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 3aec_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.596 174.600 -0.007 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 35 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 36 S N 3.947 119.643 115.700 -0.008 0.000 2.707 36 S HA 0.475 4.945 4.470 -0.000 0.000 0.312 36 S C -0.727 173.870 174.600 -0.006 0.000 1.116 36 S CA -0.791 57.406 58.200 -0.005 0.000 1.078 36 S CB 0.221 63.419 63.200 -0.003 0.000 0.997 36 S HN 0.709 nan 8.310 nan 0.000 0.477 37 K N 3.333 123.731 120.400 -0.003 0.000 2.273 37 K HA 0.641 4.960 4.320 -0.000 0.000 0.287 37 K C 0.604 177.207 176.600 0.005 0.000 1.089 37 K CA -0.541 55.744 56.287 -0.003 0.000 0.909 37 K CB 1.149 33.647 32.500 -0.003 0.000 1.123 37 K HN 0.393 nan 8.250 nan 0.000 0.473 38 A N 3.284 126.104 122.820 0.001 0.000 1.999 38 A HA 0.219 4.538 4.320 -0.000 0.000 0.200 38 A C 2.041 179.631 177.584 0.009 0.000 1.363 38 A CA 0.492 52.531 52.037 0.003 0.000 0.844 38 A CB -0.192 18.802 19.000 -0.009 0.000 0.954 38 A HN 0.749 nan 8.150 nan 0.000 0.481 39 A N -0.443 122.378 122.820 0.001 0.000 2.066 39 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 39 A C 2.285 179.908 177.584 0.066 0.000 1.157 39 A CA 1.848 53.897 52.037 0.021 0.000 0.670 39 A CB -0.575 18.420 19.000 -0.008 0.000 0.804 39 A HN 0.512 nan 8.150 nan 0.000 0.453 40 S N -0.340 115.382 115.700 0.037 0.000 2.371 40 S HA -0.041 4.428 4.470 -0.000 0.000 0.224 40 S C 1.863 176.529 174.600 0.109 0.000 1.029 40 S CA 1.202 59.430 58.200 0.047 0.000 0.978 40 S CB -0.403 62.800 63.200 0.005 0.000 0.833 40 S HN 0.514 nan 8.310 nan 0.000 0.466 41 L N 0.687 121.955 121.223 0.075 0.000 2.156 41 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 41 L C 2.661 179.542 176.870 0.019 0.000 1.095 41 L CA 1.435 56.311 54.840 0.060 0.000 0.770 41 L CB -0.695 41.392 42.059 0.046 0.000 0.914 41 L HN 0.512 nan 8.230 nan 0.000 0.439 42 H N -1.049 117.959 119.070 -0.103 0.000 2.423 42 H HA -0.246 4.310 4.556 -0.000 0.000 0.297 42 H C 2.053 177.221 175.328 -0.267 0.000 1.075 42 H CA 1.774 57.648 56.048 -0.292 0.000 1.342 42 H CB 0.084 29.684 29.762 -0.270 0.000 1.395 42 H HN 0.478 nan 8.280 nan 0.000 0.530 43 W N 1.590 122.734 121.300 -0.259 0.000 2.443 43 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 43 W C 2.280 178.684 176.519 -0.192 0.000 1.202 43 W CA 1.893 59.095 57.345 -0.238 0.000 1.312 43 W CB -0.144 29.247 29.460 -0.115 0.000 1.120 43 W HN -0.005 nan 8.180 nan 0.000 0.536 44 T N -0.544 114.091 114.554 0.135 0.000 2.770 44 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 44 T C 1.897 176.529 174.700 -0.113 0.000 1.039 44 T CA 1.595 63.717 62.100 0.038 0.000 1.142 44 T CB -1.193 67.763 68.868 0.148 0.000 0.868 44 T HN 0.305 nan 8.240 nan 0.000 0.435 45 G N 0.833 109.560 108.800 -0.121 0.000 2.448 45 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 45 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 45 G C 1.383 176.247 174.900 -0.060 0.000 1.127 45 G CA 0.849 45.903 45.100 -0.076 0.000 0.766 45 G HN 0.568 nan 8.290 nan 0.000 0.552 46 E N -0.278 119.720 120.200 -0.336 0.000 2.072 46 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 46 E C 2.640 179.177 176.600 -0.104 0.000 0.982 46 E CA 0.384 56.672 56.400 -0.186 0.000 0.803 46 E CB 0.053 29.458 29.700 -0.492 0.000 0.755 46 E HN 0.099 nan 8.360 nan 0.000 0.453 47 R N -0.077 120.246 120.500 -0.296 0.000 2.148 47 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 47 R C 2.089 178.319 176.300 -0.117 0.000 1.088 47 R CA 0.511 56.445 56.100 -0.276 0.000 0.985 47 R CB -0.479 29.520 30.300 -0.501 0.000 0.880 47 R HN 0.116 nan 8.270 nan 0.000 0.451 48 V N -0.418 119.459 119.914 -0.062 0.000 2.548 48 V HA -0.134 3.985 4.120 -0.000 0.000 0.249 48 V C 2.098 178.208 176.094 0.027 0.000 1.055 48 V CA 1.217 63.514 62.300 -0.005 0.000 1.065 48 V CB -0.226 31.610 31.823 0.021 0.000 0.681 48 V HN 0.032 nan 8.190 nan 0.000 0.462 49 V N -0.503 119.459 119.914 0.080 0.000 2.453 49 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 49 V C 2.527 178.642 176.094 0.034 0.000 1.048 49 V CA 2.011 64.370 62.300 0.098 0.000 1.049 49 V CB -0.347 31.603 31.823 0.212 0.000 0.672 49 V HN 0.532 nan 8.190 nan 0.000 0.457 50 S N 0.721 116.437 115.700 0.025 0.000 2.356 50 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 50 S C 2.067 176.616 174.600 -0.085 0.000 1.032 50 S CA 1.758 59.915 58.200 -0.071 0.000 1.005 50 S CB -0.254 62.924 63.200 -0.037 0.000 0.867 50 S HN 0.602 nan 8.310 nan 0.000 0.449 51 V N -0.035 119.847 119.914 -0.053 0.000 2.667 51 V HA 0.043 4.163 4.120 -0.000 0.000 0.252 51 V C 2.015 178.089 176.094 -0.034 0.000 1.065 51 V CA 1.100 63.374 62.300 -0.043 0.000 1.083 51 V CB -0.770 31.034 31.823 -0.031 0.000 0.692 51 V HN 0.329 nan 8.190 nan 0.000 0.468 52 L N -0.516 120.691 121.223 -0.026 0.000 2.109 52 L HA 0.121 4.460 4.340 -0.000 0.000 0.207 52 L C 2.223 179.074 176.870 -0.031 0.000 1.086 52 L CA 1.752 56.582 54.840 -0.017 0.000 0.760 52 L CB -0.393 41.666 42.059 -0.000 0.000 0.910 52 L HN 0.353 nan 8.230 nan 0.000 0.437 53 L N -1.284 119.902 121.223 -0.061 0.000 2.156 53 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 53 L C 2.126 178.947 176.870 -0.083 0.000 1.095 53 L CA 1.279 56.067 54.840 -0.087 0.000 0.770 53 L CB -0.435 41.522 42.059 -0.170 0.000 0.914 53 L HN 0.317 nan 8.230 nan 0.000 0.439 54 L N -0.773 120.401 121.223 -0.080 0.000 2.156 54 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 54 L C 2.048 178.894 176.870 -0.039 0.000 1.095 54 L CA 1.744 56.547 54.840 -0.063 0.000 0.770 54 L CB -0.852 41.172 42.059 -0.058 0.000 0.914 54 L HN 0.240 nan 8.230 nan 0.000 0.439 55 G N -1.654 107.128 108.800 -0.030 0.000 3.141 55 G HA2 0.054 4.014 3.960 -0.000 0.000 0.218 55 G HA3 0.054 4.014 3.960 -0.000 0.000 0.218 55 G C 1.295 176.190 174.900 -0.009 0.000 1.170 55 G CA 0.103 45.194 45.100 -0.015 0.000 0.769 55 G HN 0.385 nan 8.290 nan 0.000 0.546 56 L N -0.492 120.721 121.223 -0.015 0.000 2.425 56 L HA 0.315 4.655 4.340 -0.000 0.000 0.215 56 L C 2.558 179.425 176.870 -0.005 0.000 1.065 56 L CA 0.107 54.943 54.840 -0.007 0.000 0.842 56 L CB 0.005 42.059 42.059 -0.008 0.000 1.033 56 L HN 0.131 nan 8.230 nan 0.000 0.474 57 L N 0.627 121.839 121.223 -0.019 0.000 2.046 57 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 57 L C -0.207 176.665 176.870 0.002 0.000 1.077 57 L CA 1.232 56.058 54.840 -0.022 0.000 0.747 57 L CB -1.846 40.185 42.059 -0.047 0.000 0.896 57 L HN 0.269 nan 8.230 nan 0.000 0.432 58 P HA -0.069 nan 4.420 nan 0.000 0.222 58 P C 1.342 178.692 177.300 0.084 0.000 1.153 58 P CA 1.426 64.554 63.100 0.047 0.000 0.798 58 P CB 0.164 31.877 31.700 0.020 0.000 0.796 59 A N 0.616 123.462 122.820 0.043 0.000 1.968 59 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 59 A C 2.412 180.012 177.584 0.026 0.000 1.169 59 A CA 1.623 53.678 52.037 0.031 0.000 0.638 59 A CB -1.288 17.722 19.000 0.017 0.000 0.812 59 A HN 0.221 nan 8.150 nan 0.000 0.446 60 A N -1.618 121.221 122.820 0.032 0.000 1.968 60 A HA 0.018 4.337 4.320 -0.000 0.000 0.217 60 A C 2.061 179.663 177.584 0.029 0.000 1.169 60 A CA 1.417 53.465 52.037 0.018 0.000 0.638 60 A CB -0.639 18.367 19.000 0.009 0.000 0.812 60 A