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 3e6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.135 176.117 0.030 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 1 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 2 Q N 4.781 124.630 119.800 0.082 0.000 2.394 2 Q HA 0.639 4.978 4.340 -0.002 0.000 0.273 2 Q C -1.442 174.666 176.000 0.180 0.000 1.089 2 Q CA -1.163 54.749 55.803 0.181 0.000 0.812 2 Q CB 3.644 32.485 28.738 0.173 0.000 1.353 2 Q HN 0.392 nan 8.270 nan 0.000 0.438 3 K N 1.368 121.927 120.400 0.265 0.000 2.471 3 K HA 0.284 4.602 4.320 -0.002 0.000 0.252 3 K C -0.703 176.012 176.600 0.192 0.000 0.938 3 K CA -0.534 55.872 56.287 0.199 0.000 0.796 3 K CB 2.080 34.690 32.500 0.184 0.000 1.161 3 K HN 0.686 nan 8.250 nan 0.000 0.425 4 T N 1.013 115.644 114.554 0.129 0.000 2.901 4 T HA 0.236 4.584 4.350 -0.002 0.000 0.301 4 T C -2.022 172.700 174.700 0.036 0.000 1.012 4 T CA -1.392 60.754 62.100 0.076 0.000 1.135 4 T CB 0.409 69.321 68.868 0.072 0.000 0.936 4 T HN 0.264 nan 8.240 nan 0.000 0.539 5 P HA 0.192 nan 4.420 nan 0.000 0.271 5 P C -0.772 176.541 177.300 0.021 0.000 1.216 5 P CA -0.380 62.726 63.100 0.010 0.000 0.776 5 P CB 0.601 32.178 31.700 -0.206 0.000 0.881 6 Q N 2.102 121.937 119.800 0.059 0.000 2.278 6 Q HA 0.486 4.825 4.340 -0.002 0.000 0.257 6 Q C -0.296 175.729 176.000 0.042 0.000 0.928 6 Q CA -0.165 55.666 55.803 0.046 0.000 0.932 6 Q CB 0.646 29.416 28.738 0.053 0.000 1.221 6 Q HN 0.405 nan 8.270 nan 0.000 0.434 7 I N 2.269 122.866 120.570 0.044 0.000 2.404 7 I HA 0.357 4.526 4.170 -0.002 0.000 0.293 7 I C -0.204 175.985 176.117 0.121 0.000 0.992 7 I CA -0.637 60.698 61.300 0.059 0.000 1.149 7 I CB 1.587 39.596 38.000 0.015 0.000 1.315 7 I HN 0.316 nan 8.210 nan 0.000 0.446 8 Q N 5.036 124.958 119.800 0.204 0.000 2.321 8 Q HA 0.619 4.958 4.340 -0.002 0.000 0.270 8 Q C -1.444 174.779 176.000 0.371 0.000 1.032 8 Q CA -0.712 55.276 55.803 0.310 0.000 0.784 8 Q CB 3.273 32.237 28.738 0.377 0.000 1.264 8 Q HN 0.438 nan 8.270 nan 0.000 0.448 9 V N 3.950 124.069 119.914 0.341 0.000 2.444 9 V HA 0.632 4.751 4.120 -0.002 0.000 0.294 9 V C -1.095 175.245 176.094 0.410 0.000 1.022 9 V CA -0.750 61.675 62.300 0.207 0.000 0.850 9 V CB 0.382 32.309 31.823 0.172 0.000 0.992 9 V HN 0.735 nan 8.190 nan 0.000 0.426 10 Y N 1.641 121.999 120.300 0.097 0.000 2.677 10 Y HA 0.782 5.330 4.550 -0.003 0.000 0.334 10 Y C -0.222 175.642 175.900 -0.060 0.000 1.196 10 Y CA -1.217 56.996 58.100 0.189 0.000 1.059 10 Y CB 0.975 39.533 38.460 0.164 0.000 1.315 10 Y HN 0.569 nan 8.280 nan 0.000 0.455 11 S N 1.060 116.865 115.700 0.175 0.000 2.687 11 S HA 0.449 4.918 4.470 -0.002 0.000 0.283 11 S C 0.845 175.498 174.600 0.089 0.000 1.170 11 S CA -0.554 57.630 58.200 -0.026 0.000 1.008 11 S CB 2.068 65.359 63.200 0.152 0.000 1.026 11 S HN 0.992 nan 8.310 nan 0.000 0.541 12 R N 0.535 120.997 120.500 -0.063 0.000 2.073 12 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 12 R C 0.154 176.504 176.300 0.083 0.000 1.134 12 R CA 1.789 57.896 56.100 0.011 0.000 0.952 12 R CB -0.382 29.902 30.300 -0.027 0.000 0.850 12 R HN 0.950 nan 8.270 nan 0.000 0.433 13 H N -3.041 116.097 119.070 0.113 0.000 2.907 13 H HA 0.505 5.059 4.556 -0.003 0.000 0.361 13 H C -2.721 172.686 175.328 0.132 0.000 1.194 13 H CA -2.936 53.171 56.048 