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 1gd8_1_G DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.534 174.600 -0.111 0.000 1.055 14 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 14 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 15 S N 1.747 117.411 115.700 -0.060 0.000 2.423 15 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 15 S C 1.424 176.041 174.600 0.029 0.000 1.014 15 S CA 1.591 59.786 58.200 -0.008 0.000 0.965 15 S CB -0.622 62.598 63.200 0.033 0.000 0.785 15 S HN 0.503 nan 8.310 nan 0.000 0.495 16 H N 2.193 121.176 119.070 -0.145 0.000 2.357 16 H HA 0.160 4.716 4.556 -0.000 0.000 0.301 16 H C 2.415 177.587 175.328 -0.259 0.000 1.082 16 H CA 1.708 57.661 56.048 -0.159 0.000 1.342 16 H CB -0.221 29.459 29.762 -0.136 0.000 1.389 16 H HN 0.448 nan 8.280 nan 0.000 0.511 17 R N -0.142 120.229 120.500 -0.215 0.000 2.070 17 R HA -0.080 4.259 4.340 -0.000 0.000 0.232 17 R C 2.137 177.898 176.300 -0.898 0.000 1.138 17 R CA 1.160 56.887 56.100 -0.621 0.000 0.936 17 R CB -0.440 29.474 30.300 -0.643 0.000 0.839 17 R HN 0.156 nan 8.270 nan 0.000 0.429 18 L N 0.855 121.747 121.223 -0.553 0.000 2.079 18 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 18 L C 2.558 179.298 176.870 -0.218 0.000 1.081 18 L CA 1.912 56.537 54.840 -0.358 0.000 0.752 18 L CB -1.417 40.561 42.059 -0.135 0.000 0.896 18 L HN 0.299 nan 8.230 nan 0.000 0.433 19 A N -0.622 122.095 122.820 -0.171 0.000 1.972 19 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 19 A C 2.407 179.935 177.584 -0.093 0.000 1.169 19 A CA 1.192 53.172 52.037 -0.095 0.000 0.635 19 A CB -0.467 18.481 19.000 -0.088 0.000 0.810 19 A HN 0.367 nan 8.150 nan 0.000 0.446 20 L N -1.669 119.452 121.223 -0.171 0.000 1.988 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 20 L C 2.561 179.432 176.870 0.002 0.000 1.071 20 L CA 1.574 56.345 54.840 -0.114 0.000 0.744 20 L CB -0.542 41.404 42.059 -0.188 0.000 0.893 20 L HN 0.590 nan 8.230 nan 0.000 0.433 21 Y N -0.384 119.808 120.300 -0.181 0.000 2.062 21 Y HA -0.421 4.129 4.550 -0.000 0.000 0.276 21 Y C 2.956 178.848 175.900 -0.014 0.000 1.189 21 Y CA 1.262 59.221 58.100 -0.235 0.000 1.130 21 Y CB -0.345 37.587 38.460 -0.880 0.000 0.959 21 Y HN 0.214 nan 8.280 nan 0.000 0.499 22 R N 0.617 121.215 120.500 0.163 0.000 2.083 22 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 22 R C 2.190 178.571 176.300 0.135 0.000 1.137 22 R CA 1.658 57.870 56.100 0.188 0.000 0.951 22 R CB -0.449 29.923 30.300 0.119 0.000 0.851 22 R HN 0.360 nan 8.270 nan 0.000 0.434 23 N N 0.660 119.409 118.700 0.082 0.000 2.084 23 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 23 N C 1.608 177.154 175.510 0.060 0.000 1.030 23 N CA 1.645 54.728 53.050 0.055 0.000 0.849 23 N CB 0.017 38.517 38.487 0.022 0.000 1.012 23 N HN 0.402 nan 8.380 nan 0.000 0.423 24 Q N 0.069 119.915 119.800 0.077 0.000 2.079 24 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 24 Q C 2.199 178.245 176.000 0.077 0.000 0.974 24 Q CA 1.501 57.344 55.803 0.067 0.000 0.840 24 Q CB -0.182 28.613 28.738 0.094 0.000 0.898 24 Q HN 0.420 nan 8.270 nan 0.000 0.430 25 A N 1.496 124.398 122.820 0.136 0.000 1.933 25 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 25 A C 2.005 179.647 177.584 0.096 0.000 1.175 25 A CA 1.615 53.733 52.037 0.134 0.000 0.628 25 A CB -0.374 18.758 19.000 0.219 0.000 0.814 25 A HN 0.180 nan 8.150 nan 0.000 0.444 26 K N -0.151 120.308 120.400 0.097 0.000 2.032 26 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 26 K C 2.322 178.967 176.600 0.075 0.000 1.048 26 K CA 1.735 58.075 56.287 0.088 0.000 0.927 26 K CB -0.178 32.373 32.500 0.085 0.000 0.712 26 K HN 0.461 nan 8.250 nan 0.000 0.441 27 S N 