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 1hvh_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.327 177.300 0.044 0.000 1.155 1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 Q N 0.846 120.671 119.800 0.042 0.000 2.333 2 Q HA 0.637 4.963 4.340 -0.022 0.000 0.267 2 Q C -1.401 174.629 176.000 0.050 0.000 1.012 2 Q CA -0.744 55.085 55.803 0.043 0.000 0.824 2 Q CB 2.107 30.869 28.738 0.041 0.000 1.290 2 Q HN 0.346 nan 8.270 nan 0.000 0.449 3 V N 2.016 121.961 119.914 0.051 0.000 2.604 3 V HA 0.528 4.634 4.120 -0.022 0.000 0.305 3 V C 0.101 176.234 176.094 0.065 0.000 1.043 3 V CA -0.803 61.532 62.300 0.057 0.000 0.888 3 V CB 1.402 33.252 31.823 0.044 0.000 0.995 3 V HN 0.925 nan 8.190 nan 0.000 0.429 4 T N 2.089 116.703 114.554 0.100 0.000 2.897 4 T HA 0.680 5.017 4.350 -0.022 0.000 0.278 4 T C 0.468 175.190 174.700 0.037 0.000 0.981 4 T CA -0.662 61.511 62.100 0.120 0.000 0.973 4 T CB 1.617 70.671 68.868 0.310 0.000 1.092 4 T HN 0.419 nan 8.240 nan 0.000 0.543 5 L N -0.747 120.389 121.223 -0.146 0.000 2.769 5 L HA 0.299 4.626 4.340 -0.022 0.000 0.240 5 L C 1.152 177.832 176.870 -0.318 0.000 1.163 5 L CA -0.377 54.328 54.840 -0.224 0.000 0.962 5 L CB -0.249 41.678 42.059 -0.221 0.000 1.258 5 L HN 0.714 nan 8.230 nan 0.000 0.513 6 W N 0.587 121.891 121.300 0.006 0.000 2.364 6 W HA -0.112 4.534 4.660 -0.022 0.000 0.281 6 W C 1.379 177.900 176.519 0.003 0.000 1.219 6 W CA 0.488 57.835 57.345 0.004 0.000 1.220 6 W CB -0.030 29.433 29.460 0.005 0.000 1.127 6 W HN 0.180 nan 8.180 nan 0.000 0.556 7 Q N -1.179 118.718 119.800 0.160 0.000 2.484 7 Q HA 0.363 4.690 4.340 -0.022 0.000 0.285 7 Q C -0.254 175.771 176.000 0.041 0.000 1.097 7 Q CA -0.905 54.956 55.803 0.097 0.000 0.802 7 Q CB 1.309 30.112 28.738 0.108 0.000 1.444 7 Q HN -0.153 nan 8.270 nan 0.000 0.429 8 R N 2.006 122.522 120.500 0.027 0.000 2.537 8 R HA 0.059 4.385 4.340 -0.022 0.000 0.281 8 R C -1.985 174.325 176.300 0.016 0.000 0.988 8 R CA -0.742 55.365 56.100 0.011 0.000 1.077 8 R CB -0.158 30.148 30.300 0.010 0.000 0.932 8 R HN 0.347 nan 8.270 nan 0.000 0.409 9 P HA 0.135 nan 4.420 nan 0.000 0.247 9 P C -0.856 176.453 177.300 0.014 0.000 1.756 9 P CA -0.064 63.045 63.100 0.015 0.000 1.117 9 P CB 0.261 31.966 31.700 0.009 0.000 1.869 10 L N 3.463 124.695 121.223 0.016 0.000 2.295 10 L HA 0.474 4.801 4.340 -0.022 0.000 0.285 10 L C 0.538 177.416 176.870 0.015 0.000 1.035 10 L CA -0.668 54.179 54.840 0.013 0.000 0.806 10 L CB 1.798 43.862 42.059 0.009 0.000 1.214 10 L HN 0.144 nan 8.230 nan 0.000 0.426 11 V N -0.878 119.043 119.914 0.012 0.000 3.001 11 V HA 0.651 4.757 4.120 -0.022 0.000 0.314 11 V C -0.113 175.983 176.094 0.004 0.000 1.099 11 V CA -0.671 61.636 62.300 0.012 0.000 0.989 11 V CB 1.769 33.605 31.823 0.022 0.000 1.040 11 V HN 0.626 nan 8.190 nan 0.000 0.434 12 T N 4.394 118.947 114.554 -0.002 0.000 2.771 12 T HA 0.676 5.013 4.350 -0.022 0.000 0.291 12 T C -0.106 174.587 174.700 -0.012 0.000 0.954 12 T CA 0.086 62.180 62.100 -0.009 0.000 1.045 12 T CB 0.436 69.295 68.868 -0.014 0.000 0.917 12 T HN 0.906 nan 8.240 nan 0.000 0.484 13 I N 0.143 120.706 120.570 -0.012 0.000 2.530 13 I HA 0.697 4.853 4.170 -0.022 0.000 0.297 13 I C -0.481 175.625 176.117 -0.019 0.000 1.011 13 I CA -1.044 60.248 61.300 -0.013 0.000 1.107 13 I CB 1.803 39.798 38.000 -0.009 