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 3f1g_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 2 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 3 I N 1.204 121.765 120.570 -0.015 0.000 2.452 3 I HA 0.301 4.472 4.170 0.001 0.000 0.287 3 I C 1.379 177.492 176.117 -0.007 0.000 1.079 3 I CA 0.022 61.318 61.300 -0.007 0.000 1.387 3 I CB 0.277 38.275 38.000 -0.004 0.000 1.404 3 I HN 0.404 nan 8.210 nan 0.000 0.522 4 T N 4.535 119.086 114.554 -0.005 0.000 2.902 4 T HA 0.066 4.417 4.350 0.001 0.000 0.301 4 T C 1.361 176.057 174.700 -0.007 0.000 1.012 4 T CA -0.649 61.447 62.100 -0.006 0.000 1.151 4 T CB 0.725 69.590 68.868 -0.005 0.000 0.946 4 T HN 0.765 nan 8.240 nan 0.000 0.542 5 K N 3.590 123.985 120.400 -0.008 0.000 2.152 5 K HA -0.216 4.104 4.320 0.001 0.000 0.206 5 K C 1.701 178.294 176.600 -0.011 0.000 1.048 5 K CA 2.004 58.285 56.287 -0.009 0.000 0.933 5 K CB -0.614 31.880 32.500 -0.010 0.000 0.721 5 K HN 0.899 nan 8.250 nan 0.000 0.447 6 E N 1.037 121.230 120.200 -0.011 0.000 2.047 6 E HA -0.210 4.140 4.350 0.001 0.000 0.191 6 E C 2.041 178.632 176.600 -0.015 0.000 0.987 6 E CA 1.154 57.546 56.400 -0.014 0.000 0.799 6 E CB -0.035 29.658 29.700 -0.012 0.000 0.752 6 E HN 0.573 nan 8.360 nan 0.000 0.449 7 E N 0.147 120.340 120.200 -0.011 0.000 2.204 7 E HA -0.179 4.172 4.350 0.001 0.000 0.194 7 E C 2.073 178.670 176.600 -0.006 0.000 0.989 7 E CA 0.573 56.967 56.400 -0.009 0.000 0.824 7 E CB 0.160 29.858 29.700 -0.003 0.000 0.756 7 E HN 0.007 nan 8.360 nan 0.000 0.477 8 K N 0.366 120.764 120.400 -0.005 0.000 2.026 8 K HA -0.155 4.166 4.320 0.001 0.000 0.208 8 K C 2.133 178.730 176.600 -0.005 0.000 1.048 8 K CA 1.160 57.446 56.287 -0.001 0.000 0.929 8 K CB -0.001 32.497 32.500 -0.003 0.000 0.713 8 K HN 0.194 nan 8.250 nan 0.000 0.439 9 Q N 0.822 120.612 119.800 -0.015 0.000 2.020 9 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 9 Q C 2.058 178.034 176.000 -0.039 0.000 0.982 9 Q CA 1.270 57.058 55.803 -0.026 0.000 0.838 9 Q CB -0.256 28.465 28.738 -0.029 0.000 0.899 9 Q HN 0.300 nan 8.270 nan 0.000 0.423 10 K N 0.044 120.419 120.400 -0.042 0.000 2.127 10 K HA -0.193 4.128 4.320 0.001 0.000 0.212 10 K C 2.128 178.671 176.600 -0.094 0.000 1.050 10 K CA 1.959 58.208 56.287 -0.064 0.000 0.929 10 K CB -0.284 32.185 32.500 -0.051 0.000 0.715 10 K HN 0.072 nan 8.250 nan 0.000 0.457 11 V N 1.073 120.958 119.914 -0.048 0.000 2.323 11 V HA -0.198 3.923 4.120 0.001 0.000 0.244 11 V C 2.201 178.298 176.094 0.005 0.000 1.041 11 V CA 1.419 63.709 62.300 -0.017 0.000 1.025 11 V CB -0.486 31.387 31.823 0.085 0.000 0.656 11 V HN 0.250 nan 8.190 nan 0.000 0.451 12 I N 0.249 120.828 120.570 0.015 0.000 2.118 12 I HA -0.313 3.858 4.170 0.001 0.000 0.241 12 I C 2.952 179.047 176.117 -0.038 0.000 1.070 12 I CA 1.706 63.014 61.300 0.014 0.000 1.327 12 I CB -0.438 37.554 38.000 -0.013 0.000 1.034 12 I HN 0.371 nan 8.210 nan 0.000 0.405 13 Q N 0.326 120.076 119.800 -0.084 0.000 2.030 13 