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 1a9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIHGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.896 120.709 119.800 0.023 0.000 2.333 2 Q HA 0.662 5.001 4.340 -0.000 0.000 0.268 2 Q C -1.096 174.917 176.000 0.022 0.000 1.007 2 Q CA -0.664 55.151 55.803 0.020 0.000 0.810 2 Q CB 1.153 29.906 28.738 0.025 0.000 1.264 2 Q HN 0.398 nan 8.270 nan 0.000 0.452 3 I N 3.627 124.204 120.570 0.012 0.000 2.377 3 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 3 I C 0.219 176.336 176.117 0.001 0.000 0.987 3 I CA -0.760 60.547 61.300 0.012 0.000 1.185 3 I CB 1.877 39.876 38.000 -0.002 0.000 1.341 3 I HN 0.669 nan 8.210 nan 0.000 0.455 4 T N 3.694 118.260 114.554 0.020 0.000 2.922 4 T HA 0.343 4.693 4.350 -0.000 0.000 0.285 4 T C 0.574 175.232 174.700 -0.070 0.000 1.005 4 T CA -0.808 61.276 62.100 -0.026 0.000 1.061 4 T CB 1.794 70.721 68.868 0.099 0.000 1.007 4 T HN 0.244 nan 8.240 nan 0.000 0.502 5 L N 0.669 121.756 121.223 -0.227 0.000 2.611 5 L HA 0.301 4.641 4.340 -0.000 0.000 0.229 5 L C 1.532 178.310 176.870 -0.153 0.000 1.137 5 L CA -0.137 54.584 54.840 -0.197 0.000 0.901 5 L CB -1.755 40.161 42.059 -0.238 0.000 1.098 5 L HN 0.802 nan 8.230 nan 0.000 0.456 6 W N 0.638 121.933 121.300 -0.009 0.000 2.331 6 W HA -0.164 4.496 4.660 -0.000 0.000 0.291 6 W C 1.399 177.912 176.519 -0.010 0.000 1.214 6 W CA 0.519 57.859 57.345 -0.009 0.000 1.228 6 W CB 0.066 29.523 29.460 -0.006 0.000 1.135 6 W HN 0.232 nan 8.180 nan 0.000 0.537 7 Q N -0.123 119.797 119.800 0.199 0.000 2.495 7 Q HA 0.433 4.773 4.340 -0.000 0.000 0.283 7 Q C -0.499 175.532 176.000 0.052 0.000 1.097 7 Q CA -1.208 54.661 55.803 0.110 0.000 0.836 7 Q CB 0.708 29.503 28.738 0.096 0.000 1.426 7 Q HN 0.009 nan 8.270 nan 0.000 0.459 8 R N 1.949 122.468 120.500 0.032 0.000 2.484 8 R HA 0.121 4.461 4.340 -0.000 0.000 0.293 8 R C -1.825 174.480 176.300 0.008 0.000 1.023 8 R CA -1.032 55.074 56.100 0.010 0.000 1.037 8 R CB -0.106 30.197 30.300 0.006 0.000 0.951 8 R HN 0.337 nan 8.270 nan 0.000 0.418 9 P HA 0.011 nan 4.420 nan 0.000 0.252 9 P C -0.658 176.638 177.300 -0.008 0.000 1.694 9 P CA 0.300 63.396 63.100 -0.006 0.000 1.163 9 P CB 0.067 31.756 31.700 -0.019 0.000 1.934 10 L N 2.378 123.600 121.223 -0.001 0.000 2.326 10 L HA 0.486 4.825 4.340 -0.000 0.000 0.278 10 L C 0.684 177.552 176.870 -0.004 0.000 1.092 10 L CA -0.509 54.329 54.840 -0.004 0.000 0.810 10 L CB 1.619 43.678 42.059 -0.000 0.000 1.153 10 L HN 0.066 nan 8.230 nan 0.000 0.439 11 V N 1.781 121.691 119.914 -0.008 0.000 3.141 11 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 11 V C -0.456 175.634 176.094 -0.006 0.000 1.157 11 V CA -0.286 62.009 62.300 -0.008 0.000 1.041 11 V CB 2.966 34.779 31.823 -0.017 0.000 1.071 11 V HN 0.785 nan 8.190 nan 0.000 0.441 12 T N 5.270 119.822 114.554 -0.002 0.000 2.794 12 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 12 T C -0.371 174.328 174.700 -0.001 0.000 0.987 12 T CA -0.051 62.048 62.100 -0.002 0.000 0.993 12 T CB 0.762 69.632 68.868 0.002 0.000 0.939 12 T HN 0.718 nan 8.240 nan 0.000 0.449 13 I N -0.277 120.290 120.570 -0.005 0.000 2.846 13 I HA 0.778 4.948 4.170 -0.000 0.000 0.307 13 I C -0.729 175.385 176.117 -0.005 0.000 1.053 13 I CA -1.247 60.050 61.300 -0.005 0.000 1.050 13 I CB 2.220 40.213 38.000 -0.011 0.000 1.239 13 I HN 0.361 nan 8.210 