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 1tp2_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.691 174.600 0.151 0.000 1.055 1 S CA 0.000 58.234 58.200 0.056 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 0.656 122.021 121.223 0.237 0.000 2.263 2 L HA 0.027 4.365 4.340 -0.002 0.000 0.216 2 L C 2.067 179.077 176.870 0.233 0.000 1.111 2 L CA 1.324 56.369 54.840 0.342 0.000 0.773 2 L CB -0.776 41.486 42.059 0.338 0.000 0.906 2 L HN 0.781 nan 8.230 nan 0.000 0.439 3 L N -1.237 120.063 121.223 0.128 0.000 2.141 3 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 3 L C 2.386 179.304 176.870 0.079 0.000 1.094 3 L CA 1.446 56.334 54.840 0.080 0.000 0.763 3 L CB -0.692 41.388 42.059 0.035 0.000 0.908 3 L HN 0.246 nan 8.230 nan 0.000 0.437 4 E N -1.774 118.454 120.200 0.047 0.000 2.076 4 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 4 E C 1.929 178.689 176.600 0.266 0.000 0.979 4 E CA 0.621 57.073 56.400 0.088 0.000 0.807 4 E CB -0.326 29.194 29.700 -0.299 0.000 0.761 4 E HN 0.269 nan 8.360 nan 0.000 0.454 5 F N 0.927 120.951 119.950 0.123 0.000 2.126 5 F HA -0.058 4.467 4.527 -0.002 0.000 0.299 5 F C 2.039 177.883 175.800 0.073 0.000 1.096 5 F CA 1.743 59.818 58.000 0.126 0.000 1.255 5 F CB -0.796 38.313 39.000 0.181 0.000 0.997 5 F HN 0.056 nan 8.300 nan 0.000 0.479 6 G N -0.252 108.551 108.800 0.005 0.000 2.422 6 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 6 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 6 G C 1.815 176.690 174.900 -0.042 0.000 1.140 6 G CA 0.661 45.693 45.100 -0.114 0.000 0.775 6 G HN 0.380 nan 8.290 nan 0.000 0.545 7 K N -0.134 120.301 120.400 0.058 0.000 2.025 7 K HA 0.012 4.331 4.320 -0.002 0.000 0.207 7 K C 2.595 179.257 176.600 0.104 0.000 1.049 7 K CA 0.976 57.324 56.287 0.102 0.000 0.933 7 K CB -0.219 32.389 32.500 0.180 0.000 0.714 7 K HN 0.305 nan 8.250 nan 0.000 0.438 8 M N 0.653 120.312 119.600 0.099 0.000 2.117 8 M HA -0.174 4.304 4.480 -0.002 0.000 0.262 8 M C 2.183 178.460 176.300 -0.038 0.000 1.065 8 M CA 1.540 56.848 55.300 0.014 0.000 1.114 8 M CB -0.414 32.133 32.600 -0.088 0.000 1.361 8 M HN 0.135 nan 8.290 nan 0.000 0.408 9 I N 0.330 120.827 120.570 -0.122 0.000 2.163 9 I HA -0.294 3.874 4.170 -0.002 0.000 0.243 9 I C 2.504 178.574 176.117 -0.078 0.000 1.085 9 I CA 1.161 62.362 61.300 -0.166 0.000 1.347 9 I CB -0.496 37.299 38.000 -0.342 0.000 1.044 9 I HN 0.282 nan 8.210 nan 0.000 0.408 10 L N 0.860 122.054 121.223 -0.048 0.000 2.131 10 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 10 L C 2.254 179.126 176.870 0.003 0.000 1.092 10 L CA 1.819 56.651 54.840 -0.013 0.000 0.759 10 L CB -0.566 41.492 42.059 -0.000 0.000 0.903 10 L HN 0.192 nan 8.230 nan 0.000 0.435 11 E N -0.810 119.402 120.200 0.019 0.000 2.028 11 E HA -0.158 4.190 4.350 -0.002 0.000 0.190 11 E C 1.985 178.596 176.600 0.019 0.000 0.984 11 E CA 1.176 57.597 56.400 0.035 0.000 0.800 11 E CB -0.047 29.699 29.700 0.077 0.000 0.758 11 E HN 0.467 nan 8.360 nan 0.000 0.448 12 E N -0.233 119.971 120.200 0.007 0.000 2.152 12 E HA -0.104 4.244 4.350 -0.002 0.000 0.192 12 E C 2.116 178.718 176.600 0.004 0.000 0.983 12 E CA 1.580 57.981 56.400 0.002 0.000 0.818 12 E CB 0.064 29.755 29.700 -0.014 0.000 0.758 12 E HN 0.359 nan 8.360 nan 0.000 0.467 13 T N -2.861 111.693 114.554 0.000 0.000 2.978 13 T HA 0.378 4.726 4.350 -0.002 0.000 0.248 13 T C 0.994 175.682 174.700 -0.021 0.000 1.018 13 T CA 0.725 62.826 62.100 0.002 0.000 1.026 13 T CB 0.710 69.601 68.868 0.039 0.000 1.032 13 T HN 0.263 nan 8.240 nan 0.000 0.485 17 L N 2.014 123.235 121.223 -0.004 0.000 2.349 17 L HA 0.214 4.552 4.340 -0.002 0.000 0.275 17 L C 1.579 178.474 176.870 0.042 0.000 1.115 17 L CA 0.066 54.914 54.840 0.013 0.000 0.820 17 L CB 1.197 43.263 42.059 0.011 0.000 1.135 17 L HN 0.999 nan 8.230 nan 0.000 