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 2oub_1_A 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 0.000 174.638 174.600 0.064 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 L N 0.926 122.222 121.223 0.121 0.000 2.201 2 L HA 0.123 4.462 4.340 -0.002 0.000 0.212 2 L C 2.201 179.169 176.870 0.163 0.000 1.105 2 L CA 1.192 56.160 54.840 0.214 0.000 0.775 2 L CB -1.138 41.041 42.059 0.200 0.000 0.913 2 L HN 0.692 nan 8.230 nan 0.000 0.440 3 L N -0.909 120.362 121.223 0.080 0.000 2.083 3 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 3 L C 2.471 179.380 176.870 0.065 0.000 1.083 3 L CA 1.403 56.276 54.840 0.056 0.000 0.752 3 L CB -1.172 40.898 42.059 0.018 0.000 0.899 3 L HN 0.273 nan 8.230 nan 0.000 0.433 4 E N -0.847 119.365 120.200 0.020 0.000 2.046 4 E HA -0.193 4.156 4.350 -0.002 0.000 0.190 4 E C 1.968 178.700 176.600 0.221 0.000 0.982 4 E CA 0.805 57.227 56.400 0.037 0.000 0.800 4 E CB -0.365 29.071 29.700 -0.439 0.000 0.756 4 E HN 0.220 nan 8.360 nan 0.000 0.449 5 F N 0.938 120.934 119.950 0.077 0.000 2.095 5 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 5 F C 2.146 177.998 175.800 0.088 0.000 1.104 5 F CA 1.794 59.869 58.000 0.125 0.000 1.232 5 F CB -0.913 38.201 39.000 0.191 0.000 0.987 5 F HN 0.070 nan 8.300 nan 0.000 0.475 6 G N -0.067 108.759 108.800 0.042 0.000 2.418 6 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 6 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 6 G C 1.873 176.746 174.900 -0.045 0.000 1.158 6 G CA 0.746 45.792 45.100 -0.089 0.000 0.771 6 G HN 0.303 nan 8.290 nan 0.000 0.545 7 K N -0.131 120.298 120.400 0.049 0.000 2.097 7 K HA 0.016 4.335 4.320 -0.002 0.000 0.206 7 K C 2.405 179.068 176.600 0.105 0.000 1.049 7 K CA 1.126 57.465 56.287 0.087 0.000 0.933 7 K CB -0.238 32.348 32.500 0.144 0.000 0.717 7 K HN 0.401 nan 8.250 nan 0.000 0.442 8 M N 0.527 120.186 119.600 0.097 0.000 2.132 8 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 8 M C 1.965 178.245 176.300 -0.034 0.000 1.065 8 M CA 1.335 56.657 55.300 0.037 0.000 1.122 8 M CB -0.023 32.562 32.600 -0.024 0.000 1.365 8 M HN 0.078 nan 8.290 nan 0.000 0.411 9 I N 0.127 120.607 120.570 -0.150 0.000 2.142 9 I HA -0.318 3.851 4.170 -0.002 0.000 0.240 9 I C 2.336 178.394 176.117 -0.098 0.000 1.078 9 I CA 0.976 62.152 61.300 -0.208 0.000 1.343 9 I CB -0.554 37.192 38.000 -0.423 0.000 1.046 9 I HN 0.368 nan 8.210 nan 0.000 0.405 10 L N 1.073 122.257 121.223 -0.065 0.000 1.989 10 L HA -0.252 4.087 4.340 -0.002 0.000 0.211 10 L C 2.372 179.238 176.870 -0.006 0.000 1.071 10 L CA 1.972 56.795 54.840 -0.028 0.000 0.749 10 L CB -0.727 41.324 42.059 -0.014 0.000 0.890 10 L HN 0.205 nan 8.230 nan 0.000 0.431 11 E N -0.789 119.422 120.200 0.019 0.000 2.070 11 E HA -0.297 4.052 4.350 -0.002 0.000 0.197 11 E C 2.086 178.702 176.600 0.026 0.000 1.004 11 E CA 1.611 58.034 56.400 0.039 0.000 0.805 11 E CB -0.096 29.655 29.700 0.086 0.000 0.744 11 E HN 0.524 nan 8.360 nan 0.000 0.451 12 E N -0.262 119.948 120.200 0.017 0.000 2.006 12 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 12 E C 2.252 178.857 176.600 0.009 0.000 0.993 12 E CA 2.104 58.513 56.400 0.014 0.000 0.808 12 E CB -0.166 29.540 29.700 0.011 0.000 0.764 12 E HN 0.335 nan 8.360 nan 0.000 0.449 13 T N -3.022 111.530 114.554 -0.003 0.000 3.009 13 T HA 0.363 4.712 4.350 -0.002 0.000 0.258 13 T C 1.047 175.733 174.700 -0.023 0.000 1.063 13 T CA 0.625 62.724 62.100 -0.002 0.000 1.139 13 T CB -0.044 68.833 68.868 0.015 0.000 0.890 13 T HN 0.415 nan 8.240 nan 0.000 0.471 17 L N 1.858 123.023 121.223 -0.096 0.000 2.289 17 L HA 0.314 4.653 4.340 -0.002 0.000 0.285 17 L C 1.393 178.246 176.870 -0.029 0.000 1.049 17 L CA 0.002 54.811 54.840 -0.051 0.000 0.804 17 L CB 1.553 43.586 42.059 -0.043 0.000 1.195 17 L HN 1.002 nan 8.230 nan 0.000 0.428 18 