0.097 0.000 1.152 13 H CB 0.419 30.210 29.762 0.048 0.000 1.867 13 H HN -0.181 nan 8.280 nan 0.000 0.561 14 P HA -0.017 nan 4.420 nan 0.000 0.258 14 P C -2.355 175.086 177.300 0.236 0.000 1.172 14 P CA -0.386 62.844 63.100 0.216 0.000 0.762 14 P CB -0.142 31.651 31.700 0.156 0.000 0.764 15 P HA 0.098 nan 4.420 nan 0.000 0.271 15 P C -0.601 176.788 177.300 0.149 0.000 1.216 15 P CA 0.385 63.622 63.100 0.229 0.000 0.771 15 P CB 1.037 33.011 31.700 0.455 0.000 0.864 16 E N 1.887 122.146 120.200 0.099 0.000 2.278 16 E HA 0.226 4.574 4.350 -0.002 0.000 0.272 16 E C -0.507 176.115 176.600 0.037 0.000 0.890 16 E CA -0.916 55.524 56.400 0.067 0.000 0.770 16 E CB 1.270 31.006 29.700 0.059 0.000 1.212 16 E HN 0.387 nan 8.360 nan 0.000 0.415 17 N N 0.978 119.704 118.700 0.043 0.000 2.412 17 N HA 0.024 4.762 4.740 -0.002 0.000 0.254 17 N C 1.055 176.573 175.510 0.013 0.000 1.232 17 N CA 1.474 54.545 53.050 0.036 0.000 0.880 17 N CB 0.887 39.400 38.487 0.044 0.000 1.076 17 N HN 0.928 nan 8.380 nan 0.000 0.458 18 G N 1.208 110.009 108.800 0.001 0.000 2.189 18 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.267 18 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.267 18 G C -0.159 174.728 174.900 -0.022 0.000 0.975 18 G CA 0.336 45.433 45.100 -0.006 0.000 0.644 18 G HN 0.577 nan 8.290 nan 0.000 0.537 19 K N 1.613 121.992 120.400 -0.035 0.000 2.394 19 K HA 0.420 4.739 4.320 -0.002 0.000 0.260 19 K C -2.428 174.129 176.600 -0.072 0.000 0.967 19 K CA -2.000 54.270 56.287 -0.029 0.000 0.855 19 K CB 2.580 35.083 32.500 0.005 0.000 1.101 19 K HN 0.060 nan 8.250 nan 0.000 0.433 20 P HA -0.076 nan 4.420 nan 0.000 0.266 20 P C -0.746 176.503 177.300 -0.085 0.000 1.193 20 P CA 0.126 63.161 63.100 -0.108 0.000 0.770 20 P CB 0.679 32.354 31.700 -0.042 0.000 0.836 21 N N 1.086 119.622 118.700 -0.273 0.000 3.243 21 N HA 0.439 5.178 4.740 -0.002 0.000 0.280 21 N C -1.671 173.763 175.510 -0.125 0.000 1.545 21 N CA -0.473 52.371 53.050 -0.344 0.000 0.854 21 N CB 1.311 39.365 38.487 -0.721 0.000 1.612 21 N HN 0.098 nan 8.380 nan 0.000 0.577 22 I N 2.215 122.756 120.570 -0.048 0.000 2.499 22 I HA 0.370 4.538 4.170 -0.002 0.000 0.288 22 I C -0.568 175.508 176.117 -0.068 0.000 1.048 22 I CA -0.586 60.729 61.300 0.026 0.000 1.062 22 I CB 1.230 39.195 38.000 -0.058 0.000 1.238 22 I HN 0.425 nan 8.210 nan 0.000 0.426 23 L N 7.995 129.023 121.223 -0.326 0.000 2.289 23 L HA 0.491 4.830 4.340 -0.002 0.000 0.285 23 L C -0.248 176.289 176.870 -0.554 0.000 1.049 23 L CA 0.196 54.550 54.840 -0.810 0.000 0.804 23 L CB 0.533 41.688 42.059 -1.507 0.000 1.195 23 L HN 0.483 nan 8.230 nan 0.000 0.428 24 N N 3.524 121.813 118.700 -0.685 0.000 2.314 24 N HA 0.393 5.132 4.740 -0.002 0.000 0.304 24 N C -1.595 173.590 175.510 -0.542 0.000 1.073 24 N CA -0.447 52.218 53.050 -0.642 0.000 0.822 24 N CB 2.080 39.900 38.487 -1.112 0.000 1.280 24 N HN 0.564 nan 8.380 nan 0.000 0.489 25 c N 3.346 121.810 118.600 -0.228 0.000 2.455 25 c HA 0.358 4.926 4.570 -0.002 0.000 0.321 25 c C -1.059 173.114 174.090 0.137 0.000 1.102 25 c CA -0.674 55.622 56.329 -0.055 0.000 1.413 25 c CB -1.400 41.070 42.510 -0.066 0.000 1.952 25 c HN 0.695 nan 8.230 nan 0.000 0.428 26 Y N 5.765 126.132 120.300 0.112 0.000 2.385 26 Y HA 0.614 5.162 4.550 -0.002 0.000 0.341 26 Y C -0.350 175.659 175.900 0.181 