0.445 18 A N 4.967 127.800 122.820 0.021 0.000 1.892 18 A HA -0.106 4.212 4.320 -0.002 0.000 0.218 18 A C 1.016 178.638 177.584 0.063 0.000 1.188 18 A CA 1.228 53.276 52.037 0.018 0.000 0.631 18 A CB -0.524 18.435 19.000 -0.068 0.000 0.822 18 A HN 0.605 nan 8.150 nan 0.000 0.447 19 I N 0.115 120.728 120.570 0.073 0.000 2.312 19 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 19 I C -1.719 174.435 176.117 0.062 0.000 1.031 19 I CA -0.982 60.377 61.300 0.098 0.000 1.293 19 I CB 1.387 39.467 38.000 0.133 0.000 1.403 19 I HN 0.222 nan 8.210 nan 0.000 0.484 20 P HA -0.229 nan 4.420 nan 0.000 0.535 20 P C 1.172 178.478 177.300 0.010 0.000 0.847 20 P CA 1.138 64.261 63.100 0.038 0.000 2.509 20 P CB -0.907 30.813 31.700 0.033 0.000 1.141 21 S N -1.978 113.699 115.700 -0.038 0.000 2.429 21 S HA -0.257 4.211 4.470 -0.002 0.000 0.251 21 S C 1.324 175.695 174.600 -0.382 0.000 1.104 21 S CA 2.557 60.648 58.200 -0.182 0.000 1.130 21 S CB -0.837 62.177 63.200 -0.311 0.000 1.000 21 S HN 0.377 nan 8.310 nan 0.000 0.449 22 Y N -0.143 120.087 120.300 -0.116 0.000 2.682 22 Y HA 0.299 4.847 4.550 -0.003 0.000 0.251 22 Y C 1.777 177.563 175.900 -0.190 0.000 1.172 22 Y CA -0.022 57.934 58.100 -0.240 0.000 1.186 22 Y CB 0.404 38.557 38.460 -0.512 0.000 1.216 22 Y HN 0.318 nan 8.280 nan 0.000 0.540 23 S N -1.586 114.104 115.700 -0.018 0.000 2.512 23 S HA 0.086 4.555 4.470 -0.002 0.000 0.216 23 S C 0.819 175.370 174.600 -0.082 0.000 1.006 23 S CA 0.350 58.470 58.200 -0.132 0.000 0.915 23 S CB -0.023 63.182 63.200 0.009 0.000 0.824 23 S HN 0.144 nan 8.310 nan 0.000 0.497 24 S N 0.079 115.785 115.700 0.009 0.000 2.598 24 S HA 0.393 4.862 4.470 -0.002 0.000 0.209 24 S C -1.000 173.624 174.600 0.041 0.000 1.029 24 S CA -0.661 57.557 58.200 0.030 0.000 1.172 24 S CB -0.521 62.710 63.200 0.051 0.000 1.427 24 S HN 0.396 nan 8.310 nan 0.000 0.418 25 Y N 2.134 122.376 120.300 -0.096 0.000 2.328 25 Y HA 0.607 5.156 4.550 -0.002 0.000 0.336 25 Y C 0.804 176.625 175.900 -0.131 0.000 0.960 25 Y CA 0.802 58.819 58.100 -0.138 0.000 1.134 25 Y CB 0.904 39.225 38.460 -0.233 0.000 1.166 25 Y HN 0.822 nan 8.280 nan 0.000 0.464 26 G N 2.963 111.549 108.800 -0.356 0.000 2.575 26 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.267 26 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.267 26 G C 0.582 175.424 174.900 -0.096 0.000 1.264 26 G CA -0.017 44.882 45.100 -0.334 0.000 0.935 26 G HN 0.850 nan 8.290 nan 0.000 0.568 27 c N -1.031 117.529 118.600 -0.067 0.000 2.799 27 c HA 0.484 5.052 4.570 -0.002 0.000 0.267 27 c C 1.733 175.581 174.090 -0.403 0.000 1.257 27 c CA 1.152 57.385 56.329 -0.160 0.000 1.702 27 c CB -1.123 41.300 42.510 -0.144 0.000 1.934 27 c HN 0.496 nan 8.230 nan 0.000 0.594 28 Y N -1.681 118.654 120.300 0.057 0.000 2.441 28 Y HA 0.233 4.781 4.550 -0.003 0.000 0.266 28 Y C 1.399 177.322 175.900 0.039 0.000 1.093 28 Y CA -0.349 57.801 58.100 0.084 0.000 1.246 28 Y CB -0.187 38.372 38.460 0.165 0.000 1.262 28 Y HN 0.055 nan 8.280 nan 0.000 0.518 29 c N 2.544 121.243 118.600 0.164 0.000 2.459 29 c HA 0.641 5.210 4.570 -0.002 0.000 0.358 29 c C 1.193 175.217 174.090 -0.111 0.000 1.162 29 c CA 0.587 56.959 56.329 0.071 0.000 1.559 29 c CB -1.549 41.035 42.510 0.124 0.000 2.132 29 c HN 0.786 nan 8.230 nan 0.000 0.536 30 G N 2.317 110.913 108.800 -0.340 0.000 2.366 30 G HA2 0.042 4.000 3.960 -0.002 0.000 0.190 30 G HA3 0.042 4.000 3.960 -0.002 0.000 0.190 30 G C -0.211 174.155 174.900 -0.890 0.000 1.299 30 G CA -0.279 44.383 45.100 -0.731 0.000 1.056 30 G HN 0.410 nan 8.290 nan 0.000 0.468 31 W N 0.764 122.126 121.300 0.103 0.000 2.835 31 W HA 0.275 4.932 4.660 -0.004 0.000 0.278 31 W C 2.146 178.703 176.519 0.063 0.000 1.075 31 W CA 0.754 58.157 57.345 0.097 0.000 1.439 31 W CB -0.202 29.313 29.460 0.092 0.000 0.927 31 W HN 0.837 nan 