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 3i9d_1_W DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 0.001 0.000 0.893 8 R CA 0.000 56.100 56.100 0.001 0.000 0.921 8 R CB 0.000 30.301 30.300 0.001 0.000 0.687 9 N N 3.000 121.701 118.700 0.002 0.000 2.525 9 N HA 0.319 5.059 4.740 -0.000 0.000 0.271 9 N C -0.771 174.741 175.510 0.004 0.000 1.194 9 N CA -0.342 52.710 53.050 0.003 0.000 0.964 9 N CB 1.401 39.891 38.487 0.006 0.000 1.126 9 N HN 0.120 nan 8.380 nan 0.000 0.452 10 L N 1.684 122.909 121.223 0.004 0.000 2.325 10 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 10 L C 0.336 177.211 176.870 0.009 0.000 1.004 10 L CA -0.137 54.706 54.840 0.005 0.000 0.823 10 L CB 1.667 43.728 42.059 0.003 0.000 1.236 10 L HN 0.679 nan 8.230 nan 0.000 0.415 11 S N 3.269 118.975 115.700 0.010 0.000 2.795 11 S HA 0.011 4.481 4.470 -0.000 0.000 0.236 11 S C 1.623 176.234 174.600 0.017 0.000 0.973 11 S CA 0.837 59.045 58.200 0.014 0.000 0.982 11 S CB -0.387 62.819 63.200 0.011 0.000 0.786 11 S HN 0.839 nan 8.310 nan 0.000 0.538 12 A N 0.833 123.663 122.820 0.016 0.000 2.206 12 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 12 A C 1.813 179.416 177.584 0.031 0.000 1.158 12 A CA 0.491 52.539 52.037 0.019 0.000 0.761 12 A CB -0.417 18.590 19.000 0.012 0.000 0.801 12 A HN 0.581 nan 8.150 nan 0.000 0.473 13 L N -1.109 120.136 121.223 0.036 0.000 2.275 13 L HA 0.002 4.342 4.340 -0.000 0.000 0.215 13 L C 1.909 178.833 176.870 0.090 0.000 1.119 13 L CA 2.202 57.081 54.840 0.065 0.000 0.790 13 L CB -1.093 41.001 42.059 0.058 0.000 0.919 13 L HN 0.352 nan 8.230 nan 0.000 0.443 14 K N 0.367 120.800 120.400 0.054 0.000 2.034 14 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 14 K C 2.253 178.884 176.600 0.052 0.000 1.051 14 K CA 1.603 57.915 56.287 0.041 0.000 0.931 14 K CB -0.136 32.379 32.500 0.025 0.000 0.715 14 K HN 0.231 nan 8.250 nan 0.000 0.446 15 R N 0.259 120.793 120.500 0.057 0.000 2.153 15 R HA -0.215 4.125 4.340 -0.000 0.000 0.252 15 R C 2.305 178.666 176.300 0.102 0.000 1.158 15 R CA 1.830 57.967 56.100 0.062 0.000 0.975 15 R CB -1.203 29.130 30.300 0.055 0.000 0.871 15 R HN 0.639 nan 8.270 nan 0.000 0.450 16 H N 0.529 119.601 119.070 0.002 0.000 2.333 16 H HA 0.025 4.581 4.556 -0.000 0.000 0.302 16 H C 2.016 177.345 175.328 0.002 0.000 1.075 16 H CA 1.147 57.196 56.048 0.002 0.000 1.348 16 H CB 0.290 30.053 29.762 0.002 0.000 1.393 16 H HN 0.099 nan 8.280 nan 0.000 0.509 17 R N 0.394 120.852 120.500 -0.069 0.000 2.117 17 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 17 R C 2.522 178.760 176.300 -0.104 0.000 1.143 17 R CA 1.708 57.730 56.100 -0.131 0.000 0.968 17 R CB -0.327 29.944 30.300 -0.047 0.000 0.863 17 R HN 0.527 nan 8.270 nan 0.000 0.444 18 Q N 0.043 119.814 119.800 -0.048 0.000 2.119 18 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 18 Q C 2.160 178.139 176.000 -0.034 0.000 0.972 18 Q CA 1.405 57.191 55.803 -0.029 0.000 0.847 18 Q CB 0.046 28.782 28.738 -0.003 0.000 0.903 18 Q HN 0.173 nan 8.270 nan 0.000 0.433 19 S N -0.052 115.628 115.700 -0.032 0.000 2.370 19 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 19 S C 1.813 176.381 174.600 -0.054 0.000 1.033 19 S CA 0.982 59.175 58.200 -0.012 0.000 1.011 19 S CB -0.179 63.063 63.200 0.070 0.000 0.852 19 S HN 0.409 nan 8.310 nan 0.000 0.457 20 L N 0.601 121.741 121.223 -0.138 0.000 2.093 20 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 20 L C 2.555 179.382 