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 2gyc_1_Q DATA FIRST_RESID 5 DATA SEQUENCE AKHRHARSSA QKVRLVADLI RGKKVSQALD ILTYTNKKAA VLVKKVLESA DATA SEQUENCE IANAEHNDGA DIDDLKVTKI FVDEGPSMKR IMPRAKGRAD RILKRTSHIT DATA SEQUENCE VVVSDR 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.597 177.584 0.021 0.000 1.274 5 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 5 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 6 K N -1.641 118.771 120.400 0.021 0.000 1.731 6 K HA 0.623 4.943 4.320 0.000 0.000 0.306 6 K C -1.004 175.676 176.600 0.134 0.000 0.908 6 K CA -0.690 55.650 56.287 0.089 0.000 0.436 6 K CB 0.763 33.306 32.500 0.071 0.000 3.321 6 K HN 0.721 nan 8.250 nan 0.000 1.185 7 H N 0.325 119.415 119.070 0.033 0.000 3.174 7 H HA 0.342 4.898 4.556 0.000 0.000 0.307 7 H C -1.673 173.668 175.328 0.022 0.000 1.116 7 H CA -0.408 55.662 56.048 0.037 0.000 1.489 7 H CB 1.856 31.679 29.762 0.102 0.000 2.104 7 H HN 0.512 nan 8.280 nan 0.000 0.414 8 R N 3.146 123.641 120.500 -0.008 0.000 2.561 8 R HA 0.337 4.677 4.340 0.000 0.000 0.266 8 R C -0.545 175.772 176.300 0.027 0.000 1.091 8 R CA -0.109 56.007 56.100 0.027 0.000 0.927 8 R CB 1.604 31.895 30.300 -0.015 0.000 1.240 8 R HN 1.056 nan 8.270 nan 0.000 0.449 9 H N 0.998 120.095 119.070 0.045 0.000 4.583 9 H HA -0.138 4.418 4.556 0.000 0.000 0.126 9 H C 0.172 175.529 175.328 0.049 0.000 0.643 9 H CA -0.075 55.993 56.048 0.033 0.000 0.928 9 H CB -1.314 28.457 29.762 0.015 0.000 0.542 9 H HN 0.962 nan 8.280 nan 0.000 0.821 10 A N 1.058 124.006 122.820 0.214 0.000 6.596 10 A HA -0.201 4.119 4.320 0.000 0.000 0.279 10 A C 0.902 178.541 177.584 0.092 0.000 2.046 10 A CA 2.374 54.492 52.037 0.133 0.000 0.800 10 A CB -0.560 18.530 19.000 0.150 0.000 1.077 10 A HN 1.033 nan 8.150 nan 0.000 0.403 11 R N -0.963 119.581 120.500 0.074 0.000 2.548 11 R HA 0.357 4.697 4.340 0.000 0.000 0.449 11 R C 0.264 176.593 176.300 0.049 0.000 0.928 11 R CA 0.640 56.772 56.100 0.052 0.000 1.107 11 R CB -1.066 29.258 30.300 0.039 0.000 1.557 11 R HN 0.737 nan 8.270 nan 0.000 0.584 12 S N 1.405 117.141 115.700 0.060 0.000 2.688 12 S HA 0.012 4.482 4.470 0.000 0.000 0.248 12 S C 1.194 175.817 174.600 0.038 0.000 1.361 12 S CA 0.754 58.983 58.200 0.050 0.000 0.979 12 S CB 0.368 63.603 63.200 0.057 0.000 0.947 12 S HN 0.617 nan 8.310 nan 0.000 0.545 13 S N -1.466 114.252 115.700 0.030 0.000 2.687 13 S HA 0.572 5.043 4.470 0.000 0.000 0.247 13 S C 1.129 175.742 174.600 0.023 0.000 1.050 13 S CA 0.729 58.943 58.200 0.024 0.000 1.063 13 S CB 0.086 63.297 63.200 0.018 0.000 1.039 13 S HN 1.452 nan 8.310 nan 0.000 0.580 14 A N 1.359 124.193 122.820 0.022 0.000 1.691 14 A HA -0.470 3.850 4.320 0.000 0.000 0.227 14 A C 1.750 179.337 177.584 0.006 0.000 0.423 14 A CA 2.378 54.427 52.037 0.019 0.000 1.102 14 A CB -2.341 16.680 19.000 0.035 0.000 1.455 14 A HN 0.672 nan 8.150 nan 0.000 0.714 15 Q N -0.490 119.316 119.800 0.010 0.000 1.975 15 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 15 Q C 1.650 177.648 176.000 -0.003 0.000 0.990 15 Q CA 2.691 58.497 55.803 0.005 0.000 0.845 15 Q CB -0.252 28.491 28.738 0.008 0.000 0.913 15 Q HN 0.683 nan 8.270 nan 0.000 0.420 16 K N -0.810 119.590 120.400 -0.000 0.000 2.486 16 K HA 0.126 4.446 4.320 0.000 0.000 0.194 16 K C -0.077 176.517 176.600 -0.009 0.000 1.033 16 K CA 0.247 56.533 56.287 -0.003 0.000 1.004 16 K CB 0.357 32.859 32.500 0.003 0.000 0.798 16 K HN 0.061 nan 8.250 nan 0.000 0.495 17 V N 3.238 123.144 119.914 -0.013 0.000 2.443 17 V HA 0.216 4.336 4.120 0.000 0.000 0.326 17 V C 0.305 176.366 176.094 -0.055 0.000 1.580 17 V CA -0.251 62.032 62.300 -0.028 0.000 1.629 17 V CB -1.309 30.499 31.823 -0.025 0.000 1.471 17 V HN 0.274 nan 8.190 nan 0.000 0.532 18 R N 1.416 121.886 120.500 -0.050 0.000 3.091 18 R HA 0.325 4.665 4.340 0.000 0.000 0.266 18 R C 0.346 176.615 176.300 -0.052 0.000 0.981 18 R CA -0.074 55.986 56.100 -0.067 0.000 0.845 18 R CB 0.550 30.809 30.300 -0.068 0.000 1.498 18 R HN 0.201 nan 8.270 nan 0.000 0.437 19 L N -1.144 120.044 121.223 -0.058 0.000 4.733 19 L HA -0.286 4.055 4.340 0.000 0.000 0.388 19 L C 1.004 177.848 176.870 -0.043 0.000 0.773 19 L CA 1.788 56.600 54.840 -0.045 0.000 2.353 19 L CB -1.397 40.645 42.059 -0.029 0.000 1.139 19 L HN 0.451 nan 8.230 nan 0.000 0.635 20 V N -0.409 119.478 119.914 -0.044 0.000 2.685 20 V HA 0.195 4.315 4.120 0.000 0.000 0.244 20 V C 2.303 178.365 176.094 -0.052 0.000 1.054 20 V CA 1.661 63.939 62.300 -0.037 0.000 1.076 20 V CB 0.509 32.316 31.823 -0.026 0.000 0.725 20 V HN 0.535 nan 8.190 nan 0.000 0.467 21 A N -0.369 122.406 122.820 -0.075 0.000 2.172 21 A HA -0.048 4.272 4.320 0.000 0.000 0.216 21 A C 1.343 178.862 177.584 -0.108 0.000 1.154 21 A CA 1.054 53.031 52.037 -0.099 0.000 0.701 21 A CB -0.479 18.437 19.000 -0.139 0.000 0.789 21 A HN 0.662 nan 8.150 nan 0.000 0.465 22 D N -1.035 119.310 120.400 -0.092 0.000 2.383 22 D HA 0.353 4.994 4.640 0.000 0.000 0.248 22 D C 1.065 177.328 176.300 -0.063 0.000 1.170 22 D CA 0.013 53.961 54.000 -0.087 0.000 0.977 22 D CB 0.705 41.462 40.800 -0.073 0.000 1.120 22 D HN 0.203 nan 8.370 nan 0.000 0.481 23 L N -0.429 120.760 121.223 -0.056 0.000 5.259 23 L HA -0.295 4.045 4.340 0.000 0.000 0.412 23 L C 1.371 178.218 176.870 -0.040 0.000 0.876 23 L CA 1.322 56.139 54.840 -0.039 0.000 1.762 23 L CB -1.409 40.634 42.059 -0.027 0.000 1.441 23 L HN 0.606 nan 8.230 nan 0.000 0.615 24 I N -2.061 118.479 120.570 -0.050 0.000 3.936 24 I HA 0.163 4.333 4.170 0.000 0.000 0.330 24 I C 2.015 178.095 176.117 -0.061 0.000 1.509 24 I CA -0.353 60.919 61.300 -0.047 0.000 1.126 24 I CB 0.128 38.102 38.000 -0.042 0.000 1.115 24 I HN 0.197 nan 8.210 nan 0.000 0.424 25 R N 1.695 122.150 120.500 -0.076 0.000 2.140 25 R HA 0.275 4.615 4.340 0.000 0.000 0.213 25 R C 1.024 177.282 176.300 -0.069 0.000 1.059 25 R CA 0.889 56.931 56.100 -0.097 0.000 1.000 25 R CB -1.216 29.000 30.300 -0.140 0.000 0.910 25 R HN 0.319 nan 8.270 nan 0.000 0.455 26 G N 2.701 111.469 108.800 -0.053 0.000 2.529 26 G HA2 0.066 4.026 3.960 0.000 0.000 0.277 26 G HA3 0.066 4.026 3.960 0.000 0.000 0.277 26 G C -0.070 174.814 174.900 -0.028 0.000 1.383 26 G CA -0.328 44.750 45.100 -0.037 0.000 1.050 26 G HN 0.346 nan 8.290 nan 0.000 0.526 27 K N -0.631 119.757 120.400 -0.020 0.000 2.332 27 K HA 0.186 4.506 4.320 0.000 0.000 0.246 27 K C -0.285 176.306 176.600 -0.015 0.000 1.066 27 K CA -0.326 55.952 56.287 -0.015 0.000 0.898 27 K CB -0.001 32.493 32.500 -0.010 0.000 1.192 27 K HN 0.356 nan 8.250 nan 0.000 0.509 28 K N -0.408 119.985 120.400 -0.012 0.000 6.527 28 K HA -0.129 4.191 4.320 0.000 0.000 0.707 28 K C 0.657 177.249 176.600 -0.014 0.000 2.023 28 K CA 0.714 56.994 56.287 -0.011 0.000 1.629 28 K CB -1.660 30.833 32.500 -0.010 0.000 1.835 28 K HN 0.606 nan 8.250 nan 0.000 0.314 29 V N 2.285 122.191 119.914 -0.014 0.000 2.453 29 V HA -0.234 3.886 4.120 0.000 0.000 0.247 29 V C 2.248 178.333 176.094 -0.015 0.000 1.048 29 V CA 2.665 64.956 62.300 -0.015 0.000 1.049 29 V CB -0.044 31.770 31.823 -0.016 0.000 0.672 29 V HN 0.876 nan 8.190 nan 0.000 0.457 30 S N -0.649 115.043 115.700 -0.013 0.000 2.399 30 S HA -0.216 4.254 4.470 0.000 0.000 0.231 30 S C 1.748 176.341 174.600 -0.012 0.000 1.022 30 S CA 1.136 59.328 58.200 -0.012 0.000 0.983 30 S CB -0.512 62.683 63.200 -0.009 