0.000 0.965 26 Y CA -0.444 57.775 58.100 0.198 0.000 1.180 26 Y CB 1.067 39.721 38.460 0.324 0.000 1.139 26 Y HN 0.527 nan 8.280 nan 0.000 0.502 27 V N 6.573 126.463 119.914 -0.040 0.000 2.370 27 V HA 0.589 4.707 4.120 -0.002 0.000 0.283 27 V C 0.042 176.157 176.094 0.035 0.000 1.023 27 V CA -0.342 61.946 62.300 -0.020 0.000 0.857 27 V CB 1.067 32.868 31.823 -0.037 0.000 0.985 27 V HN 0.867 nan 8.190 nan 0.000 0.443 28 T N 0.708 115.294 114.554 0.052 0.000 2.804 28 T HA 0.489 4.838 4.350 -0.002 0.000 0.290 28 T C -0.184 174.625 174.700 0.182 0.000 1.099 28 T CA -0.652 61.495 62.100 0.078 0.000 1.011 28 T CB 1.796 70.565 68.868 -0.164 0.000 1.291 28 T HN 0.520 nan 8.240 nan 0.000 0.523 29 Q N -0.250 119.590 119.800 0.065 0.000 2.461 29 Q HA -0.172 4.166 4.340 -0.002 0.000 0.273 29 Q C -0.639 175.436 176.000 0.125 0.000 1.163 29 Q CA 0.799 56.642 55.803 0.067 0.000 0.929 29 Q CB -2.392 26.390 28.738 0.073 0.000 1.334 29 Q HN 0.760 nan 8.270 nan 0.000 0.499 30 F N -1.842 118.166 119.950 0.096 0.000 2.523 30 F HA 0.883 5.409 4.527 -0.002 0.000 0.329 30 F C 0.022 176.002 175.800 0.300 0.000 1.061 30 F CA -1.133 56.881 58.000 0.024 0.000 0.967 30 F CB 1.572 40.380 39.000 -0.319 0.000 1.218 30 F HN 0.034 nan 8.300 nan 0.000 0.480 31 H N 1.148 120.473 119.070 0.424 0.000 3.140 31 H HA 0.295 4.849 4.556 -0.003 0.000 0.336 31 H C -3.134 172.490 175.328 0.493 0.000 1.142 31 H CA -1.463 54.865 56.048 0.466 0.000 1.308 31 H CB 2.994 32.939 29.762 0.304 0.000 1.970 31 H HN 0.511 nan 8.280 nan 0.000 0.521 32 P HA 0.094 nan 4.420 nan 0.000 0.273 32 P C -2.151 175.160 177.300 0.017 0.000 1.250 32 P CA -0.995 62.128 63.100 0.038 0.000 0.793 32 P CB 0.759 32.491 31.700 0.054 0.000 1.011 33 P HA -0.151 nan 4.420 nan 0.000 0.222 33 P C 0.682 177.958 177.300 -0.041 0.000 1.147 33 P CA 1.208 63.885 63.100 -0.706 0.000 0.790 33 P CB -0.376 30.416 31.700 -1.515 0.000 0.780 34 H N 0.266 119.261 119.070 -0.124 0.000 3.046 34 H HA 0.309 4.864 4.556 -0.003 0.000 0.303 34 H C -0.329 174.985 175.328 -0.024 0.000 1.002 34 H CA -0.115 55.883 56.048 -0.084 0.000 1.460 34 H CB -0.019 29.678 29.762 -0.109 0.000 1.493 34 H HN 0.029 nan 8.280 nan 0.000 0.559 35 I N 3.956 124.514 120.570 -0.020 0.000 2.984 35 I HA 0.203 4.372 4.170 -0.002 0.000 0.303 35 I C -1.649 174.364 176.117 -0.173 0.000 1.381 35 I CA -0.668 60.509 61.300 -0.206 0.000 0.988 35 I CB 2.416 40.180 38.000 -0.394 0.000 1.307 35 I HN 0.669 nan 8.210 nan 0.000 0.460 36 E N 6.297 126.377 120.200 -0.200 0.000 2.224 36 E HA 0.558 4.907 4.350 -0.002 0.000 0.265 36 E C -1.723 174.796 176.600 -0.136 0.000 0.878 36 E CA -0.612 55.708 56.400 -0.134 0.000 0.759 36 E CB 1.813 31.441 29.700 -0.121 0.000 1.164 36 E HN 0.450 nan 8.360 nan 0.000 0.414 37 I N 3.500 124.004 120.570 -0.110 0.000 2.436 37 I HA 0.279 4.447 4.170 -0.002 0.000 0.289 37 I C -0.479 175.588 176.117 -0.083 0.000 1.010 37 I CA -0.790 60.446 61.300 -0.106 0.000 1.098 37 I CB 1.799 39.736 38.000 -0.104 0.000 1.266 37 I HN 0.279 nan 8.210 nan 0.000 0.434 38 Q N 7.030 126.782 119.800 -0.080 0.000 2.310 38 Q HA 0.543 4.881 4.340 -0.002 0.000 0.270 38 Q C -0.993 174.968 176.000 -0.065 0.000 1.025 38 Q CA -0.514 55.249 55.803 -0.066 0.000 0.772 38 Q CB 2.960 31.664 28.738 -0.057 0.000 1.253 38 Q HN 0.631 nan 8.270 nan 0.000 0.450 39 M N 4.042 123.605 