176.870 -0.072 0.000 1.085 20 L CA 1.249 56.014 54.840 -0.125 0.000 0.755 20 L CB -0.362 41.578 42.059 -0.198 0.000 0.904 20 L HN 0.270 nan 8.230 nan 0.000 0.435 21 K N -0.235 120.125 120.400 -0.065 0.000 2.025 21 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 21 K C 2.221 178.803 176.600 -0.029 0.000 1.049 21 K CA 1.151 57.413 56.287 -0.042 0.000 0.933 21 K CB -0.154 32.324 32.500 -0.036 0.000 0.714 21 K HN 0.213 nan 8.250 nan 0.000 0.438 22 R N 0.724 121.209 120.500 -0.024 0.000 2.080 22 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 22 R C 2.516 178.807 176.300 -0.014 0.000 1.137 22 R CA 1.502 57.593 56.100 -0.015 0.000 0.943 22 R CB -0.359 29.936 30.300 -0.007 0.000 0.846 22 R HN 0.187 nan 8.270 nan 0.000 0.431 23 R N 0.982 121.473 120.500 -0.014 0.000 2.103 23 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 23 R C 2.220 178.512 176.300 -0.013 0.000 1.142 23 R CA 1.364 57.458 56.100 -0.010 0.000 0.960 23 R CB -0.364 29.931 30.300 -0.008 0.000 0.858 23 R HN 0.203 nan 8.270 nan 0.000 0.439 24 L N 1.338 122.549 121.223 -0.019 0.000 2.042 24 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 24 L C 2.216 179.077 176.870 -0.015 0.000 1.076 24 L CA 1.823 56.652 54.840 -0.018 0.000 0.749 24 L CB -0.781 41.264 42.059 -0.022 0.000 0.893 24 L HN 0.277 nan 8.230 nan 0.000 0.432 25 R N 0.148 120.638 120.500 -0.016 0.000 2.070 25 R HA -0.139 4.201 4.340 -0.000 0.000 0.227 25 R C 1.880 178.170 176.300 -0.016 0.000 1.147 25 R CA 1.689 57.779 56.100 -0.016 0.000 0.924 25 R CB -0.650 29.639 30.300 -0.017 0.000 0.827 25 R HN 0.669 nan 8.270 nan 0.000 0.431 26 N N 1.226 119.916 118.700 -0.016 0.000 2.417 26 N HA -0.231 4.509 4.740 -0.000 0.000 0.187 26 N C 1.748 177.250 175.510 -0.013 0.000 1.027 26 N CA 0.847 53.886 53.050 -0.018 0.000 0.891 26 N CB -0.175 38.301 38.487 -0.017 0.000 0.956 26 N HN 0.247 nan 8.380 nan 0.000 0.442 27 K N 1.542 121.936 120.400 -0.010 0.000 2.001 27 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 27 K C 2.213 178.808 176.600 -0.008 0.000 1.048 27 K CA 1.136 57.418 56.287 -0.007 0.000 0.932 27 K CB -0.201 32.295 32.500 -0.006 0.000 0.715 27 K HN 0.173 nan 8.250 nan 0.000 0.437 28 A N 2.836 125.650 122.820 -0.010 0.000 1.844 28 A HA -0.267 4.053 4.320 -0.000 0.000 0.214 28 A C 1.984 179.562 177.584 -0.010 0.000 1.217 28 A CA 2.590 54.621 52.037 -0.009 0.000 0.644 28 A CB -1.053 17.941 19.000 -0.010 0.000 0.850 28 A HN 0.596 nan 8.150 nan 0.000 0.456 29 K N -0.494 119.898 120.400 -0.013 0.000 2.304 29 K HA -0.285 4.035 4.320 -0.000 0.000 0.204 29 K C 1.748 178.340 176.600 -0.013 0.000 1.044 29 K CA 2.024 58.303 56.287 -0.014 0.000 0.932 29 K CB -0.218 32.271 32.500 -0.018 0.000 0.735 29 K HN 0.334 nan 8.250 nan 0.000 0.468 30 K N 2.019 122.412 120.400 -0.012 0.000 1.984 30 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 30 K C 2.189 178.785 176.600 -0.007 0.000 1.046 30 K CA 2.113 58.394 56.287 -0.010 0.000 0.934 30 K CB -0.431 32.065 32.500 -0.008 0.000 0.717 30 K HN 0.338 nan 8.250 nan 0.000 0.438 31 S N -0.012 115.685 115.700 -0.006 0.000 2.469 31 S HA -0.059 4.411 4.470 -0.000 0.000 0.238 31 S C 2.073 176.670 174.600 -0.004 0.000 0.998 31 S CA 0.815 59.013 58.200 -0.004 0.000 0.957 31 S CB -0.483 62.715 63.200 -0.004 0.000 0.764 31 S HN 0.377 nan 8.310 nan 0.000 0.514 32 A N 3.218 126.034 122.820 -0.006 0.000 1.845 32 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 32 A C 2.192 179.773 177.584 -0.005 0.000 1.195 