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 2qnq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.571 120.382 119.800 0.019 0.000 2.331 2 Q HA 0.695 5.012 4.340 -0.039 0.000 0.267 2 Q C -1.152 174.863 176.000 0.025 0.000 1.006 2 Q CA -0.672 55.144 55.803 0.021 0.000 0.818 2 Q CB 1.166 29.922 28.738 0.031 0.000 1.276 2 Q HN 0.380 nan 8.270 nan 0.000 0.450 3 I N 3.861 124.441 120.570 0.017 0.000 2.410 3 I HA 0.268 4.414 4.170 -0.039 0.000 0.286 3 I C 0.387 176.513 176.117 0.015 0.000 1.009 3 I CA -0.738 60.574 61.300 0.019 0.000 1.111 3 I CB 1.867 39.868 38.000 0.001 0.000 1.262 3 I HN 0.695 nan 8.210 nan 0.000 0.443 4 T N 3.529 118.110 114.554 0.046 0.000 2.788 4 T HA 0.426 4.753 4.350 -0.039 0.000 0.287 4 T C 0.581 175.239 174.700 -0.070 0.000 1.007 4 T CA -0.522 61.590 62.100 0.021 0.000 1.005 4 T CB 1.241 70.238 68.868 0.214 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.621 120.432 121.223 -0.283 0.000 2.910 5 L HA 0.313 4.629 4.340 -0.039 0.000 0.252 5 L C 1.209 177.889 176.870 -0.316 0.000 1.195 5 L CA -0.532 54.138 54.840 -0.282 0.000 1.003 5 L CB -0.237 41.639 42.059 -0.306 0.000 1.328 5 L HN 0.757 nan 8.230 nan 0.000 0.540 6 W N 1.500 122.794 121.300 -0.010 0.000 2.364 6 W HA -0.123 4.511 4.660 -0.044 0.000 0.281 6 W C 1.300 177.813 176.519 -0.011 0.000 1.219 6 W CA 0.383 57.722 57.345 -0.010 0.000 1.220 6 W CB -0.029 29.427 29.460 -0.007 0.000 1.127 6 W HN 0.298 nan 8.180 nan 0.000 0.556 7 Q N -0.872 119.018 119.800 0.151 0.000 2.528 7 Q HA 0.495 4.812 4.340 -0.039 0.000 0.289 7 Q C -0.394 175.624 176.000 0.030 0.000 1.091 7 Q CA -1.220 54.635 55.803 0.086 0.000 0.797 7 Q CB 1.054 29.846 28.738 0.091 0.000 1.466 7 Q HN -0.102 nan 8.270 nan 0.000 0.436 8 R N 1.473 121.982 120.500 0.015 0.000 2.538 8 R HA 0.071 4.388 4.340 -0.039 0.000 0.282 8 R C -1.836 174.463 176.300 -0.002 0.000 1.009 8 R CA -0.877 55.221 56.100 -0.004 0.000 1.063 8 R CB -0.010 30.288 30.300 -0.004 0.000 0.945 8 R HN 0.481 nan 8.270 nan 0.000 0.414 9 P HA 0.049 nan 4.420 nan 0.000 0.230 9 P C -0.628 176.666 177.300 -0.010 0.000 1.791 9 P CA 0.208 63.301 63.100 -0.012 0.000 1.020 9 P CB 0.031 31.717 31.700 -0.025 0.000 1.977 10 L N 2.557 123.778 121.223 -0.003 0.000 2.290 10 L HA 0.358 4.674 4.340 -0.039 0.000 0.284 10 L C 1.006 177.876 176.870 -0.001 0.000 1.078 10 L CA -0.558 54.280 54.840 -0.003 0.000 0.815 10 L CB 1.261 43.320 42.059 -0.000 0.000 1.162 10 L HN 0.106 nan 8.230 nan 0.000 0.435 11 V N -0.324 119.588 119.914 -0.004 0.000 3.158 11 V HA 0.638 4.734 4.120 -0.039 0.000 0.311 11 V C -0.160 175.934 176.094 0.001 0.000 1.181 11 V CA -0.654 61.646 62.300 -0.001 0.000 1.054 11 V CB 2.041 33.861 31.823 -0.005 0.000 1.085 11 V HN 0.591 nan 8.190 nan 0.000 0.446 12 T N 3.238 117.796 114.554 0.005 0.000 2.795 12 T HA 0.724 5.051 4.350 -0.039 0.000 0.282 12 T C -0.113 174.592 174.700 0.008 0.000 0.980 12 T CA -0.050 62.053 62.100 0.006 0.000 1.012 12 T CB 0.602 69.475 68.868 0.008 0.000 0.936 12 T HN 0.894 nan 8.240 nan 0.000 0.457 13 I N 0.020 120.592 120.570 0.004 0.000 2.957 13 I HA 0.828 4.974 4.170 -0.039 0.000 0.310 13 I C -0.685 175.433 176.117 0.002 0.000 1.063 13 I CA -1.364 59.939 61.300 0.005 0.000 1.033 13 I CB 2.217 40.217 38.000 -0.000 0.000 1.230 13 I HN 0.374 nan 8.210 nan 0.000 0.447 14 K N 3.733 124.135 120.400 