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 1q5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRVTITLDD DLLETLDSLS QRRGYNNRSE AIRDILRSAL AQEATQXHGT DATA SEQUENCE QGFAVLSYVY EXXXXXXXXX XXXXXXXHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 Q N 1.330 121.126 119.800 -0.006 0.000 2.495 2 Q HA 0.752 5.008 4.340 -0.140 0.000 0.283 2 Q C -0.567 175.429 176.000 -0.007 0.000 1.097 2 Q CA -1.058 54.741 55.803 -0.006 0.000 0.836 2 Q CB 3.007 31.742 28.738 -0.005 0.000 1.426 2 Q HN 0.489 nan 8.270 nan 0.000 0.459 3 R N 0.341 120.837 120.500 -0.006 0.000 2.494 3 R HA 0.585 4.841 4.340 -0.140 0.000 0.305 3 R C -1.317 174.978 176.300 -0.007 0.000 0.959 3 R CA -0.547 55.548 56.100 -0.008 0.000 0.864 3 R CB 1.699 31.995 30.300 -0.006 0.000 1.159 3 R HN 0.270 nan 8.270 nan 0.000 0.446 4 V N 2.099 122.008 119.914 -0.009 0.000 2.487 4 V HA 0.352 4.388 4.120 -0.140 0.000 0.298 4 V C -0.214 175.875 176.094 -0.009 0.000 1.028 4 V CA -0.787 61.508 62.300 -0.008 0.000 0.860 4 V CB 2.056 33.874 31.823 -0.010 0.000 0.991 4 V HN 0.746 nan 8.190 nan 0.000 0.427 5 T N 6.409 120.959 114.554 -0.007 0.000 2.756 5 T HA 0.687 4.953 4.350 -0.140 0.000 0.290 5 T C -0.295 174.402 174.700 -0.005 0.000 0.985 5 T CA -0.029 62.068 62.100 -0.006 0.000 0.955 5 T CB 0.483 69.348 68.868 -0.004 0.000 0.930 5 T HN 0.414 nan 8.240 nan 0.000 0.451 6 I N 2.478 123.044 120.570 -0.006 0.000 2.474 6 I HA 0.327 4.412 4.170 -0.140 0.000 0.294 6 I C 0.357 176.472 176.117 -0.004 0.000 1.005 6 I CA -0.813 60.484 61.300 -0.005 0.000 1.113 6 I CB 2.063 40.059 38.000 -0.007 0.000 1.289 6 I HN 0.429 nan 8.210 nan 0.000 0.436 7 T N 7.122 121.675 114.554 -0.002 0.000 2.771 7 T HA 0.618 4.884 4.350 -0.140 0.000 0.291 7 T C -0.264 174.436 174.700 -0.000 0.000 0.954 7 T CA -0.245 61.855 62.100 -0.001 0.000 1.045 7 T CB 0.390 69.258 68.868 -0.000 0.000 0.917 7 T HN 0.262 nan 8.240 nan 0.000 0.484 8 L N 3.461 124.685 121.223 0.000 0.000 2.401 8 L HA 0.452 4.707 4.340 -0.140 0.000 0.266 8 L C 0.232 177.103 176.870 0.003 0.000 0.991 8 L CA -1.301 53.540 54.840 0.001 0.000 0.818 8 L CB 1.946 44.006 42.059 0.000 0.000 1.321 8 L HN 0.677 nan 8.230 nan 0.000 0.413 9 D N 0.498 120.901 120.400 0.004 0.000 2.399 9 D HA -0.045 4.511 4.640 -0.140 0.000 0.241 9 D C -0.042 176.262 176.300 0.006 0.000 1.133 9 D CA -0.300 53.703 54.000 0.005 0.000 0.890 9 D CB 1.461 42.264 40.800 0.006 0.000 1.201 9 D HN 0.470 nan 8.370 nan 0.000 0.432 10 D N 1.689 122.093 120.400 0.006 0.000 2.133 10 D HA -0.205 4.351 4.640 -0.140 0.000 0.195 10 D C 1.805 178.109 176.300 0.008 0.000 0.997 10 D CA 2.205 56.209 54.000 0.006 0.000 0.840 10 D CB -0.704 40.099 40.800 0.006 0.000 0.947 10 D HN 0.813 nan 8.370 nan 0.000 0.452 11 D N 1.179 121.583 120.400 0.008 0.000 2.117 11 D HA -0.073 4.482 4.640 -0.140 0.000 0.198 11 D C 2.221 178.527 176.300 0.010 0.000 0.982 11 D CA 1.036 55.041 54.000 0.009 0.000 0.828 11 D CB -0.712 40.093 40.800 0.009 0.000 0.967 11 D HN 0.202 nan 8.370 nan 0.000 0.464 12 L N -0.547 120.682 121.223 0.010 0.000 2.017 12 L HA -0.058 4.198 4.340 -0.140 0.000 0.208 12 L C 2.666 179.544 176.870 0.013 0.000 1.073 12 L CA 1.151 55.998 54.840 0.012 0.000 0.745 12 L CB -0.199 41.866 42.059 0.010 0.000 0.894 12 L HN 0.310 nan 8.230 nan 0.000 0.432 13 L N -0.100 121.130 121.223 0.011 0.000 2.191 13 L HA -0.230 4.025 4.340 -0.140 0.000 0.212 13 L C 2.560 179.439 176.870 0.016 0.000 1.103 13 L CA 1.520 56.367 54.840 0.012 0.000 0.769 13 L CB -0.564 41.500 42.059 0.009 0.000 0.908 13 L HN 0.472 nan 8.230 nan 0.000 0.438 14 E N -0.060 120.149 120.200 0.014 0.000 2.072 14 E HA -0.198 4.067 4.350 -0.140 0.000 0.191 14 E C 1.898 178.509 176.600 0.019 0.000 0.985 14 E CA 1.804 58.213 56.400 0.015 0.000 0.801 14 E CB 0.105 29.812 29.700 0.012 0.000 0.750 14 E HN 0.378 nan 8.360 nan 0.000 0.452 15 T N 1.396 115.962 114.554 