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 1hro_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAPPGDPVEG KHLFHTICIT CHTDIKGANK VGPSLYGVVG RHSGIEPGYN DATA SEQUENCE YSEANIKSGI VWTPDVLFKY IEHPQKIVPG TKMGYPGQPD PQKRADIIAY DATA SEQUENCE LETLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.543 174.600 -0.095 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.028 0.000 0.593 3 A N 2.288 125.036 122.820 -0.120 0.000 2.269 3 A HA 0.904 5.224 4.320 0.000 0.000 0.327 3 A C -2.817 174.601 177.584 -0.277 0.000 1.112 3 A CA -1.876 50.000 52.037 -0.269 0.000 0.865 3 A CB -0.236 18.663 19.000 -0.168 0.000 1.227 3 A HN 0.272 nan 8.150 nan 0.000 0.498 4 P HA 0.260 nan 4.420 nan 0.000 0.265 4 P C -2.572 174.667 177.300 -0.102 0.000 1.193 4 P CA -0.699 62.265 63.100 -0.227 0.000 0.765 4 P CB -0.505 31.057 31.700 -0.230 0.000 0.823 5 P HA 0.225 nan 4.420 nan 0.000 0.268 5 P C 0.294 177.601 177.300 0.013 0.000 1.205 5 P CA 0.359 63.449 63.100 -0.016 0.000 0.771 5 P CB 0.646 32.338 31.700 -0.012 0.000 0.858 6 G N 0.709 109.529 108.800 0.033 0.000 3.176 6 G HA2 0.448 4.408 3.960 0.000 0.000 0.272 6 G HA3 0.448 4.408 3.960 0.000 0.000 0.272 6 G C -1.552 173.379 174.900 0.052 0.000 1.349 6 G CA -0.342 44.791 45.100 0.054 0.000 0.953 6 G HN 0.426 nan 8.290 nan 0.000 0.559 7 D N -0.308 120.129 120.400 0.061 0.000 2.414 7 D HA 0.440 5.080 4.640 0.000 0.000 0.232 7 D C -1.408 174.939 176.300 0.080 0.000 1.070 7 D CA -2.315 51.719 54.000 0.057 0.000 0.839 7 D CB 2.311 43.137 40.800 0.044 0.000 1.079 7 D HN -0.059 nan 8.370 nan 0.000 0.521 8 P HA -0.120 nan 4.420 nan 0.000 0.220 8 P C 1.527 178.891 177.300 0.106 0.000 1.148 8 P CA 0.362 63.555 63.100 0.155 0.000 0.803 8 P CB 0.503 32.298 31.700 0.159 0.000 0.782 9 V N 0.345 120.291 119.914 0.053 0.000 2.307 9 V HA -0.186 3.934 4.120 0.000 0.000 0.245 9 V C 2.687 178.779 176.094 -0.003 0.000 1.045 9 V CA 1.910 64.215 62.300 0.008 0.000 1.024 9 V CB -1.099 30.727 31.823 0.005 0.000 0.651 9 V HN 0.059 nan 8.190 nan 0.000 0.449 10 E N 0.907 121.122 120.200 0.025 0.000 2.058 10 E HA -0.172 4.178 4.350 0.000 0.000 0.194 10 E C 2.263 178.901 176.600 0.063 0.000 0.997 10 E CA 1.661 58.090 56.400 0.048 0.000 0.801 10 E CB -1.039 28.694 29.700 0.055 0.000 0.746 10 E HN 0.507 nan 8.360 nan 0.000 0.450 11 G N 0.749 109.582 108.800 0.054 0.000 2.442 11 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 11 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 11 G C 1.654 176.475 174.900 -0.132 0.000 1.141 11 G CA 1.144 46.286 45.100 0.071 0.000 0.763 11 G HN 0.340 nan 8.290 nan 0.000 0.554 12 K N -0.257 119.871 120.400 -0.453 0.000 2.026 12 K HA -0.190 4.130 4.320 0.000 0.000 0.208 12 K C 2.251 178.756 176.600 -0.158 0.000 1.048 12 K CA 1.631 57.436 56.287 -0.805 0.000 0.929 12 K CB -0.331 31.736 32.500 -0.721 0.000 0.713 12 K HN 0.446 nan 8.250 nan 0.000 0.439 13 H N 0.478 119.469 119.070 -0.133 0.000 2.353 13 H HA -0.046 4.510 4.556 0.000 0.000 0.300 13 H C 1.850 177.196 175.328 0.030 0.000 1.090 13 H CA 1.946 57.977 56.048 -0.028 0.000 1.327 13 H CB -0.141 29.600 29.762 -0.035 0.000 1.383 13 H HN 0.153 nan 8.280 nan 0.000 0.508 14 L N -1.041 120.174 121.223 -0.012 0.000 2.046 14 L HA -0.145 4.195 4.340 0.000 0.000 0.208 14 L C 2.227 179.058 176.870 -0.065 0.000 1.077 14 L CA 1.323 56.122 54.840 -0.069 0.000 0.747 14 L CB -0.534 41.537 42.059 0.019 0.000 0.896 14 L HN 0.275 nan 8.230 nan 0.000 0.432 15 F N -0.026 119.850 119.950 -0.124 0.000 2.146 15 F HA -0.212 4.315 4.527 0.000 0.000 0.298 15 F