.470 0.001 0.000 0.229 268 S C 2.023 176.659 174.600 0.060 0.000 1.021 268 S CA 0.817 59.075 58.200 0.096 0.000 0.974 268 S CB -0.153 63.087 63.200 0.067 0.000 0.800 268 S HN 0.436 nan 8.310 nan 0.000 0.484 269 R N 0.749 121.288 120.500 0.065 0.000 2.096 269 R HA 0.048 4.389 4.340 0.001 0.000 0.235 269 R C 2.103 178.400 176.300 -0.006 0.000 1.127 269 R CA 1.267 57.417 56.100 0.083 0.000 0.968 269 R CB -0.468 29.929 30.300 0.161 0.000 0.861 269 R HN 0.415 nan 8.270 nan 0.000 0.440 270 I N 0.438 120.833 120.570 -0.292 0.000 2.286 270 I HA -0.241 3.930 4.170 0.001 0.000 0.245 270 I C 2.653 178.507 176.117 -0.438 0.000 1.104 270 I CA 1.051 61.835 61.300 -0.861 0.000 1.397 270 I CB -0.403 36.693 38.000 -1.506 0.000 1.072 270 I HN 0.215 nan 8.210 nan 0.000 0.417 271 Q N 1.550 121.312 119.800 -0.064 0.000 2.173 271 Q HA -0.275 4.065 4.340 0.001 0.000 0.208 271 Q C 2.091 178.128 176.000 0.063 0.000 0.989 271 Q CA 1.955 57.892 55.803 0.223 0.000 0.872 271 Q CB 0.066 28.945 28.738 0.234 0.000 0.909 271 Q HN 0.483 nan 8.270 nan 0.000 0.420 272 K N -0.842 119.523 120.400 -0.058 0.000 2.002 272 K HA -0.153 4.167 4.320 0.001 0.000 0.209 272 K C 2.062 178.504 176.600 -0.264 0.000 1.048 272 K CA 1.505 57.682 56.287 -0.184 0.000 0.930 272 K CB -0.265 32.043 32.500 -0.319 0.000 0.714 272 K HN 0.365 nan 8.250 nan 0.000 0.438 273 H N -0.882 118.123 119.070 -0.107 0.000 2.428 273 H HA 0.030 4.587 4.556 0.001 0.000 0.296 273 H C 0.059 174.993 175.328 -0.656 0.000 1.062 273 H CA 0.927 56.788 56.048 -0.313 0.000 1.350 273 H CB 0.225 29.917 29.762 -0.117 0.000 1.403 273 H HN 0.085 nan 8.280 nan 0.000 0.533 274 F N -0.374 119.607 119.950 0.052 0.000 2.931 274 F HA 0.292 4.820 4.527 0.001 0.000 0.375 274 F C -1.954 173.958 175.800 0.186 0.000 1.243 274 F CA -2.110 55.947 58.000 0.096 0.000 1.206 274 F CB 1.678 40.714 39.000 0.061 0.000 1.643 274 F HN -0.176 nan 8.300 nan 0.000 0.593 275 P HA -0.187 nan 4.420 nan 0.000 0.218 275 P C 0.861 178.297 177.300 0.226 0.000 1.146 275 P CA 1.438 64.657 63.100 0.200 0.000 0.813 275 P CB 0.318 32.079 31.700 0.101 0.000 0.778 276 E N -1.535 118.817 120.200 0.253 0.000 2.437 276 E HA 0.128 4.479 4.350 0.001 0.000 0.195 276 E C -0.048 176.692 176.600 0.233 0.000 1.029 276 E CA -0.522 55.995 56.400 0.195 0.000 0.948 276 E CB -0.733 29.059 29.700 0.153 0.000 1.082 276 E HN 0.228 nan 8.360 nan 0.000 0.456 277 F N 0.020 120.053 119.950 0.138 0.000 2.471 277 F HA 0.341 4.868 4.527 0.001 0.000 0.353 277 F C -0.304 175.584 175.800 0.146 0.000 1.113 277 F CA -1.369 56.691 58.000 0.100 0.000 1.262 277 F CB 0.357 