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 13 Q C 2.057 177.954 176.000 -0.171 0.000 0.986 13 Q CA 1.394 57.129 55.803 -0.112 0.000 0.843 13 Q CB -0.626 28.049 28.738 -0.104 0.000 0.904 13 Q HN 0.507 nan 8.270 nan 0.000 0.420 14 E N -0.458 119.557 120.200 -0.308 0.000 2.331 14 E HA -0.097 4.253 4.350 0.001 0.000 0.199 14 E C 0.986 177.199 176.600 -0.647 0.000 1.008 14 E CA 0.738 56.796 56.400 -0.569 0.000 0.843 14 E CB 0.043 29.205 29.700 -0.897 0.000 0.761 14 E HN 0.408 nan 8.360 nan 0.000 0.507 15 F N -1.127 118.810 119.950 -0.021 0.000 2.798 15 F HA 0.321 4.848 4.527 0.000 0.000 0.328 15 F C 0.698 176.486 175.800 -0.020 0.000 1.098 15 F CA -0.574 57.419 58.000 -0.012 0.000 1.172 15 F CB 0.612 39.608 39.000 -0.005 0.000 1.072 15 F HN -0.215 nan 8.300 nan 0.000 0.555 16 A N 2.101 124.962 122.820 0.068 0.000 2.491 16 A HA 0.145 4.466 4.320 0.001 0.000 0.261 16 A C 1.442 179.033 177.584 0.012 0.000 1.101 16 A CA -0.356 51.660 52.037 -0.034 0.000 0.772 16 A CB 0.003 18.907 19.000 -0.160 0.000 1.043 16 A HN 0.575 nan 8.150 nan 0.000 0.501 17 R N 2.144 122.697 120.500 0.088 0.000 2.319 17 R HA 0.260 4.600 4.340 0.001 0.000 0.204 17 R C -0.649 175.833 176.300 0.303 0.000 0.954 17 R CA 0.361 56.574 56.100 0.188 0.000 1.066 17 R CB -0.561 29.872 30.300 0.220 0.000 0.991 17 R HN 0.885 nan 8.270 nan 0.000 0.486 18 F N -2.779 117.192 119.950 0.035 0.000 2.660 18 F HA 0.452 4.979 4.527 0.001 0.000 0.320 18 F C -3.186 172.625 175.800 0.020 0.000 1.099 18 F CA -2.953 55.061 58.000 0.024 0.000 1.061 18 F CB 0.608 39.623 39.000 0.024 0.000 1.300 18 F HN -0.240 nan 8.300 nan 0.000 0.479 19 P HA 0.236 nan 4.420 nan 0.000 0.257 19 P C 0.843 178.009 177.300 -0.223 0.000 1.162 19 P CA 2.307 65.344 63.100 -0.105 0.000 0.762 19 P CB 0.483 32.190 31.700 0.012 0.000 0.753 20 G N 2.517 111.150 108.800 -0.279 0.000 2.195 20 G HA2 -0.220 3.741 3.960 0.001 0.000 0.224 20 G HA3 -0.220 3.741 3.960 0.001 0.000 0.224 20 G C 0.115 174.772 174.900 -0.404 0.000 0.990 20 G CA -0.046 44.907 45.100 -0.244 0.000 0.639 20 G HN 0.666 nan 8.290 nan 0.000 0.514 21 D N 1.962 121.887 120.400 -0.792 0.000 2.346 21 D HA 0.405 5.045 4.640 0.001 0.000 0.267 21 D C 1.407 177.544 176.300 -0.272 0.000 1.320 21 D CA 0.973 54.514 54.000 -0.765 0.000 0.951 21 D CB 0.303 40.515 40.800 -0.980 0.000 1.079 21 D HN 0.436 nan 8.370 nan 0.000 0.509 22 T N 0.757 115.230 114.554 -0.135 0.000 3.308 22 T HA 0.512 4.862 4.350 0.001 0.000 0.270 22 T C 0.868 175.561 174.700 -0.011 0.000 0.992 22 T CA -0.219 61.846 62.100 -0.057 0.000 0.931 22 T CB 0.268 69.111 68.868 -0.043 0.000 1.142 22 T HN 0.333 nan 8.240 nan 0.000 0.525 23 G N 0.081 108.886 108.800 0.009 0.000 4.260 23 G HA2 0.228 4.188 3.960 0.001 0.000 0.204 23 G HA3 0.228 4.188 3.960 0.001 0.000 0.204 23 G C -0.024 174.911 174.900 0.058 0.000 0.952 23 G CA -0.033 45.086 45.100 0.032 0.000 0.815 23 G HN 0.550 nan 8.290 nan 0.000 0.465 24 S N 0.756 116.504 115.700 0.080 0.000 2.568 24 S HA 0.322 4.793 4.470 0.001 0.000 0.282 24 