0.000 1.285 13 I HN 0.304 nan 8.210 nan 0.000 0.436 14 K N 5.841 126.230 120.400 -0.019 0.000 2.265 14 K HA 0.675 4.982 4.320 -0.022 0.000 0.267 14 K C -1.654 174.934 176.600 -0.021 0.000 0.994 14 K CA -0.747 55.527 56.287 -0.021 0.000 0.860 14 K CB 1.651 34.139 32.500 -0.020 0.000 1.099 14 K HN 0.767 nan 8.250 nan 0.000 0.448 15 I N 2.666 123.219 120.570 -0.028 0.000 2.586 15 I HA 0.349 4.505 4.170 -0.022 0.000 0.288 15 I C 0.185 176.276 176.117 -0.042 0.000 1.147 15 I CA 0.389 61.669 61.300 -0.035 0.000 1.047 15 I CB 1.824 39.798 38.000 -0.044 0.000 1.244 15 I HN 0.792 nan 8.210 nan 0.000 0.429 16 G N 4.817 113.594 108.800 -0.037 0.000 2.225 16 G HA2 0.032 3.978 3.960 -0.022 0.000 0.267 16 G HA3 0.032 3.978 3.960 -0.022 0.000 0.267 16 G C 1.205 176.088 174.900 -0.028 0.000 1.024 16 G CA 0.605 45.682 45.100 -0.038 0.000 0.784 16 G HN 2.353 nan 8.290 nan 0.000 0.507 17 G N -2.016 106.771 108.800 -0.022 0.000 2.143 17 G HA2 -0.188 3.759 3.960 -0.022 0.000 0.248 17 G HA3 -0.188 3.759 3.960 -0.022 0.000 0.248 17 G C 0.068 174.955 174.900 -0.021 0.000 0.991 17 G CA 1.092 46.181 45.100 -0.018 0.000 0.689 17 G HN 1.332 nan 8.290 nan 0.000 0.522 18 Q N -0.632 119.151 119.800 -0.027 0.000 2.353 18 Q HA 0.690 5.017 4.340 -0.022 0.000 0.268 18 Q C -0.047 175.936 176.000 -0.028 0.000 1.045 18 Q CA -0.851 54.935 55.803 -0.029 0.000 0.811 18 Q CB 2.114 30.829 28.738 -0.037 0.000 1.305 18 Q HN 0.309 nan 8.270 nan 0.000 0.447 19 L N 2.314 123.523 121.223 -0.024 0.000 2.289 19 L HA 0.569 4.896 4.340 -0.022 0.000 0.285 19 L C -0.110 176.746 176.870 -0.023 0.000 1.049 19 L CA -0.331 54.496 54.840 -0.022 0.000 0.804 19 L CB 0.664 42.712 42.059 -0.019 0.000 1.195 19 L HN 0.495 nan 8.230 nan 0.000 0.428 20 K N 2.101 122.487 120.400 -0.022 0.000 2.430 20 K HA 0.559 4.865 4.320 -0.022 0.000 0.268 20 K C -1.236 175.354 176.600 -0.017 0.000 1.043 20 K CA -0.978 55.296 56.287 -0.022 0.000 0.899 20 K CB 2.543 35.026 32.500 -0.028 0.000 1.472 20 K HN 0.448 nan 8.250 nan 0.000 0.451 21 E N 0.259 120.450 120.200 -0.015 0.000 2.222 21 E HA 0.622 4.959 4.350 -0.022 0.000 0.267 21 E C -1.454 175.140 176.600 -0.009 0.000 0.884 21 E CA -0.793 55.601 56.400 -0.010 0.000 0.764 21 E CB 2.215 31.910 29.700 -0.007 0.000 1.169 21 E HN 0.592 nan 8.360 nan 0.000 0.413 22 A N 3.076 125.893 122.820 -0.005 0.000 2.527 22 A HA 0.553 4.859 4.320 -0.022 0.000 0.293 22 A C -1.437 176.147 177.584 0.001 0.000 1.117 22 A CA -0.690 51.344 52.037 -0.004 0.000 0.723 22 A CB 1.371 20.368 19.000 -0.004 0.000 1.313 22 A HN 0.549 nan 8.150 nan 0.000 0.411 23 L N 2.017 123.240 121.223 -0.000 0.000 2.264 23 L HA 0.342 4.669 4.340 -0.022 0.000 0.289 23 L C -1.158 175.714 176.870 0.003 0.000 1.044 23 L CA -0.754 54.087 54.840 0.001 0.000 0.807 23 L CB 0.983 43.040 42.059 -0.003 0.000 1.192 23 L HN 0.624 nan 8.230 nan 0.000 0.425 24 L N 4.982 126.209 121.223 0.006 0.000 2.418 24 L HA 0.203 4.530 4.340 -0.022 0.000 0.274 24 L C 0.067 176.938 176.870 0.002 0.000 1.135 24 L CA 0.492 55.337 54.840 0.009 0.000 0.870 24 L CB 0.194 42.261 42.059 0.013 0.000 1.154 24 L HN 0.461 nan 8.230 nan 0.000 0.462 25 D N 1.172 121.573 120.400 0.002 0.000 2.421 25 D HA 0.144 4.771 4.640 -0.022 0.000 0.254 25 D C 1.097 177.396 176.300 -0.002 0.000 1.238 25 D CA -0.150 53.848 54.000 -0.003 0.000 0.919 25 D CB 1.242 42.041 