0.019 0.000 2.867 15 T HA -0.128 4.138 4.350 -0.140 0.000 0.268 15 T C 1.751 176.472 174.700 0.034 0.000 1.057 15 T CA 0.992 63.105 62.100 0.023 0.000 1.136 15 T CB -0.194 68.686 68.868 0.021 0.000 0.874 15 T HN 0.133 nan 8.240 nan 0.000 0.466 16 L N 1.651 122.896 121.223 0.036 0.000 2.056 16 L HA -0.028 4.228 4.340 -0.140 0.000 0.207 16 L C 1.781 178.691 176.870 0.067 0.000 1.078 16 L CA 1.816 56.688 54.840 0.052 0.000 0.749 16 L CB -0.638 41.440 42.059 0.033 0.000 0.901 16 L HN 0.019 nan 8.230 nan 0.000 0.433 17 D N -0.968 119.461 120.400 0.047 0.000 2.144 17 D HA -0.160 4.396 4.640 -0.140 0.000 0.199 17 D C 2.295 178.624 176.300 0.048 0.000 0.984 17 D CA 1.371 55.400 54.000 0.049 0.000 0.834 17 D CB -0.021 40.798 40.800 0.032 0.000 0.955 17 D HN 0.340 nan 8.370 nan 0.000 0.465 18 S N 0.128 115.850 115.700 0.036 0.000 2.356 18 S HA -0.112 4.274 4.470 -0.140 0.000 0.223 18 S C 1.806 176.422 174.600 0.026 0.000 1.032 18 S CA 0.360 58.575 58.200 0.025 0.000 1.005 18 S CB -0.205 63.005 63.200 0.017 0.000 0.867 18 S HN 0.137 nan 8.310 nan 0.000 0.449 19 L N 1.540 122.791 121.223 0.046 0.000 2.046 19 L HA -0.032 4.223 4.340 -0.140 0.000 0.208 19 L C 2.256 179.152 176.870 0.044 0.000 1.077 19 L CA 1.804 56.673 54.840 0.048 0.000 0.747 19 L CB -1.040 41.075 42.059 0.094 0.000 0.896 19 L HN 0.165 nan 8.230 nan 0.000 0.432 20 S N -0.862 114.922 115.700 0.140 0.000 2.383 20 S HA -0.281 4.105 4.470 -0.140 0.000 0.229 20 S C 1.868 176.481 174.600 0.022 0.000 1.030 20 S CA 1.476 59.790 58.200 0.189 0.000 1.002 20 S CB -0.314 63.022 63.200 0.226 0.000 0.829 20 S HN 0.535 nan 8.310 nan 0.000 0.467 21 Q N 1.357 121.165 119.800 0.014 0.000 2.020 21 Q HA 0.018 4.274 4.340 -0.140 0.000 0.202 21 Q C 2.125 178.094 176.000 -0.051 0.000 0.982 21 Q CA 1.562 57.358 55.803 -0.011 0.000 0.838 21 Q CB -0.213 28.524 28.738 -0.002 0.000 0.899 21 Q HN 0.418 nan 8.270 nan 0.000 0.423 22 R N -0.661 119.803 120.500 -0.060 0.000 2.159 22 R HA -0.065 4.190 4.340 -0.140 0.000 0.237 22 R C 2.127 178.342 176.300 -0.142 0.000 1.131 22 R CA 1.512 57.563 56.100 -0.082 0.000 0.982 22 R CB -0.065 30.195 30.300 -0.065 0.000 0.868 22 R HN 0.171 nan 8.270 nan 0.000 0.453 23 R N -1.537 118.816 120.500 -0.245 0.000 2.254 23 R HA 0.139 4.394 4.340 -0.140 0.000 0.193 23 R C 1.058 177.149 176.300 -0.349 0.000 0.929 23 R CA 0.651 56.507 56.100 -0.407 0.000 1.038 23 R CB 0.916 30.692 30.300 -0.874 0.000 1.009 23 R HN 0.395 nan 8.270 nan 0.000 0.512 24 G N 0.492 109.160 108.800 -0.220 0.000 2.176 24 G HA2 -0.291 3.585 3.960 -0.140 0.000 0.232 24 G HA3 -0.291 3.585 3.960 -0.140 0.000 0.232 24 G C -0.028 174.874 174.900 0.005 0.000 0.986 24 G CA -0.420 44.623 45.100 -0.094 0.000 0.643 24 G HN 0.359 nan 8.290 nan 0.000 0.522 25 Y N 1.456 121.757 120.300 0.000 0.000 2.852 25 Y HA -0.024 4.524 4.550 -0.003 0.000 0.343 25 Y C 1.918 177.819 175.900 0.001 0.000 1.280 25 Y CA 0.625 58.726 58.100 0.001 0.000 1.604 25 Y CB 0.070 38.530 38.460 0.001 0.000 1.216 25 Y HN 0.336 nan 8.280 nan 0.000 0.541 26 N N 2.470 121.269 118.700 0.165 0.000 2.166 26 N HA -0.191 4.465 4.740 -0.140 0.000 0.186 26 N C -0.362 175.188 175.510 0.067 0.000 1.019 26 N CA 1.306 54.408 53.050 0.087 0.000 0.856 26 N CB 0.004 38.527 38.487 0.060 0.000 0.993 26 N HN 0.661 nan 8.380 nan 0.000 0.426 27 N N -1.746 116.989 118.700 0.059 0.000 2.934 27 N HA 0.290 4.946 4.740 -0.140 0.000 0.253 27 N C -0.291 175.218 175.510 -0.002 0.000 1.466 27 N CA -0.853 52.214 53.050 0.028 0.000 0.858 27 N CB 1.119 39.611 38.487 0.009 0.000 1.459 27 N HN -0.293 nan 8.380 nan 0.000 0.532 28 R N -0.109 120.384 120.500 -0.012 0.000 2.083 28 R HA -0.104 4.152 4.340 -0.140 0.000 0.237 28 R C 1.469 177.715 176.300 -0.090 0.000 1.137 28 R CA 2.076 58.152 56.100 -0.040 0.000 0.951 28 R CB -0.662 29.625 30.300 -0.022 0.000 0.851 28 R HN 0.599 nan 8.270 nan 0.000 