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 3li7_1_A DATA FIRST_RESID 4 DATA SEQUENCE FGGYSERXXH QANPEFLNLA HYATSTWSAQ QPGKTHFDTV AEVVKVETQV DATA SEQUENCE VAGTNYRLTL KVAESTcELT STYNKDTcLP KADAAHRTcT TVVFENLQGD DATA SEQUENCE KSVSPFEcEA A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.788 175.800 -0.019 0.000 0.967 4 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 4 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 5 G N 0.599 109.379 108.800 -0.033 0.000 2.168 5 G HA2 0.377 4.337 3.960 0.001 0.000 0.257 5 G HA3 0.377 4.337 3.960 0.001 0.000 0.257 5 G C 1.111 175.969 174.900 -0.071 0.000 0.997 5 G CA 1.050 46.125 45.100 -0.042 0.000 0.708 5 G HN 3.063 nan 8.290 nan 0.000 0.520 6 G N -2.043 106.701 108.800 -0.093 0.000 2.749 6 G HA2 0.581 4.541 3.960 0.001 0.000 0.300 6 G HA3 0.581 4.541 3.960 0.001 0.000 0.300 6 G C -1.041 173.758 174.900 -0.169 0.000 1.352 6 G CA -1.051 43.980 45.100 -0.116 0.000 0.789 6 G HN 0.300 nan 8.290 nan 0.000 0.509 7 Y N 0.739 121.028 120.300 -0.017 0.000 2.393 7 Y HA 0.483 5.034 4.550 0.002 0.000 0.338 7 Y C 0.992 176.874 175.900 -0.028 0.000 1.029 7 Y CA 0.228 58.311 58.100 -0.028 0.000 1.239 7 Y CB 1.608 40.042 38.460 -0.043 0.000 1.170 7 Y HN 0.314 nan 8.280 nan 0.000 0.515 8 S N 4.040 119.816 115.700 0.127 0.000 2.438 8 S HA 0.160 4.631 4.470 0.001 0.000 0.293 8 S C -0.219 174.418 174.600 0.061 0.000 1.141 8 S CA -0.813 57.429 58.200 0.070 0.000 1.080 8 S CB 0.384 63.611 63.200 0.045 0.000 0.978 8 S HN 0.784 nan 8.310 nan 0.000 0.479 9 E N 3.074 123.290 120.200 0.027 0.000 2.397 9 E HA 0.295 4.645 4.350 0.001 0.000 0.254 9 E C 0.020 176.617 176.600 -0.004 0.000 1.231 9 E CA -0.365 56.026 56.400 -0.016 0.000 0.954 9 E CB 0.471 30.150 29.700 -0.036 0.000 1.024 9 E HN 0.526 nan 8.360 nan 0.000 0.481 14 Q N 1.724 121.152 119.800 -0.619 0.000 2.331 14 Q HA 0.363 4.704 4.340 0.001 0.000 0.203 14 Q C 1.824 177.755 176.000 -0.114 0.000 0.944 14 Q CA 0.939 56.537 55.803 -0.342 0.000 0.892 14 Q CB 0.051 28.522 28.738 -0.444 0.000 0.983 14 Q HN 0.329 nan 8.270 nan 0.000 0.482 15 A N 1.765 124.531 122.820 -0.091 0.000 2.167 15 A HA -0.051 4.270 4.320 0.001 0.000 0.214 15 A C 0.983 178.546 177.584 -0.034 0.000 1.151 15 A CA 0.138 52.148 52.037 -0.046 0.000 0.735 15 A CB -0.260 18.718 19.000 -0.037 0.000 0.802 15 A HN 0.355 nan 8.150 nan 0.000 0.467 16 N N 0.475 119.163 118.700 -0.020 0.000 2.401 16 N HA 0.171 4.911 4.740 0.001 0.000 0.255 16 N C -2.146 173.297 175.510 -0.113 0.000 1.110 16 N CA -1.564 51.413 53.050 -0.121 0.000 0.949 16 N CB 1.312 39.629 38.487 -0.283 0.000 1.110 16 N HN -0.058 nan 8.380 nan 0.000 0.490 17 P HA -0.095 nan 4.420 nan 0.000 0.217 17 P C 0.915 178.178 177.300 -0.063 0.000 1.150 17 P CA 0.915 63.981 63.100 -0.056 0.000 0.832 17 P CB 0.445 32.112 31.700 -0.056 0.000 0.787 18 E N -1.102 118.990 120.200 -0.181 0.000 2.110 18 E HA -0.160 4.190 4.350 0.001 0.000 0.193 18 E C 1.503 178.094 176.600 -0.015 0.000 0.988 18 E CA 1.293 57.597 56.400 -0.160 0.000 0.804 18 E CB -0.816 28.713 29.700 -0.284 0.000 0.745 18 E HN 0.141 nan 8.360 nan 0.000 0.458 19 F N -0.308 119.667 119.950 0.042 0.000 2.234 19 F HA 0.031 4.558 4.527 0.001 0.000 0.296 19 F C 2.010 177.841 175.800 0.052 0.000 1.089 19 F CA 0.416 58.446 58.000 0.049 0.000 1.343 19 F CB -0.981 38.052 39.000 0.054 0.000 1.040 19 F HN 0.120 nan 8.300 nan 0.000 0.498 20 L N 0.753 122.112 121.223 0.226 0.000 2.046 20 L HA -0.184 4.157 4.340 0.001 0.000 0.208 20 L C 1.900 178.897 176.870 0.213 0.000 1.077 20 L CA 1.773 56.714 54.840 0.169 0.000 0.747 20 L CB -1.097 41.048 42.059 0.144 0.000 0.896 20 L HN -0.036 nan 8.230 nan 0.000 0.432 21 N N -0.857 117.956 