8.180 nan 0.000 0.604 32 G N 1.389 110.292 108.800 0.171 0.000 2.491 32 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.218 32 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.218 32 G C 1.226 176.133 174.900 0.012 0.000 1.180 32 G CA 1.537 46.685 45.100 0.080 0.000 0.774 32 G HN 0.357 nan 8.290 nan 0.000 0.562 33 G N -0.253 108.486 108.800 -0.102 0.000 2.342 33 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.267 33 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.267 33 G C -0.146 174.606 174.900 -0.248 0.000 0.922 33 G CA 0.803 45.777 45.100 -0.210 0.000 1.342 33 G HN 0.731 nan 8.290 nan 0.000 0.430 34 K N -0.243 119.839 120.400 -0.530 0.000 2.546 34 K HA 0.715 5.034 4.320 -0.002 0.000 0.264 34 K C 0.593 177.081 176.600 -0.185 0.000 0.937 34 K CA -0.184 55.981 56.287 -0.203 0.000 0.833 34 K CB 2.198 34.655 32.500 -0.071 0.000 1.378 34 K HN 1.804 nan 8.250 nan 0.000 0.432 35 G N 0.567 109.406 108.800 0.065 0.000 2.568 35 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.222 35 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.222 35 G C -0.939 174.096 174.900 0.226 0.000 1.321 35 G CA -0.673 44.492 45.100 0.109 0.000 0.893 35 G HN 0.470 nan 8.290 nan 0.000 0.569 36 T N 3.457 118.096 114.554 0.141 0.000 2.779 36 T HA 0.627 4.976 4.350 -0.002 0.000 0.280 36 T C -2.316 172.427 174.700 0.072 0.000 0.987 36 T CA -0.487 61.646 62.100 0.055 0.000 0.966 36 T CB 1.768 70.627 68.868 -0.015 0.000 0.933 36 T HN 0.515 nan 8.240 nan 0.000 0.442 37 P HA 0.019 nan 4.420 nan 0.000 0.263 37 P C 0.673 177.918 177.300 -0.092 0.000 1.168 37 P CA 0.041 63.132 63.100 -0.016 0.000 0.759 37 P CB 0.590 32.178 31.700 -0.186 0.000 0.782 38 K N 1.636 121.921 120.400 -0.191 0.000 2.323 38 K HA 0.056 4.375 4.320 -0.002 0.000 0.197 38 K C 0.479 176.848 176.600 -0.385 0.000 1.043 38 K CA 0.895 56.972 56.287 -0.349 0.000 0.997 38 K CB 0.054 32.123 32.500 -0.719 0.000 0.807 38 K HN 0.654 nan 8.250 nan 0.000 0.497 39 D N -2.426 117.788 120.400 -0.310 0.000 2.779 39 D HA 0.162 4.800 4.640 -0.002 0.000 0.331 39 D C 0.588 176.846 176.300 -0.071 0.000 1.331 39 D CA -0.131 53.756 54.000 -0.189 0.000 0.866 39 D CB 0.262 40.911 40.800 -0.251 0.000 1.409 39 D HN -0.170 nan 8.370 nan 0.000 0.486 40 A N 0.038 122.849 122.820 -0.016 0.000 1.884 40 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 40 A C 1.990 179.614 177.584 0.065 0.000 1.197 40 A CA 3.164 55.217 52.037 0.027 0.000 0.637 40 A CB -1.499 17.530 19.000 0.047 0.000 0.827 40 A HN 0.649 nan 8.150 nan 0.000 0.450 41 T N -0.661 113.933 114.554 0.067 0.000 2.821 41 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 41 T C 1.709 176.487 174.700 0.130 0.000 1.046 41 T CA 1.526 63.686 62.100 0.099 0.000 1.139 41 T CB -0.392 68.379 68.868 -0.162 0.000 0.871 41 T HN 0.540 nan 8.240 nan 0.000 0.454 42 D N 0.883 121.338 120.400 0.093 0.000 2.144 42 D HA -0.042 4.596 4.640 -0.002 0.000 0.199 42 D C 2.330 178.725 176.300 0.158 0.000 0.984 42 D CA 0.881 54.968 54.000 0.145 0.000 0.834 42 D CB -0.000 40.818 40.800 0.030 0.000 0.955 42 D HN 0.312 nan 8.370 nan 0.000 0.465 43 R N -0.513 120.040 120.500 0.089 0.000 2.115 43 R HA -0.024 4.315 4.340 -0.002 0.000 0.226 43 R C 2.592 178.971 176.300 0.132 0.000 1.100 43 R CA 0.916 57.070 56.100 0.090 0.000 0.980 43 R CB -0.545 29.772 30.300 0.028 0.000 0.875 43 R HN 0.272 nan 8.270 nan 0.000 0.445 44 c N 0.142 118.818 118.600 0.126 0.000 2.413 44 c HA -0.151 4.417 4.570 -0.002 0.000 0.276 44 c C 2.943 177.077 174.090 0.074 0.000 1.248 44 c CA 0.339 56.699 56.329 0.052 0.000 1.742 44 c CB -0.835 41.700 42.510 0.043 0.000 2.017 44 c HN 0.610 nan 8.230 nan 0.000 0.481 45 c N -0.052 118.691 118.600 0.238 0.000 2.440 45 c HA -0.099 4.470 4.570 -0.002 0.000 0.278 45 c C 2.432 176.614 174.090 0.154 0.000 1.295 45 c CA 0.871 57.349 56.329 0.248 