0.434 29 S N 0.773 116.432 115.700 -0.068 0.000 2.377 29 S HA -0.270 4.116 4.470 -0.140 0.000 0.224 29 S C 1.877 176.398 174.600 -0.131 0.000 1.042 29 S CA 1.790 59.943 58.200 -0.078 0.000 1.086 29 S CB -0.321 62.850 63.200 -0.048 0.000 0.995 29 S HN 0.456 nan 8.310 nan 0.000 0.428 30 E N 0.825 120.947 120.200 -0.130 0.000 2.171 30 E HA -0.196 4.069 4.350 -0.140 0.000 0.197 30 E C 2.003 178.317 176.600 -0.477 0.000 0.997 30 E CA 1.084 57.374 56.400 -0.184 0.000 0.810 30 E CB -0.242 29.416 29.700 -0.071 0.000 0.738 30 E HN 0.489 nan 8.360 nan 0.000 0.467 31 A N 0.959 123.421 122.820 -0.597 0.000 1.841 31 A HA -0.123 4.112 4.320 -0.140 0.000 0.214 31 A C 2.174 179.425 177.584 -0.554 0.000 1.195 31 A CA 1.338 52.748 52.037 -1.044 0.000 0.611 31 A CB -0.617 18.104 19.000 -0.465 0.000 0.835 31 A HN 0.313 nan 8.150 nan 0.000 0.443 32 I N -0.813 119.592 120.570 -0.276 0.000 2.179 32 I HA -0.264 3.821 4.170 -0.140 0.000 0.242 32 I C 2.665 178.697 176.117 -0.142 0.000 1.088 32 I CA 1.799 63.007 61.300 -0.153 0.000 1.357 32 I CB -0.282 37.662 38.000 -0.093 0.000 1.051 32 I HN 0.385 nan 8.210 nan 0.000 0.409 33 R N 0.916 121.326 120.500 -0.151 0.000 2.154 33 R HA -0.273 3.983 4.340 -0.140 0.000 0.248 33 R C 1.751 177.991 176.300 -0.100 0.000 1.155 33 R CA 2.328 58.363 56.100 -0.107 0.000 0.979 33 R CB -0.268 29.974 30.300 -0.097 0.000 0.869 33 R HN 0.380 nan 8.270 nan 0.000 0.452 34 D N -0.751 119.550 120.400 -0.166 0.000 2.201 34 D HA 0.020 4.575 4.640 -0.140 0.000 0.209 34 D C 1.803 178.090 176.300 -0.023 0.000 0.961 34 D CA 0.860 54.809 54.000 -0.084 0.000 0.861 34 D CB 0.122 40.869 40.800 -0.089 0.000 0.997 34 D HN 0.257 nan 8.370 nan 0.000 0.486 35 I N 0.127 120.669 120.570 -0.047 0.000 2.208 35 I HA -0.223 3.862 4.170 -0.140 0.000 0.245 35 I C 1.988 178.109 176.117 0.007 0.000 1.097 35 I CA 0.432 61.739 61.300 0.012 0.000 1.363 35 I CB -0.056 37.947 38.000 0.006 0.000 1.051 35 I HN 0.157 nan 8.210 nan 0.000 0.413 36 L N 0.579 121.793 121.223 -0.015 0.000 2.012 36 L HA -0.224 4.032 4.340 -0.140 0.000 0.210 36 L C 2.585 179.457 176.870 0.002 0.000 1.073 36 L CA 1.839 56.674 54.840 -0.008 0.000 0.748 36 L CB -0.829 41.218 42.059 -0.020 0.000 0.891 36 L HN 0.105 nan 8.230 nan 0.000 0.431 37 R N -1.506 118.994 120.500 -0.001 0.000 2.120 37 R HA -0.103 4.153 4.340 -0.140 0.000 0.234 37 R C 2.237 178.548 176.300 0.019 0.000 1.123 37 R CA 1.378 57.482 56.100 0.007 0.000 0.975 37 R CB -0.006 30.297 30.300 0.005 0.000 0.866 37 R HN 0.320 nan 8.270 nan 0.000 0.446 38 S N -0.343 115.372 115.700 0.026 0.000 2.414 38 S HA 0.016 4.402 4.470 -0.140 0.000 0.227 38 S C 1.789 176.410 174.600 0.035 0.000 1.022 38 S CA 0.778 59.000 58.200 0.036 0.000 0.958 38 S CB 0.239 63.469 63.200 0.049 0.000 0.797 38 S HN 0.504 nan 8.310 nan 0.000 0.493 39 A N 1.609 124.448 122.820 0.031 0.000 1.929 39 A HA 0.125 4.360 4.320 -0.140 0.000 0.216 39 A C 1.975 179.576 177.584 0.027 0.000 1.176 39 A CA 0.842 52.898 52.037 0.032 0.000 0.628 39 A CB -0.640 18.377 19.000 0.028 0.000 0.816 39 A HN 0.439 nan 8.150 nan 0.000 0.444 40 L N -0.763 120.473 121.223 0.021 0.000 2.265 40 L HA -0.168 4.088 4.340 -0.140 0.000 0.215 40 L C 2.936 179.819 176.870 0.022 0.000 1.117 40 L CA 0.794 55.645 54.840 0.019 0.000 0.782 40 L CB -0.527 41.540 42.059 0.014 0.000 0.914 40 L HN 0.468 nan 8.230 nan 0.000 0.441 41 A N -0.594 122.241 122.820 0.025 0.000 1.872 41 A HA -0.154 4.082 4.320 -0.140 0.000 0.214 41 A C 2.217 179.819 177.584 0.031 0.000 1.187 41 A CA 0.816 52.869 52.037 0.027 0.000 0.614 41 A CB -0.281 18.736 19.000 0.029 0.000 0.826 41 A HN 0.333 nan 8.150 nan 0.000 0.442 42 Q N -0.713 119.107 119.800 0.034 0.000 2.234 42 Q HA -0.186 4.069 4.340 -0.140 0.000 0.206 42 Q C 2.060 178.080 176.000 0.033 0.000 0.980 42 Q CA 1.923 57.749 55.803 0.037 0.000 0.869 42 Q CB -0.481 28.282 28.738 0.042 0.000 