118.700 0.188 0.000 2.223 21 N HA -0.150 4.591 4.740 0.001 0.000 0.185 21 N C 1.640 177.280 175.510 0.217 0.000 1.016 21 N CA 1.039 54.203 53.050 0.190 0.000 0.863 21 N CB -0.346 38.199 38.487 0.097 0.000 0.983 21 N HN 0.213 nan 8.380 nan 0.000 0.429 22 L N 0.442 121.787 121.223 0.203 0.000 2.179 22 L HA 0.149 4.489 4.340 0.001 0.000 0.208 22 L C 2.023 179.017 176.870 0.206 0.000 1.096 22 L CA 0.850 55.823 54.840 0.222 0.000 0.779 22 L CB -1.024 41.165 42.059 0.217 0.000 0.922 22 L HN 0.093 nan 8.230 nan 0.000 0.443 23 A N -1.770 121.130 122.820 0.133 0.000 1.930 23 A HA -0.196 4.125 4.320 0.001 0.000 0.217 23 A C 2.202 179.783 177.584 -0.005 0.000 1.175 23 A CA 1.250 53.300 52.037 0.022 0.000 0.627 23 A CB -0.635 18.331 19.000 -0.057 0.000 0.815 23 A HN 0.479 nan 8.150 nan 0.000 0.443 24 H N -2.327 116.804 119.070 0.101 0.000 2.299 24 H HA -0.131 4.425 4.556 0.001 0.000 0.302 24 H C 2.040 177.419 175.328 0.084 0.000 1.078 24 H CA 2.001 58.096 56.048 0.077 0.000 1.323 24 H CB -0.706 29.094 29.762 0.063 0.000 1.381 24 H HN 0.650 nan 8.280 nan 0.000 0.498 25 Y N 1.567 121.964 120.300 0.161 0.000 2.102 25 Y HA -0.301 4.250 4.550 0.001 0.000 0.280 25 Y C 2.637 178.602 175.900 0.109 0.000 1.178 25 Y CA 1.830 59.992 58.100 0.105 0.000 1.146 25 Y CB -0.615 37.895 38.460 0.083 0.000 0.968 25 Y HN 0.157 nan 8.280 nan 0.000 0.504 26 A N -0.716 122.091 122.820 -0.021 0.000 1.877 26 A HA -0.181 4.140 4.320 0.001 0.000 0.216 26 A C 2.259 179.831 177.584 -0.020 0.000 1.186 26 A CA 2.383 54.369 52.037 -0.085 0.000 0.620 26 A CB -1.377 17.643 19.000 0.032 0.000 0.822 26 A HN 0.535 nan 8.150 nan 0.000 0.443 27 T N 0.581 115.157 114.554 0.038 0.000 2.737 27 T HA -0.150 4.201 4.350 0.001 0.000 0.265 27 T C 2.401 177.217 174.700 0.195 0.000 1.038 27 T CA 2.064 64.241 62.100 0.128 0.000 1.144 27 T CB -0.488 68.430 68.868 0.083 0.000 0.866 27 T HN 0.785 nan 8.240 nan 0.000 0.434 28 S N 1.432 117.202 115.700 0.116 0.000 2.356 28 S HA -0.148 4.322 4.470 0.001 0.000 0.223 28 S C 2.220 176.903 174.600 0.139 0.000 1.032 28 S CA 1.631 59.909 58.200 0.131 0.000 1.005 28 S CB -1.280 61.886 63.200 -0.057 0.000 0.867 28 S HN 0.423 nan 8.310 nan 0.000 0.449 29 T N 0.797 115.326 114.554 -0.041 0.000 2.720 29 T HA -0.132 4.219 4.350 0.001 0.000 0.268 29 T C 1.183 175.908 174.700 0.043 0.000 1.037 29 T CA 1.648 63.693 62.100 -0.093 0.000 1.144 29 T CB -0.501 68.107 68.868 -0.432 0.000 0.864 29 T HN 0.694 nan 8.240 nan 0.000 0.444 30 W N 2.271 123.525 121.300 -0.077 0.000 2.418 30 W HA -0.160 4.500 4.660 0.000 0.000 0.319 30 W C 2.814 179.333 176.519 0.001 0.000 1.183 30 W CA 1.806 59.130 57.345 -0.036 0.000 1.327 30 W CB -0.880 28.558 29.460 -0.036 0.000 1.163 30 W HN 0.274 nan 8.180 nan 0.000 0.479 31 S N 0.983 116.658 115.700 -0.042 0.000 2.407 31 S HA -0.288 4.183 4.470 0.001 0.000 0.235 31 S C 1.972 176.392 174.600 -0.301 0.000 1.036 31 S CA 1.847 59.846 58.200 -0.336 0.000 1.013 31 S CB -1.394 61.851 63.200 0.076 0.000 0.820 31 S HN 0.440 nan 8.310 nan 0.000 0.476 32 A N 1.966 124.714 122.820 -0.119 0.000 1.908 32 A HA -0.155 4.166 4.320 0.001 0.000 0.218 32 A C 2.285 179.743 177.584 -0.209 0.000 1.181 32 A CA 1.585 53.533 52.037 -0.147 0.000 0.627 32 A CB -0.830 18.200 19.000 0.051 0.000 0.818 32 A HN 0.745 nan 8.150 nan 0.000 0.445 33 Q N -0.126 119.534 119.800 -0.234 0.000 2.482 33 Q HA 0.011 4.352 4.340 0.001 0.000 0.209 33 Q C -0.044 175.769 176.000 -0.312 0.000 0.961 33 Q CA 0.174 55.839 55.803 -0.230 0.000 0.945 33 Q CB 0.034 28.659 28.738 -0.188 0.000 1.012 33 Q HN 0.574 nan 8.270 nan 0.000 0.515 34 Q N 2.024 121.559 119.800 -0.440 0.000 2.288 34 Q HA 0.239 4.580 4.340 0.001 0.000 0.254 34 