nan 0.000 0.439 14 K N 4.386 124.784 120.400 -0.003 0.000 2.413 14 K HA 0.668 4.988 4.320 -0.000 0.000 0.257 14 K C -1.750 174.844 176.600 -0.011 0.000 0.946 14 K CA -0.658 55.626 56.287 -0.006 0.000 0.823 14 K CB 1.972 34.472 32.500 -0.000 0.000 1.109 14 K HN 0.742 nan 8.250 nan 0.000 0.427 15 I N 2.463 123.021 120.570 -0.020 0.000 2.569 15 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 15 I C 0.371 176.465 176.117 -0.037 0.000 1.088 15 I CA 0.369 61.651 61.300 -0.031 0.000 1.047 15 I CB 1.974 39.949 38.000 -0.042 0.000 1.237 15 I HN 0.796 nan 8.210 nan 0.000 0.421 16 G N 4.682 113.459 108.800 -0.038 0.000 2.283 16 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.280 16 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.280 16 G C 1.174 176.059 174.900 -0.025 0.000 1.029 16 G CA 0.666 45.743 45.100 -0.038 0.000 0.840 16 G HN 2.295 nan 8.290 nan 0.000 0.505 17 G N -2.058 106.731 108.800 -0.017 0.000 2.205 17 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 17 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 17 G C 0.301 175.194 174.900 -0.012 0.000 0.980 17 G CA 1.188 46.281 45.100 -0.012 0.000 0.632 17 G HN 1.125 nan 8.290 nan 0.000 0.533 18 Q N -0.638 119.151 119.800 -0.017 0.000 2.245 18 Q HA 0.707 5.046 4.340 -0.000 0.000 0.256 18 Q C -0.536 175.455 176.000 -0.015 0.000 0.942 18 Q CA -0.846 54.947 55.803 -0.017 0.000 0.896 18 Q CB 1.659 30.383 28.738 -0.023 0.000 1.272 18 Q HN 0.185 nan 8.270 nan 0.000 0.442 19 L N 3.100 124.317 121.223 -0.011 0.000 2.275 19 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 19 L C -0.390 176.474 176.870 -0.011 0.000 1.046 19 L CA 0.018 54.853 54.840 -0.009 0.000 0.805 19 L CB 0.702 42.758 42.059 -0.005 0.000 1.193 19 L HN 0.381 nan 8.230 nan 0.000 0.426 20 K N 2.506 122.899 120.400 -0.012 0.000 2.378 20 K HA 0.579 4.899 4.320 -0.000 0.000 0.244 20 K C -0.924 175.669 176.600 -0.011 0.000 1.039 20 K CA -0.783 55.496 56.287 -0.014 0.000 0.863 20 K CB 1.848 34.336 32.500 -0.019 0.000 1.326 20 K HN 0.387 nan 8.250 nan 0.000 0.460 21 E N 0.101 120.294 120.200 -0.011 0.000 2.199 21 E HA 0.654 5.004 4.350 -0.000 0.000 0.269 21 E C -1.382 175.210 176.600 -0.013 0.000 0.899 21 E CA -0.746 55.648 56.400 -0.010 0.000 0.772 21 E CB 2.124 31.820 29.700 -0.007 0.000 1.155 21 E HN 0.621 nan 8.360 nan 0.000 0.408 22 A N 3.698 126.510 122.820 -0.014 0.000 2.539 22 A HA 0.482 4.802 4.320 -0.000 0.000 0.296 22 A C -1.458 176.116 177.584 -0.017 0.000 1.073 22 A CA -0.677 51.350 52.037 -0.017 0.000 0.700 22 A CB 1.242 20.231 19.000 -0.020 0.000 1.296 22 A HN 0.609 nan 8.150 nan 0.000 0.405 23 L N 2.158 123.369 121.223 -0.020 0.000 2.290 23 L HA 0.294 4.634 4.340 -0.000 0.000 0.284 23 L C -0.970 175.885 176.870 -0.026 0.000 1.078 23 L CA -0.848 53.979 54.840 -0.021 0.000 0.815 23 L CB 0.870 42.915 42.059 -0.022 0.000 1.162 23 L HN 0.592 nan 8.230 nan 0.000 0.435 24 L N 4.945 126.152 121.223 -0.027 0.000 2.407 24 L HA 0.195 4.535 4.340 -0.000 0.000 0.282 24 L C -0.025 176.825 176.870 -0.033 0.000 1.110 24 L CA 0.349 55.170 54.840 -0.032 0.000 0.863 24 L CB -0.002 42.037 42.059 -0.034 0.000 1.207 24 L HN 0.449 nan 8.230 nan 0.000 0.454 25 D N 1.398 121.777 120.400 -0.034 0.000 2.453 25 D HA 0.158 4.798 4.640 -0.000 0.000 0.238 25 D C 1.183 177.461 176.300 -0.037 0.000 1.088 25 D CA -0.196 53.782 54.000 -0.037 0.000 0.854 25 D CB 1.278 42.056 