0.912 42 Q HN 0.895 nan 8.270 nan 0.000 0.436 43 E N 0.413 120.630 120.200 0.029 0.000 2.230 43 E HA 0.161 4.427 4.350 -0.140 0.000 0.192 43 E C 1.847 178.462 176.600 0.025 0.000 0.987 43 E CA 0.911 57.327 56.400 0.026 0.000 0.841 43 E CB -0.266 29.448 29.700 0.023 0.000 0.783 43 E HN 0.419 nan 8.360 nan 0.000 0.481 44 A N 0.033 122.868 122.820 0.025 0.000 2.021 44 A HA 0.382 4.618 4.320 -0.140 0.000 0.216 44 A C 2.240 179.840 177.584 0.027 0.000 1.163 44 A CA 1.604 53.656 52.037 0.024 0.000 0.676 44 A CB -0.388 18.625 19.000 0.021 0.000 0.818 44 A HN 0.637 nan 8.150 nan 0.000 0.453 45 T N 0.161 114.733 114.554 0.030 0.000 3.598 45 T HA 0.564 4.830 4.350 -0.140 0.000 0.343 45 T C 0.250 174.973 174.700 0.037 0.000 1.697 45 T CA 0.485 62.605 62.100 0.033 0.000 1.247 45 T CB -0.666 68.223 68.868 0.036 0.000 1.210 45 T HN 0.757 nan 8.240 nan 0.000 0.820 49 G N 2.604 111.188 108.800 -0.361 0.000 2.254 49 G HA2 -0.244 3.632 3.960 -0.140 0.000 0.225 49 G HA3 -0.244 3.632 3.960 -0.140 0.000 0.225 49 G C 0.011 174.837 174.900 -0.123 0.000 1.003 49 G CA 0.135 45.104 45.100 -0.218 0.000 0.622 49 G HN 0.818 nan 8.290 nan 0.000 0.507 50 T N 3.340 117.844 114.554 -0.082 0.000 2.780 50 T HA 0.597 4.863 4.350 -0.140 0.000 0.294 50 T C -0.002 174.670 174.700 -0.045 0.000 0.949 50 T CA -0.227 61.850 62.100 -0.039 0.000 1.074 50 T CB 1.831 70.696 68.868 -0.004 0.000 0.910 50 T HN 0.300 nan 8.240 nan 0.000 0.501 51 Q N 1.410 121.188 119.800 -0.037 0.000 2.214 51 Q HA 0.758 5.013 4.340 -0.140 0.000 0.251 51 Q C 0.428 176.425 176.000 -0.006 0.000 0.936 51 Q CA -0.443 55.334 55.803 -0.044 0.000 0.894 51 Q CB 2.126 30.835 28.738 -0.049 0.000 1.252 51 Q HN 1.002 nan 8.270 nan 0.000 0.448 52 G N 0.226 109.003 108.800 -0.037 0.000 2.336 52 G HA2 0.381 4.257 3.960 -0.140 0.000 0.286 52 G HA3 0.381 4.257 3.960 -0.140 0.000 0.286 52 G C -1.787 173.068 174.900 -0.074 0.000 1.269 52 G CA -0.797 44.341 45.100 0.064 0.000 0.873 52 G HN 0.342 nan 8.290 nan 0.000 0.494 53 F N 0.346 120.302 119.950 0.010 0.000 2.557 53 F HA 0.861 5.304 4.527 -0.139 0.000 0.336 53 F C 0.719 176.532 175.800 0.022 0.000 1.058 53 F CA 0.067 58.074 58.000 0.012 0.000 0.988 53 F CB 2.514 41.520 39.000 0.010 0.000 1.275 53 F HN 0.855 nan 8.300 nan 0.000 0.488 54 A N 0.381 123.319 122.820 0.197 0.000 2.594 54 A HA 0.755 4.991 4.320 -0.140 0.000 0.295 54 A C -2.078 175.586 177.584 0.133 0.000 1.071 54 A CA -0.664 51.453 52.037 0.134 0.000 0.685 54 A CB 1.490 20.546 19.000 0.093 0.000 1.285 54 A HN 0.443 nan 8.150 nan 0.000 0.405 55 V N 1.683 121.662 119.914 0.108 0.000 2.378 55 V HA 0.542 4.578 4.120 -0.140 0.000 0.288 55 V C -0.937 175.215 176.094 0.096 0.000 1.016 55 V CA -0.367 61.993 62.300 0.100 0.000 0.840 55 V CB 1.186 33.065 31.823 0.094 0.000 0.994 55 V HN 0.821 nan 8.190 nan 0.000 0.431 56 L N 6.241 127.526 121.223 0.103 0.000 2.298 56 L HA 0.811 5.067 4.340 -0.140 0.000 0.284 56 L C 0.093 177.014 176.870 0.086 0.000 1.013 56 L CA 0.324 55.241 54.840 0.129 0.000 0.824 56 L CB 1.655 43.829 42.059 0.192 0.000 1.221 56 L HN 0.738 nan 8.230 nan 0.000 0.418 57 S N 3.902 119.663 115.700 0.102 0.000 2.542 57 S HA 0.931 5.317 4.470 -0.140 0.000 0.293 57 S C -1.039 173.608 174.600 0.077 0.000 1.089 57 S CA -0.577 57.594 58.200 -0.048 0.000 0.961 57 S CB 1.688 64.876 63.200 -0.020 0.000 1.062 57 S HN 0.742 nan 8.310 nan 0.000 0.483 58 Y N -2.007 118.306 120.300 0.022 0.000 2.662 58 Y HA 0.675 5.141 4.550 -0.140 0.000 0.334 58 Y C -1.753 174.171 175.900 0.040 0.000 1.185 58 Y CA -1.544 56.582 58.100 0.044 0.000 1.074 58 Y CB 0.232 38.698 38.460 0.010 0.000 1.330 58 Y HN 0.515 nan 8.280 nan 0.000 0.458 59 V N 2.850 122.916 119.914 0.254 0.000 2.481 59 V HA 0.590 4.626 4.120 -0.140 0.000 0.286 59 V C -0.618 175.620 176.094 0.240 0.000 1.042 59 V CA -0.243 62.169 62.300 0.188 0.000 0.928 59 V CB 1.168 