C 2.588 178.267 175.800 -0.202 0.000 1.096 15 F CA 1.532 59.458 58.000 -0.122 0.000 1.275 15 F CB -0.227 38.756 39.000 -0.029 0.000 1.008 15 F HN 0.115 nan 8.300 nan 0.000 0.480 16 H N -0.813 118.303 119.070 0.077 0.000 2.563 16 H HA 0.023 4.579 4.556 0.000 0.000 0.272 16 H C 1.389 176.635 175.328 -0.137 0.000 1.005 16 H CA 1.359 57.412 56.048 0.008 0.000 1.171 16 H CB -0.198 29.578 29.762 0.023 0.000 1.351 16 H HN 0.381 nan 8.280 nan 0.000 0.602 17 T N -3.513 110.935 114.554 -0.177 0.000 2.975 17 T HA 0.237 4.587 4.350 0.000 0.000 0.261 17 T C 1.607 176.183 174.700 -0.206 0.000 0.984 17 T CA -0.131 61.842 62.100 -0.211 0.000 0.911 17 T CB 0.347 69.003 68.868 -0.353 0.000 1.127 17 T HN 0.113 nan 8.240 nan 0.000 0.514 18 I N 0.079 120.482 120.570 -0.279 0.000 3.664 18 I HA 0.141 4.311 4.170 0.000 0.000 0.251 18 I C 1.889 177.728 176.117 -0.463 0.000 1.134 18 I CA -0.106 60.997 61.300 -0.328 0.000 1.520 18 I CB -0.107 37.683 38.000 -0.350 0.000 1.638 18 I HN 0.136 nan 8.210 nan 0.000 0.431 19 C N 1.385 120.280 119.300 -0.676 0.000 2.413 19 C HA -0.129 4.331 4.460 0.000 0.000 0.277 19 C C 2.644 177.238 174.990 -0.660 0.000 1.265 19 C CA 0.199 58.723 59.018 -0.823 0.000 1.752 19 C CB -0.899 26.002 27.740 -1.399 0.000 1.998 19 C HN 0.520 nan 8.230 nan 0.000 0.489 20 I N 1.909 122.072 120.570 -0.678 0.000 2.381 20 I HA -0.241 3.929 4.170 0.000 0.000 0.255 20 I C 2.333 178.326 176.117 -0.206 0.000 1.140 20 I CA 1.738 62.821 61.300 -0.362 0.000 1.404 20 I CB -0.539 37.274 38.000 -0.311 0.000 1.075 20 I HN 0.337 nan 8.210 nan 0.000 0.433 21 T N -0.864 113.560 114.554 -0.217 0.000 2.720 21 T HA -0.214 4.136 4.350 0.000 0.000 0.268 21 T C 1.726 176.336 174.700 -0.149 0.000 1.037 21 T CA 1.964 63.973 62.100 -0.151 0.000 1.144 21 T CB -0.430 68.353 68.868 -0.141 0.000 0.864 21 T HN 0.487 nan 8.240 nan 0.000 0.444 22 C N -0.696 118.479 119.300 -0.209 0.000 3.364 22 C HA 0.352 4.812 4.460 0.000 0.000 0.340 22 C C 0.852 175.627 174.990 -0.357 0.000 1.336 22 C CA -0.721 58.124 59.018 -0.288 0.000 1.778 22 C CB -0.237 27.262 27.740 -0.402 0.000 2.398 22 C HN 0.526 nan 8.230 nan 0.000 0.667 23 H N 0.278 119.252 119.070 -0.160 0.000 2.864 23 H HA 0.523 5.079 4.556 0.000 0.000 0.354 23 H C -0.218 175.122 175.328 0.020 0.000 1.208 23 H CA 0.313 56.309 56.048 -0.086 0.000 1.191 23 H CB 1.758 31.457 29.762 -0.106 0.000 1.889 23 H HN 0.231 nan 8.280 nan 0.000 0.574 24 T N -1.844 112.880 114.554 0.282 0.000 2.942 24 T HA 0.211 4.561 4.350 0.000 0.000 0.289 24 T C 0.121 175.006 174.700 0.308 0.000 1.044 24 T CA -0.829 61.428 62.100 0.262 0.000 1.023 24 T CB 1.578 70.528 68.868 0.136 0.000 1.123 24 T HN 0.634 nan 8.240 nan 0.000 0.512 25 D N 0.147 120.645 120.400 0.163 0.000 2.538 25 D HA 0.243 4.883 4.640 0.000 0.000 0.231 25 D C 0.023 176.374 176.300 0.085 0.000 1.229 25 D CA -0.333 53.656 54.000 -0.019 0.000 0.828 25 D CB -0.374 40.212 40.800 -0.357 0.000 1.035 25 D HN 0.616 nan 8.370 nan 0.000 0.495 26 I N 0.509 121.114 120.570 0.059 0.000 2.433 26 I HA 0.206 4.376 4.170 0.000 0.000 0.292 26 I C 0.363 176.406 176.117 -0.123 0.000 1.001 26 I CA -1.333 59.928 61.300 -0.065 0.000 1.119 26 I CB 2.090 40.069 38.000 -0.034 0.000 1.289 26 I HN -0.213 nan 8.210 nan 0.000 0.438 27 K N 4.822 124.972 120.400 -0.417 0.000 2.491 27 K HA 0.076 4.396 4.320 0.000 0.000 0.279 27 K C 1.064 177.587 176.600 -0.128 0.000 1.026 27 K CA 1.066 57.132 56.287 -0.368 0.000 1.070 27 K CB 0.227 32.293 32.500 -0.724 0.000 0.887 27 K HN 0.942 nan 8.250 nan 0.000 0.481 28 G N 2.188 110.977 