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 3bdq_1_A DATA FIRST_RESID -2 DATA SEQUENCE GIRMSVETII ERIKARVGAV DPNGPRKVLG VFQLNIKTAS GVEQWIVDLK DATA SEQUENCE QLKVDQGVFA SPDVTVTVGL EDMLAISGKT LTVGDALKQG KIELSGDADL DATA SEQUENCE AAKLAEVI 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 -2 G C 0.000 174.904 174.900 0.007 0.000 0.946 -2 G CA 0.000 45.103 45.100 0.006 0.000 0.502 -1 I N -0.503 120.075 120.570 0.012 0.000 2.151 -1 I HA -0.207 3.985 4.170 0.037 0.000 0.243 -1 I C 2.946 179.075 176.117 0.020 0.000 1.080 -1 I CA 1.553 62.863 61.300 0.016 0.000 1.339 -1 I CB -0.075 37.938 38.000 0.022 0.000 1.039 -1 I HN 0.512 nan 8.210 nan 0.000 0.409 0 R N 0.980 121.494 120.500 0.024 0.000 2.075 0 R HA -0.149 4.213 4.340 0.037 0.000 0.232 0 R C 2.310 178.622 176.300 0.019 0.000 1.126 0 R CA 1.624 57.742 56.100 0.031 0.000 0.963 0 R CB -0.445 29.875 30.300 0.033 0.000 0.858 0 R HN 0.278 nan 8.270 nan 0.000 0.435 1 M N -0.468 119.138 119.600 0.010 0.000 2.117 1 M HA -0.156 4.346 4.480 0.037 0.000 0.262 1 M C 1.793 178.086 176.300 -0.011 0.000 1.065 1 M CA 1.940 57.240 55.300 -0.000 0.000 1.114 1 M CB -0.006 32.593 32.600 -0.001 0.000 1.361 1 M HN 0.174 nan 8.290 nan 0.000 0.408 2 S N -0.115 115.579 115.700 -0.009 0.000 2.356 2 S HA -0.135 4.357 4.470 0.037 0.000 0.223 2 S C 1.763 176.342 174.600 -0.034 0.000 1.032 2 S CA 1.537 59.725 58.200 -0.020 0.000 1.005 2 S CB -0.441 62.752 63.200 -0.012 0.000 0.867 2 S HN 0.401 nan 8.310 nan 0.000 0.449 3 V N 1.687 121.589 119.914 -0.020 0.000 2.295 3 V HA -0.189 3.954 4.120 0.037 0.000 0.246 3 V C 2.450 178.491 176.094 -0.089 0.000 1.049 3 V CA 1.802 64.079 62.300 -0.038 0.000 1.024 3 V CB -0.584 31.256 31.823 0.029 0.000 0.648 3 V HN 0.490 nan 8.190 nan 0.000 0.447 4 E N -0.237 119.935 120.200 -0.047 0.000 2.085 4 E HA -0.231 4.141 4.350 0.037 0.000 0.194 4 E C 2.284 178.827 176.600 -0.096 0.000 0.994 4 E CA 1.913 58.275 56.400 -0.062 0.000 0.801 4 E CB -0.122 29.570 29.700 -0.015 0.000 0.743 4 E HN 0.631 nan 8.360 nan 0.000 0.453 5 T N 1.098 115.607 114.554 -0.074 0.000 2.684 5 T HA -0.152 4.220 4.350 0.037 0.000 0.267 5 T C 1.903 176.540 174.700 -0.106 0.000 1.036 5 T CA 1.205 63.260 62.100 -0.075 0.000 1.148 5 T CB -0.167 68.670 68.868 -0.053 0.000 0.863 5 T HN 0.170 nan 8.240 nan 0.000 0.436 6 I N 0.685 121.181 120.570 -0.124 0.000 2.226 6 I HA -0.141 4.051 4.170 0.037 0.000 0.245 6 I C 2.193 178.178 176.117 -0.221 0.000 1.100 6 I CA 0.897 62.108 61.300 -0.149 0.000 1.374 6 I CB -0.315 37.599 38.000 -0.143 0.000 1.057 6 I HN 0.194 nan 8.210 nan 0.000 0.413 7 I N 0.602 120.979 120.570 -0.323 0.000 2.226 7 I HA -0.239 3.953 4.170 0.037 0.000 0.245 7 I C 2.555 178.498 176.117 -0.290 0.000 1.100 7 I CA 1.527 62.545 61.300 -0.470 0.000 1.374 7 I CB -1.347 36.156 38.000 -0.829 0.000 1.057 7 I HN 0.279 nan 8.210 nan 0.000 0.413 8 E N 0.649 120.731 120.200 -0.197 0.000 2.153 8 E HA -0.191 4.181 4.350 0.037 0.000 0.194 8 E C 2.332 178.869 176.600 -0.105 0.000 0.988 8 E CA 0.899 57.225 56.400 -0.122 0.000 0.811 8 E CB -0.222 29.429 29.700 -0.082 0.000 0.746 8 E HN 0.508 nan 8.360 nan 0.000 0.466 9 R N 0.102 120.535 120.500 -0.112 0.000 2.073 9 R HA 0.026 4.388 4.340 0.037 0.000 0.229 9 R C 2.569 178.809 176.300 -0.099 0.000 1.120 9 R CA 0.798 56.842 56.100 -0.092 0.000 0.967 9 R CB -0.212 30.036 30.300 -0.087 0.000 0.862 9 R HN 0.169 nan 8.270 nan 0.000 0.436 10 I N 1.013 121.505 120.570 -0.130 0.000 2.226 10 I HA -0.283 3.909 4.170 0.037 0.000 0.245 10 I C 2.147 178.205 176.117 -0.098 0.000 1.100 10 I CA 1.394 62.619 61.300 -0.125 0.000 1.374 10 I CB -0.221 37.684 38.000 -0.159 0.000 1.057 10 I HN 0.125 nan 8.210 nan 0.000 0.413 11 K N 0.898 121.237 120.400 -0.102 0.000 2.063 11 K HA -0.179 4.163 4.320 0.037 0.000 0.208 11 K C 2.262 178.834 176.600 -0.047 0.000 1.048 11 K CA 1.575 57.824 56.287 -0.063 0.000 0.928 11 K CB -0.263 32.202 32.500 -0.058 0.000 0.713 11 K HN 0.325 nan 8.250 nan 0.000 0.442 12 A N 1.777 124.565 122.820 -0.053 0.000 1.877 12 A HA -0.172 4.170 4.320 0.037 0.000 0.216 12 A C 2.083 179.642 177.584 -0.040 0.000 1.186 12 A CA 1.242 53.254 52.037 -0.041 0.000 0.620 12 A CB -0.372 18.602 19.000 -0.043 0.000 0.822 12 A HN 0.210 nan 8.150 nan 0.000 0.443 13 R N -0.626 119.843 120.500 -0.050 0.000 2.081 13 R HA -0.087 4.275 4.340 0.037 0.000 0.235 13 R C 2.038 178.311 176.300 -0.044 0.000 1.131 13 R CA 1.491 57.561 56.100 -0.050 0.000 0.960 13 R CB -0.714 29.548 30.300 -0.063 0.000 0.856 13 R HN 0.404 nan 8.270 nan 0.000 0.436 14 V N 0.390 120.277 119.914 -0.045 0.000 2.407 14 V HA -0.150 3.992 4.120 0.037 0.000 0.248 14 V C 2.357 178.438 176.094 -0.021 0.000 1.055 14 V CA 2.082 64.362 62.300 -0.033 0.000 1.049 14 V CB -0.820 30.986 31.823 -0.028 0.000 0.662 14 V HN 0.532 nan 8.190 nan 0.000 0.455 15 G N -0.769 108.019 108.800 -0.020 0.000 2.509 15 G HA2 -0.032 3.950 3.960 0.037 0.000 0.218 15 G HA3 -0.032 3.950 3.960 0.037 0.000 0.218 15 G C 1.501 176.393 174.900 -0.013 0.000 1.124 15 G CA 0.795 45.888 45.100 -0.013 0.000 0.776 15 G HN 0.608 nan 8.290 nan 0.000 0.547 16 A N -0.132 122.677 122.820 -0.018 0.000 2.178 16 A HA 0.474 4.816 4.320 0.037 0.000 0.211 16 A C 0.985 178.560 177.584 -0.015 0.000 1.157 16 A CA -0.011 52.016 52.037 -0.017 0.000 0.780 16 A CB 0.147 19.134 19.000 -0.022 0.000 0.828 16 A HN 0.129 nan 8.150 nan 0.000 0.476 17 V N 2.009 121.914 119.914 -0.015 0.000 2.585 17 V HA 0.057 4.199 4.120 0.037 0.000 0.296 17 V C 0.064 176.154 176.094 -0.007 0.000 1.035 17 V CA -0.386 61.907 62.300 -0.012 0.000 1.084 17 V CB 0.903 32.719 31.823 -0.012 0.000 0.953 17 V HN 0.436 nan 8.190 nan 0.000 0.483 18 D N 6.862 127.259 120.400 -0.006 0.000 2.338 18 D HA 0.202 4.864 4.640 0.037 0.000 0.255 18 D C -1.492 174.808 176.300 -0.000 0.000 1.237 18 D CA -2.026 51.972 54.000 -0.003 0.000 0.883 18 D CB 1.810 42.608 40.800 -0.003 0.000 1.087 18 D HN 0.230 nan 8.370 nan 0.000 0.485 19 P HA -0.064 nan 4.420 nan 0.000 0.218 19 P C 0.573 177.875 177.300 0.004 0.000 1.149 19 P CA 0.803 63.905 63.100 0.003 0.000 0.817 19 P CB 0.354 32.056 31.700 0.004 0.000 0.785 20 N N -1.150 117.552 118.700 0.003 0.000 2.325 20 N HA 0.064 4.826 4.740 0.037 0.000 0.182 20 N C 1.217 176.728 175.510 0.003 0.000 1.088 20 N CA 0.352 53.404 53.050 0.003 0.000 0.879 20 N CB -0.055 38.434 38.487 0.003 0.000 0.983 20 N HN 0.104 nan 8.380 nan 0.000 0.471 21 G N 1.676 110.477 108.800 0.002 0.000 2.653 21 G HA2 0.293 4.276 3.960 0.037 0.000 0.265 21 G HA3 0.293 4.276 3.960 0.037 0.000 0.265 21 G C -2.412 172.489 174.900 0.002 0.000 1.237 21 G CA -0.657 44.443 45.100 0.001 0.000 0.946 21 G HN -0.028 nan 8.290 nan 0.000 0.522 22 P HA 0.206 nan 4.420 nan 0.000 0.264 22 P C -0.351 176.951 177.300 0.003 0.000 1.193 22 P CA 0.508 63.610 63.100 0.003 0.000 0.763 22 P CB 0.460 32.161 31.700 0.001 0.000 0.810 23 R N 2.457 122.961 120.500 0.006 0.000 2.651 23 R HA 0.351 4.713 4.340 0.037 0.000 0.278 23 R C 0.425 176.734 176.300 0.014 0.000 1.010 23 R CA -0.684 55.422 56.100 0.010 0.000 0.896 23 R CB 2.164 32.471 30.300 0.012 0.000 1.211 23 R HN 0.293 nan 8.270 nan 0.000 0.456 24 K N 0.459 120.870 120.400 0.019 0.000 2.474 24 K HA 0.215 4.557 4.320 0.037 0.000 0.204 24 K C -0.227 176.400 176.600 0.044 0.000 1.220 24 K CA 0.284 56.586 56.287 0.026 0.000 0.966 24 K CB 1.390 33.903 32.500 0.021 0.000 1.049 24 K HN 0.181 nan 8.250 nan 0.000 0.554 25 V N 3.826 123.772 119.914 0.053 0.000 