Q C -2.095 173.749 176.000 -0.260 0.000 0.932 34 Q CA -1.746 53.795 55.803 -0.436 0.000 0.902 34 Q CB 0.532 28.881 28.738 -0.647 0.000 1.203 34 Q HN 0.108 nan 8.270 nan 0.000 0.415 35 P HA 0.148 nan 4.420 nan 0.000 0.277 35 P C 0.533 177.771 177.300 -0.104 0.000 1.240 35 P CA 0.331 63.356 63.100 -0.124 0.000 0.798 35 P CB 1.083 32.728 31.700 -0.092 0.000 0.979 36 G N 1.384 110.136 108.800 -0.081 0.000 2.507 36 G HA2 -0.282 3.678 3.960 0.001 0.000 0.240 36 G HA3 -0.282 3.678 3.960 0.001 0.000 0.240 36 G C 0.367 175.230 174.900 -0.061 0.000 1.119 36 G CA 0.544 45.608 45.100 -0.059 0.000 0.664 36 G HN 0.646 nan 8.290 nan 0.000 0.516 37 K N 1.653 121.999 120.400 -0.090 0.000 2.451 37 K HA 0.464 4.784 4.320 0.001 0.000 0.280 37 K C 1.717 178.260 176.600 -0.096 0.000 1.020 37 K CA 1.035 57.270 56.287 -0.086 0.000 1.008 37 K CB 0.951 33.366 32.500 -0.141 0.000 0.917 37 K HN 0.521 nan 8.250 nan 0.000 0.478 38 T N -0.863 113.673 114.554 -0.031 0.000 2.978 38 T HA 0.151 4.502 4.350 0.001 0.000 0.248 38 T C 0.195 174.776 174.700 -0.197 0.000 1.018 38 T CA 0.062 62.116 62.100 -0.076 0.000 1.026 38 T CB -0.132 68.753 68.868 0.029 0.000 1.032 38 T HN 0.477 nan 8.240 nan 0.000 0.485 39 H N -0.279 118.700 119.070 -0.152 0.000 2.616 39 H HA 0.623 5.180 4.556 0.002 0.000 0.353 39 H C -0.872 174.362 175.328 -0.156 0.000 1.170 39 H CA -1.504 54.463 56.048 -0.136 0.000 1.212 39 H CB 0.562 30.315 29.762 -0.014 0.000 1.653 39 H HN 0.078 nan 8.280 nan 0.000 0.537 40 F N 0.818 120.836 119.950 0.112 0.000 2.459 40 F HA 0.104 4.631 4.527 0.000 0.000 0.346 40 F C 0.780 176.643 175.800 0.105 0.000 1.128 40 F CA 0.203 58.248 58.000 0.075 0.000 1.268 40 F CB 0.430 39.469 39.000 0.064 0.000 1.161 40 F HN 0.433 nan 8.300 nan 0.000 0.583 41 D N 0.614 121.202 120.400 0.313 0.000 2.253 41 D HA 0.342 4.983 4.640 0.001 0.000 0.249 41 D C 0.064 176.505 176.300 0.234 0.000 1.049 41 D CA 0.091 54.233 54.000 0.237 0.000 0.929 41 D CB 1.716 42.669 40.800 0.255 0.000 1.176 41 D HN 0.475 nan 8.370 nan 0.000 0.437 42 T N -0.367 114.292 114.554 0.175 0.000 2.742 42 T HA 0.455 4.806 4.350 0.001 0.000 0.282 42 T C -1.058 173.684 174.700 0.070 0.000 1.025 42 T CA -0.571 61.627 62.100 0.164 0.000 1.020 42 T CB 1.012 69.996 68.868 0.194 0.000 1.317 42 T HN -0.020 nan 8.240 nan 0.000 0.538 43 V N 2.709 122.616 119.914 -0.012 0.000 2.406 43 V HA 0.563 4.683 4.120 0.001 0.000 0.272 43 V C 1.122 177.204 176.094 -0.021 0.000 1.043 43 V CA 0.169 62.389 62.300 -0.135 0.000 0.915 43 V CB 0.565 32.095 31.823 -0.489 0.000 0.988 43 V HN 1.045 nan 8.190 nan 0.000 0.466 44 A N 4.164 126.979 122.820 -0.009 0.000 1.901 44 A HA 0.284 4.605 4.320 0.001 0.000 0.210 44 A C 0.788 178.376 177.584 0.006 0.000 1.208 44 A CA 0.532 52.577 52.037 0.014 0.000 0.644 44 A CB 0.208 19.217 19.000 0.015 0.000 0.863 44 A HN 0.778 nan 8.150 nan 0.000 0.454 45 E N -0.876 119.319 120.200 -0.007 0.000 2.388 45 E HA 0.427 4.777 4.350 0.001 0.000 0.289 45 E C -1.920 174.684 176.600 0.007 0.000 0.944 45 E CA -0.576 55.827 56.400 0.005 0.000 0.792 45 E CB 2.026 31.738 29.700 0.019 0.000 1.239 45 E HN -0.011 nan 8.360 nan 0.000 0.412 46 V N 5.189 125.122 119.914 0.032 0.000 2.405 46 V HA 0.054 4.175 4.120 0.001 0.000 0.264 46 V C 1.027 177.217 176.094 0.160 0.000 1.048 46 V CA 0.025 62.368 62.300 0.071 0.000 0.966 46 V CB 0.851 32.743 31.823 0.115 0.000 1.015 46 V HN 0.675 nan 8.190 nan 0.000 0.477 47 V N 3.960 123.913 119.914 0.065 0.000 2.341 47 V HA 0.142 4.262 4.120 0.001 0.000 0.240 47 V C 0.821 176.787 176.094 -0.213 0.000 1.035 47 V CA 1.105 63.419 62.300 0.023 0.000 1.033 47 V CB -0.063 31.734 31.823 -0.044 0.000 0.678 47 V HN 0.794 nan 8.190 nan 0.000 