A N 5.130 127.946 122.820 -0.006 0.000 1.909 18 A HA -0.168 4.151 4.320 -0.002 0.000 0.221 18 A C 0.952 178.564 177.584 0.047 0.000 1.223 18 A CA 1.530 53.576 52.037 0.015 0.000 0.658 18 A CB -0.567 18.397 19.000 -0.060 0.000 0.831 18 A HN 0.580 nan 8.150 nan 0.000 0.462 19 I N 0.140 120.729 120.570 0.031 0.000 2.354 19 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 19 I C -1.721 174.401 176.117 0.008 0.000 0.989 19 I CA -1.732 59.593 61.300 0.042 0.000 1.188 19 I CB 2.254 40.287 38.000 0.054 0.000 1.342 19 I HN 0.158 nan 8.210 nan 0.000 0.457 20 P HA 0.166 nan 4.420 nan 0.000 0.274 20 P C 0.855 178.153 177.300 -0.004 0.000 1.352 20 P CA 0.093 63.205 63.100 0.020 0.000 0.947 20 P CB 0.744 32.458 31.700 0.024 0.000 1.437 21 S N -0.384 115.252 115.700 -0.107 0.000 2.399 21 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 21 S C 0.775 175.093 174.600 -0.469 0.000 1.022 21 S CA 1.260 59.282 58.200 -0.295 0.000 0.983 21 S CB -0.580 62.269 63.200 -0.585 0.000 0.803 21 S HN 0.288 nan 8.310 nan 0.000 0.480 22 Y N -0.094 120.200 120.300 -0.011 0.000 2.527 22 Y HA 0.258 4.806 4.550 -0.004 0.000 0.247 22 Y C 1.990 177.944 175.900 0.089 0.000 1.138 22 Y CA -0.259 57.813 58.100 -0.046 0.000 1.228 22 Y CB 0.050 38.294 38.460 -0.360 0.000 1.252 22 Y HN 0.226 nan 8.280 nan 0.000 0.531 23 S N -1.097 114.726 115.700 0.204 0.000 2.528 23 S HA 0.029 4.498 4.470 -0.002 0.000 0.219 23 S C 1.039 175.779 174.600 0.234 0.000 0.985 23 S CA 0.525 58.858 58.200 0.222 0.000 0.914 23 S CB -0.167 63.132 63.200 0.166 0.000 0.776 23 S HN 0.217 nan 8.310 nan 0.000 0.526 24 S N -0.465 115.368 115.700 0.221 0.000 2.801 24 S HA 0.355 4.824 4.470 -0.002 0.000 0.236 24 S C -0.807 173.930 174.600 0.227 0.000 0.852 24 S CA -0.783 57.539 58.200 0.203 0.000 1.089 24 S CB -0.688 62.582 63.200 0.117 0.000 1.376 24 S HN 0.404 nan 8.310 nan 0.000 0.470 25 Y N 2.275 122.657 120.300 0.136 0.000 2.361 25 Y HA 0.609 5.158 4.550 -0.001 0.000 0.332 25 Y C 1.125 177.084 175.900 0.099 0.000 1.101 25 Y CA 1.157 59.311 58.100 0.090 0.000 1.137 25 Y CB 0.888 39.367 38.460 0.031 0.000 1.207 25 Y HN 0.720 nan 8.280 nan 0.000 0.463 26 G N 2.558 111.208 108.800 -0.250 0.000 2.594 26 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.297 26 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.297 26 G C 0.683 175.589 174.900 0.009 0.000 1.273 26 G CA 0.304 45.254 45.100 -0.251 0.000 0.974 26 G HN 0.915 nan 8.290 nan 0.000 0.552 27 c N -1.371 117.254 118.600 0.042 0.000 2.912 27 c HA 0.479 5.048 4.570 -0.002 0.000 0.274 27 c C 1.905 175.855 174.090 -0.233 0.000 1.248 27 c CA 1.075 57.390 56.329 -0.024 0.000 1.694 27 c CB -0.979 41.485 42.510 -0.077 0.000 2.024 27 c HN 0.506 nan 8.230 nan 0.000 0.605 28 Y N -1.174 119.257 120.300 0.218 0.000 2.589 28 Y HA 0.243 4.792 4.550 -0.002 0.000 0.271 28 Y C 1.584 177.654 175.900 0.284 0.000 1.107 28 Y CA -0.372 57.875 58.100 0.246 0.000 1.273 28 Y CB -0.385 38.227 38.460 0.255 0.000 1.266 28 Y HN 0.044 nan 8.280 nan 0.000 0.504 29 c N 2.067 120.938 118.600 0.453 0.000 2.648 29 c HA 0.382 4.951 4.570 -0.002 0.000 0.406 29 c C 1.829 176.154 174.090 0.391 0.000 1.406 29 c CA 1.017 57.612 56.329 0.444 0.000 1.610 29 c CB -0.793 42.007 42.510 0.482 0.000 2.451 29 c HN 0.977 nan 8.230 nan 0.000 0.608 30 G N 2.980 112.008 108.800 0.381 0.000 2.708 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.229 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.229 30 G C 0.599 175.737 174.900 0.396 0.000 1.236 30 G CA 0.784 46.104 45.100 0.367 0.000 0.749 30 G HN 0.683 nan 8.290 nan 0.000 0.515 31 W N 2.748 124.132 121.300 0.140 0.000 3.127 31 W HA 0.465 5.123 4.660 -0.003 0.000 0.344 31 W C 1.934 178.474 176.519 0.034 0.000 1.151 31 W CA 1.118 58.513 57.345 0.083 0.000 1.765 31 W CB 0.045 29.540 29.460 0.058 0.000 1.085 31 W HN 1.131 