0.003 0.000 2.426 14 K HA 0.740 5.037 4.320 -0.039 0.000 0.254 14 K C -1.890 174.706 176.600 -0.007 0.000 0.936 14 K CA -0.616 55.670 56.287 -0.002 0.000 0.801 14 K CB 2.270 34.772 32.500 0.002 0.000 1.139 14 K HN 0.824 nan 8.250 nan 0.000 0.424 15 I N 2.843 123.404 120.570 -0.016 0.000 2.644 15 I HA 0.376 4.523 4.170 -0.039 0.000 0.291 15 I C 0.273 176.370 176.117 -0.032 0.000 1.180 15 I CA 0.044 61.330 61.300 -0.025 0.000 1.040 15 I CB 1.948 39.928 38.000 -0.034 0.000 1.255 15 I HN 0.877 nan 8.210 nan 0.000 0.422 16 G N 4.501 113.281 108.800 -0.032 0.000 2.258 16 G HA2 -0.140 3.796 3.960 -0.039 0.000 0.274 16 G HA3 -0.140 3.796 3.960 -0.039 0.000 0.274 16 G C 1.074 175.959 174.900 -0.024 0.000 1.021 16 G CA 0.623 45.703 45.100 -0.034 0.000 0.798 16 G HN 2.105 nan 8.290 nan 0.000 0.507 17 G N -3.565 105.224 108.800 -0.017 0.000 2.184 17 G HA2 0.275 4.212 3.960 -0.039 0.000 0.264 17 G HA3 0.275 4.212 3.960 -0.039 0.000 0.264 17 G C 0.461 175.353 174.900 -0.013 0.000 0.975 17 G CA 1.721 46.814 45.100 -0.013 0.000 0.642 17 G HN 2.296 nan 8.290 nan 0.000 0.536 18 Q N 0.041 119.830 119.800 -0.017 0.000 2.274 18 Q HA 0.850 5.166 4.340 -0.039 0.000 0.260 18 Q C 0.127 176.119 176.000 -0.014 0.000 0.974 18 Q CA -0.577 55.216 55.803 -0.017 0.000 0.876 18 Q CB 1.172 29.897 28.738 -0.022 0.000 1.297 18 Q HN 0.824 nan 8.270 nan 0.000 0.446 19 L N 1.512 122.728 121.223 -0.011 0.000 2.350 19 L HA 0.632 4.948 4.340 -0.039 0.000 0.275 19 L C 0.080 176.944 176.870 -0.011 0.000 1.099 19 L CA -0.490 54.346 54.840 -0.008 0.000 0.808 19 L CB 1.373 43.429 42.059 -0.004 0.000 1.149 19 L HN 0.764 nan 8.230 nan 0.000 0.442 20 K N 1.532 121.926 120.400 -0.010 0.000 2.512 20 K HA 0.355 4.651 4.320 -0.039 0.000 0.263 20 K C -1.309 175.285 176.600 -0.009 0.000 0.966 20 K CA -0.859 55.421 56.287 -0.012 0.000 0.851 20 K CB 2.789 35.279 32.500 -0.017 0.000 1.395 20 K HN 0.482 nan 8.250 nan 0.000 0.440 21 E N 1.132 121.327 120.200 -0.009 0.000 2.197 21 E HA 0.580 4.907 4.350 -0.039 0.000 0.281 21 E C -1.540 175.054 176.600 -0.010 0.000 0.995 21 E CA -0.578 55.818 56.400 -0.007 0.000 0.808 21 E CB 1.342 31.038 29.700 -0.006 0.000 1.093 21 E HN 0.616 nan 8.360 nan 0.000 0.394 22 A N 3.971 126.785 122.820 -0.009 0.000 2.515 22 A HA 0.565 4.861 4.320 -0.039 0.000 0.296 22 A C -1.758 175.818 177.584 -0.013 0.000 1.094 22 A CA -0.807 51.223 52.037 -0.012 0.000 0.718 22 A CB 1.429 20.422 19.000 -0.012 0.000 1.307 22 A HN 0.578 nan 8.150 nan 0.000 0.408 23 L N 1.401 122.615 121.223 -0.016 0.000 2.282 23 L HA 0.539 4.855 4.340 -0.039 0.000 0.288 23 L C -0.815 176.043 176.870 -0.021 0.000 1.033 23 L CA -0.312 54.518 54.840 -0.018 0.000 0.807 23 L CB 0.918 42.965 42.059 -0.020 0.000 1.209 23 L HN 0.594 nan 8.230 nan 0.000 0.423 24 L N 5.093 126.303 121.223 -0.023 0.000 2.407 24 L HA 0.255 4.572 4.340 -0.039 0.000 0.282 24 L C -0.318 176.535 176.870 -0.028 0.000 1.110 24 L CA 0.052 54.876 54.840 -0.026 0.000 0.863 24 L CB 0.202 42.242 42.059 -0.030 0.000 1.207 24 L HN 0.595 nan 8.230 nan 0.000 0.454 25 D N 2.462 122.847 120.400 -0.026 0.000 2.461 25 D HA 0.100 4.716 4.640 -0.039 0.000 0.240 25 D C 1.179 177.463 176.300 -0.026 0.000 1.094 25 D CA -0.261 53.722 54.000 -0.028 0.000 0.868 25 D CB 1.592 42.375 40.800 -0.028 0.000 1.062 25 D HN 0.584 nan 8.370 nan 0.000 