0.464 48 K N -0.162 120.094 120.400 -0.241 0.000 2.469 48 K HA 0.638 4.959 4.320 0.001 0.000 0.254 48 K C -2.126 174.301 176.600 -0.288 0.000 0.939 48 K CA -0.413 55.644 56.287 -0.383 0.000 0.812 48 K CB 2.814 35.137 32.500 -0.294 0.000 1.301 48 K HN 0.004 nan 8.250 nan 0.000 0.433 49 V N 3.063 122.781 119.914 -0.326 0.000 2.524 49 V HA 0.311 4.432 4.120 0.001 0.000 0.297 49 V C -1.311 174.597 176.094 -0.311 0.000 1.035 49 V CA -0.766 61.311 62.300 -0.371 0.000 0.867 49 V CB 1.628 33.076 31.823 -0.624 0.000 1.004 49 V HN 0.781 nan 8.190 nan 0.000 0.426 50 E N 2.788 122.834 120.200 -0.257 0.000 2.155 50 E HA 0.535 4.886 4.350 0.001 0.000 0.264 50 E C -0.114 176.543 176.600 0.096 0.000 0.886 50 E CA -0.536 55.803 56.400 -0.102 0.000 0.752 50 E CB 2.165 31.733 29.700 -0.219 0.000 1.133 50 E HN 0.799 nan 8.360 nan 0.000 0.414 51 T N 0.508 115.142 114.554 0.134 0.000 2.862 51 T HA 0.432 4.782 4.350 0.001 0.000 0.276 51 T C -0.122 174.665 174.700 0.146 0.000 0.974 51 T CA -0.805 61.390 62.100 0.158 0.000 0.966 51 T CB 1.554 70.475 68.868 0.088 0.000 1.072 51 T HN 0.466 nan 8.240 nan 0.000 0.538 52 Q N 0.832 120.630 119.800 -0.004 0.000 2.597 52 Q HA 0.369 4.710 4.340 0.001 0.000 0.227 52 Q C -1.798 174.133 176.000 -0.116 0.000 0.803 52 Q CA -0.578 55.100 55.803 -0.208 0.000 1.030 52 Q CB 1.503 29.802 28.738 -0.731 0.000 1.559 52 Q HN 0.704 nan 8.270 nan 0.000 0.481 53 V N 3.033 122.906 119.914 -0.068 0.000 2.673 53 V HA 0.156 4.277 4.120 0.001 0.000 0.303 53 V C 0.082 176.158 176.094 -0.031 0.000 1.046 53 V CA 0.074 62.358 62.300 -0.027 0.000 1.126 53 V CB 1.239 33.057 31.823 -0.008 0.000 0.934 53 V HN 0.553 nan 8.190 nan 0.000 0.487 54 V N 4.412 124.326 119.914 -0.001 0.000 2.376 54 V HA 0.759 4.880 4.120 0.001 0.000 0.287 54 V C 0.182 176.325 176.094 0.082 0.000 1.015 54 V CA -0.260 62.057 62.300 0.028 0.000 0.834 54 V CB 1.388 33.206 31.823 -0.008 0.000 1.001 54 V HN 1.040 nan 8.190 nan 0.000 0.428 55 A N 3.803 126.702 122.820 0.131 0.000 2.356 55 A HA 1.037 5.358 4.320 0.001 0.000 0.310 55 A C 0.071 177.759 177.584 0.174 0.000 1.075 55 A CA 0.129 52.240 52.037 0.123 0.000 0.746 55 A CB 1.848 20.881 19.000 0.055 0.000 1.221 55 A HN 1.364 nan 8.150 nan 0.000 0.443 56 G N -0.187 108.693 108.800 0.133 0.000 2.321 56 G HA2 0.577 4.538 3.960 0.001 0.000 0.296 56 G HA3 0.577 4.538 3.960 0.001 0.000 0.296 56 G C -1.179 173.659 174.900 -0.104 0.000 1.287 56 G CA -0.059 44.966 45.100 -0.125 0.000 0.846 56 G HN 0.962 nan 8.290 nan 0.000 0.508 57 T N 1.221 115.570 114.554 -0.341 0.000 2.971 57 T HA 0.510 4.860 4.350 0.001 0.000 0.304 57 T C -0.903 173.612 174.700 -0.308 0.000 1.038 57 T CA -0.673 61.246 62.100 -0.301 0.000 1.007 57 T CB 1.503 70.089 68.868 -0.469 0.000 1.055 57 T HN 0.407 nan 8.240 nan 0.000 0.451 58 N N 2.076 120.687 118.700 -0.148 0.000 2.419 58 N HA 0.319 5.060 4.740 0.001 0.000 0.264 58 N C -1.338 174.047 175.510 -0.209 0.000 1.031 58 N CA -0.198 52.847 53.050 -0.008 0.000 0.951 58 N CB 0.521 39.058 38.487 0.084 0.000 1.101 58 N HN 0.537 nan 8.380 nan 0.000 0.488 59 Y N 1.202 121.519 120.300 0.030 0.000 2.491 59 Y HA 0.295 4.846 4.550 0.001 0.000 0.334 59 Y C 0.818 176.715 175.900 -0.006 0.000 0.969 59 Y CA -0.775 57.326 58.100 0.002 0.000 1.241 59 Y CB 0.842 39.294 38.460 -0.014 0.000 1.105 59 Y HN 0.214 nan 8.280 nan 0.000 0.503 60 R N 4.193 124.749 120.500 0.092 0.000 2.298 60 R HA 0.542 4.883 4.340 0.001 0.000 0.310 60 R C -1.424 174.886 176.300 0.017 0.000 1.068 60 R CA -0.168 55.952 56.100 0.034 0.000 0.957 60 R CB 0.353 30.658 30.300 0.007 0.000 1.003 60 R HN 0.693 nan 8.270 nan 0.000 0.454 61 L N 3.693 124.894 121.223 -0.038 0.000 2.346 61 L HA 0.458 4.798 