119.600 -0.061 0.000 2.188 39 M HA 0.457 4.936 4.480 -0.002 0.000 0.357 39 M C -0.412 175.874 176.300 -0.023 0.000 1.204 39 M CA -0.316 54.951 55.300 -0.055 0.000 1.095 39 M CB 0.745 33.295 32.600 -0.083 0.000 1.604 39 M HN 0.319 nan 8.290 nan 0.000 0.464 40 L N 2.944 124.167 121.223 -0.001 0.000 2.354 40 L HA 0.633 4.972 4.340 -0.002 0.000 0.269 40 L C -0.481 176.388 176.870 -0.002 0.000 1.005 40 L CA -0.901 53.940 54.840 0.002 0.000 0.819 40 L CB 2.025 44.081 42.059 -0.005 0.000 1.311 40 L HN 0.543 nan 8.230 nan 0.000 0.423 41 K N 1.931 122.288 120.400 -0.073 0.000 2.502 41 K HA 0.389 4.708 4.320 -0.002 0.000 0.254 41 K C -0.375 176.110 176.600 -0.191 0.000 0.947 41 K CA -0.323 55.799 56.287 -0.274 0.000 0.834 41 K CB 0.847 33.227 32.500 -0.200 0.000 1.112 41 K HN 0.525 nan 8.250 nan 0.000 0.427 42 N N 3.600 122.175 118.700 -0.208 0.000 2.727 42 N HA -0.207 4.531 4.740 -0.002 0.000 0.249 42 N C 0.489 175.974 175.510 -0.041 0.000 1.048 42 N CA 1.614 54.603 53.050 -0.102 0.000 0.714 42 N CB -1.235 37.193 38.487 -0.097 0.000 0.959 42 N HN 1.198 nan 8.380 nan 0.000 0.544 43 G N -0.947 107.846 108.800 -0.012 0.000 2.184 43 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.264 43 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.264 43 G C 0.003 174.900 174.900 -0.004 0.000 0.975 43 G CA 1.021 46.128 45.100 0.012 0.000 0.642 43 G HN 0.674 nan 8.290 nan 0.000 0.536 44 K N 0.633 121.021 120.400 -0.020 0.000 2.324 44 K HA 0.505 4.824 4.320 -0.002 0.000 0.253 44 K C 0.368 176.958 176.600 -0.016 0.000 0.932 44 K CA -0.954 55.323 56.287 -0.017 0.000 0.799 44 K CB 0.860 33.349 32.500 -0.018 0.000 1.154 44 K HN 0.129 nan 8.250 nan 0.000 0.425 45 K N 3.426 123.819 120.400 -0.013 0.000 2.489 45 K HA 0.057 4.375 4.320 -0.002 0.000 0.278 45 K C -0.086 176.511 176.600 -0.005 0.000 1.000 45 K CA 0.311 56.590 56.287 -0.013 0.000 1.012 45 K CB 0.327 32.818 32.500 -0.015 0.000 0.903 45 K HN 0.462 nan 8.250 nan 0.000 0.485 46 I N 5.528 126.097 120.570 -0.002 0.000 2.352 46 I HA 0.055 4.223 4.170 -0.002 0.000 0.290 46 I C -1.500 174.616 176.117 -0.002 0.000 1.036 46 I CA -2.036 59.271 61.300 0.011 0.000 1.336 46 I CB 1.138 39.152 38.000 0.023 0.000 1.407 46 I HN 0.464 nan 8.210 nan 0.000 0.497 47 P HA -0.155 nan 4.420 nan 0.000 0.212 47 P C -0.172 177.124 177.300 -0.006 0.000 1.180 47 P CA 1.120 64.219 63.100 -0.001 0.000 0.906 47 P CB 0.024 31.728 31.700 0.006 0.000 0.782 48 K N 0.994 121.395 120.400 0.002 0.000 2.110 48 K HA 0.224 4.543 4.320 -0.002 0.000 0.260 48 K C -0.867 175.723 176.600 -0.017 0.000 1.126 48 K CA 0.010 56.297 56.287 -0.001 0.000 1.005 48 K CB -0.435 32.075 32.500 0.016 0.000 1.336 48 K HN -0.040 nan 8.250 nan 0.000 0.369 49 V N 3.040 122.927 119.914 -0.044 0.000 2.483 49 V HA 0.214 4.333 4.120 -0.002 0.000 0.297 49 V C -0.390 175.622 176.094 -0.137 0.000 1.027 49 V CA -0.811 61.433 62.300 -0.093 0.000 0.855 49 V CB 1.797 33.564 31.823 -0.095 0.000 0.995 49 V HN 0.548 nan 8.190 nan 0.000 0.424 50 E N 4.606 124.654 120.200 -0.253 0.000 2.212 50 E HA 0.694 5.043 4.350 -0.002 0.000 0.270 50 E C -0.801 175.477 176.600 -0.537 0.000 0.956 50 E CA -0.585 55.627 56.400 -0.313 0.000 0.825 50 E CB 2.357 31.948 29.700 -0.183 0.000 1.167 50 E HN 0.540 nan 8.360 nan 0.000 0.400 51 M N 0.714 120.148 119.600 -0.277 0.000 2.457 51 M HA 0.254 