0.000 0.803 30 S HN 0.656 nan 8.310 nan 0.000 0.480 31 Q N 0.646 120.439 119.800 -0.012 0.000 2.482 31 Q HA 0.340 4.680 4.340 0.000 0.000 0.209 31 Q C 1.616 177.607 176.000 -0.015 0.000 0.961 31 Q CA 0.798 56.595 55.803 -0.011 0.000 0.945 31 Q CB -0.125 28.607 28.738 -0.010 0.000 1.012 31 Q HN 0.801 nan 8.270 nan 0.000 0.515 32 A N -0.231 122.578 122.820 -0.018 0.000 2.324 32 A HA 0.095 4.415 4.320 0.000 0.000 0.220 32 A C 1.656 179.225 177.584 -0.026 0.000 1.209 32 A CA 0.101 52.125 52.037 -0.022 0.000 0.918 32 A CB 0.211 19.198 19.000 -0.023 0.000 0.959 32 A HN 0.302 nan 8.150 nan 0.000 0.507 33 L N -1.444 119.764 121.223 -0.026 0.000 2.316 33 L HA 0.220 4.560 4.340 0.000 0.000 0.207 33 L C 1.644 178.488 176.870 -0.043 0.000 1.070 33 L CA 1.562 56.381 54.840 -0.034 0.000 0.820 33 L CB -0.852 41.189 42.059 -0.030 0.000 0.992 33 L HN 0.234 nan 8.230 nan 0.000 0.466 34 D N 0.715 121.099 120.400 -0.028 0.000 2.144 34 D HA -0.163 4.477 4.640 0.000 0.000 0.199 34 D C 1.066 177.354 176.300 -0.020 0.000 0.984 34 D CA 0.954 54.942 54.000 -0.021 0.000 0.834 34 D CB 0.000 40.800 40.800 -0.000 0.000 0.955 34 D HN 0.370 nan 8.370 nan 0.000 0.465 35 I N 0.203 120.765 120.570 -0.015 0.000 2.797 35 I HA 0.140 4.310 4.170 0.000 0.000 0.310 35 I C 1.175 177.274 176.117 -0.030 0.000 0.990 35 I CA -0.395 60.903 61.300 -0.005 0.000 1.228 35 I CB 1.732 39.732 38.000 -0.000 0.000 1.406 35 I HN 0.198 nan 8.210 nan 0.000 0.534 36 L N 4.109 125.318 121.223 -0.022 0.000 4.110 36 L HA -0.217 4.123 4.340 0.000 0.000 0.404 36 L C 1.335 178.158 176.870 -0.079 0.000 0.763 36 L CA 2.155 56.973 54.840 -0.035 0.000 2.413 36 L CB -2.077 39.960 42.059 -0.036 0.000 1.244 36 L HN 0.853 nan 8.230 nan 0.000 0.614 37 T N -1.155 113.305 114.554 -0.156 0.000 2.985 37 T HA 0.083 4.434 4.350 0.000 0.000 0.266 37 T C 0.151 174.572 174.700 -0.465 0.000 1.076 37 T CA 1.557 63.445 62.100 -0.353 0.000 1.135 37 T CB -0.189 68.366 68.868 -0.523 0.000 0.890 37 T HN 0.355 nan 8.240 nan 0.000 0.480 38 Y N 0.899 121.197 120.300 -0.003 0.000 2.681 38 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 38 Y C 0.922 176.819 175.900 -0.004 0.000 1.029 38 Y CA -1.107 56.992 58.100 -0.003 0.000 1.279 38 Y CB 1.249 39.707 38.460 -0.003 0.000 1.096 38 Y HN -0.045 nan 8.280 nan 0.000 0.580 39 T N -0.676 113.951 114.554 0.121 0.000 2.969 39 T HA 0.017 4.367 4.350 0.000 0.000 0.250 39 T C 0.785 175.521 174.700 0.059 0.000 1.021 39 T CA 0.138 62.279 62.100 0.068 0.000 1.003 39 T CB 0.037 68.924 68.868 0.032 0.000 1.040 39 T HN 0.602 nan 8.240 nan 0.000 0.492 40 N N 1.407 120.149 118.700 0.070 0.000 2.753 40 N HA -0.144 4.596 4.740 0.000 0.000 0.251 40 N C -0.520 175.010 175.510 0.032 0.000 1.097 40 N CA 1.141 54.221 53.050 0.050 0.000 0.786 40 N CB -0.870 37.640 38.487 0.039 0.000 1.137 40 N HN 0.529 nan 8.380 nan 0.000 0.566 41 K N 0.264 120.682 120.400 0.029 0.000 2.422 41 K HA 0.329 4.649 4.320 0.000 0.000 0.251 41 K C 0.754 177.365 176.600 0.018 0.000 0.933 41 K CA -0.794 55.504 56.287 0.019 0.000 0.798 41 K CB 1.926 34.434 32.500 0.013 0.000 1.238 41 K HN -0.147 nan 8.250 nan 0.000 0.428 42 K N 0.613 121.023 120.400 0.017 0.000 2.281 42 K HA -0.128 4.193 4.320 0.000 0.000 0.203 42 K C 0.853 177.463 176.600 0.017 0.000 1.046 42 K CA 1.252 57.550 56.287 0.018 0.000 0.938 42 K CB -0.077 32.434 32.500 0.018 0.000 0.737 42 K HN 0.594 nan 8.250 nan 0.000 0.458 43 A N 0.646 123.473 122.820 0.012 0.000 3.077 43 A HA 0.384 4.704 4.320 0.000 0.000 0.255 43 A C 0.845 178.432 177.584 0.006 0.000 1.728 43 A CA 0.368 52.410 52.037 0.008 0.000 1.383 43 A CB -0.406 18.593 19.000 -0.002 0.000 1.097 43 A HN 0.301 nan 8.150 nan 0.000 