32 A CA 1.567 53.600 52.037 -0.006 0.000 0.616 32 A CB -0.793 18.203 19.000 -0.008 0.000 0.832 32 A HN 0.488 nan 8.150 nan 0.000 0.443 33 I N 0.238 120.805 120.570 -0.006 0.000 2.068 33 I HA -0.335 3.835 4.170 -0.000 0.000 0.238 33 I C 2.178 178.293 176.117 -0.003 0.000 1.046 33 I CA 2.221 63.519 61.300 -0.005 0.000 1.306 33 I CB -1.805 36.192 38.000 -0.005 0.000 1.023 33 I HN 0.347 nan 8.210 nan 0.000 0.399 34 K N 0.518 120.917 120.400 -0.003 0.000 2.107 34 K HA -0.238 4.082 4.320 -0.000 0.000 0.211 34 K C 1.976 178.575 176.600 -0.001 0.000 1.049 34 K CA 2.564 58.850 56.287 -0.002 0.000 0.927 34 K CB -0.547 31.952 32.500 -0.001 0.000 0.714 34 K HN 0.674 nan 8.250 nan 0.000 0.452 35 T N -0.774 113.779 114.554 -0.002 0.000 3.014 35 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 35 T C 1.770 176.469 174.700 -0.002 0.000 1.078 35 T CA 0.227 62.326 62.100 -0.002 0.000 1.135 35 T CB 0.061 68.928 68.868 -0.002 0.000 0.895 35 T HN -0.064 nan 8.240 nan 0.000 0.480 36 L N 1.760 122.982 121.223 -0.002 0.000 2.034 36 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 36 L C 2.853 179.722 176.870 -0.002 0.000 1.074 36 L CA 1.507 56.346 54.840 -0.002 0.000 0.748 36 L CB -1.513 40.544 42.059 -0.003 0.000 0.905 36 L HN 0.313 nan 8.230 nan 0.000 0.439 37 S N -0.322 115.377 115.700 -0.002 0.000 2.440 37 S HA -0.240 4.230 4.470 -0.000 0.000 0.240 37 S C 1.884 176.484 174.600 -0.001 0.000 1.014 37 S CA 1.302 59.502 58.200 -0.001 0.000 0.980 37 S CB -0.141 63.058 63.200 -0.001 0.000 0.775 37 S HN 0.338 nan 8.310 nan 0.000 0.499 38 K N 1.321 121.721 120.400 -0.001 0.000 2.021 38 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 38 K C 2.005 178.605 176.600 -0.001 0.000 1.047 38 K CA 1.000 57.287 56.287 -0.001 0.000 0.943 38 K CB -0.063 32.436 32.500 -0.001 0.000 0.725 38 K HN 0.210 nan 8.250 nan 0.000 0.439 39 K N 0.569 120.969 120.400 -0.001 0.000 2.063 39 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 39 K C 2.150 178.750 176.600 -0.001 0.000 1.048 39 K CA 1.285 57.572 56.287 -0.001 0.000 0.928 39 K CB -0.276 32.223 32.500 -0.001 0.000 0.713 39 K HN 0.174 nan 8.250 nan 0.000 0.442 40 A N 2.653 125.473 122.820 -0.001 0.000 1.848 40 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 40 A C 2.248 179.832 177.584 -0.000 0.000 1.220 40 A CA 2.253 54.289 52.037 -0.001 0.000 0.645 40 A CB -1.179 17.821 19.000 -0.000 0.000 0.842 40 A HN 0.440 nan 8.150 nan 0.000 0.451 41 I N -2.499 118.071 120.570 -0.000 0.000 2.657 41 I HA -0.228 3.942 4.170 -0.000 0.000 0.261 41 I C 2.154 178.271 176.117 0.000 0.000 1.212 41 I CA 2.150 63.450 61.300 0.000 0.000 1.453 41 I CB -0.620 37.380 38.000 0.000 0.000 1.092 41 I HN 0.376 nan 8.210 nan 0.000 0.452 42 Q N 1.360 121.159 119.800 -0.000 0.000 2.435 42 Q HA 0.108 4.448 4.340 -0.000 0.000 0.207 42 Q C 1.734 177.733 176.000 -0.000 0.000 0.956 42 Q CA 1.149 56.952 55.803 -0.000 0.000 0.917 42 Q CB 0.102 28.840 28.738 -0.000 0.000 0.997 42 Q HN 0.684 nan 8.270 nan 0.000 0.497 43 L N -1.959 119.264 121.223 -0.000 0.000 2.685 43 L HA 0.363 4.703 4.340 -0.000 0.000 0.235 43 L C 1.876 178.746 176.870 -0.000 0.000 1.070 43 L CA 0.584 55.424 54.840 -0.000 0.000 0.888 43 L CB -0.204 41.855 42.059 -0.000 0.000 1.203 43 L HN 0.118 nan 8.230 nan 0.000 0.499 44 A N -0.265 122.555 122.820 -0.000 0.000 2.019 44 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 44 A C 2.188 179.772 177.584 0.000 0.000 1.164 44 A CA 1.495 53.532 52.037 0.000 