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 1xxa_1_C DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LFD 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 0.000 177.263 177.300 -0.061 0.000 0.000 81 P CA 0.000 63.075 63.100 -0.042 0.000 0.000 81 P CB 0.000 31.676 31.700 -0.039 0.000 0.000 82 L N 0.975 122.167 121.223 -0.053 0.000 2.498 82 L HA 0.021 4.361 4.340 0.000 0.000 0.293 82 L C 1.629 178.441 176.870 -0.098 0.000 1.271 82 L CA 0.256 55.059 54.840 -0.061 0.000 0.831 82 L CB 0.568 42.601 42.059 -0.042 0.000 1.091 82 L HN -0.001 nan 8.230 nan 0.000 0.535 83 K N 1.246 121.578 120.400 -0.113 0.000 2.591 83 K HA -0.028 4.293 4.320 0.000 0.000 0.197 83 K C 0.851 177.382 176.600 -0.116 0.000 1.026 83 K CA 0.534 56.716 56.287 -0.175 0.000 1.127 83 K CB -0.811 31.570 32.500 -0.200 0.000 0.871 83 K HN 0.473 nan 8.250 nan 0.000 0.507 84 N N 0.206 118.861 118.700 -0.075 0.000 2.461 84 N HA 0.053 4.793 4.740 0.000 0.000 0.188 84 N C 1.094 176.576 175.510 -0.047 0.000 1.134 84 N CA 0.021 53.044 53.050 -0.045 0.000 0.878 84 N CB 0.179 38.648 38.487 -0.031 0.000 0.972 84 N HN 0.099 nan 8.380 nan 0.000 0.456 85 L N -0.219 120.960 121.223 -0.074 0.000 2.270 85 L HA 0.126 4.466 4.340 0.000 0.000 0.210 85 L C 0.141 176.973 176.870 -0.064 0.000 1.104 85 L CA 0.200 55.002 54.840 -0.065 0.000 0.804 85 L CB 0.236 42.245 42.059 -0.083 0.000 0.937 85 L HN -0.015 nan 8.230 nan 0.000 0.450 86 V N 1.719 121.571 119.914 -0.104 0.000 2.389 86 V HA 0.054 4.174 4.120 0.000 0.000 0.264 86 V C 1.150 177.245 176.094 0.001 0.000 1.049 86 V CA 0.119 62.372 62.300 -0.078 0.000 0.932 86 V CB 1.402 33.109 31.823 -0.194 0.000 1.011 86 V HN 0.244 nan 8.190 nan 0.000 0.475 87 L N 2.976 124.232 121.223 0.055 0.000 2.416 87 L HA 0.363 4.703 4.340 0.000 0.000 0.216 87 L C 0.469 177.403 176.870 0.106 0.000 1.098 87 L CA 0.591 55.474 54.840 0.071 0.000 0.840 87 L CB 0.270 42.374 42.059 0.074 0.000 0.981 87 L HN 0.755 nan 8.230 nan 0.000 0.462 88 D N -0.901 119.601 120.400 0.169 0.000 2.722 88 D HA 0.402 5.042 4.640 0.000 0.000 0.231 88 D C -1.381 175.079 176.300 0.266 0.000 1.218 88 D CA -0.414 53.712 54.000 0.210 0.000 0.753 88 D CB 1.443 42.370 40.800 0.211 0.000 1.471 88 D HN -0.087 nan 8.370 nan 0.000 0.455 89 I N 2.154 122.882 120.570 0.263 0.000 2.619 89 I HA 0.645 4.815 4.170 0.000 0.000 0.292 89 I C -0.891 175.441 176.117 0.360 0.000 1.100 89 I CA -0.658 60.830 61.300 0.313 0.000 1.043 89 I CB 2.123 40.316 38.000 0.321 0.000 1.239 89 I HN 0.399 nan 8.210 nan 0.000 0.420 90 D N 3.405 124.000 120.400 0.325 0.000 2.769 90 D HA 0.518 5.158 4.640 0.000 0.000 0.309 90 D C -1.672 174.739 176.300 0.186 0.000 1.315 90 D CA -0.139 53.961 54.000 0.167 0.000 0.780 90 D CB 1.637 42.458 40.800 0.035 0.000 1.312 90 D HN 0.419 nan 8.370 nan 0.000 0.437 91 Y N -1.009 119.199 120.300 -0.152 0.000 2.967 91 Y HA 0.739 5.289 4.550 0.000 0.000 0.311 91 Y C -0.451 175.367 175.900 -0.138 0.000 1.555 