0.634 44 A N 0.120 122.946 122.820 0.010 0.000 1.853 44 A HA 0.451 4.771 4.320 0.000 0.000 0.204 44 A C 0.948 178.535 177.584 0.005 0.000 1.724 44 A CA 0.899 52.938 52.037 0.004 0.000 1.105 44 A CB -0.496 18.507 19.000 0.006 0.000 1.101 44 A HN 1.224 nan 8.150 nan 0.000 0.495 45 V N -2.718 117.203 119.914 0.012 0.000 3.441 45 V HA 0.613 4.733 4.120 0.000 0.000 0.300 45 V C 1.380 177.496 176.094 0.037 0.000 1.062 45 V CA 0.215 62.523 62.300 0.014 0.000 1.064 45 V CB 0.978 32.808 31.823 0.012 0.000 1.197 45 V HN 1.591 nan 8.190 nan 0.000 0.451 46 L N 0.179 121.425 121.223 0.039 0.000 3.530 46 L HA -0.239 4.101 4.340 0.000 0.000 0.357 46 L C 1.704 178.658 176.870 0.139 0.000 2.051 46 L CA 2.654 57.537 54.840 0.071 0.000 2.804 46 L CB -1.845 40.278 42.059 0.105 0.000 1.640 46 L HN 0.766 nan 8.230 nan 0.000 0.757 47 V N 0.452 120.443 119.914 0.129 0.000 3.041 47 V HA -0.151 3.969 4.120 0.000 0.000 0.260 47 V C 2.374 178.514 176.094 0.076 0.000 1.105 47 V CA 2.197 64.576 62.300 0.133 0.000 1.125 47 V CB -0.468 31.376 31.823 0.034 0.000 0.730 47 V HN 0.774 nan 8.190 nan 0.000 0.479 48 K N -1.382 119.042 120.400 0.041 0.000 2.242 48 K HA 0.072 4.392 4.320 0.000 0.000 0.200 48 K C 1.938 178.542 176.600 0.006 0.000 1.050 48 K CA 0.147 56.440 56.287 0.010 0.000 0.981 48 K CB -0.302 32.191 32.500 -0.012 0.000 0.795 48 K HN 0.144 nan 8.250 nan 0.000 0.477 49 K N 1.607 122.012 120.400 0.008 0.000 2.211 49 K HA -0.039 4.281 4.320 0.000 0.000 0.204 49 K C 1.443 178.033 176.600 -0.017 0.000 1.047 49 K CA 1.086 57.365 56.287 -0.014 0.000 0.935 49 K CB -0.456 32.025 32.500 -0.031 0.000 0.728 49 K HN 0.331 nan 8.250 nan 0.000 0.452 50 V N -2.728 117.194 119.914 0.013 0.000 3.211 50 V HA 0.316 4.436 4.120 0.000 0.000 0.319 50 V C 1.329 177.443 176.094 0.033 0.000 1.096 50 V CA -0.883 61.434 62.300 0.028 0.000 1.029 50 V CB 1.419 33.309 31.823 0.111 0.000 1.137 50 V HN 0.215 nan 8.190 nan 0.000 0.453 51 L N -1.187 120.054 121.223 0.030 0.000 4.977 51 L HA -0.258 4.083 4.340 0.000 0.000 0.398 51 L C 1.577 178.445 176.870 -0.004 0.000 0.818 51 L CA 2.813 57.660 54.840 0.011 0.000 2.090 51 L CB -1.322 40.742 42.059 0.008 0.000 1.320 51 L HN 1.198 nan 8.230 nan 0.000 0.615 52 E N -0.586 119.611 120.200 -0.005 0.000 2.340 52 E HA 0.033 4.383 4.350 0.000 0.000 0.198 52 E C 1.697 178.288 176.600 -0.014 0.000 0.961 52 E CA 0.792 57.184 56.400 -0.013 0.000 0.905 52 E CB 0.203 29.894 29.700 -0.015 0.000 0.884 52 E HN 0.733 nan 8.360 nan 0.000 0.491 53 S N -0.498 115.194 115.700 -0.013 0.000 2.511 53 S HA 0.292 4.762 4.470 0.000 0.000 0.214 53 S C 1.909 176.496 174.600 -0.022 0.000 0.997 53 S CA 0.235 58.425 58.200 -0.016 0.000 0.908 53 S CB 0.881 64.069 63.200 -0.020 0.000 0.803 53 S HN 0.271 nan 8.310 nan 0.000 0.504 54 A N 3.090 125.901 122.820 -0.015 0.000 1.929 54 A HA 0.172 4.492 4.320 0.000 0.000 0.216 54 A C 2.180 179.743 177.584 -0.036 0.000 1.176 54 A CA 1.188 53.216 52.037 -0.014 0.000 0.628 54 A CB -0.908 18.095 19.000 0.005 0.000 0.816 54 A HN 0.778 nan 8.150 nan 0.000 0.444 55 I N -2.536 118.013 120.570 -0.036 0.000 2.614 55 I HA 0.139 4.309 4.170 0.000 0.000 0.258 55 I C 1.278 177.345 176.117 -0.084 0.000 1.189 55 I CA 0.469 61.740 61.300 -0.048 0.000 1.462 55 I CB -0.567 37.413 38.000 -0.034 0.000 1.092 55 I HN 0.198 nan 8.210 nan 0.000 0.442 56 A N 1.672 124.442 122.820 -0.084 0.000 2.313 56 A HA 0.229 4.549 4.320 0.000 0.000 0.261 56 A C 1.002 178.436 177.584 -0.250 0.000 1.090 56 A CA 0.405 52.359 52.037 -0.139 0.000 0.807 56 A CB 0.253 19.231 19.000 -0.036 0.000 1.055 56 A HN 0.639 nan 8.150 nan 0.000 0.492 57 N N -1.674 116.648 118.700 -0.629 0.000 2.946 57 N HA -0.265 4.475 4.740 0.000 0.000 0.228 57 N C 0.828 176.127 175.510 -0.352 0.000 0.873 57 N CA 2.939 55.643 53.050 -0.577 0.000 1.029 57 N CB -1.371 37.038 38.487 -0.129 0.000 1.047 57 N HN 1.021 nan 8.380 nan 0.000 0.612 58 A N -0.750 121.903 122.820 -0.279 0.000 1.956 58 A HA 0.117 4.437 4.320 0.000 0.000 0.212 58 A C 1.914 179.411 177.584 -0.146 0.000 1.188 58 A CA 1.135 53.081 52.037 -0.150 0.000 0.675 58 A CB -0.135 18.807 19.000 -0.096 0.000 0.845 58 A HN 0.395 nan 8.150 nan 0.000 0.455 59 E N 0.830 120.911 120.200 -0.198 0.000 2.004 59 E HA -0.052 4.298 4.350 0.000 0.000 0.192 59 E C 0.423 176.977 176.600 -0.077 0.000 0.987 59 E CA 1.044 57.378 56.400 -0.110 0.000 0.822 59 E CB -0.962 28.694 29.700 -0.075 0.000 0.779 59 E HN 0.887 nan 8.360 nan 0.000 0.458 60 H N 0.973 120.042 119.070 -0.002 0.000 2.610 60 H HA 0.371 4.927 4.556 0.000 0.000 0.336 60 H C 0.330 175.657 175.328 -0.001 0.000 1.087 60 H CA -0.592 55.455 56.048 -0.002 0.000 1.405 60 H CB 0.471 30.231 29.762 -0.003 0.000 1.460 60 H HN 0.014 nan 8.280 nan 0.000 0.538 61 N N 2.738 121.525 118.700 0.146 0.000 4.189 61 N HA -0.213 4.527 4.740 0.000 0.000 0.324 61 N C -1.174 174.342 175.510 0.011 0.000 2.163 61 N CA 0.966 54.072 53.050 0.094 0.000 2.977 61 N CB -0.468 38.118 38.487 0.165 0.000 0.306 61 N HN 1.045 nan 8.380 nan 0.000 0.759 62 D N -0.224 120.183 120.400 0.011 0.000 2.699 62 D HA -0.127 4.513 4.640 0.000 0.000 0.239 62 D C 0.839 177.131 176.300 -0.013 0.000 1.136 62 D CA 1.626 55.623 54.000 -0.005 0.000 0.668 62 D CB -1.789 39.002 40.800 -0.016 0.000 1.060 62 D HN 0.912 nan 8.370 nan 0.000 0.429 63 G N 0.173 108.972 108.800 -0.002 0.000 2.368 63 G HA2 0.326 4.286 3.960 0.000 0.000 0.247 63 G HA3 0.326 4.286 3.960 0.000 0.000 0.247 63 G C 0.284 175.178 174.900 -0.011 0.000 0.855 63 G CA 0.718 45.816 45.100 -0.003 0.000 0.943 63 G HN 0.898 nan 8.290 nan 0.000 0.374 64 A N 2.748 125.558 122.820 -0.017 0.000 2.590 64 A HA 0.591 4.911 4.320 0.000 0.000 0.294 64 A C -1.074 176.500 177.584 -0.017 0.000 1.046 64 A CA -0.816 51.211 52.037 -0.017 0.000 0.684 64 A CB 1.193 20.179 19.000 -0.025 0.000 1.279 64 A HN 0.605 nan 8.150 nan 0.000 0.415 65 D N 0.785 121.177 120.400 -0.013 0.000 2.177 65 D HA 0.428 5.068 4.640 0.000 0.000 0.247 65 D C 1.031 177.323 176.300 -0.013 0.000 1.063 65 D CA -0.346 53.648 54.000 -0.010 0.000 0.867 65 D CB 1.464 42.261 40.800 -0.006 0.000 1.168 65 D HN 0.422 nan 8.370 nan 0.000 0.445 66 I N 1.858 122.420 120.570 -0.013 0.000 2.830 66 I HA -0.135 4.035 4.170 0.000 0.000 0.263 66 I C 1.063 177.173 176.117 -0.011 0.000 1.230 66 I CA 1.125 62.416 61.300 -0.015 0.000 1.480 66 I CB -0.259 37.733 38.000 -0.014 0.000 1.095 66 I HN 0.384 nan 8.210 nan 0.000 0.455 67 D N -1.277 119.118 120.400 -0.008 0.000 2.317 67 D HA -0.100 4.540 4.640 0.000 0.000 0.211 67 D C 0.937 177.233 176.300 -0.006 0.000 0.966 67 D CA 0.924 54.921 54.000 -0.006 0.000 0.876 67 D CB -0.226 40.572 40.800 -0.004 0.000 0.927 67 D HN 0.344 nan 8.370 nan 0.000 0.519 68 D N -1.015 119.381 120.400 -0.007 0.000 2.539 68 D HA 0.165 4.805 4.640 0.000 0.000 0.232 68 D C -0.509 175.787 176.300 -0.008 0.000 1.256 68 D CA -0.401 53.596 54.000 -0.006 0.000 0.810 68 D CB 0.526 41.323 40.800 -0.005 0.000 1.090 68 D HN 0.218 nan 8.370 nan 0.000 0.519 69 L N -0.632 120.585 121.223 -0.010 0.000 2.319 69 L HA 0.580 4.920 4.340 0.000 0.000 0.280 69 L C -0.103 176.760 176.870 -0.011 0.000 1.099 69 L CA -0.191 54.642 54.840 -0.012 0.000 0.828 69 L CB 0.579 42.628 42.059 -0.017 0.000 1.150 69 L HN -0.343 nan 8.230 nan 0.000 0.442 70 K N 2.819 123.213 120.400 -0.009 0.000 2.378 70 K HA 0.628 4.948 4.320 0.000 0.000 0.244 70 