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 2vlt_1_A DATA FIRST_RESID 12 DATA SEQUENCE AEVISVHSLE QWTMQIEEAN TAKKLVVIDF TASWCGPCRI MAPVFADLAK DATA SEQUENCE KFPNAVFLKV DVDELKPIAE QFSVEAMPTF LFMKEGDVKD RVVGAIKEEL DATA SEQUENCE TAKVGLHAAA Q 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.543 177.584 -0.069 0.000 1.274 12 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 12 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 13 E N 0.522 120.693 120.200 -0.048 0.000 2.369 13 E HA 0.559 4.911 4.350 0.004 0.000 0.270 13 E C -0.871 175.710 176.600 -0.033 0.000 0.909 13 E CA -1.137 55.232 56.400 -0.052 0.000 0.775 13 E CB 2.505 32.194 29.700 -0.019 0.000 1.270 13 E HN 0.454 nan 8.360 nan 0.000 0.445 14 V N 2.594 122.492 119.914 -0.028 0.000 2.479 14 V HA 0.073 4.195 4.120 0.004 0.000 0.281 14 V C 0.144 176.281 176.094 0.071 0.000 1.031 14 V CA 0.289 62.627 62.300 0.063 0.000 1.038 14 V CB -0.129 31.778 31.823 0.140 0.000 0.981 14 V HN 0.466 nan 8.190 nan 0.000 0.478 15 I N 4.283 124.899 120.570 0.078 0.000 2.325 15 I HA 0.187 4.360 4.170 0.004 0.000 0.291 15 I C 0.656 176.778 176.117 0.009 0.000 1.019 15 I CA 0.401 61.724 61.300 0.039 0.000 1.302 15 I CB 1.212 39.227 38.000 0.026 0.000 1.401 15 I HN 0.524 nan 8.210 nan 0.000 0.485 16 S N 5.523 121.195 115.700 -0.047 0.000 2.448 16 S HA 0.261 4.733 4.470 0.004 0.000 0.279 16 S C -0.060 174.329 174.600 -0.353 0.000 1.195 16 S CA -0.546 57.525 58.200 -0.216 0.000 1.051 16 S CB 0.824 63.882 63.200 -0.236 0.000 0.948 16 S HN 0.318 nan 8.310 nan 0.000 0.493 17 V N 5.919 125.655 119.914 -0.296 0.000 2.304 17 V HA 0.197 4.320 4.120 0.004 0.000 0.269 17 V C 0.622 176.616 176.094 -0.166 0.000 1.036 17 V CA -0.398 61.830 62.300 -0.119 0.000 0.840 17 V CB 0.378 32.264 31.823 0.104 0.000 1.036 17 V HN 0.913 nan 8.190 nan 0.000 0.466 18 H N 1.924 121.034 119.070 0.067 0.000 2.553 18 H HA 0.179 4.740 4.556 0.008 0.000 0.276 18 H C 1.168 176.528 175.328 0.052 0.000 0.979 18 H CA 0.772 56.848 56.048 0.047 0.000 1.268 18 H CB 0.966 30.750 29.762 0.037 0.000 1.450 18 H HN 0.654 nan 8.280 nan 0.000 0.527 19 S N -0.380 115.426 115.700 0.177 0.000 2.599 19 S HA 0.304 4.777 4.470 0.004 0.000 0.294 19 S C 1.064 175.753 174.600 0.148 0.000 1.094 19 S CA -0.782 57.498 58.200 0.135 0.000 0.931 19 S CB 1.829 65.099 63.200 0.116 0.000 1.093 19 S HN 0.039 nan 8.310 nan 0.000 0.488 20 L N 0.678 121.974 121.223 0.122 0.000 2.131 20 L HA -0.083 4.260 4.340 0.004 0.000 0.210 20 L C 2.380 179.370 176.870 0.200 0.000 1.092 20 L CA 1.357 56.291 54.840 0.157 0.000 0.759 20 L CB -0.648 41.467 42.059 0.094 0.000 0.903 20 L HN 0.693 nan 8.230 nan 0.000 0.435 21 E N -0.078 120.206 120.200 0.139 0.000 2.051 21 E HA -0.230 4.122 4.350 0.004 0.000 0.192 21 E C 2.248 178.917 176.600 0.116 0.000 0.991 21 E CA 1.095 57.562 56.400 0.112 0.000 0.799 21 E CB -0.182 29.566 29.700 0.079 0.000 0.748 21 E HN 0.443 nan 8.360 nan 0.000 0.449 22 Q N -0.587 119.290 119.800 0.129 0.000 2.124 22 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 22 Q C 1.873 177.947 176.000 0.123 0.000 0.977 22 Q CA 1.045 56.912 55.803 0.107 0.000 0.850 22 Q CB -0.293 28.510 28.738 0.109 0.000 0.901 22 Q HN 0.476 nan 8.270 nan 0.000 0.429 23 W N 1.259 122.568 121.300 0.015 0.000 2.317 23 W HA -0.251 4.409 4.660 -0.000 0.000 0.318 23 W C 1.604 178.138 176.519 0.026 0.000 1.227 23 W CA 2.006 59.363 57.345 0.019 0.000 1.269 23 W CB -0.435 29.048 29.460 0.039 0.000 1.155 23 W HN 0.120 nan 8.180 nan 0.000 0.484 24 T N 1.737 116.342 114.554 0.086 0.000 2.595 24 T HA -0.335 4.018 4.350 0.004 0.000 0.264 24 T C 1.906 176.547 174.700 -0.098 0.000 1.058 24 T CA 2.247 64.339 62.100 -0.014 0.000 1.166 24 T CB -0.881 68.042 68.868 0.092 0.000 0.863 24 T HN 0.220 nan 8.240 nan 0.000 0.415 25 M N 0.695 120.271 119.600 -0.040 0.000 2.089 