4.733 4.480 -0.002 0.000 0.300 51 M C 0.027 176.317 176.300 -0.017 0.000 1.141 51 M CA -0.935 54.262 55.300 -0.172 0.000 0.901 51 M CB 2.229 34.781 32.600 -0.080 0.000 1.687 51 M HN 0.473 nan 8.290 nan 0.000 0.449 52 S N 0.303 116.054 115.700 0.085 0.000 2.600 52 S HA 0.246 4.714 4.470 -0.002 0.000 0.265 52 S C -0.384 174.275 174.600 0.097 0.000 1.325 52 S CA -0.758 57.528 58.200 0.144 0.000 1.002 52 S CB 0.572 63.904 63.200 0.220 0.000 0.921 52 S HN 0.608 nan 8.310 nan 0.000 0.554 53 D N 1.529 121.978 120.400 0.081 0.000 2.383 53 D HA 0.074 4.713 4.640 -0.002 0.000 0.252 53 D C 0.220 176.540 176.300 0.033 0.000 1.166 53 D CA 0.193 54.223 54.000 0.050 0.000 0.879 53 D CB 0.592 41.415 40.800 0.037 0.000 1.164 53 D HN 0.631 nan 8.370 nan 0.000 0.462 54 M N 1.980 121.601 119.600 0.034 0.000 2.248 54 M HA 0.012 4.491 4.480 -0.002 0.000 0.345 54 M C 0.081 176.339 176.300 -0.070 0.000 1.243 54 M CA 0.832 56.138 55.300 0.010 0.000 1.090 54 M CB 0.496 33.148 32.600 0.086 0.000 1.683 54 M HN 0.265 nan 8.290 nan 0.000 0.450 55 S N 3.036 118.535 115.700 -0.335 0.000 2.840 55 S HA 0.899 5.367 4.470 -0.002 0.000 0.307 55 S C -1.515 172.778 174.600 -0.512 0.000 1.180 55 S CA -0.811 57.116 58.200 -0.455 0.000 0.846 55 S CB 1.155 64.000 63.200 -0.592 0.000 1.233 55 S HN 0.667 nan 8.310 nan 0.000 0.548 56 F N -0.556 119.161 119.950 -0.389 0.000 2.664 56 F HA 0.870 5.397 4.527 -0.001 0.000 0.317 56 F C -0.142 175.641 175.800 -0.029 0.000 1.108 56 F CA -0.885 56.927 58.000 -0.314 0.000 0.957 56 F CB 0.839 39.489 39.000 -0.584 0.000 1.365 56 F HN 0.389 nan 8.300 nan 0.000 0.475 57 S N 0.530 116.384 115.700 0.256 0.000 2.690 57 S HA 0.328 4.796 4.470 -0.002 0.000 0.285 57 S C 0.920 175.496 174.600 -0.040 0.000 1.135 57 S CA -0.869 57.400 58.200 0.116 0.000 1.020 57 S CB 0.982 64.229 63.200 0.078 0.000 1.159 57 S HN 0.565 nan 8.310 nan 0.000 0.534 58 K N 1.887 122.201 120.400 -0.142 0.000 2.063 58 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 58 K C 1.338 177.667 176.600 -0.452 0.000 1.048 58 K CA 1.499 57.605 56.287 -0.302 0.000 0.928 58 K CB -0.695 31.691 32.500 -0.190 0.000 0.713 58 K HN 0.743 nan 8.250 nan 0.000 0.442 59 D N -1.429 118.835 120.400 -0.227 0.000 2.352 59 D HA -0.162 4.476 4.640 -0.002 0.000 0.232 59 D C 0.117 176.414 176.300 -0.004 0.000 1.055 59 D CA 0.054 53.978 54.000 -0.126 0.000 0.891 59 D CB -0.295 40.492 40.800 -0.021 0.000 0.897 59 D HN 0.346 nan 8.370 nan 0.000 0.529 60 W N 0.283 121.536 121.300 -0.079 0.000 1.828 60 W HA -0.280 4.380 4.660 -0.000 0.000 0.253 60 W C 0.434 176.716 176.519 -0.395 0.000 1.019 60 W CA 0.501 57.675 57.345 -0.285 0.000 0.447 60 W CB -2.392 26.875 29.460 -0.321 0.000 2.033 60 W HN 0.190 nan 8.180 nan 0.000 1.268 61 S N 0.948 116.636 115.700 -0.020 0.000 2.564 61 S HA 0.562 5.030 4.470 -0.002 0.000 0.278 61 S C -0.046 174.417 174.600 -0.228 0.000 1.333 61 S CA -0.645 57.514 58.200 -0.068 0.000 1.048 61 S CB 0.724 63.938 63.200 0.023 0.000 0.900 61 S HN 0.076 nan 8.310 nan 0.000 0.505 62 F N 1.484 121.243 119.950 -0.319 0.000 2.368 62 F HA 0.591 5.117 4.527 -0.002 0.000 0.308 62 F C 0.328 175.803 175.800 -0.541 0.000 1.198 62 F CA -0.514 57.173 58.000 -0.521 0.000 1.130 62 F CB 0.463 38.946 39.000 -0.862 0.000 1.300 62 F HN 0.806 nan 8.300 nan 0.000 0.537 63 Y N -0.255 119.988 120.300 -0.094 