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 1xxc_1_C DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.266 177.300 -0.057 0.000 0.000 81 P CA 0.000 63.076 63.100 -0.040 0.000 0.000 81 P CB 0.000 31.681 31.700 -0.032 0.000 0.000 82 L N 1.234 122.423 121.223 -0.056 0.000 2.416 82 L HA 0.249 4.589 4.340 0.000 0.000 0.272 82 L C 1.101 177.911 176.870 -0.101 0.000 1.161 82 L CA 0.294 55.094 54.840 -0.067 0.000 0.845 82 L CB 0.853 42.883 42.059 -0.049 0.000 1.119 82 L HN -0.093 nan 8.230 nan 0.000 0.464 83 K N 3.541 123.862 120.400 -0.132 0.000 2.449 83 K HA 0.089 4.409 4.320 0.000 0.000 0.237 83 K C 0.592 177.109 176.600 -0.138 0.000 1.265 83 K CA 0.309 56.473 56.287 -0.205 0.000 1.193 83 K CB -0.601 31.729 32.500 -0.284 0.000 1.515 83 K HN 0.711 nan 8.250 nan 0.000 0.259 84 N N 0.171 118.810 118.700 -0.102 0.000 2.211 84 N HA -0.020 4.720 4.740 0.000 0.000 0.216 84 N C 1.133 176.607 175.510 -0.059 0.000 1.240 84 N CA -0.022 52.991 53.050 -0.062 0.000 0.895 84 N CB 0.063 38.523 38.487 -0.043 0.000 1.102 84 N HN 0.158 nan 8.380 nan 0.000 0.498 85 L N 1.550 122.724 121.223 -0.082 0.000 2.083 85 L HA 0.039 4.379 4.340 0.000 0.000 0.209 85 L C 0.617 177.452 176.870 -0.058 0.000 1.083 85 L CA 0.717 55.516 54.840 -0.069 0.000 0.752 85 L CB -0.134 41.871 42.059 -0.089 0.000 0.899 85 L HN -0.044 nan 8.230 nan 0.000 0.433 86 V N 2.192 122.045 119.914 -0.102 0.000 2.393 86 V HA -0.078 4.042 4.120 0.000 0.000 0.257 86 V C 1.300 177.408 176.094 0.024 0.000 1.040 86 V CA 0.375 62.645 62.300 -0.050 0.000 1.097 86 V CB 0.285 32.028 31.823 -0.134 0.000 1.101 86 V HN 0.292 nan 8.190 nan 0.000 0.479 87 L N 2.757 124.019 121.223 0.065 0.000 2.591 87 L HA 0.324 4.664 4.340 0.000 0.000 0.228 87 L C 0.683 177.613 176.870 0.101 0.000 1.133 87 L CA 0.668 55.553 54.840 0.074 0.000 0.880 87 L CB 0.016 42.118 42.059 0.073 0.000 1.033 87 L HN 0.725 nan 8.230 nan 0.000 0.450 88 D N -0.179 120.315 120.400 0.157 0.000 2.738 88 D HA 0.293 4.934 4.640 0.000 0.000 0.229 88 D C -1.560 174.893 176.300 0.256 0.000 1.200 88 D CA -0.368 53.734 54.000 0.170 0.000 0.746 88 D CB 2.200 43.050 40.800 0.083 0.000 1.597 88 D HN -0.147 nan 8.370 nan 0.000 0.471 89 I N 2.546 123.268 120.570 0.253 0.000 2.563 89 I HA 0.292 4.462 4.170 0.000 0.000 0.285 89 I C -1.191 175.168 176.117 0.403 0.000 1.123 89 I CA -0.569 60.931 61.300 0.334 0.000 1.059 89 I CB 2.022 40.206 38.000 0.307 0.000 1.229 89 I HN 0.233 nan 8.210 nan 0.000 0.442 90 D N 4.763 125.377 120.400 0.356 0.000 2.596 