40.800 -0.003 0.000 1.152 25 D HN 0.632 nan 8.370 nan 0.000 0.552 26 T N -0.106 114.445 114.554 -0.004 0.000 2.977 26 T HA -0.016 4.320 4.350 -0.022 0.000 0.271 26 T C 1.687 176.385 174.700 -0.004 0.000 1.105 26 T CA 0.881 62.980 62.100 -0.002 0.000 1.116 26 T CB 0.008 68.874 68.868 -0.002 0.000 0.878 26 T HN 0.322 nan 8.240 nan 0.000 0.509 27 G N 0.610 109.405 108.800 -0.008 0.000 2.985 27 G HA2 0.487 4.433 3.960 -0.022 0.000 0.209 27 G HA3 0.487 4.433 3.960 -0.022 0.000 0.209 27 G C 0.470 175.369 174.900 -0.002 0.000 1.165 27 G CA 0.022 45.117 45.100 -0.008 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.706 123.527 122.820 0.002 0.000 2.252 28 A HA 0.469 4.775 4.320 -0.022 0.000 0.309 28 A C 0.888 178.478 177.584 0.009 0.000 1.285 28 A CA -0.477 51.563 52.037 0.006 0.000 0.900 28 A CB 0.628 19.632 19.000 0.006 0.000 1.157 28 A HN 0.165 nan 8.150 nan 0.000 0.536 29 D N 1.421 121.828 120.400 0.012 0.000 2.117 29 D HA -0.089 4.538 4.640 -0.022 0.000 0.197 29 D C -0.167 176.143 176.300 0.017 0.000 0.987 29 D CA 1.353 55.361 54.000 0.014 0.000 0.829 29 D CB 0.268 41.077 40.800 0.015 0.000 0.961 29 D HN 0.595 nan 8.370 nan 0.000 0.460 30 D N 0.052 120.464 120.400 0.020 0.000 2.414 30 D HA 0.269 4.895 4.640 -0.022 0.000 0.241 30 D C -0.333 175.979 176.300 0.020 0.000 1.008 30 D CA -0.242 53.772 54.000 0.024 0.000 1.001 30 D CB 1.822 42.640 40.800 0.030 0.000 1.277 30 D HN -0.248 nan 8.370 nan 0.000 0.538 31 T N 0.495 115.063 114.554 0.022 0.000 2.767 31 T HA 0.460 4.796 4.350 -0.022 0.000 0.284 31 T C -0.227 174.482 174.700 0.015 0.000 0.973 31 T CA -0.516 61.593 62.100 0.016 0.000 0.996 31 T CB 0.980 69.857 68.868 0.016 0.000 0.927 31 T HN 0.035 nan 8.240 nan 0.000 0.456 32 V N 5.379 125.296 119.914 0.005 0.000 2.482 32 V HA 0.461 4.568 4.120 -0.022 0.000 0.295 32 V C -0.355 175.729 176.094 -0.017 0.000 1.026 32 V CA -0.878 61.421 62.300 -0.001 0.000 0.856 32 V CB 1.296 33.120 31.823 0.002 0.000 1.001 32 V HN 0.735 nan 8.190 nan 0.000 0.424 33 L N 3.696 124.899 121.223 -0.032 0.000 2.334 33 L HA 0.594 4.920 4.340 -0.022 0.000 0.275 33 L C 0.804 177.640 176.870 -0.057 0.000 1.036 33 L CA -0.738 54.073 54.840 -0.047 0.000 0.807 33 L CB 1.558 43.578 42.059 -0.065 0.000 1.231 33 L HN 0.696 nan 8.230 nan 0.000 0.438 34 E N 1.496 121.664 120.200 -0.054 0.000 2.451 34 E HA 0.039 4.376 4.350 -0.022 0.000 0.256 34 E C -0.602 175.952 176.600 -0.077 0.000 1.294 34 E CA -0.672 55.694 56.400 -0.057 0.000 1.005 34 E CB 0.182 29.853 29.700 -0.047 0.000 0.990 34 E HN 0.495 nan 8.360 nan 0.000 0.505 35 E N 1.273 121.428 120.200 -0.076 0.000 2.344 35 E HA 0.177 4.513 4.350 -0.022 0.000 0.270 35 E C 0.027 176.570 176.600 -0.094 0.000 1.021 35 E CA 0.057 56.400 56.400 -0.095 0.000 0.887 35 E CB 0.457 30.100 29.700 -0.095 0.000 0.997 35 E HN 0.541 nan 8.360 nan 0.000 0.429 36 M N -0.439 119.087 119.600 -0.123 0.000 2.644 36 M HA 0.371 4.838 4.480 -0.022 0.000 0.273 36 M C -1.288 174.932 176.300 -0.132 0.000 1.253 36 M CA -0.948 54.284 55.300 -0.113 0.000 0.852 36 M CB 2.188 34.721 32.600 -0.111 0.000 1.708 36 M HN 0.191 nan 8.290 nan 0.000 0.471 37 S N 2.563 118.204 115.700 -0.097 0.000 2.498 37 S HA 0.498 4.955 4.470 -0.022 0.000 0.314 37 S C -0.467 174.067 174.600 -0.109 0.000 1.141 37 S CA -0.612 57.540 58.200 -0.081 0.000 1.087 37 S CB -0.576 62.599 