0.000 0.644 44 A CB -0.244 18.756 19.000 0.000 0.000 0.805 44 A HN 0.395 nan 8.150 nan 0.000 0.449 45 Q N -0.649 119.151 119.800 0.000 0.000 2.259 45 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 45 Q C 1.725 177.725 176.000 0.000 0.000 0.938 45 Q CA 1.080 56.883 55.803 0.000 0.000 0.872 45 Q CB -0.007 28.731 28.738 0.000 0.000 0.971 45 Q HN 0.800 nan 8.270 nan 0.000 0.494 46 E N -0.683 119.517 120.200 0.000 0.000 2.515 46 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 46 E C 0.822 177.422 176.600 -0.000 0.000 1.071 46 E CA 0.623 57.023 56.400 -0.000 0.000 0.880 46 E CB -0.253 29.447 29.700 -0.000 0.000 0.828 46 E HN 0.604 nan 8.360 nan 0.000 0.540 47 G N 1.516 110.316 108.800 -0.000 0.000 2.220 47 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.269 47 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.269 47 G C 0.684 175.584 174.900 -0.000 0.000 0.977 47 G CA 0.552 45.652 45.100 -0.000 0.000 0.634 47 G HN 0.196 nan 8.290 nan 0.000 0.539 48 K N 1.323 121.723 120.400 -0.000 0.000 3.386 48 K HA 0.318 4.638 4.320 -0.000 0.000 0.290 48 K C 2.111 178.711 176.600 -0.000 0.000 0.745 48 K CA 1.162 57.449 56.287 -0.000 0.000 1.009 48 K CB -1.228 31.271 32.500 -0.000 0.000 1.031 48 K HN 1.184 nan 8.250 nan 0.000 0.406 49 A N 1.808 124.628 122.820 -0.000 0.000 2.459 49 A HA -0.462 3.858 4.320 -0.000 0.000 0.278 49 A C 2.060 179.644 177.584 -0.000 0.000 3.543 49 A CA 2.929 54.966 52.037 -0.000 0.000 1.018 49 A CB -1.127 17.873 19.000 -0.000 0.000 0.454 49 A HN 0.698 nan 8.150 nan 0.000 0.404 50 E N 0.397 120.597 120.200 -0.000 0.000 2.001 50 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 50 E C 1.845 178.445 176.600 -0.000 0.000 1.002 50 E CA 1.567 57.967 56.400 -0.000 0.000 0.819 50 E CB -0.816 28.883 29.700 -0.000 0.000 0.769 50 E HN 0.857 nan 8.360 nan 0.000 0.454 51 E N 1.209 121.408 120.200 -0.001 0.000 2.279 51 E HA -0.331 4.019 4.350 -0.000 0.000 0.205 51 E C 2.086 178.686 176.600 -0.001 0.000 1.028 51 E CA 1.369 57.769 56.400 -0.001 0.000 0.830 51 E CB -0.434 29.266 29.700 -0.001 0.000 0.736 51 E HN 0.426 nan 8.360 nan 0.000 0.478 52 A N 2.157 124.976 122.820 -0.001 0.000 1.845 52 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 52 A C 2.341 179.925 177.584 -0.001 0.000 1.195 52 A CA 1.394 53.430 52.037 -0.000 0.000 0.616 52 A CB -0.739 18.261 19.000 -0.000 0.000 0.832 52 A HN 0.270 nan 8.150 nan 0.000 0.443 53 L N -0.351 120.871 121.223 -0.000 0.000 2.450 53 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 53 L C 2.430 179.300 176.870 -0.001 0.000 1.149 53 L CA 1.481 56.321 54.840 -0.000 0.000 0.816 53 L CB -0.472 41.587 42.059 -0.000 0.000 0.932 53 L HN 0.541 nan 8.230 nan 0.000 0.449 54 K N 0.773 121.173 120.400 -0.001 0.000 2.167 54 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 54 K C 1.914 178.514 176.600 -0.001 0.000 1.052 54 K CA 0.978 57.264 56.287 -0.001 0.000 0.956 54 K CB 0.268 32.767 32.500 -0.001 0.000 0.735 54 K HN 0.180 nan 8.250 nan 0.000 0.451 55 I N 1.166 121.735 120.570 -0.001 0.000 3.035 55 I HA -0.083 4.087 4.170 -0.000 0.000 0.271 55 I C 2.188 178.304 176.117 -0.001 0.000 1.190 55 I CA 0.592 61.892 61.300 -0.002 0.000 1.472 55 I CB -0.554 37.445 38.000 -0.001 0.000 1.116 55 I HN 0.340 nan 8.210 nan 0.000 0.443 56 M N 0.552 120.151 119.600 -0.001 0.000 2.460 56 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 56 M C 2.202 178.502 176.300 -0.001 0.000 1.071 56 M CA 1.410 56.709 55.300 -0.001 0.000 