K C -1.076 175.519 176.600 -0.009 0.000 1.039 70 K CA -0.949 55.332 56.287 -0.010 0.000 0.863 70 K CB 2.034 34.529 32.500 -0.008 0.000 1.326 70 K HN 0.413 nan 8.250 nan 0.000 0.460 71 V N 1.452 121.359 119.914 -0.013 0.000 2.432 71 V HA 0.102 4.222 4.120 0.000 0.000 0.271 71 V C 1.405 177.492 176.094 -0.012 0.000 1.046 71 V CA 0.080 62.372 62.300 -0.014 0.000 0.945 71 V CB 0.902 32.709 31.823 -0.027 0.000 0.992 71 V HN 0.970 nan 8.190 nan 0.000 0.471 72 T N 3.602 118.158 114.554 0.003 0.000 3.044 72 T HA 0.187 4.537 4.350 0.000 0.000 0.237 72 T C 0.651 175.367 174.700 0.027 0.000 1.001 72 T CA 0.562 62.671 62.100 0.015 0.000 1.160 72 T CB 0.194 69.079 68.868 0.029 0.000 0.889 72 T HN 0.432 nan 8.240 nan 0.000 0.442 73 K N 2.277 122.711 120.400 0.056 0.000 2.468 73 K HA 0.491 4.811 4.320 0.000 0.000 0.252 73 K C -1.052 175.595 176.600 0.078 0.000 0.932 73 K CA -0.764 55.596 56.287 0.122 0.000 0.794 73 K CB 2.252 34.938 32.500 0.311 0.000 1.241 73 K HN 0.487 nan 8.250 nan 0.000 0.428 74 I N -0.318 120.177 120.570 -0.124 0.000 2.611 74 I HA 0.546 4.716 4.170 0.000 0.000 0.287 74 I C -1.458 174.384 176.117 -0.459 0.000 1.184 74 I CA -0.707 60.503 61.300 -0.150 0.000 1.054 74 I CB 0.620 38.517 38.000 -0.171 0.000 1.257 74 I HN 0.328 nan 8.210 nan 0.000 0.435 75 F N 4.740 124.569 119.950 -0.202 0.000 2.603 75 F HA 0.778 5.305 4.527 0.000 0.000 0.317 75 F C 0.180 175.670 175.800 -0.516 0.000 1.066 75 F CA -1.129 56.719 58.000 -0.253 0.000 0.941 75 F CB 2.322 41.232 39.000 -0.151 0.000 1.291 75 F HN 0.406 nan 8.300 nan 0.000 0.472 76 V N -0.448 119.361 119.914 -0.176 0.000 2.385 76 V HA 0.670 4.790 4.120 0.000 0.000 0.277 76 V C -1.703 174.398 176.094 0.011 0.000 1.012 76 V CA -0.403 61.758 62.300 -0.232 0.000 0.832 76 V CB 1.167 32.899 31.823 -0.152 0.000 1.028 76 V HN 0.728 nan 8.190 nan 0.000 0.436 77 D N 3.302 123.842 120.400 0.233 0.000 2.452 77 D HA 0.654 5.295 4.640 0.000 0.000 0.226 77 D C -0.580 175.879 176.300 0.265 0.000 1.366 77 D CA 0.168 54.317 54.000 0.249 0.000 0.986 77 D CB 2.613 43.528 40.800 0.192 0.000 1.420 77 D HN 0.800 nan 8.370 nan 0.000 0.583 78 E N 0.247 120.530 120.200 0.139 0.000 2.271 78 E HA 0.608 4.958 4.350 0.000 0.000 0.262 78 E C -1.016 175.614 176.600 0.050 0.000 1.352 78 E CA -0.458 55.976 56.400 0.056 0.000 0.906 78 E CB 0.614 30.304 29.700 -0.016 0.000 1.492 78 E HN 0.438 nan 8.360 nan 0.000 0.429 79 G N -0.421 108.396 108.800 0.028 0.000 3.319 79 G HA2 0.566 4.526 3.960 0.000 0.000 0.158 79 G HA3 0.566 4.526 3.960 0.000 0.000 0.158 79 G C -2.471 172.444 174.900 0.025 0.000 1.205 79 G CA -0.082 45.036 45.100 0.030 0.000 1.252 79 G HN 0.448 nan 8.290 nan 0.000 0.668 80 P HA 0.453 nan 4.420 nan 0.000 0.293 80 P C 0.103 177.411 177.300 0.015 0.000 1.304 80 P CA -0.313 62.794 63.100 0.012 0.000 0.767 80 P CB 1.150 32.854 31.700 0.006 0.000 1.247 81 S N -0.498 115.209 115.700 0.012 0.000 2.625 81 S HA 0.661 5.131 4.470 0.000 0.000 0.262 81 S C -0.323 174.282 174.600 0.009 0.000 1.223 81 S CA -0.285 57.921 58.200 0.012 0.000 0.993 81 S CB -0.311 62.895 63.200 0.010 0.000 1.051 81 S HN 0.498 nan 8.310 nan 0.000 0.562 82 M N 1.687 121.291 119.600 0.008 0.000 2.447 82 M HA 0.244 4.724 4.480 0.000 0.000 0.292 82 M C -1.616 174.687 176.300 0.005 0.000 1.083 82 M CA -0.647 54.656 55.300 0.005 0.000 0.907 82 M CB 1.188 33.791 32.600 0.005 0.000 1.829 82 M HN 0.603 nan 8.290 nan 0.000 0.518 83 K N 3.532 123.934 120.400 0.003 0.000 2.401 83 K HA 0.273 4.593 4.320 0.000 0.000 0.278 83 K C -1.231 175.371 176.600 0.003 0.000 1.018 83 K CA 0.325 56.614 56.287 0.003 0.000 0.981 83 K CB 0.615 33.116 32.500 0.002 0.000 0.933 83 K HN 0.709 nan 