108.800 -0.019 0.000 2.203 28 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 28 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 28 G C -0.045 174.867 174.900 0.018 0.000 1.012 28 G CA 0.378 45.487 45.100 0.015 0.000 0.749 28 G HN 0.874 nan 8.290 nan 0.000 0.512 29 A N 0.257 123.090 122.820 0.021 0.000 2.399 29 A HA 0.684 5.004 4.320 0.000 0.000 0.327 29 A C 0.134 177.748 177.584 0.051 0.000 1.367 29 A CA -0.653 51.402 52.037 0.029 0.000 0.842 29 A CB 0.507 19.515 19.000 0.015 0.000 1.142 29 A HN 0.265 nan 8.150 nan 0.000 0.495 30 N N 1.721 120.458 118.700 0.061 0.000 2.492 30 N HA 0.537 5.277 4.740 0.000 0.000 0.289 30 N C 0.010 175.559 175.510 0.065 0.000 1.133 30 N CA -0.153 52.943 53.050 0.077 0.000 0.961 30 N CB 1.923 40.503 38.487 0.155 0.000 1.186 30 N HN 0.693 nan 8.380 nan 0.000 0.493 31 K N -0.314 120.118 120.400 0.053 0.000 1.785 31 K HA 0.356 4.676 4.320 0.000 0.000 0.302 31 K C 1.184 177.810 176.600 0.044 0.000 0.913 31 K CA -0.610 55.692 56.287 0.024 0.000 0.566 31 K CB -0.004 32.486 32.500 -0.018 0.000 3.296 31 K HN 0.007 nan 8.250 nan 0.000 1.168 32 V N 0.976 120.874 119.914 -0.027 0.000 2.427 32 V HA -0.045 4.075 4.120 0.000 0.000 0.248 32 V C 0.980 177.076 176.094 0.003 0.000 1.051 32 V CA 1.868 64.157 62.300 -0.017 0.000 1.048 32 V CB -0.139 31.638 31.823 -0.076 0.000 0.666 32 V HN 0.653 nan 8.190 nan 0.000 0.456 33 G N -0.411 108.229 108.800 -0.267 0.000 2.454 33 G HA2 0.603 4.563 3.960 0.000 0.000 0.329 33 G HA3 0.603 4.563 3.960 0.000 0.000 0.329 33 G C -2.920 171.652 174.900 -0.546 0.000 1.177 33 G CA -1.286 43.474 45.100 -0.566 0.000 0.951 33 G HN 0.100 nan 8.290 nan 0.000 0.485 34 P HA 0.133 nan 4.420 nan 0.000 0.271 34 P C 0.306 177.591 177.300 -0.024 0.000 1.244 34 P CA -0.225 62.535 63.100 -0.566 0.000 0.793 34 P CB 0.840 32.215 31.700 -0.542 0.000 0.984 35 S N -0.089 115.622 115.700 0.019 0.000 2.562 35 S HA 0.134 4.604 4.470 0.000 0.000 0.281 35 S C 1.032 175.683 174.600 0.085 0.000 1.333 35 S CA -0.438 57.819 58.200 0.096 0.000 1.052 35 S CB -0.744 62.516 63.200 0.100 0.000 0.884 35 S HN 0.296 nan 8.310 nan 0.000 0.506 36 L N 4.300 125.578 121.223 0.092 0.000 2.728 36 L HA 0.277 4.617 4.340 0.000 0.000 0.238 36 L C 0.069 176.939 176.870 -0.001 0.000 1.143 36 L CA -0.302 54.542 54.840 0.007 0.000 0.937 36 L CB -0.224 41.823 42.059 -0.021 0.000 1.225 36 L HN 0.701 nan 8.230 nan 0.000 0.507 37 Y N 1.429 121.689 120.300 -0.067 0.000 2.544 37 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 37 Y C 1.410 177.274 175.900 -0.060 0.000 1.136 37 Y CA 0.564 58.607 58.100 -0.094 0.000 1.417 37 Y CB 0.741 39.162 38.460 -0.065 0.000 1.229 37 Y HN 0.245 nan 8.280 nan 0.000 0.532 38 G N 3.978 112.471 108.800 -0.513 0.000 2.179 38 G HA2 -0.335 3.626 3.960 0.000 0.000 0.257 38 G HA3 -0.335 3.626 3.960 0.000 0.000 0.257 38 G C 0.725 175.561 174.900 -0.107 0.000 1.010 38 G CA 0.515 45.428 45.100 -0.312 0.000 0.736 38 G HN 0.941 nan 8.290 nan 0.000 0.513 39 V N -0.135 119.721 119.914 -0.095 0.000 2.970 39 V HA 0.121 4.241 4.120 0.000 0.000 0.260 39 V C 1.645 177.759 176.094 0.033 0.000 1.100 39 V CA 1.356 63.645 62.300 -0.017 0.000 1.122 39 V CB 0.058 31.825 31.823 -0.093 0.000 0.721 39 V HN 0.423 nan 8.190 nan 0.000 0.483 40 V N 1.962 121.863 119.914 -0.022 0.000 2.479 40 V HA 0.510 4.630 4.120 0.000 0.000 0.281 40 V C 1.549 177.667 176.094 0.041 0.000 1.031 40 V CA 0.819 63.133 62.300 0.023 0.000 1.038 40 V CB -0.297 31.512 31.823 -0.024 0.000 0.981 40 V HN 0.678 nan 8.190 nan 0.000 0.478 41 G N 3.992 