nan 8.180 nan 0.000 0.596 32 G N 1.480 110.286 108.800 0.010 0.000 2.698 32 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.337 32 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.337 32 G C 1.163 175.881 174.900 -0.302 0.000 1.286 32 G CA 1.773 46.816 45.100 -0.095 0.000 1.000 32 G HN 1.198 nan 8.290 nan 0.000 0.547 33 G N -0.536 108.138 108.800 -0.211 0.000 2.591 33 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.298 33 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.298 33 G C 0.443 175.300 174.900 -0.071 0.000 1.195 33 G CA 1.709 46.708 45.100 -0.169 0.000 0.989 33 G HN 1.395 nan 8.290 nan 0.000 0.551 34 K N 0.919 121.278 120.400 -0.068 0.000 2.177 34 K HA 0.646 4.965 4.320 -0.002 0.000 0.238 34 K C 0.484 177.076 176.600 -0.014 0.000 1.015 34 K CA -0.092 56.207 56.287 0.021 0.000 0.922 34 K CB 1.139 33.669 32.500 0.051 0.000 1.127 34 K HN 2.286 nan 8.250 nan 0.000 0.469 35 G N -0.270 108.592 108.800 0.104 0.000 2.462 35 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.685 35 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.685 35 G C -1.179 173.827 174.900 0.176 0.000 1.295 35 G CA -1.011 44.157 45.100 0.113 0.000 0.941 35 G HN 0.428 nan 8.290 nan 0.000 0.554 36 T N 3.091 117.701 114.554 0.094 0.000 2.770 36 T HA 0.625 4.974 4.350 -0.002 0.000 0.283 36 T C -2.366 172.345 174.700 0.019 0.000 0.988 36 T CA -0.624 61.476 62.100 -0.000 0.000 0.957 36 T CB 1.699 70.545 68.868 -0.037 0.000 0.930 36 T HN 0.486 nan 8.240 nan 0.000 0.443 37 P HA 0.075 nan 4.420 nan 0.000 0.261 37 P C 0.883 178.103 177.300 -0.134 0.000 1.183 37 P CA -0.238 62.855 63.100 -0.010 0.000 0.761 37 P CB 0.639 32.249 31.700 -0.150 0.000 0.785 38 K N 2.102 122.350 120.400 -0.253 0.000 2.057 38 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 38 K C 0.798 177.119 176.600 -0.465 0.000 1.049 38 K CA 1.701 57.678 56.287 -0.516 0.000 0.931 38 K CB -0.329 31.481 32.500 -1.150 0.000 0.714 38 K HN 0.683 nan 8.250 nan 0.000 0.440 39 D N -3.254 116.942 120.400 -0.340 0.000 2.692 39 D HA 0.223 4.862 4.640 -0.002 0.000 0.303 39 D C 0.617 176.892 176.300 -0.042 0.000 1.278 39 D CA 0.023 53.922 54.000 -0.168 0.000 0.852 39 D CB 0.543 41.247 40.800 -0.160 0.000 1.375 39 D HN -0.122 nan 8.370 nan 0.000 0.453 40 A N 0.200 123.019 122.820 -0.000 0.000 1.915 40 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 40 A C 1.961 179.582 177.584 0.061 0.000 1.198 40 A CA 3.149 55.201 52.037 0.025 0.000 0.647 40 A CB -1.456 17.568 19.000 0.039 0.000 0.825 40 A HN 0.676 nan 8.150 nan 0.000 0.456 41 T N -0.753 113.856 114.554 0.092 0.000 2.821 41 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 41 T C 1.667 176.486 174.700 0.199 0.000 1.046 41 T CA 1.476 63.665 62.100 0.148 0.000 1.139 41 T CB -0.362 68.472 68.868 -0.057 0.000 0.871 41 T HN 0.558 nan 8.240 nan 0.000 0.454 42 D N 0.801 121.311 120.400 0.183 0.000 2.219 42 D HA -0.005 4.634 4.640 -0.002 0.000 0.205 42 D C 2.297 178.696 176.300 0.166 0.000 0.970 42 D CA 0.737 54.877 54.000 0.233 0.000 0.851 42 D CB -0.030 40.838 40.800 0.114 0.000 0.943 42 D HN 0.231 nan 8.370 nan 0.000 0.488 43 R N -0.745 119.798 120.500 0.072 0.000 2.148 43 R HA -0.009 4.330 4.340 -0.002 0.000 0.223 43 R C 2.352 178.681 176.300 0.047 0.000 1.088 43 R CA 0.775 56.898 56.100 0.037 0.000 0.985 43 R CB -0.188 30.104 30.300 -0.013 0.000 0.880 43 R HN 0.289 nan 8.270 nan 0.000 0.451 44 c N -0.641 117.966 118.600 0.011 0.000 2.440 44 c HA -0.087 4.482 4.570 -0.002 0.000 0.278 44 c C 2.767 176.809 174.090 -0.080 0.000 1.295 44 c CA 0.048 56.293 56.329 -0.141 0.000 1.738 44 c CB -0.762 41.509 42.510 -0.398 0.000 1.987 44 c HN 0.600 nan 8.230 nan 0.000 0.492 45 c N 0.040 118.714 118.600 0.124 0.000 2.466 45 c HA -0.069 4.500 4.570 -0.002 0.000 0.278 45 c C 2.439 176.620 174.090 0.152 0.000 1.288 45 c CA 0.755 