0.530 26 T N -0.295 114.243 114.554 -0.027 0.000 3.072 26 T HA 0.038 4.365 4.350 -0.039 0.000 0.266 26 T C 1.644 176.331 174.700 -0.021 0.000 1.127 26 T CA 0.516 62.603 62.100 -0.021 0.000 1.107 26 T CB 0.185 69.042 68.868 -0.018 0.000 0.910 26 T HN 0.287 nan 8.240 nan 0.000 0.513 27 G N 0.640 109.424 108.800 -0.028 0.000 2.880 27 G HA2 0.486 4.423 3.960 -0.039 0.000 0.209 27 G HA3 0.486 4.423 3.960 -0.039 0.000 0.209 27 G C 0.469 175.352 174.900 -0.030 0.000 1.157 27 G CA 0.034 45.116 45.100 -0.030 0.000 0.779 27 G HN 0.799 nan 8.290 nan 0.000 0.539 28 A N 0.487 123.291 122.820 -0.026 0.000 2.276 28 A HA 0.531 4.828 4.320 -0.039 0.000 0.316 28 A C 0.677 178.252 177.584 -0.014 0.000 1.229 28 A CA -0.500 51.522 52.037 -0.025 0.000 0.851 28 A CB 0.859 19.845 19.000 -0.024 0.000 1.165 28 A HN 0.057 nan 8.150 nan 0.000 0.513 29 D N 1.029 121.423 120.400 -0.010 0.000 2.149 29 D HA -0.046 4.570 4.640 -0.039 0.000 0.201 29 D C 0.025 176.328 176.300 0.005 0.000 0.972 29 D CA 1.425 55.425 54.000 0.001 0.000 0.835 29 D CB 0.255 41.060 40.800 0.007 0.000 0.966 29 D HN 0.651 nan 8.370 nan 0.000 0.476 30 D N -0.149 120.254 120.400 0.005 0.000 2.414 30 D HA 0.243 4.860 4.640 -0.039 0.000 0.241 30 D C -0.307 175.997 176.300 0.007 0.000 1.008 30 D CA -0.331 53.676 54.000 0.012 0.000 1.001 30 D CB 1.598 42.410 40.800 0.021 0.000 1.277 30 D HN -0.259 nan 8.370 nan 0.000 0.538 31 T N 0.663 115.226 114.554 0.014 0.000 2.767 31 T HA 0.413 4.739 4.350 -0.039 0.000 0.288 31 T C -0.131 174.576 174.700 0.012 0.000 0.963 31 T CA -0.465 61.641 62.100 0.009 0.000 1.019 31 T CB 0.845 69.721 68.868 0.013 0.000 0.923 31 T HN 0.058 nan 8.240 nan 0.000 0.468 32 V N 5.555 125.470 119.914 0.002 0.000 2.531 32 V HA 0.525 4.621 4.120 -0.039 0.000 0.301 32 V C -0.301 175.787 176.094 -0.010 0.000 1.034 32 V CA -0.880 61.420 62.300 -0.000 0.000 0.865 32 V CB 1.509 33.328 31.823 -0.007 0.000 0.995 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.695 123.910 121.223 -0.013 0.000 2.319 33 L HA 0.613 4.929 4.340 -0.039 0.000 0.267 33 L C 0.412 177.262 176.870 -0.033 0.000 1.011 33 L CA -0.851 53.973 54.840 -0.026 0.000 0.818 33 L CB 2.203 44.241 42.059 -0.036 0.000 1.316 33 L HN 0.598 nan 8.230 nan 0.000 0.432 34 E N 0.417 120.596 120.200 -0.036 0.000 2.425 34 E HA -0.024 4.302 4.350 -0.039 0.000 0.258 34 E C -0.435 176.135 176.600 -0.050 0.000 1.151 34 E CA -0.235 56.142 56.400 -0.038 0.000 0.958 34 E CB 0.451 30.131 29.700 -0.033 0.000 0.968 34 E HN 0.343 nan 8.360 nan 0.000 0.451 35 E N 2.055 122.224 120.200 -0.051 0.000 2.652 35 E HA -0.033 4.294 4.350 -0.039 0.000 0.255 35 E C -0.655 175.904 176.600 -0.068 0.000 0.952 35 E CA 0.875 57.237 56.400 -0.062 0.000 0.947 35 E CB 0.050 29.718 29.700 -0.053 0.000 0.912 35 E HN 0.447 nan 8.360 nan 0.000 0.489 36 M N 1.268 120.812 119.600 -0.092 0.000 3.012 36 M HA 0.376 4.832 4.480 -0.039 0.000 0.272 36 M C -1.106 175.112 176.300 -0.137 0.000 1.187 36 M CA -0.945 54.294 55.300 -0.101 0.000 0.813 36 M CB 1.530 34.067 32.600 -0.105 0.000 1.626 36 M HN 0.204 nan 8.290 nan 0.000 0.507 37 S N 1.030 116.655 115.700 -0.125 0.000 2.457 37 S HA 0.808 5.254 4.470 -0.039 0.000 0.289 37 S C -1.070 173.406 174.600 -0.206 0.000 1.163 37 S CA -0.614 57.505 58.200 -0.134 0.000 1.078 37 S CB 0.282 63.440 63.200 -0.070 0.000 0.987 37 S HN 