2.217 25 V HA 0.234 4.376 4.120 0.037 0.000 0.264 25 V C -0.806 175.361 176.094 0.121 0.000 1.107 25 V CA -0.374 61.988 62.300 0.103 0.000 0.913 25 V CB 0.732 32.607 31.823 0.086 0.000 1.153 25 V HN 0.143 nan 8.190 nan 0.000 0.469 26 L N 4.020 125.298 121.223 0.091 0.000 2.272 26 L HA 0.839 5.201 4.340 0.037 0.000 0.284 26 L C 0.593 177.492 176.870 0.049 0.000 1.045 26 L CA 0.532 55.412 54.840 0.066 0.000 0.842 26 L CB 0.634 42.713 42.059 0.032 0.000 1.224 26 L HN 0.656 nan 8.230 nan 0.000 0.430 27 G N 2.375 111.214 108.800 0.065 0.000 2.559 27 G HA2 0.519 4.501 3.960 0.037 0.000 0.291 27 G HA3 0.519 4.501 3.960 0.037 0.000 0.291 27 G C -1.846 172.981 174.900 -0.121 0.000 1.424 27 G CA -0.416 44.625 45.100 -0.099 0.000 0.786 27 G HN 0.050 nan 8.290 nan 0.000 0.485 28 V N 0.488 120.215 119.914 -0.312 0.000 2.384 28 V HA 0.582 4.724 4.120 0.037 0.000 0.287 28 V C -1.078 174.786 176.094 -0.383 0.000 1.020 28 V CA -0.517 61.597 62.300 -0.309 0.000 0.850 28 V CB 0.979 32.450 31.823 -0.587 0.000 0.987 28 V HN 0.496 nan 8.190 nan 0.000 0.436 29 F N 2.861 122.749 119.950 -0.103 0.000 2.411 29 F HA 0.526 5.070 4.527 0.029 0.000 0.352 29 F C 0.328 176.126 175.800 -0.004 0.000 1.123 29 F CA -0.601 57.380 58.000 -0.033 0.000 1.044 29 F CB 1.734 40.724 39.000 -0.017 0.000 1.135 29 F HN 0.430 nan 8.300 nan 0.000 0.461 30 Q N 3.535 123.426 119.800 0.152 0.000 2.295 30 Q HA 0.443 4.805 4.340 0.037 0.000 0.259 30 Q C -1.544 174.563 176.000 0.177 0.000 0.976 30 Q CA -0.360 55.539 55.803 0.160 0.000 0.923 30 Q CB 1.118 29.939 28.738 0.139 0.000 1.185 30 Q HN 0.634 nan 8.270 nan 0.000 0.410 31 L N 4.949 126.284 121.223 0.188 0.000 2.298 31 L HA 0.565 4.927 4.340 0.037 0.000 0.284 31 L C -1.558 175.418 176.870 0.177 0.000 1.013 31 L CA -0.132 54.811 54.840 0.172 0.000 0.824 31 L CB 1.224 43.383 42.059 0.166 0.000 1.221 31 L HN 0.618 nan 8.230 nan 0.000 0.418 32 N N 6.771 125.550 118.700 0.131 0.000 2.476 32 N HA 0.426 5.188 4.740 0.037 0.000 0.257 32 N C -0.916 174.655 175.510 0.102 0.000 0.970 32 N CA -0.138 52.983 53.050 0.119 0.000 0.938 32 N CB 1.832 40.370 38.487 0.087 0.000 1.144 32 N HN 0.566 nan 8.380 nan 0.000 0.500 33 I N 2.017 122.659 120.570 0.120 0.000 2.307 33 I HA 0.172 4.364 4.170 0.037 0.000 0.289 33 I C 0.484 176.645 176.117 0.072 0.000 1.021 33 I CA -0.546 60.805 61.300 0.085 0.000 1.224 33 I CB 0.815 38.867 38.000 0.086 0.000 1.376 33 I HN 0.041 nan 8.210 nan 0.000 0.470 34 K N 5.367 125.798 120.400 0.050 0.000 2.349 34 K HA 0.298 4.640 4.320 0.037 0.000 0.288 34 K C 0.172 176.793 176.600 0.035 0.000 1.058 34 K CA -0.178 56.134 56.287 0.041 0.000 0.953 34 K CB 0.847 33.367 32.500 0.032 0.000 0.997 34 K HN 0.668 nan 8.250 nan 0.000 0.477 35 T N -1.340 113.236 114.554 0.037 0.000 2.924 35 T HA 0.412 4.784 4.350 0.037 0.000 0.291 35 T C 1.118 175.833 174.700 0.025 0.000 1.045 35 T CA -0.709 61.409 62.100 0.031 0.000 1.015 35 T CB 1.845 70.736 68.868 0.038 0.000 1.103 35 T HN 0.426 nan 8.240 nan 0.000 0.496 36 A N 1.431 124.263 122.820 0.020 0.000 2.084 36 A HA -0.018 4.325 4.320 0.037 0.000 0.221 36 A C 2.336 179.931 177.584 0.018 0.000 1.161 36 A CA 2.095 54.142 52.037 0.017 0.000 0.653 36 A CB -1.177 17.832 19.000 0.014 0.000 0.802 36 A HN 0.793 nan 8.150 nan 0.000 0.457 37 S N -2.154 113.559 115.700 0.022 0.000 2.483 37 S HA 0.459 4.952 4.470 0.037 0.000 0.221 37 S C 0.824 175.438 174.600 0.023 0.000 1.030 37 S CA 0.673 58.886 58.200 0.021 0.000 0.925 37 S CB 0.382 63.596 63.200 0.024 0.000 0.795 37 S HN 1.253 nan 8.310 nan 0.000 0.511 38 G N 0.117 108.933 108.800 0.028 0.000 2.341 38 G HA2 0.315 4.297 3.960 0.037 0.000 0.293 38 G HA3 0.315 4.297 3.960 0.037 0.000 0.293 38 G C -1.860 173.064 174.900 