57.228 56.329 0.240 0.000 1.722 45 c CB -1.546 41.222 42.510 0.431 0.000 2.017 45 c HN 0.671 nan 8.230 nan 0.000 0.488 46 F N 1.978 121.864 119.950 -0.108 0.000 2.069 46 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 46 F C 2.217 177.868 175.800 -0.249 0.000 1.113 46 F CA 1.979 59.717 58.000 -0.436 0.000 1.214 46 F CB -0.658 37.910 39.000 -0.720 0.000 0.978 46 F HN 0.038 nan 8.300 nan 0.000 0.474 47 V N 0.519 120.308 119.914 -0.209 0.000 2.407 47 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 47 V C 2.580 178.491 176.094 -0.305 0.000 1.055 47 V CA 2.322 64.455 62.300 -0.278 0.000 1.049 47 V CB -1.156 30.600 31.823 -0.110 0.000 0.662 47 V HN 0.559 nan 8.190 nan 0.000 0.455 48 H N -0.029 118.834 119.070 -0.346 0.000 2.357 48 H HA -0.159 4.396 4.556 -0.002 0.000 0.301 48 H C 2.108 177.121 175.328 -0.525 0.000 1.082 48 H CA 1.817 57.602 56.048 -0.438 0.000 1.342 48 H CB 0.148 29.669 29.762 -0.402 0.000 1.389 48 H HN 0.385 nan 8.280 nan 0.000 0.511 49 D N 0.076 120.241 120.400 -0.392 0.000 2.117 49 D HA -0.126 4.512 4.640 -0.002 0.000 0.197 49 D C 2.444 178.511 176.300 -0.388 0.000 0.987 49 D CA 0.938 54.722 54.000 -0.359 0.000 0.829 49 D CB -0.648 40.087 40.800 -0.110 0.000 0.961 49 D HN 0.344 nan 8.370 nan 0.000 0.460 50 c N -0.048 118.256 118.600 -0.494 0.000 2.419 50 c HA -0.109 4.460 4.570 -0.002 0.000 0.281 50 c C 2.991 176.901 174.090 -0.300 0.000 1.336 50 c CA -0.046 56.026 56.329 -0.428 0.000 1.770 50 c CB -0.975 41.202 42.510 -0.554 0.000 1.929 50 c HN 0.484 nan 8.230 nan 0.000 0.509 51 c N -0.232 118.156 118.600 -0.354 0.000 2.453 51 c HA -0.097 4.472 4.570 -0.002 0.000 0.277 51 c C 2.607 176.615 174.090 -0.137 0.000 1.262 51 c CA 0.907 57.074 56.329 -0.271 0.000 1.718 51 c CB -1.352 40.948 42.510 -0.350 0.000 2.031 51 c HN 0.655 nan 8.230 nan 0.000 0.480 52 Y N 1.053 121.147 120.300 -0.344 0.000 2.352 52 Y HA 0.068 4.616 4.550 -0.003 0.000 0.292 52 Y C 2.663 178.452 175.900 -0.186 0.000 1.136 52 Y CA 1.110 59.049 58.100 -0.268 0.000 1.227 52 Y CB -1.547 36.743 38.460 -0.283 0.000 0.991 52 Y HN 0.428 nan 8.280 nan 0.000 0.545 53 G N -0.309 108.473 108.800 -0.030 0.000 2.509 53 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 53 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 53 G C 1.473 176.338 174.900 -0.057 0.000 1.124 53 G CA 0.579 45.646 45.100 -0.055 0.000 0.776 53 G HN 0.287 nan 8.290 nan 0.000 0.547 54 N N 0.071 118.733 118.700 -0.062 0.000 2.398 54 N HA 0.108 4.846 4.740 -0.002 0.000 0.188 54 N C 0.356 175.837 175.510 -0.049 0.000 1.122 54 N CA 0.219 53.234 53.050 -0.058 0.000 0.866 54 N CB 0.365 38.812 38.487 -0.067 0.000 0.970 54 N HN 0.265 nan 8.380 nan 0.000 0.462 55 L N 1.345 122.540 121.223 -0.047 0.000 2.581 55 L HA 0.415 4.754 4.340 -0.002 0.000 0.241 55 L C -2.297 174.538 176.870 -0.058 0.000 1.265 55 L CA -1.521 53.286 54.840 -0.055 0.000 0.954 55 L CB 1.078 43.095 42.059 -0.070 0.000 1.269 55 L HN -0.321 nan 8.230 nan 0.000 0.475 68 P HA -0.237 nan 4.420 nan 0.000 0.218 68 P C 1.350 178.483 177.300 -0.277 0.000 1.165 68 P CA 1.717 64.479 63.100 -0.564 0.000 0.922 68 P CB 0.414 31.312 31.700 -1.336 0.000 0.794 69 K N -0.743 119.552 120.400 -0.175 0.000 2.103 69 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 69 K C 2.084 178.684 176.600 -0.001 0.000 1.048 69 K CA 1.998 58.275 56.287 -0.016 0.000 0.930 69 K CB -0.383 32.131 32.500 0.024 0.000 0.716 69 K HN 0.303 nan 8.250 nan 0.000 0.444 70 S N -0.514 115.170 115.700 -0.027 0.000 2.526 70 S HA 0.015 4.484 4.470 -0.002 0.000 0.220 70 S C 0.223 174.813 174.600 -0.017 0.000 1.017 70 S CA -0.450 57.742 58.200 -0.013 0.000 0.930 70 S CB 0.292 63.487 63.200 -0.008 0.000 0.856 70 S HN 0.044 nan 8.310 nan 0.000 0.497 71 D N 2.690 123.076 120.400 -0.023 0.000 2.325 71 D HA 0.244 4.883 4.640 -0.002 0.000 0.251 71 D C -0.253 