63.200 -0.043 0.000 1.178 37 S HN 0.543 nan 8.310 nan 0.000 0.533 38 L N 5.060 126.185 121.223 -0.164 0.000 2.333 38 L HA 0.511 4.837 4.340 -0.022 0.000 0.280 38 L C -2.094 174.751 176.870 -0.042 0.000 1.004 38 L CA -2.033 52.668 54.840 -0.231 0.000 0.820 38 L CB 2.055 43.737 42.059 -0.628 0.000 1.247 38 L HN 0.427 nan 8.230 nan 0.000 0.416 39 P HA 0.551 nan 4.420 nan 0.000 0.279 39 P C -0.135 177.313 177.300 0.247 0.000 1.252 39 P CA 0.125 63.300 63.100 0.126 0.000 0.811 39 P CB 1.587 33.332 31.700 0.075 0.000 1.035 40 G N 0.424 109.375 108.800 0.252 0.000 2.655 40 G HA2 -0.082 3.865 3.960 -0.022 0.000 0.680 40 G HA3 -0.082 3.865 3.960 -0.022 0.000 0.680 40 G C -1.005 174.082 174.900 0.311 0.000 1.302 40 G CA -0.871 44.380 45.100 0.251 0.000 0.872 40 G HN 0.738 nan 8.290 nan 0.000 0.540 41 R N -0.457 120.123 120.500 0.132 0.000 2.596 41 R HA 0.820 5.147 4.340 -0.022 0.000 0.267 41 R C 0.162 176.317 176.300 -0.242 0.000 1.026 41 R CA -0.163 55.922 56.100 -0.024 0.000 1.087 41 R CB 0.895 31.114 30.300 -0.135 0.000 1.132 41 R HN 0.825 nan 8.270 nan 0.000 0.531 42 W N 0.229 121.193 121.300 -0.560 0.000 3.118 42 W HA 0.506 5.164 4.660 -0.003 0.000 0.328 42 W C -1.464 174.858 176.519 -0.328 0.000 1.239 42 W CA -1.008 55.915 57.345 -0.704 0.000 1.176 42 W CB 0.556 29.212 29.460 -1.340 0.000 1.433 42 W HN 0.338 nan 8.180 nan 0.000 0.562 43 K N 2.140 122.528 120.400 -0.019 0.000 2.110 43 K HA 0.455 4.762 4.320 -0.022 0.000 0.263 43 K C -2.390 174.356 176.600 0.243 0.000 0.975 43 K CA -1.698 54.563 56.287 -0.044 0.000 0.895 43 K CB 1.379 33.856 32.500 -0.038 0.000 1.060 43 K HN -0.047 nan 8.250 nan 0.000 0.448 44 P HA 0.092 nan 4.420 nan 0.000 0.271 44 P C -1.044 176.367 177.300 0.186 0.000 1.216 44 P CA -0.155 63.129 63.100 0.306 0.000 0.776 44 P CB 0.742 32.549 31.700 0.178 0.000 0.881 45 K N 2.195 122.707 120.400 0.185 0.000 2.555 45 K HA 0.615 4.922 4.320 -0.022 0.000 0.279 45 K C -1.370 175.309 176.600 0.131 0.000 0.986 45 K CA -0.818 55.547 56.287 0.131 0.000 0.880 45 K CB 1.439 34.009 32.500 0.115 0.000 1.474 45 K HN 0.359 nan 8.250 nan 0.000 0.433 46 M N 3.534 123.207 119.600 0.121 0.000 2.035 46 M HA 0.416 4.882 4.480 -0.022 0.000 0.286 46 M C -1.322 175.060 176.300 0.137 0.000 0.907 46 M CA -0.672 54.726 55.300 0.162 0.000 0.935 46 M CB 0.566 33.308 32.600 0.236 0.000 1.557 46 M HN 0.396 nan 8.290 nan 0.000 0.426 47 I N 2.361 123.008 120.570 0.129 0.000 2.488 47 I HA 0.805 4.961 4.170 -0.022 0.000 0.299 47 I C 0.340 176.536 176.117 0.131 0.000 0.984 47 I CA 0.186 61.547 61.300 0.101 0.000 1.250 47 I CB 2.130 40.171 38.000 0.069 0.000 1.389 47 I HN 0.931 nan 8.210 nan 0.000 0.488 48 G N 2.944 111.811 108.800 0.111 0.000 2.571 48 G HA2 0.658 4.605 3.960 -0.022 0.000 0.304 48 G HA3 0.658 4.605 3.960 -0.022 0.000 0.304 48 G C -0.373 174.572 174.900 0.076 0.000 1.314 48 G CA -0.179 44.999 45.100 0.130 0.000 0.975 48 G HN 0.807 nan 8.290 nan 0.000 0.485 49 G N -0.177 108.663 108.800 0.068 0.000 3.341 49 G HA2 0.597 4.544 3.960 -0.022 0.000 0.186 49 G HA3 0.597 4.544 3.960 -0.022 0.000 0.186 49 G C -0.686 174.238 174.900 0.040 0.000 1.430 49 G CA -0.463 44.662 45.100 0.041 0.000 0.961 49 G HN 0.856 nan 8.290 nan 0.000 0.767 50 I N 0.527 121.112 120.570 0.026 0.000 2.686 50 I HA 0.589 4.746 4.170 -0.022 0.000 0.295 50 I C -0.309 175.815 176.117 