0.040 0.000 1.298 38 G CA -0.799 44.319 45.100 0.029 0.000 0.868 38 G HN 0.037 nan 8.290 nan 0.000 0.540 39 V N 1.267 121.206 119.914 0.042 0.000 2.427 39 V HA 0.524 4.666 4.120 0.037 0.000 0.286 39 V C -0.453 175.686 176.094 0.073 0.000 1.034 39 V CA -0.715 61.619 62.300 0.056 0.000 0.893 39 V CB 1.570 33.422 31.823 0.048 0.000 0.982 39 V HN 0.599 nan 8.190 nan 0.000 0.452 40 E N 4.358 124.630 120.200 0.119 0.000 2.146 40 E HA 0.408 4.780 4.350 0.037 0.000 0.282 40 E C -0.818 175.921 176.600 0.232 0.000 0.989 40 E CA -0.390 56.123 56.400 0.188 0.000 0.799 40 E CB 1.946 31.823 29.700 0.295 0.000 1.088 40 E HN 0.624 nan 8.360 nan 0.000 0.397 41 Q N 2.282 122.129 119.800 0.079 0.000 2.333 41 Q HA 0.440 4.802 4.340 0.037 0.000 0.265 41 Q C -1.107 174.800 176.000 -0.154 0.000 0.989 41 Q CA -0.473 55.354 55.803 0.041 0.000 0.842 41 Q CB 1.517 30.243 28.738 -0.020 0.000 1.262 41 Q HN 0.399 nan 8.270 nan 0.000 0.451 42 W N 2.552 123.877 121.300 0.042 0.000 3.032 42 W HA 0.576 5.251 4.660 0.025 0.000 0.335 42 W C -0.897 175.652 176.519 0.050 0.000 1.154 42 W CA -0.457 56.912 57.345 0.040 0.000 1.204 42 W CB 1.285 30.761 29.460 0.026 0.000 1.416 42 W HN 0.405 nan 8.180 nan 0.000 0.521 43 I N 3.070 123.799 120.570 0.264 0.000 2.362 43 I HA 0.340 4.532 4.170 0.037 0.000 0.289 43 I C -0.593 175.617 176.117 0.155 0.000 0.994 43 I CA -1.076 60.319 61.300 0.160 0.000 1.158 43 I CB 1.111 39.166 38.000 0.092 0.000 1.315 43 I HN -0.046 nan 8.210 nan 0.000 0.451 44 V N 5.012 125.006 119.914 0.133 0.000 2.294 44 V HA 0.191 4.333 4.120 0.037 0.000 0.272 44 V C -0.260 175.892 176.094 0.096 0.000 1.027 44 V CA -0.439 61.926 62.300 0.109 0.000 0.823 44 V CB 1.178 33.052 31.823 0.085 0.000 1.030 44 V HN 0.630 nan 8.190 nan 0.000 0.457 45 D N 4.724 125.139 120.400 0.025 0.000 2.428 45 D HA 0.273 4.935 4.640 0.037 0.000 0.221 45 D C 0.690 177.005 176.300 0.026 0.000 1.123 45 D CA -0.168 53.816 54.000 -0.026 0.000 0.869 45 D CB 1.423 42.166 40.800 -0.095 0.000 1.032 45 D HN 0.431 nan 8.370 nan 0.000 0.506 46 L N 3.329 124.604 121.223 0.086 0.000 2.591 46 L HA 0.096 4.458 4.340 0.037 0.000 0.228 46 L C 2.184 179.084 176.870 0.049 0.000 1.133 46 L CA 0.138 55.024 54.840 0.077 0.000 0.880 46 L CB 0.142 42.281 42.059 0.134 0.000 1.033 46 L HN 0.276 nan 8.230 nan 0.000 0.450 47 K N 0.258 120.673 120.400 0.026 0.000 2.044 47 K HA -0.084 4.258 4.320 0.037 0.000 0.204 47 K C 1.901 178.506 176.600 0.007 0.000 1.045 47 K CA 1.060 57.354 56.287 0.011 0.000 0.951 47 K CB 0.200 32.696 32.500 -0.007 0.000 0.738 47 K HN 0.243 nan 8.250 nan 0.000 0.443 48 Q N 0.082 119.882 119.800 -0.000 0.000 2.424 48 Q HA 0.139 4.501 4.340 0.037 0.000 0.204 48 Q C -0.305 175.700 176.000 0.009 0.000 0.933 48 Q CA 0.210 56.016 55.803 0.005 0.000 0.929 48 Q CB 0.410 29.151 28.738 0.005 0.000 1.037 48 Q HN 0.273 nan 8.270 nan 0.000 0.511 49 L N 1.993 123.222 121.223 0.010 0.000 3.550 49 L HA -0.246 4.116 4.340 0.037 0.000 0.523 49 L C -0.416 176.463 176.870 0.015 0.000 1.312 49 L CA 0.632 55.479 54.840 0.011 0.000 0.864 49 L CB -1.468 40.596 42.059 0.007 0.000 1.592 49 L HN 0.279 nan 8.230 nan 0.000 0.859 50 K N -1.377 119.035 120.400 0.020 0.000 2.532 50 K HA 0.865 5.207 4.320 0.037 0.000 0.265 50 K C -1.072 175.561 176.600 0.054 0.000 0.948 50 K CA -1.069 55.239 56.287 0.035 0.000 0.842 50 K CB 3.084 35.605 32.500 0.035 0.000 1.392 50 K HN -0.098 nan 8.250 nan 0.000 0.436 51 V N 2.058 122.025 119.914 0.088 0.000 2.483 51 V HA 0.400 4.542 4.120 0.037 0.000 0.297 51 V C -1.091 175.146 176.094 0.239 0.000 1.027 51 V CA -0.578 61.815 62.300 0.155 0.000 0.855 51 V CB 1.557 33.452 31.823 0.120 0.000 0.995 51 V HN 0.839 nan 8.190 nan 0.000 0.424 52 D N 2.637 