4.340 0.001 0.000 0.276 61 L C -0.459 176.344 176.870 -0.112 0.000 1.006 61 L CA -0.953 53.849 54.840 -0.063 0.000 0.817 61 L CB 2.335 44.348 42.059 -0.077 0.000 1.272 61 L HN 0.647 nan 8.230 nan 0.000 0.421 62 T N 4.224 118.735 114.554 -0.071 0.000 2.758 62 T HA 0.705 5.056 4.350 0.001 0.000 0.285 62 T C -0.167 174.498 174.700 -0.058 0.000 0.981 62 T CA -0.405 61.653 62.100 -0.070 0.000 0.965 62 T CB 1.027 69.873 68.868 -0.037 0.000 0.927 62 T HN 0.290 nan 8.240 nan 0.000 0.448 63 L N 1.933 123.116 121.223 -0.065 0.000 2.327 63 L HA 0.666 5.007 4.340 0.001 0.000 0.258 63 L C -0.178 176.693 176.870 0.002 0.000 1.024 63 L CA -1.423 53.402 54.840 -0.026 0.000 0.825 63 L CB 1.660 43.715 42.059 -0.007 0.000 1.386 63 L HN 0.199 nan 8.230 nan 0.000 0.417 64 K N 1.826 122.224 120.400 -0.003 0.000 2.316 64 K HA 0.518 4.839 4.320 0.001 0.000 0.267 64 K C -1.049 175.540 176.600 -0.020 0.000 1.025 64 K CA -0.400 55.877 56.287 -0.017 0.000 0.896 64 K CB 1.842 34.292 32.500 -0.085 0.000 1.124 64 K HN 0.255 nan 8.250 nan 0.000 0.451 65 V N 1.715 121.658 119.914 0.049 0.000 2.547 65 V HA 0.778 4.899 4.120 0.001 0.000 0.299 65 V C -0.171 175.974 176.094 0.084 0.000 1.040 65 V CA -0.867 61.477 62.300 0.075 0.000 0.913 65 V CB 1.665 33.575 31.823 0.145 0.000 0.992 65 V HN 0.827 nan 8.190 nan 0.000 0.449 66 A N 2.732 125.597 122.820 0.075 0.000 2.547 66 A HA 0.623 4.944 4.320 0.001 0.000 0.297 66 A C -0.556 177.082 177.584 0.091 0.000 1.056 66 A CA -0.647 51.469 52.037 0.132 0.000 0.688 66 A CB 1.208 20.332 19.000 0.206 0.000 1.282 66 A HN 0.868 nan 8.150 nan 0.000 0.400 67 E N 1.358 121.609 120.200 0.084 0.000 2.529 67 E HA 0.274 4.625 4.350 0.001 0.000 0.259 67 E C 0.703 177.343 176.600 0.068 0.000 0.966 67 E CA 0.580 57.016 56.400 0.060 0.000 0.937 67 E CB 0.448 30.176 29.700 0.047 0.000 0.923 67 E HN 0.786 nan 8.360 nan 0.000 0.468 68 S N 2.166 117.908 115.700 0.070 0.000 2.719 68 S HA 0.174 4.645 4.470 0.001 0.000 0.285 68 S C 1.120 175.748 174.600 0.047 0.000 1.137 68 S CA -0.030 58.213 58.200 0.071 0.000 1.012 68 S CB 1.343 64.611 63.200 0.115 0.000 1.134 68 S HN 0.672 nan 8.310 nan 0.000 0.544 69 T N -2.296 112.275 114.554 0.029 0.000 3.067 69 T HA 0.124 4.474 4.350 0.001 0.000 0.261 69 T C 0.775 175.482 174.700 0.012 0.000 1.110 69 T CA -0.013 62.096 62.100 0.014 0.000 1.113 69 T CB -1.073 67.795 68.868 0.000 0.000 0.917 69 T HN 0.564 nan 8.240 nan 0.000 0.499 70 c N 3.067 121.679 118.600 0.020 0.000 2.463 70 c HA 0.476 5.047 4.570 0.001 0.000 0.380 70 c C 0.769 174.882 174.090 0.038 0.000 1.264 70 c CA -1.258 55.085 56.329 0.023 0.000 2.161 70 c CB 0.476 43.000 42.510 0.022 0.000 2.515 70 c HN 0.464 nan 8.230 nan 0.000 0.565 71 E N 1.625 121.841 120.200 0.026 0.000 2.343 71 E HA 0.141 4.492 4.350 0.001 0.000 0.269 71 E C 0.785 177.405 176.600 0.032 0.000 1.047 71 E CA -0.257 56.157 56.400 0.024 0.000 0.874 71 E CB 0.818 30.527 29.700 0.014 0.000 1.033 71 E HN 0.587 nan 8.360 nan 0.000 0.409 72 L N 1.028 122.266 121.223 0.024 0.000 2.083 72 L HA -0.178 4.163 4.340 0.001 0.000 0.209 72 L C 2.225 179.107 176.870 0.020 0.000 1.083 72 L CA 1.686 56.539 54.840 0.021 0.000 0.752 72 L CB -0.671 41.391 42.059 0.004 0.000 0.899 72 L HN 0.610 nan 8.230 nan 0.000 0.433 73 T N -2.988 111.575 114.554 0.015 0.000 3.320 73 T HA -0.013 4.338 4.350 0.001 0.000 0.262 73 T C 0.592 175.300 174.700 0.015 0.000 1.187 73 T CA 0.399 62.506 62.100 0.012 0.000 1.038 73 T CB -0.700 68.173 68.868 0.008 0.000 0.939 73 T HN 0.401 nan 8.240 nan 0.000 0.550 74 S N -0.881 114.833 115.700 0.023 0.000 2.661 74 S HA 0.538 5.008 4.470 0.001 0.000 0.285 74 S C -0.569 174.056 174.600 0.041 0.000 1.138 74 S CA -0.995 