0.000 1.738 45 c CB -1.650 41.054 42.510 0.324 0.000 1.987 45 c HN 0.685 nan 8.230 nan 0.000 0.492 46 F N 1.720 121.638 119.950 -0.053 0.000 2.102 46 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 46 F C 2.205 177.888 175.800 -0.194 0.000 1.105 46 F CA 1.694 59.505 58.000 -0.314 0.000 1.239 46 F CB -0.582 38.057 39.000 -0.602 0.000 0.991 46 F HN 0.022 nan 8.300 nan 0.000 0.474 47 V N 0.584 120.368 119.914 -0.216 0.000 2.407 47 V HA -0.317 3.801 4.120 -0.002 0.000 0.248 47 V C 2.593 178.508 176.094 -0.298 0.000 1.055 47 V CA 2.269 64.393 62.300 -0.293 0.000 1.049 47 V CB -1.050 30.718 31.823 -0.092 0.000 0.662 47 V HN 0.547 nan 8.190 nan 0.000 0.455 48 H N 1.421 120.304 119.070 -0.312 0.000 2.321 48 H HA -0.192 4.363 4.556 -0.002 0.000 0.300 48 H C 2.062 177.114 175.328 -0.461 0.000 1.087 48 H CA 2.215 58.030 56.048 -0.390 0.000 1.319 48 H CB -0.003 29.524 29.762 -0.392 0.000 1.379 48 H HN 0.746 nan 8.280 nan 0.000 0.501 49 D N -0.834 119.335 120.400 -0.384 0.000 2.355 49 D HA -0.044 4.595 4.640 -0.002 0.000 0.218 49 D C 1.945 178.071 176.300 -0.289 0.000 1.004 49 D CA 0.342 54.124 54.000 -0.362 0.000 0.880 49 D CB -0.608 40.130 40.800 -0.102 0.000 0.911 49 D HN 0.164 nan 8.370 nan 0.000 0.528 50 c N -0.761 117.591 118.600 -0.413 0.000 2.467 50 c HA 0.023 4.592 4.570 -0.002 0.000 0.279 50 c C 2.791 176.733 174.090 -0.246 0.000 1.347 50 c CA -0.012 56.093 56.329 -0.374 0.000 1.748 50 c CB -1.003 41.179 42.510 -0.545 0.000 1.977 50 c HN 0.689 nan 8.230 nan 0.000 0.501 51 c N -0.161 118.269 118.600 -0.285 0.000 2.440 51 c HA -0.099 4.469 4.570 -0.002 0.000 0.278 51 c C 2.551 176.592 174.090 -0.082 0.000 1.295 51 c CA 0.921 57.125 56.329 -0.207 0.000 1.738 51 c CB -1.428 40.913 42.510 -0.283 0.000 1.987 51 c HN 0.657 nan 8.230 nan 0.000 0.492 52 Y N 1.172 121.269 120.300 -0.339 0.000 2.421 52 Y HA 0.076 4.624 4.550 -0.003 0.000 0.292 52 Y C 2.574 178.383 175.900 -0.153 0.000 1.136 52 Y CA 1.093 59.043 58.100 -0.250 0.000 1.255 52 Y CB -1.329 36.986 38.460 -0.242 0.000 0.991 52 Y HN 0.435 nan 8.280 nan 0.000 0.552 53 G N -0.388 108.415 108.800 0.006 0.000 2.422 53 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.218 53 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.218 53 G C 1.366 176.245 174.900 -0.034 0.000 1.140 53 G CA 0.625 45.714 45.100 -0.019 0.000 0.775 53 G HN 0.462 nan 8.290 nan 0.000 0.545 54 N N -0.029 118.641 118.700 -0.050 0.000 2.521 54 N HA 0.103 4.841 4.740 -0.002 0.000 0.188 54 N C 0.266 175.745 175.510 -0.052 0.000 1.146 54 N CA -0.122 52.898 53.050 -0.051 0.000 0.893 54 N CB 0.059 38.510 38.487 -0.060 0.000 0.975 54 N HN 0.244 nan 8.380 nan 0.000 0.451 55 L N 1.027 122.215 121.223 -0.059 0.000 2.959 55 L HA 0.408 4.747 4.340 -0.002 0.000 0.236 55 L C -2.427 174.402 176.870 -0.068 0.000 1.296 55 L CA -1.662 53.134 54.840 -0.075 0.000 1.047 55 L CB 0.036 42.025 42.059 -0.117 0.000 1.395 55 L HN -0.220 nan 8.230 nan 0.000 0.492 68 P HA -0.286 nan 4.420 nan 0.000 0.217 68 P C 1.285 178.503 177.300 -0.136 0.000 1.151 68 P CA 1.327 64.185 63.100 -0.404 0.000 0.849 68 P CB 0.309 31.241 31.700 -1.280 0.000 0.787 69 K N -0.067 120.307 120.400 -0.044 0.000 2.063 69 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 69 K C 1.576 178.224 176.600 0.079 0.000 1.048 69 K CA 2.323 58.669 56.287 0.097 0.000 0.928 69 K CB -0.223 32.336 32.500 0.098 0.000 0.713 69 K HN 0.240 nan 8.250 nan 0.000 0.442 70 S N -1.149 114.570 115.700 0.032 0.000 2.619 70 S HA 0.030 4.499 4.470 -0.002 0.000 0.238 70 S C 0.093 174.703 174.600 0.015 0.000 1.068 70 S CA -0.335 57.882 58.200 0.027 0.000 0.926 70 S CB -0.048 63.162 63.200 0.018 0.000 0.864 70 S HN 0.311 nan 8.310 nan 0.000 0.493 71 D N 3.148 123.556 120.400 0.014 0.000 2.434 71 D HA 0.104 4.743 4.640 -0.002 0.000 0.252 71 D C -0.107 176.213 176.300 0.034 0.000 