176.054 176.300 0.011 0.000 1.196 71 D CA -0.155 53.844 54.000 -0.002 0.000 0.866 71 D CB 0.649 41.449 40.800 -0.000 0.000 1.101 71 D HN 0.231 nan 8.370 nan 0.000 0.476 72 R N 3.063 123.558 120.500 -0.008 0.000 2.441 72 R HA 0.314 4.653 4.340 -0.002 0.000 0.284 72 R C -0.426 175.891 176.300 0.028 0.000 1.070 72 R CA -0.471 55.591 56.100 -0.064 0.000 1.047 72 R CB 0.770 31.035 30.300 -0.058 0.000 1.016 72 R HN 0.489 nan 8.270 nan 0.000 0.477 73 Y N -1.092 119.251 120.300 0.071 0.000 2.633 73 Y HA 0.574 5.126 4.550 0.002 0.000 0.339 73 Y C -0.844 175.125 175.900 0.116 0.000 1.045 73 Y CA -1.520 56.628 58.100 0.079 0.000 1.098 73 Y CB 1.183 39.691 38.460 0.080 0.000 1.296 73 Y HN 0.125 nan 8.280 nan 0.000 0.494 74 K N 1.771 122.403 120.400 0.387 0.000 2.292 74 K HA 0.389 4.708 4.320 -0.002 0.000 0.257 74 K C -1.731 175.085 176.600 0.359 0.000 0.940 74 K CA -0.662 55.776 56.287 0.251 0.000 0.811 74 K CB 2.275 34.842 32.500 0.111 0.000 1.120 74 K HN 0.946 nan 8.250 nan 0.000 0.428 75 Y N -0.352 120.067 120.300 0.198 0.000 2.581 75 Y HA 0.606 5.157 4.550 0.001 0.000 0.345 75 Y C -0.864 175.096 175.900 0.099 0.000 1.036 75 Y CA -1.222 56.972 58.100 0.156 0.000 1.042 75 Y CB 1.569 40.158 38.460 0.215 0.000 1.289 75 Y HN 0.553 nan 8.280 nan 0.000 0.471 76 K N 1.275 121.771 120.400 0.160 0.000 2.409 76 K HA 0.718 5.037 4.320 -0.002 0.000 0.252 76 K C -1.257 175.440 176.600 0.162 0.000 1.036 76 K CA -1.334 54.978 56.287 0.042 0.000 0.871 76 K CB 2.161 34.675 32.500 0.024 0.000 1.374 76 K HN 0.652 nan 8.250 nan 0.000 0.459 77 R N 1.006 121.562 120.500 0.093 0.000 2.437 77 R HA 0.361 4.700 4.340 -0.002 0.000 0.310 77 R C -1.163 175.174 176.300 0.061 0.000 0.955 77 R CA -0.895 55.268 56.100 0.104 0.000 0.851 77 R CB 1.925 32.284 30.300 0.097 0.000 1.161 77 R HN 0.444 nan 8.270 nan 0.000 0.446 78 V N 5.016 124.964 119.914 0.057 0.000 2.259 78 V HA 0.095 4.214 4.120 -0.002 0.000 0.267 78 V C -0.020 176.094 176.094 0.033 0.000 1.051 78 V CA -0.767 61.555 62.300 0.038 0.000 0.830 78 V CB 0.347 32.190 31.823 0.033 0.000 1.080 78 V HN 0.766 nan 8.190 nan 0.000 0.467 79 N N 4.464 123.181 118.700 0.030 0.000 2.714 79 N HA -0.220 4.519 4.740 -0.002 0.000 0.253 79 N C 1.212 176.740 175.510 0.030 0.000 1.024 79 N CA 1.499 54.564 53.050 0.026 0.000 0.726 79 N CB -1.057 37.442 38.487 0.020 0.000 0.908 79 N HN 1.266 nan 8.380 nan 0.000 0.542 80 G N -2.273 106.551 108.800 0.041 0.000 2.284 80 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.230 80 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.230 80 G C 0.264 175.192 174.900 0.047 0.000 1.021 80 G CA 0.571 45.697 45.100 0.043 0.000 0.619 80 G HN 1.230 nan 8.290 nan 0.000 0.510 81 A N 0.540 123.387 122.820 0.045 0.000 2.388 81 A HA 0.702 5.021 4.320 -0.002 0.000 0.257 81 A C 0.376 178.003 177.584 0.071 0.000 1.095 81 A CA -0.089 51.974 52.037 0.043 0.000 0.791 81 A CB 0.265 19.285 19.000 0.033 0.000 1.029 81 A HN 0.746 nan 8.150 nan 0.000 0.489 82 I N 2.518 123.126 120.570 0.062 0.000 2.325 82 I HA 0.262 4.431 4.170 -0.002 0.000 0.291 82 I C -0.668 175.501 176.117 0.086 0.000 1.019 82 I CA -0.289 61.070 61.300 0.098 0.000 1.302 82 I CB 1.392 39.397 38.000 0.009 0.000 1.401 82 I HN 0.239 nan 8.210 nan 0.000 0.485 83 V N 6.477 126.478 119.914 0.145 0.000 2.376 83 V HA 0.204 4.323 4.120 -0.002 0.000 0.287 83 V C -0.074 176.104 176.094 0.140 0.000 1.015 83 V CA -0.617 61.744 62.300 0.102 0.000 0.834 83 V CB 1.439 33.309 31.823 0.079 0.000 1.001 83 V HN 0.825 nan 8.190 nan 0.000 0.428 84 c N 4.669 123.316 118.600 0.078 0.000 2.632 84 c HA 0.293 4.862 4.570 -0.002 0.000 0.415 84 c C 0.870 174.999 174.090 0.066 0.000 1.332 84 c CA -0.375 55.994 56.329 0.066 0.000 1.874 84 c CB -0.543 41.934 42.510 -0.055 0.000 2.596 84 c HN 0.826 nan 8.230 nan 0.000 0.590 85 E N 1.185 121.445 120.200 0.101 0.000 