1.092 116.806 115.700 0.023 0.000 2.382 27 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 27 S C 1.748 176.279 174.600 -0.115 0.000 1.027 27 S CA 0.907 59.044 58.200 -0.106 0.000 0.991 27 S CB -0.186 62.883 63.200 -0.218 0.000 0.823 27 S HN 0.295 nan 8.310 nan 0.000 0.469 28 L N 1.197 122.403 121.223 -0.029 0.000 2.056 28 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 28 L C 1.757 178.663 176.870 0.060 0.000 1.078 28 L CA 1.152 55.996 54.840 0.008 0.000 0.749 28 L CB -0.228 41.848 42.059 0.028 0.000 0.901 28 L HN 0.293 nan 8.230 nan 0.000 0.433 29 L N -0.757 120.511 121.223 0.076 0.000 2.291 29 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 29 L C 2.393 179.333 176.870 0.116 0.000 1.120 29 L CA 1.310 56.204 54.840 0.090 0.000 0.799 29 L CB -1.655 40.452 42.059 0.079 0.000 0.925 29 L HN 0.315 nan 8.230 nan 0.000 0.446 30 T N -1.333 113.322 114.554 0.169 0.000 2.684 30 T HA -0.092 4.258 4.350 -0.000 0.000 0.253 30 T C 1.736 176.598 174.700 0.270 0.000 1.057 30 T CA 1.180 63.421 62.100 0.235 0.000 1.162 30 T CB -0.143 68.947 68.868 0.370 0.000 0.868 30 T HN 0.320 nan 8.240 nan 0.000 0.409 31 H N 0.202 119.293 119.070 0.034 0.000 2.544 31 H HA 0.387 4.942 4.556 -0.000 0.000 0.269 31 H C 1.856 177.204 175.328 0.034 0.000 0.970 31 H CA 0.127 56.193 56.048 0.030 0.000 1.219 31 H CB -0.498 29.282 29.762 0.029 0.000 1.421 31 H HN 0.574 nan 8.280 nan 0.000 0.555 32 G N 0.500 109.399 108.800 0.164 0.000 2.176 32 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.253 32 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.253 32 G C 0.342 175.285 174.900 0.073 0.000 0.979 32 G CA 0.185 45.347 45.100 0.104 0.000 0.641 32 G HN 0.681 nan 8.290 nan 0.000 0.530 33 R N -1.084 119.445 120.500 0.049 0.000 2.692 33 R HA 0.848 5.187 4.340 -0.000 0.000 0.269 33 R C -1.934 174.344 176.300 -0.037 0.000 1.030 33 R CA -1.016 55.095 56.100 0.018 0.000 0.882 33 R CB 1.365 31.686 30.300 0.035 0.000 1.250 33 R HN 0.385 nan 8.270 nan 0.000 0.465 34 I N 1.087 121.643 120.570 -0.024 0.000 3.004 34 I HA 0.440 4.610 4.170 -0.000 0.000 0.305 34 I C -0.989 175.122 176.117 -0.011 0.000 1.312 34 I CA -0.189 61.088 61.300 -0.039 0.000 0.992 34 I CB 2.747 40.726 38.000 -0.035 0.000 1.282 34 I HN 0.922 nan 8.210 nan 0.000 0.449 35 T N 1.079 115.627 114.554 -0.010 0.000 2.881 35 T HA 0.910 5.260 4.350 -0.000 0.000 0.290 35 T C -0.414 174.289 174.700 0.005 0.000 1.000 35 T CA -0.403 61.698 62.100 0.002 0.000 0.978 35 T CB 1.956 70.826 68.868 0.004 0.000 0.997 35 T HN 0.797 nan 8.240 nan 0.000 0.443 36 T N -1.054 113.507 114.554 0.011 0.000 2.626 36 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 36 T C 0.267 174.976 174.700 0.015 0.000 1.181 36 T CA -0.449 61.659 62.100 0.014 0.000 1.053 36 T CB 0.634 69.516 68.868 0.023 0.000 1.566 36 T HN 0.989 nan 8.240 nan 0.000 0.486 37 T N -0.616 113.948 114.554 0.017 0.000 2.860 37 T HA 0.378 4.728 4.350 -0.000 0.000 0.299 37 T C 1.549 176.260 174.700 0.018 0.000 1.045 37 T CA -0.311 61.798 62.100 0.015 0.000 1.071 37 T CB 0.499 69.375 68.868 0.014 0.000 0.985 37 T HN 0.467 nan 8.240 nan 0.000 0.537 38 V N 2.673 122.596 119.914 0.015 0.000 2.287 38 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 38 V C -0.420 175.686 176.094 0.019 0.000 1.053 38 V CA 1.696 64.004 62.300 0.014 0.000 1.027 38 V CB -1.803 30.026 31.823 0.011 0.000 0.646 38 V HN 0.756 nan 8.190 nan 0.000 0.447 39 P HA -0.128 nan 4.420 nan 0.000 0.214 39 P C 1.675 178.999 177.300 0.040 0.000 1.162 39 P CA 1.372 64.487 63.100 0.025 0.000 0.879 39 P CB -0.084 31.628 31.700 0.022 0.000 0.786 40 K N -0.532 119.896 120.400 0.046 0.000 2.152 40 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 40 K C 2.060 