S C 2.274 176.925 174.600 0.085 0.000 1.338 24 S CA 1.098 59.367 58.200 0.115 0.000 1.045 24 S CB 0.966 64.257 63.200 0.151 0.000 0.873 24 S HN 0.820 nan 8.310 nan 0.000 0.516 25 T N 1.819 116.433 114.554 0.100 0.000 2.778 25 T HA -0.159 4.191 4.350 0.001 0.000 0.269 25 T C 1.337 176.074 174.700 0.062 0.000 1.050 25 T CA 1.581 63.734 62.100 0.089 0.000 1.137 25 T CB -0.541 68.425 68.868 0.165 0.000 0.860 25 T HN 0.770 nan 8.240 nan 0.000 0.468 26 E N 1.696 121.932 120.200 0.060 0.000 2.012 26 E HA -0.115 4.235 4.350 0.001 0.000 0.197 26 E C 2.600 179.187 176.600 -0.022 0.000 1.007 26 E CA 1.524 57.923 56.400 -0.000 0.000 0.816 26 E CB -1.184 28.537 29.700 0.035 0.000 0.762 26 E HN 0.585 nan 8.360 nan 0.000 0.451 27 V N 1.946 121.890 119.914 0.050 0.000 2.252 27 V HA -0.340 3.781 4.120 0.001 0.000 0.249 27 V C 2.618 178.731 176.094 0.032 0.000 1.056 27 V CA 2.434 64.778 62.300 0.073 0.000 1.022 27 V CB -1.266 30.599 31.823 0.069 0.000 0.641 27 V HN 0.194 nan 8.190 nan 0.000 0.445 28 Q N -0.070 119.743 119.800 0.021 0.000 2.096 28 Q HA -0.209 4.131 4.340 0.001 0.000 0.208 28 Q C 2.380 178.378 176.000 -0.003 0.000 0.993 28 Q CA 2.271 58.079 55.803 0.009 0.000 0.862 28 Q CB -0.667 28.074 28.738 0.005 0.000 0.915 28 Q HN 0.573 nan 8.270 nan 0.000 0.416 29 V N 1.106 121.010 119.914 -0.016 0.000 2.215 29 V HA -0.361 3.759 4.120 0.001 0.000 0.246 29 V C 2.349 178.409 176.094 -0.058 0.000 1.047 29 V CA 2.098 64.376 62.300 -0.037 0.000 0.999 29 V CB -1.228 30.562 31.823 -0.054 0.000 0.635 29 V HN 0.532 nan 8.190 nan 0.000 0.450 30 A N -0.671 122.076 122.820 -0.121 0.000 1.915 30 A HA -0.300 4.020 4.320 0.001 0.000 0.220 30 A C 2.156 179.748 177.584 0.014 0.000 1.198 30 A CA 2.570 54.549 52.037 -0.096 0.000 0.647 30 A CB -0.830 18.104 19.000 -0.110 0.000 0.825 30 A HN 0.449 nan 8.150 nan 0.000 0.456 31 L N -0.518 120.722 121.223 0.029 0.000 2.043 31 L HA -0.178 4.163 4.340 0.001 0.000 0.212 31 L C 2.519 179.398 176.870 0.015 0.000 1.075 31 L CA 1.785 56.645 54.840 0.033 0.000 0.752 31 L CB -0.537 41.537 42.059 0.026 0.000 0.891 31 L HN 0.468 nan 8.230 nan 0.000 0.432 32 L N -2.017 119.208 121.223 0.003 0.000 2.044 32 L HA -0.184 4.156 4.340 0.001 0.000 0.205 32 L C 2.301 179.170 176.870 -0.001 0.000 1.075 32 L CA 1.579 56.418 54.840 -0.002 0.000 0.747 32 L CB -1.201 40.854 42.059 -0.007 0.000 0.903 32 L HN 0.219 nan 8.230 nan 0.000 0.435 33 T N 0.736 115.286 114.554 -0.007 0.000 2.721 33 T HA -0.251 4.100 4.350 0.001 0.000 0.268 33 T C 1.786 176.493 174.700 0.011 0.000 1.038 33 T CA 1.716 63.812 62.100 -0.006 0.000 1.145 33 T CB -0.324 68.527 68.868 -0.028 0.000 0.858 33 T HN 0.110 nan 8.240 nan 0.000 0.459 34 L N 0.858 122.093 121.223 0.022 0.000 2.023 34 L HA 0.189 4.529 4.340 0.001 0.000 0.205 34 L C 2.537 179.420 176.870 0.020 0.000 1.073 34 L CA 1.676 56.535 54.840 0.031 0.000 0.745 34 L CB -0.599 41.487 42.059 0.044 0.000 0.900 34 L HN 0.003 nan 8.230 nan 0.000 0.435 35 R N -0.556 119.952 120.500 0.013 0.000 2.120 