8.250 nan 0.000 0.477 84 R N 5.438 125.941 120.500 0.004 0.000 2.531 84 R HA 0.283 4.623 4.340 0.000 0.000 0.293 84 R C -0.775 175.527 176.300 0.004 0.000 1.124 84 R CA -0.511 55.591 56.100 0.004 0.000 0.945 84 R CB 0.366 30.669 30.300 0.006 0.000 1.195 84 R HN 0.665 nan 8.270 nan 0.000 0.433 85 I N 5.137 125.709 120.570 0.003 0.000 2.372 85 I HA 0.079 4.249 4.170 0.000 0.000 0.298 85 I C 0.700 176.820 176.117 0.004 0.000 1.137 85 I CA -0.014 61.288 61.300 0.003 0.000 1.314 85 I CB 0.299 38.301 38.000 0.002 0.000 1.444 85 I HN 0.314 nan 8.210 nan 0.000 0.541 86 M N 9.924 129.526 119.600 0.004 0.000 2.480 86 M HA 0.441 4.921 4.480 0.000 0.000 0.320 86 M C -2.534 173.768 176.300 0.004 0.000 1.141 86 M CA -2.599 52.704 55.300 0.005 0.000 1.102 86 M CB 0.164 32.767 32.600 0.006 0.000 1.249 86 M HN 0.020 nan 8.290 nan 0.000 0.446 87 P HA -0.020 nan 4.420 nan 0.000 0.253 87 P C -0.820 176.482 177.300 0.004 0.000 1.170 87 P CA 0.445 63.547 63.100 0.003 0.000 0.806 87 P CB 0.044 31.746 31.700 0.003 0.000 0.775 88 R N 3.632 124.134 120.500 0.004 0.000 3.055 88 R HA 0.863 5.203 4.340 0.000 0.000 0.231 88 R C 0.128 176.430 176.300 0.003 0.000 1.443 88 R CA -0.423 55.679 56.100 0.004 0.000 1.063 88 R CB -0.127 30.175 30.300 0.004 0.000 1.514 88 R HN 0.380 nan 8.270 nan 0.000 0.510 89 A N 0.358 123.180 122.820 0.003 0.000 6.219 89 A HA -0.275 4.045 4.320 0.000 0.000 0.263 89 A C 0.616 178.201 177.584 0.003 0.000 2.100 89 A CA 1.321 53.359 52.037 0.003 0.000 0.709 89 A CB -1.363 17.638 19.000 0.003 0.000 1.081 89 A HN 0.825 nan 8.150 nan 0.000 0.372 90 K N 0.372 120.773 120.400 0.002 0.000 2.459 90 K HA 0.357 4.677 4.320 0.000 0.000 0.193 90 K C 0.807 177.408 176.600 0.002 0.000 1.030 90 K CA 0.916 57.205 56.287 0.002 0.000 1.026 90 K CB 0.204 32.705 32.500 0.002 0.000 0.809 90 K HN 1.947 nan 8.250 nan 0.000 0.504 91 G N 1.332 110.133 108.800 0.002 0.000 2.225 91 G HA2 0.130 4.091 3.960 0.000 0.000 0.184 91 G HA3 0.130 4.091 3.960 0.000 0.000 0.184 91 G C -1.352 173.549 174.900 0.002 0.000 2.549 91 G CA -0.869 44.232 45.100 0.002 0.000 0.925 91 G HN 0.029 nan 8.290 nan 0.000 0.550 92 R N 0.549 121.051 120.500 0.002 0.000 2.909 92 R HA 0.949 5.289 4.340 0.000 0.000 0.262 92 R C -1.305 174.996 176.300 0.002 0.000 1.095 92 R CA 0.155 56.256 56.100 0.002 0.000 0.965 92 R CB 1.168 31.469 30.300 0.002 0.000 1.300 92 R HN 1.625 nan 8.270 nan 0.000 0.442 93 A N 1.177 123.999 122.820 0.002 0.000 2.414 93 A HA 0.593 4.913 4.320 0.000 0.000 0.286 93 A C -1.864 175.722 177.584 0.002 0.000 1.073 93 A CA -0.320 51.719 52.037 0.002 0.000 0.727 93 A CB 1.136 20.137 19.000 0.002 0.000 1.215 93 A HN 0.610 nan 8.150 nan 0.000 0.430 94 D N 0.980 121.381 120.400 0.003 0.000 2.859 94 D HA 0.461 5.101 4.640 0.000 0.000 0.223 94 D C -0.520 175.782 176.300 0.003 0.000 1.218 94 D CA -0.405 53.597 54.000 0.003 0.000 0.850 94 D CB 1.336 42.138 40.800 0.003 0.000 1.656 94 D HN 0.495 nan 8.370 nan 0.000 0.484 95 R N 2.701 123.203 120.500 0.003 0.000 2.357 95 R HA 0.443 4.784 4.340 0.000 0.000 0.296 95 R C -0.230 176.073 176.300 0.005 0.000 1.052 95 R CA -0.788 55.314 56.100 0.004 0.000 0.988 95 R CB 0.985 31.287 30.300 0.003 0.000 1.025 95 R HN 0.432 nan 8.270 nan 0.000 0.469 96 I N 4.974 125.547 120.570 0.005 0.000 2.304 96 I HA 0.056 4.226 4.170 0.000 0.000 0.291 96 I C 0.959 177.080 176.117 0.007 0.000 1.018 96 I CA -0.227 61.076 61.300 0.006 0.000 1.260 96 I CB 1.140 39.144 38.000 0.007 0.000 1.390 96 I HN 0.604 nan 8.210 nan 0.000 0.475 97 L N 6.118 127.346 121.223 0.007 0.000 2.777 97 L HA 0.048 4.388 4.340 0.000 0.000 0.244 97 L C 1.366 178.242 176.870 0.010 0.000 1.235 97 L CA -0.157 54.688 