0.576 nan 8.310 nan 0.000 0.482 38 L N 5.546 126.575 121.223 -0.323 0.000 2.371 38 L HA 0.637 4.953 4.340 -0.039 0.000 0.262 38 L C -1.954 174.812 176.870 -0.174 0.000 1.006 38 L CA -2.069 52.531 54.840 -0.400 0.000 0.818 38 L CB 2.352 43.850 42.059 -0.934 0.000 1.354 38 L HN 0.540 nan 8.230 nan 0.000 0.415 39 P HA 0.406 nan 4.420 nan 0.000 0.276 39 P C 0.006 177.431 177.300 0.208 0.000 1.261 39 P CA 0.196 63.342 63.100 0.077 0.000 0.800 39 P CB 1.246 32.973 31.700 0.045 0.000 1.066 40 G N 0.839 109.751 108.800 0.186 0.000 2.693 40 G HA2 -0.184 3.752 3.960 -0.039 0.000 0.226 40 G HA3 -0.184 3.752 3.960 -0.039 0.000 0.226 40 G C -0.601 174.445 174.900 0.243 0.000 1.354 40 G CA -0.580 44.635 45.100 0.191 0.000 0.873 40 G HN 0.776 nan 8.290 nan 0.000 0.562 41 R N -0.258 120.329 120.500 0.143 0.000 2.532 41 R HA 0.605 4.921 4.340 -0.039 0.000 0.272 41 R C 0.353 176.660 176.300 0.011 0.000 1.032 41 R CA -0.020 56.114 56.100 0.058 0.000 1.089 41 R CB 0.969 31.240 30.300 -0.048 0.000 1.098 41 R HN 0.743 nan 8.270 nan 0.000 0.526 42 W N -0.840 120.288 121.300 -0.286 0.000 2.882 42 W HA 0.729 5.365 4.660 -0.040 0.000 0.345 42 W C -1.145 175.212 176.519 -0.270 0.000 1.125 42 W CA -0.999 56.037 57.345 -0.515 0.000 1.167 42 W CB 0.531 29.402 29.460 -0.983 0.000 1.431 42 W HN 0.516 nan 8.180 nan 0.000 0.543 43 K N 2.223 122.633 120.400 0.017 0.000 2.350 43 K HA 0.738 5.034 4.320 -0.039 0.000 0.241 43 K C -2.966 173.745 176.600 0.186 0.000 0.994 43 K CA -1.669 54.583 56.287 -0.058 0.000 0.839 43 K CB 1.052 33.523 32.500 -0.048 0.000 1.244 43 K HN 0.449 nan 8.250 nan 0.000 0.443 44 P HA 0.412 nan 4.420 nan 0.000 0.282 44 P C -1.222 176.152 177.300 0.125 0.000 1.249 44 P CA -0.245 62.976 63.100 0.201 0.000 0.806 44 P CB 1.134 32.905 31.700 0.119 0.000 0.984 45 K N 2.203 122.681 120.400 0.129 0.000 2.527 45 K HA 0.497 4.794 4.320 -0.039 0.000 0.260 45 K C -1.079 175.585 176.600 0.107 0.000 0.937 45 K CA -0.739 55.607 56.287 0.099 0.000 0.826 45 K CB 1.522 34.075 32.500 0.088 0.000 1.359 45 K HN 0.320 nan 8.250 nan 0.000 0.434 46 M N 5.493 125.165 119.600 0.120 0.000 2.205 46 M HA 0.410 4.867 4.480 -0.039 0.000 0.344 46 M C -0.277 176.159 176.300 0.227 0.000 1.085 46 M CA -0.710 54.698 55.300 0.180 0.000 1.001 46 M CB 0.618 33.325 32.600 0.178 0.000 1.626 46 M HN 0.556 nan 8.290 nan 0.000 0.442 47 I N -0.253 120.425 120.570 0.179 0.000 2.530 47 I HA 0.895 5.042 4.170 -0.039 0.000 0.297 47 I C 0.260 176.268 176.117 -0.182 0.000 1.011 47 I CA -0.904 60.430 61.300 0.056 0.000 1.107 47 I CB 2.067 40.067 38.000 0.000 0.000 1.285 47 I HN 0.647 nan 8.210 nan 0.000 0.436 48 G N 3.169 111.661 108.800 -0.514 0.000 2.338 48 G HA2 0.634 4.571 3.960 -0.039 0.000 0.298 48 G HA3 0.634 4.571 3.960 -0.039 0.000 0.298 48 G C -0.255 174.315 174.900 -0.550 0.000 1.140 48 G CA -0.460 43.919 45.100 -1.202 0.000 0.860 48 G HN 1.047 nan 8.290 nan 0.000 0.470 49 G N 0.616 109.145 108.800 -0.453 0.000 3.013 49 G HA2 0.426 4.362 3.960 -0.039 0.000 0.278 49 G HA3 0.426 4.362 3.960 -0.039 0.000 0.278 49 G C 0.749 175.540 174.900 -0.181 0.000 1.353 49 G CA -0.610 44.349 45.100 -0.234 0.000 1.043 49 G HN 0.563 nan 8.290 nan 0.000 0.523 50 I N 0.103 120.606 120.570 -0.112 0.000 2.361 50 I HA 0.038 4.184 4.170 -0.039 0.000 0.251 50 I C 2.177 178.257 176.117 -0.061 0.000 1.133 