33.129 31.823 0.229 0.000 0.986 59 V HN 0.937 nan 8.190 nan 0.000 0.462 60 Y N 0.401 120.816 120.300 0.193 0.000 2.457 60 Y HA 0.895 5.360 4.550 -0.140 0.000 0.343 60 Y C -0.391 175.580 175.900 0.118 0.000 0.994 60 Y CA -0.906 57.299 58.100 0.176 0.000 1.031 60 Y CB 0.724 39.332 38.460 0.248 0.000 1.246 60 Y HN 0.933 nan 8.280 nan 0.000 0.449 79 H N 1.126 120.206 119.070 0.017 0.000 2.800 79 H HA 0.499 4.970 4.556 -0.140 0.000 0.291 79 H C -1.809 173.451 175.328 -0.113 0.000 1.076 79 H CA -0.120 55.912 56.048 -0.027 0.000 1.452 79 H CB 0.717 30.480 29.762 0.003 0.000 1.461 79 H HN 0.492 nan 8.280 nan 0.000 0.488 80 D N 6.213 126.441 120.400 -0.287 0.000 2.440 80 D HA 0.074 4.630 4.640 -0.140 0.000 0.252 80 D C 0.587 176.668 176.300 -0.365 0.000 1.180 80 D CA -0.558 53.181 54.000 -0.435 0.000 0.894 80 D CB 1.613 42.266 40.800 -0.247 0.000 1.111 80 D HN 0.444 nan 8.370 nan 0.000 0.544 81 L N 1.879 122.792 121.223 -0.516 0.000 2.672 81 L HA 0.056 4.312 4.340 -0.140 0.000 0.236 81 L C 1.295 177.991 176.870 -0.290 0.000 1.186 81 L CA 0.266 54.903 54.840 -0.338 0.000 0.977 81 L CB -1.847 40.028 42.059 -0.307 0.000 1.203 81 L HN 0.171 nan 8.230 nan 0.000 0.448 82 S N -0.814 114.725 115.700 -0.269 0.000 2.545 82 S HA 0.363 4.749 4.470 -0.140 0.000 0.275 82 S C 1.075 175.632 174.600 -0.073 0.000 1.299 82 S CA -0.537 57.580 58.200 -0.139 0.000 1.048 82 S CB 2.148 65.293 63.200 -0.092 0.000 0.938 82 S HN 0.029 nan 8.310 nan 0.000 0.496 83 V N 3.242 123.144 119.914 -0.021 0.000 2.788 83 V HA 0.570 4.605 4.120 -0.140 0.000 0.241 83 V C 0.980 177.093 176.094 0.031 0.000 1.083 83 V CA 0.967 63.279 62.300 0.020 0.000 1.103 83 V CB -0.512 31.366 31.823 0.092 0.000 0.800 83 V HN 1.190 nan 8.190 nan 0.000 0.476 84 A N -0.980 121.862 122.820 0.037 0.000 2.581 84 A HA 0.632 4.868 4.320 -0.140 0.000 0.294 84 A C -0.726 176.878 177.584 0.033 0.000 1.035 84 A CA -0.287 51.771 52.037 0.036 0.000 0.684 84 A CB 1.046 20.068 19.000 0.036 0.000 1.282 84 A HN 0.035 nan 8.150 nan 0.000 0.417 85 T N 1.240 115.815 114.554 0.034 0.000 2.876 85 T HA 0.634 4.900 4.350 -0.140 0.000 0.289 85 T C -1.092 173.601 174.700 -0.011 0.000 1.014 85 T CA -0.341 61.759 62.100 -0.000 0.000 0.986 85 T CB 1.400 70.292 68.868 0.040 0.000 1.021 85 T HN 1.074 nan 8.240 nan 0.000 0.458 86 L N 2.999 124.156 121.223 -0.110 0.000 2.341 86 L HA 0.620 4.876 4.340 -0.140 0.000 0.278 86 L C -1.325 175.398 176.870 -0.244 0.000 1.005 86 L CA -0.383 54.403 54.840 -0.090 0.000 0.818 86 L CB 1.189 43.202 42.059 -0.076 0.000 1.259 86 L HN 0.694 nan 8.230 nan 0.000 0.418 87 H N 3.168 122.172 119.070 -0.110 0.000 2.505 87 H HA 0.742 5.214 4.556 -0.139 0.000 0.338 87 H C -1.083 174.123 175.328 -0.204 0.000 1.057 87 H CA -0.421 55.529 56.048 -0.164 0.000 1.202 87 H CB 1.969 31.625 29.762 -0.176 0.000 1.466 87 H HN 0.396 nan 8.280 nan 0.000 0.499 88 V N 4.178 124.018 119.914 -0.123 0.000 2.577 88 V HA 0.117 4.153 4.120 -0.140 0.000 0.303 88 V C -0.475 175.544 176.094 -0.125 0.000 1.042 88 V CA -0.926 61.297 62.300 -0.128 0.000 0.872 88 V CB 1.481 33.265 31.823 -0.065 0.000 0.998 88 V HN 0.846 nan 8.190 nan 0.000 0.423 89 H N 5.912 125.003 119.070 0.035 0.000 2.944 89 H HA 0.255 4.727 4.556 -0.140 0.000 0.278 89 H C 1.021 176.363 175.328 0.024 0.000 1.083 89 H CA 0.096 56.162 56.048 0.030 0.000 1.479 89 H CB 0.984 30.762 29.762 0.028 0.000 1.486 89 H HN 0.705 nan 8.280 nan 0.000 0.493 90 I N 0.316 120.960 120.570 0.124 0.000 3.793 90 I HA 0.081 4.167 4.170 -0.140 0.000 0.315 90 I C -0.130 176.036 176.117 0.082 0.000 1.275 90 I CA -0.216 61.130 61.300 0.077 0.000 1.214 90 I CB -0.101 37.924 38.000 0.042 0.000 1.018 90 I HN 0.398 nan 8.210 nan 0.000 0.439 91 N N -1.479 117.286 118.700 0.107 0.000 3.856 91 N HA -0.052 4.604 4.740 -0.140 0.000 0.237 91 N C 0.359 175.933 175.510 0.108 0.000 1.351 91 N CA -0.495 52.615 53.050 