39.364 39.000 0.012 0.000 1.146 277 F HN -0.138 nan 8.300 nan 0.000 0.578 278 F N 4.554 124.449 119.950 -0.092 0.000 2.404 278 F HA 0.724 5.252 4.527 0.001 0.000 0.358 278 F C -0.068 175.623 175.800 -0.183 0.000 1.120 278 F CA -1.113 56.748 58.000 -0.230 0.000 1.144 278 F CB 0.580 39.455 39.000 -0.208 0.000 1.133 278 F HN 0.860 nan 8.300 nan 0.000 0.495 279 G N 3.830 112.218 108.800 -0.686 0.000 2.733 279 G HA2 0.687 4.648 3.960 0.001 0.000 0.297 279 G HA3 0.687 4.648 3.960 0.001 0.000 0.297 279 G C -2.410 172.237 174.900 -0.421 0.000 1.452 279 G CA -0.300 44.489 45.100 -0.517 0.000 0.940 279 G HN 1.044 nan 8.290 nan 0.000 0.547 280 A N 0.197 122.724 122.820 -0.488 0.000 2.486 280 A HA 0.969 5.290 4.320 0.001 0.000 0.300 280 A C -0.527 176.826 177.584 -0.385 0.000 1.048 280 A CA -0.313 51.356 52.037 -0.613 0.000 0.696 280 A CB 1.875 19.968 19.000 -1.511 0.000 1.278 280 A HN 2.268 nan 8.150 nan 0.000 0.405 281 V N 0.002 119.783 119.914 -0.223 0.000 2.925 281 V HA 0.858 4.979 4.120 0.001 0.000 0.311 281 V C -0.473 175.610 176.094 -0.018 0.000 1.104 281 V CA -0.746 61.514 62.300 -0.066 0.000 0.954 281 V CB 1.443 33.254 31.823 -0.022 0.000 1.022 281 V HN 1.212 nan 8.190 nan 0.000 0.427 282 I N 0.426 120.991 120.570 -0.007 0.000 2.433 282 I HA 0.899 5.070 4.170 0.001 0.000 0.292 282 I C -0.461 175.642 176.117 -0.024 0.000 1.001 282 I CA -0.239 61.003 61.300 -0.096 0.000 1.119 282 I CB 1.567 39.482 38.000 -0.141 0.000 1.289 282 I HN 0.642 nan 8.210 nan 0.000 0.438 283 c N 4.691 123.285 118.600 -0.011 0.000 2.614 283 c HA 0.994 5.565 4.570 0.001 0.000 0.320 283 c C 0.135 174.278 174.090 0.088 0.000 1.200 283 c CA -0.280 56.076 56.329 0.046 0.000 1.700 283 c CB 1.428 43.969 42.510 0.051 0.000 2.275 283 c HN 1.022 nan 8.230 nan 0.000 0.492 284 A N 2.568 125.446 122.820 0.097 0.000 2.491 284 A HA 0.685 5.006 4.320 0.001 0.000 0.293 284 A C -0.780 176.860 177.584 0.094 0.000 1.047 284 A CA -0.533 51.580 52.037 0.125 0.000 0.735 284 A CB 0.772 19.863 19.000 0.152 0.000 1.281 284 A HN 0.990 nan 8.150 nan 0.000 0.398 285 N N 0.619 119.367 118.700 0.081 0.000 2.413 285 N HA 0.346 5.087 4.740 0.001 0.000 0.266 285 N C 1.069 176.619 175.510 0.067 0.000 1.238 285 N CA -0.062 53.027 53.050 0.065 0.000 0.972 285 N CB 0.133 38.649 38.487 0.049 0.000 1.210 285 N HN 0.945 nan 8.380 nan 0.000 0.547 286 V N -3.906 116.043 119.914 0.057 0.000 2.982 286 V HA -0.165 3.955 4.120 0.001 0.000 0.265 286 V C 1.389 177.518 176.094 0.058 0.000 1.122 286 V CA 1.956 64.292 62.300 0.059 0.000 1.143 286 V CB -2.104 29.750 31.823 0.052 0.000 0.726 286 V HN 