90 D HA 0.646 5.286 4.640 0.000 0.000 0.262 90 D C -1.628 174.892 176.300 0.367 0.000 1.210 90 D CA -0.034 54.137 54.000 0.286 0.000 0.873 90 D CB 2.322 43.193 40.800 0.118 0.000 1.408 90 D HN 0.302 nan 8.370 nan 0.000 0.441 91 Y N -0.628 119.650 120.300 -0.037 0.000 2.644 91 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 91 Y C -0.623 175.239 175.900 -0.064 0.000 1.119 91 Y CA -1.135 56.946 58.100 -0.031 0.000 1.060 91 Y CB 0.330 38.786 38.460 -0.007 0.000 1.294 91 Y HN 0.384 nan 8.280 nan 0.000 0.472 92 N N -0.825 117.791 118.700 -0.140 0.000 3.379 92 N HA 0.274 5.014 4.740 0.000 0.000 0.350 92 N C -0.988 174.453 175.510 -0.115 0.000 1.553 92 N CA -0.523 52.401 53.050 -0.211 0.000 0.712 92 N CB -0.077 38.331 38.487 -0.131 0.000 1.880 92 N HN 0.643 nan 8.380 nan 0.000 0.648 93 D N -1.803 118.545 120.400 -0.087 0.000 2.519 93 D HA 0.547 5.187 4.640 0.000 0.000 0.238 93 D C 0.399 176.691 176.300 -0.014 0.000 1.192 93 D CA -0.310 53.672 54.000 -0.029 0.000 0.835 93 D CB 0.140 40.920 40.800 -0.033 0.000 0.975 93 D HN 0.651 nan 8.370 nan 0.000 0.490 94 A N -0.360 122.444 122.820 -0.026 0.000 1.703 94 A HA 0.479 4.799 4.320 0.000 0.000 0.211 94 A C 0.271 177.816 177.584 -0.064 0.000 1.773 94 A CA 0.511 52.521 52.037 -0.044 0.000 1.186 94 A CB 0.566 19.521 19.000 -0.075 0.000 1.117 94 A HN 0.347 nan 8.150 nan 0.000 0.501 95 V N -1.957 117.879 119.914 -0.129 0.000 3.114 95 V HA 0.797 4.917 4.120 0.000 0.000 0.308 95 V C -0.600 175.436 176.094 -0.098 0.000 1.168 95 V CA -0.958 61.244 62.300 -0.163 0.000 1.015 95 V CB 1.373 32.949 31.823 -0.412 0.000 1.050 95 V HN 0.238 nan 8.190 nan 0.000 0.433 96 V N 1.737 121.635 119.914 -0.027 0.000 2.644 96 V HA 0.636 4.756 4.120 0.000 0.000 0.295 96 V C -0.181 175.945 176.094 0.053 0.000 1.053 96 V CA -0.350 61.997 62.300 0.079 0.000 0.987 96 V CB 1.646 33.503 31.823 0.057 0.000 1.006 96 V HN 0.763 nan 8.190 nan 0.000 0.472 97 V N 5.290 125.290 119.914 0.144 0.000 2.447 97 V HA 0.417 4.537 4.120 0.000 0.000 0.292 97 V C -0.491 175.762 176.094 0.266 0.000 1.021 97 V CA -0.519 61.892 62.300 0.184 0.000 0.850 97 V CB 1.636 33.579 31.823 0.200 0.000 1.005 97 V HN 0.574 nan 8.190 nan 0.000 0.426 98 I N 4.451 125.135 120.570 0.190 0.000 2.396 98 I HA 0.475 4.645 4.170 0.000 0.000 0.292 98 I C 0.235 176.413 176.117 0.102 0.000 0.999 98 I CA -0.118 61.313 61.300 0.218 0.000 1.310 98 I CB 0.648 38.780 38.000 0.221 0.000 1.404 98 I HN 0.563 nan 8.210 nan 0.000 0.496 99 H N 3.696 122.846 119.070 0.133 0.000 2.637 