178.704 176.600 0.073 0.000 1.048 40 K CA 1.455 57.786 56.287 0.074 0.000 0.933 40 K CB -0.571 31.966 32.500 0.062 0.000 0.721 40 K HN 0.060 nan 8.250 nan 0.000 0.447 41 A N 1.666 124.513 122.820 0.045 0.000 1.930 41 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 41 A C 1.873 179.471 177.584 0.024 0.000 1.175 41 A CA 1.275 53.332 52.037 0.033 0.000 0.627 41 A CB -0.161 18.853 19.000 0.023 0.000 0.815 41 A HN 0.149 nan 8.150 nan 0.000 0.443 42 K N -0.280 120.134 120.400 0.022 0.000 2.025 42 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 42 K C 1.938 178.542 176.600 0.007 0.000 1.049 42 K CA 1.544 57.839 56.287 0.012 0.000 0.933 42 K CB -0.204 32.304 32.500 0.013 0.000 0.714 42 K HN 0.605 nan 8.250 nan 0.000 0.438 43 E N 1.036 121.252 120.200 0.027 0.000 2.110 43 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 43 E C 2.067 178.598 176.600 -0.115 0.000 0.988 43 E CA 0.613 57.022 56.400 0.016 0.000 0.804 43 E CB -0.021 29.766 29.700 0.146 0.000 0.745 43 E HN 0.214 nan 8.360 nan 0.000 0.458 44 L N 1.434 122.618 121.223 -0.065 0.000 2.005 44 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 44 L C 2.716 179.563 176.870 -0.038 0.000 1.072 44 L CA 1.883 56.665 54.840 -0.096 0.000 0.744 44 L CB -0.337 41.738 42.059 0.027 0.000 0.895 44 L HN 0.062 nan 8.230 nan 0.000 0.433 45 R N -0.000 120.489 120.500 -0.017 0.000 2.105 45 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 45 R C 2.032 178.318 176.300 -0.023 0.000 1.135 45 R CA 1.806 57.897 56.100 -0.014 0.000 0.967 45 R CB -1.270 29.023 30.300 -0.012 0.000 0.861 45 R HN 0.339 nan 8.270 nan 0.000 0.442 46 G N -0.354 108.430 108.800 -0.028 0.000 2.403 46 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 46 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 46 G C 1.203 176.095 174.900 -0.013 0.000 1.154 46 G CA 0.446 45.534 45.100 -0.019 0.000 0.784 46 G HN 0.377 nan 8.290 nan 0.000 0.538 47 F N 1.495 121.297 119.950 -0.247 0.000 2.113 47 F HA -0.048 4.479 4.527 0.000 0.000 0.297 47 F C 2.610 178.342 175.800 -0.114 0.000 1.103 47 F CA 1.201 59.015 58.000 -0.310 0.000 1.248 47 F CB -0.368 38.230 39.000 -0.670 0.000 0.999 47 F HN 0.000 nan 8.300 nan 0.000 0.475 48 V N 0.392 120.184 119.914 -0.204 0.000 2.307 48 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 48 V C 2.196 178.206 176.094 -0.141 0.000 1.045 48 V CA 2.148 64.313 62.300 -0.225 0.000 1.024 48 V CB -0.745 31.029 31.823 -0.081 0.000 0.651 48 V HN 0.256 nan 8.190 nan 0.000 0.449 49 D N -0.664 119.714 120.400 -0.038 0.000 2.149 49 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 49 D C 2.004 178.348 176.300 0.074 0.000 0.990 49 D CA 1.993 56.036 54.000 0.071 0.000 0.839 49 D CB -0.212 40.611 40.800 0.038 0.000 0.948 49 D HN 0.768 nan 8.370 nan 0.000 0.460 50 H N 0.063 119.065 119.070 -0.114 0.000 2.389 50 H HA 0.015 4.571 4.556 0.000 0.000 0.299 50 H C 2.260 177.496 175.328 -0.154 0.000 1.081 50 H CA 1.066 57.038 56.048 -0.127 0.000 1.345 50 H CB -0.196 29.474 29.762 -0.154 0.000 1.393 50 H HN 0.058 nan 8.280 nan 0.000 0.520 51 L N 0.067 121.216 121.223 -0.123 0.000 2.056 51 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 51 L C 2.472 179.194 176.870 -0.247 0.000 1.078 51 L CA 1.049 55.766 54.840 -0.205 0.000 0.749 51 L CB -0.257 41.627 42.059 -0.292 0.000 0.901 51 L HN 0.403 nan 8.230 nan 0.000 0.433 52 I N -0.932 119.490 120.570 -0.247 0.000 2.394 52 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 52 I C 2.667 178.592 176.117 -0.319 0.000 1.136 52 I CA 0.869 61.948 61.300 -0.368 0.000 1.425 52 I CB -0.516 37.130 38.000 -0.591 0.000 1.079 52 I HN 0.400 nan 8.210 nan 0.000 0.425 53 H N 1.858 120.785 119.070 -0.237 0.000 2.352 53 