35 R HA -0.130 4.210 4.340 0.001 0.000 0.234 35 R C 2.262 178.565 176.300 0.005 0.000 1.123 35 R CA 1.658 57.760 56.100 0.004 0.000 0.975 35 R CB -0.303 29.995 30.300 -0.003 0.000 0.866 35 R HN 0.458 nan 8.270 nan 0.000 0.446 36 I N 0.635 121.209 120.570 0.007 0.000 2.113 36 I HA -0.324 3.847 4.170 0.001 0.000 0.238 36 I C 1.723 177.853 176.117 0.022 0.000 1.070 36 I CA 1.812 63.117 61.300 0.009 0.000 1.332 36 I CB -0.467 37.535 38.000 0.004 0.000 1.044 36 I HN 0.356 nan 8.210 nan 0.000 0.402 37 N N 0.199 118.913 118.700 0.024 0.000 2.149 37 N HA -0.195 4.545 4.740 0.001 0.000 0.188 37 N C 1.981 177.516 175.510 0.040 0.000 1.019 37 N CA 0.846 53.915 53.050 0.031 0.000 0.857 37 N CB -0.098 38.406 38.487 0.028 0.000 0.997 37 N HN 0.304 nan 8.380 nan 0.000 0.426 38 R N 1.083 121.604 120.500 0.035 0.000 2.088 38 R HA -0.086 4.255 4.340 0.001 0.000 0.232 38 R C 2.280 178.617 176.300 0.062 0.000 1.136 38 R CA 0.906 57.030 56.100 0.041 0.000 0.926 38 R CB -0.803 29.510 30.300 0.022 0.000 0.837 38 R HN 0.248 nan 8.270 nan 0.000 0.429 39 L N 1.053 122.306 121.223 0.050 0.000 2.189 39 L HA -0.193 4.148 4.340 0.001 0.000 0.214 39 L C 2.246 179.193 176.870 0.130 0.000 1.097 39 L CA 1.639 56.526 54.840 0.079 0.000 0.764 39 L CB -0.749 41.332 42.059 0.037 0.000 0.900 39 L HN 0.208 nan 8.230 nan 0.000 0.436 40 S N -0.220 115.535 115.700 0.091 0.000 2.353 40 S HA -0.239 4.231 4.470 0.001 0.000 0.222 40 S C 1.735 176.399 174.600 0.105 0.000 1.035 40 S CA 1.761 60.017 58.200 0.093 0.000 1.025 40 S CB -0.005 63.235 63.200 0.065 0.000 0.902 40 S HN 0.490 nan 8.310 nan 0.000 0.440 41 E N 0.219 120.478 120.200 0.098 0.000 2.058 41 E HA -0.178 4.173 4.350 0.001 0.000 0.194 41 E C 1.853 178.534 176.600 0.134 0.000 0.997 41 E CA 1.711 58.170 56.400 0.098 0.000 0.801 41 E CB -0.575 29.177 29.700 0.086 0.000 0.746 41 E HN 0.781 nan 8.360 nan 0.000 0.450 42 H N -0.145 118.961 119.070 0.061 0.000 2.431 42 H HA -0.110 4.446 4.556 0.001 0.000 0.297 42 H C 1.624 177.029 175.328 0.129 0.000 1.115 42 H CA 1.712 57.794 56.048 0.056 0.000 1.277 42 H CB -0.114 29.628 29.762 -0.033 0.000 1.372 42 H HN 0.153 nan 8.280 nan 0.000 0.516 43 L N -0.617 120.636 121.223 0.050 0.000 2.209 43 L HA 0.002 4.343 4.340 0.001 0.000 0.207 43 L C 1.942 178.831 176.870 0.031 0.000 1.094 43 L CA 0.590 55.445 54.840 0.025 0.000 0.790 43 L CB -0.228 41.913 42.059 0.137 0.000 0.932 43 L HN 0.083 nan 8.230 nan 0.000 0.447 44 K N 0.456 120.886 120.400 0.050 0.000 2.585 44 K HA -0.082 4.239 4.320 0.001 0.000 0.194 44 K C 1.192 177.792 176.600 0.000 0.000 1.037 44 K CA 0.783 57.089 56.287 0.031 0.000 0.964 44 K CB -0.201 32.324 32.500 0.040 0.000 0.787 44 K HN 0.390 nan 8.250 nan 0.000 0.488 45 V N -4.912 114.999 119.914 -0.006 0.000 3.432 45 V HA 0.281 4.402 4.120 0.001 0.000 0.290 45 V C -0.421 175.465 176.094 -0.348 0.000 1.591 45 V CA -0.526 61.705 62.300 -0.114 0.000 1.069 45 V CB -0.158 31.622 31.823 -0.071 0.000 0.892 45 V HN 0.096 nan 8.190 nan 0.000 0.436 46 H N -0.138 118.820 119.070 -0.187 0.000 2.616 46 H HA 0.517 5.073 4.556 0.001 0.000 0.229 46 H C 1.031 176.243 175.328 -0.194 0.000 1.418 46 H CA -0.518 55.395 56.048 -0.225 0.000 1.248 46 H CB 1.128 30.648 29.762 -0.404 0.000 1.822 46 H HN 0.082 nan 8.280 nan 0.000 0.522 47 K N 0.753 121.103 120.400 -0.083 0.000 2.107 47 K HA -0.167 4.154 4.320 0.001 0.000 0.211 47 K C 1.593 178.081 176.600 -0.186 0.000 1.049 47 K CA 1.296 57.535 56.287 -0.080 0.000 0.927 47 K CB 0.172 32.642 32.500 -0.051 0.000 0.714 47 K HN 0.219 nan 8.250 nan 0.000 0.452 48 K N 0.782 121.046 120.400 -0.227 0.000 2.432 48 K HA -0.054 4.266 4.320 0.001 0.000 0.196 48 K C 0.165 176.399 176.600 -0.609 0.000 1.038 48 K CA 0.384 56.408 56.287 -0.437 0.000 0.986 48 K CB -0.008 32.384 32.500 -0.179 0.000 0.782 48 K HN 0.174 nan 8.250 nan 0.000 0.485 49 D N 1.660 121.880 120.400 -0.300 0.000 2.545 49 D HA -0.046 4.595 4.640 0.001 0.000 0.227 49 D C 0.698 176.975 176.300 -0.039 0.000 1.150 49 D CA 0.074 54.006 54.000 -0.113 0.000 1.046 49 D CB 0.086 40.885 40.800 -0.001 0.000 1.098 49 D HN 0.150 nan 8.370 nan 0.000 0.502 50 H N 1.589 120.769 119.070 0.184 0.000 2.436 50 H HA -0.059 4.497 4.556 0.001 0.000 0.294 50 H C 1.189 176.639 175.328 0.203 0.000 1.048 50 H CA 0.812 56.951 56.048 0.151 0.000 1.353 50 H CB 0.088 29.894 29.762 0.074 0.000 1.414 50 H HN 0.539 nan 8.280 nan 0.000 0.536 51 H N 0.625 119.805 119.070 0.184 0.000 2.321 51 H HA -0.068 4.489 4.556 0.001 0.000 0.300 51 H C 2.425 177.826 175.328 0.122 0.000 1.087 51 H CA 1.694 57.823 56.048 0.135 0.000 1.319 51 H CB -0.041 29.774 29.762 0.088 0.000 1.379 51 H HN 0.143 nan 8.280 nan 0.000 0.501 52 S N -0.364 115.490 115.700 0.257 0.000 2.382 52 S HA -0.231 4.239 4.470 0.001 0.000 0.228 52 S C 2.023 176.725 174.600 0.169 0.000 1.027 52 S CA 1.196 59.502 58.200 0.177 0.000 0.991 52 S CB -0.368 62.953 63.200 0.203 0.000 0.823 52 S HN 0.611 nan 8.310 nan 0.000 0.469 53 H N 1.899 121.046 119.070 0.128 0.000 2.422 53 H HA -0.080 4.476 4.556 0.001 0.000 0.298 53 H C 2.432 177.800 175.328 0.068 0.000 1.098 53 H CA 1.703 57.813 56.048 0.104 0.000 1.315 53 H CB -0.106 29.735 29.762 0.131 0.000 1.382 53 H HN 0.334 nan 8.280 nan 0.000 0.523 54 R N 0.154 120.706 120.500 0.087 0.000 2.080 54 R HA -0.110 4.231 4.340 0.001 0.000 0.236 54 R C 2.689 178.962 176.300 -0.045 0.000 1.137 54 R CA 1.644 57.745 56.100 0.001 0.000 0.943 54 R CB -0.741 29.567 30.300 0.013 0.000 0.846 54 R HN 0.364 nan 8.270 nan 0.000 0.431 55 G N 1.548 110.342 108.800 -0.010 0.000 2.469 55 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 55 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 55 G C 1.392 176.262 174.900 -0.049 0.000 1.150 55 G CA 0.984 46.073 45.100 -0.019 0.000 0.763 55 G HN 0.375 nan 8.290 nan 0.000 0.561 56 L N 0.244 121.421 121.223 -0.077 0.000 2.012 56 L HA -0.029 4.311 4.340 0.001 0.000 0.210 56 L C 2.747 179.538 176.870 -0.132 0.000 1.073 56 L CA 1.591 56.368 54.840 -0.105 0.000 0.748 56 L CB -0.357 41.613 