1.096 56 M CB -0.033 32.567 32.600 -0.000 0.000 1.408 56 M HN 0.172 nan 8.290 nan 0.000 0.463 57 R N -0.077 120.423 120.500 -0.001 0.000 2.087 57 R HA -0.098 4.242 4.340 -0.000 0.000 0.213 57 R C 2.092 178.391 176.300 -0.002 0.000 1.137 57 R CA 0.970 57.069 56.100 -0.001 0.000 1.022 57 R CB -0.167 30.133 30.300 -0.001 0.000 0.920 57 R HN 0.036 nan 8.270 nan 0.000 0.451 58 K N 1.023 121.421 120.400 -0.002 0.000 2.228 58 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 58 K C 1.485 178.083 176.600 -0.004 0.000 1.045 58 K CA 1.872 58.157 56.287 -0.003 0.000 0.931 58 K CB -0.323 32.175 32.500 -0.003 0.000 0.727 58 K HN 0.327 nan 8.250 nan 0.000 0.458 59 A N 0.238 123.056 122.820 -0.003 0.000 1.878 59 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 59 A C 2.056 179.638 177.584 -0.003 0.000 1.192 59 A CA 1.214 53.249 52.037 -0.003 0.000 0.619 59 A CB -0.578 18.421 19.000 -0.002 0.000 0.837 59 A HN 0.511 nan 8.150 nan 0.000 0.446 60 E N 0.079 120.278 120.200 -0.002 0.000 2.333 60 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 60 E C 1.908 178.506 176.600 -0.003 0.000 1.010 60 E CA 1.069 57.468 56.400 -0.002 0.000 0.841 60 E CB -0.061 29.639 29.700 -0.001 0.000 0.757 60 E HN 0.614 nan 8.360 nan 0.000 0.508 61 S N -0.070 115.628 115.700 -0.004 0.000 2.341 61 S HA -0.121 4.349 4.470 -0.000 0.000 0.204 61 S C 1.842 176.438 174.600 -0.008 0.000 1.038 61 S CA 0.949 59.145 58.200 -0.006 0.000 1.013 61 S CB -0.451 62.746 63.200 -0.006 0.000 0.994 61 S HN 0.315 nan 8.310 nan 0.000 0.430 62 L N 1.625 122.842 121.223 -0.009 0.000 2.198 62 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 62 L C 2.284 179.145 176.870 -0.014 0.000 1.084 62 L CA 1.518 56.351 54.840 -0.012 0.000 0.779 62 L CB -0.755 41.298 42.059 -0.010 0.000 0.890 62 L HN 0.459 nan 8.230 nan 0.000 0.439 63 I N -0.399 120.164 120.570 -0.011 0.000 2.060 63 I HA -0.326 3.844 4.170 -0.000 0.000 0.233 63 I C 2.115 178.222 176.117 -0.016 0.000 1.054 63 I CA 1.955 63.249 61.300 -0.011 0.000 1.318 63 I CB -0.546 37.452 38.000 -0.005 0.000 1.054 63 I HN 0.238 nan 8.210 nan 0.000 0.395 64 D N 0.810 121.203 120.400 -0.011 0.000 2.116 64 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 64 D C 2.130 178.415 176.300 -0.025 0.000 0.998 64 D CA 1.357 55.349 54.000 -0.013 0.000 0.836 64 D CB -0.158 40.639 40.800 -0.004 0.000 0.951 64 D HN 0.188 nan 8.370 nan 0.000 0.449 65 K N -0.020 120.367 120.400 -0.022 0.000 2.077 65 K HA -0.236 4.084 4.320 -0.000 0.000 0.213 65 K C 2.007 178.583 176.600 -0.040 0.000 1.051 65 K CA 1.572 57.844 56.287 -0.026 0.000 0.929 65 K CB -0.160 32.329 32.500 -0.020 0.000 0.715 65 K HN 0.157 nan 8.250 nan 0.000 0.451 66 A N 0.192 122.986 122.820 -0.045 0.000 2.016 66 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 66 A C 2.103 179.625 177.584 -0.104 0.000 1.162 66 A CA 1.248 53.248 52.037 -0.062 0.000 0.662 66 A CB -0.287 18.685 19.000 -0.047 0.000 0.812 66 A HN 0.383 nan 8.150 nan 0.000 0.450 67 A N 0.272 123.037 122.820 -0.092 0.000 2.121 67 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 67 A C 1.961 179.419 177.584 -0.210 0.000 1.154 67 A CA 1.504 53.463 52.037 -0.131 0.000 0.679 67 A CB -0.367 18.608 19.000 -0.043 0.000 0.795 67 A HN 0.557 nan 8.150 nan 0.000 0.458 68 K N -0.210 120.108 120.400 -0.136 0.000 2.020 68 K HA -0.092 4.228 4.320 -0.000 0.000 0.212 68 K C 1.497 177.980 176.600 -0.194 0.000 1.050 68 K CA 1.151 57.378 56.287 -0.101 0.000 0.929 68 K CB -0.330 