HN 0.709 nan 8.150 nan 0.000 0.446 61 Y N 0.341 120.604 120.300 -0.062 0.000 2.184 61 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 61 Y C 1.806 177.676 175.900 -0.049 0.000 1.129 61 Y CA 1.739 59.796 58.100 -0.070 0.000 1.144 61 Y CB -0.231 38.181 38.460 -0.081 0.000 0.995 61 Y HN 0.174 nan 8.280 nan 0.000 0.513 62 L N -0.107 121.066 121.223 -0.084 0.000 2.179 62 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 62 L C 0.339 177.126 176.870 -0.139 0.000 1.096 62 L CA 1.279 56.024 54.840 -0.159 0.000 0.779 62 L CB -0.242 41.818 42.059 0.002 0.000 0.922 62 L HN 0.179 nan 8.230 nan 0.000 0.443 63 N N -0.046 118.605 118.700 -0.082 0.000 2.762 63 N HA 0.222 4.962 4.740 -0.000 0.000 0.252 63 N C -2.709 172.770 175.510 -0.052 0.000 1.269 63 N CA -1.395 51.617 53.050 -0.063 0.000 0.799 63 N CB 1.283 39.750 38.487 -0.033 0.000 1.173 63 N HN -0.177 nan 8.380 nan 0.000 0.516 64 P HA 0.288 nan 4.420 nan 0.000 0.291 64 P C -0.564 176.711 177.300 -0.041 0.000 1.340 64 P CA -0.445 62.623 63.100 -0.054 0.000 0.799 64 P CB 0.337 31.993 31.700 -0.073 0.000 0.917 65 C N 0.080 119.365 119.300 -0.025 0.000 3.340 65 C HA 0.553 5.013 4.460 -0.000 0.000 0.333 65 C C 1.982 176.971 174.990 -0.002 0.000 1.464 65 C CA -0.369 58.640 59.018 -0.015 0.000 1.337 65 C CB 1.136 28.873 27.740 -0.005 0.000 1.740 65 C HN 0.403 nan 8.230 nan 0.000 0.450 66 S N -0.031 115.679 115.700 0.017 0.000 2.402 66 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 66 S C 1.948 176.646 174.600 0.163 0.000 1.021 66 S CA 1.881 60.117 58.200 0.059 0.000 0.974 66 S CB -0.596 62.655 63.200 0.086 0.000 0.800 66 S HN 1.316 nan 8.310 nan 0.000 0.484 67 A N 0.629 123.525 122.820 0.127 0.000 1.969 67 A HA 0.045 4.364 4.320 -0.000 0.000 0.218 67 A C 2.050 179.711 177.584 0.128 0.000 1.169 67 A CA 1.567 53.690 52.037 0.144 0.000 0.635 67 A CB -0.531 18.513 19.000 0.074 0.000 0.810 67 A HN 0.585 nan 8.150 nan 0.000 0.445 68 M N -0.301 119.343 119.600 0.073 0.000 2.349 68 M HA -0.016 4.464 4.480 -0.000 0.000 0.266 68 M C 0.983 177.306 176.300 0.038 0.000 1.076 68 M CA 1.248 56.577 55.300 0.048 0.000 1.126 68 M CB -0.236 32.375 32.600 0.018 0.000 1.392 68 M HN 0.309 nan 8.290 nan 0.000 0.440 69 D N -1.004 119.400 120.400 0.007 0.000 2.117 69 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 69 D C 1.750 177.981 176.300 -0.114 0.000 0.982 69 D CA 1.560 55.503 54.000 -0.095 0.000 0.828 69 D CB -0.299 40.367 40.800 -0.223 0.000 0.967 69 D HN 0.436 nan 8.370 nan 0.000 0.464 70 Y N 1.324 121.649 120.300 0.042 0.000 2.263 70 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 70 Y C 2.783 178.741 175.900 0.097 0.000 1.130 70 Y CA 1.201 59.338 58.100 0.061 0.000 1.179 70 Y CB -0.277 38.212 38.460 0.050 0.000 0.998 70 Y HN -0.026 nan 8.280 nan 0.000 0.532 71 S N -0.174 115.653 115.700 0.212 0.000 2.383 71 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 71 S C 1.939 176.599 174.600 0.101 0.000 1.026 71 S CA 1.155 59.438 58.200 0.138 0.000 0.981 71 S CB -0.845 62.411 63.200 0.094 0.000 0.818 71 S HN 0.373 nan 8.310 nan 0.000 0.472 72 L N 2.026 123.295 121.223 0.077 0.000 2.044 72 L HA 0.239 4.579 4.340 -0.000 0.000 0.205 72 L C 2.742 179.655 176.870 0.072 0.000 1.075 72 L CA 1.616 56.485 54.840 0.049 0.000 0.747 72 L CB -1.125 40.947 42.059 0.022 0.000 0.903 72 L HN 0.343 nan 8.230 nan 0.000 0.435 73 A N -0.504 122.373 122.820 0.094 0.000 1.940 73 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 73 A C 2.419 180.174 177.584 0.285 0.000 1.176 73 A CA 1.875 53.998 52.037 0.144 0.000 0.631 73 A CB -1.122 17.924 19.000 0.076 0.000 0.814 73 A HN 0.563 nan 8.150 