1.185 71 D CA 0.259 54.273 54.000 0.023 0.000 0.886 71 D CB 0.465 41.281 40.800 0.027 0.000 1.148 71 D HN 0.252 nan 8.370 nan 0.000 0.483 72 R N 3.291 123.792 120.500 0.002 0.000 2.357 72 R HA 0.370 4.709 4.340 -0.002 0.000 0.296 72 R C -0.399 175.906 176.300 0.008 0.000 1.052 72 R CA -0.671 55.386 56.100 -0.071 0.000 0.988 72 R CB 0.781 31.037 30.300 -0.074 0.000 1.025 72 R HN 0.503 nan 8.270 nan 0.000 0.469 73 Y N -1.083 119.258 120.300 0.069 0.000 2.659 73 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 73 Y C -0.740 175.217 175.900 0.096 0.000 1.064 73 Y CA -1.540 56.602 58.100 0.071 0.000 1.141 73 Y CB 1.192 39.697 38.460 0.075 0.000 1.316 73 Y HN 0.243 nan 8.280 nan 0.000 0.509 74 K N 0.848 121.471 120.400 0.371 0.000 2.318 74 K HA 0.515 4.834 4.320 -0.002 0.000 0.249 74 K C -1.825 174.997 176.600 0.370 0.000 0.942 74 K CA -0.896 55.536 56.287 0.241 0.000 0.808 74 K CB 2.424 34.977 32.500 0.090 0.000 1.189 74 K HN 0.836 nan 8.250 nan 0.000 0.428 75 Y N -0.386 120.033 120.300 0.197 0.000 2.644 75 Y HA 0.618 5.169 4.550 0.001 0.000 0.338 75 Y C -1.178 174.777 175.900 0.092 0.000 1.119 75 Y CA -1.158 57.031 58.100 0.148 0.000 1.060 75 Y CB 1.568 40.146 38.460 0.196 0.000 1.294 75 Y HN 0.574 nan 8.280 nan 0.000 0.472 76 K N 0.988 121.499 120.400 0.185 0.000 2.507 76 K HA 0.625 4.944 4.320 -0.002 0.000 0.284 76 K C -1.757 174.952 176.600 0.182 0.000 1.038 76 K CA -1.130 55.184 56.287 0.046 0.000 0.903 76 K CB 2.146 34.649 32.500 0.004 0.000 1.531 76 K HN 0.932 nan 8.250 nan 0.000 0.430 77 R N 0.392 120.955 120.500 0.105 0.000 2.589 77 R HA 0.611 4.950 4.340 -0.002 0.000 0.293 77 R C -1.102 175.233 176.300 0.059 0.000 0.963 77 R CA -1.041 55.119 56.100 0.101 0.000 0.905 77 R CB 2.190 32.546 30.300 0.092 0.000 1.144 77 R HN 0.333 nan 8.270 nan 0.000 0.459 78 V N 3.882 123.826 119.914 0.050 0.000 2.447 78 V HA 0.159 4.277 4.120 -0.002 0.000 0.292 78 V C -0.536 175.574 176.094 0.027 0.000 1.021 78 V CA -0.984 61.335 62.300 0.033 0.000 0.850 78 V CB 1.508 33.348 31.823 0.029 0.000 1.005 78 V HN 0.881 nan 8.190 nan 0.000 0.426 79 N N 4.014 122.727 118.700 0.021 0.000 2.725 79 N HA -0.209 4.529 4.740 -0.002 0.000 0.251 79 N C 1.244 176.766 175.510 0.020 0.000 1.031 79 N CA 1.509 54.570 53.050 0.017 0.000 0.720 79 N CB -1.015 37.480 38.487 0.013 0.000 0.930 79 N HN 1.563 nan 8.380 nan 0.000 0.543 80 G N -2.252 106.564 108.800 0.027 0.000 2.189 80 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.267 80 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.267 80 G C 0.259 175.181 174.900 0.036 0.000 0.975 80 G CA 1.111 46.230 45.100 0.031 0.000 0.644 80 G HN 1.220 nan 8.290 nan 0.000 0.537 81 A N -0.342 122.499 122.820 0.035 0.000 2.312 81 A HA 0.799 5.118 4.320 -0.002 0.000 0.328 81 A C 0.358 177.975 177.584 0.054 0.000 1.158 81 A CA -0.641 51.415 52.037 0.031 0.000 0.821 81 A CB 0.727 19.737 19.000 0.017 0.000 1.170 81 A HN 0.684 nan 8.150 nan 0.000 0.490 82 I N 1.755 122.350 120.570 0.042 0.000 2.533 82 I HA 0.250 4.419 4.170 -0.002 0.000 0.284 82 I C -0.526 175.623 176.117 0.054 0.000 1.109 82 I CA 0.262 61.600 61.300 0.063 0.000 1.412 82 I CB 0.873 38.842 38.000 -0.053 0.000 1.396 82 I HN 0.240 nan 8.210 nan 0.000 0.543 83 V N 6.201 126.187 119.914 0.121 0.000 2.577 83 V HA 0.223 4.342 4.120 -0.002 0.000 0.303 83 V C -0.437 175.734 176.094 0.127 0.000 1.042 83 V CA -0.726 61.624 62.300 0.083 0.000 0.872 83 V CB 1.837 33.701 31.823 0.068 0.000 0.998 83 V HN 0.803 nan 8.190 nan 0.000 0.423 84 c N 4.756 123.391 118.600 0.058 0.000 2.464 84 c HA 0.277 4.845 4.570 -0.002 0.000 0.370 84 c C 0.993 175.123 174.090 0.067 0.000 1.267 84 c CA -0.761 55.604 56.329 0.061 0.000 1.781 84 c CB -1.076 41.396 42.510 -0.064 0.000 2.431 84 c HN 0.781 nan 8.230 nan 0.000 0.556 85 E N 1.914 122.182 120.200 0.113 0.000 2.425 85 E HA 