32.139 32.500 -0.052 0.000 0.714 68 K HN 0.475 nan 8.250 nan 0.000 0.443 69 G N -0.256 108.389 108.800 -0.259 0.000 2.695 69 G HA2 0.058 4.018 3.960 -0.000 0.000 0.213 69 G HA3 0.058 4.018 3.960 -0.000 0.000 0.213 69 G C 0.131 174.738 174.900 -0.488 0.000 1.406 69 G CA -0.507 44.443 45.100 -0.250 0.000 1.049 69 G HN 0.084 nan 8.290 nan 0.000 0.573 70 S N 0.060 115.678 115.700 -0.137 0.000 2.881 70 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 70 S C 1.343 175.921 174.600 -0.035 0.000 0.965 70 S CA 0.556 58.759 58.200 0.004 0.000 0.998 70 S CB -0.380 62.855 63.200 0.059 0.000 0.795 70 S HN 0.518 nan 8.310 nan 0.000 0.518 71 T N 1.683 116.156 114.554 -0.135 0.000 3.074 71 T HA 0.238 4.588 4.350 -0.000 0.000 0.181 71 T C 0.593 175.266 174.700 -0.045 0.000 0.714 71 T CA -0.334 61.723 62.100 -0.072 0.000 2.341 71 T CB -0.153 68.668 68.868 -0.078 0.000 2.346 71 T HN 0.238 nan 8.240 nan 0.000 0.391 72 L N 2.752 123.941 121.223 -0.057 0.000 2.389 72 L HA 0.247 4.587 4.340 -0.000 0.000 0.265 72 L C 0.306 177.174 176.870 -0.003 0.000 1.167 72 L CA -0.389 54.444 54.840 -0.012 0.000 1.045 72 L CB -0.218 41.833 42.059 -0.013 0.000 1.351 72 L HN 0.418 nan 8.230 nan 0.000 0.419 73 H N 3.584 122.655 119.070 0.002 0.000 2.136 73 H HA 0.274 4.830 4.556 -0.000 0.000 0.311 73 H C 0.406 175.735 175.328 0.001 0.000 1.737 73 H CA -0.155 55.894 56.048 0.001 0.000 1.439 73 H CB 0.668 30.431 29.762 0.002 0.000 1.733 73 H HN 0.375 nan 8.280 nan 0.000 0.637 74 K N -0.401 120.147 120.400 0.246 0.000 2.402 74 K HA -0.240 4.080 4.320 -0.000 0.000 0.294 74 K C 0.745 177.387 176.600 0.070 0.000 1.526 74 K CA 1.200 57.538 56.287 0.086 0.000 0.866 74 K CB -1.159 31.358 32.500 0.028 0.000 0.934 74 K HN 0.865 nan 8.250 nan 0.000 0.920 75 N N 0.706 119.428 118.700 0.037 0.000 2.523 75 N HA 0.071 4.811 4.740 -0.000 0.000 0.208 75 N C 0.968 176.494 175.510 0.026 0.000 1.313 75 N CA 0.843 53.910 53.050 0.028 0.000 0.853 75 N CB -0.124 38.372 38.487 0.016 0.000 1.090 75 N HN 0.518 nan 8.380 nan 0.000 0.463 76 A N 0.805 123.646 122.820 0.035 0.000 1.911 76 A HA 0.313 4.633 4.320 -0.000 0.000 0.212 76 A C 2.379 179.977 177.584 0.024 0.000 1.189 76 A CA 0.895 52.950 52.037 0.029 0.000 0.639 76 A CB -0.603 18.418 19.000 0.036 0.000 0.839 76 A HN 0.369 nan 8.150 nan 0.000 0.449 77 A N 0.160 122.997 122.820 0.028 0.000 1.978 77 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 77 A C 2.401 179.994 177.584 0.014 0.000 1.170 77 A CA 2.187 54.234 52.037 0.018 0.000 0.636 77 A CB -0.813 18.198 19.000 0.018 0.000 0.810 77 A HN 0.967 nan 8.150 nan 0.000 0.448 78 A N -0.502 122.328 122.820 0.018 0.000 1.872 78 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 78 A C 2.212 179.803 177.584 0.011 0.000 1.187 78 A CA 1.389 53.434 52.037 0.013 0.000 0.614 78 A CB -0.504 18.504 19.000 0.014 0.000 0.826 78 A HN 0.519 nan 8.150 nan 0.000 0.442 79 R N -0.652 119.855 120.500 0.012 0.000 2.211 79 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 79 R C 2.094 178.399 176.300 0.008 0.000 1.144 79 R CA 1.242 57.348 56.100 0.010 0.000 0.992 79 R CB -0.148 30.159 30.300 0.011 0.000 0.869 79 R HN 0.391 nan 8.270 nan 0.000 0.462 80 R N 0.716 121.220 120.500 0.008 0.000 2.046 80 R HA -0.014 4.325 4.340 -0.000 0.000 0.223 80 R C 2.197 178.500 176.300 0.005 0.000 1.179 80 R CA 1.319 57.422 56.100 0.006 0.000 0.952 80 R CB -0.660 29.643 30.300 0.005 0.000 0.843 80 R HN 0.186 nan 8.270 nan 0.000 0.439 81 K N 1.425 121.828 