42.059 -0.149 0.000 0.891 56 L HN 0.230 nan 8.230 nan 0.000 0.431 57 L N -1.208 119.896 121.223 -0.199 0.000 2.083 57 L HA -0.252 4.088 4.340 0.001 0.000 0.209 57 L C 2.573 179.398 176.870 -0.074 0.000 1.083 57 L CA 1.740 56.494 54.840 -0.143 0.000 0.752 57 L CB -0.478 41.493 42.059 -0.147 0.000 0.899 57 L HN 0.379 nan 8.230 nan 0.000 0.433 58 M N -1.346 118.217 119.600 -0.061 0.000 2.086 58 M HA -0.262 4.219 4.480 0.001 0.000 0.261 58 M C 2.436 178.716 176.300 -0.032 0.000 1.067 58 M CA 1.846 57.123 55.300 -0.038 0.000 1.116 58 M CB -0.534 32.048 32.600 -0.029 0.000 1.348 58 M HN 0.248 nan 8.290 nan 0.000 0.407 59 M N -0.023 119.556 119.600 -0.035 0.000 2.106 59 M HA -0.199 4.282 4.480 0.001 0.000 0.259 59 M C 2.271 178.557 176.300 -0.023 0.000 1.068 59 M CA 1.434 56.718 55.300 -0.026 0.000 1.100 59 M CB -0.623 31.962 32.600 -0.025 0.000 1.351 59 M HN 0.135 nan 8.290 nan 0.000 0.404 60 V N 0.250 120.145 119.914 -0.030 0.000 2.287 60 V HA -0.226 3.895 4.120 0.001 0.000 0.248 60 V C 2.583 178.669 176.094 -0.014 0.000 1.053 60 V CA 2.227 64.515 62.300 -0.021 0.000 1.027 60 V CB -1.671 30.135 31.823 -0.028 0.000 0.646 60 V HN 0.646 nan 8.190 nan 0.000 0.447 61 G N -1.000 107.789 108.800 -0.018 0.000 2.514 61 G HA2 -0.420 3.540 3.960 0.001 0.000 0.217 61 G HA3 -0.420 3.540 3.960 0.001 0.000 0.217 61 G C 1.464 176.358 174.900 -0.009 0.000 1.198 61 G CA 1.389 46.481 45.100 -0.013 0.000 0.780 61 G HN 0.501 nan 8.290 nan 0.000 0.565 62 Q N 0.118 119.910 119.800 -0.013 0.000 2.029 62 Q HA -0.174 4.166 4.340 0.001 0.000 0.209 62 Q C 2.583 178.580 176.000 -0.005 0.000 0.999 62 Q CA 2.367 58.163 55.803 -0.013 0.000 0.857 62 Q CB -0.390 28.339 28.738 -0.016 0.000 0.926 62 Q HN 0.513 nan 8.270 nan 0.000 0.415 63 R N -0.376 120.123 120.500 -0.002 0.000 2.103 63 R HA -0.224 4.116 4.340 0.001 0.000 0.242 63 R C 2.406 178.720 176.300 0.022 0.000 1.142 63 R CA 1.848 57.953 56.100 0.008 0.000 0.960 63 R CB -0.213 30.090 30.300 0.005 0.000 0.858 63 R HN 0.242 nan 8.270 nan 0.000 0.439 64 R N 0.068 120.578 120.500 0.017 0.000 2.113 64 R HA -0.208 4.132 4.340 0.001 0.000 0.231 64 R C 2.231 178.545 176.300 0.024 0.000 1.129 64 R CA 2.228 58.341 56.100 0.021 0.000 0.915 64 R CB -0.163 30.144 30.300 0.011 0.000 0.837 64 R HN 0.086 nan 8.270 nan 0.000 0.430 65 R N 0.307 120.816 120.500 0.015 0.000 2.154 65 R HA -0.211 4.129 4.340 0.001 0.000 0.236 65 R C 2.230 178.563 176.300 0.055 0.000 1.121 65 R CA 1.957 58.070 56.100 0.021 0.000 0.915 65 R CB -1.254 29.044 30.300 -0.003 0.000 0.856 65 R HN 0.182 nan 8.270 nan 0.000 0.431 66 L N 0.235 121.482 121.223 0.041 0.000 2.103 66 L HA -0.232 4.108 4.340 0.001 0.000 0.215 66 L C 2.229 179.188 176.870 0.149 0.000 1.080 66 L CA 1.695 56.583 54.840 0.080 0.000 0.764 66 L CB -0.711 41.373 42.059 0.040 0.000 0.890 66 L HN 0.192 nan 8.230 nan 0.000 0.435 67 L N -2.125 119.157 121.223 0.099 0.000 2.068 67 L HA -0.095 4.245 4.340 0.001 0.000 0.204 67 L C 2.750 179.579 176.870 -0.068 0.000 1.076 67 