25 M HA -0.233 4.250 4.480 0.004 0.000 0.257 25 M C 2.362 178.601 176.300 -0.103 0.000 1.071 25 M CA 1.690 56.959 55.300 -0.050 0.000 1.096 25 M CB -0.161 32.430 32.600 -0.015 0.000 1.330 25 M HN 0.113 nan 8.290 nan 0.000 0.403 26 Q N 0.075 119.785 119.800 -0.149 0.000 2.083 26 Q HA -0.087 4.256 4.340 0.004 0.000 0.198 26 Q C 2.071 177.906 176.000 -0.274 0.000 0.969 26 Q CA 1.296 56.987 55.803 -0.187 0.000 0.838 26 Q CB -0.335 28.291 28.738 -0.186 0.000 0.900 26 Q HN 0.573 nan 8.270 nan 0.000 0.436 27 I N 1.488 121.796 120.570 -0.437 0.000 2.202 27 I HA -0.249 3.924 4.170 0.004 0.000 0.242 27 I C 2.319 178.304 176.117 -0.220 0.000 1.091 27 I CA 1.452 62.497 61.300 -0.424 0.000 1.368 27 I CB -1.344 36.271 38.000 -0.642 0.000 1.058 27 I HN 0.377 nan 8.210 nan 0.000 0.410 28 E N 1.385 121.485 120.200 -0.166 0.000 2.077 28 E HA -0.239 4.113 4.350 0.004 0.000 0.193 28 E C 1.813 178.368 176.600 -0.075 0.000 0.989 28 E CA 1.289 57.634 56.400 -0.091 0.000 0.800 28 E CB -0.518 29.148 29.700 -0.056 0.000 0.746 28 E HN 0.551 nan 8.360 nan 0.000 0.452 29 E N 1.210 121.362 120.200 -0.080 0.000 2.077 29 E HA -0.177 4.175 4.350 0.004 0.000 0.193 29 E C 2.225 178.788 176.600 -0.062 0.000 0.989 29 E CA 1.118 57.482 56.400 -0.060 0.000 0.800 29 E CB -0.203 29.465 29.700 -0.054 0.000 0.746 29 E HN 0.418 nan 8.360 nan 0.000 0.452 30 A N 1.723 124.491 122.820 -0.088 0.000 1.933 30 A HA -0.201 4.121 4.320 0.004 0.000 0.218 30 A C 1.844 179.391 177.584 -0.062 0.000 1.175 30 A CA 1.456 53.446 52.037 -0.079 0.000 0.628 30 A CB -0.396 18.535 19.000 -0.114 0.000 0.814 30 A HN 0.126 nan 8.150 nan 0.000 0.444 31 N N -0.254 118.406 118.700 -0.067 0.000 2.188 31 N HA -0.088 4.655 4.740 0.004 0.000 0.184 31 N C 1.698 177.191 175.510 -0.028 0.000 1.018 31 N CA 1.821 54.844 53.050 -0.044 0.000 0.858 31 N CB -0.861 37.601 38.487 -0.043 0.000 0.989 31 N HN 0.462 nan 8.380 nan 0.000 0.426 32 T N 0.748 115.285 114.554 -0.030 0.000 2.746 32 T HA -0.055 4.297 4.350 0.004 0.000 0.267 32 T C 1.764 176.455 174.700 -0.015 0.000 1.039 32 T CA 1.392 63.481 62.100 -0.019 0.000 1.142 32 T CB -0.272 68.584 68.868 -0.020 0.000 0.866 32 T HN 0.345 nan 8.240 nan 0.000 0.444 33 A N 0.657 123.466 122.820 -0.018 0.000 2.206 33 A HA 0.136 4.459 4.320 0.004 0.000 0.211 33 A C 0.985 178.565 177.584 -0.008 0.000 1.158 33 A CA 0.486 52.516 52.037 -0.012 0.000 0.761 33 A CB -0.406 18.586 19.000 -0.013 0.000 0.801 33 A HN 0.579 nan 8.150 nan 0.000 0.473 34 K N -0.756 119.637 120.400 -0.011 0.000 3.071 34 K HA -0.184 4.139 4.320 0.004 0.000 0.265 34 K C -0.575 176.021 176.600 -0.005 0.000 1.060 34 K CA 1.073 57.356 56.287 -0.007 0.000 0.767 34 K CB -1.429 31.072 32.500 0.002 0.000 1.241 34 K HN 0.611 nan 8.250 nan 0.000 0.486 35 K N 0.782 121.172 120.400 -0.016 0.000 2.144 35 K HA 0.281 4.603 4.320 0.004 0.000 0.270 35 K C 0.152 176.731 176.600 -0.035 0.000 1.005 35 K CA -0.956 55.321 56.287 -0.016 0.000 0.932 35 K CB 0.796 33.285 32.500 -0.019 0.000 1.021 35 K HN 0.068 nan 8.250 nan 0.000 0.462 36 L N 2.885 124.089 121.223 -0.031 0.000 2.499 36 L HA 0.036 4.379 4.340 0.004 0.000 0.273 36 L C -0.961 175.817 176.870 -0.153 0.000 1.195 36 L CA 0.342 55.141 54.840 -0.068 0.000 0.882 36 L CB 0.623 42.657 42.059 -0.042 0.000 1.133 36 L HN 0.267 nan 8.230 nan 0.000 0.483 37 V N 6.153 125.956 119.914 -0.185 0.000 2.384 37 V HA 0.440 4.563 4.120 0.004 0.000 0.287 37 V C -0.311 175.566 176.094 -0.363 0.000 1.020 37 V CA -0.699 61.447 62.300 -0.258 0.000 0.850 37 V CB 1.571 33.268 31.823 -0.209 0.000 0.987 37 V HN 0.551 nan 8.190 nan 0.000 0.436 38 V N 6.549 126.128 119.914 -0.558 0.000 2.417 38 V HA 0.559 4.682 4.120 0.004 0.000 0.291 38 V C -0.400 175.548 176.094 -0.242 0.000 1.024 38 V CA -0.433 61.478 62.300 -0.648 0.000 0.861 38 V CB 1.570 32.744 31.823 -1.082 0.000 0.985 38 V