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 53 H C 2.191 177.387 175.328 -0.220 0.000 1.097 53 H CA 1.733 57.686 56.048 -0.159 0.000 1.311 53 H CB -0.100 29.596 29.762 -0.110 0.000 1.377 53 H HN 0.289 nan 8.280 nan 0.000 0.504 54 L N 0.066 121.257 121.223 -0.054 0.000 2.156 54 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 54 L C 3.082 179.779 176.870 -0.288 0.000 1.095 54 L CA 0.820 55.608 54.840 -0.087 0.000 0.770 54 L CB -0.568 41.420 42.059 -0.119 0.000 0.914 54 L HN 0.252 nan 8.230 nan 0.000 0.439 55 A N -0.137 122.368 122.820 -0.525 0.000 1.969 55 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 55 A C 2.339 179.575 177.584 -0.581 0.000 1.169 55 A CA 1.238 52.685 52.037 -0.983 0.000 0.635 55 A CB -0.196 18.306 19.000 -0.830 0.000 0.810 55 A HN 0.197 nan 8.150 nan 0.000 0.445 56 K N -0.511 119.653 120.400 -0.392 0.000 2.103 56 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 56 K C 2.115 178.592 176.600 -0.205 0.000 1.052 56 K CA 1.106 57.226 56.287 -0.280 0.000 0.945 56 K CB -0.254 32.068 32.500 -0.297 0.000 0.722 56 K HN 0.480 nan 8.250 nan 0.000 0.443 57 R N 0.674 121.051 120.500 -0.205 0.000 2.189 57 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 57 R C 0.549 176.840 176.300 -0.015 0.000 1.092 57 R CA 0.786 56.827 56.100 -0.097 0.000 0.989 57 R CB -0.383 29.893 30.300 -0.040 0.000 0.876 57 R HN 0.311 nan 8.270 nan 0.000 0.457 58 G N 3.032 111.827 108.800 -0.009 0.000 2.293 58 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.271 58 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.271 58 G C -0.636 174.392 174.900 0.213 0.000 0.857 58 G CA 1.062 46.281 45.100 0.198 0.000 1.221 58 G HN 0.664 nan 8.290 nan 0.000 0.445 59 D N -0.491 120.032 120.400 0.205 0.000 2.497 59 D HA 0.378 5.018 4.640 -0.000 0.000 0.243 59 D C 1.862 178.211 176.300 0.080 0.000 1.039 59 D CA -0.599 53.458 54.000 0.094 0.000 1.052 59 D CB 0.499 41.319 40.800 0.033 0.000 1.344 59 D HN 0.368 nan 8.370 nan 0.000 0.553 60 L N -1.581 119.641 121.223 -0.001 0.000 2.127 60 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 60 L C 2.081 179.027 176.870 0.127 0.000 1.089 60 L CA 1.132 55.977 54.840 0.008 0.000 0.757 60 L CB -1.075 40.967 42.059 -0.028 0.000 0.899 60 L HN 0.399 nan 8.230 nan 0.000 0.434 61 H N 0.349 119.442 119.070 0.037 0.000 2.403 61 H HA 0.098 4.654 4.556 0.000 0.000 0.298 61 H C 2.515 177.886 175.328 0.071 0.000 1.059 61 H CA 0.538 56.612 56.048 0.044 0.000 1.363 61 H CB 0.243 30.029 29.762 0.041 0.000 1.410 61 H HN 0.505 nan 8.280 nan 0.000 0.528 62 A N 1.287 124.247 122.820 0.234 0.000 1.898 62 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 62 A C 2.213 179.973 177.584 0.293 0.000 1.181 62 A CA 1.284 53.457 52.037 0.227 0.000 0.620 62 A CB -0.469 18.664 19.000 0.222 0.000 0.819 62 A HN 0.271 nan 8.150 nan 0.000 0.442 63 R N -0.420 120.233 120.500 0.253 0.000 2.159 63 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 63 R C 2.390 178.705 176.300 0.025 0.000 1.131 63 R CA 1.635 57.734 56.100 -0.002 0.000 0.982 63 R CB -0.222 29.827 30.300 -0.418 0.000 0.868 63 R HN 0.621 nan 8.270 nan 0.000 0.453 64 R N 0.300 120.840 120.500 0.067 0.000 2.057 64 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 64 R C 2.126 178.472 176.300 0.077 0.000 1.136 64 R CA 1.318 57.452 56.100 0.056 0.000 0.952 64 R CB -0.294 30.041 30.300 0.058 0.000 0.848 64 R HN 0.238 nan 8.270 nan 0.000 0.430 65 L N 0.671 121.955 121.223 0.102 0.000 2.201 65 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 65 L C 2.379 179.341 176.870 0.152 0.000 1.105 65 L CA 0.575 55.484 54.840 0.115 0.000 0.775 65 L CB -0.170 41.958 42.059 0.115 0.000 0.913 65 L HN 0.121 nan 8.230 nan 0.000 0.440 66 V N -0.025 119.993 119.914 