40.800 -0.038 0.000 1.076 25 D HN 0.591 nan 8.370 nan 0.000 0.533 26 T N -0.126 114.405 114.554 -0.038 0.000 3.118 26 T HA 0.081 4.431 4.350 -0.000 0.000 0.260 26 T C 1.599 176.276 174.700 -0.037 0.000 1.139 26 T CA 0.528 62.608 62.100 -0.034 0.000 1.085 26 T CB 0.152 69.002 68.868 -0.030 0.000 0.934 26 T HN 0.295 nan 8.240 nan 0.000 0.518 27 G N 0.573 109.347 108.800 -0.044 0.000 2.939 27 G HA2 0.503 4.463 3.960 -0.000 0.000 0.210 27 G HA3 0.503 4.463 3.960 -0.000 0.000 0.210 27 G C 0.517 175.383 174.900 -0.057 0.000 1.160 27 G CA 0.025 45.096 45.100 -0.049 0.000 0.770 27 G HN 0.783 nan 8.290 nan 0.000 0.543 28 A N 0.525 123.314 122.820 -0.053 0.000 2.289 28 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 28 A C 0.727 178.281 177.584 -0.050 0.000 1.208 28 A CA -0.383 51.620 52.037 -0.058 0.000 0.845 28 A CB 0.725 19.694 19.000 -0.052 0.000 1.125 28 A HN 0.038 nan 8.150 nan 0.000 0.517 29 D N 0.889 121.254 120.400 -0.058 0.000 2.117 29 D HA -0.047 4.592 4.640 -0.000 0.000 0.197 29 D C 0.248 176.530 176.300 -0.029 0.000 0.987 29 D CA 1.648 55.622 54.000 -0.043 0.000 0.829 29 D CB 0.270 41.039 40.800 -0.051 0.000 0.961 29 D HN 0.664 nan 8.370 nan 0.000 0.460 30 D N -1.277 119.104 120.400 -0.033 0.000 2.654 30 D HA 0.288 4.927 4.640 -0.000 0.000 0.255 30 D C -0.496 175.793 176.300 -0.020 0.000 1.101 30 D CA -0.376 53.613 54.000 -0.019 0.000 1.116 30 D CB 1.283 42.076 40.800 -0.012 0.000 1.348 30 D HN -0.269 nan 8.370 nan 0.000 0.609 31 T N 0.543 115.091 114.554 -0.009 0.000 2.770 31 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 31 T C -0.651 174.046 174.700 -0.006 0.000 0.988 31 T CA -0.546 61.548 62.100 -0.010 0.000 0.957 31 T CB 1.033 69.897 68.868 -0.006 0.000 0.930 31 T HN 0.172 nan 8.240 nan 0.000 0.443 32 V N 6.661 126.567 119.914 -0.014 0.000 2.483 32 V HA 0.665 4.785 4.120 -0.000 0.000 0.297 32 V C -1.199 174.884 176.094 -0.018 0.000 1.027 32 V CA -0.793 61.499 62.300 -0.012 0.000 0.855 32 V CB 0.844 32.657 31.823 -0.017 0.000 0.995 32 V HN 0.779 nan 8.190 nan 0.000 0.424 33 L N 5.816 127.028 121.223 -0.018 0.000 2.334 33 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 33 L C 0.591 177.444 176.870 -0.028 0.000 1.020 33 L CA -0.762 54.063 54.840 -0.026 0.000 0.812 33 L CB 1.721 43.759 42.059 -0.035 0.000 1.264 33 L HN 0.835 nan 8.230 nan 0.000 0.439 34 E N 0.576 120.759 120.200 -0.028 0.000 2.442 34 E HA -0.044 4.306 4.350 -0.000 0.000 0.260 34 E C -0.413 176.168 176.600 -0.033 0.000 1.148 34 E CA -0.708 55.675 56.400 -0.027 0.000 0.976 34 E CB 0.511 30.197 29.700 -0.023 0.000 0.967 34 E HN 0.361 nan 8.360 nan 0.000 0.454 35 E N 1.723 121.904 120.200 -0.032 0.000 2.606 35 E HA -0.013 4.337 4.350 -0.000 0.000 0.248 35 E C -0.474 176.105 176.600 -0.035 0.000 1.005 35 E CA 0.731 57.110 56.400 -0.036 0.000 0.946 35 E CB -0.057 29.624 29.700 -0.031 0.000 0.928 35 E HN 0.544 nan 8.360 nan 0.000 0.494 36 M N 1.165 120.739 119.600 -0.044 0.000 2.644 36 M HA 0.480 4.960 4.480 -0.000 0.000 0.273 36 M C -1.009 175.262 176.300 -0.048 0.000 1.253 36 M CA -0.898 54.375 55.300 -0.045 0.000 0.852 36 M CB 1.851 34.416 32.600 -0.057 0.000 1.708 36 M HN 0.176 nan 8.290 nan 0.000 0.471 37 S N 1.916 117.594 115.700 -0.037 0.000 2.416 37 S HA 0.689 5.159 4.470 -0.000 0.000 0.287 37 S C -0.829 173.739 174.600 -0.054 0.000 1.139 37 S CA -0.638 57.548 58.200 -0.023 0.000 1.058 37 S