50 I CA 2.152 63.406 61.300 -0.077 0.000 1.413 50 I CB -0.076 37.892 38.000 -0.054 0.000 1.073 50 I HN 0.445 nan 8.210 nan 0.000 0.424 51 G N -0.754 108.010 108.800 -0.060 0.000 3.233 51 G HA2 0.554 4.491 3.960 -0.039 0.000 0.234 51 G HA3 0.554 4.491 3.960 -0.039 0.000 0.234 51 G C 0.564 175.453 174.900 -0.018 0.000 1.137 51 G CA 0.315 45.397 45.100 -0.031 0.000 0.763 51 G HN 0.835 nan 8.290 nan 0.000 0.549 52 G N -0.757 108.008 108.800 -0.059 0.000 2.334 52 G HA2 0.192 4.128 3.960 -0.039 0.000 0.315 52 G HA3 0.192 4.128 3.960 -0.039 0.000 0.315 52 G C -1.214 173.625 174.900 -0.100 0.000 1.284 52 G CA -1.190 43.913 45.100 0.004 0.000 0.985 52 G HN 0.132 nan 8.290 nan 0.000 0.504 53 F N 0.726 120.679 119.950 0.004 0.000 2.397 53 F HA 0.809 5.313 4.527 -0.039 0.000 0.331 53 F C 1.186 176.991 175.800 0.007 0.000 1.090 53 F CA -0.177 57.827 58.000 0.006 0.000 1.065 53 F CB 1.603 40.608 39.000 0.008 0.000 1.184 53 F HN 0.642 nan 8.300 nan 0.000 0.499 54 I N -1.657 119.013 120.570 0.167 0.000 3.174 54 I HA 0.880 5.027 4.170 -0.039 0.000 0.313 54 I C -0.924 175.256 176.117 0.106 0.000 1.155 54 I CA -1.328 60.035 61.300 0.104 0.000 0.977 54 I CB 1.719 39.746 38.000 0.045 0.000 1.248 54 I HN 0.460 nan 8.210 nan 0.000 0.453 55 K N 2.639 123.087 120.400 0.079 0.000 2.185 55 K HA 0.810 5.106 4.320 -0.039 0.000 0.269 55 K C -0.655 175.975 176.600 0.050 0.000 0.987 55 K CA -0.137 56.198 56.287 0.081 0.000 0.865 55 K CB 1.189 33.742 32.500 0.087 0.000 1.090 55 K HN 1.067 nan 8.250 nan 0.000 0.450 56 V N -1.504 118.441 119.914 0.051 0.000 3.126 56 V HA 0.713 4.809 4.120 -0.039 0.000 0.314 56 V C -0.395 175.698 176.094 -0.002 0.000 1.138 56 V CA -1.470 60.832 62.300 0.003 0.000 1.034 56 V CB 1.900 33.730 31.823 0.012 0.000 1.075 56 V HN 0.842 nan 8.190 nan 0.000 0.442 57 R N 1.331 121.759 120.500 -0.120 0.000 2.368 57 R HA 0.509 4.825 4.340 -0.039 0.000 0.302 57 R C -0.707 175.588 176.300 -0.007 0.000 1.002 57 R CA -0.444 55.532 56.100 -0.207 0.000 0.929 57 R CB 1.551 31.379 30.300 -0.786 0.000 1.073 57 R HN 0.887 nan 8.270 nan 0.000 0.464 58 Q N 3.020 122.850 119.800 0.051 0.000 2.348 58 Q HA 0.251 4.567 4.340 -0.039 0.000 0.265 58 Q C -1.606 174.360 176.000 -0.056 0.000 0.998 58 Q CA -0.597 55.240 55.803 0.056 0.000 0.831 58 Q CB 0.964 29.750 28.738 0.080 0.000 1.251 58 Q HN 0.521 nan 8.270 nan 0.000 0.456 59 Y N 2.266 122.631 120.300 0.108 0.000 2.328 59 Y HA 0.326 4.852 4.550 -0.040 0.000 0.337 59 Y C -0.146 175.796 175.900 0.070 0.000 0.966 59 Y CA -0.753 57.409 58.100 0.104 0.000 1.136 59 Y CB 1.402 39.905 38.460 0.072 0.000 1.170 59 Y HN 0.553 nan 8.280 nan 0.000 0.470 60 D N 2.030 122.535 120.400 0.176 0.000 2.277 60 D HA 0.145 4.761 4.640 -0.039 0.000 0.250 60 D C -0.211 176.154 176.300 0.108 0.000 1.032 60 D CA -0.432 53.637 54.000 0.116 0.000 0.947 60 D CB 1.398 42.242 40.800 0.073 0.000 1.159 60 D HN 0.604 nan 8.370 nan 0.000 0.460 61 Q N 0.186 120.033 119.800 0.078 0.000 2.452 61 Q HA -0.170 4.147 4.340 -0.039 0.000 0.318 61 Q C -1.012 175.026 176.000 0.064 0.000 1.386 61 Q CA 0.291 56.131 55.803 0.062 0.000 0.872 61 Q CB -0.615 28.155 28.738 0.053 0.000 1.151 61 Q HN 0.336 nan 8.270 nan 0.000 0.417 62 I N 1.774 122.383 120.570 0.064 0.000 2.359 62 I HA 0.249 4.395 4.170 -0.039 0.000 0.294 62 I C 0.407 176.541 176.117 0.029 0.000 