0.000 2.604 63 Y HA 0.742 5.291 4.550 -0.003 0.000 0.331 63 Y C -1.757 174.254 175.900 0.185 0.000 1.158 63 Y CA -2.029 56.081 58.100 0.018 0.000 1.056 63 Y CB 1.075 39.479 38.460 -0.094 0.000 1.330 63 Y HN 0.697 nan 8.280 nan 0.000 0.457 64 I N 3.047 123.864 120.570 0.412 0.000 2.908 64 I HA 0.631 4.800 4.170 -0.002 0.000 0.300 64 I C -2.345 173.987 176.117 0.359 0.000 1.385 64 I CA -1.203 60.305 61.300 0.347 0.000 1.004 64 I CB 2.271 40.423 38.000 0.255 0.000 1.309 64 I HN 0.876 nan 8.210 nan 0.000 0.449 65 L N 6.664 128.112 121.223 0.375 0.000 2.341 65 L HA 0.918 5.256 4.340 -0.002 0.000 0.278 65 L C -0.904 176.065 176.870 0.164 0.000 1.005 65 L CA -0.033 55.033 54.840 0.377 0.000 0.818 65 L CB 1.568 43.892 42.059 0.442 0.000 1.259 65 L HN 0.665 nan 8.230 nan 0.000 0.418 66 A N 3.236 126.097 122.820 0.069 0.000 2.330 66 A HA 0.842 5.161 4.320 -0.002 0.000 0.327 66 A C -1.431 176.088 177.584 -0.109 0.000 1.155 66 A CA -0.308 51.663 52.037 -0.110 0.000 0.803 66 A CB 0.561 19.505 19.000 -0.093 0.000 1.208 66 A HN 1.014 nan 8.150 nan 0.000 0.477 67 H N -1.322 117.703 119.070 -0.074 0.000 3.046 67 H HA 0.864 5.419 4.556 -0.002 0.000 0.361 67 H C -0.777 174.486 175.328 -0.108 0.000 1.235 67 H CA -0.290 55.683 56.048 -0.126 0.000 1.146 67 H CB 1.582 31.285 29.762 -0.099 0.000 1.859 67 H HN 0.604 nan 8.280 nan 0.000 0.548 68 T N 0.447 115.011 114.554 0.016 0.000 2.942 68 T HA 0.282 4.630 4.350 -0.002 0.000 0.327 68 T C -1.351 173.357 174.700 0.013 0.000 1.360 68 T CA -0.825 61.278 62.100 0.004 0.000 1.055 68 T CB 1.402 70.231 68.868 -0.065 0.000 1.261 68 T HN 0.740 nan 8.240 nan 0.000 0.485 69 E N 2.398 122.637 120.200 0.064 0.000 2.313 69 E HA 0.558 4.907 4.350 -0.002 0.000 0.276 69 E C -0.723 175.985 176.600 0.178 0.000 1.031 69 E CA -0.349 56.111 56.400 0.099 0.000 0.857 69 E CB 0.714 30.451 29.700 0.061 0.000 1.040 69 E HN 0.459 nan 8.360 nan 0.000 0.408 70 F N -1.263 118.596 119.950 -0.152 0.000 2.686 70 F HA 0.480 5.006 4.527 -0.003 0.000 0.311 70 F C -1.198 174.538 175.800 -0.107 0.000 1.128 70 F CA -1.159 56.755 58.000 -0.144 0.000 0.946 70 F CB 1.232 40.034 39.000 -0.331 0.000 1.336 70 F HN 0.061 nan 8.300 nan 0.000 0.457 71 T N 3.383 117.769 114.554 -0.280 0.000 2.809 71 T HA 0.483 4.831 4.350 -0.002 0.000 0.296 71 T C -2.819 171.716 174.700 -0.275 0.000 1.015 71 T CA -1.205 60.681 62.100 -0.358 0.000 0.954 71 T CB 1.192 69.995 68.868 -0.108 0.000 0.950 71 T HN 0.365 nan 8.240 nan 0.000 0.450 72 P HA 0.145 nan 4.420 nan 0.000 0.263 72 P C -0.289 177.098 177.300 0.145 0.000 1.175 72 P CA 0.233 63.333 63.100 0.000 0.000 0.761 72 P CB 0.455 32.167 31.700 0.020 0.000 0.794 73 T N 1.555 116.282 114.554 0.289 0.000 2.916 73 T HA 0.144 4.493 4.350 -0.002 0.000 0.292 73 T C 1.066 175.883 174.700 0.194 0.000 1.055 73 T CA -0.224 61.999 62.100 0.204 0.000 1.009 73 T CB 1.715 70.705 68.868 0.203 0.000 1.118 73 T HN 0.265 nan 8.240 nan 0.000 0.497 74 E N 0.772 121.045 120.200 0.121 0.000 2.106 74 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 74 E C 1.935 178.586 176.600 0.085 0.000 0.984 74 E CA 1.981 58.434 56.400 0.089 0.000 0.806 74 E CB 0.068 29.801 29.700 0.056 0.000 0.750 74 E HN 0.738 nan 8.360 nan 0.000 0.458 75 T N -2.690 111.915 114.554 0.086 0.000 2.985 75 T HA 0.162 4.510 4.350 -0.002 0.000 0.254 75 T C 0.168 174.906 