2.283 85 E HA 0.298 4.647 4.350 -0.002 0.000 0.271 85 E C 0.075 176.705 176.600 0.051 0.000 1.031 85 E CA -0.475 55.969 56.400 0.072 0.000 0.868 85 E CB 0.839 30.588 29.700 0.083 0.000 1.094 85 E HN 0.544 nan 8.360 nan 0.000 0.401 89 T N -1.040 113.529 114.554 0.025 0.000 2.813 89 T HA 0.395 4.744 4.350 -0.002 0.000 0.297 89 T C 1.865 176.566 174.700 0.001 0.000 1.036 89 T CA 1.037 63.143 62.100 0.011 0.000 1.044 89 T CB 1.321 70.196 68.868 0.010 0.000 0.993 89 T HN 1.658 nan 8.240 nan 0.000 0.535 90 S N -0.411 115.284 115.700 -0.008 0.000 2.447 90 S HA -0.103 4.366 4.470 -0.002 0.000 0.233 90 S C 2.009 176.593 174.600 -0.027 0.000 1.006 90 S CA 0.609 58.798 58.200 -0.019 0.000 0.957 90 S CB -1.125 62.063 63.200 -0.020 0.000 0.773 90 S HN 0.774 nan 8.310 nan 0.000 0.507 91 c N 1.524 120.110 118.600 -0.024 0.000 2.466 91 c HA 0.135 4.704 4.570 -0.002 0.000 0.278 91 c C 2.783 176.855 174.090 -0.031 0.000 1.288 91 c CA 0.786 57.094 56.329 -0.035 0.000 1.722 91 c CB -1.176 41.314 42.510 -0.034 0.000 2.017 91 c HN 0.689 nan 8.230 nan 0.000 0.488 92 E N 0.918 121.119 120.200 0.002 0.000 2.110 92 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 92 E C 1.758 178.328 176.600 -0.049 0.000 0.988 92 E CA 1.159 57.583 56.400 0.041 0.000 0.804 92 E CB -0.092 29.666 29.700 0.095 0.000 0.745 92 E HN 0.579 nan 8.360 nan 0.000 0.458 93 N N 0.523 119.190 118.700 -0.054 0.000 2.106 93 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 93 N C 1.614 177.046 175.510 -0.130 0.000 1.029 93 N CA 1.055 54.051 53.050 -0.089 0.000 0.848 93 N CB -0.144 38.312 38.487 -0.052 0.000 1.007 93 N HN 0.099 nan 8.380 nan 0.000 0.423 94 R N 0.022 120.462 120.500 -0.099 0.000 2.115 94 R HA 0.126 4.465 4.340 -0.002 0.000 0.226 94 R C 2.049 178.282 176.300 -0.113 0.000 1.100 94 R CA 0.538 56.580 56.100 -0.097 0.000 0.980 94 R CB -0.213 30.046 30.300 -0.070 0.000 0.875 94 R HN 0.180 nan 8.270 nan 0.000 0.445 95 I N 0.032 120.525 120.570 -0.128 0.000 2.202 95 I HA -0.345 3.824 4.170 -0.002 0.000 0.242 95 I C 2.614 178.596 176.117 -0.225 0.000 1.091 95 I CA 1.147 62.385 61.300 -0.103 0.000 1.368 95 I CB -0.334 37.635 38.000 -0.053 0.000 1.058 95 I HN 0.282 nan 8.210 nan 0.000 0.410 96 c N 0.872 119.109 118.600 -0.606 0.000 2.401 96 c HA -0.201 4.368 4.570 -0.002 0.000 0.276 96 c C 2.854 176.700 174.090 -0.407 0.000 1.233 96 c CA 1.271 57.005 56.329 -0.991 0.000 1.753 96 c CB -0.998 40.865 42.510 -1.079 0.000 2.029 96 c HN 0.456 nan 8.230 nan 0.000 0.478 97 E N -0.288 119.761 120.200 -0.251 0.000 2.077 97 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 97 E C 2.288 178.821 176.600 -0.112 0.000 0.989 97 E CA 1.530 57.840 56.400 -0.150 0.000 0.800 97 E CB -0.733 28.898 29.700 -0.114 0.000 0.746 97 E HN 0.762 nan 8.360 nan 0.000 0.452 98 c N 1.326 119.873 118.600 -0.089 0.000 2.425 98 c HA -0.132 4.437 4.570 -0.002 0.000 0.277 98 c C 2.137 176.228 174.090 0.001 0.000 1.280 98 c CA 0.726 57.018 56.329 -0.062 0.000 1.744 98 c CB -0.704 41.783 42.510 -0.038 0.000 1.989 98 c HN 0.382 nan 8.230 nan 0.000 0.491 99 D N 0.293 120.694 120.400 0.000 0.000 2.183 99 D HA -0.077 4.562 4.640 -0.002 0.000 0.205 99 D C 2.124 178.444 176.300 0.032 0.000 0.962 99 D CA 0.741 54.733 54.000 -0.014 0.000 0.849 99 D CB -0.518 40.331 40.800 0.083 0.000 0.978 99 D HN 0.496 nan 8.370 nan 0.000 0.488 100 K N 1.028 121.401 120.400 -0.046 0.000 2.074 100 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 100 K C 1.947 178.502 176.600 -0.075 0.000 1.048 100 K CA 1.472 57.714 56.287 -0.074 0.000 0.926 100 K CB -0.032 32.407 32.500 -0.103 0.000 0.713 100 K HN 0.036 nan 8.250 nan 0.000 0.444 101 A N 1.041 123.807 122.820 -0.090 0.000 1.858 101 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 101 A C 2.380 179.842 177.584 -0.204 0.000 1.190 101 A CA 1.922 53.886 52.037 -0.121 0.000 