0.041 4.390 4.350 -0.002 0.000 0.258 85 E C 0.150 176.782 176.600 0.054 0.000 1.151 85 E CA 0.113 56.560 56.400 0.078 0.000 0.958 85 E CB 0.628 30.380 29.700 0.087 0.000 0.968 85 E HN 0.471 nan 8.360 nan 0.000 0.451 89 T N -1.125 113.440 114.554 0.018 0.000 2.899 89 T HA 0.454 4.803 4.350 -0.002 0.000 0.295 89 T C 1.587 176.284 174.700 -0.005 0.000 1.033 89 T CA 1.001 63.105 62.100 0.007 0.000 1.084 89 T CB 1.526 70.400 68.868 0.009 0.000 0.979 89 T HN 1.081 nan 8.240 nan 0.000 0.532 90 S N 0.314 116.006 115.700 -0.013 0.000 2.374 90 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 90 S C 2.120 176.699 174.600 -0.036 0.000 1.037 90 S CA 1.558 59.742 58.200 -0.025 0.000 1.024 90 S CB -0.994 62.191 63.200 -0.025 0.000 0.861 90 S HN 0.828 nan 8.310 nan 0.000 0.456 91 c N 1.430 120.012 118.600 -0.030 0.000 2.413 91 c HA -0.053 4.516 4.570 -0.002 0.000 0.278 91 c C 2.593 176.660 174.090 -0.038 0.000 1.224 91 c CA 1.097 57.402 56.329 -0.040 0.000 1.732 91 c CB -1.542 40.950 42.510 -0.030 0.000 2.050 91 c HN 0.698 nan 8.230 nan 0.000 0.463 92 E N 0.746 120.948 120.200 0.002 0.000 2.097 92 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 92 E C 1.659 178.215 176.600 -0.074 0.000 1.000 92 E CA 1.717 58.144 56.400 0.045 0.000 0.804 92 E CB -0.390 29.375 29.700 0.109 0.000 0.740 92 E HN 0.664 nan 8.360 nan 0.000 0.454 93 N N 0.299 118.956 118.700 -0.071 0.000 2.142 93 N HA -0.088 4.650 4.740 -0.002 0.000 0.186 93 N C 1.725 177.143 175.510 -0.155 0.000 1.023 93 N CA 0.939 53.921 53.050 -0.114 0.000 0.852 93 N CB -0.003 38.445 38.487 -0.065 0.000 0.998 93 N HN 0.047 nan 8.380 nan 0.000 0.424 94 R N 0.249 120.677 120.500 -0.121 0.000 2.073 94 R HA 0.084 4.423 4.340 -0.002 0.000 0.229 94 R C 2.026 178.237 176.300 -0.149 0.000 1.120 94 R CA 0.820 56.848 56.100 -0.120 0.000 0.967 94 R CB -0.334 29.911 30.300 -0.092 0.000 0.862 94 R HN 0.245 nan 8.270 nan 0.000 0.436 95 I N 0.152 120.625 120.570 -0.162 0.000 2.208 95 I HA -0.396 3.773 4.170 -0.002 0.000 0.245 95 I C 2.754 178.730 176.117 -0.235 0.000 1.097 95 I CA 1.075 62.280 61.300 -0.158 0.000 1.363 95 I CB -0.367 37.575 38.000 -0.096 0.000 1.051 95 I HN 0.342 nan 8.210 nan 0.000 0.413 96 c N 1.032 119.309 118.600 -0.537 0.000 2.425 96 c HA -0.129 4.440 4.570 -0.002 0.000 0.277 96 c C 2.803 176.670 174.090 -0.372 0.000 1.280 96 c CA 0.974 56.809 56.329 -0.823 0.000 1.744 96 c CB -0.951 40.913 42.510 -1.077 0.000 1.989 96 c HN 0.434 nan 8.230 nan 0.000 0.491 97 E N 0.023 120.071 120.200 -0.254 0.000 2.077 97 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 97 E C 2.294 178.807 176.600 -0.145 0.000 0.989 97 E CA 1.502 57.801 56.400 -0.169 0.000 0.800 97 E CB -0.781 28.840 29.700 -0.131 0.000 0.746 97 E HN 0.754 nan 8.360 nan 0.000 0.452 98 c N 1.354 119.876 118.600 -0.131 0.000 2.413 98 c HA -0.141 4.428 4.570 -0.002 0.000 0.276 98 c C 2.272 176.318 174.090 -0.073 0.000 1.236 98 c CA 0.789 57.049 56.329 -0.115 0.000 1.735 98 c CB -0.781 41.667 42.510 -0.103 0.000 2.031 98 c HN 0.408 nan 8.230 nan 0.000 0.474 99 D N 0.493 120.830 120.400 -0.106 0.000 2.097 99 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 99 D C 2.134 178.370 176.300 -0.106 0.000 0.984 99 D CA 1.023 54.894 54.000 -0.215 0.000 0.826 99 D CB -0.550 40.209 40.800 -0.069 0.000 0.973 99 D HN 0.530 nan 8.370 nan 0.000 0.460 100 K N 0.867 121.185 120.400 -0.137 0.000 2.020 100 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 100 K C 2.029 178.544 176.600 -0.142 0.000 1.050 100 K CA 1.648 57.846 56.287 -0.149 0.000 0.929 100 K CB -0.138 32.269 32.500 -0.156 0.000 0.714 100 K HN 0.040 nan 8.250 nan 0.000 0.443 101 A N 1.015 123.750 122.820 -0.141 0.000 1.877 101 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 101 A C 2.377 179.829 177.584 -0.221 0.000 1.186 101 A CA 2.085 54.033 52.037 -0.148 