HN 0.710 nan 8.190 nan 0.000 0.436 39 I N 3.586 124.024 120.570 -0.220 0.000 2.406 39 I HA 0.413 4.585 4.170 0.004 0.000 0.290 39 I C -0.392 175.490 176.117 -0.391 0.000 0.999 39 I CA -0.264 60.895 61.300 -0.236 0.000 1.124 39 I CB 1.818 39.596 38.000 -0.372 0.000 1.289 39 I HN 0.490 nan 8.210 nan 0.000 0.441 40 D N 6.486 126.506 120.400 -0.634 0.000 2.428 40 D HA 0.247 4.890 4.640 0.004 0.000 0.221 40 D C -0.854 174.986 176.300 -0.767 0.000 1.123 40 D CA -0.359 53.070 54.000 -0.952 0.000 0.869 40 D CB 0.255 40.169 40.800 -1.476 0.000 1.032 40 D HN 0.126 nan 8.370 nan 0.000 0.506 41 F N 2.557 122.192 119.950 -0.525 0.000 2.471 41 F HA 0.260 4.790 4.527 0.006 0.000 0.365 41 F C 1.353 176.895 175.800 -0.430 0.000 1.095 41 F CA 0.087 57.853 58.000 -0.391 0.000 1.174 41 F CB 1.138 39.960 39.000 -0.295 0.000 1.105 41 F HN 0.089 nan 8.300 nan 0.000 0.535 42 T N 2.190 116.619 114.554 -0.208 0.000 2.865 42 T HA 0.884 5.237 4.350 0.004 0.000 0.294 42 T C -1.470 173.050 174.700 -0.300 0.000 1.119 42 T CA -0.674 61.250 62.100 -0.293 0.000 1.007 42 T CB 1.485 70.174 68.868 -0.298 0.000 1.225 42 T HN 0.706 nan 8.240 nan 0.000 0.515 43 A N 0.752 123.298 122.820 -0.457 0.000 2.488 43 A HA 0.588 4.910 4.320 0.004 0.000 0.298 43 A C 0.988 178.217 177.584 -0.591 0.000 1.044 43 A CA 0.077 51.738 52.037 -0.626 0.000 0.693 43 A CB 1.144 19.413 19.000 -1.218 0.000 1.272 43 A HN 1.076 nan 8.150 nan 0.000 0.402 44 S N 1.250 116.757 115.700 -0.322 0.000 2.419 44 S HA -0.161 4.311 4.470 0.004 0.000 0.235 44 S C 1.328 175.893 174.600 -0.058 0.000 1.019 44 S CA 1.649 59.773 58.200 -0.126 0.000 0.982 44 S CB -0.564 62.645 63.200 0.015 0.000 0.789 44 S HN 1.136 nan 8.310 nan 0.000 0.490 45 W N 0.776 122.078 121.300 0.003 0.000 3.256 45 W HA 0.418 5.080 4.660 0.003 0.000 0.269 45 W C 0.579 177.100 176.519 0.002 0.000 1.310 45 W CA -0.643 56.704 57.345 0.003 0.000 1.673 45 W CB -1.244 28.217 29.460 0.001 0.000 1.115 45 W HN 0.345 nan 8.180 nan 0.000 0.686 46 C N 3.661 122.754 119.300 -0.346 0.000 2.281 46 C HA 0.605 5.067 4.460 0.004 0.000 0.336 46 C C 2.114 177.036 174.990 -0.113 0.000 1.217 46 C CA 0.395 59.212 59.018 -0.335 0.000 1.730 46 C CB -0.094 27.162 27.740 -0.808 0.000 2.338 46 C HN 0.469 nan 8.230 nan 0.000 0.521 47 G N 6.574 115.381 108.800 0.012 0.000 2.545 47 G HA2 -0.137 3.825 3.960 0.004 0.000 0.217 47 G HA3 -0.137 3.825 3.960 0.004 0.000 0.217 47 G C -0.644 174.258 174.900 0.003 0.000 1.218 47 G CA 1.255 46.369 45.100 0.024 0.000 0.787 47 G HN 0.650 nan 8.290 nan 0.000 0.571 48 P HA -0.013 nan 4.420 nan 0.000 0.221 48 P C 1.750 179.050 177.300 -0.002 0.000 1.145 48 P CA 0.803 63.912 63.100 0.015 0.000 0.795 48 P CB -0.127 31.588 31.700 0.024 0.000 0.775 49 C N -0.939 118.318 119.300 -0.070 0.000 2.453 49 C HA -0.048 4.414 4.460 0.004 0.000 0.277 49 C C 2.640 177.598 174.990 -0.053 0.000 1.262 49 C CA 0.630 59.584 59.018 -0.106 0.000 1.718 49 C CB -1.427 26.175 27.740 -0.230 0.000 2.031 49 C HN 0.268 nan 8.230 nan 0.000 0.480 50 R N 0.657 121.130 120.500 -0.045 0.000 2.081 50 R HA -0.076 4.266 4.340 0.004 0.000 0.235 50 R C 1.903 178.215 176.300 0.019 0.000 1.131 50 R CA 1.142 57.235 56.100 -0.013 0.000 0.960 50 R CB -0.348 29.948 30.300 -0.005 0.000 0.856 50 R HN 0.375 nan 8.270 nan 0.000 0.436 51 I N 0.558 121.144 120.570 0.026 0.000 2.454 51 I HA -0.194 3.978 4.170 0.004 0.000 0.254 51 I C 1.921 178.080 176.117 0.068 0.000 1.156 51 I CA 1.429 62.755 61.300 0.044 0.000 1.433 51 I CB -0.495 37.530 38.000 0.042 0.000 1.082 51 I HN 0.202 nan 8.210 nan 0.000 0.432 52 M N -0.609 119.048 119.600 0.095 0.000 2.509 52 M HA 0.178 4.660 4.480 0.004 0.000 0.250 52 M C 2.253 178.661 176.300 0.180 0.000 1.132 52 M CA 0.349 55.746 55.300 0.162 0.000 1.080 52 M CB -0.973 31.814 32.600 0.312 0.000 1.408 52 M HN 0.158 nan 8.290 nan 0.000 0.484 