99 H HA 0.577 5.133 4.556 0.000 0.000 0.363 99 H C -0.177 175.194 175.328 0.072 0.000 1.131 99 H CA -0.370 55.736 56.048 0.097 0.000 1.183 99 H CB 2.648 32.463 29.762 0.089 0.000 1.637 99 H HN 0.684 nan 8.280 nan 0.000 0.531 100 T N -1.334 113.305 114.554 0.142 0.000 2.831 100 T HA 0.328 4.678 4.350 0.000 0.000 0.287 100 T C -0.158 174.577 174.700 0.058 0.000 1.070 100 T CA -1.133 61.012 62.100 0.076 0.000 1.010 100 T CB 1.151 70.038 68.868 0.033 0.000 1.264 100 T HN 0.481 nan 8.240 nan 0.000 0.532 101 S N 1.096 116.812 115.700 0.028 0.000 2.481 101 S HA 0.401 4.871 4.470 0.000 0.000 0.276 101 S C -2.678 171.931 174.600 0.013 0.000 1.247 101 S CA -1.031 57.180 58.200 0.018 0.000 1.053 101 S CB -0.449 62.752 63.200 0.003 0.000 0.925 101 S HN 0.630 nan 8.310 nan 0.000 0.491 102 P HA 0.092 nan 4.420 nan 0.000 0.262 102 P C 1.254 178.555 177.300 0.001 0.000 1.151 102 P CA 1.760 64.866 63.100 0.010 0.000 0.757 102 P CB -0.145 31.561 31.700 0.010 0.000 0.754 103 G N 2.851 111.649 108.800 -0.003 0.000 2.604 103 G HA2 -0.298 3.662 3.960 0.000 0.000 0.205 103 G HA3 -0.298 3.662 3.960 0.000 0.000 0.205 103 G C 1.318 176.212 174.900 -0.009 0.000 1.186 103 G CA 0.599 45.694 45.100 -0.007 0.000 0.753 103 G HN 0.639 nan 8.290 nan 0.000 0.526 104 A N 1.300 124.114 122.820 -0.011 0.000 1.927 104 A HA 0.181 4.501 4.320 0.000 0.000 0.220 104 A C 3.034 180.613 177.584 -0.009 0.000 1.185 104 A CA 3.829 55.856 52.037 -0.016 0.000 0.639 104 A CB -1.238 17.747 19.000 -0.025 0.000 0.820 104 A HN 2.347 nan 8.150 nan 0.000 0.451 105 A N -1.434 121.384 122.820 -0.004 0.000 1.888 105 A HA -0.432 3.888 4.320 0.000 0.000 0.249 105 A C 2.079 179.663 177.584 0.001 0.000 2.120 105 A CA 2.623 54.658 52.037 -0.003 0.000 0.772 105 A CB -0.890 18.101 19.000 -0.016 0.000 0.844 105 A HN 0.580 nan 8.150 nan 0.000 0.525 106 Q N -1.190 118.607 119.800 -0.004 0.000 2.049 106 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 106 Q C 2.332 178.335 176.000 0.004 0.000 0.971 106 Q CA 1.246 57.048 55.803 -0.002 0.000 0.833 106 Q CB -0.467 28.267 28.738 -0.007 0.000 0.896 106 Q HN 0.770 nan 8.270 nan 0.000 0.434 107 L N 0.372 121.595 121.223 -0.001 0.000 1.955 107 L HA -0.238 4.102 4.340 0.000 0.000 0.213 107 L C 2.279 179.156 176.870 0.011 0.000 1.072 107 L CA 1.139 55.978 54.840 -0.001 0.000 0.755 107 L CB -0.441 41.610 42.059 -0.013 0.000 0.888 107 L HN 0.230 nan 8.230 nan 0.000 0.432 108 I N 0.160 120.736 120.570 0.010 0.000 2.113 108 I HA -0.373 3.797 4.170 0.000 0.000 0.242 108 