0.885 nan 8.190 nan 0.000 0.507 287 T N -3.694 110.892 114.554 0.053 0.000 3.022 287 T HA 0.526 4.877 4.350 0.001 0.000 0.250 287 T C 1.541 176.276 174.700 0.059 0.000 1.060 287 T CA 0.749 62.878 62.100 0.048 0.000 1.013 287 T CB 0.692 69.580 68.868 0.034 0.000 0.982 287 T HN 1.416 nan 8.240 nan 0.000 0.508 288 G N 0.628 109.476 108.800 0.080 0.000 2.175 288 G HA2 -0.162 3.799 3.960 0.001 0.000 0.182 288 G HA3 -0.162 3.799 3.960 0.001 0.000 0.182 288 G C 0.077 175.061 174.900 0.140 0.000 1.003 288 G CA -0.131 45.040 45.100 0.117 0.000 0.666 288 G HN 0.573 nan 8.290 nan 0.000 0.506 289 S N 0.602 116.347 115.700 0.076 0.000 2.523 289 S HA 0.678 5.149 4.470 0.001 0.000 0.275 289 S C -0.003 174.632 174.600 0.058 0.000 1.281 289 S CA -0.218 57.977 58.200 -0.008 0.000 1.050 289 S CB 0.313 63.494 63.200 -0.032 0.000 0.937 289 S HN 0.789 nan 8.310 nan 0.000 0.492 290 Y N 1.002 121.351 120.300 0.080 0.000 2.659 290 Y HA 0.985 5.536 4.550 0.002 0.000 0.333 290 Y C 0.242 176.195 175.900 0.088 0.000 1.064 290 Y CA -1.060 57.092 58.100 0.087 0.000 1.141 290 Y CB 0.793 39.337 38.460 0.139 0.000 1.316 290 Y HN 0.739 nan 8.280 nan 0.000 0.509 291 G N -0.638 108.322 108.800 0.267 0.000 2.441 291 G HA2 0.699 4.659 3.960 0.001 0.000 0.294 291 G HA3 0.699 4.659 3.960 0.001 0.000 0.294 291 G C -2.168 172.695 174.900 -0.062 0.000 1.393 291 G CA -0.374 44.814 45.100 0.146 0.000 0.796 291 G HN 1.464 nan 8.290 nan 0.000 0.494 292 A N -1.442 121.346 122.820 -0.053 0.000 2.601 292 A HA 1.124 5.444 4.320 0.001 0.000 0.291 292 A C -0.602 177.003 177.584 0.035 0.000 1.075 292 A CA 0.295 52.257 52.037 -0.125 0.000 0.671 292 A CB 1.218 19.944 19.000 -0.457 0.000 1.277 292 A HN 2.643 nan 8.150 nan 0.000 0.417 293 A N -0.759 122.081 122.820 0.033 0.000 2.604 293 A HA 0.843 5.163 4.320 0.001 0.000 0.295 293 A C -0.587 176.958 177.584 -0.065 0.000 1.067 293 A CA -0.008 52.039 52.037 0.017 0.000 0.683 293 A CB 0.754 19.766 19.000 0.020 0.000 1.281 293 A HN 2.641 nan 8.150 nan 0.000 0.407 294 c N 0.202 118.745 118.600 -0.094 0.000 3.082 294 c HA 0.789 5.359 4.570 0.001 0.000 0.324 294 c C -0.486 173.495 174.090 -0.183 0.000 1.210 294 c CA -1.060 55.155 56.329 -0.189 0.000 1.366 294 c CB 0.792 43.100 42.510 -0.337 0.000 1.756 294 c HN 0.998 nan 8.230 nan 0.000 0.485 295 N N 1.649 120.195 118.700 -0.257 0.000 2.497 295 N HA 0.203 4.944 4.740 0.001 0.000 0.268 295 N C -0.363 175.056 175.510 -0.152 0.000 1.171 295 N CA 0.299 53.173 53.050 -0.293 0.000 0.948 295 N CB 0.762 38.744 38.487 -0.842 0.000 1.069 295 N HN 0.859 nan 8.380 nan 0.000 0.460 296 K N 