174.700 0.063 0.000 1.021 75 T CA -0.458 61.678 62.100 0.061 0.000 0.957 75 T CB 0.073 68.961 68.868 0.034 0.000 1.047 75 T HN -0.158 nan 8.240 nan 0.000 0.511 76 D N 2.976 123.437 120.400 0.102 0.000 2.414 76 D HA 0.272 4.910 4.640 -0.002 0.000 0.242 76 D C -0.294 176.025 176.300 0.032 0.000 1.129 76 D CA 0.540 54.555 54.000 0.025 0.000 0.885 76 D CB 1.323 42.139 40.800 0.026 0.000 1.198 76 D HN 0.165 nan 8.370 nan 0.000 0.437 77 T N 2.356 116.851 114.554 -0.098 0.000 2.794 77 T HA 0.361 4.709 4.350 -0.002 0.000 0.280 77 T C -0.466 174.153 174.700 -0.135 0.000 0.987 77 T CA -0.416 61.688 62.100 0.006 0.000 0.993 77 T CB 0.402 69.277 68.868 0.013 0.000 0.939 77 T HN 0.115 nan 8.240 nan 0.000 0.449 78 Y N 1.141 121.597 120.300 0.261 0.000 2.446 78 Y HA 0.716 5.265 4.550 -0.002 0.000 0.338 78 Y C 0.310 176.330 175.900 0.201 0.000 1.055 78 Y CA -0.788 57.402 58.100 0.149 0.000 1.101 78 Y CB 1.864 40.315 38.460 -0.015 0.000 1.221 78 Y HN 0.833 nan 8.280 nan 0.000 0.460 79 A N 0.679 123.628 122.820 0.215 0.000 2.609 79 A HA 0.668 4.986 4.320 -0.002 0.000 0.291 79 A C -1.929 175.643 177.584 -0.020 0.000 1.096 79 A CA -0.713 51.370 52.037 0.077 0.000 0.684 79 A CB 1.208 20.187 19.000 -0.035 0.000 1.282 79 A HN 0.801 nan 8.150 nan 0.000 0.412 80 c N 1.205 119.755 118.600 -0.084 0.000 2.344 80 c HA 0.753 5.322 4.570 -0.002 0.000 0.326 80 c C -0.022 173.997 174.090 -0.119 0.000 1.201 80 c CA -0.454 55.823 56.329 -0.086 0.000 1.410 80 c CB -0.149 42.321 42.510 -0.066 0.000 2.070 80 c HN 0.849 nan 8.230 nan 0.000 0.445 81 R N 4.841 125.277 120.500 -0.107 0.000 2.294 81 R HA 0.748 5.087 4.340 -0.002 0.000 0.319 81 R C -1.391 174.849 176.300 -0.101 0.000 0.984 81 R CA -0.248 55.786 56.100 -0.109 0.000 0.861 81 R CB 1.145 31.391 30.300 -0.091 0.000 1.104 81 R HN 0.635 nan 8.270 nan 0.000 0.451 82 V N 4.717 124.568 119.914 -0.105 0.000 2.604 82 V HA 0.403 4.522 4.120 -0.002 0.000 0.305 82 V C -0.432 175.600 176.094 -0.102 0.000 1.043 82 V CA -0.869 61.359 62.300 -0.120 0.000 0.888 82 V CB 1.865 33.601 31.823 -0.144 0.000 0.995 82 V HN 0.598 nan 8.190 nan 0.000 0.429 83 K N 3.815 124.148 120.400 -0.113 0.000 2.345 83 K HA 0.539 4.858 4.320 -0.002 0.000 0.255 83 K C -1.354 175.189 176.600 -0.095 0.000 0.934 83 K CA -0.462 55.766 56.287 -0.098 0.000 0.801 83 K CB 1.339 33.771 32.500 -0.113 0.000 1.137 83 K HN 0.966 nan 8.250 nan 0.000 0.424 84 H N 1.329 120.288 119.070 -0.185 0.000 3.046 84 H HA 0.316 4.871 4.556 -0.002 0.000 0.361 84 H C -0.071 175.188 175.328 -0.116 0.000 1.235 84 H CA 0.126 56.059 56.048 -0.191 0.000 1.146 84 H CB 2.334 31.989 29.762 -0.178 0.000 1.859 84 H HN 0.556 nan 8.280 nan 0.000 0.548 85 A N 2.105 124.508 122.820 -0.696 0.000 2.024 85 A HA -0.182 4.136 4.320 -0.002 0.000 0.220 85 A C 2.148 179.638 177.584 -0.156 0.000 1.164 85 A CA 2.090 53.903 52.037 -0.374 0.000 0.643 85 A CB -0.720 18.064 19.000 -0.360 0.000 0.806 85 A HN 0.691 nan 8.150 nan 0.000 0.451 86 S N -1.117 114.587 115.700 0.007 0.000 2.474 86 S HA 0.124 4.593 4.470 -0.002 0.000 0.235 86 S C 0.702 175.375 174.600 0.121 0.000 0.997 86 S CA 0.550 58.869 58.200 0.199 0.000 0.949 86 S CB -0.400 63.050 63.200 0.417 0.000 0.766 86 S HN 0.487 nan 8.310 nan 0.000 0.517 87 M N 0.660 120.312 119.600 0.087 0.000 2.311 87 M HA 0.598 5.077 4.480 -0.002 0.000 0.325 87 