I C 2.893 179.069 176.117 0.100 0.000 1.064 108 I CA 1.787 63.114 61.300 0.045 0.000 1.320 108 I CB -1.666 36.362 38.000 0.046 0.000 1.028 108 I HN 0.350 nan 8.210 nan 0.000 0.406 109 A N 0.578 123.439 122.820 0.069 0.000 1.870 109 A HA -0.298 4.022 4.320 0.000 0.000 0.219 109 A C 2.465 180.079 177.584 0.050 0.000 1.224 109 A CA 2.303 54.375 52.037 0.059 0.000 0.650 109 A CB -0.989 18.029 19.000 0.031 0.000 0.836 109 A HN 0.371 nan 8.150 nan 0.000 0.454 110 R N -0.837 119.683 120.500 0.034 0.000 2.303 110 R HA -0.046 4.294 4.340 0.000 0.000 0.225 110 R C 1.939 178.258 176.300 0.032 0.000 1.114 110 R CA 0.915 57.030 56.100 0.025 0.000 1.007 110 R CB -0.357 29.952 30.300 0.014 0.000 0.861 110 R HN 0.684 nan 8.270 nan 0.000 0.471 111 L N -0.145 121.113 121.223 0.057 0.000 2.102 111 L HA -0.113 4.227 4.340 0.000 0.000 0.202 111 L C 1.576 178.482 176.870 0.060 0.000 1.076 111 L CA 0.732 55.614 54.840 0.071 0.000 0.761 111 L CB -0.066 42.065 42.059 0.121 0.000 0.921 111 L HN 0.169 nan 8.230 nan 0.000 0.444 112 L N 0.193 121.454 121.223 0.065 0.000 2.129 112 L HA -0.298 4.042 4.340 0.000 0.000 0.212 112 L C 2.130 178.985 176.870 -0.025 0.000 1.087 112 L CA 1.644 56.479 54.840 -0.009 0.000 0.757 112 L CB -1.037 41.009 42.059 -0.022 0.000 0.896 112 L HN 0.319 nan 8.230 nan 0.000 0.434 113 D N -1.479 118.919 120.400 -0.004 0.000 2.315 113 D HA -0.184 4.456 4.640 0.000 0.000 0.211 113 D C 2.035 178.325 176.300 -0.016 0.000 0.977 113 D CA 1.170 55.164 54.000 -0.010 0.000 0.894 113 D CB 0.312 41.113 40.800 0.001 0.000 0.910 113 D HN 0.285 nan 8.370 nan 0.000 0.490 114 S N -0.519 115.172 115.700 -0.015 0.000 2.496 114 S HA 0.066 4.536 4.470 0.000 0.000 0.224 114 S C 2.013 176.593 174.600 -0.034 0.000 0.996 114 S CA -0.150 58.040 58.200 -0.017 0.000 0.927 114 S CB 0.294 63.490 63.200 -0.006 0.000 0.774 114 S HN 0.209 nan 8.310 nan 0.000 0.524 115 L N 0.958 122.147 121.223 -0.056 0.000 2.027 115 L HA 0.145 4.486 4.340 0.000 0.000 0.206 115 L C 1.475 178.295 176.870 -0.084 0.000 1.074 115 L CA 0.625 55.414 54.840 -0.084 0.000 0.745 115 L CB -1.136 40.844 42.059 -0.132 0.000 0.898 115 L HN 0.496 nan 8.230 nan 0.000 0.433 116 G N -0.379 108.374 108.800 -0.079 0.000 2.915 116 G HA2 -0.272 3.688 3.960 0.000 0.000 0.337 116 G HA3 -0.272 3.688 3.960 0.000 0.000 0.337 116 G C 0.507 175.352 174.900 -0.091 0.000 1.477 116 G CA -0.053 45.007 45.100 -0.066 0.000 0.916 116 G HN 0.074 nan 8.290 nan 0.000 0.550 117 K N 0.264 120.631 120.400 -0.055 0.000 2.049 117 K HA -0.291 4.029 4.320 0.000 0.000 0.219 117 K C 3.150 179.730 176.600 -0.032 0.000 1.056 117 K CA 2.689 58.954 56.287 -0.037 0.000 0.946 117 K CB -1.079 31.426 32.500 0.008 0.000 0.723 117 K HN 1.182 nan 8.250 nan 0.000 0.453 118 A N 1.419 124.241 122.820 0.002 0.000 1.940 118 A HA -0.234 4.086 4.320 0.000 0.000 0.221 118 A C 1.863 179.463 177.584 0.026 0.000 1.190 118 A CA 2.161 54.223 52.037 0.042 0.000 0.647 118 A CB -0.454 18.561 19.000 0.024 0.000 0.821 118 A HN 0.346 nan 8.150 nan 0.000 0.457 119 E N -1.901 118.242 120.200 -0.094 0.000 2.489 119 E HA 0.337 4.687 4.350 0.000 0.000 0.193 119 E C 1.072 177.342 176.600 -0.549 0.000 1.057 119 E CA 0.805 57.105 56.400 -0.166 0.000 0.866 119 E CB 0.027 29.650 29.700 -0.128 0.000 0.916 119 E HN 0.840 nan 8.360 nan 0.000 0.500 120 G N 0.175 108.479 108.800 -0.827 0.000 2.168 120 G HA2 -0.236 3.724 3.960 0.000 0.000 0.197 120 G HA3 -0.236 3.724 3.960 0.000 0.000 0.197 120 G C 0.109 174.489 174.900 -0.867 0.000 0.997 120 G CA -0.286 43.671 45.100 -1.905 0.000 0.658 120 G HN 0.218 nan 8.290 nan 0.000 0.513 121 I N 1.179 121.490 120.570 -0.432 0.000 2.339 121 I HA 0.391 4.561 4.170 0.000 0.000 0.290 121 I C 1.456 177.496 176.117 -0.129 0.000 0.994 121 I CA -0.734 60.425 61.300 -0.234 0.000 1.191 121 I CB 1.579 39.469 38.000 -0.183 0.000 1.343 121 I HN 0.068 nan 8.210 nan 0.000 0.458 122 L N 5.864 127.044 121.223 -0.073 0.000 2.209 122 L HA 0.328 4.669 4.340 0.000 0.000 0.207 122 L C 0.788 177.646 176.870 -0.019 0.000 1.094 122 L CA 0.802 55.626 54.840 -0.026 0.000 0.790 122 L CB 0.243 42.303 42.059 0.002 0.000 0.932 122 L HN 0.787 nan 8.230 nan 0.000 0.447 123 G N -1.633 107.155 108.800 -0.020 0.000 2.489 123 G HA2 0.452 4.412 3.960 0.000 0.000 0.305 123 G HA3 0.452 4.412 3.960 0.000 0.000 0.305 123 G C -1.501 173.402 174.900 0.005 0.000 1.311 123 G CA -0.182 44.915 45.100 -0.004 0.000 0.813 123 G HN -0.085 nan 8.290 nan 0.000 0.480 124 T N -0.026 114.542 114.554 0.023 0.000 2.957 124 T HA 0.579 4.929 4.350 0.000 0.000 0.336 124 T C -1.540 173.189 174.700 0.048 0.000 1.462 124 T CA -0.420 61.705 62.100 0.042 0.000 1.073 124 T CB 1.639 70.519 68.868 0.021 0.000 1.319 124 T HN 0.595 nan 8.240 nan 0.000 0.485 125 I N 1.651 122.263 120.570 0.069 0.000 2.692 125 I HA 0.775 4.945 4.170 0.000 0.000 0.293 125 I C -0.420 175.694 176.117 -0.005 0.000 1.200 125 I CA -0.514 60.800 61.300 0.024 0.000 1.036 125 I CB 1.662 39.674 38.000 0.020 0.000 1.258 125 I HN 0.951 nan 8.210 nan 0.000 0.421 126 A N 3.462 126.259 