nan 0.000 0.446 74 A N -0.308 122.705 122.820 0.322 0.000 1.873 74 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 74 A C 2.492 180.078 177.584 0.003 0.000 1.186 74 A CA 1.947 54.103 52.037 0.197 0.000 0.616 74 A CB -0.980 18.117 19.000 0.162 0.000 0.823 74 A HN 1.049 nan 8.150 nan 0.000 0.442 75 A N -1.025 121.812 122.820 0.028 0.000 1.968 75 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 75 A C 2.094 179.688 177.584 0.017 0.000 1.169 75 A CA 1.471 53.505 52.037 -0.005 0.000 0.638 75 A CB -0.461 18.542 19.000 0.004 0.000 0.812 75 A HN 0.478 nan 8.150 nan 0.000 0.446 76 L N 0.165 121.414 121.223 0.043 0.000 2.072 76 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 76 L C 2.751 179.668 176.870 0.078 0.000 1.079 76 L CA 2.437 57.313 54.840 0.060 0.000 0.752 76 L CB -0.404 41.688 42.059 0.055 0.000 0.906 76 L HN 0.556 nan 8.230 nan 0.000 0.436 77 T N -3.597 110.996 114.554 0.065 0.000 3.043 77 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 77 T C 1.920 176.585 174.700 -0.058 0.000 1.094 77 T CA 0.726 62.853 62.100 0.045 0.000 1.127 77 T CB -0.362 68.573 68.868 0.112 0.000 0.905 77 T HN 0.277 nan 8.240 nan 0.000 0.490 78 L N 0.124 121.260 121.223 -0.146 0.000 2.049 78 L HA 0.024 4.364 4.340 -0.000 0.000 0.203 78 L C 2.818 179.531 176.870 -0.263 0.000 1.074 78 L CA 1.781 56.408 54.840 -0.356 0.000 0.749 78 L CB -0.382 41.410 42.059 -0.445 0.000 0.907 78 L HN 0.346 nan 8.230 nan 0.000 0.439 79 H N -0.696 118.294 119.070 -0.134 0.000 2.387 79 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 79 H C 1.927 177.287 175.328 0.054 0.000 1.090 79 H CA 1.814 57.868 56.048 0.010 0.000 1.332 79 H CB -0.225 29.548 29.762 0.018 0.000 1.386 79 H HN 0.346 nan 8.280 nan 0.000 0.516 80 G N -1.184 107.658 108.800 0.069 0.000 2.418 80 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 80 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 80 G C 1.615 176.538 174.900 0.038 0.000 1.158 80 G CA 1.079 46.206 45.100 0.045 0.000 0.771 80 G HN 0.573 nan 8.290 nan 0.000 0.545 81 H N -0.902 118.134 119.070 -0.058 0.000 2.321 81 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 81 H C 2.119 177.500 175.328 0.088 0.000 1.087 81 H CA 1.701 57.729 56.048 -0.034 0.000 1.319 81 H CB -0.189 29.490 29.762 -0.139 0.000 1.379 81 H HN 0.366 nan 8.280 nan 0.000 0.501 82 W N 0.695 121.934 121.300 -0.102 0.000 2.519 82 W HA 0.159 4.819 4.660 -0.000 0.000 0.266 82 W C 2.497 178.901 176.519 -0.192 0.000 1.253 82 W CA 1.070 58.326 57.345 -0.148 0.000 1.274 82 W CB -1.045 28.345 29.460 -0.118 0.000 1.114 82 W HN 0.393 nan 8.180 nan 0.000 0.596 83 G N 0.472 109.251 108.800 -0.035 0.000 2.424 83 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.214 83 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.214 83 G C 1.383 176.268 174.900 -0.025 0.000 1.202 83 G CA 0.974 46.013 45.100 -0.102 0.000 0.793 83 G HN -0.017 nan 8.290 nan 0.000 0.534 84 I N 2.133 122.694 120.570 -0.014 0.000 2.361 84 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 84 I C 3.023 179.137 176.117 -0.005 0.000 1.133 84 I CA 1.245 62.550 61.300 0.008 0.000 1.413 84 I CB -1.599 36.414 38.000 0.021 0.000 1.073 84 I HN 0.238 nan 8.210 nan 0.000 0.424 85 G N 0.496 109.265 108.800 -0.053 0.000 2.475 85 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 85 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 85 G C 1.568 176.475 174.900 0.012 0.000 1.125 85 G CA 0.389 45.463 45.100 -0.042 0.000 0.755 85 G HN 0.363 nan 8.290 nan 0.000 0.565 86 Q N -0.127 119.687 119.800 0.023 0.000 2.212 86 Q HA 0.061 4.401 4.340 -0.000 0.000 0.199 86 Q C 2.947 178.955 