0.987 62 I CA -0.623 60.705 61.300 0.047 0.000 1.225 62 I CB 1.232 39.258 38.000 0.043 0.000 1.366 62 I HN 0.165 nan 8.210 nan 0.000 0.466 63 L N 7.303 128.537 121.223 0.018 0.000 2.380 63 L HA 0.448 4.765 4.340 -0.039 0.000 0.273 63 L C 0.017 176.892 176.870 0.008 0.000 1.138 63 L CA 0.439 55.288 54.840 0.014 0.000 0.832 63 L CB 0.646 42.712 42.059 0.011 0.000 1.124 63 L HN 0.454 nan 8.230 nan 0.000 0.454 64 I N 1.731 122.308 120.570 0.013 0.000 2.787 64 I HA 0.346 4.493 4.170 -0.039 0.000 0.294 64 I C -1.404 174.725 176.117 0.020 0.000 1.365 64 I CA -0.420 60.886 61.300 0.010 0.000 1.029 64 I CB 2.091 40.095 38.000 0.007 0.000 1.313 64 I HN 0.645 nan 8.210 nan 0.000 0.431 65 E N 6.623 126.835 120.200 0.021 0.000 2.165 65 E HA 0.522 4.849 4.350 -0.039 0.000 0.266 65 E C -1.670 174.954 176.600 0.039 0.000 0.889 65 E CA -0.778 55.644 56.400 0.036 0.000 0.756 65 E CB 1.677 31.394 29.700 0.028 0.000 1.131 65 E HN 0.452 nan 8.360 nan 0.000 0.411 66 I N 3.803 124.408 120.570 0.058 0.000 2.355 66 I HA 0.180 4.326 4.170 -0.039 0.000 0.288 66 I C -0.026 176.133 176.117 0.069 0.000 0.999 66 I CA -0.318 61.005 61.300 0.039 0.000 1.163 66 I CB 1.383 39.388 38.000 0.008 0.000 1.316 66 I HN 0.709 nan 8.210 nan 0.000 0.454 67 C N 5.713 125.048 119.300 0.058 0.000 4.235 67 C HA -0.122 4.314 4.460 -0.039 0.000 0.301 67 C C 1.709 176.818 174.990 0.198 0.000 1.409 67 C CA 0.899 59.970 59.018 0.088 0.000 2.024 67 C CB -2.417 25.345 27.740 0.037 0.000 1.286 67 C HN 1.359 nan 8.230 nan 0.000 0.746 68 G N -1.267 107.614 108.800 0.136 0.000 2.234 68 G HA2 -0.266 3.670 3.960 -0.039 0.000 0.260 68 G HA3 -0.266 3.670 3.960 -0.039 0.000 0.260 68 G C -0.228 174.716 174.900 0.073 0.000 0.987 68 G CA 0.740 45.896 45.100 0.094 0.000 0.625 68 G HN 0.851 nan 8.290 nan 0.000 0.532 69 H N 1.506 120.577 119.070 0.002 0.000 2.620 69 H HA 0.624 5.157 4.556 -0.039 0.000 0.313 69 H C 0.770 176.100 175.328 0.003 0.000 1.075 69 H CA 0.745 56.795 56.048 0.003 0.000 1.397 69 H CB 0.945 30.709 29.762 0.004 0.000 1.446 69 H HN 0.702 nan 8.280 nan 0.000 0.493 70 K N 1.560 122.002 120.400 0.071 0.000 2.218 70 K HA 0.781 5.077 4.320 -0.039 0.000 0.276 70 K C -0.164 176.470 176.600 0.056 0.000 1.022 70 K CA -0.139 56.176 56.287 0.047 0.000 0.946 70 K CB 0.737 33.246 32.500 0.016 0.000 1.000 70 K HN 0.844 nan 8.250 nan 0.000 0.468 71 A N 1.046 123.893 122.820 0.044 0.000 2.587 71 A HA 0.859 5.155 4.320 -0.039 0.000 0.293 71 A C -1.235 176.367 177.584 0.030 0.000 1.087 71 A CA -0.630 51.431 52.037 0.039 0.000 0.692 71 A CB 1.172 20.196 19.000 0.040 0.000 1.291 71 A HN 0.730 nan 8.150 nan 0.000 0.407 72 I N 1.217 121.804 120.570 0.029 0.000 2.529 72 I HA 0.623 4.770 4.170 -0.039 0.000 0.284 72 I C 0.359 176.495 176.117 0.033 0.000 1.088 72 I CA -0.153 61.165 61.300 0.029 0.000 1.062 72 I CB 1.917 39.933 38.000 0.027 0.000 1.218 72 I HN 1.010 nan 8.210 nan 0.000 0.442 73 G N 3.259 112.081 108.800 0.037 0.000 2.570 73 G HA2 0.364 4.301 3.960 -0.039 0.000 0.310 73 G HA3 0.364 4.301 3.960 -0.039 0.000 0.310 73 G C -1.175 173.759 174.900 0.055 0.000 1.266 73 G CA -0.414 44.711 45.100 0.042 0.000 0.825 73 G HN 0.264 nan 8.290 nan 0.000 0.483 74 T N 0.402 114.990 114.554 0.057 0.000 2.870 74 T HA 0.488 4.814 4.350 -0.039 0.000 0.300 74 T C -0.310 174.435 174.700 0.075 0.000 0.989 74 T