0.173 0.000 2.307 66 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 66 V C 2.345 178.539 176.094 0.167 0.000 1.045 66 V CA 1.553 63.969 62.300 0.193 0.000 1.024 66 V CB -0.276 31.728 31.823 0.302 0.000 0.651 66 V HN 0.358 nan 8.190 nan 0.000 0.449 67 L N -0.551 120.750 121.223 0.129 0.000 2.156 67 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 67 L C 2.725 179.653 176.870 0.097 0.000 1.095 67 L CA 1.412 56.310 54.840 0.096 0.000 0.770 67 L CB -0.404 41.684 42.059 0.049 0.000 0.914 67 L HN 0.263 nan 8.230 nan 0.000 0.439 68 R N -0.202 120.356 120.500 0.096 0.000 2.115 68 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 68 R C 1.736 178.105 176.300 0.117 0.000 1.111 68 R CA 1.408 57.561 56.100 0.089 0.000 0.976 68 R CB 0.064 30.410 30.300 0.076 0.000 0.870 68 R HN 0.342 nan 8.270 nan 0.000 0.445 69 D N -0.130 120.367 120.400 0.163 0.000 2.149 69 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 69 D C 0.174 176.621 176.300 0.245 0.000 0.967 69 D CA 0.781 54.918 54.000 0.228 0.000 0.848 69 D CB 0.261 41.255 40.800 0.323 0.000 0.998 69 D HN 0.147 nan 8.370 nan 0.000 0.474 70 L N 2.291 123.646 121.223 0.220 0.000 2.262 70 L HA 0.286 4.626 4.340 -0.000 0.000 0.288 70 L C 0.290 177.239 176.870 0.132 0.000 1.035 70 L CA -0.292 54.666 54.840 0.197 0.000 0.820 70 L CB 1.375 43.546 42.059 0.186 0.000 1.204 70 L HN -0.187 nan 8.230 nan 0.000 0.424 71 Q N 2.563 122.428 119.800 0.108 0.000 3.179 71 Q HA 0.174 4.514 4.340 -0.000 0.000 0.328 71 Q C -0.980 175.060 176.000 0.066 0.000 1.336 71 Q CA 0.030 55.879 55.803 0.076 0.000 0.939 71 Q CB -0.105 28.669 28.738 0.060 0.000 1.658 71 Q HN 0.486 nan 8.270 nan 0.000 0.486 72 D N -0.512 119.931 120.400 0.073 0.000 2.616 72 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 72 D C 0.356 176.691 176.300 0.059 0.000 1.354 72 D CA -0.335 53.702 54.000 0.063 0.000 0.970 72 D CB 1.776 42.618 40.800 0.071 0.000 1.369 72 D HN -0.094 nan 8.370 nan 0.000 0.585 73 V N 4.679 124.617 119.914 0.040 0.000 2.244 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 73 V C 2.467 178.582 176.094 0.035 0.000 1.042 73 V CA 1.759 64.076 62.300 0.028 0.000 1.006 73 V CB -0.497 31.333 31.823 0.012 0.000 0.641 73 V HN 0.667 nan 8.190 nan 0.000 0.446 74 K N 0.261 120.682 120.400 0.036 0.000 2.144 74 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 74 K C 2.110 178.744 176.600 0.057 0.000 1.047 74 K CA 1.995 58.306 56.287 0.039 0.000 0.927 74 K CB -0.855 31.668 32.500 0.037 0.000 0.716 74 K HN 0.395 nan 8.250 nan 0.000 0.454 75 L N 1.063 122.327 121.223 0.068 0.000 2.068 75 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 75 L C 2.599 179.538 176.870 0.115 0.000 1.076 75 L CA 0.458 55.349 54.840 0.085 0.000 0.753 75 L CB -0.186 41.926 42.059 0.089 0.000 0.910 75 L HN -0.064 nan 8.230 nan 0.000 0.439 76 V N -0.157 119.831 119.914 0.123 0.000 2.490 76 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 76 V C 2.642 178.876 176.094 0.233 0.000 1.061 76 V CA 1.549 63.967 62.300 0.197 0.000 1.064 76 V CB -0.663 31.236 31.823 0.126 0.000 0.670 76 V HN 0.404 nan 8.190 nan 0.000 0.461 77 R N 0.135 120.701 120.500 0.110 0.000 2.062 77 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 77 R C 2.438 178.821 176.300 0.138 0.000 1.136 77 R CA 1.667 57.820 56.100 0.087 0.000 0.948 77 R CB -0.455 29.866 30.300 0.035 0.000 0.845 77 R HN 0.501 nan 8.270 nan 0.000 0.430 78 K N 1.270 121.735 120.400 0.108 0.000 2.044 78 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 78 K C 2.211 178.870 176.600 0.100 0.000 1.049 78 K CA 1.343 57.683 56.287 0.088 0.000 0.927 78 K CB -0.224 32.318 32.500 0.071 0.000 0.713 78 K HN 0.082 nan 8.250 nan 0.000 0.443 79 L N 0.088 121.385 121.223 