CB 0.503 63.701 63.200 -0.002 0.000 0.967 37 S HN 0.602 nan 8.310 nan 0.000 0.495 38 L N 4.372 125.545 121.223 -0.083 0.000 2.408 38 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 38 L C -2.369 174.466 176.870 -0.058 0.000 0.986 38 L CA -1.735 53.008 54.840 -0.161 0.000 0.820 38 L CB 1.773 43.575 42.059 -0.429 0.000 1.303 38 L HN 0.534 nan 8.230 nan 0.000 0.411 39 P HA 0.702 nan 4.420 nan 0.000 0.282 39 P C -0.380 177.003 177.300 0.137 0.000 1.249 39 P CA -0.091 63.053 63.100 0.075 0.000 0.806 39 P CB 1.623 33.348 31.700 0.042 0.000 0.984 40 G N 1.599 110.528 108.800 0.216 0.000 2.347 40 G HA2 0.085 4.044 3.960 -0.000 0.000 0.341 40 G HA3 0.085 4.044 3.960 -0.000 0.000 0.341 40 G C -1.234 173.857 174.900 0.318 0.000 1.287 40 G CA -1.032 44.221 45.100 0.256 0.000 0.984 40 G HN 0.672 nan 8.290 nan 0.000 0.526 41 R N -0.569 120.055 120.500 0.207 0.000 2.608 41 R HA 0.883 5.223 4.340 -0.000 0.000 0.255 41 R C -0.041 176.257 176.300 -0.003 0.000 1.086 41 R CA -0.260 55.839 56.100 -0.001 0.000 1.125 41 R CB 1.203 31.460 30.300 -0.072 0.000 1.193 41 R HN 1.062 nan 8.270 nan 0.000 0.553 42 W N -0.905 120.252 121.300 -0.237 0.000 3.298 42 W HA 0.394 5.054 4.660 0.000 0.000 0.302 42 W C -1.941 174.430 176.519 -0.247 0.000 1.255 42 W CA -1.140 55.946 57.345 -0.431 0.000 1.196 42 W CB 0.666 29.522 29.460 -1.008 0.000 1.364 42 W HN 0.599 nan 8.180 nan 0.000 0.566 43 K N 1.140 121.684 120.400 0.239 0.000 2.378 43 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 43 K C -3.043 173.741 176.600 0.306 0.000 0.931 43 K CA -1.776 54.637 56.287 0.209 0.000 0.794 43 K CB 2.628 35.155 32.500 0.045 0.000 1.181 43 K HN -0.084 nan 8.250 nan 0.000 0.425 44 P HA 0.156 nan 4.420 nan 0.000 0.272 44 P C -1.151 176.205 177.300 0.094 0.000 1.223 44 P CA -0.532 62.673 63.100 0.175 0.000 0.784 44 P CB 0.697 32.510 31.700 0.187 0.000 0.923 45 K N 1.334 121.770 120.400 0.060 0.000 2.522 45 K HA 0.647 4.967 4.320 -0.000 0.000 0.275 45 K C -1.530 175.109 176.600 0.065 0.000 1.006 45 K CA -0.815 55.508 56.287 0.060 0.000 0.890 45 K CB 1.936 34.468 32.500 0.053 0.000 1.475 45 K HN 0.400 nan 8.250 nan 0.000 0.441 46 M N 3.451 123.107 119.600 0.093 0.000 2.457 46 M HA 0.524 5.004 4.480 -0.000 0.000 0.300 46 M C -1.285 175.131 176.300 0.193 0.000 1.141 46 M CA -0.773 54.612 55.300 0.142 0.000 0.901 46 M CB 1.746 34.438 32.600 0.152 0.000 1.687 46 M HN 0.628 nan 8.290 nan 0.000 0.449 47 I N -0.514 120.179 120.570 0.205 0.000 3.191 47 I HA 0.667 4.837 4.170 -0.000 0.000 0.313 47 I C -1.301 174.866 176.117 0.083 0.000 1.193 47 I CA -0.816 60.562 61.300 0.130 0.000 0.968 47 I CB 2.515 40.513 38.000 -0.003 0.000 1.262 47 I HN 0.731 nan 8.210 nan 0.000 0.456 48 H N 0.296 119.234 119.070 -0.220 0.000 2.985 48 H HA 0.877 5.433 4.556 -0.000 0.000 0.360 48 H C -1.205 173.938 175.328 -0.308 0.000 1.221 48 H CA -0.730 55.022 56.048 -0.494 0.000 1.121 48 H CB 1.813 30.779 29.762 -1.326 0.000 1.854 48 H HN 0.973 nan 8.280 nan 0.000 0.551 49 G N 0.057 108.752 108.800 -0.174 0.000 3.085 49 G HA2 0.331 4.290 3.960 -0.000 0.000 0.264 49 G HA3 0.331 4.290 3.960 -0.000 0.000 0.264 49 G C 0.550 175.406 174.900 -0.073 0.000 1.206 49 G CA -0.592 44.428 45.100 -0.134 0.000 0.809 49 G HN 0.549 nan 8.290 nan 0.000 0.592 50 I N 0.831 121.367 120.570 -0.057 0.000 2.226 50 I HA -0.083 4.086 4.170 -0.000 0.000 0.245 50 I C 2.777 178.872 176.117 -0.036 0.000 1.100 50 I CA 1.725 63.002 61.300 -0.039 0.000 1.374 50 I CB -0.076 37.904 38.000 -0.033 0.000 1.057 50 I HN 0.549 nan 8.210 nan 0.000 0.413 51 G N -0.381 108.396 108.800 -0.038 0.000 2.403 51 G HA2 0.252 4.212 3.960 -0.000 0.000 0.216 51 G HA3 0.252 4.212 3.960 -0.000 0.000 0.216 51 G C 0.769 175.656 174.900 -0.023 0.000 1.154 51 G CA 0.829 45.915 45.100 -0.024 0.000 0.784 51 G HN 0.607 nan 8.290 nan 0.000 0.538 52 G N -1.415 107.346 108.800 -0.066 0.000 2.347 52 G HA2 0.276 4.235 3.960 -0.000 0.000 0.224 52 G HA3 0.276 4.235 3.960 -0.000 0.000 0.224 52 G C -1.368 173.416 174.900 -0.193 0.000 1.318 52 G CA -0.936 44.111 45.100 -0.088 0.000 1.016 52 G HN 0.143 nan 8.290 nan 0.000 0.469 53 F N 1.416 121.400 119.950 0.057 0.000 2.408 53 F HA 0.737 5.264 4.527 -0.000 0.000 0.344 53 F C 0.954 176.780 175.800 0.042 0.000 1.112 53 F CA -0.503 57.540 58.000 0.072 0.000 1.096 53 F CB 1.600 40.625 39.000 0.042 0.000 1.129 53 F HN 0.567 nan 8.300 nan 0.000 0.486 54 I N 0.057 120.734 120.570 0.179 0.000 2.689 54 I HA 0.597 4.767 4.170 -0.000 0.000 0.299 54 I C -0.905 175.270 176.117 0.098 0.000 1.059 54 I CA -1.172 60.191 61.300 0.105 0.000 1.055 54 I CB 1.902 39.928 38.000 0.043 0.000 1.243 54 I HN 0.201 nan 8.210 nan 0.000 0.425 55 K N 4.657 125.093 120.400 0.061 0.000 2.227 55 K HA 0.564 4.884 4.320 -0.000 0.000 0.280 55 K C -0.683 175.915 176.600 -0.005 0.000 1.041 55 K CA -0.358 55.951 56.287 0.037 0.000 0.905 55 K CB 1.778 34.292 32.500 0.025 0.000 1.068 55 K HN 0.660 nan 8.250 nan 0.000 0.470 56 V N 0.768 120.674 119.914 -0.014 0.000 2.914 56 V HA 0.595 4.715 4.120 -0.000 0.000 0.314 56 V C -0.212 175.813 176.094 -0.115 0.000 1.084 56 V CA -1.337 60.929 62.300 -0.056 0.000 0.963 56 V CB 2.008 33.820 31.823 -0.020 0.000 1.025 56 V HN 0.598 nan 8.190 nan 0.000 0.432 57 R N 2.185 122.553 120.500 -0.220 0.000 2.205 57 R HA 0.404 4.744 4.340 -0.000 0.000 0.342 57 R C -0.336 175.838 176.300 -0.209 0.000 1.058 57 R CA -0.334 55.507 56.100 -0.432 0.000 0.904 57 R CB 1.149 30.895 30.300 -0.925 0.000 1.089 57 R HN 0.896 nan 8.270 nan 0.000 0.471 58 Q N 3.215 122.957 119.800 -0.097 0.000 2.286 58 Q HA 0.135 4.475 4.340 -0.000 0.000 0.257 58 Q C -1.361 174.612 176.000 -0.044 0.000 0.941 58 Q CA -0.063 55.742 55.803 0.004 0.000 0.912 58 Q CB 0.617 29.382 28.738 0.044 0.000 1.192 58 Q HN 0.515 nan 8.270 nan 0.000 0.410 59 Y N 2.481 122.835 120.300 0.090 0.000 2.391 59 Y HA 0.317 4.867 4.550 -0.000 0.000 0.341 59 Y C -0.849 175.091 175.900 0.066 0.000 0.965 59 Y CA -0.891 57.271 58.100 0.103 0.000 1.067 59 Y CB 2.047 40.556 38.460 0.081 0.000 1.199 59 Y HN 0.691 nan 8.280 nan 0.000 0.450 60 D N 0.965 121.492 120.400 0.211 0.000 2.326 60 D HA 0.366 5.005 4.640 -0.000 0.000 0.248 60 D C -0.899 175.465 176.300 0.106 0.000 1.001 60 D CA -0.650 53.426 54.000 0.127 0.000 0.961 60 D CB 0.919 41.771 40.800 0.087 0.000 1.183 60 D HN 0.439 nan 8.370 nan 0.000 0.502 61 Q N -0.027 119.816 119.800 0.072 0.000 2.423 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.332 61 Q C -0.839 175.192 176.000 0.052 0.000 1.355 61 Q CA 0.460 56.295 55.803 0.054 0.000 0.947 61 Q CB -0.940 27.826 28.738 0.047 0.000 1.189 61 Q HN 0.321 nan 8.270 nan 0.000 0.418 62 I N 0.830 121.429 120.570 0.049 0.000 2.392 62 I HA 0.304 4.473 4.170 -0.000 0.000 0.295 62 I C 0.218 176.345 176.117 0.017 0.000 0.985 62 I CA -1.032 