0.000 0.620 101 A CB -0.943 17.981 19.000 -0.126 0.000 0.822 101 A HN 0.549 nan 8.150 nan 0.000 0.443 102 A N -0.110 122.550 122.820 -0.267 0.000 1.883 102 A HA 0.079 4.398 4.320 -0.002 0.000 0.217 102 A C 2.534 179.638 177.584 -0.800 0.000 1.186 102 A CA 2.460 54.175 52.037 -0.536 0.000 0.624 102 A CB -1.127 17.524 19.000 -0.581 0.000 0.822 102 A HN 1.150 nan 8.150 nan 0.000 0.444 103 A N -0.369 122.208 122.820 -0.404 0.000 1.933 103 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 103 A C 2.124 179.577 177.584 -0.218 0.000 1.175 103 A CA 1.510 53.367 52.037 -0.299 0.000 0.628 103 A CB -0.580 18.355 19.000 -0.107 0.000 0.814 103 A HN 0.512 nan 8.150 nan 0.000 0.444 104 I N -1.115 119.343 120.570 -0.186 0.000 2.315 104 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 104 I C 2.634 178.686 176.117 -0.107 0.000 1.117 104 I CA 1.036 62.269 61.300 -0.113 0.000 1.404 104 I CB -0.365 37.578 38.000 -0.095 0.000 1.071 104 I HN 0.531 nan 8.210 nan 0.000 0.419 105 c N 0.804 119.290 118.600 -0.190 0.000 2.425 105 c HA -0.195 4.373 4.570 -0.002 0.000 0.277 105 c C 2.775 176.858 174.090 -0.013 0.000 1.280 105 c CA 0.666 56.912 56.329 -0.139 0.000 1.744 105 c CB -1.059 41.317 42.510 -0.223 0.000 1.989 105 c HN 0.421 nan 8.230 nan 0.000 0.491 106 F N 1.127 121.016 119.950 -0.102 0.000 2.186 106 F HA 0.021 4.546 4.527 -0.004 0.000 0.299 106 F C 2.577 178.357 175.800 -0.033 0.000 1.090 106 F CA 1.575 59.513 58.000 -0.103 0.000 1.307 106 F CB -1.106 37.667 39.000 -0.378 0.000 1.019 106 F HN 0.280 nan 8.300 nan 0.000 0.489 107 R N 0.523 121.099 120.500 0.126 0.000 2.073 107 R HA -0.120 4.219 4.340 -0.002 0.000 0.229 107 R C 1.972 178.307 176.300 0.059 0.000 1.120 107 R CA 1.218 57.361 56.100 0.070 0.000 0.967 107 R CB -0.223 30.093 30.300 0.026 0.000 0.862 107 R HN 0.306 nan 8.270 nan 0.000 0.436 108 Q N -0.242 119.585 119.800 0.045 0.000 2.364 108 Q HA -0.060 4.279 4.340 -0.002 0.000 0.209 108 Q C 0.406 176.441 176.000 0.058 0.000 0.977 108 Q CA 0.757 56.582 55.803 0.037 0.000 0.885 108 Q CB 0.166 28.915 28.738 0.017 0.000 0.941 108 Q HN 0.366 nan 8.270 nan 0.000 0.464 109 N N -0.168 118.588 118.700 0.093 0.000 2.235 109 N HA 0.141 4.880 4.740 -0.002 0.000 0.231 109 N C 0.860 176.454 175.510 0.140 0.000 1.177 109 N CA 0.048 53.165 53.050 0.112 0.000 0.874 109 N CB 0.650 39.214 38.487 0.129 0.000 1.097 109 N HN 0.209 nan 8.380 nan 0.000 0.518 110 L N 0.292 121.581 121.223 0.111 0.000 2.353 110 L HA -0.122 4.217 4.340 -0.002 0.000 0.220 110 L C 1.984 178.912 176.870 0.098 0.000 1.133 110 L CA 0.775 55.666 54.840 0.085 0.000 0.798 110 L CB -0.171 41.900 42.059 0.020 0.000 0.922 110 L HN 0.122 nan 8.230 nan 0.000 0.445 111 N N -0.391 118.363 118.700 0.089 0.000 2.188 111 N HA -0.160 4.578 4.740 -0.002 0.000 0.184 111 N C 1.571 177.143 175.510 0.104 0.000 1.018 111 N CA 1.808 54.906 53.050 0.080 0.000 0.858 111 N CB 0.155 38.678 38.487 0.059 0.000 0.989 111 N HN 0.291 nan 8.380 nan 0.000 0.426 112 T N -3.544 111.086 114.554 0.125 0.000 3.105 112 T HA 0.070 4.418 4.350 -0.002 0.000 0.253 112 T C 0.281 175.094 174.700 0.189 0.000 1.047 112 T CA -0.500 61.679 62.100 0.133 0.000 0.944 112 T CB -0.715 68.215 68.868 0.103 0.000 1.016 112 T HN 0.166 nan 8.240 nan 0.000 0.544 113 Y N 4.320 124.663 120.300 0.072 0.000 2.677 113 Y HA 0.359 4.908 4.550 -0.001 0.000 0.335 113 Y C 0.064 176.050 175.900 0.142 0.000 1.162 113 Y CA -0.745 57.404 58.100 0.081 0.000 1.483 113 Y CB -0.048 38.380 38.460 -0.053 0.000 1.209 113 Y HN 0.334 nan 8.280 nan 0.000 0.528 114 S N 4.671 120.433 115.700 0.103 0.000 2.536 114 S HA 0.428 4.897 4.470 -0.002 0.000 0.298 114 S C 0.323 174.892 174.600 -0.051 0.000 1.083 114 S CA -1.196 57.051 58.200 0.078 0.000 0.995 114 S CB 2.152 65.379 63.200 0.045 0.000 1.058 114 S HN 0.733 nan 8.310 nan 0.000 0.488 115 K N 1.020 