122.820 -0.038 0.000 2.524 126 A HA 1.027 5.347 4.320 0.000 0.000 0.286 126 A C -0.121 177.416 177.584 -0.078 0.000 1.203 126 A CA 0.210 52.213 52.037 -0.057 0.000 0.736 126 A CB 1.935 20.926 19.000 -0.016 0.000 1.322 126 A HN 0.888 nan 8.150 nan 0.000 0.424 127 G N -1.123 107.631 108.800 -0.076 0.000 3.431 127 G HA2 0.297 4.257 3.960 0.000 0.000 0.152 127 G HA3 0.297 4.257 3.960 0.000 0.000 0.152 127 G C 0.323 175.193 174.900 -0.051 0.000 1.206 127 G CA 0.972 46.031 45.100 -0.068 0.000 1.462 127 G HN 0.724 nan 8.290 nan 0.000 0.729 128 D N 1.173 121.540 120.400 -0.055 0.000 2.088 128 D HA -0.050 4.591 4.640 0.000 0.000 0.196 128 D C 0.501 176.785 176.300 -0.026 0.000 0.983 128 D CA 1.869 55.848 54.000 -0.035 0.000 0.846 128 D CB -0.312 40.469 40.800 -0.031 0.000 0.992 128 D HN 0.518 nan 8.370 nan 0.000 0.448 129 D N -0.580 119.800 120.400 -0.033 0.000 3.484 129 D HA 0.049 4.689 4.640 0.000 0.000 0.315 129 D C -0.922 175.341 176.300 -0.062 0.000 1.516 129 D CA -0.392 53.597 54.000 -0.018 0.000 0.755 129 D CB -0.265 40.546 40.800 0.018 0.000 1.306 129 D HN 0.211 nan 8.370 nan 0.000 0.615 130 T N -0.626 113.857 114.554 -0.118 0.000 2.916 130 T HA 0.655 5.005 4.350 0.000 0.000 0.298 130 T C -0.152 174.484 174.700 -0.107 0.000 1.031 130 T CA -0.618 61.341 62.100 -0.235 0.000 0.993 130 T CB 2.318 71.023 68.868 -0.271 0.000 1.045 130 T HN 0.138 nan 8.240 nan 0.000 0.454 131 I N 2.499 123.055 120.570 -0.023 0.000 2.466 131 I HA 0.470 4.640 4.170 0.000 0.000 0.289 131 I C -1.140 175.115 176.117 0.231 0.000 1.026 131 I CA -0.859 60.486 61.300 0.075 0.000 1.078 131 I CB 1.648 39.699 38.000 0.085 0.000 1.249 131 I HN 0.479 nan 8.210 nan 0.000 0.429 132 F N 3.493 123.428 119.950 -0.024 0.000 2.421 132 F HA 0.586 5.113 4.527 0.000 0.000 0.337 132 F C 0.522 176.319 175.800 -0.005 0.000 1.105 132 F CA -0.794 57.202 58.000 -0.006 0.000 1.049 132 F CB 1.932 40.929 39.000 -0.005 0.000 1.139 132 F HN 0.239 nan 8.300 nan 0.000 0.479 133 T N 2.519 117.136 114.554 0.105 0.000 3.237 133 T HA 0.332 4.682 4.350 0.000 0.000 0.319 133 T C -0.970 173.724 174.700 -0.010 0.000 1.037 133 T CA -0.342 61.780 62.100 0.037 0.000 1.048 133 T CB 0.951 69.817 68.868 -0.005 0.000 1.081 133 T HN 0.689 nan 8.240 nan 0.000 0.455 134 T N 5.721 120.271 114.554 -0.007 0.000 2.859 134 T HA 0.717 5.067 4.350 0.000 0.000 0.281 134 T C -2.700 171.985 174.700 -0.025 0.000 1.005 134 T CA -1.944 60.147 62.100 -0.015 0.000 1.025 134 T CB 1.202 70.070 68.868 -0.001 0.000 0.977 134 T HN 