123.188 120.400 0.253 0.000 2.547 52 D HA 0.334 4.997 4.640 0.037 0.000 0.231 52 D C -0.885 175.422 176.300 0.011 0.000 1.099 52 D CA -0.539 53.553 54.000 0.155 0.000 0.901 52 D CB 2.927 43.768 40.800 0.067 0.000 1.478 52 D HN 0.485 nan 8.370 nan 0.000 0.471 53 Q N 0.266 119.836 119.800 -0.384 0.000 2.267 53 Q HA 0.544 4.906 4.340 0.037 0.000 0.255 53 Q C -0.235 175.530 176.000 -0.393 0.000 0.923 53 Q CA -0.178 55.096 55.803 -0.880 0.000 0.925 53 Q CB 1.185 29.187 28.738 -1.227 0.000 1.195 53 Q HN 0.729 nan 8.270 nan 0.000 0.417 54 G N 0.720 109.334 108.800 -0.311 0.000 2.343 54 G HA2 0.178 4.160 3.960 0.037 0.000 0.289 54 G HA3 0.178 4.160 3.960 0.037 0.000 0.289 54 G C -1.866 173.010 174.900 -0.040 0.000 1.295 54 G CA -0.682 44.338 45.100 -0.132 0.000 0.869 54 G HN 0.477 nan 8.290 nan 0.000 0.522 55 V N 0.880 120.798 119.914 0.008 0.000 2.376 55 V HA 0.518 4.660 4.120 0.037 0.000 0.287 55 V C -0.365 175.788 176.094 0.097 0.000 1.015 55 V CA -0.514 61.819 62.300 0.055 0.000 0.834 55 V CB 1.143 32.977 31.823 0.019 0.000 1.001 55 V HN 0.738 nan 8.190 nan 0.000 0.428 56 F N 3.755 123.702 119.950 -0.004 0.000 2.418 56 F HA 0.500 5.039 4.527 0.020 0.000 0.341 56 F C 1.446 177.241 175.800 -0.009 0.000 1.120 56 F CA 0.538 58.535 58.000 -0.004 0.000 1.232 56 F CB 1.574 40.578 39.000 0.007 0.000 1.175 56 F HN 0.589 nan 8.300 nan 0.000 0.569 57 A N 2.667 125.095 122.820 -0.653 0.000 1.845 57 A HA -0.079 4.263 4.320 0.037 0.000 0.215 57 A C 0.914 178.367 177.584 -0.218 0.000 1.195 57 A CA 1.516 53.314 52.037 -0.399 0.000 0.616 57 A CB -0.878 17.856 19.000 -0.445 0.000 0.832 57 A HN 0.749 nan 8.150 nan 0.000 0.443 58 S N 0.199 115.766 115.700 -0.222 0.000 2.252 58 S HA 0.539 5.031 4.470 0.037 0.000 0.187 58 S C -2.908 171.863 174.600 0.285 0.000 1.587 58 S CA -1.491 56.731 58.200 0.035 0.000 1.215 58 S CB 1.071 64.271 63.200 0.000 0.000 1.085 58 S HN 0.288 nan 8.310 nan 0.000 0.466 59 P HA 0.267 nan 4.420 nan 0.000 0.272 59 P C 0.058 177.365 177.300 0.013 0.000 1.223 59 P CA -0.168 63.057 63.100 0.208 0.000 0.784 59 P CB 0.828 32.608 31.700 0.134 0.000 0.923 60 D N -0.077 120.239 120.400 -0.140 0.000 2.144 60 D HA -0.010 4.652 4.640 0.037 0.000 0.200 60 D C 0.436 176.596 176.300 -0.233 0.000 0.978 60 D CA 1.463 55.340 54.000 -0.205 0.000 0.833 60 D CB 0.300 40.909 40.800 -0.318 0.000 0.961 60 D HN 0.124 nan 8.370 nan 0.000 0.470 61 V N 0.275 119.987 119.914 -0.337 0.000 2.841 61 V HA 0.257 4.399 4.120 0.037 0.000 0.310 61 V C -0.299 175.775 176.094 -0.035 0.000 1.090 61 V CA -0.697 61.491 62.300 -0.187 0.000 0.930 61 V CB 2.429 34.123 31.823 -0.216 0.000 1.014 61 V HN -0.154 nan 8.190 nan 0.000 0.425 62 T N 3.303 117.883 114.554 0.044 0.000 2.797 62 T HA 0.656 5.028 4.350 0.037 0.000 0.279 62 T C -0.612 174.153 174.700 0.109 0.000 0.991 62 T CA -0.405 61.747 62.100 0.087 0.000 0.979 62 T CB 1.601 70.508 68.868 0.065 0.000 0.943 62 T HN 0.387 nan 8.240 nan 0.000 0.444 63 V N 3.706 123.698 119.914 0.129 0.000 2.444 63 V HA 0.526 4.668 4.120 0.037 0.000 0.294 63 V C -0.037 176.108 176.094 0.085 0.000 1.022 63 V CA -0.705 61.660 62.300 0.108 0.000 0.850 63 V CB 1.913 33.807 31.823 0.119 0.000 0.992 63 V HN 0.975 nan 8.190 nan 0.000 0.426 64 T N 4.484 119.077 114.554 0.064 0.000 2.809 64 T HA 0.685 5.057 4.350 0.037 0.000 0.284 64 T C -0.804 173.921 174.700 0.042 0.000 0.992 64 T CA -0.411 61.722 62.100 0.055 0.000 0.957 64 T CB 1.623 70.520 68.868 0.049 0.000 0.942 64 T HN 0.541 nan 8.240 nan 0.000 0.439 65 V N 2.374 122.311 119.914 0.039 0.000 3.087 65 V HA 0.861 5.003 4.120 0.037 0.000 0.306 65 V C -0.017 176.091 176.094 0.024 0.000 1.187 65 V CA -0.487 61.828 62.300 0.026 0.000 0.999 65 V CB 2.176 34.010 31.823 