176.000 0.013 0.000 0.950 86 Q CA 0.616 56.430 55.803 0.018 0.000 0.863 86 Q CB -0.266 28.479 28.738 0.012 0.000 0.944 86 Q HN 0.442 nan 8.270 nan 0.000 0.465 87 V N 0.399 120.344 119.914 0.051 0.000 2.427 87 V HA -0.165 3.954 4.120 -0.000 0.000 0.248 87 V C 2.427 178.618 176.094 0.161 0.000 1.051 87 V CA 1.074 63.455 62.300 0.136 0.000 1.048 87 V CB -0.534 31.385 31.823 0.160 0.000 0.666 87 V HN 0.058 nan 8.190 nan 0.000 0.456 88 V N 1.133 121.100 119.914 0.089 0.000 2.270 88 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 88 V C 2.794 178.917 176.094 0.048 0.000 1.043 88 V CA 2.607 64.954 62.300 0.077 0.000 1.014 88 V CB -1.124 30.726 31.823 0.044 0.000 0.645 88 V HN 0.800 nan 8.190 nan 0.000 0.447 89 T N -2.354 112.206 114.554 0.010 0.000 2.962 89 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 89 T C 1.345 176.009 174.700 -0.059 0.000 1.088 89 T CA 1.599 63.689 62.100 -0.018 0.000 1.127 89 T CB -0.370 68.484 68.868 -0.023 0.000 0.883 89 T HN 0.422 nan 8.240 nan 0.000 0.493 90 D N 0.018 120.346 120.400 -0.120 0.000 2.183 90 D HA 0.125 4.765 4.640 -0.000 0.000 0.205 90 D C 1.311 177.390 176.300 -0.369 0.000 0.962 90 D CA 0.882 54.698 54.000 -0.307 0.000 0.849 90 D CB -0.062 40.430 40.800 -0.513 0.000 0.978 90 D HN 0.568 nan 8.370 nan 0.000 0.488 91 Y N -0.458 119.846 120.300 0.006 0.000 2.559 91 Y HA 0.205 4.755 4.550 -0.000 0.000 0.279 91 Y C 0.720 176.623 175.900 0.005 0.000 1.117 91 Y CA -0.255 57.848 58.100 0.006 0.000 1.263 91 Y CB 0.518 38.981 38.460 0.006 0.000 1.230 91 Y HN -0.323 nan 8.280 nan 0.000 0.528 92 V N 4.340 124.344 119.914 0.151 0.000 2.377 92 V HA 0.029 4.149 4.120 -0.000 0.000 0.254 92 V C 0.150 176.276 176.094 0.053 0.000 1.060 92 V CA -0.091 62.262 62.300 0.089 0.000 1.068 92 V CB -0.682 31.182 31.823 0.068 0.000 1.113 92 V HN 0.155 nan 8.190 nan 0.000 0.484 93 R N 3.869 124.400 120.500 0.051 0.000 2.265 93 R HA 0.676 5.016 4.340 -0.000 0.000 0.314 93 R C 0.537 176.851 176.300 0.024 0.000 1.053 93 R CA 0.458 56.578 56.100 0.032 0.000 0.931 93 R CB 1.398 31.718 30.300 0.033 0.000 1.024 93 R HN 0.973 nan 8.270 nan 0.000 0.457 94 G N 2.084 110.894 108.800 0.017 0.000 2.347 94 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.477 94 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.477 94 G C -0.471 174.436 174.900 0.011 0.000 1.349 94 G CA -0.646 44.462 45.100 0.013 0.000 1.000 94 G HN 0.423 nan 8.290 nan 0.000 0.605 95 D N -0.315 120.091 120.400 0.010 0.000 2.414 95 D HA 0.192 4.832 4.640 -0.000 0.000 0.237 95 D C 2.700 179.007 176.300 0.011 0.000 0.975 95 D CA 1.334 55.339 54.000 0.008 0.000 0.917 95 D CB -0.139 40.664 40.800 0.006 0.000 1.061 95 D HN 0.663 nan 8.370 nan 0.000 0.480 96 A N 0.799 123.626 122.820 0.011 0.000 1.969 96 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 96 A C 2.281 179.874 177.584 0.015 0.000 1.169 96 A CA 0.790 52.834 52.037 0.012 0.000 0.635 96 A CB -0.597 18.410 19.000 0.011 0.000 0.810 96 A HN 0.143 nan 8.150 nan 0.000 0.445 97 L N -1.428 119.805 121.223 0.016 0.000 2.179 97 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 97 L C 2.702 179.586 176.870 0.024 0.000 1.096 97 L CA 1.257 56.109 54.840 0.020 0.000 0.779 97 L CB -0.214 41.859 42.059 0.022 0.000 0.922 97 L HN 0.425 nan 8.230 nan 0.000 0.443 98 Q N 0.481 120.294 119.800 0.021 0.000 2.119 98 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 98 Q C 2.156 178.171 176.000 0.023 0.000 0.972 98 Q CA 1.587 57.402 55.803 0.021 0.000 0.847 98 Q CB -0.004 28.743 28.738 0.014 0.000 0.903 98 Q HN 0.221 nan 8.270 nan 0.000 0.433 99 K N -0.738 119.675 120.400 0.022 0.000 2.002 99 