57.219 58.200 0.024 0.000 0.855 74 S CB 1.374 64.583 63.200 0.015 0.000 1.136 74 S HN 0.101 nan 8.310 nan 0.000 0.484 75 T N 2.716 117.290 114.554 0.032 0.000 2.751 75 T HA 0.184 4.535 4.350 0.001 0.000 0.290 75 T C -0.467 174.269 174.700 0.060 0.000 0.919 75 T CA 0.199 62.327 62.100 0.048 0.000 1.136 75 T CB -0.778 68.104 68.868 0.024 0.000 0.875 75 T HN 0.498 nan 8.240 nan 0.000 0.532 76 Y N 4.436 124.728 120.300 -0.013 0.000 2.497 76 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 76 Y C 0.381 176.273 175.900 -0.013 0.000 1.199 76 Y CA -0.114 57.977 58.100 -0.014 0.000 1.425 76 Y CB 0.469 38.918 38.460 -0.019 0.000 1.291 76 Y HN 0.551 nan 8.280 nan 0.000 0.562 77 N N 4.228 122.464 118.700 -0.772 0.000 2.519 77 N HA 0.110 4.850 4.740 0.001 0.000 0.291 77 N C 0.005 175.111 175.510 -0.673 0.000 1.107 77 N CA -0.527 52.233 53.050 -0.484 0.000 0.904 77 N CB 1.260 39.606 38.487 -0.235 0.000 1.500 77 N HN 0.775 nan 8.380 nan 0.000 0.510 78 K N 1.782 121.956 120.400 -0.376 0.000 2.173 78 K HA -0.158 4.162 4.320 0.001 0.000 0.207 78 K C -0.027 176.481 176.600 -0.153 0.000 1.046 78 K CA 1.704 57.888 56.287 -0.171 0.000 0.929 78 K CB 0.059 32.579 32.500 0.032 0.000 0.720 78 K HN 0.450 nan 8.250 nan 0.000 0.453 79 D N -0.203 120.112 120.400 -0.140 0.000 2.333 79 D HA -0.019 4.621 4.640 0.001 0.000 0.208 79 D C 1.113 177.346 176.300 -0.111 0.000 0.984 79 D CA 0.940 54.882 54.000 -0.097 0.000 0.873 79 D CB 0.482 41.242 40.800 -0.066 0.000 0.935 79 D HN 0.333 nan 8.370 nan 0.000 0.521 80 T N -0.154 114.298 114.554 -0.170 0.000 3.038 80 T HA 0.031 4.382 4.350 0.001 0.000 0.244 80 T C 1.192 175.794 174.700 -0.162 0.000 1.016 80 T CA 0.196 62.208 62.100 -0.146 0.000 1.098 80 T CB 0.411 69.193 68.868 -0.142 0.000 0.954 80 T HN 0.126 nan 8.240 nan 0.000 0.469 81 c N 4.171 122.604 118.600 -0.279 0.000 2.400 81 c HA 0.524 5.095 4.570 0.001 0.000 0.457 81 c C 0.602 174.633 174.090 -0.098 0.000 1.020 81 c CA -1.379 54.823 56.329 -0.212 0.000 1.258 81 c CB -2.364 39.928 42.510 -0.364 0.000 1.532 81 c HN 0.442 nan 8.230 nan 0.000 0.537 82 L N 4.043 125.235 121.223 -0.051 0.000 2.456 82 L HA 0.376 4.716 4.340 0.001 0.000 0.257 82 L C -1.688 175.197 176.870 0.024 0.000 1.162 82 L CA -1.445 53.389 54.840 -0.010 0.000 0.808 82 L CB 0.387 42.439 42.059 -0.012 0.000 1.136 82 L HN 0.224 nan 8.230 nan 0.000 0.466 83 P HA 0.064 nan 4.420 nan 0.000 0.276 83 P C -1.075 176.268 177.300 0.071 0.000 1.243 83 P CA -0.309 62.827 63.100 0.060 0.000 0.768 83 P CB 0.562 32.290 31.700 0.046 0.000 0.856 84 K N 2.587 123.032 120.400 0.075 0.000 2.472 84 K HA 0.074 4.395 4.320 0.001 0.000 0.280 84 K C 1.620 178.264 176.600 0.073 0.000 1.028 84 K CA 0.038 56.361 56.287 0.060 0.000 1.045 84 K CB 0.462 32.992 32.500 0.050 0.000 0.902 84 K HN 0.448 nan 8.250 nan 0.000 0.478 85 A N 3.943 126.794 122.820 0.051 0.000 1.940 85 A HA -0.253 4.068 4.320 0.001 0.000 0.221 85 A C 1.394 178.992 177.584 0.024 0.000 1.190 85 A CA 2.443 54.507 52.037 0.044 0.000 0.647 85 A CB -0.390 18.625 19.000 0.026 0.000 0.821 85 A HN 0.907 nan 8.150 nan 0.000 0.457 86 D N -1.175 119.231 120.400 0.011 0.000 2.369 86 D HA 0.449 5.089 4.640 0.001 0.000 0.211 86 D C 0.550 176.835 176.300 -0.025 0.000 1.077 86 D CA 0.345 54.336 54.000 -0.015 0.000 0.842 86 D CB -0.328 40.466 40.800 -0.011 0.000 0.947 86 D HN 0.440 nan 8.370 nan 0.000 0.509 87 A N 0.637 123.461 122.820 0.007 0.000 2.488 87 A HA 0.545 4.866 4.320 0.001 0.000 0.249 87 A C 0.754 178.323 177.584 -0.025 0.000 1.083 87 A CA -0.161 51.889 52.037 0.022 0.000 0.768 87 A CB -0.000 19.045 19.000 0.076 0.000 1.017 87 A HN 0.428 nan 8.150 nan 0.000 0.496 88 A N 3.422 126.225 122.820 -0.028 