54.840 0.008 0.000 1.062 97 L CB -0.722 41.342 42.059 0.008 0.000 1.340 97 L HN 0.554 nan 8.230 nan 0.000 0.439 98 K N 2.383 122.790 120.400 0.011 0.000 2.559 98 K HA 0.001 4.321 4.320 0.000 0.000 0.279 98 K C -0.426 176.184 176.600 0.017 0.000 0.967 98 K CA 0.525 56.821 56.287 0.014 0.000 1.000 98 K CB 0.555 33.063 32.500 0.014 0.000 0.890 98 K HN 0.291 nan 8.250 nan 0.000 0.501 99 R N 1.233 121.746 120.500 0.021 0.000 2.750 99 R HA 0.294 4.635 4.340 0.000 0.000 0.281 99 R C -0.112 176.207 176.300 0.033 0.000 0.972 99 R CA -0.809 55.306 56.100 0.025 0.000 0.912 99 R CB 1.560 31.875 30.300 0.025 0.000 1.187 99 R HN 0.836 nan 8.270 nan 0.000 0.464 100 T N -1.611 112.967 114.554 0.040 0.000 2.833 100 T HA 0.430 4.780 4.350 0.000 0.000 0.292 100 T C 0.710 175.448 174.700 0.062 0.000 1.031 100 T CA -0.510 61.622 62.100 0.054 0.000 0.937 100 T CB 1.001 69.907 68.868 0.064 0.000 1.256 100 T HN 0.619 nan 8.240 nan 0.000 0.551 101 S N -1.235 114.512 115.700 0.078 0.000 2.721 101 S HA 0.473 4.944 4.470 0.000 0.000 0.296 101 S C -0.585 174.099 174.600 0.140 0.000 1.093 101 S CA -0.861 57.385 58.200 0.077 0.000 0.959 101 S CB 0.512 63.730 63.200 0.031 0.000 1.301 101 S HN 1.239 nan 8.310 nan 0.000 0.550 102 H N -0.751 118.285 119.070 -0.057 0.000 3.225 102 H HA 0.314 4.870 4.556 0.000 0.000 0.338 102 H C -1.888 173.327 175.328 -0.188 0.000 1.433 102 H CA -0.571 55.437 56.048 -0.067 0.000 1.648 102 H CB 0.084 29.846 29.762 -0.000 0.000 2.064 102 H HN 0.579 nan 8.280 nan 0.000 0.587 103 I N 5.070 125.342 120.570 -0.496 0.000 2.313 103 I HA 0.120 4.290 4.170 0.000 0.000 0.286 103 I C 0.389 176.357 176.117 -0.248 0.000 1.091 103 I CA -0.216 60.713 61.300 -0.619 0.000 1.216 103 I CB 1.232 38.630 38.000 -1.003 0.000 1.434 103 I HN 0.439 nan 8.210 nan 0.000 0.487 104 T N 5.334 119.771 114.554 -0.194 0.000 2.897 104 T HA 0.452 4.802 4.350 0.000 0.000 0.294 104 T C -0.045 174.674 174.700 0.030 0.000 1.004 104 T CA -0.129 61.991 62.100 0.034 0.000 1.106 104 T CB 1.445 70.380 68.868 0.111 0.000 0.949 104 T HN 0.222 nan 8.240 nan 0.000 0.520 105 V N 3.504 123.463 119.914 0.076 0.000 2.655 105 V HA 0.384 4.504 4.120 0.000 0.000 0.301 105 V C -0.804 175.320 176.094 0.050 0.000 1.082 105 V CA -0.837 61.492 62.300 0.047 0.000 0.899 105 V CB 2.170 34.022 31.823 0.048 0.000 1.014 105 V HN 0.684 nan 8.190 nan 0.000 0.429 106 V N 5.335 125.273 119.914 0.039 0.000 2.357 106 V HA 0.328 4.449 4.120 0.000 0.000 0.281 106 V C 0.009 176.113 176.094 0.016 0.000 1.015 106 V CA -0.601 61.719 62.300 0.034 0.000 0.827 106 V CB 1.749 33.602 31.823 0.051 0.000 1.018 106 V HN 0.751 nan 8.190 nan 0.000 0.432 107 V N 1.528 121.445 119.914 0.005 0.000 2.180 107 V HA 0.580 4.700 4.120 0.000 0.000 0.265 107 V C 0.319 176.408 176.094 -0.009 0.000 1.214 107 V CA 0.035 62.332 62.300 -0.005 0.000 1.130 107 V CB 0.033 31.849 31.823 -0.012 0.000 1.266 107 V HN 0.593 nan 8.190 nan 0.000 0.473 108 S N 1.773 117.471 115.700 -0.003 0.000 2.758 108 S HA 0.450 4.920 4.470 0.000 0.000 0.292 108 S C -0.228 174.369 174.600 -0.005 0.000 1.131 108 S CA -0.647 57.551 58.200 -0.004 0.000 0.997 108 S CB 0.920 64.121 63.200 0.002 0.000 1.111 108 S HN 0.747 nan 8.310 nan 0.000 0.552 109 D N 2.251 122.648 120.400 -0.005 0.000 2.346 109 D HA 0.165 4.805 4.640 0.000 0.000 0.260 109 D C 0.301 176.601 176.300 -0.001 0.000 1.252 109 D CA 0.142 54.140 54.000 -0.004 0.000 0.895 109 D CB 0.481 41.279 40.800 -0.004 0.000 1.097 109 D HN 0.153 nan 8.370 nan 0.000 0.489 110 R N 0.000 120.499 120.500 -0.001 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 0.001 0.000 0.921 110 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535