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 99 K C 1.879 178.498 176.600 0.031 0.000 1.048 99 K CA 1.316 57.618 56.287 0.026 0.000 0.930 99 K CB -0.302 32.210 32.500 0.021 0.000 0.714 99 K HN 0.252 nan 8.250 nan 0.000 0.438 100 A N 0.912 123.749 122.820 0.028 0.000 1.930 100 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 100 A C 2.243 179.847 177.584 0.035 0.000 1.175 100 A CA 1.778 53.833 52.037 0.029 0.000 0.627 100 A CB -0.568 18.446 19.000 0.022 0.000 0.815 100 A HN 0.495 nan 8.150 nan 0.000 0.443 101 A N -0.875 121.967 122.820 0.036 0.000 1.968 101 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 101 A C 2.089 179.704 177.584 0.052 0.000 1.169 101 A CA 1.467 53.529 52.037 0.041 0.000 0.638 101 A CB -0.187 18.838 19.000 0.041 0.000 0.812 101 A HN 0.301 nan 8.150 nan 0.000 0.446 102 K N -0.313 120.119 120.400 0.053 0.000 2.137 102 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 102 K C 2.223 178.882 176.600 0.099 0.000 1.052 102 K CA 1.134 57.464 56.287 0.072 0.000 0.961 102 K CB -0.548 31.987 32.500 0.058 0.000 0.741 102 K HN 0.395 nan 8.250 nan 0.000 0.452 103 A N 0.854 123.719 122.820 0.075 0.000 1.930 103 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 103 A C 2.361 179.992 177.584 0.078 0.000 1.175 103 A CA 1.884 53.966 52.037 0.075 0.000 0.627 103 A CB -0.870 18.163 19.000 0.054 0.000 0.815 103 A HN 0.349 nan 8.150 nan 0.000 0.443 104 G N -0.263 108.576 108.800 0.065 0.000 2.422 104 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.218 104 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.218 104 G C 1.460 176.406 174.900 0.077 0.000 1.140 104 G CA 1.132 46.265 45.100 0.056 0.000 0.775 104 G HN 0.517 nan 8.290 nan 0.000 0.545 105 L N 0.061 121.347 121.223 0.105 0.000 2.072 105 L HA 0.215 4.555 4.340 -0.000 0.000 0.205 105 L C 2.435 179.436 176.870 0.219 0.000 1.079 105 L CA 1.310 56.240 54.840 0.150 0.000 0.752 105 L CB -0.546 41.595 42.059 0.138 0.000 0.906 105 L HN 0.137 nan 8.230 nan 0.000 0.436 106 L N 0.042 121.398 121.223 0.221 0.000 2.083 106 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 106 L C 2.505 179.433 176.870 0.096 0.000 1.083 106 L CA 1.903 56.828 54.840 0.143 0.000 0.752 106 L CB -0.892 41.243 42.059 0.125 0.000 0.899 106 L HN 0.342 nan 8.230 nan 0.000 0.433 107 A N -0.795 122.102 122.820 0.128 0.000 1.898 107 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 107 A C 2.228 179.949 177.584 0.230 0.000 1.181 107 A CA 1.848 53.994 52.037 0.182 0.000 0.620 107 A CB -0.778 18.288 19.000 0.109 0.000 0.819 107 A HN 0.454 nan 8.150 nan 0.000 0.442 108 L N -0.451 120.855 121.223 0.140 0.000 2.056 108 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 108 L C 2.843 179.811 176.870 0.163 0.000 1.078 108 L CA 1.416 56.335 54.840 0.132 0.000 0.749 108 L CB -0.358 41.753 42.059 0.087 0.000 0.901 108 L HN 0.316 nan 8.230 nan 0.000 0.433 109 S N -0.069 115.707 115.700 0.128 0.000 2.368 109 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 109 S C 2.172 176.805 174.600 0.056 0.000 1.029 109 S CA 1.165 59.401 58.200 0.060 0.000 0.988 109 S CB -0.280 62.864 63.200 -0.092 0.000 0.838 109 S HN 0.489 nan 8.310 nan 0.000 0.462 110 A N 0.505 123.361 122.820 0.060 0.000 1.930 110 A HA 0.079 4.398 4.320 -0.000 0.000 0.217 110 A C 1.783 179.410 177.584 0.071 0.000 1.175 110 A CA 1.005 53.076 52.037 0.056 0.000 0.627 110 A CB -0.726 18.282 19.000 0.013 0.000 0.815 110 A HN 0.463 nan 8.150 nan 0.000 0.443 111 F N 0.502 120.481 119.950 0.047 0.000 2.407 111 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 111 F C 2.520 178.348 175.800 0.046 0.000 1.097 