4.592 124.933 120.400 -0.098 0.000 2.284 296 K HA 0.248 4.568 4.320 0.001 0.000 0.287 296 K C -0.907 175.696 176.600 0.004 0.000 1.081 296 K CA -0.264 55.987 56.287 -0.060 0.000 0.910 296 K CB 0.144 32.614 32.500 -0.051 0.000 1.088 296 K HN 0.509 nan 8.250 nan 0.000 0.478 297 L N 2.879 124.142 121.223 0.067 0.000 2.319 297 L HA 0.255 4.596 4.340 0.001 0.000 0.267 297 L C 1.430 178.345 176.870 0.076 0.000 1.011 297 L CA -0.759 54.133 54.840 0.086 0.000 0.818 297 L CB 2.023 44.163 42.059 0.135 0.000 1.316 297 L HN 0.759 nan 8.230 nan 0.000 0.432 298 S N -2.028 113.705 115.700 0.054 0.000 2.537 298 S HA -0.116 4.354 4.470 0.001 0.000 0.240 298 S C 1.071 175.702 174.600 0.052 0.000 0.981 298 S CA 1.013 59.239 58.200 0.042 0.000 0.948 298 S CB -0.686 62.532 63.200 0.030 0.000 0.759 298 S HN 0.856 nan 8.310 nan 0.000 0.531 299 T N -2.494 112.104 114.554 0.073 0.000 3.182 299 T HA 0.500 4.850 4.350 0.001 0.000 0.277 299 T C -0.483 174.327 174.700 0.182 0.000 1.013 299 T CA -0.613 61.530 62.100 0.072 0.000 0.900 299 T CB -0.361 68.509 68.868 0.004 0.000 1.098 299 T HN 0.253 nan 8.240 nan 0.000 0.543 300 F N 2.247 122.198 119.950 0.002 0.000 3.306 300 F HA 0.408 4.935 4.527 0.001 0.000 0.370 300 F C 0.395 176.224 175.800 0.048 0.000 1.251 300 F CA -0.985 57.044 58.000 0.048 0.000 1.276 300 F CB 1.089 40.144 39.000 0.091 0.000 1.682 300 F HN 0.090 nan 8.300 nan 0.000 0.697 301 T N 0.156 114.645 114.554 -0.108 0.000 2.955 301 T HA 0.260 4.611 4.350 0.001 0.000 0.251 301 T C 0.043 174.615 174.700 -0.214 0.000 1.002 301 T CA 0.246 62.257 62.100 -0.149 0.000 0.970 301 T CB 0.290 69.133 68.868 -0.042 0.000 1.091 301 T HN 0.535 nan 8.240 nan 0.000 0.495 302 Q N 0.064 119.727 119.800 -0.228 0.000 2.345 302 Q HA 0.670 5.011 4.340 0.001 0.000 0.275 302 Q C -1.970 174.008 176.000 -0.035 0.000 1.063 302 Q CA -1.146 54.585 55.803 -0.121 0.000 0.819 302 Q CB 1.925 30.652 28.738 -0.018 0.000 1.356 302 Q HN 0.129 nan 8.270 nan 0.000 0.418 303 F N 1.448 121.328 119.950 -0.117 0.000 2.444 303 F HA 0.548 5.077 4.527 0.002 0.000 0.342 303 F C -1.054 174.862 175.800 0.192 0.000 1.121 303 F CA -0.750 57.292 58.000 0.070 0.000 0.997 303 F CB 2.067 41.110 39.000 0.072 0.000 1.130 303 F HN 0.625 nan 8.300 nan 0.000 0.454 304 S N 6.875 122.435 115.700 -0.233 0.000 2.451 304 S HA 0.733 5.204 4.470 0.001 0.000 0.301 304 S C -1.090 173.248 174.600 -0.437 0.000 1.116 304 S CA -0.417 57.622 58.200 -0.268 0.000 1.093 304 S CB 0.741 63.855 63.200 -0.142 0.000 1.017 304 S HN 0.489 nan 8.310 nan 0.000 0.482 305 F N 0.191 119.871 119.950 -0.449 0.000 2.588 305 F