L CA 0.690 55.588 54.840 0.095 0.000 0.753 67 L CB -0.468 41.689 42.059 0.164 0.000 0.910 67 L HN 0.115 nan 8.230 nan 0.000 0.439 68 R N -0.567 119.902 120.500 -0.053 0.000 2.119 68 R HA -0.265 4.075 4.340 0.001 0.000 0.246 68 R C 2.204 178.461 176.300 -0.071 0.000 1.146 68 R CA 2.142 58.183 56.100 -0.098 0.000 0.962 68 R CB -0.856 29.428 30.300 -0.027 0.000 0.863 68 R HN 0.336 nan 8.270 nan 0.000 0.442 69 Y N 1.302 121.547 120.300 -0.092 0.000 2.060 69 Y HA -0.292 4.259 4.550 0.001 0.000 0.276 69 Y C 2.326 178.181 175.900 -0.075 0.000 1.127 69 Y CA 1.845 59.905 58.100 -0.066 0.000 1.104 69 Y CB -0.943 37.497 38.460 -0.034 0.000 0.983 69 Y HN 0.007 nan 8.280 nan 0.000 0.483 70 L N 1.233 122.423 121.223 -0.055 0.000 1.991 70 L HA -0.345 3.996 4.340 0.001 0.000 0.221 70 L C 2.616 179.357 176.870 -0.216 0.000 1.079 70 L CA 2.798 57.561 54.840 -0.129 0.000 0.778 70 L CB -1.450 40.672 42.059 0.105 0.000 0.893 70 L HN 0.625 nan 8.230 nan 0.000 0.437 71 Q N -0.497 119.095 119.800 -0.348 0.000 2.173 71 Q HA -0.319 4.021 4.340 0.001 0.000 0.208 71 Q C 2.451 178.272 176.000 -0.297 0.000 0.989 71 Q CA 2.406 57.894 55.803 -0.525 0.000 0.872 71 Q CB -0.264 27.806 28.738 -1.113 0.000 0.909 71 Q HN 0.660 nan 8.270 nan 0.000 0.420 72 R N 0.013 120.342 120.500 -0.285 0.000 2.062 72 R HA -0.173 4.168 4.340 0.001 0.000 0.229 72 R C 2.222 178.388 176.300 -0.223 0.000 1.128 72 R CA 1.693 57.662 56.100 -0.218 0.000 0.960 72 R CB -0.140 30.048 30.300 -0.187 0.000 0.855 72 R HN 0.284 nan 8.270 nan 0.000 0.432 73 E N 0.217 120.212 120.200 -0.342 0.000 2.106 73 E HA -0.161 4.190 4.350 0.001 0.000 0.192 73 E C -0.462 176.032 176.600 -0.176 0.000 0.984 73 E CA 1.433 57.646 56.400 -0.312 0.000 0.806 73 E CB 0.254 29.630 29.700 -0.540 0.000 0.750 73 E HN 0.234 nan 8.360 nan 0.000 0.458 74 D N -1.146 119.167 120.400 -0.145 0.000 2.337 74 D HA 0.100 4.740 4.640 0.001 0.000 0.238 74 D C -2.156 174.142 176.300 -0.002 0.000 1.331 74 D CA -1.815 52.151 54.000 -0.058 0.000 0.967 74 D CB 1.416 42.195 40.800 -0.036 0.000 1.382 74 D HN -0.101 nan 8.370 nan 0.000 0.549 75 P HA -0.150 nan 4.420 nan 0.000 0.216 75 P C 1.110 178.479 177.300 0.115 0.000 1.150 75 P CA 0.925 64.065 63.100 0.068 0.000 0.837 75 P CB 0.725 32.444 31.700 0.033 0.000 0.786 76 E N 0.227 120.463 120.200 0.061 0.000 2.107 76 E HA -0.150 4.201 4.350 0.001 0.000 0.191 76 E C 2.389 179.017 176.600 0.047 0.000 0.982 76 E CA 0.941 57.369 56.400 0.048 0.000 0.809 76 E CB -0.655 29.061 29.700 0.027 0.000 0.756 76 E HN 0.023 nan 8.360 nan 0.000 0.459 77 R N -1.042 119.492 120.500 0.057 0.000 2.073 77 R HA -0.199 4.141 4.340 0.001 0.000 0.234 77 R C 2.348 178.686 176.300 0.063 0.000 1.134 77 R CA 1.582 57.714 56.100 0.054 0.000 0.952 77 R CB -0.631 29.703 30.300 0.058 0.000 0.850 77 R HN 0.318 nan 8.270 nan 0.000 0.433 78 Y N 1.252 121.540 120.300 -0.021 0.000 2.151 78 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 78 Y C 2.339 178.226 175.900 -0.022 0.000 1.166 78 Y CA 2.166 60.251 