0.617 101 A CB -0.975 17.956 19.000 -0.114 0.000 0.827 101 A HN 0.504 nan 8.150 nan 0.000 0.443 102 A N -0.092 122.574 122.820 -0.258 0.000 1.917 102 A HA 0.066 4.385 4.320 -0.002 0.000 0.219 102 A C 2.527 179.720 177.584 -0.652 0.000 1.182 102 A CA 2.490 54.160 52.037 -0.611 0.000 0.633 102 A CB -1.123 17.478 19.000 -0.664 0.000 0.819 102 A HN 1.122 nan 8.150 nan 0.000 0.448 103 A N -0.366 122.357 122.820 -0.162 0.000 1.858 103 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 103 A C 2.106 179.656 177.584 -0.056 0.000 1.190 103 A CA 1.689 53.719 52.037 -0.012 0.000 0.617 103 A CB -0.643 18.370 19.000 0.022 0.000 0.827 103 A HN 0.452 nan 8.150 nan 0.000 0.443 104 I N -0.807 119.711 120.570 -0.088 0.000 2.163 104 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 104 I C 2.703 178.771 176.117 -0.082 0.000 1.085 104 I CA 1.566 62.827 61.300 -0.064 0.000 1.347 104 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 104 I HN 0.559 nan 8.210 nan 0.000 0.408 105 c N 0.362 118.859 118.600 -0.172 0.000 2.413 105 c HA -0.240 4.329 4.570 -0.002 0.000 0.276 105 c C 2.827 176.857 174.090 -0.100 0.000 1.236 105 c CA 0.747 56.969 56.329 -0.179 0.000 1.735 105 c CB -1.190 41.143 42.510 -0.296 0.000 2.031 105 c HN 0.444 nan 8.230 nan 0.000 0.474 106 F N 1.442 121.322 119.950 -0.118 0.000 2.069 106 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 106 F C 2.548 178.311 175.800 -0.062 0.000 1.113 106 F CA 2.057 59.967 58.000 -0.151 0.000 1.214 106 F CB -1.374 37.399 39.000 -0.379 0.000 0.978 106 F HN 0.168 nan 8.300 nan 0.000 0.474 107 R N 0.894 121.473 120.500 0.133 0.000 2.117 107 R HA -0.207 4.132 4.340 -0.002 0.000 0.243 107 R C 2.034 178.373 176.300 0.064 0.000 1.143 107 R CA 1.711 57.857 56.100 0.076 0.000 0.968 107 R CB -0.948 29.375 30.300 0.039 0.000 0.863 107 R HN 0.433 nan 8.270 nan 0.000 0.444 108 Q N -0.540 119.289 119.800 0.048 0.000 2.364 108 Q HA -0.002 4.337 4.340 -0.002 0.000 0.207 108 Q C -0.033 176.001 176.000 0.056 0.000 0.970 108 Q CA 1.152 56.976 55.803 0.036 0.000 0.888 108 Q CB 0.247 28.991 28.738 0.010 0.000 0.951 108 Q HN 0.396 nan 8.270 nan 0.000 0.469 109 N N -0.203 118.552 118.700 0.091 0.000 2.497 109 N HA 0.096 4.835 4.740 -0.002 0.000 0.284 109 N C 0.443 176.044 175.510 0.153 0.000 1.459 109 N CA 0.012 53.127 53.050 0.109 0.000 0.899 109 N CB 0.713 39.265 38.487 0.108 0.000 1.316 109 N HN 0.226 nan 8.380 nan 0.000 0.500 110 L N 0.567 121.870 121.223 0.134 0.000 2.017 110 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 110 L C 1.950 178.903 176.870 0.138 0.000 1.073 110 L CA 1.028 55.950 54.840 0.137 0.000 0.745 110 L CB -0.122 41.980 42.059 0.071 0.000 0.894 110 L HN 0.209 nan 8.230 nan 0.000 0.432 111 N N -0.459 118.301 118.700 0.101 0.000 2.503 111 N HA -0.154 4.585 4.740 -0.002 0.000 0.189 111 N C 1.255 176.833 175.510 0.114 0.000 1.048 111 N CA 1.818 54.922 53.050 0.091 0.000 0.905 111 N CB -0.000 38.525 38.487 0.064 0.000 0.951 111 N HN 0.489 nan 8.380 nan 0.000 0.446 112 T N -4.164 110.476 114.554 0.143 0.000 3.132 112 T HA 0.054 4.403 4.350 -0.002 0.000 0.274 112 T C 0.180 175.009 174.700 0.215 0.000 1.011 112 T CA -0.604 61.587 62.100 0.152 0.000 0.899 112 T CB -0.553 68.387 68.868 0.119 0.000 1.089 112 T HN 0.052 nan 8.240 nan 0.000 0.543 113 Y N 3.136 123.499 120.300 0.106 0.000 2.569 113 Y HA 0.453 5.003 4.550 0.000 0.000 0.332 113 Y C 0.210 176.228 175.900 0.196 0.000 1.120 113 Y CA -0.587 57.584 58.100 0.118 0.000 1.416 113 Y CB 0.363 38.828 38.460 0.009 0.000 1.210 113 Y HN 0.258 nan 8.280 nan 0.000 0.528 114 S N 5.864 121.664 115.700 0.166 0.000 2.478 114 S HA 0.317 4.786 4.470 -0.002 0.000 0.312 114 S C 0.543 175.176 174.600 0.055 0.000 1.094 114 S CA -0.876 57.424 58.200 0.167 0.000 1.081 114 S CB 1.022 64.311 63.200 0.149 0.000 1.007 114 S HN 0.879 nan 8.310 nan 