0.011 0.000 1.114 50 I CA -1.030 60.283 61.300 0.021 0.000 1.038 50 I CB 2.534 40.541 38.000 0.012 0.000 1.238 50 I HN 0.509 nan 8.210 nan 0.000 0.420 51 G N 3.269 112.074 108.800 0.008 0.000 3.818 51 G HA2 0.681 4.628 3.960 -0.022 0.000 0.338 51 G HA3 0.681 4.628 3.960 -0.022 0.000 0.338 51 G C -0.082 174.831 174.900 0.022 0.000 1.318 51 G CA -0.387 44.724 45.100 0.019 0.000 1.242 51 G HN 1.159 nan 8.290 nan 0.000 0.493 52 G N 0.608 109.438 108.800 0.049 0.000 2.350 52 G HA2 0.483 4.430 3.960 -0.022 0.000 0.304 52 G HA3 0.483 4.430 3.960 -0.022 0.000 0.304 52 G C -1.037 173.930 174.900 0.111 0.000 1.421 52 G CA -0.846 44.292 45.100 0.063 0.000 0.934 52 G HN 1.120 nan 8.290 nan 0.000 0.632 53 F N 0.261 120.213 119.950 0.005 0.000 2.444 53 F HA 0.825 5.337 4.527 -0.026 0.000 0.342 53 F C 0.294 176.099 175.800 0.009 0.000 1.121 53 F CA -1.627 56.378 58.000 0.007 0.000 0.997 53 F CB 0.755 39.761 39.000 0.009 0.000 1.130 53 F HN 0.632 nan 8.300 nan 0.000 0.454 54 I N 0.474 121.036 120.570 -0.013 0.000 2.918 54 I HA 0.563 4.719 4.170 -0.022 0.000 0.316 54 I C -0.510 175.627 176.117 0.034 0.000 1.001 54 I CA -1.118 60.135 61.300 -0.079 0.000 1.142 54 I CB 1.405 39.378 38.000 -0.046 0.000 1.356 54 I HN 0.652 nan 8.210 nan 0.000 0.524 55 K N 2.688 123.092 120.400 0.008 0.000 2.358 55 K HA 0.642 4.949 4.320 -0.022 0.000 0.260 55 K C -1.138 175.488 176.600 0.043 0.000 0.956 55 K CA -0.618 55.711 56.287 0.070 0.000 0.834 55 K CB 1.795 34.343 32.500 0.081 0.000 1.102 55 K HN 0.688 nan 8.250 nan 0.000 0.431 56 V N 1.020 120.973 119.914 0.066 0.000 3.126 56 V HA 0.664 4.771 4.120 -0.022 0.000 0.314 56 V C -1.031 175.102 176.094 0.065 0.000 1.138 56 V CA -1.367 60.949 62.300 0.027 0.000 1.034 56 V CB 1.738 33.577 31.823 0.026 0.000 1.075 56 V HN 0.631 nan 8.190 nan 0.000 0.442 57 R N 1.263 121.743 120.500 -0.034 0.000 2.229 57 R HA 0.522 4.848 4.340 -0.022 0.000 0.332 57 R C -0.367 176.055 176.300 0.203 0.000 0.989 57 R CA -0.310 55.791 56.100 0.001 0.000 0.842 57 R CB 1.003 30.826 30.300 -0.795 0.000 1.119 57 R HN 0.868 nan 8.270 nan 0.000 0.456 58 Q N 2.738 122.699 119.800 0.269 0.000 2.279 58 Q HA 0.246 4.573 4.340 -0.022 0.000 0.256 58 Q C -1.181 174.933 176.000 0.190 0.000 0.937 58 Q CA -0.258 55.676 55.803 0.218 0.000 0.933 58 Q CB 0.610 29.437 28.738 0.149 0.000 1.189 58 Q HN 0.550 nan 8.270 nan 0.000 0.417 59 Y N 2.102 122.476 120.300 0.122 0.000 2.425 59 Y HA 0.275 4.815 4.550 -0.016 0.000 0.344 59 Y C -0.486 175.461 175.900 0.078 0.000 0.969 59 Y CA -0.840 57.333 58.100 0.122 0.000 1.052 59 Y CB 1.773 40.284 38.460 0.084 0.000 1.215 59 Y HN 0.770 nan 8.280 nan 0.000 0.451 60 D N -0.600 119.921 120.400 0.201 0.000 2.497 60 D HA 0.293 4.920 4.640 -0.022 0.000 0.243 60 D C -0.717 175.653 176.300 0.116 0.000 1.039 60 D CA -0.666 53.413 54.000 0.132 0.000 1.052 60 D CB 1.055 41.906 40.800 0.085 0.000 1.344 60 D HN 0.399 nan 8.370 nan 0.000 0.553 61 Q N -0.771 119.077 119.800 0.081 0.000 2.435 61 Q HA -0.177 4.150 4.340 -0.022 0.000 0.312 61 Q C -0.828 175.214 176.000 0.071 0.000 1.333 61 Q CA 0.560 56.402 55.803 0.065 0.000 0.883 61 Q CB -1.149 27.622 28.738 0.055 0.000 1.170 61 Q HN 0.560 nan 8.270 nan 0.000 0.443 62 I N 0.850 121.463 120.570 0.072 0.000 2.336 62 I HA 0.209 4.365 4.170 -0.022 0.000 0.292 62 I C 0.737 176.874 176.117 0.034 0.000 0.991 