0.000 2.488 88 A HA 0.467 4.787 4.320 0.001 0.000 0.249 88 A C 0.124 177.743 177.584 0.059 0.000 1.083 88 A CA -0.192 51.806 52.037 -0.066 0.000 0.768 88 A CB -0.215 18.772 19.000 -0.022 0.000 1.017 88 A HN 0.860 nan 8.150 nan 0.000 0.496 89 H N 1.536 120.622 119.070 0.026 0.000 2.511 89 H HA 0.586 5.143 4.556 0.001 0.000 0.346 89 H C -0.065 175.283 175.328 0.034 0.000 1.128 89 H CA -0.165 55.902 56.048 0.032 0.000 1.342 89 H CB 0.824 30.604 29.762 0.030 0.000 1.470 89 H HN 0.660 nan 8.280 nan 0.000 0.546 90 R N 0.116 120.719 120.500 0.172 0.000 2.750 90 R HA 0.380 4.720 4.340 0.001 0.000 0.281 90 R C -0.520 175.836 176.300 0.093 0.000 0.972 90 R CA -0.688 55.479 56.100 0.112 0.000 0.912 90 R CB 1.335 31.694 30.300 0.099 0.000 1.187 90 R HN 0.458 nan 8.270 nan 0.000 0.464 91 T N 2.058 116.653 114.554 0.068 0.000 2.875 91 T HA 0.282 4.632 4.350 0.001 0.000 0.307 91 T C -0.410 174.308 174.700 0.031 0.000 1.013 91 T CA -0.246 61.880 62.100 0.042 0.000 0.970 91 T CB -0.362 68.524 68.868 0.030 0.000 0.986 91 T HN 0.479 nan 8.240 nan 0.000 0.536 92 c N 2.929 121.543 118.600 0.024 0.000 2.397 92 c HA 0.804 5.375 4.570 0.001 0.000 0.343 92 c C 0.816 174.816 174.090 -0.150 0.000 1.188 92 c CA -0.802 55.520 56.329 -0.011 0.000 1.992 92 c CB 1.392 43.977 42.510 0.124 0.000 2.358 92 c HN 0.727 nan 8.230 nan 0.000 0.518 93 T N 0.990 115.427 114.554 -0.196 0.000 2.887 93 T HA 0.734 5.084 4.350 0.001 0.000 0.288 93 T C -0.439 174.041 174.700 -0.366 0.000 1.021 93 T CA -0.314 61.645 62.100 -0.233 0.000 1.000 93 T CB 1.794 70.594 68.868 -0.114 0.000 1.034 93 T HN 0.840 nan 8.240 nan 0.000 0.467 94 T N 1.112 115.448 114.554 -0.363 0.000 2.957 94 T HA 0.536 4.887 4.350 0.001 0.000 0.336 94 T C -1.712 172.906 174.700 -0.137 0.000 1.462 94 T CA -0.444 61.458 62.100 -0.329 0.000 1.073 94 T CB 1.187 69.621 68.868 -0.723 0.000 1.319 94 T HN 0.372 nan 8.240 nan 0.000 0.485 95 V N 3.665 123.559 119.914 -0.033 0.000 2.459 95 V HA 0.706 4.826 4.120 0.001 0.000 0.295 95 V C -0.369 175.787 176.094 0.103 0.000 1.029 95 V CA -0.634 61.693 62.300 0.044 0.000 0.874 95 V CB 1.778 33.633 31.823 0.054 0.000 0.985 95 V HN 0.731 nan 8.190 nan 0.000 0.438 96 V N 5.402 125.412 119.914 0.160 0.000 2.349 96 V HA 0.384 4.505 4.120 0.001 0.000 0.284 96 V C -0.561 175.704 176.094 0.285 0.000 1.014 96 V CA -0.474 61.941 62.300 0.193 0.000 0.826 96 V CB 1.341 33.242 31.823 0.131 0.000 1.009 96 V HN 0.715 nan 8.190 nan 0.000 0.431 97 F N 4.119 124.141 119.950 0.120 0.000 2.375 97 F HA 0.624 5.151 4.527 0.001 0.000 0.333 97 F C 0.212 176.089 175.800 0.128 0.000 1.104 97 F CA -0.156 57.910 58.000 0.110 0.000 1.149 97 F CB 1.075 40.108 39.000 0.054 0.000 1.190 97 F HN 0.575 nan 8.300 nan 0.000 0.533 98 E N 5.033 124.698 120.200 -0.890 0.000 2.260 98 E HA 0.202 4.553 4.350 0.001 0.000 0.266 98 E C -1.116 174.942 176.600 -0.903 0.000 0.887 98 E CA -1.009 55.040 56.400 -0.585 0.000 0.777 98 E CB 0.771 30.387 29.700 -0.140 0.000 1.205 98 E HN 0.766 nan 8.360 nan 0.000 0.414 99 N N 3.949 122.329 118.700 -0.532 0.000 2.322 99 N HA 0.035 4.776 4.740 0.001 0.000 0.270 99 N C 0.858 176.286 175.510 -0.137 0.000 1.286 99 N CA -0.219 52.689 53.050 -0.237 0.000 0.948 99 N CB 0.380 38.898 38.487 0.051 0.000 1.164 99 N HN 0.591 nan 8.380 nan 0.000 0.551 100 L N -1.243 119.950 121.223 -0.050 0.000 2.376 100 L HA -0.061 4.280 4.340 0.001 0.000 0.219 100 L C 1.677 178.533 176.870 -0.024 0.000 1.133 100 L CA 0.935 55.755 54.840 -0.033 0.000 0.816 100 L CB -0.309 41.744 42.059 -0.010 0.000 0.933 100 L HN 0.492 nan 8.230 nan 0.000 0.449 101 Q N -0.604 119.185 119.800 -0.018 0.000 2.302 101 Q HA 0.100 4.441 4.340 0.001 0.000 0.202 101 Q C 