0.123 0.000 1.956 79 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 79 L C 2.551 179.423 176.870 0.004 0.000 1.073 79 L CA 1.830 56.700 54.840 0.050 0.000 0.762 79 L CB -0.584 41.498 42.059 0.038 0.000 0.889 79 L HN 0.182 nan 8.230 nan 0.000 0.433 80 F N 0.393 120.333 119.950 -0.015 0.000 2.102 80 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 80 F C 2.132 177.921 175.800 -0.019 0.000 1.105 80 F CA 1.531 59.519 58.000 -0.021 0.000 1.239 80 F CB -0.530 38.461 39.000 -0.015 0.000 0.991 80 F HN 0.219 nan 8.300 nan 0.000 0.474 81 D N -1.359 119.150 120.400 0.182 0.000 2.339 81 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 81 D C 1.524 177.850 176.300 0.042 0.000 1.050 81 D CA 0.435 54.489 54.000 0.090 0.000 0.856 81 D CB 0.167 41.011 40.800 0.074 0.000 0.922 81 D HN 0.489 nan 8.370 nan 0.000 0.518 82 E N -0.403 119.818 120.200 0.035 0.000 3.441 82 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 82 E C 1.513 178.104 176.600 -0.015 0.000 1.172 82 E CA -0.220 56.184 56.400 0.008 0.000 1.457 82 E CB 0.172 29.884 29.700 0.021 0.000 1.388 82 E HN -0.172 nan 8.360 nan 0.000 0.551 83 I N 2.129 122.705 120.570 0.009 0.000 2.202 83 I HA -0.084 4.086 4.170 -0.000 0.000 0.242 83 I C 2.620 178.770 176.117 0.054 0.000 1.091 83 I CA 1.538 62.866 61.300 0.048 0.000 1.368 83 I CB -1.443 36.612 38.000 0.092 0.000 1.058 83 I HN 0.295 nan 8.210 nan 0.000 0.410 84 A N 1.787 124.589 122.820 -0.030 0.000 1.865 84 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 84 A C 0.247 177.789 177.584 -0.069 0.000 1.191 84 A CA 1.804 53.788 52.037 -0.088 0.000 0.623 84 A CB -2.085 16.790 19.000 -0.209 0.000 0.826 84 A HN 0.269 nan 8.150 nan 0.000 0.444 85 P HA -0.201 nan 4.420 nan 0.000 0.216 85 P C 1.677 178.910 177.300 -0.112 0.000 1.153 85 P CA 1.670 64.727 63.100 -0.071 0.000 0.858 85 P CB -0.148 31.520 31.700 -0.054 0.000 0.789 86 R N -1.296 119.092 120.500 -0.186 0.000 2.139 86 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 86 R C 0.992 177.003 176.300 -0.482 0.000 1.145 86 R CA 1.481 57.363 56.100 -0.363 0.000 0.976 86 R CB -0.457 29.535 30.300 -0.512 0.000 0.866 86 R HN 0.258 nan 8.270 nan 0.000 0.449 87 Y N -1.383 118.852 120.300 -0.109 0.000 2.658 87 Y HA 0.267 4.816 4.550 -0.000 0.000 0.276 87 Y C 1.492 177.354 175.900 -0.064 0.000 1.167 87 Y CA -0.442 57.602 58.100 -0.092 0.000 1.230 87 Y CB 0.392 38.666 38.460 -0.310 0.000 1.144 87 Y HN -0.074 nan 8.280 nan 0.000 0.529 88 R N 0.983 121.494 120.500 0.018 0.000 2.235 88 R HA -0.121 4.219 4.340 -0.000 0.000 0.213 88 R C 1.419 177.740 176.300 0.034 0.000 1.059 88 R CA 1.785 57.890 56.100 0.008 0.000 0.997 88 R CB 0.051 30.335 30.300 -0.026 0.000 0.884 88 R HN 0.639 nan 8.270 nan 0.000 0.462 89 D N -0.911 119.515 120.400 0.043 0.000 2.162 89 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 89 D C 0.690 177.042 176.300 0.087 0.000 0.964 89 D CA 0.325 54.352 54.000 0.045 0.000 0.847 89 D CB 0.015 40.829 40.800 0.023 0.000 0.988 89 D HN -0.079 nan 8.370 nan 0.000 0.480 90 R N 0.126 120.726 120.500 0.166 0.000 2.641 90 R HA 0.130 4.470 4.340 -0.000 0.000 0.269 90 R C -0.182 176.250 176.300 0.219 0.000 1.074 90 R CA -0.169 56.058 56.100 0.211 0.000 1.133 90 R CB 0.598 31.128 30.300 0.383 0.000 1.029 90 R HN 0.150 nan 8.270 nan 0.000 0.488 91 Q N 1.851 121.700 119.800 0.081 0.000 2.470 91 Q HA 0.256 4.596 4.340 -0.000 0.000 0.389 91 Q C -0.972 174.950 176.000 -0.130 0.000 0.888 91 Q CA -0.001 55.824 55.803 0.037 0.000 1.106 91 Q CB 1.063 29.811 28.738 0.017 0.000 1.368 91 Q HN 0.968 nan 8.270 nan 0.000 0.403 92 G N -1.390 107.123 108.800 -0.479 0.000 2.347 92 G HA2 0.259 4.219 3.960 -0.000 0.000 0.477 92 G HA3 0.259 4.219 3.960 -0.000 0.000 