CA 0.168 62.312 62.100 0.074 0.000 1.139 74 T CB 1.170 70.076 68.868 0.064 0.000 0.920 74 T HN 0.507 nan 8.240 nan 0.000 0.537 75 V N 5.266 125.245 119.914 0.108 0.000 2.577 75 V HA 0.421 4.517 4.120 -0.039 0.000 0.303 75 V C -0.228 175.951 176.094 0.142 0.000 1.042 75 V CA -0.865 61.491 62.300 0.093 0.000 0.872 75 V CB 1.657 33.517 31.823 0.061 0.000 0.998 75 V HN 0.716 nan 8.190 nan 0.000 0.423 76 L N 4.974 126.254 121.223 0.095 0.000 2.325 76 L HA 0.726 5.042 4.340 -0.039 0.000 0.279 76 L C -0.668 176.244 176.870 0.070 0.000 1.054 76 L CA -0.861 54.038 54.840 0.098 0.000 0.804 76 L CB 1.886 43.980 42.059 0.058 0.000 1.200 76 L HN 0.322 nan 8.230 nan 0.000 0.436 77 V N 1.508 121.465 119.914 0.073 0.000 2.487 77 V HA 0.913 5.009 4.120 -0.039 0.000 0.298 77 V C 0.267 176.340 176.094 -0.034 0.000 1.028 77 V CA -0.266 62.041 62.300 0.011 0.000 0.860 77 V CB 1.381 33.215 31.823 0.019 0.000 0.991 77 V HN 1.012 nan 8.190 nan 0.000 0.427 78 G N 4.784 113.561 108.800 -0.038 0.000 2.489 78 G HA2 0.524 4.460 3.960 -0.039 0.000 0.305 78 G HA3 0.524 4.460 3.960 -0.039 0.000 0.305 78 G C -3.158 171.721 174.900 -0.034 0.000 1.311 78 G CA -0.628 44.447 45.100 -0.043 0.000 0.813 78 G HN 0.407 nan 8.290 nan 0.000 0.480 79 P HA 0.189 nan 4.420 nan 0.000 0.230 79 P C 0.065 177.351 177.300 -0.023 0.000 1.791 79 P CA 0.326 63.412 63.100 -0.024 0.000 1.020 79 P CB 0.010 31.699 31.700 -0.019 0.000 1.977 80 T N 2.733 117.272 114.554 -0.024 0.000 2.889 80 T HA 0.264 4.590 4.350 -0.039 0.000 0.291 80 T C -0.836 173.850 174.700 -0.023 0.000 0.995 80 T CA -1.950 60.136 62.100 -0.024 0.000 1.092 80 T CB 0.630 69.483 68.868 -0.024 0.000 0.954 80 T HN 0.124 nan 8.240 nan 0.000 0.506 81 P HA 0.060 nan 4.420 nan 0.000 0.222 81 P C 0.244 177.532 177.300 -0.020 0.000 1.147 81 P CA 0.615 63.702 63.100 -0.021 0.000 0.790 81 P CB 0.248 31.934 31.700 -0.022 0.000 0.780 82 V N -0.868 119.033 119.914 -0.021 0.000 3.225 82 V HA 0.264 4.361 4.120 -0.039 0.000 0.293 82 V C -1.500 174.582 176.094 -0.020 0.000 1.405 82 V CA -1.095 61.193 62.300 -0.019 0.000 1.038 82 V CB 2.115 33.927 31.823 -0.018 0.000 1.123 82 V HN -0.178 nan 8.190 nan 0.000 0.447 83 N N 3.393 122.082 118.700 -0.020 0.000 2.454 83 N HA 0.402 5.118 4.740 -0.039 0.000 0.260 83 N C -0.732 174.767 175.510 -0.018 0.000 1.218 83 N CA 0.522 53.560 53.050 -0.020 0.000 0.904 83 N CB 0.708 39.184 38.487 -0.019 0.000 1.065 83 N HN 0.573 nan 8.380 nan 0.000 0.462 84 I N 3.169 123.728 120.570 -0.017 0.000 2.466 84 I HA 0.258 4.405 4.170 -0.039 0.000 0.289 84 I C -0.412 175.697 176.117 -0.013 0.000 1.026 84 I CA -0.720 60.569 61.300 -0.017 0.000 1.078 84 I CB 1.784 39.772 38.000 -0.020 0.000 1.249 84 I HN 0.169 nan 8.210 nan 0.000 0.429 85 I N 5.746 126.308 120.570 -0.014 0.000 2.297 85 I HA 0.344 4.490 4.170 -0.039 0.000 0.291 85 I C 0.889 176.998 176.117 -0.012 0.000 1.033 85 I CA 0.023 61.316 61.300 -0.011 0.000 1.253 85 I CB 0.398 38.389 38.000 -0.014 0.000 1.396 85 I HN 0.591 nan 8.210 nan 0.000 0.476 86 G N 5.760 114.556 108.800 -0.007 0.000 2.537 86 G HA2 0.344 4.280 3.960 -0.039 0.000 0.297 86 G HA3 0.344 4.280 3.960 -0.039 0.000 0.297 86 G C 0.952 175.849 174.900 -0.005 0.000 1.310 86 G CA -0.507 44.588 45.100 -0.008 0.000 1.027 86 G HN 0.561 nan 8.290 nan 0.000 0.505 87 R N 0.175 120.672 120.500 -0.004 0.000 