120.400 0.005 0.000 2.052 81 K HA -0.166 4.154 4.320 -0.000 0.000 0.215 81 K C 1.976 178.578 176.600 0.004 0.000 1.053 81 K CA 2.361 58.651 56.287 0.004 0.000 0.934 81 K CB -0.490 32.013 32.500 0.004 0.000 0.717 81 K HN 0.250 nan 8.250 nan 0.000 0.450 82 S N 0.641 116.343 115.700 0.005 0.000 2.559 82 S HA -0.155 4.315 4.470 -0.000 0.000 0.250 82 S C 1.604 176.206 174.600 0.004 0.000 0.977 82 S CA 1.141 59.343 58.200 0.004 0.000 0.958 82 S CB -0.247 62.956 63.200 0.005 0.000 0.751 82 S HN 0.288 nan 8.310 nan 0.000 0.534 83 R N -0.870 119.632 120.500 0.003 0.000 2.197 83 R HA 0.355 4.695 4.340 -0.000 0.000 0.188 83 R C 2.149 178.450 176.300 0.002 0.000 1.015 83 R CA 0.086 56.188 56.100 0.003 0.000 1.132 83 R CB -0.655 29.646 30.300 0.003 0.000 1.134 83 R HN 0.212 nan 8.270 nan 0.000 0.560 84 L N 2.473 123.698 121.223 0.002 0.000 1.965 84 L HA -0.277 4.063 4.340 -0.000 0.000 0.226 84 L C 2.268 179.139 176.870 0.001 0.000 1.083 84 L CA 2.472 57.313 54.840 0.002 0.000 0.790 84 L CB -0.749 41.311 42.059 0.001 0.000 0.898 84 L HN 0.318 nan 8.230 nan 0.000 0.439 85 M N -1.386 118.215 119.600 0.002 0.000 2.200 85 M HA -0.156 4.324 4.480 -0.000 0.000 0.265 85 M C 2.229 178.530 176.300 0.001 0.000 1.066 85 M CA 1.739 57.039 55.300 0.001 0.000 1.127 85 M CB -0.941 31.660 32.600 0.001 0.000 1.379 85 M HN 0.152 nan 8.290 nan 0.000 0.420 86 R N 1.020 121.521 120.500 0.002 0.000 2.226 86 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 86 R C 1.760 178.061 176.300 0.002 0.000 1.161 86 R CA 1.873 57.974 56.100 0.002 0.000 0.997 86 R CB -0.007 30.295 30.300 0.002 0.000 0.870 86 R HN 0.370 nan 8.270 nan 0.000 0.465 87 K N -0.820 119.581 120.400 0.001 0.000 2.325 87 K HA 0.095 4.415 4.320 -0.000 0.000 0.203 87 K C 1.696 178.296 176.600 0.001 0.000 1.128 87 K CA 0.696 56.984 56.287 0.001 0.000 0.931 87 K CB 0.012 32.513 32.500 0.001 0.000 1.125 87 K HN -0.025 nan 8.250 nan 0.000 0.487 88 V N 2.125 122.040 119.914 0.001 0.000 2.527 88 V HA -0.284 3.836 4.120 -0.000 0.000 0.255 88 V C 2.502 178.596 176.094 0.001 0.000 1.081 88 V CA 2.280 64.580 62.300 0.001 0.000 1.092 88 V CB -0.550 31.273 31.823 0.001 0.000 0.673 88 V HN 0.336 nan 8.190 nan 0.000 0.470 89 R N -0.291 120.209 120.500 0.001 0.000 2.062 89 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 89 R C 2.297 178.597 176.300 0.001 0.000 1.128 89 R CA 1.355 57.456 56.100 0.001 0.000 0.960 89 R CB -0.170 30.131 30.300 0.001 0.000 0.855 89 R HN 0.546 nan 8.270 nan 0.000 0.432 90 Q N 0.123 119.923 119.800 0.001 0.000 2.500 90 Q HA -0.063 4.277 4.340 -0.000 0.000 0.213 90 Q C 1.720 177.720 176.000 0.001 0.000 0.974 90 Q CA 0.668 56.471 55.803 0.001 0.000 0.918 90 Q CB 0.260 28.999 28.738 0.001 0.000 0.980 90 Q HN 0.419 nan 8.270 nan 0.000 0.505 91 L N -0.801 120.423 121.223 0.001 0.000 2.513 91 L HA 0.038 4.378 4.340 -0.000 0.000 0.222 91 L C 1.685 178.555 176.870 0.000 0.000 1.096 91 L CA 0.273 55.114 54.840 0.000 0.000 0.857 91 L CB 0.278 42.338 42.059 0.000 0.000 1.026 91 L HN 0.185 nan 8.230 nan 0.000 0.469 92 L N -0.230 120.993 121.223 0.000 0.000 2.556 92 L HA 0.036 4.376 4.340 -0.000 0.000 0.226 92 L C 2.211 179.081 176.870 0.000 0.000 1.089 92 L CA 0.093 54.933 54.840 0.000 0.000 0.864 92 L CB 0.110 42.169 42.059 0.000 0.000 1.067 92 L HN 0.206 nan 8.230 nan 0.000 0.477 93 E N 1.314 121.515 120.200 0.000 0.000 2.512 93 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 93 E C 0.526 177.126 176.600 0.000 0.000 