0.383 nan 8.240 nan 0.000 0.458 135 P HA 0.344 nan 4.420 nan 0.000 0.271 135 P C -1.219 176.109 177.300 0.047 0.000 1.216 135 P CA -0.398 62.703 63.100 0.001 0.000 0.776 135 P CB 0.432 32.189 31.700 0.096 0.000 0.881 136 A N 2.991 125.833 122.820 0.037 0.000 2.388 136 A HA 0.209 4.529 4.320 0.000 0.000 0.257 136 A C 0.552 178.297 177.584 0.269 0.000 1.095 136 A CA -0.244 51.864 52.037 0.120 0.000 0.791 136 A CB -0.451 18.608 19.000 0.097 0.000 1.029 136 A HN 0.619 nan 8.150 nan 0.000 0.489 137 N N 0.546 119.345 118.700 0.164 0.000 2.345 137 N HA 0.319 5.059 4.740 0.000 0.000 0.243 137 N C 1.147 176.722 175.510 0.109 0.000 1.246 137 N CA 1.978 55.100 53.050 0.121 0.000 0.863 137 N CB 0.354 38.879 38.487 0.063 0.000 1.096 137 N HN 1.491 nan 8.380 nan 0.000 0.446 138 G N 0.639 109.441 108.800 0.003 0.000 2.176 138 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 138 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 138 G C -0.340 174.302 174.900 -0.430 0.000 0.986 138 G CA -0.073 44.922 45.100 -0.176 0.000 0.643 138 G HN 0.481 nan 8.290 nan 0.000 0.522 139 F N 1.296 121.244 119.950 -0.003 0.000 2.540 139 F HA 0.659 5.186 4.527 0.000 0.000 0.317 139 F C 0.672 176.473 175.800 0.002 0.000 1.104 139 F CA -0.080 57.916 58.000 -0.006 0.000 0.913 139 F CB 2.225 41.217 39.000 -0.013 0.000 1.170 139 F HN 0.178 nan 8.300 nan 0.000 0.450 140 T N -0.327 114.318 114.554 0.150 0.000 2.907 140 T HA 0.370 4.720 4.350 0.000 0.000 0.284 140 T C 1.216 176.001 174.700 0.141 0.000 1.004 140 T CA -0.456 61.713 62.100 0.115 0.000 1.063 140 T CB 1.405 70.321 68.868 0.080 0.000 0.992 140 T HN 0.584 nan 8.240 nan 0.000 0.483 141 V N 0.750 120.748 119.914 0.140 0.000 2.370 141 V HA -0.158 3.962 4.120 0.000 0.000 0.252 141 V C 2.604 178.727 176.094 0.048 0.000 1.068 141 V CA 1.677 64.061 62.300 0.141 0.000 1.061 141 V CB -1.197 30.781 31.823 0.259 0.000 0.656 141 V HN 0.912 nan 8.190 nan 0.000 0.455 142 K N 0.532 121.004 120.400 0.119 0.000 2.032 142 K HA -0.229 4.091 4.320 0.000 0.000 0.209 142 K C 1.832 178.411 176.600 -0.034 0.000 1.048 142 K CA 2.177 58.450 56.287 -0.024 0.000 0.927 142 K CB -0.602 31.998 32.500 0.167 0.000 0.712 142 K HN 0.582 nan 8.250 nan 0.000 0.441 143 D N 0.612 121.049 120.400 0.061 0.000 2.350 143 D HA -0.125 4.515 4.640 0.000 0.000 0.216 143 D C 1.631 177.984 176.300 0.089 0.000 0.968 143 D CA 0.403 54.466 54.000 0.106 0.000 0.894 143 D CB 0.106 41.016 40.800 0.183 0.000 0.909 143 D HN 0.112 nan 8.370 nan 0.000 0.520 144 L N -0.893 