0.100 0.000 0.805 91 N CB 0.372 38.911 38.487 0.087 0.000 1.487 91 N HN -0.036 nan 8.380 nan 0.000 0.431 92 H N -0.888 118.187 119.070 0.008 0.000 2.353 92 H HA -0.033 4.438 4.556 -0.141 0.000 0.298 92 H C 0.298 175.628 175.328 0.002 0.000 1.103 92 H CA 2.631 58.669 56.048 -0.017 0.000 1.293 92 H CB 0.095 29.848 29.762 -0.015 0.000 1.372 92 H HN 0.568 nan 8.280 nan 0.000 0.501 93 D N -0.536 119.867 120.400 0.006 0.000 2.324 93 D HA 0.003 4.559 4.640 -0.140 0.000 0.212 93 D C -0.164 176.147 176.300 0.018 0.000 0.984 93 D CA 0.357 54.337 54.000 -0.033 0.000 0.885 93 D CB 0.270 41.091 40.800 0.035 0.000 0.996 93 D HN 0.379 nan 8.370 nan 0.000 0.505 94 D N 0.163 120.600 120.400 0.061 0.000 2.181 94 D HA 0.223 4.779 4.640 -0.140 0.000 0.248 94 D C -0.588 175.782 176.300 0.117 0.000 1.020 94 D CA -0.266 53.785 54.000 0.086 0.000 0.891 94 D CB 2.569 43.421 40.800 0.087 0.000 1.187 94 D HN -0.068 nan 8.370 nan 0.000 0.443 95 C N 2.303 121.671 119.300 0.113 0.000 2.498 95 C HA 0.584 4.960 4.460 -0.140 0.000 0.316 95 C C -0.846 174.162 174.990 0.030 0.000 1.209 95 C CA -0.754 58.323 59.018 0.097 0.000 1.518 95 C CB 0.397 28.217 27.740 0.133 0.000 2.147 95 C HN 0.557 nan 8.230 nan 0.000 0.483 96 L N 4.838 126.040 121.223 -0.036 0.000 2.289 96 L HA 0.639 4.895 4.340 -0.140 0.000 0.285 96 L C -0.158 176.556 176.870 -0.259 0.000 1.049 96 L CA 0.593 55.364 54.840 -0.115 0.000 0.804 96 L CB 0.973 42.978 42.059 -0.090 0.000 1.195 96 L HN 0.803 nan 8.230 nan 0.000 0.428 97 E N 5.007 124.931 120.200 -0.460 0.000 2.176 97 E HA 0.529 4.794 4.350 -0.140 0.000 0.267 97 E C -1.455 174.752 176.600 -0.654 0.000 0.893 97 E CA -0.538 55.422 56.400 -0.733 0.000 0.761 97 E CB 1.238 30.382 29.700 -0.927 0.000 1.133 97 E HN 0.709 nan 8.360 nan 0.000 0.409 98 I N 3.730 124.029 120.570 -0.451 0.000 2.420 98 I HA 0.426 4.511 4.170 -0.140 0.000 0.282 98 I C -0.502 175.515 176.117 -0.168 0.000 1.019 98 I CA -0.630 60.515 61.300 -0.258 0.000 1.130 98 I CB 1.721 39.627 38.000 -0.158 0.000 1.262 98 I HN 0.480 nan 8.210 nan 0.000 0.454 99 A N 6.420 129.189 122.820 -0.085 0.000 2.276 99 A HA 0.698 4.934 4.320 -0.140 0.000 0.316 99 A C -0.372 177.253 177.584 0.068 0.000 1.229 99 A CA -0.481 51.570 52.037 0.023 0.000 0.851 99 A CB 0.978 20.059 19.000 0.135 0.000 1.165 99 A HN 0.442 nan 8.150 nan 0.000 0.513 100 V N 4.904 124.858 119.914 0.067 0.000 2.368 100 V HA 0.236 4.272 4.120 -0.140 0.000 0.266 100 V C 0.063 176.211 176.094 0.089 0.000 1.045 100 V CA 0.076 62.437 62.300 0.102 0.000 0.899 100 V CB 0.158 32.051 31.823 0.118 0.000 1.006 100 V HN 0.718 nan 8.190 nan 0.000 0.470 101 L N 4.868 126.141 121.223 0.083 0.000 2.360 101 L HA 0.712 4.968 4.340 -0.140 0.000 0.271 101 L C -0.092 176.708 176.870 -0.116 0.000 1.057 101 L CA -0.617 54.217 54.840 -0.009 0.000 0.803 101 L CB 1.442 43.523 42.059 0.037 0.000 1.207 101 L HN 0.545 nan 8.230 nan 0.000 0.445 102 K N 0.732 120.979 120.400 -0.256 0.000 2.502 102 K HA 0.744 4.980 4.320 -0.140 0.000 0.257 102 K C -0.531 175.869 176.600 -0.333 0.000 0.938 102 K CA 0.062 56.046 56.287 -0.504 0.000 0.819 102 K CB 2.422 34.457 32.500 -0.774 0.000 1.333 102 K HN 0.817 nan 8.250 nan 0.000 0.434 103 G N 2.253 110.864 108.800 -0.315 0.000 2.236 103 G HA2 -0.120 3.756 3.960 -0.140 0.000 0.231 103 G HA3 -0.120 3.756 3.960 -0.140 0.000 0.231 103 G C -1.587 173.237 174.900 -0.127 0.000 1.334 103 G CA -0.365 44.622 45.100 -0.188 0.000 1.137 103 G HN 0.771 nan 8.290 nan 0.000 0.482 104 D N 0.756 121.102 120.400 -0.091 0.000 2.401 104 D HA 0.387 4.943 4.640 -0.140 0.000 0.254 104 D C 2.063 178.353 176.300 -0.017 0.000 1.192 104 D CA -0.228 53.723 54.000 -0.083 0.000 0.885 104 D CB 0.402 41.125 40.800 -0.128 0.000 1.147 104 D HN 0.338 nan 8.370 nan 0.000 0.478 105 M N 3.314 122.910 119.600 -0.007 0.000 2.337 105 M HA -0.041 4.355 4.480 -0.140 0.000 0.261 105 