91 Y CA -0.670 57.347 58.100 -0.139 0.000 1.084 91 Y CB 0.185 38.561 38.460 -0.140 0.000 1.508 91 Y HN 0.559 nan 8.280 nan 0.000 0.457 92 N N -1.391 117.359 118.700 0.083 0.000 3.689 92 N HA 0.229 4.969 4.740 0.000 0.000 0.340 92 N C -0.671 174.911 175.510 0.119 0.000 1.466 92 N CA -0.007 53.031 53.050 -0.020 0.000 0.673 92 N CB -0.076 38.368 38.487 -0.071 0.000 3.077 92 N HN 0.512 nan 8.380 nan 0.000 0.535 93 D N -0.996 119.428 120.400 0.039 0.000 2.354 93 D HA 0.417 5.057 4.640 0.000 0.000 0.209 93 D C 0.915 177.230 176.300 0.025 0.000 1.015 93 D CA 0.934 54.961 54.000 0.045 0.000 0.867 93 D CB 0.333 41.146 40.800 0.021 0.000 0.933 93 D HN 0.584 nan 8.370 nan 0.000 0.520 94 A N -0.223 122.596 122.820 -0.001 0.000 2.026 94 A HA 0.366 4.686 4.320 0.000 0.000 0.201 94 A C 0.748 178.309 177.584 -0.039 0.000 1.318 94 A CA 0.414 52.442 52.037 -0.016 0.000 0.857 94 A CB 0.518 19.505 19.000 -0.022 0.000 0.939 94 A HN 0.067 nan 8.150 nan 0.000 0.476 95 V N -3.165 116.699 119.914 -0.085 0.000 3.159 95 V HA 0.765 4.886 4.120 0.000 0.000 0.308 95 V C -0.985 175.059 176.094 -0.083 0.000 1.190 95 V CA -0.951 61.272 62.300 -0.128 0.000 1.037 95 V CB 1.587 33.213 31.823 -0.328 0.000 1.060 95 V HN 0.031 nan 8.190 nan 0.000 0.437 96 V N 2.221 122.104 119.914 -0.052 0.000 2.394 96 V HA 0.581 4.701 4.120 0.000 0.000 0.282 96 V C -0.108 175.979 176.094 -0.012 0.000 1.031 96 V CA -0.386 61.940 62.300 0.043 0.000 0.881 96 V CB 1.471 33.333 31.823 0.064 0.000 0.982 96 V HN 0.766 nan 8.190 nan 0.000 0.451 97 V N 6.163 126.077 119.914 -0.001 0.000 2.417 97 V HA 0.539 4.659 4.120 0.000 0.000 0.291 97 V C -0.268 175.820 176.094 -0.009 0.000 1.024 97 V CA -0.517 61.755 62.300 -0.048 0.000 0.861 97 V CB 1.710 33.455 31.823 -0.130 0.000 0.985 97 V HN 0.599 nan 8.190 nan 0.000 0.436 98 I N 3.553 124.101 120.570 -0.038 0.000 2.530 98 I HA 0.529 4.699 4.170 0.000 0.000 0.297 98 I C -0.630 175.396 176.117 -0.152 0.000 1.011 98 I CA -0.671 60.639 61.300 0.016 0.000 1.107 98 I CB 1.618 39.706 38.000 0.148 0.000 1.285 98 I HN 0.643 nan 8.210 nan 0.000 0.436 99 H N 2.558 121.697 119.070 0.114 0.000 2.539 99 H HA 0.548 5.105 4.556 0.000 0.000 0.332 99 H C 0.278 175.637 175.328 0.052 0.000 1.031 99 H CA -0.344 55.753 56.048 0.082 0.000 1.206 99 H CB 1.666 31.471 29.762 0.072 0.000 1.446 99 H HN 0.711 nan 8.280 nan 0.000 0.496 100 T N -0.171 114.459 114.554 0.126 0.000 2.919 100 T HA 0.523 4.873 4.350 0.000 0.000 0.282 100 T C 0.258 174.989 174.700 0.052 0.000 1.020 100 T CA -1.159 60.976 62.100 0.058 0.000 0.994 100 T CB 1.148 70.026 68.868 0.017 0.000 1.180 100 T HN 0.428 nan 8.240 nan 0.000 0.566 101 S N 2.769 118.480 115.700 0.020 0.000 2.579 101 S HA 0.327 4.797 4.470 0.000 0.000 0.275 101 S C -2.271 172.339 174.600 0.016 0.000 1.345 101 S CA -0.824 57.385 58.200 0.015 0.000 1.031 101 S CB -0.197 63.002 63.200 -0.001 0.000 0.892 101 S HN 0.705 nan 8.310 nan 0.000 0.529 102 P HA 0.099 nan 4.420 nan 