1.083 93 E CA 0.455 56.855 56.400 0.000 0.000 0.873 93 E CB 0.318 30.018 29.700 0.001 0.000 0.897 93 E HN 0.251 nan 8.360 nan 0.000 0.514 94 A N 0.577 123.397 122.820 0.000 0.000 3.219 94 A HA 0.726 5.046 4.320 -0.000 0.000 0.314 94 A C 0.282 177.866 177.584 0.000 0.000 1.081 94 A CA 0.157 52.195 52.037 0.000 0.000 0.995 94 A CB -0.268 18.732 19.000 0.000 0.000 1.067 94 A HN 0.568 nan 8.150 nan 0.000 0.533 95 A N -1.170 121.650 122.820 0.000 0.000 3.317 95 A HA 0.463 4.783 4.320 -0.000 0.000 0.246 95 A C 1.548 179.132 177.584 0.000 0.000 1.408 95 A CA 0.556 52.593 52.037 0.000 0.000 0.638 95 A CB -1.417 17.583 19.000 0.000 0.000 1.546 95 A HN 2.282 nan 8.150 nan 0.000 0.753 96 G N -0.266 108.534 108.800 0.000 0.000 3.678 96 G HA2 0.257 4.217 3.960 -0.000 0.000 0.256 96 G HA3 0.257 4.217 3.960 -0.000 0.000 0.256 96 G C 1.118 176.018 174.900 0.000 0.000 1.999 96 G CA 3.251 48.351 45.100 0.000 0.000 2.210 96 G HN 3.346 nan 8.290 nan 0.000 0.878 97 A N -1.724 121.096 122.820 0.000 0.000 2.435 97 A HA 0.275 4.595 4.320 -0.000 0.000 0.686 97 A C -1.651 175.933 177.584 0.000 0.000 0.138 97 A CA 0.708 52.745 52.037 0.000 0.000 0.024 97 A CB -1.174 17.826 19.000 0.000 0.000 3.974 97 A HN 1.027 nan 8.150 nan 0.000 0.548 98 P HA 0.159 nan 4.420 nan 0.000 0.218 98 P C 0.422 177.722 177.300 0.000 0.000 1.473 98 P CA 0.083 63.183 63.100 0.000 0.000 0.957 98 P CB -0.269 31.431 31.700 0.000 0.000 1.772 99 L N 1.119 122.343 121.223 0.000 0.000 3.301 99 L HA 0.045 4.385 4.340 -0.000 0.000 0.269 99 L C 0.717 177.587 176.870 -0.000 0.000 1.240 99 L CA 0.806 55.646 54.840 0.000 0.000 1.038 99 L CB -1.842 40.217 42.059 -0.000 0.000 1.406 99 L HN 0.212 nan 8.230 nan 0.000 0.409 100 I N -2.272 118.298 120.570 0.000 0.000 1.970 100 I HA 0.195 4.365 4.170 -0.000 0.000 0.317 100 I C 0.418 176.535 176.117 0.000 0.000 2.715 100 I CA -0.057 61.243 61.300 -0.000 0.000 1.019 100 I CB 0.007 38.007 38.000 -0.000 0.000 2.152 100 I HN -0.055 nan 8.210 nan 0.000 0.650 101 G N 4.651 113.451 108.800 0.000 0.000 3.707 101 G HA2 0.425 4.385 3.960 -0.000 0.000 0.286 101 G HA3 0.425 4.385 3.960 -0.000 0.000 0.286 101 G C 1.016 175.917 174.900 0.000 0.000 1.112 101 G CA 0.142 45.242 45.100 0.000 0.000 0.861 101 G HN 1.393 nan 8.290 nan 0.000 0.534 102 G N 0.225 109.025 108.800 0.000 0.000 2.743 102 G HA2 0.088 4.048 3.960 -0.000 0.000 0.222 102 G HA3 0.088 4.048 3.960 -0.000 0.000 0.222 102 G C 1.121 176.021 174.900 -0.000 0.000 1.085 102 G CA 1.556 46.656 45.100 -0.000 0.000 0.716 102 G HN 0.831 nan 8.290 nan 0.000 0.604 103 G N -1.049 107.751 108.800 0.000 0.000 3.680 103 G HA2 0.271 4.231 3.960 -0.000 0.000 0.211 103 G HA3 0.271 4.231 3.960 -0.000 0.000 0.211 103 G C 0.025 174.925 174.900 0.001 0.000 1.509 103 G CA 0.212 45.312 45.100 0.000 0.000 0.868 103 G HN 0.416 nan 8.290 nan 0.000 0.759 104 L N 3.489 124.713 121.223 0.001 0.000 2.426 104 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 104 L C 0.400 177.271 176.870 0.001 0.000 1.169 104 L CA -0.659 54.182 54.840 0.001 0.000 0.836 104 L CB 1.207 43.267 42.059 0.001 0.000 1.112 104 L HN 0.335 nan 8.230 nan 0.000 0.465 105 S N 4.051 119.751 115.700 0.001 0.000 2.509 105 S HA 1.000 5.470 4.470 -0.000 0.000 0.297 105 S C -0.404 174.197 174.600 0.001 0.000 1.118 105 S CA -0.043 58.158 58.200 0.001 0.000 1.074 105 S CB 1.601 64.802 63.200 0.001 0.000 1.038 105 S HN 1.398 nan 8.310 nan 0.000 0.498 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486