60.286 61.300 0.029 0.000 1.221 62 I CB 1.242 39.253 38.000 0.018 0.000 1.366 62 I HN 0.221 nan 8.210 nan 0.000 0.467 63 L N 7.802 129.031 121.223 0.009 0.000 2.276 63 L HA 0.504 4.844 4.340 -0.000 0.000 0.286 63 L C -0.604 176.267 176.870 0.001 0.000 1.061 63 L CA 0.317 55.162 54.840 0.009 0.000 0.807 63 L CB 0.300 42.365 42.059 0.010 0.000 1.177 63 L HN 0.275 nan 8.230 nan 0.000 0.429 64 I N 4.354 124.927 120.570 0.005 0.000 2.608 64 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 64 I C -0.507 175.618 176.117 0.013 0.000 1.049 64 I CA -0.556 60.744 61.300 0.001 0.000 1.063 64 I CB 1.990 39.989 38.000 -0.002 0.000 1.248 64 I HN 0.620 nan 8.210 nan 0.000 0.424 65 E N 6.184 126.392 120.200 0.014 0.000 2.114 65 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 65 E C -0.943 175.673 176.600 0.027 0.000 0.896 65 E CA -0.404 56.014 56.400 0.030 0.000 0.750 65 E CB 2.161 31.878 29.700 0.028 0.000 1.121 65 E HN 0.411 nan 8.360 nan 0.000 0.413 66 I N 1.833 122.423 120.570 0.033 0.000 2.339 66 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 66 I C 0.318 176.450 176.117 0.024 0.000 0.994 66 I CA -0.937 60.365 61.300 0.004 0.000 1.191 66 I CB 1.480 39.456 38.000 -0.039 0.000 1.343 66 I HN 0.676 nan 8.210 nan 0.000 0.458 67 C N 6.309 125.626 119.300 0.028 0.000 3.267 67 C HA -0.186 4.274 4.460 -0.000 0.000 0.260 67 C C 1.693 176.822 174.990 0.231 0.000 1.396 67 C CA 1.163 60.221 59.018 0.067 0.000 2.176 67 C CB -2.428 25.316 27.740 0.006 0.000 1.417 67 C HN 1.299 nan 8.230 nan 0.000 0.517 68 G N 0.029 108.943 108.800 0.189 0.000 2.284 68 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.247 68 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.247 68 G C -0.278 174.715 174.900 0.156 0.000 1.012 68 G CA 0.632 45.832 45.100 0.165 0.000 0.618 68 G HN 0.930 nan 8.290 nan 0.000 0.521 69 H N 1.334 120.404 119.070 0.000 0.000 2.517 69 H HA 0.651 5.207 4.556 -0.000 0.000 0.317 69 H C 0.518 175.846 175.328 -0.000 0.000 1.080 69 H CA -0.425 55.623 56.048 0.000 0.000 1.301 69 H CB 0.977 30.739 29.762 0.001 0.000 1.425 69 H HN 0.324 nan 8.280 nan 0.000 0.471 70 K N 1.476 121.939 120.400 0.105 0.000 2.168 70 K HA 0.731 5.051 4.320 -0.000 0.000 0.258 70 K C -0.383 176.253 176.600 0.060 0.000 1.010 70 K CA -0.594 55.730 56.287 0.061 0.000 0.929 70 K CB 1.053 33.573 32.500 0.034 0.000 0.998 70 K HN 0.734 nan 8.250 nan 0.000 0.479 71 A N 2.038 124.882 122.820 0.039 0.000 2.589 71 A HA 0.502 4.822 4.320 -0.000 0.000 0.296 71 A C -1.487 176.111 177.584 0.023 0.000 1.062 71 A CA -0.814 51.242 52.037 0.032 0.000 0.686 71 A CB 1.027 20.043 19.000 0.027 0.000 1.282 71 A HN 0.453 nan 8.150 nan 0.000 0.404 72 I N 1.178 121.761 120.570 0.022 0.000 2.441 72 I HA 0.814 4.984 4.170 -0.000 0.000 0.295 72 I C 0.683 176.814 176.117 0.023 0.000 0.994 72 I CA 0.053 61.367 61.300 0.022 0.000 1.144 72 I CB 0.914 38.928 38.000 0.023 0.000 1.314 72 I HN 1.112 nan 8.210 nan 0.000 0.445 73 G N 3.747 112.564 108.800 0.027 0.000 2.349 73 G HA2 0.351 4.311 3.960 -0.000 0.000 0.294 73 G HA3 0.351 4.311 3.960 -0.000 0.000 0.294 73 G C -1.302 173.624 174.900 0.043 0.000 1.380 73 G CA -0.558 44.560 45.100 0.030 0.000 0.811 73 G HN 0.412 nan 8.290 nan 0.000 0.519 74 T N 0.010 114.593 114.554 0.048 0.000 2.897 74 T HA 0.546 4.896 4.350 -0.000 0.000 0.294 74 T C -0.210 174.528 174.700 0.064 0.000 1.004 74 T CA -0.136 