111 F CA 1.724 59.746 58.000 0.038 0.000 1.422 111 F CB -0.127 38.885 39.000 0.020 0.000 1.067 111 F HN 0.161 nan 8.300 nan 0.000 0.539 112 T N -0.550 114.137 114.554 0.221 0.000 2.851 112 T HA -0.147 4.203 4.350 -0.000 0.000 0.262 112 T C 1.721 176.508 174.700 0.145 0.000 1.043 112 T CA 0.874 63.067 62.100 0.155 0.000 1.140 112 T CB -0.557 68.389 68.868 0.131 0.000 0.872 112 T HN 0.219 nan 8.240 nan 0.000 0.446 113 F N 2.440 122.400 119.950 0.016 0.000 2.186 113 F HA 0.123 4.649 4.527 -0.000 0.000 0.299 113 F C 2.393 178.206 175.800 0.022 0.000 1.090 113 F CA 0.804 58.807 58.000 0.005 0.000 1.307 113 F CB -0.576 38.405 39.000 -0.031 0.000 1.019 113 F HN 0.131 nan 8.300 nan 0.000 0.489 114 A N 0.206 122.979 122.820 -0.079 0.000 1.930 114 A HA 0.020 4.339 4.320 -0.000 0.000 0.217 114 A C 2.480 180.025 177.584 -0.066 0.000 1.175 114 A CA 1.447 53.386 52.037 -0.163 0.000 0.627 114 A CB -1.751 17.146 19.000 -0.172 0.000 0.815 114 A HN 0.485 nan 8.150 nan 0.000 0.443 115 G N -0.273 108.534 108.800 0.012 0.000 2.422 115 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 115 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 115 G C 1.531 176.512 174.900 0.135 0.000 1.146 115 G CA 1.003 46.165 45.100 0.103 0.000 0.769 115 G HN 0.426 nan 8.290 nan 0.000 0.547 116 L N -0.173 121.067 121.223 0.028 0.000 2.156 116 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 116 L C 2.864 179.723 176.870 -0.019 0.000 1.095 116 L CA 0.355 55.206 54.840 0.019 0.000 0.770 116 L CB -0.269 41.774 42.059 -0.027 0.000 0.914 116 L HN 0.231 nan 8.230 nan 0.000 0.439 117 C N -1.315 117.893 119.300 -0.153 0.000 2.450 117 C HA -0.178 4.281 4.460 -0.000 0.000 0.279 117 C C 2.695 177.738 174.990 0.088 0.000 1.335 117 C CA 0.233 59.179 59.018 -0.120 0.000 1.749 117 C CB -0.659 26.900 27.740 -0.301 0.000 1.963 117 C HN 0.543 nan 8.230 nan 0.000 0.501 118 Y N -0.095 120.221 120.300 0.027 0.000 2.263 118 Y HA -0.106 4.443 4.550 -0.000 0.000 0.292 118 Y C 2.067 178.071 175.900 0.174 0.000 1.130 118 Y CA 1.427 59.604 58.100 0.129 0.000 1.179 118 Y CB -0.567 37.958 38.460 0.108 0.000 0.998 118 Y HN 0.331 nan 8.280 nan 0.000 0.532 119 F N 0.777 120.725 119.950 -0.004 0.000 2.259 119 F HA -0.121 4.405 4.527 -0.000 0.000 0.298 119 F C 1.863 177.573 175.800 -0.150 0.000 1.088 119 F CA 1.386 59.334 58.000 -0.088 0.000 1.358 119 F CB -0.296 38.695 39.000 -0.015 0.000 1.040 119 F HN 0.035 nan 8.300 nan 0.000 0.505 120 N N -1.092 117.547 118.700 -0.101 0.000 2.300 120 N HA -0.161 4.579 4.740 -0.000 0.000 0.179 120 N C 1.556 176.948 175.510 -0.198 0.000 1.016 120 N CA 1.045 53.919 53.050 -0.294 0.000 0.876 120 N CB -0.543 37.522 38.487 -0.704 0.000 0.979 120 N HN 0.377 nan 8.380 nan 0.000 0.432 121 Y N 0.708 120.888 120.300 -0.201 0.000 2.205 121 Y HA 0.062 4.612 4.550 -0.000 0.000 0.292 121 Y C 1.589 177.282 175.900 -0.344 0.000 1.119 121 Y CA 1.335 59.336 58.100 -0.166 0.000 1.117 121 Y CB -0.182 38.229 38.460 -0.082 0.000 1.037 121 Y HN 0.119 nan 8.280 nan 0.000 0.510 122 H N 0.376 119.255 119.070 -0.318 0.000 2.568 122 H HA 0.242 4.798 4.556 -0.000 0.000 0.302 122 H C -0.627 174.419 175.328 -0.471 0.000 1.065 122 H CA 0.351 56.136 56.048 -0.439 0.000 1.140 122 H CB 0.027 29.524 29.762 -0.442 0.000 1.474 122 H HN 0.361 nan 8.280 nan 0.000 0.545 123 D N -1.365 118.783 120.400 -0.421 0.000 2.921 123 D HA -0.005 4.634 4.640 -0.000 0.000 0.329 123 D C 1.490 177.488 176.300 -0.504 0.000 1.293 123 D CA -0.136 53.559 54.000 -0.510 0.000 0.964 123 D CB 1.052 41.361 40.800 -0.819 0.000 1.435 123 D HN -0.077 nan 8.370 nan 0.000 0.548 124 V N -1.022 118.577 119.914 -0.525 0.000 2.594 124 V HA 0.329 4.449 4.120 -0.000 0.000 0.253 124 V C 1.261 177.176 176.094 -0.297 0.000 1.069 124 V CA 1.538 63.640 62.300 -0.331 0.000 1.082 124 V CB -1.600 30.101 31.823 -0.203 0.000 0.680 124 V HN 0.967 nan 8.190 nan 0.000 0.469 125 G N -0.386 108.144 108.800 -0.449 0.000 2.712 125 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.683 125 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.683 125 G C -0.078 174.890 174.900 0.114 0.000 1.320 125 G CA -0.213 44.776 45.100 -0.185 0.000 0.847 125 G HN 0.346 nan 8.290 nan 0.000 0.553 126 I N -0.173 120.482 120.570 0.143 0.000 2.202 126 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 126 I C 3.087 179.249 176.117 0.075 0.000 1.091 126 I CA 1.801 63.192 61.300 0.151 0.000 1.368 126 I CB -0.604 37.429 38.000 0.055 0.000 1.058 126 I HN 0.616 nan 8.210 nan 0.000 0.410 127 C N 0.713 120.023 119.300 0.018 0.000 2.413 127 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 127 C C 2.849 177.841 174.990 0.003 0.000 1.248 127 C CA 1.130 60.145 59.018 -0.005 0.000 1.742 127 C CB -0.811 26.914 27.740 -0.024 0.000 2.017 127 C HN 0.404 nan 8.230 nan 0.000 0.481 128 K N 1.074 121.478 120.400 0.007 0.000 2.167 128 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 128 K C 1.984 178.620 176.600 0.059 0.000 1.052 128 K CA 1.257 57.550 56.287 0.010 0.000 0.956 128 K CB -0.335 32.148 32.500 -0.027 0.000 0.735 128 K HN 0.365 nan 8.250 nan 0.000 0.451 129 A N 0.046 122.938 122.820 0.120 0.000 1.902 129 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 129 A C 2.152 179.823 177.584 0.144 0.000 1.181 129 A CA 1.753 53.904 52.037 0.190 0.000 0.623 129 A CB -0.639 18.569 19.000 0.347 0.000 0.818 129 A HN 0.107 nan 8.150 nan 0.000 0.443 130 V N -0.194 119.777 119.914 0.096 0.000 2.427 130 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 130 V C 2.999 179.159 176.094 0.110 0.000 1.051 130 V CA 1.677 64.022 62.300 0.073 0.000 1.048 130 V CB -1.297 30.480 31.823 -0.076 0.000 0.666 130 V HN 0.590 nan 8.190 nan 0.000 0.456 131 A N -0.230 122.631 122.820 0.068 0.000 1.902 131 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 131 A C 2.230 179.897 177.584 0.139 0.000 1.181 131 A CA 2.193 54.281 52.037 0.085 0.000 0.623 131 A CB -0.466 18.556 19.000 0.037 0.000 0.818 131 A HN 0.504 nan 8.150 nan 0.000 0.443 132 M N -1.532 118.141 119.600 0.123 0.000 2.419 132 M HA 0.036 4.516 4.480 -0.000 0.000 0.264 132 M C 2.003 178.390 176.300 0.144 0.000 1.082 132 M CA 0.701 56.070 55.300 0.114 0.000 1.119 132 M CB -0.130 32.522 32.600 0.086 0.000 1.398 132 M HN 0.422 nan 8.290 nan 0.000 0.453 133 L N -0.647 120.698 121.223 0.205 0.000 2.131 133 L HA -0.052 4.287 4.340 -0.000 0.000 0.206 133 L C 2.007 179.029 176.870 0.254 0.000 1.087 133 L CA 1.637 56.611 54.840 0.224 0.000 0.767 133 L CB -0.376 41.853 42.059 0.284 0.000 0.917 133 L HN 0.385 nan 8.230 nan 0.000 0.441 134 W N 0.374 121.690 121.300 0.027 0.000 2.409 134 W HA -0.094 4.566 4.660 -0.000 0.000 0.299 134 W C 0.935 177.468 176.519 0.023 0.000 1.203 134 W CA 0.457 57.817 57.345 0.026 0.000 1.298 134 W CB 0.119 29.600 29.460 0.034 0.000 1.127 134 W HN 0.026 nan 8.180 nan 0.000 0.528 135 K N 1.218 121.755 120.400 0.228 0.000 2.715 135 K HA 0.153 4.472 4.320 -0.000 0.000 0.248 135 K C -0.204 176.436 176.600 0.065 0.000 1.276 135 K CA 0.088 56.449 56.287 0.122 0.000 1.209 135 K CB -0.388 32.177 32.500 0.108 0.000 1.509 135 K HN 0.071 nan 8.250 nan 0.000 0.261 136 L N 0.000 121.238 121.223 0.025 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 136 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502