1.676 177.666 176.000 -0.017 0.000 0.936 101 Q CA 1.066 56.863 55.803 -0.011 0.000 0.886 101 Q CB 0.399 29.136 28.738 -0.000 0.000 0.986 101 Q HN 0.440 nan 8.270 nan 0.000 0.487 102 G N -0.631 108.150 108.800 -0.031 0.000 2.336 102 G HA2 -0.160 3.800 3.960 0.001 0.000 0.194 102 G HA3 -0.160 3.800 3.960 0.001 0.000 0.194 102 G C -0.609 174.273 174.900 -0.029 0.000 0.999 102 G CA -0.243 44.837 45.100 -0.034 0.000 0.669 102 G HN 0.269 nan 8.290 nan 0.000 0.482 103 D N 2.409 122.802 120.400 -0.011 0.000 2.434 103 D HA 0.347 4.987 4.640 0.001 0.000 0.252 103 D C 0.550 176.860 176.300 0.018 0.000 1.185 103 D CA 0.772 54.780 54.000 0.014 0.000 0.886 103 D CB 0.883 41.705 40.800 0.037 0.000 1.148 103 D HN 0.535 nan 8.370 nan 0.000 0.483 104 K N 0.531 120.948 120.400 0.029 0.000 2.295 104 K HA 0.616 4.937 4.320 0.001 0.000 0.239 104 K C -0.227 176.434 176.600 0.102 0.000 0.991 104 K CA -1.014 55.303 56.287 0.050 0.000 0.845 104 K CB 1.793 34.301 32.500 0.015 0.000 1.197 104 K HN 0.416 nan 8.250 nan 0.000 0.441 105 S N -0.636 115.154 115.700 0.151 0.000 2.540 105 S HA 0.510 4.981 4.470 0.001 0.000 0.275 105 S C -0.936 173.750 174.600 0.144 0.000 1.123 105 S CA -0.812 57.475 58.200 0.146 0.000 0.907 105 S CB 1.514 64.821 63.200 0.177 0.000 1.081 105 S HN 0.241 nan 8.310 nan 0.000 0.476 106 V N 3.313 123.299 119.914 0.120 0.000 2.409 106 V HA 0.616 4.737 4.120 0.001 0.000 0.291 106 V C 0.579 176.757 176.094 0.140 0.000 1.020 106 V CA -0.579 61.808 62.300 0.145 0.000 0.848 106 V CB 1.456 33.380 31.823 0.168 0.000 0.990 106 V HN 1.121 nan 8.190 nan 0.000 0.430 107 S N 5.455 121.235 115.700 0.132 0.000 2.593 107 S HA 0.445 4.916 4.470 0.001 0.000 0.269 107 S C -2.620 172.075 174.600 0.158 0.000 1.334 107 S CA -1.174 57.091 58.200 0.108 0.000 1.015 107 S CB 0.583 63.825 63.200 0.069 0.000 0.912 107 S HN 0.548 nan 8.310 nan 0.000 0.541 108 P HA 0.119 nan 4.420 nan 0.000 0.261 108 P C -0.619 176.816 177.300 0.225 0.000 1.203 108 P CA -0.047 63.152 63.100 0.165 0.000 0.767 108 P CB -0.202 31.555 31.700 0.096 0.000 0.785 109 F N 2.729 122.683 119.950 0.007 0.000 2.569 109 F HA -0.037 4.491 4.527 0.001 0.000 0.395 109 F C 1.382 177.188 175.800 0.009 0.000 1.028 109 F CA 0.734 58.738 58.000 0.007 0.000 1.158 109 F CB -0.239 38.762 39.000 0.001 0.000 1.023 109 F HN 0.282 nan 8.300 nan 0.000 0.547 110 E N 3.802 124.043 120.200 0.068 0.000 1.993 110 E HA 0.282 4.633 4.350 0.001 0.000 0.271 110 E C -0.581 176.042 176.600 0.039 0.000 1.008 110 E CA -0.241 56.189 56.400 0.049 0.000 0.814 110 E CB 0.118 29.826 29.700 0.014 0.000 1.098 110 E HN 0.586 nan 8.360 nan 0.000 0.407 111 c N 2.376 121.022 118.600 0.077 0.000 2.705 111 c HA 0.365 4.936 4.570 0.001 0.000 0.311 111 c C 0.599 174.715 174.090 0.044 0.000 1.576 111 c CA -0.496 55.875 56.329 0.070 0.000 2.161 111 c CB 0.236 42.805 42.510 0.098 0.000 2.032 111 c HN 0.698 nan 8.230 nan 0.000 0.616 112 E N -0.528 119.698 120.200 0.043 0.000 2.165 112 E HA 0.476 4.827 4.350 0.001 0.000 0.266 112 E C 0.439 177.058 176.600 0.032 0.000 0.889 112 E CA -0.174 56.246 56.400 0.032 0.000 0.756 112 E CB 1.289 31.006 29.700 0.029 0.000 1.131 112 E HN 0.667 nan 8.360 nan 0.000 0.411 113 A N 4.494 127.330 122.820 0.026 0.000 1.903 113 A HA -0.169 4.152 4.320 0.001 0.000 0.219 113 A C 1.439 179.036 177.584 0.022 0.000 1.191 113 A CA 1.657 53.708 52.037 0.023 0.000 0.638 113 A CB -0.969 18.042 19.000 0.019 0.000 0.823 113 A HN 0.813 nan 8.150 nan 0.000 0.451 114 A N 0.000 122.832 122.820 0.021 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.048 52.037 0.019 0.000 0.836 114 A CB 0.000 19.012 19.000 0.019 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486