53 A N 1.796 124.689 122.820 0.122 0.000 1.865 53 A HA -0.114 4.209 4.320 0.004 0.000 0.217 53 A C -0.354 177.318 177.584 0.147 0.000 1.191 53 A CA 1.685 53.801 52.037 0.132 0.000 0.623 53 A CB -1.976 17.066 19.000 0.070 0.000 0.826 53 A HN 0.316 nan 8.150 nan 0.000 0.444 54 P HA -0.030 nan 4.420 nan 0.000 0.219 54 P C 1.552 178.891 177.300 0.064 0.000 1.150 54 P CA 0.916 64.056 63.100 0.066 0.000 0.814 54 P CB -0.097 31.627 31.700 0.041 0.000 0.787 55 V N -0.574 119.391 119.914 0.085 0.000 2.237 55 V HA -0.252 3.870 4.120 0.004 0.000 0.245 55 V C 2.172 178.317 176.094 0.084 0.000 1.046 55 V CA 1.771 64.110 62.300 0.066 0.000 1.007 55 V CB -1.387 30.471 31.823 0.057 0.000 0.638 55 V HN -0.008 nan 8.190 nan 0.000 0.445 56 F N 1.391 121.335 119.950 -0.009 0.000 2.087 56 F HA -0.301 4.226 4.527 0.001 0.000 0.299 56 F C 2.318 178.073 175.800 -0.075 0.000 1.100 56 F CA 1.664 59.678 58.000 0.022 0.000 1.226 56 F CB -0.778 38.320 39.000 0.164 0.000 0.983 56 F HN 0.084 nan 8.300 nan 0.000 0.479 57 A N -0.481 122.346 122.820 0.012 0.000 1.883 57 A HA -0.287 4.036 4.320 0.004 0.000 0.217 57 A C 1.955 179.410 177.584 -0.214 0.000 1.186 57 A CA 2.169 54.137 52.037 -0.114 0.000 0.624 57 A CB -1.334 17.664 19.000 -0.004 0.000 0.822 57 A HN 0.510 nan 8.150 nan 0.000 0.444 58 D N -0.379 119.938 120.400 -0.139 0.000 2.097 58 D HA -0.119 4.523 4.640 0.004 0.000 0.195 58 D C 1.806 177.988 176.300 -0.196 0.000 0.989 58 D CA 1.335 55.253 54.000 -0.137 0.000 0.827 58 D CB -0.215 40.546 40.800 -0.065 0.000 0.966 58 D HN 0.410 nan 8.370 nan 0.000 0.456 59 L N 0.058 121.147 121.223 -0.223 0.000 2.083 59 L HA -0.119 4.224 4.340 0.004 0.000 0.209 59 L C 2.571 179.029 176.870 -0.687 0.000 1.083 59 L CA 1.156 55.869 54.840 -0.211 0.000 0.752 59 L CB -0.497 41.513 42.059 -0.082 0.000 0.899 59 L HN 0.091 nan 8.230 nan 0.000 0.433 60 A N -0.149 121.924 122.820 -1.245 0.000 1.930 60 A HA -0.236 4.087 4.320 0.004 0.000 0.217 60 A C 2.416 179.662 177.584 -0.563 0.000 1.175 60 A CA 1.789 52.919 52.037 -1.511 0.000 0.627 60 A CB -0.395 17.944 19.000 -1.103 0.000 0.815 60 A HN 0.333 nan 8.150 nan 0.000 0.443 61 K N -0.208 119.967 120.400 -0.375 0.000 2.097 61 K HA -0.103 4.220 4.320 0.004 0.000 0.205 61 K C 1.848 178.331 176.600 -0.194 0.000 1.050 61 K CA 1.530 57.687 56.287 -0.216 0.000 0.938 61 K CB -0.112 32.288 32.500 -0.166 0.000 0.718 61 K HN 0.426 nan 8.250 nan 0.000 0.442 62 K N -0.748 119.520 120.400 -0.221 0.000 2.243 62 K HA -0.007 4.316 4.320 0.004 0.000 0.201 62 K C -0.126 176.185 176.600 -0.482 0.000 1.051 62 K CA 0.564 56.656 56.287 -0.325 0.000 0.970 62 K CB 0.282 32.579 32.500 -0.339 0.000 0.755 62 K HN 0.009 nan 8.250 nan 0.000 0.465 63 F N 1.090 120.979 119.950 -0.102 0.000 2.449 63 F HA 0.234 4.763 4.527 0.003 0.000 0.329 63 F C -1.938 173.896 175.800 0.058 0.000 1.245 63 F CA -2.317 55.703 58.000 0.034 0.000 1.193 63 F CB 1.372 40.489 39.000 0.193 0.000 1.425 63 F HN -0.101 nan 8.300 nan 0.000 0.544 64 P HA -0.104 nan 4.420 nan 0.000 0.233 64 P C 0.948 178.313 177.300 0.107 0.000 1.167 64 P CA 0.958 64.100 63.100 0.070 0.000 0.770 64 P CB 0.126 31.825 31.700 -0.001 0.000 0.837 65 N N 0.724 119.509 118.700 0.143 0.000 2.244 65 N HA -0.071 4.671 4.740 0.004 0.000 0.183 65 N C 0.812 176.397 175.510 0.126 0.000 1.016 65 N CA 0.601 53.724 53.050 0.122 0.000 0.866 65 N CB -0.873 37.692 38.487 0.130 0.000 0.980 65 N HN 0.045 nan 8.380 nan 0.000 0.430 66 A N 0.847 123.790 122.820 0.205 0.000 2.295 66 A HA 0.591 4.914 4.320 0.004 0.000 0.318 66 A C -0.411 177.257 177.584 0.140 0.000 1.134 66 A CA -0.641 51.462 52.037 0.110 0.000 0.827 66 A CB 1.397 20.421 19.000 0.040 0.000 1.136 66 A HN -0.010 nan 8.150 nan 0.000 0.493 67 V N 1.786 121.677 119.914 -0.039 0.000 2.370 67 V HA 0.349 4.472 4.120 0.004 0.000 0.279 67 V C -1.117 174.918 