0.477 92 G C 0.043 174.414 174.900 -0.881 0.000 1.349 92 G CA 0.056 44.680 45.100 -0.793 0.000 1.000 92 G HN 0.679 nan 8.290 nan 0.000 0.605 93 G N -1.132 107.277 108.800 -0.652 0.000 2.372 93 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.297 93 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.297 93 G C 0.734 175.435 174.900 -0.331 0.000 1.005 93 G CA 1.466 46.342 45.100 -0.373 0.000 1.173 93 G HN 1.447 nan 8.290 nan 0.000 0.511 94 Y N -0.077 120.136 120.300 -0.144 0.000 2.420 94 Y HA 0.150 4.699 4.550 -0.000 0.000 0.292 94 Y C 2.163 177.967 175.900 -0.160 0.000 1.119 94 Y CA 0.960 58.899 58.100 -0.267 0.000 1.229 94 Y CB 0.335 38.400 38.460 -0.659 0.000 1.026 94 Y HN 0.541 nan 8.280 nan 0.000 0.554 95 T N 0.189 114.744 114.554 0.001 0.000 2.823 95 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 95 T C -0.553 174.148 174.700 0.003 0.000 0.998 95 T CA -1.137 60.969 62.100 0.010 0.000 0.994 95 T CB 1.776 70.644 68.868 -0.000 0.000 0.960 95 T HN 0.240 nan 8.240 nan 0.000 0.448 96 R N 1.121 121.632 120.500 0.020 0.000 2.532 96 R HA 0.767 5.107 4.340 -0.000 0.000 0.295 96 R C -1.424 174.884 176.300 0.012 0.000 0.968 96 R CA -1.024 55.083 56.100 0.013 0.000 0.916 96 R CB 1.433 31.746 30.300 0.021 0.000 1.124 96 R HN 0.427 nan 8.270 nan 0.000 0.463 97 V N 4.642 124.560 119.914 0.006 0.000 2.409 97 V HA 0.365 4.484 4.120 -0.000 0.000 0.291 97 V C -0.497 175.602 176.094 0.008 0.000 1.020 97 V CA -0.848 61.457 62.300 0.008 0.000 0.848 97 V CB 1.437 33.263 31.823 0.004 0.000 0.990 97 V HN 0.613 nan 8.190 nan 0.000 0.430 98 L N 4.558 125.788 121.223 0.010 0.000 2.318 98 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 98 L C 0.125 177.000 176.870 0.009 0.000 1.008 98 L CA -0.387 54.459 54.840 0.010 0.000 0.846 98 L CB 1.246 43.312 42.059 0.012 0.000 1.220 98 L HN 0.499 nan 8.230 nan 0.000 0.423 99 K N 3.398 123.803 120.400 0.007 0.000 2.382 99 K HA 0.483 4.803 4.320 -0.000 0.000 0.275 99 K C -0.685 175.919 176.600 0.008 0.000 1.009 99 K CA -0.249 56.042 56.287 0.007 0.000 0.970 99 K CB 0.718 33.222 32.500 0.006 0.000 0.934 99 K HN 0.497 nan 8.250 nan 0.000 0.479 100 L N 1.844 123.072 121.223 0.008 0.000 2.331 100 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 100 L C 0.512 177.386 176.870 0.007 0.000 1.015 100 L CA -0.792 54.052 54.840 0.008 0.000 0.807 100 L CB 1.552 43.616 42.059 0.009 0.000 1.293 100 L HN 0.678 nan 8.230 nan 0.000 0.451 101 A N -0.009 122.815 122.820 0.007 0.000 2.684 101 A HA 0.280 4.600 4.320 -0.000 0.000 0.288 101 A C -0.066 177.522 177.584 0.006 0.000 1.337 101 A CA -0.145 51.896 52.037 0.006 0.000 0.946 101 A CB -0.381 18.622 19.000 0.005 0.000 1.093 101 A HN 0.583 nan 8.150 nan 0.000 0.543 102 E N 0.581 120.785 120.200 0.006 0.000 2.199 102 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 102 E C -0.663 175.941 176.600 0.006 0.000 0.899 102 E CA -0.383 56.020 56.400 0.006 0.000 0.772 102 E CB 1.772 31.476 29.700 0.007 0.000 1.155 102 E HN 0.440 nan 8.360 nan 0.000 0.408 103 R N 1.097 121.601 120.500 0.005 0.000 2.664 103 R HA 0.421 4.761 4.340 -0.000 0.000 0.286 103 R C 0.265 176.568 176.300 0.005 0.000 0.967 103 R CA -0.925 55.178 56.100 0.005 0.000 0.933 103 R CB 2.165 32.467 30.300 0.004 0.000 1.146 103 R HN 0.261 nan 8.270 nan 0.000 0.468 104 R N 2.766 123.269 120.500 0.005 0.000 2.351 104 R HA 0.069 4.408 4.340 -0.000 0.000 0.318 104 R C -0.398 175.904 176.300 0.003 0.000 1.055 104 R CA -0.196 55.907 56.100 0.004 0.000 0.968 104 R CB 0.494 30.796 30.300 0.004 0.000 0.974 104 R HN 0.478 nan 8.270 nan 0.000 0.439 105 R N 3.070 123.572 120.500 0.003 0.000 2.538 105 R HA 0.039 4.379 4.340 -0.000 0.000 0.282 105 R C 0.856 177.157 176.300 0.002 0.000 1.009 