112.844 108.800 0.086 0.000 2.179 41 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 41 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 41 G C 0.418 175.356 174.900 0.063 0.000 0.977 41 G CA 0.420 45.551 45.100 0.052 0.000 0.641 41 G HN 0.778 nan 8.290 nan 0.000 0.533 42 R N 0.437 121.011 120.500 0.124 0.000 2.410 42 R HA 0.424 4.764 4.340 0.000 0.000 0.288 42 R C 0.412 176.791 176.300 0.132 0.000 1.051 42 R CA -0.744 55.443 56.100 0.144 0.000 1.021 42 R CB 0.319 30.722 30.300 0.171 0.000 1.032 42 R HN 0.297 nan 8.270 nan 0.000 0.481 43 H N 1.903 120.972 119.070 -0.002 0.000 2.897 43 H HA -0.015 4.541 4.556 0.000 0.000 0.347 43 H C -0.385 174.899 175.328 -0.073 0.000 1.068 43 H CA 0.725 56.716 56.048 -0.095 0.000 1.426 43 H CB 0.789 30.506 29.762 -0.076 0.000 1.410 43 H HN 0.740 nan 8.280 nan 0.000 0.597 44 S N 2.020 117.563 115.700 -0.262 0.000 2.593 44 S HA 0.276 4.746 4.470 0.000 0.000 0.269 44 S C 1.129 175.733 174.600 0.006 0.000 1.334 44 S CA -0.096 58.119 58.200 0.025 0.000 1.015 44 S CB 1.003 64.070 63.200 -0.220 0.000 0.912 44 S HN 0.969 nan 8.310 nan 0.000 0.541 45 G N 0.961 109.545 108.800 -0.360 0.000 2.221 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 45 G C 0.253 174.777 174.900 -0.626 0.000 1.041 45 G CA 0.487 44.820 45.100 -1.279 0.000 0.807 45 G HN 1.551 nan 8.290 nan 0.000 0.502 46 I N -4.147 116.335 120.570 -0.147 0.000 4.139 46 I HA 0.473 4.643 4.170 0.000 0.000 0.335 46 I C 0.523 176.772 176.117 0.221 0.000 1.327 46 I CA -0.364 60.972 61.300 0.060 0.000 1.112 46 I CB 0.385 38.402 38.000 0.028 0.000 1.058 46 I HN -0.035 nan 8.210 nan 0.000 0.396 47 E N 5.298 125.732 120.200 0.391 0.000 2.491 47 E HA 0.190 4.541 4.350 0.000 0.000 0.250 47 E C -2.178 174.619 176.600 0.328 0.000 1.061 47 E CA -2.276 54.325 56.400 0.335 0.000 0.942 47 E CB 0.254 30.163 29.700 0.347 0.000 0.957 47 E HN 0.294 nan 8.360 nan 0.000 0.480 48 P HA 0.151 nan 4.420 nan 0.000 0.271 48 P C 0.669 178.064 177.300 0.159 0.000 1.218 48 P CA 0.379 63.580 63.100 0.168 0.000 0.780 48 P CB 1.007 32.771 31.700 0.107 0.000 0.901 49 G N 0.927 109.806 108.800 0.131 0.000 2.217 49 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 49 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 49 G C -0.330 174.616 174.900 0.076 0.000 0.990 49 G CA -0.039 45.114 45.100 0.089 0.000 0.627 49 G HN 0.610 nan 8.290 nan 0.000 0.522 50 Y N 1.546 121.842 120.300 -0.007 0.000 2.323 50 Y HA 0.661 5.212 4.550 0.000 0.000 0.331 50 Y C 0.186 175.987 175.900 -0.165 0.000 1.092 50 Y CA -1.409 56.599 58.100 -0.154 0.000 1.150 50 Y CB 1.268 39.526 38.460 -0.338 0.000 1.200 50 Y HN 0.070 nan 8.280 nan 0.000 0.472 51 N N 5.427 123.353 118.700 -1.290 0.000 2.663 51 N HA 0.085 4.825 4.740 0.000 0.000 0.250 51 N C -1.627 173.525 175.510 -0.596 0.000 1.129 51 N CA 0.033 52.669 53.050 -0.689 0.000 0.995 51 N CB -0.582 37.606 38.487 -0.498 0.000 1.324 51 N HN 0.485 nan 8.380 nan 0.000 0.512 52 Y N 0.493 120.758 120.300 -0.058 0.000 2.326 52 Y HA 0.103 4.653 4.550 -0.000 0.000 0.333 52 Y C 1.519 177.485 175.900 0.110 0.000 1.240 52 Y CA -0.300 57.916 58.100 0.192 0.000 1.365 52 Y CB 0.628 39.239 38.460 0.251 0.000 1.289 52 Y HN 0.395 nan 8.280 nan 0.000 0.548 53 S N 0.594 116.502 115.700 0.347 0.000 2.603 53 S HA 0.092 4.562 4.470 0.000 0.000 0.268 53 S C 0.889 175.603 174.600 0.191 0.000 1.317 53 S CA -0.604 57.724 58.200 0.214 0.000 1.012 53 S CB 1.053 64.374 63.200 0.201 0.000 0.926 53 S HN 0.826 nan 8.310 nan 0.000 0.539 54 E N 1.446 121.722 120.200 0.127 0.000 