62.005 62.100 0.069 0.000 1.106 74 T CB 1.584 70.489 68.868 0.063 0.000 0.949 74 T HN 0.563 nan 8.240 nan 0.000 0.520 75 V N 4.174 124.145 119.914 0.096 0.000 2.588 75 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 75 V C -0.509 175.663 176.094 0.129 0.000 1.042 75 V CA -0.862 61.484 62.300 0.076 0.000 0.877 75 V CB 1.766 33.611 31.823 0.036 0.000 0.996 75 V HN 0.698 nan 8.190 nan 0.000 0.425 76 L N 5.235 126.505 121.223 0.078 0.000 2.307 76 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 76 L C -0.691 176.210 176.870 0.052 0.000 1.023 76 L CA -0.824 54.061 54.840 0.075 0.000 0.810 76 L CB 1.888 43.966 42.059 0.031 0.000 1.231 76 L HN 0.314 nan 8.230 nan 0.000 0.423 77 V N 2.352 122.304 119.914 0.064 0.000 2.384 77 V HA 0.911 5.031 4.120 -0.000 0.000 0.287 77 V C 0.422 176.493 176.094 -0.039 0.000 1.020 77 V CA -0.178 62.130 62.300 0.013 0.000 0.850 77 V CB 1.172 33.018 31.823 0.038 0.000 0.987 77 V HN 0.996 nan 8.190 nan 0.000 0.436 78 G N 4.992 113.770 108.800 -0.037 0.000 2.490 78 G HA2 0.464 4.424 3.960 -0.000 0.000 0.308 78 G HA3 0.464 4.424 3.960 -0.000 0.000 0.308 78 G C -2.941 171.940 174.900 -0.031 0.000 1.286 78 G CA -0.502 44.572 45.100 -0.044 0.000 0.825 78 G HN 0.372 nan 8.290 nan 0.000 0.479 79 P HA 0.132 nan 4.420 nan 0.000 0.261 79 P C 0.355 177.646 177.300 -0.015 0.000 1.650 79 P CA 0.408 63.498 63.100 -0.017 0.000 0.846 79 P CB -0.393 31.300 31.700 -0.010 0.000 1.758 80 T N 1.050 115.593 114.554 -0.019 0.000 2.869 80 T HA 0.240 4.589 4.350 -0.000 0.000 0.295 80 T C -1.342 173.346 174.700 -0.018 0.000 0.987 80 T CA -1.597 60.491 62.100 -0.020 0.000 1.109 80 T CB 0.671 69.525 68.868 -0.023 0.000 0.932 80 T HN -0.037 nan 8.240 nan 0.000 0.518 81 P HA 0.045 nan 4.420 nan 0.000 0.217 81 P C -0.467 176.824 177.300 -0.016 0.000 1.150 81 P CA 0.590 63.681 63.100 -0.015 0.000 0.832 81 P CB 0.166 31.857 31.700 -0.015 0.000 0.787 82 V N -1.391 118.512 119.914 -0.018 0.000 2.962 82 V HA 0.304 4.424 4.120 -0.000 0.000 0.313 82 V C -0.258 175.824 176.094 -0.021 0.000 1.099 82 V CA -1.293 60.996 62.300 -0.018 0.000 0.971 82 V CB 1.887 33.699 31.823 -0.018 0.000 1.028 82 V HN -0.141 nan 8.190 nan 0.000 0.430 83 N N 2.216 120.904 118.700 -0.020 0.000 2.483 83 N HA 0.456 5.195 4.740 -0.000 0.000 0.264 83 N C -0.880 174.616 175.510 -0.023 0.000 1.197 83 N CA 0.217 53.254 53.050 -0.022 0.000 0.927 83 N CB 1.351 39.825 38.487 -0.021 0.000 1.065 83 N HN 0.576 nan 8.380 nan 0.000 0.461 84 I N 2.821 123.376 120.570 -0.024 0.000 2.465 84 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 84 I C -0.290 175.812 176.117 -0.025 0.000 1.014 84 I CA -0.749 60.535 61.300 -0.026 0.000 1.093 84 I CB 1.882 39.864 38.000 -0.030 0.000 1.267 84 I HN 0.173 nan 8.210 nan 0.000 0.431 85 I N 5.476 126.030 120.570 -0.026 0.000 2.306 85 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 85 I C 0.851 176.952 176.117 -0.027 0.000 1.036 85 I CA -0.022 61.263 61.300 -0.026 0.000 1.221 85 I CB 0.437 38.420 38.000 -0.029 0.000 1.385 85 I HN 0.603 nan 8.210 nan 0.000 0.472 86 G N 5.345 114.130 108.800 -0.024 0.000 2.557 86 G HA2 0.291 4.251 3.960 -0.000 0.000 0.292 86 G HA3 0.291 4.251 3.960 -0.000 0.000 0.292 86 G C 0.919 175.806 174.900 -0.023 0.000 1.237 86 G CA -0.516 44.569 45.100 -0.026 0.000 0.978 86 G HN 0.567 nan 8.290 nan 0.000 0.498 87 R N 0.113 120.599 120.500 -0.023 0.000 2.170 87 R HA -0.153 4.186 4.340 -0.000 0.000 0.242 87 R C 2.354 178.647 176.300 -0.012 0.000 1.145 87 R CA 1.446 57.535 56.100 -0.018 0.000 0.984 87 R CB -0.104 30.186 30.300 -0.017 0.000 0.869 87 R HN 0.724 nan 8.270 nan 0.000 0.455 88 N N 0.492 119.186 118.700 -0.010 0.000 2.364 88 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 88 N C 1.227 176.736 175.510 -0.002 0.000 1.022 88 N CA 1.319 54.367 53.050 -0.003 0.000 0.883 88 N CB 0.006 38.495 38.487 0.002 0.000 0.965 88 N HN 0.164 nan 8.380 nan 0.000 0.438 89 L N -0.038 121.181 121.223 -0.008 0.000 2.642 89 L HA 0.350 4.690 4.340 -0.000 0.000 0.233 89 L C 2.279 179.138 176.870 -0.019 0.000 1.077 89 L CA 0.177 55.011 54.840 -0.009 0.000 0.879 89 L CB -0.412 41.641 42.059 -0.010 0.000 1.151 89 L HN 0.004 nan 8.230 nan 0.000 0.495 90 L N -0.417 120.791 121.223 -0.024 0.000 2.131 90 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 90 L C 2.434 179.288 176.870 -0.026 0.000 1.092 90 L CA 1.780 56.600 54.840 -0.033 0.000 0.759 90 L CB -0.960 41.081 42.059 -0.030 0.000 0.903 90 L HN 0.396 nan 8.230 nan 0.000 0.435 91 T N -3.454 111.091 114.554 -0.014 0.000 2.746 91 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 91 T C 1.848 176.547 174.700 -0.001 0.000 1.039 91 T CA 0.758 62.855 62.100 -0.006 0.000 1.142 91 T CB -0.257 68.610 68.868 -0.001 0.000 0.866 91 T HN 0.229 nan 8.240 nan 0.000 0.444 92 Q N 1.518 121.319 119.800 0.001 0.000 2.124 92 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 92 Q C 2.389 178.402 176.000 0.022 0.000 0.977 92 Q CA 1.221 57.032 55.803 0.012 0.000 0.850 92 Q CB -0.520 28.226 28.738 0.014 0.000 0.901 92 Q HN 0.900 nan 8.270 nan 0.000 0.429 93 I N -3.726 116.841 120.570 -0.003 0.000 3.855 93 I HA 0.394 4.563 4.170 -0.000 0.000 0.327 93 I C 0.741 176.847 176.117 -0.018 0.000 1.359 93 I CA 0.436 61.726 61.300 -0.016 0.000 1.142 93 I CB -0.182 37.716 38.000 -0.171 0.000 1.041 93 I HN 0.115 nan 8.210 nan 0.000 0.403 94 G N 1.324 110.126 108.800 0.002 0.000 2.221 94 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 94 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 94 G C 0.228 175.121 174.900 -0.012 0.000 1.041 94 G CA 0.148 45.252 45.100 0.007 0.000 0.807 94 G HN 0.620 nan 8.290 nan 0.000 0.502 95 C N 1.724 121.005 119.300 -0.030 0.000 2.593 95 C HA 0.796 5.256 4.460 -0.000 0.000 0.409 95 C C 1.212 176.194 174.990 -0.013 0.000 1.304 95 C CA 0.720 59.719 59.018 -0.031 0.000 2.007 95 C CB -0.301 27.410 27.740 -0.048 0.000 2.614 95 C HN 1.026 nan 8.230 nan 0.000 0.585 96 T N 4.335 118.885 114.554 -0.006 0.000 2.901 96 T HA 0.628 4.977 4.350 -0.000 0.000 0.293 96 T C -0.999 173.712 174.700 0.018 0.000 1.084 96 T CA -0.892 61.211 62.100 0.005 0.000 1.008 96 T CB 1.335 70.204 68.868 0.002 0.000 1.170 96 T HN 0.430 nan 8.240 nan 0.000 0.509 97 L N 2.515 123.764 121.223 0.042 0.000 2.287 97 L HA 0.565 4.905 4.340 -0.000 0.000 0.287 97 L C -0.721 176.223 176.870 0.125 0.000 1.022 97 L CA -0.599 54.296 54.840 0.091 0.000 0.814 97 L CB 0.759 42.892 42.059 0.124 0.000 1.217 97 L HN 0.713 nan 8.230 nan 0.000 0.420 98 N N 5.381 124.163 118.700 0.137 0.000 2.258 98 N HA 0.690 5.430 4.740 -0.000 0.000 0.299 98 N C -1.076 174.556 175.510 0.204 0.000 1.047 98 N CA -0.163 52.932 53.050 0.075 0.000 0.814 98 N CB 2.602 41.095 38.487 0.011 0.000 1.413 98 N HN 0.461 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574