HA 0.744 5.272 4.527 0.001 0.000 0.310 305 F C -0.857 174.815 175.800 -0.213 0.000 1.082 305 F CA -1.499 56.277 58.000 -0.373 0.000 0.929 305 F CB 0.809 39.597 39.000 -0.354 0.000 1.254 305 F HN 0.186 nan 8.300 nan 0.000 0.455 306 M N 2.812 122.383 119.600 -0.049 0.000 2.288 306 M HA 0.639 5.119 4.480 0.001 0.000 0.334 306 M C -0.648 175.597 176.300 -0.090 0.000 1.150 306 M CA -0.853 54.374 55.300 -0.122 0.000 1.118 306 M CB 1.487 34.058 32.600 -0.049 0.000 1.501 306 M HN 0.574 nan 8.290 nan 0.000 0.462 307 V N 2.505 122.306 119.914 -0.189 0.000 2.841 307 V HA 0.497 4.618 4.120 0.001 0.000 0.310 307 V C -1.713 174.319 176.094 -0.104 0.000 1.090 307 V CA -0.717 61.454 62.300 -0.215 0.000 0.930 307 V CB 2.574 34.116 31.823 -0.467 0.000 1.014 307 V HN 0.718 nan 8.190 nan 0.000 0.425 308 Y N 4.974 125.202 120.300 -0.121 0.000 2.307 308 Y HA 0.545 5.094 4.550 -0.002 0.000 0.323 308 Y C -0.335 175.545 175.900 -0.034 0.000 1.100 308 Y CA -1.271 56.790 58.100 -0.064 0.000 1.140 308 Y CB 1.913 40.347 38.460 -0.044 0.000 1.159 308 Y HN 0.928 nan 8.280 nan 0.000 0.436 309 N N 0.925 119.851 118.700 0.376 0.000 2.825 309 N HA 0.402 5.143 4.740 0.001 0.000 0.253 309 N C -0.178 175.456 175.510 0.208 0.000 1.426 309 N CA -0.641 52.546 53.050 0.228 0.000 0.851 309 N CB 1.493 40.078 38.487 0.164 0.000 1.470 309 N HN 0.190 nan 8.380 nan 0.000 0.517 310 S N 0.693 116.469 115.700 0.127 0.000 2.427 310 S HA -0.373 4.098 4.470 0.001 0.000 0.231 310 S C 1.467 176.115 174.600 0.080 0.000 1.045 310 S CA 2.262 60.518 58.200 0.093 0.000 1.154 310 S CB -1.084 62.146 63.200 0.050 0.000 1.093 310 S HN 0.869 nan 8.310 nan 0.000 0.422 311 E N 1.721 121.958 120.200 0.062 0.000 2.181 311 E HA -0.338 4.012 4.350 0.001 0.000 0.225 311 E C 1.809 178.427 176.600 0.030 0.000 1.073 311 E CA 1.724 58.150 56.400 0.043 0.000 0.916 311 E CB -0.445 29.282 29.700 0.046 0.000 0.793 311 E HN 0.396 nan 8.360 nan 0.000 0.472 312 K N 0.908 121.323 120.400 0.025 0.000 2.044 312 K HA 0.062 4.383 4.320 0.001 0.000 0.204 312 K C 1.064 177.642 176.600 -0.036 0.000 1.049 312 K CA 0.840 57.113 56.287 -0.024 0.000 0.945 312 K CB -0.662 31.794 32.500 -0.074 0.000 0.724 312 K HN 0.185 nan 8.250 nan 0.000 0.440 313 N N 0.245 118.958 118.700 0.022 0.000 1.232 313 N HA -0.267 4.474 4.740 0.001 0.000 0.136 313 N C -1.368 173.955 175.510 -0.311 0.000 0.858 313 N CA 1.941 55.071 53.050 0.133 0.000 0.928 313 N CB -1.061 37.489 38.487 0.105 0.000 1.138 313 N HN 0.433 nan 8.380 nan 0.000 0.571 314 Q N -0.327 119.297 119.800 -0.293 0.000 3.160 314 Q HA -0.164 4.177 4.340 0.001 0.000 