176.094 -0.099 0.000 1.029 67 V CA -0.014 62.286 62.300 0.002 0.000 0.870 67 V CB 0.313 32.096 31.823 -0.067 0.000 0.984 67 V HN 0.627 nan 8.190 nan 0.000 0.451 68 F N 5.675 125.554 119.950 -0.119 0.000 2.388 68 F HA 0.601 5.130 4.527 0.003 0.000 0.358 68 F C 0.118 175.939 175.800 0.036 0.000 1.122 68 F CA -0.502 57.412 58.000 -0.144 0.000 1.056 68 F CB 1.160 39.858 39.000 -0.503 0.000 1.155 68 F HN 0.204 nan 8.300 nan 0.000 0.461 69 L N 3.524 124.895 121.223 0.247 0.000 2.334 69 L HA 0.580 4.923 4.340 0.004 0.000 0.273 69 L C -0.380 176.569 176.870 0.132 0.000 1.013 69 L CA -1.031 53.894 54.840 0.142 0.000 0.816 69 L CB 2.232 44.306 42.059 0.023 0.000 1.278 69 L HN 0.472 nan 8.230 nan 0.000 0.431 70 K N 1.700 122.107 120.400 0.011 0.000 2.345 70 K HA 0.677 4.999 4.320 0.004 0.000 0.255 70 K C -1.721 174.740 176.600 -0.232 0.000 0.934 70 K CA -0.524 55.666 56.287 -0.162 0.000 0.801 70 K CB 2.113 34.561 32.500 -0.086 0.000 1.137 70 K HN 0.358 nan 8.250 nan 0.000 0.424 71 V N 3.842 123.540 119.914 -0.360 0.000 2.482 71 V HA 0.122 4.245 4.120 0.004 0.000 0.295 71 V C -0.676 175.306 176.094 -0.186 0.000 1.026 71 V CA -0.982 61.142 62.300 -0.293 0.000 0.856 71 V CB 1.564 33.115 31.823 -0.453 0.000 1.001 71 V HN 0.841 nan 8.190 nan 0.000 0.424 72 D N 3.655 123.996 120.400 -0.098 0.000 2.346 72 D HA 0.047 4.690 4.640 0.004 0.000 0.260 72 D C 1.336 177.648 176.300 0.019 0.000 1.252 72 D CA 0.005 53.980 54.000 -0.042 0.000 0.895 72 D CB 1.993 42.794 40.800 0.001 0.000 1.097 72 D HN 0.501 nan 8.370 nan 0.000 0.489 73 V N 1.695 121.631 119.914 0.037 0.000 2.688 73 V HA -0.176 3.946 4.120 0.004 0.000 0.256 73 V C 1.216 177.350 176.094 0.066 0.000 1.084 73 V CA 1.368 63.710 62.300 0.069 0.000 1.103 73 V CB -0.182 31.668 31.823 0.046 0.000 0.688 73 V HN 0.379 nan 8.190 nan 0.000 0.480 74 D N 0.058 120.507 120.400 0.082 0.000 2.271 74 D HA -0.042 4.601 4.640 0.004 0.000 0.206 74 D C 2.081 178.423 176.300 0.070 0.000 0.967 74 D CA 1.367 55.428 54.000 0.102 0.000 0.867 74 D CB 0.386 41.285 40.800 0.164 0.000 0.960 74 D HN 0.754 nan 8.370 nan 0.000 0.509 75 E N 0.100 120.337 120.200 0.063 0.000 2.102 75 E HA 0.044 4.396 4.350 0.004 0.000 0.190 75 E C 0.553 177.177 176.600 0.040 0.000 0.971 75 E CA 0.211 56.648 56.400 0.061 0.000 0.821 75 E CB 0.402 30.158 29.700 0.093 0.000 0.777 75 E HN 0.084 nan 8.360 nan 0.000 0.460 76 L N 2.019 123.255 121.223 0.022 0.000 2.719 76 L HA 0.271 4.614 4.340 0.004 0.000 0.236 76 L C 0.844 177.695 176.870 -0.032 0.000 1.221 76 L CA -0.301 54.530 54.840 -0.015 0.000 1.048 76 L CB 0.805 42.832 42.059 -0.052 0.000 1.364 76 L HN 0.021 nan 8.230 nan 0.000 0.447 77 K N 0.906 121.294 120.400 -0.021 0.000 2.063 77 K HA -0.147 4.175 4.320 0.004 0.000 0.208 77 K C -0.660 175.897 176.600 -0.072 0.000 1.048 77 K CA 1.420 57.688 56.287 -0.031 0.000 0.928 77 K CB -0.636 31.853 32.500 -0.018 0.000 0.713 77 K HN 0.365 nan 8.250 nan 0.000 0.442 78 P HA -0.157 nan 4.420 nan 0.000 0.218 78 P C 1.050 178.236 177.300 -0.191 0.000 1.148 78 P CA 1.010 64.037 63.100 -0.122 0.000 0.822 78 P CB 0.049 31.687 31.700 -0.104 0.000 0.784 79 I N -0.281 120.152 120.570 -0.228 0.000 2.193 79 I HA -0.110 4.063 4.170 0.004 0.000 0.240 79 I C 2.301 178.359 176.117 -0.099 0.000 1.084 79 I CA 1.262 62.382 61.300 -0.301 0.000 1.365 79 I CB -2.037 35.578 38.000 -0.641 0.000 1.064 79 I HN -0.096 nan 8.210 nan 0.000 0.410 80 A N 0.659 123.439 122.820 -0.066 0.000 1.917 80 A HA -0.245 4.078 4.320 0.004 0.000 0.219 80 A C 2.280 179.722 177.584 -0.237 0.000 1.182 80 A CA 1.961 53.842 52.037 -0.259 0.000 0.633 80 A CB -0.759 18.163 19.000 -0.130 0.000 0.819 80 A HN 0.498 nan 8.150 nan 0.000 0.448 81 E N -0.524 119.575 120.200 -0.169 0.000 2.106 81 E HA -0.245 4.107 4.350 0.004 0.000 0.192 81 E C 2.331 178.811 176.600 -0.199 0.000 0.984 81 E CA 1.316 