120.337 121.223 0.011 0.000 2.221 144 L HA 0.014 4.354 4.340 0.000 0.000 0.202 144 L C 2.018 178.793 176.870 -0.158 0.000 1.074 144 L CA 0.856 55.641 54.840 -0.092 0.000 0.795 144 L CB -0.580 41.417 42.059 -0.103 0.000 0.960 144 L HN -0.051 nan 8.230 nan 0.000 0.458 145 Y N 1.071 121.174 120.300 -0.329 0.000 2.102 145 Y HA -0.349 4.201 4.550 0.000 0.000 0.280 145 Y C 2.327 178.070 175.900 -0.261 0.000 1.178 145 Y CA 2.467 60.326 58.100 -0.403 0.000 1.146 145 Y CB -0.180 37.793 38.460 -0.811 0.000 0.968 145 Y HN 0.356 nan 8.280 nan 0.000 0.504 146 E N -0.555 119.549 120.200 -0.159 0.000 2.268 146 E HA -0.134 4.216 4.350 0.000 0.000 0.195 146 E C 2.179 178.671 176.600 -0.181 0.000 0.995 146 E CA 0.670 56.983 56.400 -0.144 0.000 0.836 146 E CB -0.202 29.493 29.700 -0.009 0.000 0.763 146 E HN 0.606 nan 8.360 nan 0.000 0.491 147 A N 0.621 123.331 122.820 -0.184 0.000 1.935 147 A HA -0.014 4.306 4.320 0.000 0.000 0.214 147 A C 2.055 179.474 177.584 -0.274 0.000 1.178 147 A CA 0.423 52.353 52.037 -0.178 0.000 0.640 147 A CB -0.170 18.738 19.000 -0.152 0.000 0.825 147 A HN 0.093 nan 8.150 nan 0.000 0.447 148 I N -0.046 120.290 120.570 -0.390 0.000 2.252 148 I HA -0.199 3.971 4.170 0.000 0.000 0.245 148 I C 2.201 177.956 176.117 -0.603 0.000 1.102 148 I CA 0.867 61.816 61.300 -0.584 0.000 1.385 148 I CB -0.190 37.416 38.000 -0.656 0.000 1.064 148 I HN 0.262 nan 8.210 nan 0.000 0.414 149 L N 0.295 121.201 121.223 -0.528 0.000 2.187 149 L HA -0.196 4.144 4.340 0.000 0.000 0.213 149 L C 1.674 178.443 176.870 -0.168 0.000 1.100 149 L CA 1.156 55.781 54.840 -0.358 0.000 0.765 149 L CB -0.456 41.320 42.059 -0.471 0.000 0.904 149 L HN 0.290 nan 8.230 nan 0.000 0.437 150 E N -0.122 119.970 120.200 -0.179 0.000 2.296 150 E HA 0.004 4.354 4.350 0.000 0.000 0.196 150 E C 0.798 177.364 176.600 -0.058 0.000 1.143 150 E CA 0.110 56.456 56.400 -0.091 0.000 1.145 150 E CB 0.467 30.115 29.700 -0.087 0.000 1.215 150 E HN 0.310 nan 8.360 nan 0.000 0.447 151 L N -1.333 119.878 121.223 -0.020 0.000 2.406 151 L HA 0.201 4.541 4.340 0.000 0.000 0.228 151 L C -0.066 176.992 176.870 0.313 0.000 1.081 151 L CA 0.213 55.103 54.840 0.083 0.000 1.089 151 L CB 0.268 42.313 42.059 -0.022 0.000 2.191 151 L HN -0.170 nan 8.230 nan 0.000 0.520 152 F N 0.000 119.906 119.950 -0.073 0.000 2.286 152 F HA 0.000 4.527 4.527 0.000 0.000 0.279 152 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 152 F CB 0.000 38.955 39.000 -0.074 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574