0.099 314 Q C -2.411 173.086 176.000 -0.838 0.000 1.671 314 Q CA 0.634 56.160 55.803 -0.461 0.000 0.304 314 Q CB -0.877 27.732 28.738 -0.216 0.000 0.675 314 Q HN 0.522 nan 8.270 nan 0.000 0.353 315 P HA -0.075 nan 4.420 nan 0.000 0.261 315 P C -0.668 176.412 177.300 -0.368 0.000 1.183 315 P CA 0.351 63.045 63.100 -0.675 0.000 0.761 315 P CB 0.685 32.233 31.700 -0.254 0.000 0.785 316 T N 2.568 116.929 114.554 -0.322 0.000 2.824 316 T HA 0.248 4.599 4.350 0.001 0.000 0.280 316 T C 0.001 174.548 174.700 -0.255 0.000 0.995 316 T CA -0.654 61.300 62.100 -0.244 0.000 1.009 316 T CB 1.379 70.120 68.868 -0.210 0.000 0.955 316 T HN 0.401 nan 8.240 nan 0.000 0.452 317 E N 3.275 123.336 120.200 -0.232 0.000 2.044 317 E HA 0.112 4.463 4.350 0.001 0.000 0.282 317 E C -0.127 176.255 176.600 -0.363 0.000 1.031 317 E CA -0.464 55.769 56.400 -0.278 0.000 0.824 317 E CB 0.486 30.070 29.700 -0.194 0.000 1.076 317 E HN 0.456 nan 8.360 nan 0.000 0.395 318 E N 3.353 123.169 120.200 -0.639 0.000 2.359 318 E HA 0.413 4.764 4.350 0.001 0.000 0.255 318 E C -0.526 175.704 176.600 -0.616 0.000 1.191 318 E CA -0.299 55.642 56.400 -0.766 0.000 0.952 318 E CB 1.100 29.901 29.700 -1.498 0.000 1.152 318 E HN 0.453 nan 8.360 nan 0.000 0.496 319 K N -0.368 119.825 120.400 -0.346 0.000 2.578 319 K HA 0.375 4.696 4.320 0.001 0.000 0.269 319 K C -1.399 175.267 176.600 0.110 0.000 0.941 319 K CA -0.567 55.678 56.287 -0.069 0.000 0.847 319 K CB 2.135 34.598 32.500 -0.063 0.000 1.397 319 K HN 0.337 nan 8.250 nan 0.000 0.422 320 V N -1.983 118.045 119.914 0.191 0.000 2.925 320 V HA 0.528 4.649 4.120 0.001 0.000 0.311 320 V C -1.007 175.138 176.094 0.086 0.000 1.104 320 V CA -0.931 61.473 62.300 0.173 0.000 0.954 320 V CB 2.144 34.118 31.823 0.252 0.000 1.022 320 V HN 0.670 nan 8.190 nan 0.000 0.427 321 D N 2.153 122.576 120.400 0.039 0.000 2.264 321 D HA 0.357 4.998 4.640 0.001 0.000 0.250 321 D C -0.074 176.204 176.300 -0.037 0.000 1.113 321 D CA 0.029 54.023 54.000 -0.011 0.000 0.871 321 D CB 1.777 42.572 40.800 -0.008 0.000 1.167 321 D HN 0.827 nan 8.370 nan 0.000 0.447 322 c N 2.926 121.461 118.600 -0.107 0.000 2.689 322 c HA 0.292 4.863 4.570 0.001 0.000 0.409 322 c C 1.153 175.198 174.090 -0.075 0.000 1.293 322 c CA -0.638 55.608 56.329 -0.139 0.000 2.136 322 c CB -0.654 41.691 42.510 -0.276 0.000 2.719 322 c HN 0.455 nan 8.230 nan 0.000 0.644 323 I N 0.000 120.536 120.570 -0.057 0.000 2.984 323 I HA 0.000 4.171 4.170 0.001 0.000 0.288 323 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 323 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494