0.000 0.475 115 K N 2.912 123.374 120.400 0.103 0.000 2.360 115 K HA -0.114 4.205 4.320 -0.002 0.000 0.201 115 K C 1.765 178.309 176.600 -0.093 0.000 1.046 115 K CA 1.329 57.657 56.287 0.068 0.000 0.940 115 K CB -0.090 32.465 32.500 0.092 0.000 0.748 115 K HN 0.755 nan 8.250 nan 0.000 0.465 116 K N -0.505 119.751 120.400 -0.240 0.000 2.504 116 K HA -0.105 4.214 4.320 -0.002 0.000 0.195 116 K C 0.631 176.972 176.600 -0.431 0.000 1.036 116 K CA 1.061 57.145 56.287 -0.338 0.000 0.984 116 K CB 0.065 32.311 32.500 -0.423 0.000 0.788 116 K HN 0.081 nan 8.250 nan 0.000 0.488 117 Y N 0.752 120.864 120.300 -0.314 0.000 2.458 117 Y HA 0.326 4.874 4.550 -0.002 0.000 0.256 117 Y C 0.668 176.276 175.900 -0.487 0.000 1.159 117 Y CA -0.598 57.152 58.100 -0.583 0.000 1.261 117 Y CB 0.134 37.805 38.460 -1.316 0.000 1.119 117 Y HN -0.014 nan 8.280 nan 0.000 0.524 118 M N 0.363 119.864 119.600 -0.164 0.000 2.228 118 M HA 0.095 4.574 4.480 -0.002 0.000 0.351 118 M C 0.440 176.764 176.300 0.039 0.000 1.233 118 M CA 0.349 55.644 55.300 -0.008 0.000 1.129 118 M CB 0.394 33.030 32.600 0.061 0.000 1.604 118 M HN 0.280 nan 8.290 nan 0.000 0.457 119 L N 3.037 124.297 121.223 0.062 0.000 3.843 119 L HA -0.291 4.048 4.340 -0.002 0.000 0.411 119 L C -0.633 176.267 176.870 0.050 0.000 1.205 119 L CA 0.027 54.891 54.840 0.040 0.000 0.945 119 L CB -2.122 39.943 42.059 0.009 0.000 1.929 119 L HN 0.593 nan 8.230 nan 0.000 0.934 120 Y N 3.228 123.495 120.300 -0.055 0.000 2.721 120 Y HA 0.130 4.678 4.550 -0.002 0.000 0.329 120 Y C -0.934 174.942 175.900 -0.040 0.000 1.211 120 Y CA -1.681 56.388 58.100 -0.052 0.000 1.512 120 Y CB 0.391 38.825 38.460 -0.043 0.000 1.249 120 Y HN 0.037 nan 8.280 nan 0.000 0.549 121 P HA -0.028 nan 4.420 nan 0.000 0.271 121 P C -0.172 177.036 177.300 -0.154 0.000 1.216 121 P CA -0.207 62.779 63.100 -0.190 0.000 0.776 121 P CB 0.904 32.569 31.700 -0.058 0.000 0.881 125 L N 1.302 121.924 121.223 -1.001 0.000 2.622 125 L HA 0.077 4.416 4.340 -0.002 0.000 0.233 125 L C 0.050 176.837 176.870 -0.139 0.000 1.156 125 L CA 0.532 54.955 54.840 -0.695 0.000 0.866 125 L CB -0.399 41.166 42.059 -0.823 0.000 0.980 125 L HN 0.373 nan 8.230 nan 0.000 0.448 126 c N 1.495 120.064 118.600 -0.051 0.000 2.503 126 c HA 0.301 4.870 4.570 -0.002 0.000 0.356 126 c C 0.276 174.390 174.090 0.040 0.000 1.168 126 c CA -0.860 55.494 56.329 0.043 0.000 1.655 126 c CB -1.169 41.383 42.510 0.071 0.000 1.660 126 c HN 0.273 nan 8.230 nan 0.000 0.484 127 K N 0.816 121.236 120.400 0.033 0.000 2.378 127 K HA 0.948 5.267 4.320 -0.002 0.000 0.252 127 K C -0.283 176.341 176.600 0.040 0.000 0.931 127 K CA -0.336 55.978 56.287 0.045 0.000 0.794 127 K CB 1.657 34.188 32.500 0.050 0.000 1.181 127 K HN 0.508 nan 8.250 nan 0.000 0.425 128 G N 0.472 109.301 108.800 0.047 0.000 2.321 128 G HA2 0.292 4.251 3.960 -0.002 0.000 0.298 128 G HA3 0.292 4.251 3.960 -0.002 0.000 0.298 128 G C -1.837 173.091 174.900 0.046 0.000 1.385 128 G CA -0.791 44.331 45.100 0.036 0.000 0.856 128 G HN 0.429 nan 8.290 nan 0.000 0.584 129 E N 0.111 120.326 120.200 0.025 0.000 2.158 129 E HA 0.682 5.031 4.350 -0.002 0.000 0.271 129 E C -1.081 175.520 176.600 0.002 0.000 0.911 129 E CA -0.573 55.845 56.400 0.031 0.000 0.767 129 E CB 1.640 31.354 29.700 0.024 0.000 1.120 129 E HN 0.422 nan 8.360 nan 0.000 0.405 130 L N 3.621 124.864 121.223 0.033 0.000 2.596 130 L HA 0.337 4.676 4.340 -0.002 0.000 0.265 130 L C -0.239 176.722 176.870 0.152 0.000 0.962 130 L CA -0.425 54.404 54.840 -0.017 0.000 0.891 130 L CB 1.950 43.820 42.059 -0.316 0.000 1.248 130 L HN 0.321 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.689 118.600 0.149 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.361 56.329 0.054 0.000 1.963 133 c CB 0.000 42.438 42.510 -0.120 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568