0.000 0.264 102 P C 0.851 178.154 177.300 0.006 0.000 1.193 102 P CA 0.824 63.932 63.100 0.014 0.000 0.763 102 P CB 0.066 31.773 31.700 0.011 0.000 0.810 103 G N 2.978 111.781 108.800 0.005 0.000 2.179 103 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 103 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 103 G C 0.827 175.725 174.900 -0.003 0.000 0.977 103 G CA 0.266 45.365 45.100 -0.001 0.000 0.641 103 G HN 0.762 nan 8.290 nan 0.000 0.533 104 A N -0.109 122.709 122.820 -0.003 0.000 2.308 104 A HA 0.779 5.099 4.320 0.000 0.000 0.217 104 A C 2.395 179.975 177.584 -0.008 0.000 1.216 104 A CA 1.452 53.482 52.037 -0.011 0.000 0.864 104 A CB -0.333 18.655 19.000 -0.020 0.000 0.902 104 A HN 1.669 nan 8.150 nan 0.000 0.499 105 A N -0.222 122.598 122.820 0.001 0.000 1.865 105 A HA -0.205 4.115 4.320 0.000 0.000 0.217 105 A C 2.092 179.680 177.584 0.008 0.000 1.191 105 A CA 1.645 53.686 52.037 0.007 0.000 0.623 105 A CB -0.497 18.506 19.000 0.004 0.000 0.826 105 A HN 0.433 nan 8.150 nan 0.000 0.444 106 Q N -0.515 119.286 119.800 0.002 0.000 2.077 106 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 106 Q C 2.192 178.195 176.000 0.006 0.000 0.989 106 Q CA 1.355 57.160 55.803 0.003 0.000 0.853 106 Q CB -0.676 28.061 28.738 -0.002 0.000 0.907 106 Q HN 0.690 nan 8.270 nan 0.000 0.418 107 L N 0.403 121.626 121.223 -0.001 0.000 1.994 107 L HA -0.175 4.165 4.340 0.000 0.000 0.208 107 L C 2.104 178.973 176.870 -0.000 0.000 1.071 107 L CA 1.384 56.221 54.840 -0.004 0.000 0.745 107 L CB -0.397 41.653 42.059 -0.014 0.000 0.892 107 L HN 0.199 nan 8.230 nan 0.000 0.431 108 I N 0.368 120.933 120.570 -0.008 0.000 2.394 108 I HA -0.197 3.973 4.170 0.000 0.000 0.251 108 I C 2.839 179.000 176.117 0.074 0.000 1.136 108 I CA 1.260 62.558 61.300 -0.004 0.000 1.425 108 I CB -1.556 36.412 38.000 -0.054 0.000 1.079 108 I HN 0.248 nan 8.210 nan 0.000 0.425 109 A N 0.627 123.483 122.820 0.060 0.000 1.969 109 A HA -0.183 4.138 4.320 0.000 0.000 0.218 109 A C 2.480 180.097 177.584 0.055 0.000 1.169 109 A CA 1.059 53.137 52.037 0.068 0.000 0.635 109 A CB -0.572 18.454 19.000 0.044 0.000 0.810 109 A HN 0.273 nan 8.150 nan 0.000 0.445 110 R N -0.735 119.788 120.500 0.040 0.000 2.105 110 R HA -0.055 4.285 4.340 0.000 0.000 0.239 110 R C 2.059 178.383 176.300 0.040 0.000 1.135 110 R CA 1.205 57.323 56.100 0.030 0.000 0.967 110 R CB -0.365 29.947 30.300 0.019 0.000 0.861 110 R HN 0.572 nan 8.270 nan 0.000 0.442 111 L N 0.268 121.531 121.223 0.066 0.000 1.970 111 L HA -0.250 4.090 4.340 0.000 0.000 0.212 111 L C 1.962 178.876 176.870 0.074 0.000 1.071 111 L CA 1.314 56.209 54.840 0.091 0.000 0.751 111 L CB -0.349 41.815 42.059 0.175 0.000 0.889 111 L HN 0.249 nan 8.230 nan 0.000 0.432 112 L N -0.225 121.051 121.223 0.089 0.000 2.081 112 L HA -0.279 4.061 4.340 0.000 0.000 0.212 112 L C 2.109 178.973 176.870 -0.009 0.000 1.080 112 L CA 1.670 56.520 54.840 0.016 0.000 0.754 112 L CB -1.536 