2.105 87 R HA -0.160 4.156 4.340 -0.039 0.000 0.239 87 R C 2.500 178.802 176.300 0.003 0.000 1.135 87 R CA 1.596 57.695 56.100 -0.002 0.000 0.967 87 R CB -0.286 30.014 30.300 0.000 0.000 0.861 87 R HN 0.730 nan 8.270 nan 0.000 0.442 88 N N 1.326 120.031 118.700 0.008 0.000 2.137 88 N HA -0.216 4.500 4.740 -0.039 0.000 0.190 88 N C 1.569 177.087 175.510 0.013 0.000 1.017 88 N CA 1.627 54.685 53.050 0.013 0.000 0.859 88 N CB -0.338 38.161 38.487 0.019 0.000 1.002 88 N HN 0.309 nan 8.380 nan 0.000 0.428 89 L N -0.231 120.998 121.223 0.009 0.000 2.408 89 L HA 0.211 4.528 4.340 -0.039 0.000 0.215 89 L C 2.425 179.295 176.870 -0.000 0.000 1.081 89 L CA -0.007 54.839 54.840 0.009 0.000 0.840 89 L CB -0.115 41.949 42.059 0.009 0.000 1.002 89 L HN 0.014 nan 8.230 nan 0.000 0.468 90 L N 0.133 121.352 121.223 -0.007 0.000 2.191 90 L HA -0.166 4.151 4.340 -0.039 0.000 0.212 90 L C 2.765 179.626 176.870 -0.014 0.000 1.103 90 L CA 1.799 56.628 54.840 -0.019 0.000 0.769 90 L CB -0.740 41.308 42.059 -0.019 0.000 0.908 90 L HN 0.448 nan 8.230 nan 0.000 0.438 91 T N -4.044 110.508 114.554 -0.003 0.000 2.896 91 T HA -0.167 4.159 4.350 -0.039 0.000 0.263 91 T C 1.779 176.484 174.700 0.009 0.000 1.050 91 T CA 0.587 62.688 62.100 0.002 0.000 1.140 91 T CB -0.209 68.662 68.868 0.006 0.000 0.877 91 T HN 0.310 nan 8.240 nan 0.000 0.457 92 Q N 1.039 120.847 119.800 0.013 0.000 2.135 92 Q HA -0.007 4.310 4.340 -0.039 0.000 0.204 92 Q C 2.321 178.343 176.000 0.036 0.000 0.981 92 Q CA 1.584 57.401 55.803 0.024 0.000 0.856 92 Q CB -0.454 28.300 28.738 0.028 0.000 0.902 92 Q HN 0.842 nan 8.270 nan 0.000 0.425 93 I N -3.638 116.944 120.570 0.021 0.000 3.812 93 I HA 0.319 4.465 4.170 -0.039 0.000 0.320 93 I C 0.701 176.817 176.117 -0.002 0.000 1.276 93 I CA 0.496 61.811 61.300 0.025 0.000 1.164 93 I CB -0.222 37.736 38.000 -0.069 0.000 1.009 93 I HN 0.143 nan 8.210 nan 0.000 0.431 94 G N 1.591 110.394 108.800 0.005 0.000 2.246 94 G HA2 -0.302 3.634 3.960 -0.039 0.000 0.273 94 G HA3 -0.302 3.634 3.960 -0.039 0.000 0.273 94 G C 0.125 175.013 174.900 -0.020 0.000 1.055 94 G CA 0.137 45.239 45.100 0.003 0.000 0.851 94 G HN 0.603 nan 8.290 nan 0.000 0.500 95 C N 1.418 120.699 119.300 -0.033 0.000 2.452 95 C HA 0.897 5.334 4.460 -0.039 0.000 0.379 95 C C 1.084 176.062 174.990 -0.019 0.000 1.275 95 C CA 0.768 59.764 59.018 -0.038 0.000 2.056 95 C CB 0.166 27.876 27.740 -0.049 0.000 2.506 95 C HN 1.183 nan 8.230 nan 0.000 0.560 96 T N 4.069 118.614 114.554 -0.014 0.000 2.864 96 T HA 0.617 4.944 4.350 -0.039 0.000 0.299 96 T C -0.969 173.735 174.700 0.007 0.000 1.166 96 T CA -0.789 61.309 62.100 -0.003 0.000 1.007 96 T CB 0.879 69.743 68.868 -0.006 0.000 1.219 96 T HN 0.599 nan 8.240 nan 0.000 0.506 97 L N 1.617 122.855 121.223 0.025 0.000 2.322 97 L HA 0.657 4.973 4.340 -0.039 0.000 0.279 97 L C -0.571 176.342 176.870 0.071 0.000 1.036 97 L CA -0.865 54.012 54.840 0.062 0.000 0.807 97 L CB 1.306 43.424 42.059 0.098 0.000 1.226 97 L HN 0.753 nan 8.230 nan 0.000 0.433 98 N N 2.510 121.275 118.700 0.108 0.000 2.287 98 N HA 0.739 5.455 4.740 -0.039 0.000 0.289 98 N C -1.253 174.367 175.510 0.183 0.000 1.066 98 N CA -0.538 52.544 53.050 0.053 0.000 0.841 98 N CB 2.134 40.623 38.487 0.003 0.000 1.599 98 N HN 0.441 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574