2.058 54 E HA -0.177 4.173 4.350 0.000 0.000 0.194 54 E C 2.379 179.035 176.600 0.094 0.000 0.997 54 E CA 1.361 57.819 56.400 0.096 0.000 0.801 54 E CB -0.513 29.229 29.700 0.069 0.000 0.746 54 E HN 0.855 nan 8.360 nan 0.000 0.450 55 A N 1.806 124.688 122.820 0.104 0.000 1.917 55 A HA -0.278 4.042 4.320 0.000 0.000 0.219 55 A C 2.004 179.650 177.584 0.104 0.000 1.182 55 A CA 1.815 53.911 52.037 0.097 0.000 0.633 55 A CB -0.735 18.330 19.000 0.107 0.000 0.819 55 A HN 0.260 nan 8.150 nan 0.000 0.448 56 N N 0.113 118.907 118.700 0.157 0.000 2.106 56 N HA -0.122 4.618 4.740 0.000 0.000 0.188 56 N C 1.777 177.318 175.510 0.052 0.000 1.029 56 N CA 1.723 54.867 53.050 0.157 0.000 0.848 56 N CB -0.288 38.384 38.487 0.308 0.000 1.007 56 N HN 0.480 nan 8.380 nan 0.000 0.423 57 I N 1.338 121.945 120.570 0.060 0.000 2.151 57 I HA -0.271 3.899 4.170 0.000 0.000 0.243 57 I C 1.987 178.113 176.117 0.015 0.000 1.080 57 I CA 1.484 62.793 61.300 0.014 0.000 1.339 57 I CB -0.033 37.995 38.000 0.047 0.000 1.039 57 I HN 0.141 nan 8.210 nan 0.000 0.409 58 K N 0.097 120.512 120.400 0.025 0.000 2.459 58 K HA -0.004 4.316 4.320 0.000 0.000 0.193 58 K C 2.041 178.633 176.600 -0.012 0.000 1.030 58 K CA 0.986 57.281 56.287 0.012 0.000 1.026 58 K CB -0.032 32.479 32.500 0.019 0.000 0.809 58 K HN 0.406 nan 8.250 nan 0.000 0.504 59 S N 0.455 116.133 115.700 -0.036 0.000 2.399 59 S HA -0.095 4.375 4.470 0.000 0.000 0.231 59 S C 1.777 176.289 174.600 -0.147 0.000 1.022 59 S CA 1.019 59.165 58.200 -0.089 0.000 0.983 59 S CB -0.563 62.563 63.200 -0.124 0.000 0.803 59 S HN 0.442 nan 8.310 nan 0.000 0.480 60 G N 0.938 109.638 108.800 -0.167 0.000 2.148 60 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 60 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 60 G C 0.071 174.705 174.900 -0.442 0.000 0.981 60 G CA 0.320 45.289 45.100 -0.217 0.000 0.670 60 G HN 0.616 nan 8.290 nan 0.000 0.528 61 I N 0.390 120.616 120.570 -0.573 0.000 2.638 61 I HA 0.360 4.530 4.170 0.000 0.000 0.286 61 I C 0.525 176.050 176.117 -0.985 0.000 1.088 61 I CA -0.352 60.478 61.300 -0.784 0.000 1.397 61 I CB 1.407 38.756 38.000 -1.085 0.000 1.414 61 I HN -0.105 nan 8.210 nan 0.000 0.566 62 V N 5.388 124.827 119.914 -0.792 0.000 2.407 62 V HA 0.152 4.272 4.120 0.000 0.000 0.291 62 V C -0.779 175.032 176.094 -0.472 0.000 1.018 62 V CA -0.667 61.285 62.300 -0.581 0.000 0.842 62 V CB 1.313 32.952 31.823 -0.306 0.000 0.996 62 V HN 0.661 nan 8.190 nan 0.000 0.426 63 W N 4.214 125.444 121.300 -0.117 0.000 1.160 63 W HA 0.216 4.876 4.660 -0.000 0.000 0.525 63 W C 1.355 177.849 176.519 -0.042 0.000 0.583 63 W CA -0.525 56.772 57.345 -0.081 0.000 2.494 63 W CB -0.464 28.950 29.460 -0.076 0.000 1.262 63 W HN 0.652 nan 8.180 nan 0.000 0.206 64 T N -1.823 112.796 114.554 0.108 0.000 2.788 64 T HA 0.127 4.477 4.350 0.000 0.000 0.287 64 T C -1.399 173.381 174.700 0.134 0.000 1.007 64 T CA -1.459 60.694 62.100 0.089 0.000 1.005 64 T CB 1.154 70.040 68.868 0.029 0.000 1.012 64 T HN -0.125 nan 8.240 nan 0.000 0.530 65 P HA -0.179 nan 4.420 nan 0.000 0.215 65 P C 1.571 178.956 177.300 0.142 0.000 1.157 65 P CA 1.511 64.675 63.100 0.107 0.000 0.874 65 P CB -0.124 31.606 31.700 0.049 0.000 0.790 66 D N -0.384 120.073 120.400 0.096 0.000 2.149 66 D HA -0.129 4.511 4.640 0.000 0.000 0.198 66 D C 1.724 178.150 176.300 0.211 0.000 0.990 66 D CA 1.417 55.486 54.000 0.115 0.000 0.839 66 D CB -1.115 39.717 40.800 0.053 0.000 0.948 66 D HN 0.068 nan 8.370 nan 0.000 0.460 67 V N 1.109 121.138 119.914 0.191 0.000 2.323 