M C 1.110 177.414 176.300 0.007 0.000 1.061 87 M CA -0.326 55.000 55.300 0.043 0.000 0.957 87 M CB 2.020 34.644 32.600 0.040 0.000 1.646 87 M HN 0.097 nan 8.290 nan 0.000 0.434 88 A N 2.259 125.082 122.820 0.005 0.000 1.917 88 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 88 A C 0.798 178.374 177.584 -0.013 0.000 1.182 88 A CA 1.651 53.685 52.037 -0.005 0.000 0.633 88 A CB -0.259 18.741 19.000 0.000 0.000 0.819 88 A HN 0.821 nan 8.150 nan 0.000 0.448 89 E N -0.913 119.281 120.200 -0.010 0.000 2.336 89 E HA 0.558 4.907 4.350 -0.002 0.000 0.267 89 E C -3.266 173.321 176.600 -0.022 0.000 0.906 89 E CA -2.953 53.437 56.400 -0.016 0.000 0.781 89 E CB 0.061 29.755 29.700 -0.010 0.000 1.261 89 E HN -0.041 nan 8.360 nan 0.000 0.436 90 P HA 0.029 nan 4.420 nan 0.000 0.267 90 P C -0.446 176.829 177.300 -0.043 0.000 1.201 90 P CA 0.116 63.190 63.100 -0.044 0.000 0.775 90 P CB 0.417 32.088 31.700 -0.049 0.000 0.854 91 K N 2.022 122.389 120.400 -0.056 0.000 2.307 91 K HA 0.383 4.702 4.320 -0.002 0.000 0.263 91 K C -0.920 175.620 176.600 -0.099 0.000 0.973 91 K CA -0.206 56.044 56.287 -0.061 0.000 0.846 91 K CB 0.860 33.331 32.500 -0.048 0.000 1.100 91 K HN 0.336 nan 8.250 nan 0.000 0.438 92 T N 2.641 117.113 114.554 -0.135 0.000 2.797 92 T HA 0.431 4.780 4.350 -0.002 0.000 0.279 92 T C -0.689 173.811 174.700 -0.334 0.000 0.991 92 T CA -0.506 61.441 62.100 -0.256 0.000 0.979 92 T CB 1.418 70.082 68.868 -0.340 0.000 0.943 92 T HN 0.194 nan 8.240 nan 0.000 0.444 93 V N 4.268 123.988 119.914 -0.323 0.000 2.444 93 V HA 0.384 4.503 4.120 -0.002 0.000 0.294 93 V C -1.124 174.833 176.094 -0.229 0.000 1.022 93 V CA -1.016 61.155 62.300 -0.214 0.000 0.850 93 V CB 0.964 32.759 31.823 -0.047 0.000 0.992 93 V HN 0.792 nan 8.190 nan 0.000 0.426 94 Y N 2.587 122.944 120.300 0.096 0.000 2.299 94 Y HA 0.325 4.874 4.550 -0.002 0.000 0.326 94 Y C 0.077 176.099 175.900 0.203 0.000 1.164 94 Y CA -0.338 57.842 58.100 0.134 0.000 1.234 94 Y CB 0.729 39.242 38.460 0.089 0.000 1.219 94 Y HN 0.756 nan 8.280 nan 0.000 0.497 95 W N 4.404 125.828 121.300 0.207 0.000 2.266 95 W HA 0.188 4.847 4.660 -0.003 0.000 0.317 95 W C -0.419 176.195 176.519 0.157 0.000 1.310 95 W CA -1.065 56.365 57.345 0.142 0.000 1.207 95 W CB 0.533 30.052 29.460 0.099 0.000 1.199 95 W HN 0.501 nan 8.180 nan 0.000 0.544 96 D N 4.832 125.017 120.400 -0.358 0.000 2.468 96 D HA 0.044 4.683 4.640 -0.002 0.000 0.218 96 D C 1.473 177.174 176.300 -0.998 0.000 1.155 96 D CA -0.165 53.562 54.000 -0.456 0.000 0.924 96 D CB 0.493 41.173 40.800 -0.200 0.000 1.029 96 D HN 0.431 nan 8.370 nan 0.000 0.515 97 R N 2.560 122.429 120.500 -1.053 0.000 2.170 97 R HA -0.126 4.213 4.340 -0.002 0.000 0.242 97 R C 0.328 176.296 176.300 -0.553 0.000 1.145 97 R CA 1.530 56.940 56.100 -1.151 0.000 0.984 97 R CB -0.087 29.920 30.300 -0.489 0.000 0.869 97 R HN 0.367 nan 8.270 nan 0.000 0.455 98 D N 0.474 120.662 120.400 -0.352 0.000 2.325 98 D HA 0.022 4.660 4.640 -0.002 0.000 0.225 98 D C 0.723 176.945 176.300 -0.130 0.000 1.096 98 D CA 0.206 54.099 54.000 -0.177 0.000 0.844 98 D CB -0.205 40.525 40.800 -0.116 0.000 0.925 98 D HN 0.459 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.498 119.600 -0.170 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 99 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411