57.623 56.400 -0.154 0.000 0.806 81 E CB -0.205 29.423 29.700 -0.120 0.000 0.750 81 E HN 0.945 nan 8.360 nan 0.000 0.458 82 Q N 0.007 119.628 119.800 -0.298 0.000 2.226 82 Q HA -0.144 4.198 4.340 0.004 0.000 0.204 82 Q C 1.235 176.914 176.000 -0.535 0.000 0.975 82 Q CA 1.357 56.895 55.803 -0.441 0.000 0.866 82 Q CB -0.240 28.145 28.738 -0.588 0.000 0.915 82 Q HN 0.293 nan 8.270 nan 0.000 0.440 83 F N 0.910 120.750 119.950 -0.183 0.000 2.693 83 F HA 0.296 4.824 4.527 0.003 0.000 0.303 83 F C 0.226 175.899 175.800 -0.212 0.000 1.097 83 F CA -0.173 57.708 58.000 -0.197 0.000 1.330 83 F CB 0.559 39.388 39.000 -0.284 0.000 1.067 83 F HN -0.145 nan 8.300 nan 0.000 0.565 84 S N 0.690 116.345 115.700 -0.075 0.000 3.628 84 S HA -0.142 4.330 4.470 0.004 0.000 0.373 84 S C -0.139 174.400 174.600 -0.102 0.000 0.968 84 S CA -0.070 58.084 58.200 -0.078 0.000 1.215 84 S CB -1.780 61.394 63.200 -0.043 0.000 0.912 84 S HN 0.091 nan 8.310 nan 0.000 0.495 85 V N 2.083 121.889 119.914 -0.180 0.000 2.348 85 V HA 0.294 4.417 4.120 0.004 0.000 0.270 85 V C 0.920 176.932 176.094 -0.137 0.000 1.037 85 V CA -0.094 62.066 62.300 -0.233 0.000 0.872 85 V CB 1.378 32.891 31.823 -0.516 0.000 1.002 85 V HN 0.467 nan 8.190 nan 0.000 0.464 86 E N 3.136 123.290 120.200 -0.077 0.000 2.641 86 E HA 0.373 4.725 4.350 0.004 0.000 0.224 86 E C 0.234 176.838 176.600 0.006 0.000 0.951 86 E CA 0.120 56.506 56.400 -0.023 0.000 1.102 86 E CB 1.839 31.531 29.700 -0.014 0.000 1.091 86 E HN 0.643 nan 8.360 nan 0.000 0.507 87 A N 1.106 123.913 122.820 -0.021 0.000 2.371 87 A HA 0.799 5.121 4.320 0.004 0.000 0.311 87 A C -0.721 176.830 177.584 -0.056 0.000 1.068 87 A CA -0.535 51.497 52.037 -0.008 0.000 0.744 87 A CB 1.077 20.077 19.000 -0.001 0.000 1.239 87 A HN 0.019 nan 8.150 nan 0.000 0.435 88 M N 3.058 122.616 119.600 -0.070 0.000 2.518 88 M HA 0.517 4.999 4.480 0.004 0.000 0.300 88 M C -2.595 173.620 176.300 -0.141 0.000 1.175 88 M CA -1.787 53.417 55.300 -0.160 0.000 0.890 88 M CB 2.419 34.867 32.600 -0.253 0.000 1.710 88 M HN 0.478 nan 8.290 nan 0.000 0.453 89 P HA 0.263 nan 4.420 nan 0.000 0.275 89 P C -1.049 176.027 177.300 -0.374 0.000 1.228 89 P CA -0.253 62.628 63.100 -0.365 0.000 0.786 89 P CB 0.651 32.058 31.700 -0.488 0.000 0.927 90 T N 3.068 117.361 114.554 -0.436 0.000 2.786 90 T HA 0.475 4.828 4.350 0.004 0.000 0.283 90 T C -0.525 173.903 174.700 -0.452 0.000 0.992 90 T CA -0.089 61.841 62.100 -0.283 0.000 0.954 90 T CB 0.043 68.835 68.868 -0.126 0.000 0.934 90 T HN 0.102 nan 8.240 nan 0.000 0.440 91 F N 3.273 123.234 119.950 0.019 0.000 2.404 91 F HA 0.594 5.122 4.527 0.003 0.000 0.354 91 F C -0.019 175.766 175.800 -0.026 0.000 1.122 91 F CA -1.051 56.911 58.000 -0.063 0.000 1.080 91 F CB 0.889 39.870 39.000 -0.031 0.000 1.131 91 F HN 0.261 nan 8.300 nan 0.000 0.471 92 L N 4.535 125.744 121.223 -0.023 0.000 2.341 92 L HA 0.630 4.973 4.340 0.004 0.000 0.278 92 L C -1.452 175.285 176.870 -0.222 0.000 1.005 92 L CA -0.364 54.459 54.840 -0.029 0.000 0.818 92 L CB 0.757 42.773 42.059 -0.072 0.000 1.259 92 L HN 0.336 nan 8.230 nan 0.000 0.418 93 F N 5.627 125.506 119.950 -0.119 0.000 2.427 93 F HA 0.682 5.213 4.527 0.006 0.000 0.346 93 F C 0.077 175.754 175.800 -0.205 0.000 1.120 93 F CA -0.368 57.511 58.000 -0.203 0.000 1.033 93 F CB 1.571 40.370 39.000 -0.335 0.000 1.126 93 F HN 0.269 nan 8.300 nan 0.000 0.462 94 M N 3.458 123.032 119.600 -0.044 0.000 2.433 94 M HA 0.423 4.905 4.480 0.004 0.000 0.290 94 M C -1.186 175.091 176.300 -0.040 0.000 1.173 94 M CA -0.758 54.524 55.300 -0.030 0.000 0.905 94 M CB 3.284 35.874 32.600 -0.016 0.000 1.692 94 M HN 0.540 nan 8.290 nan 0.000 0.462 95 K N 1.484 121.875 120.400 -0.015 0.000 2.535 95 K HA 0.334 4.656 4.320 0.004 0.000 0.251 95 K C -1.002 175.600 176.600 0.004 0.000 0.942 95 K CA -0.307 55.972 56.287 -0.013 0.000 0.798 95 K CB 1.539 34.038 32.500 -0.002 0.000 1.267 95 K HN 0.727 nan 8.250 nan 0.000 0.434 96 E N 2.220 122.419 120.200 -0.003 0.000 2.199 96 E HA -0.297 4.056 4.350 0.004 0.000 0.208 96 E C 0.557 177.171 176.600 0.022 0.000 1.310 96 E CA 0.994 57.398 56.400 0.006 0.000 0.709 96 E CB -1.421 28.284 29.700 0.008 0.000 1.127 96 E HN 1.076 nan 8.360 nan 0.000 0.354 97 G N -0.182 108.639 108.800 0.034 0.000 2.205 97 G HA2 -0.309 3.654 3.960 0.004 0.000 0.261 97 G HA3 -0.309 3.654 3.960 0.004 0.000 0.261 97 G C -0.137 174.819 174.900 0.093 0.000 0.980 97 G CA 0.343 45.484 45.100 0.069 0.000 0.632 97 G HN 0.410 nan 8.290 nan 0.000 0.533 98 D N 0.274 120.715 120.400 0.069 0.000 2.168 98 D HA 0.510 5.152 4.640 0.004 0.000 0.246 98 D C 0.369 176.713 176.300 0.074 0.000 1.050 98 D CA -0.360 53.683 54.000 0.072 0.000 0.857 98 D CB 1.989 42.816 40.800 0.046 0.000 1.169 98 D HN 0.082 nan 8.370 nan 0.000 0.453 99 V N 4.243 124.217 119.914 0.100 0.000 2.405 99 V HA 0.018 4.140 4.120 0.004 0.000 0.264 99 V C 1.579 177.687 176.094 0.023 0.000 1.048 99 V CA -0.094 62.252 62.300 0.075 0.000 0.966 99 V CB 0.828 32.727 31.823 0.126 0.000 1.015 99 V HN 0.364 nan 8.190 nan 0.000 0.477 100 K N 2.229 122.603 120.400 -0.042 0.000 2.243 100 K HA 0.166 4.489 4.320 0.004 0.000 0.201 100 K C 0.311 176.803 176.600 -0.180 0.000 1.051 100 K CA 0.552 56.750 56.287 -0.149 0.000 0.970 100 K CB 0.228 32.482 32.500 -0.410 0.000 0.755 100 K HN 0.713 nan 8.250 nan 0.000 0.465 101 D N -0.931 119.412 120.400 -0.095 0.000 2.807 101 D HA 0.257 4.900 4.640 0.004 0.000 0.279 101 D C -1.348 175.057 176.300 0.175 0.000 1.247 101 D CA -0.440 53.528 54.000 -0.055 0.000 0.749 101 D CB 1.297 41.869 40.800 -0.379 0.000 1.264 101 D HN -0.155 nan 8.370 nan 0.000 0.421 102 R N 0.202 120.809 120.500 0.177 0.000 2.668 102 R HA 0.659 5.001 4.340 0.004 0.000 0.272 102 R C -1.245 175.209 176.300 0.257 0.000 1.019 102 R CA -0.921 55.333 56.100 0.257 0.000 0.894 102 R CB 2.346 32.726 30.300 0.133 0.000 1.228 102 R HN 0.079 nan 8.270 nan 0.000 0.460 103 V N 2.530 122.663 119.914 0.365 0.000 2.448 103 V HA 0.432 4.555 4.120 0.004 0.000 0.295 103 V C -0.479 175.789 176.094 0.290 0.000 1.025 103 V CA -0.813 61.684 62.300 0.330 0.000 0.859 103 V CB 2.009 34.089 31.823 0.429 0.000 0.988 103 V HN 0.455 nan 8.190 nan 0.000 0.431 104 V N 4.177 124.201 119.914 0.184 0.000 2.378 104 V HA 0.953 5.075 4.120 0.004 0.000 0.288 104 V C 0.579 176.746 176.094 0.122 0.000 1.016 104 V CA 0.446 62.816 62.300 0.117 0.000 0.840 104 V CB 0.696 32.557 31.823 0.064 0.000 0.994 104 V HN 1.372 nan 8.190 nan 0.000 0.431 105 G N 4.159 113.028 108.800 0.115 0.000 2.592 105 G HA2 0.272 4.234 3.960 0.004 0.000 0.684 105 G HA3 0.272 4.234 3.960 0.004 0.000 0.684 105 G C -0.051 174.976 174.900 0.212 0.000 1.291 105 G CA -0.280 44.891 45.100 0.118 0.000 0.891 105 G HN 1.615 nan 8.290 nan 0.000 0.544 106 A N 0.121 123.036 122.820 0.157 0.000 3.091 106 A HA 0.609 4.931 4.320 0.004 0.000 0.264 106 A C 0.652 178.307 177.584 0.118 0.000 1.673 106 A CA -0.052 52.089 52.037 0.172 0.000 1.362 106 A CB -0.827 18.242 19.000 0.114 0.000 1.137 106 A HN 0.895 nan 8.150 nan 0.000 0.617 107 I N 1.185 121.829 120.570 0.123 0.000 2.313 107 I HA 0.133 4.306 4.170 0.004 0.000 0.286 107 I C 0.879 177.013 176.117 0.028 0.000 1.091 107 I CA -0.310 61.033 61.300 0.072 0.000 1.216 107 I CB 1.075 39.123 38.000 0.080 0.000 1.434 107 I HN 0.474 nan 8.210 nan 0.000 0.487 108 K N 2.678 123.088 120.400 0.018 0.000 2.057 108 K HA -0.164 4.158 4.320 0.004 0.000 0.206 108 K C 1.727 178.324 176.600 -0.005 0.000 1.050 108 K CA 1.134 57.417 56.287 -0.008 0.000 0.935 108 K CB 0.138 32.644 32.500 0.011 0.000 0.715 108 K HN 0.360 nan 8.250 nan 0.000 0.439 109 E N 1.452 121.658 120.200 0.010 0.000 2.106 109 E HA -0.181 4.171 4.350 