67 V HA -0.180 3.940 4.120 0.000 0.000 0.244 67 V C 2.974 179.298 176.094 0.383 0.000 1.041 67 V CA 0.997 63.438 62.300 0.235 0.000 1.025 67 V CB -0.691 31.219 31.823 0.145 0.000 0.656 67 V HN 0.148 nan 8.190 nan 0.000 0.451 68 L N -0.998 120.467 121.223 0.403 0.000 2.043 68 L HA -0.238 4.102 4.340 0.000 0.000 0.212 68 L C 2.412 179.494 176.870 0.353 0.000 1.075 68 L CA 2.005 57.081 54.840 0.394 0.000 0.752 68 L CB -0.618 41.600 42.059 0.264 0.000 0.891 68 L HN 0.341 nan 8.230 nan 0.000 0.432 69 F N 0.915 120.965 119.950 0.166 0.000 2.095 69 F HA -0.288 4.239 4.527 0.000 0.000 0.298 69 F C 2.425 178.297 175.800 0.119 0.000 1.104 69 F CA 1.794 59.863 58.000 0.116 0.000 1.232 69 F CB -0.048 39.004 39.000 0.087 0.000 0.987 69 F HN -0.148 nan 8.300 nan 0.000 0.475 70 K N -0.971 119.564 120.400 0.226 0.000 2.103 70 K HA -0.151 4.169 4.320 0.000 0.000 0.204 70 K C 1.882 178.579 176.600 0.162 0.000 1.052 70 K CA 1.377 57.748 56.287 0.141 0.000 0.945 70 K CB -0.958 31.679 32.500 0.228 0.000 0.722 70 K HN 0.432 nan 8.250 nan 0.000 0.443 71 Y N 0.814 121.197 120.300 0.137 0.000 2.133 71 Y HA -0.073 4.478 4.550 0.000 0.000 0.287 71 Y C 1.563 177.504 175.900 0.067 0.000 1.134 71 Y CA 1.480 59.677 58.100 0.162 0.000 1.133 71 Y CB -0.208 38.431 38.460 0.298 0.000 0.987 71 Y HN -0.066 nan 8.280 nan 0.000 0.502 72 I N 0.462 121.010 120.570 -0.037 0.000 2.700 72 I HA -0.244 3.926 4.170 0.000 0.000 0.261 72 I C 2.366 178.370 176.117 -0.187 0.000 1.219 72 I CA 1.602 62.809 61.300 -0.155 0.000 1.463 72 I CB -0.386 37.589 38.000 -0.041 0.000 1.092 72 I HN 0.400 nan 8.210 nan 0.000 0.452 73 E N 0.520 120.577 120.200 -0.239 0.000 2.046 73 E HA -0.140 4.210 4.350 0.000 0.000 0.190 73 E C 0.361 176.670 176.600 -0.484 0.000 0.982 73 E CA 1.009 57.168 56.400 -0.402 0.000 0.800 73 E CB 0.349 29.769 29.700 -0.467 0.000 0.756 73 E HN 0.439 nan 8.360 nan 0.000 0.449 74 H N -0.922 118.065 119.070 -0.138 0.000 2.538 74 H HA 0.172 4.728 4.556 0.000 0.000 0.239 74 H C -2.139 173.123 175.328 -0.111 0.000 1.401 74 H CA -1.742 54.233 56.048 -0.122 0.000 1.499 74 H CB 1.401 31.129 29.762 -0.057 0.000 1.624 74 H HN 0.162 nan 8.280 nan 0.000 0.524 75 P HA -0.204 nan 4.420 nan 0.000 0.215 75 P C 1.314 178.674 177.300 0.100 0.000 1.163 75 P CA 1.472 64.415 63.100 -0.262 0.000 0.894 75 P CB 0.569 32.006 31.700 -0.438 0.000 0.791 76 Q N -0.720 119.120 119.800 0.066 0.000 2.291 76 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 76 Q C 2.139 178.197 176.000 0.096 0.000 0.970 76 Q CA 1.236 57.095 55.803 0.093 0.000 0.876 76 Q CB -0.587 28.177 28.738 0.044 0.000 0.935 76 Q HN 0.313 nan 8.270 nan 0.000 0.455 77 K N -0.058 120.397 120.400 0.091 0.000 2.137 77 K HA -0.022 4.298 4.320 0.000 0.000 0.202 77 K C 1.386 178.056 176.600 0.117 0.000 1.052 77 K CA 0.669 56.994 56.287 0.062 0.000 0.961 77 K CB 0.157 32.657 32.500 0.000 0.000 0.741 77 K HN 0.107 nan 8.250 nan 0.000 0.452 78 I N 0.382 121.074 120.570 0.204 0.000 2.584 78 I HA -0.099 4.071 4.170 0.000 0.000 0.255 78 I C 0.249 176.509 176.117 0.238 0.000 1.145 78 I CA 0.688 62.137 61.300 0.248 0.000 1.462 78 I CB 0.817 39.048 38.000 0.386 0.000 1.102 78 I HN -0.176 nan 8.210 nan 0.000 0.433 79 V N 2.818 122.911 119.914 0.298 0.000 2.320 79 V HA 0.293 4.414 4.120 0.000 0.000 0.257 79 V C -2.425 173.781 176.094 0.187 0.000 0.996 79 V CA -1.592 60.855 62.300 0.245 0.000 0.928 79 V CB 0.178 32.197 31.823 0.327 0.000 1.169 79 V HN 0.019 nan 8.190 nan 0.000 0.475 80 P HA 0.155 nan 4.420 nan 0.000 0.261 80 P C 1.156 178.512 177.300 