M C 1.915 178.274 176.300 0.099 0.000 1.067 105 M CA 1.072 56.397 55.300 0.041 0.000 1.074 105 M CB -1.140 31.483 32.600 0.039 0.000 1.395 105 M HN 0.663 nan 8.290 nan 0.000 0.431 106 G N 0.311 109.199 108.800 0.147 0.000 2.404 106 G HA2 -0.165 3.711 3.960 -0.140 0.000 0.214 106 G HA3 -0.165 3.711 3.960 -0.140 0.000 0.214 106 G C 1.203 176.249 174.900 0.244 0.000 1.189 106 G CA 0.491 45.767 45.100 0.293 0.000 0.789 106 G HN 0.382 nan 8.290 nan 0.000 0.533 107 D N 0.398 120.931 120.400 0.222 0.000 2.178 107 D HA -0.082 4.473 4.640 -0.140 0.000 0.201 107 D C 2.727 179.186 176.300 0.264 0.000 0.980 107 D CA 0.629 54.763 54.000 0.224 0.000 0.842 107 D CB -0.109 40.788 40.800 0.161 0.000 0.948 107 D HN 0.178 nan 8.370 nan 0.000 0.472 108 V N 1.081 121.102 119.914 0.178 0.000 2.343 108 V HA -0.255 3.781 4.120 -0.140 0.000 0.247 108 V C 2.550 178.774 176.094 0.217 0.000 1.051 108 V CA 1.597 64.003 62.300 0.177 0.000 1.036 108 V CB -0.400 31.477 31.823 0.090 0.000 0.654 108 V HN 0.105 nan 8.190 nan 0.000 0.451 109 Q N -0.230 119.673 119.800 0.173 0.000 2.119 109 Q HA -0.217 4.039 4.340 -0.140 0.000 0.201 109 Q C 2.057 178.149 176.000 0.153 0.000 0.972 109 Q CA 2.157 58.039 55.803 0.132 0.000 0.847 109 Q CB -0.453 28.349 28.738 0.107 0.000 0.903 109 Q HN 0.812 nan 8.270 nan 0.000 0.433 110 H N -0.677 118.467 119.070 0.123 0.000 2.276 110 H HA -0.116 4.355 4.556 -0.140 0.000 0.301 110 H C 1.574 176.998 175.328 0.160 0.000 1.073 110 H CA 2.056 58.170 56.048 0.110 0.000 1.311 110 H CB -0.789 29.033 29.762 0.101 0.000 1.379 110 H HN 0.371 nan 8.280 nan 0.000 0.494 111 F N 0.790 120.796 119.950 0.094 0.000 2.115 111 F HA -0.323 4.119 4.527 -0.141 0.000 0.300 111 F C 2.449 178.214 175.800 -0.059 0.000 1.092 111 F CA 1.941 59.975 58.000 0.056 0.000 1.245 111 F CB -0.590 38.480 39.000 0.116 0.000 0.995 111 F HN 0.314 nan 8.300 nan 0.000 0.481 112 A N 0.102 122.887 122.820 -0.058 0.000 1.877 112 A HA -0.199 4.037 4.320 -0.140 0.000 0.216 112 A C 1.887 179.335 177.584 -0.226 0.000 1.186 112 A CA 1.952 53.888 52.037 -0.167 0.000 0.620 112 A CB -1.043 17.950 19.000 -0.012 0.000 0.822 112 A HN 0.474 nan 8.150 nan 0.000 0.443 113 D N 0.289 120.584 120.400 -0.175 0.000 2.117 113 D HA -0.122 4.433 4.640 -0.140 0.000 0.197 113 D C 1.408 177.556 176.300 -0.252 0.000 0.987 113 D CA 1.433 55.327 54.000 -0.177 0.000 0.829 113 D CB -0.495 40.230 40.800 -0.125 0.000 0.961 113 D HN 0.369 nan 8.370 nan 0.000 0.460 114 D N 0.040 120.228 120.400 -0.353 0.000 2.106 114 D HA -0.120 4.436 4.640 -0.140 0.000 0.191 114 D C 2.267 178.369 176.300 -0.331 0.000 0.997 114 D CA 0.553 54.352 54.000 -0.334 0.000 0.834 114 D CB -0.427 40.169 40.800 -0.339 0.000 0.956 114 D HN 0.032 nan 8.370 nan 0.000 0.448 115 V N 0.972 120.609 119.914 -0.462 0.000 2.287 115 V HA -0.222 3.814 4.120 -0.140 0.000 0.248 115 V C 2.460 178.287 176.094 -0.446 0.000 1.053 115 V CA 1.199 63.189 62.300 -0.516 0.000 1.027 115 V CB -0.344 31.059 31.823 -0.700 0.000 0.646 115 V HN 0.236 nan 8.190 nan 0.000 0.447 116 I N 0.155 120.512 120.570 -0.356 0.000 2.361 116 I HA -0.210 3.876 4.170 -0.140 0.000 0.251 116 I C 2.541 178.540 176.117 -0.195 0.000 1.133 116 I CA 1.269 62.412 61.300 -0.263 0.000 1.413 116 I CB -0.506 37.392 38.000 -0.170 0.000 1.073 116 I HN 0.302 nan 8.210 nan 0.000 0.424 117 A N 0.455 123.168 122.820 -0.179 0.000 1.897 117 A HA -0.070 4.166 4.320 -0.140 0.000 0.215 117 A C 1.795 179.303 177.584 -0.128 0.000 1.181 117 A CA 1.152 53.110 52.037 -0.131 0.000 0.620 117 A CB -1.049 17.883 19.000 -0.114 0.000 0.821 117 A HN 0.438 nan 8.150 nan 0.000 0.443 118 Q N -0.751 118.955 119.800 -0.156 0.000 2.375 118 Q HA 0.318 4.574 4.340 -0.140 0.000 0.344 118 Q C 0.498 176.432 176.000 -0.110 0.000 1.169 118 Q CA 0.940 56.662 55.803 -0.134 0.000 1.035 118 Q CB -1.016 27.620 28.738 -0.170 0.000 1.222 118 Q HN 1.432 