105 R CA 1.061 57.163 56.100 0.003 0.000 1.063 105 R CB 0.612 30.914 30.300 0.003 0.000 0.945 105 R HN 1.068 nan 8.270 nan 0.000 0.414 106 G N 3.104 111.905 108.800 0.001 0.000 3.102 106 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.200 106 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.200 106 G C 0.330 175.230 174.900 0.000 0.000 1.685 106 G CA 0.288 45.388 45.100 0.000 0.000 1.299 106 G HN 0.688 nan 8.290 nan 0.000 0.576 107 D N -0.454 119.946 120.400 0.001 0.000 2.454 107 D HA 0.428 5.068 4.640 -0.000 0.000 0.219 107 D C 1.784 178.084 176.300 0.001 0.000 1.081 107 D CA 1.194 55.194 54.000 0.001 0.000 0.867 107 D CB 0.296 41.096 40.800 0.000 0.000 1.054 107 D HN 1.827 nan 8.370 nan 0.000 0.500 108 G N 0.397 109.198 108.800 0.002 0.000 2.175 108 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 108 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 108 G C 0.568 175.470 174.900 0.003 0.000 0.982 108 G CA -0.128 44.973 45.100 0.002 0.000 0.641 108 G HN 0.833 nan 8.290 nan 0.000 0.527 109 A N 1.881 124.703 122.820 0.003 0.000 2.573 109 A HA 0.499 4.819 4.320 -0.000 0.000 0.250 109 A C -0.691 176.896 177.584 0.005 0.000 1.049 109 A CA 0.348 52.388 52.037 0.004 0.000 0.767 109 A CB 0.009 19.012 19.000 0.004 0.000 0.965 109 A HN 0.389 nan 8.150 nan 0.000 0.514 110 P HA 0.213 nan 4.420 nan 0.000 0.269 110 P C -0.491 176.814 177.300 0.007 0.000 1.215 110 P CA 0.262 63.365 63.100 0.006 0.000 0.780 110 P CB 0.652 32.355 31.700 0.006 0.000 0.898 111 L N 0.871 122.099 121.223 0.007 0.000 2.286 111 L HA 0.835 5.175 4.340 -0.000 0.000 0.265 111 L C 0.213 177.088 176.870 0.009 0.000 1.012 111 L CA -1.104 53.742 54.840 0.009 0.000 0.818 111 L CB 1.902 43.966 42.059 0.008 0.000 1.337 111 L HN 0.417 nan 8.230 nan 0.000 0.438 112 A N 1.661 124.487 122.820 0.011 0.000 2.520 112 A HA 0.589 4.909 4.320 -0.000 0.000 0.298 112 A C -1.688 175.903 177.584 0.012 0.000 1.051 112 A CA -0.409 51.634 52.037 0.011 0.000 0.690 112 A CB 1.929 20.936 19.000 0.012 0.000 1.281 112 A HN 0.494 nan 8.150 nan 0.000 0.402 113 L N 3.447 124.677 121.223 0.012 0.000 2.282 113 L HA 0.711 5.051 4.340 -0.000 0.000 0.288 113 L C -1.158 175.721 176.870 0.015 0.000 1.033 113 L CA -0.214 54.634 54.840 0.013 0.000 0.807 113 L CB 1.059 43.126 42.059 0.015 0.000 1.209 113 L HN 0.472 nan 8.230 nan 0.000 0.423 114 V N 5.601 125.524 119.914 0.015 0.000 2.513 114 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 114 V C -0.335 175.773 176.094 0.022 0.000 1.035 114 V CA -0.438 61.873 62.300 0.018 0.000 0.889 114 V CB 2.049 33.883 31.823 0.019 0.000 0.988 114 V HN 0.951 nan 8.190 nan 0.000 0.440 115 E N 3.970 124.188 120.200 0.030 0.000 2.437 115 E HA 0.574 4.924 4.350 -0.000 0.000 0.280 115 E C -1.642 174.992 176.600 0.057 0.000 1.044 115 E CA -1.093 55.332 56.400 0.043 0.000 0.826 115 E CB 1.533 31.259 29.700 0.044 0.000 1.358 115 E HN 0.377 nan 8.360 nan 0.000 0.459 116 L N 1.683 122.955 121.223 0.082 0.000 2.367 116 L HA 0.300 4.639 4.340 -0.000 0.000 0.275 116 L C 0.218 177.170 176.870 0.138 0.000 1.129 116 L CA -0.952 53.964 54.840 0.127 0.000 0.839 116 L CB 1.150 43.323 42.059 0.190 0.000 1.133 116 L HN 0.451 nan 8.230 nan 0.000 0.453 117 V N 4.643 124.651 119.914 0.157 0.000 2.811 117 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 117 V C 0.127 176.318 176.094 0.163 0.000 1.063 117 V CA 0.402 62.784 62.300 0.135 0.000 1.088 117 V CB 1.108 33.000 31.823 0.114 0.000 0.982 117 V HN 0.992 nan 8.190 nan 0.000 0.485 118 E N 0.000 120.258 120.200 0.097 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.438 56.400 0.063 0.000 0.976 118 E CB 0.000 29.728 29.700 0.047 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440