0.017 0.000 1.049 65 V HN 0.984 nan 8.190 nan 0.000 0.431 66 G N 2.765 111.575 108.800 0.017 0.000 2.503 66 G HA2 0.412 4.394 3.960 0.037 0.000 0.257 66 G HA3 0.412 4.394 3.960 0.037 0.000 0.257 66 G C 0.467 175.372 174.900 0.008 0.000 1.214 66 G CA 0.158 45.267 45.100 0.015 0.000 0.839 66 G HN 1.042 nan 8.290 nan 0.000 0.559 67 L N 0.742 121.971 121.223 0.010 0.000 2.012 67 L HA -0.109 4.253 4.340 0.037 0.000 0.210 67 L C 2.806 179.672 176.870 -0.007 0.000 1.073 67 L CA 2.506 57.346 54.840 0.001 0.000 0.748 67 L CB -0.499 41.563 42.059 0.006 0.000 0.891 67 L HN 0.723 nan 8.230 nan 0.000 0.431 68 E N -0.985 119.214 120.200 -0.003 0.000 2.110 68 E HA -0.243 4.129 4.350 0.037 0.000 0.193 68 E C 1.673 178.268 176.600 -0.009 0.000 0.988 68 E CA 1.533 57.930 56.400 -0.006 0.000 0.804 68 E CB -0.874 28.825 29.700 -0.003 0.000 0.745 68 E HN 0.558 nan 8.360 nan 0.000 0.458 69 D N 0.795 121.191 120.400 -0.006 0.000 2.117 69 D HA -0.110 4.552 4.640 0.037 0.000 0.198 69 D C 2.016 178.308 176.300 -0.015 0.000 0.982 69 D CA 1.100 55.095 54.000 -0.008 0.000 0.828 69 D CB -0.276 40.522 40.800 -0.003 0.000 0.967 69 D HN 0.136 nan 8.370 nan 0.000 0.464 70 M N 0.472 120.061 119.600 -0.018 0.000 2.080 70 M HA -0.130 4.372 4.480 0.037 0.000 0.260 70 M C 2.035 178.314 176.300 -0.035 0.000 1.068 70 M CA 1.226 56.508 55.300 -0.030 0.000 1.109 70 M CB -0.259 32.319 32.600 -0.036 0.000 1.342 70 M HN -0.059 nan 8.290 nan 0.000 0.405 71 L N -0.792 120.413 121.223 -0.031 0.000 2.083 71 L HA -0.177 4.185 4.340 0.037 0.000 0.209 71 L C 2.520 179.374 176.870 -0.027 0.000 1.083 71 L CA 1.155 55.976 54.840 -0.032 0.000 0.752 71 L CB -0.999 41.044 42.059 -0.027 0.000 0.899 71 L HN 0.434 nan 8.230 nan 0.000 0.433 72 A N 0.157 122.964 122.820 -0.021 0.000 1.930 72 A HA -0.160 4.182 4.320 0.037 0.000 0.217 72 A C 2.185 179.756 177.584 -0.021 0.000 1.175 72 A CA 1.395 53.421 52.037 -0.019 0.000 0.627 72 A CB -0.565 18.427 19.000 -0.014 0.000 0.815 72 A HN 0.355 nan 8.150 nan 0.000 0.443 73 I N -0.947 119.609 120.570 -0.024 0.000 2.252 73 I HA -0.188 4.005 4.170 0.037 0.000 0.245 73 I C 2.804 178.902 176.117 -0.032 0.000 1.102 73 I CA 1.386 62.670 61.300 -0.027 0.000 1.385 73 I CB -0.211 37.771 38.000 -0.030 0.000 1.064 73 I HN 0.385 nan 8.210 nan 0.000 0.414 74 S N 0.630 116.308 115.700 -0.037 0.000 2.368 74 S HA -0.121 4.371 4.470 0.037 0.000 0.225 74 S C 1.913 176.492 174.600 -0.035 0.000 1.030 74 S CA 1.648 59.823 58.200 -0.041 0.000 0.999 74 S CB -0.443 62.728 63.200 -0.048 0.000 0.844 74 S HN 0.555 nan 8.310 nan 0.000 0.459 75 G N -0.161 108.622 108.800 -0.029 0.000 3.141 75 G HA2 0.169 4.151 3.960 0.037 0.000 0.218 75 G HA3 0.169 4.151 3.960 0.037 0.000 0.218 75 G C 0.308 175.195 174.900 -0.021 0.000 1.170 75 G CA -0.097 44.988 45.100 -0.025 0.000 0.769 75 G HN 0.362 nan 8.290 nan 0.000 0.546 76 K N -0.170 120.217 120.400 -0.022 0.000 3.341 76 K HA -0.196 4.147 4.320 0.037 0.000 0.305 76 K C 1.623 178.214 176.600 -0.016 0.000 1.270 76 K CA 1.436 57.711 56.287 -0.019 0.000 0.897 76 K CB -2.517 29.972 32.500 -0.019 0.000 1.264 76 K HN 0.679 nan 8.250 nan 0.000 0.468 77 T N -2.291 112.254 114.554 -0.015 0.000 3.081 77 T HA 0.232 4.604 4.350 0.037 0.000 0.255 77 T C 0.745 175.438 174.700 -0.011 0.000 1.113 77 T CA 0.142 62.234 62.100 -0.012 0.000 1.082 77 T CB 0.205 69.066 68.868 -0.011 0.000 0.939 77 T HN 0.170 nan 8.240 nan 0.000 0.506 78 L N 2.443 123.658 121.223 -0.013 0.000 2.409 78 L HA 0.596 4.958 4.340 0.037 0.000 0.272 78 L C -0.137 176.725 176.870 -0.013 0.000 0.980 78 L CA -0.459 54.374 54.840 -0.011 0.000 0.826 78 L CB 2.030 44.083 42.059 -0.011 0.000 1.268 78 L HN 0.276 nan 8.230 nan 0.000 0.407 79 T N 1.225 115.772 114.554 -0.011 0.000 2.899 79 T HA 0.370 4.742 4.350 0.037 0.000 0.284 79 T C 1.276 175.969 174.700 -0.011 0.000 1.004 79 T CA -0.278 61.815 62.100 -0.012 0.000 1.043 79 T CB 1.272 70.134 68.868 -0.010 0.000 1.013 79 T HN 0.382 nan 8.240 nan 0.000 0.518 80 V N 2.416 122.323 119.914 -0.013 0.000 2.343 80 V HA -0.007 4.136 4.120 0.037 0.000 0.247 80 V C 2.930 179.021 176.094 -0.005 0.000 1.051 80 V CA 2.295 64.588 62.300 -0.011 0.000 1.036 80 V CB -1.576 30.238 31.823 -0.014 0.000 0.654 80 V HN 1.119 nan 8.190 nan 0.000 0.451 81 G N -0.290 108.507 108.800 -0.005 0.000 2.440 81 G HA2 -0.273 3.709 3.960 0.037 0.000 0.218 81 G HA3 -0.273 3.709 3.960 0.037 0.000 0.218 81 G C 1.259 176.158 174.900 -0.001 0.000 1.154 81 G CA 1.121 46.220 45.100 -0.002 0.000 0.767 81 G HN 0.493 nan 8.290 nan 0.000 0.552 82 D N 0.831 121.229 120.400 -0.003 0.000 2.117 82 D HA 0.008 4.670 4.640 0.037 0.000 0.198 82 D C 2.833 179.133 176.300 -0.001 0.000 0.982 82 D CA 1.129 55.128 54.000 -0.002 0.000 0.828 82 D CB -0.438 40.360 40.800 -0.003 0.000 0.967 82 D HN 0.293 nan 8.370 nan 0.000 0.464 83 A N 0.637 123.455 122.820 -0.002 0.000 1.902 83 A HA -0.136 4.206 4.320 0.037 0.000 0.217 83 A C 2.387 179.973 177.584 0.003 0.000 1.181 83 A CA 0.942 52.979 52.037 -0.000 0.000 0.623 83 A CB -0.798 18.201 19.000 -0.003 0.000 0.818 83 A HN 0.200 nan 8.150 nan 0.000 0.443 84 L N -0.793 120.432 121.223 0.003 0.000 1.994 84 L HA -0.223 4.139 4.340 0.037 0.000 0.208 84 L C 2.620 179.494 176.870 0.006 0.000 1.071 84 L CA 1.919 56.763 54.840 0.006 0.000 0.745 84 L CB -0.413 41.650 42.059 0.007 0.000 0.892 84 L HN 0.334 nan 8.230 nan 0.000 0.431 85 K N -0.344 120.059 120.400 0.004 0.000 2.152 85 K HA -0.229 4.113 4.320 0.037 0.000 0.206 85 K C 1.911 178.513 176.600 0.004 0.000 1.048 85 K CA 1.436 57.725 56.287 0.004 0.000 0.933 85 K CB -0.067 32.434 32.500 0.002 0.000 0.721 85 K HN 0.421 nan 8.250 nan 0.000 0.447 86 Q N -0.835 118.967 119.800 0.004 0.000 2.403 86 Q HA 0.085 4.447 4.340 0.037 0.000 0.203 86 Q C 0.524 176.527 176.000 0.006 0.000 0.932 86 Q CA 0.348 56.153 55.803 0.004 0.000 0.945 86 Q CB 0.897 29.637 28.738 0.003 0.000 1.045 86 Q HN 0.464 nan 8.270 nan 0.000 0.511 87 G N 1.744 110.549 108.800 0.007 0.000 2.221 87 G HA2 -0.325 3.657 3.960 0.037 0.000 0.265 87 G HA3 -0.325 3.657 3.960 0.037 0.000 0.265 87 G C 0.547 175.453 174.900 0.010 0.000 1.041 87 G CA 0.603 45.709 45.100 0.009 0.000 0.807 87 G HN 0.319 nan 8.290 nan 0.000 0.502 88 K N -0.972 119.433 120.400 0.009 0.000 2.400 88 K HA 0.329 4.672 4.320 0.037 0.000 0.194 88 K C 0.947 177.555 176.600 0.012 0.000 1.033 88 K CA 0.461 56.754 56.287 0.009 0.000 1.021 88 K CB 0.405 32.909 32.500 0.006 0.000 0.808 88 K HN 0.555 nan 8.250 nan 0.000 0.505 89 I N 1.062 121.641 120.570 0.015 0.000 2.433 89 I HA 0.177 4.369 4.170 0.037 0.000 0.292 89 I C -0.534 175.598 176.117 0.025 0.000 1.001 89 I CA -0.789 60.523 61.300 0.020 0.000 1.119 89 I CB 1.877 39.889 38.000 0.019 0.000 1.289 89 I HN -0.023 nan 8.210 nan 0.000 0.438 90 E N 7.390 127.608 120.200 0.030 0.000 2.166 90 E HA 0.650 5.022 4.350 0.037 0.000 0.275 90 E C -1.673 174.952 176.600 0.042 0.000 0.941 90 E CA -0.554 55.865 56.400 0.032 0.000 0.784 90 E CB 1.473 31.191 29.700 0.030 0.000 1.115 90 E HN 0.530 nan 8.360 nan 0.000 0.399 91 L N 2.773 124.020 121.223 0.041 0.000 2.354 91 L HA 0.578 4.940 4.340 0.037 0.000 0.264 91 L C -0.488 176.405 176.870 0.039 0.000 1.008 91 L CA -0.827 54.042 54.840 0.049 0.000 0.819 91 L CB 2.161 44.251 42.059 0.052 0.000 1.339 91 L HN 0.661 nan 8.230 nan 0.000 0.420 92 S N 0.014 115.737 115.700 0.039 0.000 2.579 92 S HA 0.976 5.468 4.470 0.037 0.000 0.272 92 S C -0.287 174.323 174.600 0.017 0.000 1.141 