58.100 -0.025 0.000 1.163 78 Y CB -0.379 38.063 38.460 -0.030 0.000 0.974 78 Y HN 0.014 nan 8.280 nan 0.000 0.511 79 R N 0.977 121.385 120.500 -0.153 0.000 2.097 79 R HA -0.193 4.148 4.340 0.001 0.000 0.236 79 R C 2.348 178.508 176.300 -0.234 0.000 1.135 79 R CA 2.209 58.168 56.100 -0.234 0.000 0.934 79 R CB -1.287 28.983 30.300 -0.050 0.000 0.846 79 R HN 0.470 nan 8.270 nan 0.000 0.431 80 A N -0.241 122.503 122.820 -0.126 0.000 2.067 80 A HA 0.011 4.331 4.320 0.001 0.000 0.217 80 A C 2.046 179.563 177.584 -0.112 0.000 1.156 80 A CA 0.961 52.945 52.037 -0.088 0.000 0.683 80 A CB -0.498 18.485 19.000 -0.028 0.000 0.808 80 A HN 0.366 nan 8.150 nan 0.000 0.455 81 L N -0.143 120.988 121.223 -0.153 0.000 1.994 81 L HA -0.124 4.217 4.340 0.001 0.000 0.208 81 L C 2.168 178.903 176.870 -0.226 0.000 1.071 81 L CA 1.803 56.537 54.840 -0.177 0.000 0.745 81 L CB -0.274 41.701 42.059 -0.139 0.000 0.892 81 L HN 0.436 nan 8.230 nan 0.000 0.431 82 I N -0.287 120.094 120.570 -0.316 0.000 2.179 82 I HA -0.257 3.914 4.170 0.001 0.000 0.242 82 I C 2.410 178.422 176.117 -0.176 0.000 1.088 82 I CA 1.843 62.975 61.300 -0.279 0.000 1.357 82 I CB -0.724 37.016 38.000 -0.434 0.000 1.051 82 I HN 0.584 nan 8.210 nan 0.000 0.409 83 E N 1.229 121.333 120.200 -0.161 0.000 2.097 83 E HA -0.287 4.064 4.350 0.001 0.000 0.196 83 E C 2.009 178.580 176.600 -0.048 0.000 1.000 83 E CA 1.351 57.698 56.400 -0.088 0.000 0.804 83 E CB -0.134 29.524 29.700 -0.071 0.000 0.740 83 E HN 0.360 nan 8.360 nan 0.000 0.454 84 K N 0.339 120.714 120.400 -0.042 0.000 2.057 84 K HA -0.074 4.247 4.320 0.001 0.000 0.207 84 K C 2.230 178.840 176.600 0.017 0.000 1.049 84 K CA 0.967 57.268 56.287 0.024 0.000 0.931 84 K CB -0.287 32.263 32.500 0.082 0.000 0.714 84 K HN 0.311 nan 8.250 nan 0.000 0.440 85 L N -0.078 121.110 121.223 -0.058 0.000 2.592 85 L HA 0.163 4.503 4.340 0.001 0.000 0.227 85 L C 0.624 177.476 176.870 -0.030 0.000 1.127 85 L CA 0.110 54.922 54.840 -0.047 0.000 0.884 85 L CB -0.499 41.494 42.059 -0.110 0.000 1.065 85 L HN 0.195 nan 8.230 nan 0.000 0.457 86 G N 2.265 111.044 108.800 -0.035 0.000 2.274 86 G HA2 -0.243 3.718 3.960 0.001 0.000 0.251 86 G HA3 -0.243 3.718 3.960 0.001 0.000 0.251 86 G C -0.249 174.636 174.900 -0.025 0.000 0.836 86 G CA 0.285 45.368 45.100 -0.027 0.000 1.246 86 G HN 0.322 nan 8.290 nan 0.000 0.355 87 I N 0.287 120.835 120.570 -0.037 0.000 3.567 87 I HA 0.590 4.761 4.170 0.001 0.000 0.302 87 I C 0.827 176.938 176.117 -0.009 0.000 1.158 87 I CA -1.573 59.714 61.300 -0.021 0.000 1.027 87 I CB 1.167 39.152 38.000 -0.025 0.000 1.363 87 I HN 0.221 nan 8.210 nan 0.000 0.480 88 R N 1.553 122.062 120.500 0.015 0.000 3.188 88 R HA -0.133 4.207 4.340 0.001 0.000 0.247 88 R C -0.108 176.205 176.300 0.022 0.000 0.918 88 R CA 0.591 56.711 56.100 0.034 0.000 0.629 88 R CB -2.256 28.082 30.300 0.062 0.000 1.087 88 R HN 0.994 nan 8.270 nan 0.000 0.462 89 G N 0.000 108.810 108.800 0.017 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925