0.004 0.000 0.192 109 E C 1.798 178.404 176.600 0.010 0.000 0.984 109 E CA 1.252 57.659 56.400 0.012 0.000 0.806 109 E CB 0.053 29.761 29.700 0.014 0.000 0.750 109 E HN 0.258 nan 8.360 nan 0.000 0.458 110 E N -0.462 119.747 120.200 0.014 0.000 2.047 110 E HA -0.183 4.169 4.350 0.004 0.000 0.191 110 E C 2.091 178.706 176.600 0.026 0.000 0.987 110 E CA 1.003 57.414 56.400 0.018 0.000 0.799 110 E CB -0.173 29.549 29.700 0.037 0.000 0.752 110 E HN 0.240 nan 8.360 nan 0.000 0.449 111 L N 1.096 122.326 121.223 0.011 0.000 1.990 111 L HA -0.214 4.128 4.340 0.004 0.000 0.213 111 L C 2.305 179.221 176.870 0.075 0.000 1.072 111 L CA 2.437 57.287 54.840 0.016 0.000 0.755 111 L CB -1.069 40.821 42.059 -0.283 0.000 0.889 111 L HN 0.114 nan 8.230 nan 0.000 0.432 112 T N 0.056 114.628 114.554 0.031 0.000 2.684 112 T HA -0.205 4.147 4.350 0.004 0.000 0.267 112 T C 1.905 176.629 174.700 0.039 0.000 1.036 112 T CA 1.592 63.725 62.100 0.055 0.000 1.148 112 T CB -0.729 68.171 68.868 0.054 0.000 0.863 112 T HN 0.566 nan 8.240 nan 0.000 0.436 113 A N 1.657 124.483 122.820 0.011 0.000 1.877 113 A HA -0.130 4.192 4.320 0.004 0.000 0.216 113 A C 2.268 179.801 177.584 -0.084 0.000 1.186 113 A CA 1.636 53.658 52.037 -0.024 0.000 0.620 113 A CB -0.415 18.566 19.000 -0.032 0.000 0.822 113 A HN 0.468 nan 8.150 nan 0.000 0.443 114 K N -0.590 119.744 120.400 -0.111 0.000 2.228 114 K HA 0.050 4.372 4.320 0.004 0.000 0.202 114 K C 1.821 178.305 176.600 -0.192 0.000 1.051 114 K CA 0.931 57.053 56.287 -0.276 0.000 0.960 114 K CB -0.169 32.013 32.500 -0.531 0.000 0.743 114 K HN 0.296 nan 8.250 nan 0.000 0.458 115 V N 1.001 120.939 119.914 0.040 0.000 2.261 115 V HA -0.208 3.914 4.120 0.004 0.000 0.246 115 V C 2.375 178.258 176.094 -0.351 0.000 1.047 115 V CA 2.279 64.566 62.300 -0.022 0.000 1.015 115 V CB -1.010 30.762 31.823 -0.086 0.000 0.642 115 V HN 0.486 nan 8.190 nan 0.000 0.446 116 G N -0.051 108.602 108.800 -0.244 0.000 2.476 116 G HA2 -0.318 3.644 3.960 0.004 0.000 0.218 116 G HA3 -0.318 3.644 3.960 0.004 0.000 0.218 116 G C 1.622 176.480 174.900 -0.071 0.000 1.164 116 G CA 1.442 46.507 45.100 -0.059 0.000 0.768 116 G HN 0.465 nan 8.290 nan 0.000 0.560 117 L N -0.571 120.556 121.223 -0.160 0.000 2.046 117 L HA -0.007 4.336 4.340 0.004 0.000 0.208 117 L C 2.510 179.204 176.870 -0.294 0.000 1.077 117 L CA 1.908 56.591 54.840 -0.261 0.000 0.747 117 L CB -0.357 41.454 42.059 -0.413 0.000 0.896 117 L HN 0.286 nan 8.230 nan 0.000 0.432 118 H N -1.229 117.763 119.070 -0.130 0.000 2.547 118 H HA 0.287 4.845 4.556 0.004 0.000 0.272 118 H C 2.035 177.338 175.328 -0.042 0.000 0.971 118 H CA 0.818 56.815 56.048 -0.085 0.000 1.245 118 H CB 0.186 29.896 29.762 -0.088 0.000 1.440 118 H HN 0.500 nan 8.280 nan 0.000 0.540 119 A N 1.347 124.181 122.820 0.023 0.000 2.021 119 A HA 0.284 4.607 4.320 0.004 0.000 0.216 119 A C 1.549 179.197 177.584 0.106 0.000 1.163 119 A CA 0.471 52.534 52.037 0.043 0.000 0.676 119 A CB -0.317 18.649 19.000 -0.055 0.000 0.818 119 A HN 0.295 nan 8.150 nan 0.000 0.453 120 A N 0.254 123.121 122.820 0.080 0.000 2.587 120 A HA 0.397 4.719 4.320 0.004 0.000 0.235 120 A C 1.011 178.632 177.584 0.061 0.000 1.044 120 A CA 0.230 52.316 52.037 0.081 0.000 0.754 120 A CB -0.452 18.564 19.000 0.028 0.000 0.968 120 A HN 1.665 nan 8.150 nan 0.000 0.509 121 A N 3.881 126.737 122.820 0.060 0.000 3.157 121 A HA 0.084 4.407 4.320 0.004 0.000 0.290 121 A C 1.066 178.666 177.584 0.027 0.000 1.945 121 A CA 0.375 52.437 52.037 0.042 0.000 1.315 121 A CB -0.855 18.165 19.000 0.034 0.000 0.895 121 A HN 0.875 nan 8.150 nan 0.000 0.588 122 Q N 0.000 119.818 119.800 0.030 0.000 2.315 122 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 122 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 122 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481