92 S CA -0.029 58.186 58.200 0.026 0.000 0.843 92 S CB 2.368 65.582 63.200 0.023 0.000 1.122 92 S HN 1.302 nan 8.310 nan 0.000 0.468 93 G N 1.383 110.187 108.800 0.006 0.000 2.501 93 G HA2 0.000 3.982 3.960 0.037 0.000 0.213 93 G HA3 0.000 3.982 3.960 0.037 0.000 0.213 93 G C -1.239 173.654 174.900 -0.013 0.000 1.158 93 G CA 0.003 45.097 45.100 -0.011 0.000 1.079 93 G HN 1.060 nan 8.290 nan 0.000 0.586 94 D N 1.817 122.197 120.400 -0.033 0.000 2.336 94 D HA 0.628 5.290 4.640 0.037 0.000 0.249 94 D C 1.420 177.720 176.300 -0.000 0.000 1.213 94 D CA 0.842 54.827 54.000 -0.026 0.000 0.870 94 D CB 0.960 41.727 40.800 -0.056 0.000 1.076 94 D HN 0.942 nan 8.370 nan 0.000 0.483 95 A N 3.944 126.770 122.820 0.011 0.000 1.972 95 A HA -0.196 4.146 4.320 0.037 0.000 0.219 95 A C 1.803 179.406 177.584 0.032 0.000 1.169 95 A CA 1.612 53.664 52.037 0.025 0.000 0.635 95 A CB -0.295 18.716 19.000 0.019 0.000 0.810 95 A HN 0.652 nan 8.150 nan 0.000 0.446 96 D N -0.156 120.258 120.400 0.024 0.000 2.097 96 D HA -0.122 4.540 4.640 0.037 0.000 0.195 96 D C 1.797 178.126 176.300 0.050 0.000 0.989 96 D CA 1.275 55.292 54.000 0.029 0.000 0.827 96 D CB -0.235 40.576 40.800 0.018 0.000 0.966 96 D HN 0.384 nan 8.370 nan 0.000 0.456 97 L N -0.090 121.164 121.223 0.051 0.000 2.093 97 L HA -0.050 4.312 4.340 0.037 0.000 0.208 97 L C 2.536 179.531 176.870 0.207 0.000 1.085 97 L CA 0.990 55.895 54.840 0.108 0.000 0.755 97 L CB -0.392 41.675 42.059 0.013 0.000 0.904 97 L HN 0.096 nan 8.230 nan 0.000 0.435 98 A N -0.074 122.843 122.820 0.162 0.000 1.877 98 A HA -0.218 4.124 4.320 0.037 0.000 0.216 98 A C 2.484 180.133 177.584 0.108 0.000 1.186 98 A CA 1.810 53.955 52.037 0.179 0.000 0.620 98 A CB -0.730 18.342 19.000 0.121 0.000 0.822 98 A HN 0.422 nan 8.150 nan 0.000 0.443 99 A N -0.441 122.424 122.820 0.074 0.000 1.933 99 A HA -0.140 4.202 4.320 0.037 0.000 0.218 99 A C 2.104 179.713 177.584 0.041 0.000 1.175 99 A CA 1.848 53.913 52.037 0.046 0.000 0.628 99 A CB -0.383 18.638 19.000 0.034 0.000 0.814 99 A HN 0.548 nan 8.150 nan 0.000 0.444 100 K N -0.944 119.491 120.400 0.057 0.000 2.097 100 K HA -0.041 4.301 4.320 0.037 0.000 0.205 100 K C 1.862 178.480 176.600 0.030 0.000 1.050 100 K CA 1.121 57.436 56.287 0.047 0.000 0.938 100 K CB -0.294 32.244 32.500 0.063 0.000 0.718 100 K HN 0.370 nan 8.250 nan 0.000 0.442 101 L N 1.165 122.413 121.223 0.041 0.000 2.012 101 L HA -0.170 4.192 4.340 0.037 0.000 0.210 101 L C 2.168 179.006 176.870 -0.053 0.000 1.073 101 L CA 1.895 56.704 54.840 -0.053 0.000 0.748 101 L CB -0.697 41.286 42.059 -0.127 0.000 0.891 101 L HN 0.145 nan 8.230 nan 0.000 0.431 102 A N -1.007 121.802 122.820 -0.018 0.000 1.978 102 A HA -0.290 4.052 4.320 0.037 0.000 0.220 102 A C 2.308 179.880 177.584 -0.020 0.000 1.170 102 A CA 1.832 53.857 52.037 -0.019 0.000 0.636 102 A CB -0.734 18.266 19.000 -0.001 0.000 0.810 102 A HN 0.652 nan 8.150 nan 0.000 0.448 103 E N -0.023 120.170 120.200 -0.013 0.000 2.150 103 E HA -0.132 4.240 4.350 0.037 0.000 0.193 103 E C 1.695 178.282 176.600 -0.022 0.000 0.985 103 E CA 1.689 58.081 56.400 -0.012 0.000 0.814 103 E CB -0.092 29.606 29.700 -0.003 0.000 0.752 103 E HN 0.583 nan 8.360 nan 0.000 0.466 104 V N -1.285 118.609 119.914 -0.033 0.000 3.590 104 V HA 0.229 4.371 4.120 0.037 0.000 0.265 104 V C 1.273 177.335 176.094 -0.052 0.000 1.239 104 V CA -0.204 62.072 62.300 -0.040 0.000 1.117 104 V CB -0.321 31.477 31.823 -0.043 0.000 0.818 104 V HN 0.028 nan 8.190 nan 0.000 0.451 105 I N 0.000 120.534 120.570 -0.061 0.000 2.984 105 I HA 0.000 4.192 4.170 0.037 0.000 0.288 105 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 105 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494