121.410 120.400 -0.016 0.000 2.439 115 K HA -0.054 4.265 4.320 -0.002 0.000 0.197 115 K C 1.707 178.204 176.600 -0.171 0.000 1.041 115 K CA 0.788 57.044 56.287 -0.052 0.000 0.970 115 K CB -0.171 32.334 32.500 0.009 0.000 0.773 115 K HN 0.765 nan 8.250 nan 0.000 0.479 116 K N -0.366 119.877 120.400 -0.262 0.000 2.442 116 K HA -0.128 4.190 4.320 -0.002 0.000 0.198 116 K C 0.637 176.919 176.600 -0.528 0.000 1.042 116 K CA 1.181 57.243 56.287 -0.374 0.000 0.958 116 K CB -0.035 32.197 32.500 -0.447 0.000 0.766 116 K HN 0.106 nan 8.250 nan 0.000 0.474 117 Y N 1.134 121.155 120.300 -0.465 0.000 2.458 117 Y HA 0.319 4.868 4.550 -0.003 0.000 0.256 117 Y C 0.608 176.101 175.900 -0.679 0.000 1.159 117 Y CA -0.461 57.175 58.100 -0.774 0.000 1.261 117 Y CB 0.143 37.773 38.460 -1.384 0.000 1.119 117 Y HN -0.046 nan 8.280 nan 0.000 0.524 118 M N 0.508 119.922 119.600 -0.310 0.000 2.211 118 M HA 0.154 4.632 4.480 -0.002 0.000 0.356 118 M C 0.442 176.711 176.300 -0.053 0.000 1.216 118 M CA 0.014 55.219 55.300 -0.157 0.000 1.134 118 M CB 0.727 33.284 32.600 -0.072 0.000 1.564 118 M HN 0.158 nan 8.290 nan 0.000 0.463 119 L N 1.686 122.899 121.223 -0.017 0.000 3.717 119 L HA -0.273 4.066 4.340 -0.002 0.000 0.414 119 L C -0.527 176.345 176.870 0.003 0.000 1.228 119 L CA 0.006 54.846 54.840 -0.001 0.000 0.918 119 L CB -2.121 39.932 42.059 -0.009 0.000 1.865 119 L HN 0.616 nan 8.230 nan 0.000 0.922 120 Y N 1.762 121.972 120.300 -0.151 0.000 2.610 120 Y HA 0.210 4.759 4.550 -0.002 0.000 0.332 120 Y C -1.273 174.493 175.900 -0.223 0.000 1.201 120 Y CA -1.582 56.410 58.100 -0.179 0.000 1.465 120 Y CB 0.493 38.865 38.460 -0.146 0.000 1.283 120 Y HN -0.027 nan 8.280 nan 0.000 0.563 121 P HA 0.021 nan 4.420 nan 0.000 0.275 121 P C -0.190 176.700 177.300 -0.683 0.000 1.227 121 P CA -0.249 62.415 63.100 -0.726 0.000 0.781 121 P CB 0.582 31.533 31.700 -1.248 0.000 0.906 125 L N 1.187 122.202 121.223 -0.348 0.000 2.607 125 L HA 0.312 4.651 4.340 -0.002 0.000 0.228 125 L C -0.061 176.826 176.870 0.029 0.000 1.123 125 L CA 0.104 54.837 54.840 -0.178 0.000 0.890 125 L CB 0.502 42.203 42.059 -0.597 0.000 1.103 125 L HN 0.297 nan 8.230 nan 0.000 0.468 126 c N 1.131 119.737 118.600 0.011 0.000 2.203 126 c HA 0.239 4.808 4.570 -0.002 0.000 0.325 126 c C 1.467 175.588 174.090 0.052 0.000 1.156 126 c CA -1.101 55.260 56.329 0.054 0.000 1.597 126 c CB 0.104 42.611 42.510 -0.006 0.000 2.148 126 c HN 0.321 nan 8.230 nan 0.000 0.472 127 K N 2.519 122.961 120.400 0.070 0.000 2.143 127 K HA 0.169 4.487 4.320 -0.002 0.000 0.209 127 K C 1.455 178.088 176.600 0.056 0.000 1.042 127 K CA 0.247 56.572 56.287 0.063 0.000 1.000 127 K CB -1.043 31.495 32.500 0.063 0.000 1.134 127 K HN 0.702 nan 8.250 nan 0.000 0.456 128 G N 1.832 110.662 108.800 0.050 0.000 2.777 128 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.286 128 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.286 128 G C -0.507 174.427 174.900 0.057 0.000 1.283 128 G CA -0.113 45.013 45.100 0.043 0.000 1.060 128 G HN 0.358 nan 8.290 nan 0.000 0.641 129 E N -0.690 119.540 120.200 0.051 0.000 2.129 129 E HA 0.483 4.831 4.350 -0.002 0.000 0.268 129 E C -1.286 175.355 176.600 0.068 0.000 0.900 129 E CA -0.677 55.762 56.400 0.065 0.000 0.755 129 E CB 2.099 31.830 29.700 0.052 0.000 1.117 129 E HN 0.137 nan 8.360 nan 0.000 0.410 130 L N 3.040 124.329 121.223 0.109 0.000 2.436 130 L HA 0.426 4.765 4.340 -0.002 0.000 0.268 130 L C -1.008 175.976 176.870 0.191 0.000 0.974 130 L CA -0.417 54.491 54.840 0.114 0.000 0.826 130 L CB 1.481 43.570 42.059 0.050 0.000 1.291 130 L HN 0.369 nan 8.230 nan 0.000 0.406 133 c N 0.000 118.649 118.600 0.082 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.337 56.329 0.014 0.000 1.963 133 c CB 0.000 42.463 42.510 -0.078 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568