0.093 0.000 1.183 80 P CA 1.631 64.786 63.100 0.092 0.000 0.761 80 P CB 0.505 32.241 31.700 0.061 0.000 0.785 81 G N 1.467 110.320 108.800 0.090 0.000 2.175 81 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 81 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 81 G C 0.482 175.453 174.900 0.117 0.000 0.982 81 G CA 0.216 45.369 45.100 0.088 0.000 0.641 81 G HN 0.793 nan 8.290 nan 0.000 0.527 82 T N 0.288 114.935 114.554 0.155 0.000 2.903 82 T HA 0.416 4.766 4.350 0.000 0.000 0.314 82 T C 1.717 176.514 174.700 0.162 0.000 1.078 82 T CA 1.059 63.279 62.100 0.199 0.000 1.114 82 T CB 0.457 69.499 68.868 0.290 0.000 0.987 82 T HN 0.644 nan 8.240 nan 0.000 0.548 83 K N 3.139 123.642 120.400 0.172 0.000 2.417 83 K HA 0.235 4.555 4.320 0.000 0.000 0.196 83 K C 0.770 177.443 176.600 0.121 0.000 1.023 83 K CA -0.144 56.221 56.287 0.129 0.000 1.122 83 K CB -0.088 32.480 32.500 0.113 0.000 0.850 83 K HN 0.528 nan 8.250 nan 0.000 0.521 84 M N 1.940 121.634 119.600 0.157 0.000 2.292 84 M HA 0.143 4.623 4.480 0.000 0.000 0.342 84 M C 0.772 177.131 176.300 0.098 0.000 1.538 84 M CA 0.245 55.627 55.300 0.138 0.000 1.163 84 M CB 1.077 33.800 32.600 0.204 0.000 1.823 84 M HN 0.311 nan 8.290 nan 0.000 0.462 85 G N 4.070 112.912 108.800 0.071 0.000 2.813 85 G HA2 -0.131 3.829 3.960 0.000 0.000 0.209 85 G HA3 -0.131 3.829 3.960 0.000 0.000 0.209 85 G C 0.094 175.033 174.900 0.065 0.000 1.150 85 G CA -0.262 44.870 45.100 0.052 0.000 0.785 85 G HN 0.765 nan 8.290 nan 0.000 0.535 86 Y N 2.572 122.835 120.300 -0.061 0.000 2.805 86 Y HA 0.120 4.670 4.550 0.000 0.000 0.331 86 Y C -1.126 174.721 175.900 -0.089 0.000 1.241 86 Y CA -2.182 55.866 58.100 -0.087 0.000 1.546 86 Y CB 1.330 39.721 38.460 -0.115 0.000 1.248 86 Y HN 0.004 nan 8.280 nan 0.000 0.559 87 P HA 0.138 nan 4.420 nan 0.000 0.229 87 P C 0.073 177.009 177.300 -0.606 0.000 1.160 87 P CA 1.544 64.362 63.100 -0.470 0.000 0.777 87 P CB 0.170 31.674 31.700 -0.327 0.000 0.814 88 G N -0.542 107.525 108.800 -1.221 0.000 2.479 88 G HA2 0.085 4.045 3.960 0.000 0.000 0.686 88 G HA3 0.085 4.045 3.960 0.000 0.000 0.686 88 G C -1.784 172.762 174.900 -0.590 0.000 1.295 88 G CA -0.782 43.864 45.100 -0.757 0.000 0.922 88 G HN 0.275 nan 8.290 nan 0.000 0.582 89 Q N 0.503 120.179 119.800 -0.207 0.000 2.394 89 Q HA 0.637 4.977 4.340 0.000 0.000 0.261 89 Q C -1.459 174.432 176.000 -0.182 0.000 1.023 89 Q CA -1.863 53.888 55.803 -0.086 0.000 0.720 89 Q CB 1.983 30.763 28.738 0.070 0.000 1.241 89 Q HN 0.241 nan 8.270 nan 0.000 0.483 90 P HA -0.097 nan 4.420 nan 0.000 0.217 90 P C -0.103 177.118 177.300 -0.130 0.000 1.150 90 P CA 0.798 63.792 63.100 -0.176 0.000 0.832 90 P CB 0.190 31.820 31.700 -0.117 0.000 0.787 91 D N 0.180 120.532 120.400 -0.081 0.000 2.371 91 D HA 0.029 4.669 4.640 0.000 0.000 0.256 91 D C -1.371 174.909 176.300 -0.035 0.000 1.193 91 D CA -2.152 51.826 54.000 -0.037 0.000 0.881 91 D CB 1.008 41.804 40.800 -0.006 0.000 1.143 91 D HN -0.011 nan 8.370 nan 0.000 0.473 92 P HA -0.183 nan 4.420 nan 0.000 0.215 92 P C 1.254 178.676 177.300 0.204 0.000 1.157 92 P CA 1.133 64.302 63.100 0.115 0.000 0.868 92 P CB 0.364 32.207 31.700 0.238 0.000 0.788 93 Q N 0.720 120.600 119.800 0.134 0.000 2.084 93 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 93 Q C 2.134 178.202 176.000 0.114 0.000 0.978 93 Q CA 1.884 57.760 55.803 0.122 0.000 0.844 93 Q CB -0.704 28.082 28.738 0.079 0.000 0.898 93 Q HN 0.154 nan 8.270 nan 0.000 0.426 94 K N -0.494 119.955 120.400 0.081 0.000 2.057 94 K HA -0.118 4.202 4.320 