62 I CA -0.526 60.808 61.300 0.056 0.000 1.227 62 I CB 1.162 39.193 38.000 0.050 0.000 1.366 62 I HN 0.141 nan 8.210 nan 0.000 0.466 63 L N 7.857 129.095 121.223 0.025 0.000 2.418 63 L HA 0.337 4.664 4.340 -0.022 0.000 0.274 63 L C -0.808 176.067 176.870 0.009 0.000 1.135 63 L CA 0.094 54.945 54.840 0.019 0.000 0.870 63 L CB 0.332 42.400 42.059 0.016 0.000 1.154 63 L HN 0.494 nan 8.230 nan 0.000 0.462 64 I N 4.282 124.860 120.570 0.014 0.000 2.465 64 I HA 0.295 4.451 4.170 -0.022 0.000 0.291 64 I C -0.176 175.951 176.117 0.016 0.000 1.014 64 I CA -0.346 60.960 61.300 0.009 0.000 1.093 64 I CB 1.955 39.961 38.000 0.009 0.000 1.267 64 I HN 0.484 nan 8.210 nan 0.000 0.431 65 E N 6.374 126.578 120.200 0.006 0.000 2.073 65 E HA 0.569 4.906 4.350 -0.022 0.000 0.269 65 E C -1.267 175.333 176.600 -0.001 0.000 0.917 65 E CA -0.455 55.947 56.400 0.002 0.000 0.757 65 E CB 0.860 30.551 29.700 -0.014 0.000 1.111 65 E HN 0.514 nan 8.360 nan 0.000 0.410 66 I N 5.080 125.663 120.570 0.022 0.000 2.339 66 I HA 0.204 4.360 4.170 -0.022 0.000 0.290 66 I C 0.555 176.660 176.117 -0.019 0.000 0.994 66 I CA -0.388 60.932 61.300 0.034 0.000 1.191 66 I CB 0.954 39.009 38.000 0.092 0.000 1.343 66 I HN 0.864 nan 8.210 nan 0.000 0.458 67 C N 3.989 123.259 119.300 -0.051 0.000 0.168 67 C HA -0.264 4.183 4.460 -0.022 0.000 0.017 67 C C 2.260 177.090 174.990 -0.268 0.000 0.171 67 C CA 1.053 59.986 59.018 -0.140 0.000 0.499 67 C CB -1.337 26.338 27.740 -0.108 0.000 3.212 67 C HN 1.072 nan 8.230 nan 0.000 1.118 68 G N 1.434 109.923 108.800 -0.517 0.000 2.603 68 G HA2 0.150 4.096 3.960 -0.022 0.000 0.214 68 G HA3 0.150 4.096 3.960 -0.022 0.000 0.214 68 G C 0.321 175.029 174.900 -0.320 0.000 1.140 68 G CA 0.798 45.681 45.100 -0.363 0.000 0.800 68 G HN 0.916 nan 8.290 nan 0.000 0.533 69 H N 1.064 120.136 119.070 0.003 0.000 2.897 69 H HA 0.262 4.804 4.556 -0.023 0.000 0.347 69 H C -0.228 175.102 175.328 0.004 0.000 1.068 69 H CA 0.402 56.453 56.048 0.004 0.000 1.426 69 H CB 0.593 30.358 29.762 0.005 0.000 1.410 69 H HN 0.155 nan 8.280 nan 0.000 0.597 70 K N 1.173 121.644 120.400 0.118 0.000 2.164 70 K HA 0.759 5.066 4.320 -0.022 0.000 0.258 70 K C -0.608 176.033 176.600 0.069 0.000 0.951 70 K CA -0.875 55.452 56.287 0.066 0.000 0.844 70 K CB 2.335 34.859 32.500 0.040 0.000 1.099 70 K HN 0.729 nan 8.250 nan 0.000 0.435 71 A N 2.510 125.360 122.820 0.050 0.000 2.594 71 A HA 0.726 5.032 4.320 -0.022 0.000 0.291 71 A C -1.499 176.105 177.584 0.033 0.000 1.105 71 A CA -0.743 51.319 52.037 0.041 0.000 0.694 71 A CB 1.333 20.358 19.000 0.042 0.000 1.291 71 A HN 0.639 nan 8.150 nan 0.000 0.410 72 I N 0.748 121.336 120.570 0.031 0.000 2.534 72 I HA 0.651 4.807 4.170 -0.022 0.000 0.288 72 I C 0.283 176.420 176.117 0.034 0.000 1.077 72 I CA 0.092 61.411 61.300 0.032 0.000 1.051 72 I CB 2.008 40.026 38.000 0.031 0.000 1.234 72 I HN 1.121 nan 8.210 nan 0.000 0.425 73 G N 3.757 112.581 108.800 0.039 0.000 2.427 73 G HA2 0.278 4.225 3.960 -0.022 0.000 0.306 73 G HA3 0.278 4.225 3.960 -0.022 0.000 0.306 73 G C -1.292 173.642 174.900 0.057 0.000 1.280 73 G CA -0.402 44.724 45.100 0.043 0.000 0.837 73 G HN 0.325 nan 8.290 nan 0.000 0.482 74 T N 0.556 115.145 114.554 0.058 0.000 2.761 74 T HA 0.511 4.848 4.350 -0.022 0.000 0.296 74 T C -0.248 174.494 174.700 0.071 0.000 0.934 74 T CA -0.041 