nan 8.270 nan 0.000 0.412 119 R N 0.220 120.674 120.500 -0.077 0.000 2.643 119 R HA 0.578 4.833 4.340 -0.140 0.000 0.270 119 R C 1.928 178.197 176.300 -0.052 0.000 1.061 119 R CA 1.061 57.126 56.100 -0.057 0.000 1.107 119 R CB -0.251 30.026 30.300 -0.039 0.000 0.999 119 R HN 2.611 nan 8.270 nan 0.000 0.460 120 G N -0.279 108.496 108.800 -0.041 0.000 3.079 120 G HA2 -0.256 3.620 3.960 -0.140 0.000 0.214 120 G HA3 -0.256 3.620 3.960 -0.140 0.000 0.214 120 G C 0.502 175.388 174.900 -0.023 0.000 1.335 120 G CA 0.133 45.221 45.100 -0.021 0.000 0.822 120 G HN 1.538 nan 8.290 nan 0.000 0.545 121 V N 2.836 122.717 119.914 -0.056 0.000 2.583 121 V HA 0.373 4.409 4.120 -0.140 0.000 0.302 121 V C 0.901 176.955 176.094 -0.066 0.000 1.033 121 V CA 1.286 63.545 62.300 -0.068 0.000 1.194 121 V CB 0.220 31.904 31.823 -0.231 0.000 0.879 121 V HN 0.694 nan 8.190 nan 0.000 0.482 122 R N 3.042 123.528 120.500 -0.023 0.000 2.867 122 R HA 0.613 4.869 4.340 -0.140 0.000 0.268 122 R C 0.003 176.255 176.300 -0.081 0.000 1.014 122 R CA -1.077 54.920 56.100 -0.172 0.000 0.946 122 R CB 0.865 30.985 30.300 -0.300 0.000 1.208 122 R HN 0.751 nan 8.270 nan 0.000 0.477 123 H N -1.285 117.824 119.070 0.065 0.000 2.713 123 H HA -0.145 4.327 4.556 -0.139 0.000 0.311 123 H C 0.152 175.554 175.328 0.123 0.000 1.175 123 H CA 0.786 56.881 56.048 0.078 0.000 1.143 123 H CB -1.586 28.215 29.762 0.064 0.000 1.434 123 H HN 0.866 nan 8.280 nan 0.000 0.418 124 G N 0.027 108.928 108.800 0.168 0.000 2.442 124 G HA2 0.317 4.193 3.960 -0.140 0.000 0.249 124 G HA3 0.317 4.193 3.960 -0.140 0.000 0.249 124 G C -0.372 174.651 174.900 0.205 0.000 1.263 124 G CA 0.018 45.227 45.100 0.183 0.000 0.846 124 G HN 0.565 nan 8.290 nan 0.000 0.555 125 H N 0.831 119.967 119.070 0.110 0.000 2.954 125 H HA 0.541 5.014 4.556 -0.139 0.000 0.361 125 H C -1.606 173.769 175.328 0.079 0.000 1.122 125 H CA -0.846 55.249 56.048 0.078 0.000 1.217 125 H CB 1.865 31.667 29.762 0.067 0.000 1.776 125 H HN 0.518 nan 8.280 nan 0.000 0.533 126 L N 4.132 124.999 121.223 -0.592 0.000 2.349 126 L HA 0.435 4.691 4.340 -0.140 0.000 0.278 126 L C -1.100 175.498 176.870 -0.452 0.000 0.996 126 L CA -0.269 54.378 54.840 -0.322 0.000 0.825 126 L CB 1.673 43.644 42.059 -0.146 0.000 1.243 126 L HN 0.773 nan 8.230 nan 0.000 0.412 127 Q N 5.157 124.869 119.800 -0.146 0.000 2.368 127 Q HA 0.409 4.664 4.340 -0.140 0.000 0.263 127 Q C -1.349 174.674 176.000 0.040 0.000 1.009 127 Q CA -0.658 55.145 55.803 0.000 0.000 0.818 127 Q CB 1.093 29.930 28.738 0.164 0.000 1.239 127 Q HN 0.836 nan 8.270 nan 0.000 0.464 128 C N 4.118 123.438 119.300 0.034 0.000 2.539 128 C HA 0.441 4.817 4.460 -0.140 0.000 0.392 128 C C 0.312 175.349 174.990 0.078 0.000 1.269 128 C CA -0.477 58.576 59.018 0.059 0.000 2.250 128 C CB -0.183 27.584 27.740 0.046 0.000 2.584 128 C HN 0.802 nan 8.230 nan 0.000 0.589 129 L N 4.205 125.489 121.223 0.102 0.000 2.551 129 L HA 0.262 4.518 4.340 -0.140 0.000 0.248 129 L C -2.088 174.858 176.870 0.127 0.000 1.509 129 L CA -1.062 53.844 54.840 0.109 0.000 0.842 129 L CB 0.476 42.610 42.059 0.124 0.000 1.087 129 L HN 0.510 nan 8.230 nan 0.000 0.512 130 P HA 0.017 nan 4.420 nan 0.000 0.269 130 P C 0.090 177.442 177.300 0.086 0.000 1.217 130 P CA -0.136 63.012 63.100 0.080 0.000 0.783 130 P CB 0.524 32.256 31.700 0.053 0.000 0.898 131 K N 1.571 122.020 120.400 0.081 0.000 2.405 131 K HA -0.042 4.194 4.320 -0.140 0.000 0.276 131 K C 0.293 176.923 176.600 0.050 0.000 1.099 131 K CA 0.553 56.886 56.287 0.075 0.000 1.120 131 K CB -1.091 31.444 32.500 0.059 0.000 0.877 131 K HN 0.692 nan 8.250 nan 0.000 0.472 132 E N 0.000 120.227 120.200 0.044 0.000 2.725 132 E HA 0.000 4.266 4.350 -0.140 0.000 0.291 132 E CA 0.000 56.417 56.400 0.029 0.000 0.976 132 E CB 0.000 29.715 29.700 0.026 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440