0.000 0.000 0.207 94 K C 2.234 178.885 176.600 0.085 0.000 1.049 94 K CA 1.340 57.669 56.287 0.070 0.000 0.931 94 K CB -0.103 32.422 32.500 0.041 0.000 0.714 94 K HN 0.166 nan 8.250 nan 0.000 0.440 95 R N 0.302 120.849 120.500 0.079 0.000 2.073 95 R HA -0.097 4.243 4.340 0.000 0.000 0.234 95 R C 2.422 178.863 176.300 0.235 0.000 1.134 95 R CA 1.344 57.498 56.100 0.089 0.000 0.952 95 R CB -0.409 29.820 30.300 -0.117 0.000 0.850 95 R HN 0.181 nan 8.270 nan 0.000 0.433 96 A N 1.466 124.481 122.820 0.326 0.000 1.933 96 A HA -0.190 4.130 4.320 0.000 0.000 0.218 96 A C 1.531 179.213 177.584 0.163 0.000 1.175 96 A CA 1.776 53.971 52.037 0.264 0.000 0.628 96 A CB -0.336 18.786 19.000 0.203 0.000 0.814 96 A HN 0.180 nan 8.150 nan 0.000 0.444 97 D N -0.104 120.382 120.400 0.143 0.000 2.117 97 D HA -0.081 4.559 4.640 0.000 0.000 0.198 97 D C 1.807 178.199 176.300 0.152 0.000 0.982 97 D CA 1.008 55.083 54.000 0.124 0.000 0.828 97 D CB -0.302 40.560 40.800 0.104 0.000 0.967 97 D HN 0.509 nan 8.370 nan 0.000 0.464 98 I N 0.524 121.189 120.570 0.158 0.000 2.179 98 I HA -0.231 3.939 4.170 0.000 0.000 0.242 98 I C 2.287 178.529 176.117 0.209 0.000 1.088 98 I CA 0.714 62.133 61.300 0.198 0.000 1.357 98 I CB -0.095 37.992 38.000 0.145 0.000 1.051 98 I HN -0.055 nan 8.210 nan 0.000 0.409 99 I N 0.628 121.298 120.570 0.166 0.000 2.163 99 I HA -0.336 3.834 4.170 0.000 0.000 0.243 99 I C 2.746 178.919 176.117 0.093 0.000 1.085 99 I CA 1.548 62.926 61.300 0.130 0.000 1.347 99 I CB -0.523 37.568 38.000 0.151 0.000 1.044 99 I HN 0.199 nan 8.210 nan 0.000 0.408 100 A N -0.039 122.845 122.820 0.106 0.000 1.908 100 A HA -0.297 4.023 4.320 0.000 0.000 0.218 100 A C 2.323 179.965 177.584 0.097 0.000 1.181 100 A CA 1.826 53.912 52.037 0.081 0.000 0.627 100 A CB -1.068 17.985 19.000 0.090 0.000 0.818 100 A HN 0.551 nan 8.150 nan 0.000 0.445 101 Y N 0.645 120.952 120.300 0.012 0.000 2.200 101 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 101 Y C 1.912 177.771 175.900 -0.067 0.000 1.137 101 Y CA 1.547 59.636 58.100 -0.019 0.000 1.163 101 Y CB -0.394 38.068 38.460 0.002 0.000 0.988 101 Y HN 0.217 nan 8.280 nan 0.000 0.518 102 L N -0.013 121.125 121.223 -0.143 0.000 2.079 102 L HA -0.234 4.106 4.340 0.000 0.000 0.210 102 L C 2.200 178.907 176.870 -0.272 0.000 1.081 102 L CA 1.810 56.487 54.840 -0.272 0.000 0.752 102 L CB -0.627 41.379 42.059 -0.089 0.000 0.896 102 L HN 0.245 nan 8.230 nan 0.000 0.433 103 E N -0.478 119.627 120.200 -0.157 0.000 2.409 103 E HA -0.170 4.180 4.350 0.000 0.000 0.198 103 E C 2.013 178.507 176.600 -0.176 0.000 1.024 103 E CA 1.454 57.775 56.400 -0.132 0.000 0.861 103 E CB 0.028 29.692 29.700 -0.061 0.000 0.788 103 E HN 0.605 nan 8.360 nan 0.000 0.521 104 T N -1.493 112.916 114.554 -0.243 0.000 3.054 104 T HA 0.030 4.380 4.350 0.000 0.000 0.259 104 T C 1.214 175.732 174.700 -0.304 0.000 1.092 104 T CA -0.068 61.898 62.100 -0.224 0.000 1.121 104 T CB -0.167 68.592 68.868 -0.181 0.000 0.912 104 T HN 0.017 nan 8.240 nan 0.000 0.489 105 L N 2.949 123.898 121.223 -0.457 0.000 2.679 105 L HA 0.277 4.617 4.340 0.000 0.000 0.241 105 L C 0.596 176.991 176.870 -0.791 0.000 1.441 105 L CA -0.090 54.388 54.840 -0.604 0.000 1.181 105 L CB -0.997 40.672 42.059 -0.650 0.000 1.451 105 L HN 0.463 nan 8.230 nan 0.000 0.446 106 K N 0.000 120.123 120.400 -0.461 0.000 2.780 106 K HA 0.000 4.320 4.320 0.000 0.000 0.191 106 K CA 0.000 56.092 56.287 -0.325 0.000 0.838 106 K CB 0.000 32.380 32.500 -0.200 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543