62.105 62.100 0.076 0.000 1.091 74 T CB 1.306 70.215 68.868 0.069 0.000 0.896 74 T HN 0.492 nan 8.240 nan 0.000 0.515 75 V N 5.089 125.058 119.914 0.092 0.000 2.540 75 V HA 0.447 4.554 4.120 -0.022 0.000 0.302 75 V C -0.262 175.889 176.094 0.095 0.000 1.035 75 V CA -0.862 61.475 62.300 0.063 0.000 0.873 75 V CB 1.809 33.645 31.823 0.021 0.000 0.992 75 V HN 0.739 nan 8.190 nan 0.000 0.428 76 L N 5.394 126.654 121.223 0.061 0.000 2.282 76 L HA 0.614 4.941 4.340 -0.022 0.000 0.288 76 L C -0.490 176.392 176.870 0.019 0.000 1.033 76 L CA -0.496 54.387 54.840 0.071 0.000 0.807 76 L CB 1.872 43.966 42.059 0.058 0.000 1.209 76 L HN 0.365 nan 8.230 nan 0.000 0.423 77 V N 2.494 122.416 119.914 0.014 0.000 2.547 77 V HA 0.960 5.067 4.120 -0.022 0.000 0.299 77 V C 0.454 176.499 176.094 -0.081 0.000 1.040 77 V CA -0.202 62.053 62.300 -0.075 0.000 0.913 77 V CB 1.293 33.011 31.823 -0.175 0.000 0.992 77 V HN 0.957 nan 8.190 nan 0.000 0.449 78 G N 4.588 113.338 108.800 -0.082 0.000 2.341 78 G HA2 0.459 4.406 3.960 -0.022 0.000 0.299 78 G HA3 0.459 4.406 3.960 -0.022 0.000 0.299 78 G C -3.434 171.429 174.900 -0.062 0.000 1.274 78 G CA -0.656 44.400 45.100 -0.073 0.000 0.853 78 G HN 0.448 nan 8.290 nan 0.000 0.493 79 P HA 0.390 nan 4.420 nan 0.000 0.283 79 P C -0.622 176.654 177.300 -0.040 0.000 1.412 79 P CA 0.127 63.198 63.100 -0.048 0.000 0.912 79 P CB 1.148 32.817 31.700 -0.051 0.000 1.132 80 T N 3.334 117.867 114.554 -0.037 0.000 2.912 80 T HA 0.502 4.839 4.350 -0.022 0.000 0.299 80 T C -1.956 172.727 174.700 -0.028 0.000 1.052 80 T CA -2.270 59.812 62.100 -0.029 0.000 0.996 80 T CB 1.459 70.313 68.868 -0.024 0.000 1.070 80 T HN -0.002 nan 8.240 nan 0.000 0.465 81 P HA 0.147 nan 4.420 nan 0.000 0.230 81 P C -0.143 177.146 177.300 -0.019 0.000 1.158 81 P CA 0.419 63.507 63.100 -0.021 0.000 0.769 81 P CB -0.046 31.643 31.700 -0.018 0.000 0.807 82 V N -1.659 118.243 119.914 -0.019 0.000 2.971 82 V HA 0.365 4.471 4.120 -0.022 0.000 0.309 82 V C -0.451 175.632 176.094 -0.018 0.000 1.130 82 V CA -1.223 61.067 62.300 -0.017 0.000 0.964 82 V CB 1.932 33.747 31.823 -0.013 0.000 1.029 82 V HN -0.212 nan 8.190 nan 0.000 0.427 83 N N 2.467 121.156 118.700 -0.018 0.000 2.411 83 N HA 0.549 5.276 4.740 -0.022 0.000 0.259 83 N C -0.874 174.628 175.510 -0.012 0.000 1.103 83 N CA 0.118 53.156 53.050 -0.019 0.000 0.954 83 N CB 1.201 39.675 38.487 -0.021 0.000 1.085 83 N HN 0.656 nan 8.380 nan 0.000 0.485 84 I N 3.286 123.851 120.570 -0.010 0.000 2.433 84 I HA 0.329 4.486 4.170 -0.022 0.000 0.292 84 I C -0.220 175.897 176.117 -0.000 0.000 1.001 84 I CA -0.779 60.518 61.300 -0.004 0.000 1.119 84 I CB 1.710 39.709 38.000 -0.002 0.000 1.289 84 I HN 0.154 nan 8.210 nan 0.000 0.438 85 I N 5.376 125.948 120.570 0.004 0.000 2.330 85 I HA 0.391 4.548 4.170 -0.022 0.000 0.289 85 I C 0.723 176.845 176.117 0.009 0.000 1.001 85 I CA -0.114 61.192 61.300 0.008 0.000 1.193 85 I CB 0.636 38.644 38.000 0.013 0.000 1.345 85 I HN 0.584 nan 8.210 nan 0.000 0.461 86 G N 5.473 114.280 108.800 0.011 0.000 2.531 86 G HA2 0.416 4.362 3.960 -0.022 0.000 0.313 86 G HA3 0.416 4.362 3.960 -0.022 0.000 0.313 86 G C 0.794 175.701 174.900 0.012 0.000 1.238 86 G CA -0.567 44.539 45.100 0.011 0.000 0.994 86 G HN 0.589 nan 8.290 nan 0.000 0.493 87 R N 0.101 120.608 120.500 0.011 0.000 2.193 87 R HA -0.119 4.207 4.340 -0.022 0.000 0.229 87 R C 2.239 178.546 176.300 0.011 0.000 1.110 87 R CA 1.272 57.378 56.100 0.010 0.000 0.988 87 R CB -0.107 30.199 30.300 0.009 0.000 0.871 87 R HN 0.678 nan 8.270 nan 0.000 0.458 88 N N 0.810 119.519 118.700 0.015 0.000 2.289 88 N HA -0.170 4.557 4.740 -0.022 0.000 0.184 88 N C 1.302 176.822 175.510 0.016 0.000 1.016 88 N CA 1.302 54.362 53.050 0.017 0.000 0.872 88 N CB -0.057 38.443 38.487 0.022 0.000 0.973 88 N HN 0.160 nan 8.380 nan 0.000 0.433 89 L N -0.221 121.012 121.223 0.016 0.000 2.357 89 L HA 0.223 4.550 4.340 -0.022 0.000 0.211 89 L C 2.074 178.952 176.870 0.012 0.000 1.075 89 L CA 0.283 55.133 54.840 0.018 0.000 0.830 89 L CB -1.167 40.905 42.059 0.022 0.000 0.996 89 L HN 0.046 nan 8.230 nan 0.000 0.467 90 L N -0.248 120.981 121.223 0.009 0.000 2.127 90 L HA -0.163 4.163 4.340 -0.022 0.000 0.211 90 L C 2.378 179.243 176.870 -0.008 0.000 1.089 90 L CA 1.691 56.533 54.840 0.003 0.000 0.757 90 L CB -1.409 40.653 42.059 0.005 0.000 0.899 90 L HN 0.221 nan 8.230 nan 0.000 0.434 91 T N -1.561 112.991 114.554 -0.004 0.000 2.915 91 T HA -0.159 4.178 4.350 -0.022 0.000 0.269 91 T C 1.875 176.567 174.700 -0.015 0.000 1.071 91 T CA 0.952 63.047 62.100 -0.008 0.000 1.132 91 T CB 0.104 68.972 68.868 0.000 0.000 0.878 91 T HN 0.387 nan 8.240 nan 0.000 0.479 92 Q N 0.238 120.032 119.800 -0.010 0.000 2.212 92 Q HA 0.110 4.436 4.340 -0.022 0.000 0.199 92 Q C 2.108 178.087 176.000 -0.035 0.000 0.950 92 Q CA 0.710 56.507 55.803 -0.011 0.000 0.863 92 Q CB -0.004 28.737 28.738 0.006 0.000 0.944 92 Q HN 0.666 nan 8.270 nan 0.000 0.465 93 I N -3.667 116.873 120.570 -0.051 0.000 3.735 93 I HA 0.311 4.468 4.170 -0.022 0.000 0.310 93 I C 0.812 176.813 176.117 -0.194 0.000 1.270 93 I CA 0.623 61.838 61.300 -0.141 0.000 1.207 93 I CB -0.350 37.587 38.000 -0.105 0.000 1.013 93 I HN 0.155 nan 8.210 nan 0.000 0.452 94 G N 1.864 110.602 108.800 -0.105 0.000 2.198 94 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.260 94 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.260 94 G C 0.438 175.297 174.900 -0.068 0.000 1.025 94 G CA 0.191 45.241 45.100 -0.083 0.000 0.769 94 G HN 0.972 nan 8.290 nan 0.000 0.507 95 A N -0.016 122.771 122.820 -0.055 0.000 2.462 95 A HA 0.709 5.016 4.320 -0.022 0.000 0.243 95 A C 0.901 178.476 177.584 -0.014 0.000 1.076 95 A CA 1.227 53.245 52.037 -0.031 0.000 0.773 95 A CB 0.360 19.351 19.000 -0.015 0.000 1.010 95 A HN 1.864 nan 8.150 nan 0.000 0.493 96 T N 0.369 114.920 114.554 -0.005 0.000 2.893 96 T HA 0.636 4.973 4.350 -0.022 0.000 0.291 96 T C -0.490 174.224 174.700 0.023 0.000 1.028 96 T CA -0.698 61.406 62.100 0.006 0.000 0.995 96 T CB 1.091 69.958 68.868 -0.001 0.000 1.051 96 T HN 0.566 nan 8.240 nan 0.000 0.470 97 L N 2.705 123.953 121.223 0.042 0.000 2.322 97 L HA 0.601 4.927 4.340 -0.022 0.000 0.279 97 L C -0.791 176.134 176.870 0.092 0.000 1.036 97 L CA -0.901 53.984 54.840 0.074 0.000 0.807 97 L CB 1.088 43.213 42.059 0.109 0.000 1.226 97 L HN 0.830 nan 8.230 nan 0.000 0.433 98 N N 4.583 123.347 118.700 0.106 0.000 2.260 98 N HA 0.558 5.285 4.740 -0.022 0.000 0.293 98 N C -1.204 174.402 175.510 0.161 0.000 1.058 98 N CA -0.403 52.685 53.050 0.062 0.000 0.824 98 N CB 2.563 41.048 38.487 -0.004 0.000 1.551 98 N HN 0.450 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574