40.534 42.059 0.018 0.000 0.893 112 L HN 0.324 nan 8.230 nan 0.000 0.433 113 D N -1.047 119.359 120.400 0.009 0.000 2.378 113 D HA -0.083 4.557 4.640 0.000 0.000 0.222 113 D C 2.163 178.458 176.300 -0.007 0.000 0.980 113 D CA 1.041 55.040 54.000 -0.002 0.000 0.907 113 D CB 0.149 40.952 40.800 0.006 0.000 0.899 113 D HN 0.451 nan 8.370 nan 0.000 0.527 114 S N -0.930 114.768 115.700 -0.004 0.000 2.528 114 S HA 0.081 4.551 4.470 0.000 0.000 0.219 114 S C 1.943 176.531 174.600 -0.022 0.000 0.985 114 S CA -0.171 58.025 58.200 -0.006 0.000 0.914 114 S CB -0.014 63.188 63.200 0.004 0.000 0.776 114 S HN 0.167 nan 8.310 nan 0.000 0.526 115 L N 1.300 122.500 121.223 -0.039 0.000 2.034 115 L HA 0.243 4.583 4.340 0.000 0.000 0.203 115 L C 1.631 178.461 176.870 -0.067 0.000 1.074 115 L CA 1.060 55.862 54.840 -0.064 0.000 0.748 115 L CB -1.593 40.405 42.059 -0.102 0.000 0.905 115 L HN 0.667 nan 8.230 nan 0.000 0.439 116 G N -0.151 108.607 108.800 -0.070 0.000 2.814 116 G HA2 -0.282 3.678 3.960 0.000 0.000 0.677 116 G HA3 -0.282 3.678 3.960 0.000 0.000 0.677 116 G C 0.282 175.125 174.900 -0.096 0.000 1.429 116 G CA 0.062 45.124 45.100 -0.064 0.000 0.868 116 G HN 0.236 nan 8.290 nan 0.000 0.553 117 K N 0.384 120.744 120.400 -0.067 0.000 2.228 117 K HA -0.113 4.207 4.320 0.000 0.000 0.205 117 K C 2.996 179.566 176.600 -0.049 0.000 1.045 117 K CA 2.102 58.349 56.287 -0.067 0.000 0.931 117 K CB -0.239 32.264 32.500 0.005 0.000 0.727 117 K HN 0.862 nan 8.250 nan 0.000 0.458 118 A N 1.306 124.120 122.820 -0.010 0.000 1.972 118 A HA -0.168 4.152 4.320 0.000 0.000 0.219 118 A C 1.734 179.348 177.584 0.050 0.000 1.169 118 A CA 1.374 53.445 52.037 0.057 0.000 0.635 118 A CB -0.093 18.928 19.000 0.034 0.000 0.810 118 A HN 0.151 nan 8.150 nan 0.000 0.446 119 E N -1.405 118.726 120.200 -0.114 0.000 2.479 119 E HA 0.216 4.566 4.350 0.000 0.000 0.193 119 E C 0.925 177.153 176.600 -0.620 0.000 1.049 119 E CA 0.595 56.881 56.400 -0.189 0.000 0.870 119 E CB 0.063 29.670 29.700 -0.154 0.000 0.944 119 E HN 0.766 nan 8.360 nan 0.000 0.492 120 G N 1.695 109.898 108.800 -0.995 0.000 2.130 120 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 120 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 120 G C 0.216 174.649 174.900 -0.779 0.000 0.999 120 G CA -0.104 43.875 45.100 -1.867 0.000 0.686 120 G HN 0.217 nan 8.290 nan 0.000 0.515 121 I N 0.989 121.312 120.570 -0.412 0.000 2.307 121 I HA 0.299 4.469 4.170 0.000 0.000 0.289 121 I C 1.581 177.617 176.117 -0.135 0.000 1.021 121 I CA -0.795 60.367 61.300 -0.231 0.000 1.224 121 I CB 1.341 39.240 38.000 -0.169 0.000 1.376 121 I HN 0.031 nan 8.210 nan 0.000 0.470 122 L N 5.129 126.299 121.223 -0.089 0.000 2.044 122 L HA 0.148 4.488 4.340 0.000 0.000 0.205 122 L C 0.952 177.808 176.870 -0.024 0.000 1.075 122 L CA 1.148 55.967 54.840 -0.036 0.000 0.747 122 L CB 0.220 42.274 42.059 -0.008 0.000 0.903 122 L HN 0.786 nan 8.230 nan 0.000 0.435 123 G N -1.954 106.834 108.800 -0.020 0.000 2.608 123 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 123 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 123 G C -1.555 173.349 174.900 0.007 0.000 1.425 123 G CA -0.255 44.842 45.100 -0.004 0.000 0.787 123 G HN -0.096 nan 8.290 nan 0.000 0.484 124 T N 0.469 115.034 114.554 0.018 0.000 3.071 124 T HA 0.574 4.924 4.350 0.000 0.000 0.311 124 T C -0.849 173.873 174.700 0.036 0.000 1.042 124 T CA -0.242 61.879 62.100 0.035 0.000 1.028 124 T CB 1.279 70.161 68.868 0.024 0.000 1.068 124 T HN 0.481 nan 8.240 nan 0.000 0.451 125 I N 2.271 122.871 120.570 0.051 0.000 2.498 125 I HA 0.717 4.888 4.170 0.000 0.000 0.290 125 I C -0.257 175.860 176.117 -0.001 0.000 1.032 125 I CA -1.040 60.268 61.300 0.014 0.000 1.073 125 I CB 1.845 39.840 38.000 -0.008 0.000 1.251 125 I HN 0.755 nan 8.210 nan 0.000 0.426 126 A N 4.149 126.959 122.820 -0.017 0.000 2.350 126 A HA 0.884 5.204 4.320 0.000 0.000 0.324 126 A C 0.050 177.605 177.584 -0.048 0.000 1.118 126 A CA -0.251 51.773 52.037 -0.022 0.000 0.783 126 A CB 1.551 20.551 19.000 0.001 0.000 1.236 126 A HN 0.835 nan 8.150 nan 0.000 0.457 127 G N -0.106 108.660 108.800 -0.056 0.000 3.392 127 G HA2 0.362 4.322 3.960 0.000 0.000 0.188 127 G HA3 0.362 4.322 3.960 0.000 0.000 0.188 127 G C 0.318 175.201 174.900 -0.028 0.000 1.485 127 G CA 0.883 45.949 45.100 -0.058 0.000 0.943 127 G HN 0.643 nan 8.290 nan 0.000 0.627 128 D N -1.290 119.099 120.400 -0.019 0.000 2.394 128 D HA 0.062 4.702 4.640 0.000 0.000 0.226 128 D C 1.238 177.543 176.300 0.009 0.000 0.990 128 D CA 1.213 55.211 54.000 -0.004 0.000 0.902 128 D CB 0.428 41.227 40.800 -0.002 0.000 1.038 128 D HN 0.289 nan 8.370 nan 0.000 0.499 129 D N -1.687 118.726 120.400 0.021 0.000 2.525 129 D HA 0.111 4.751 4.640 0.000 0.000 0.231 129 D C -0.402 175.936 176.300 0.063 0.000 1.216 129 D CA 0.051 54.080 54.000 0.049 0.000 0.813 129 D CB 0.223 41.066 40.800 0.071 0.000 1.108 129 D HN -0.060 nan 8.370 nan 0.000 0.524 130 T N 0.507 115.077 114.554 0.026 0.000 2.893 130 T HA 0.692 5.042 4.350 0.000 0.000 0.291 130 T C -0.279 174.420 174.700 -0.001 0.000 1.028 130 T CA -0.568 61.527 62.100 -0.007 0.000 0.995 130 T CB 2.147 71.016 68.868 0.002 0.000 1.051 130 T HN 0.000 nan 8.240 nan 0.000 0.470 131 I N 2.069 122.668 120.570 0.048 0.000 2.533 131 I HA 0.485 4.655 4.170 0.000 0.000 0.290 131 I C -1.323 174.966 176.117 0.287 0.000 1.056 131 I CA -0.851 60.513 61.300 0.106 0.000 1.057 131 I CB 1.868 39.924 38.000 0.093 0.000 1.240 131 I HN 0.430 nan 8.210 nan 0.000 0.423 132 F N 3.248 123.185 119.950 -0.020 0.000 2.458 132 F HA 0.606 5.133 4.527 0.000 0.000 0.336 132 F C 0.485 176.282 175.800 -0.006 0.000 1.114 132 F CA -0.924 57.069 58.000 -0.012 0.000 0.987 132 F CB 2.022 41.018 39.000 -0.006 0.000 1.130 132 F HN 0.266 nan 8.300 nan 0.000 0.458 133 T N 1.637 116.266 114.554 0.124 0.000 2.906 133 T HA 0.659 5.009 4.350 0.000 0.000 0.295 133 T C -1.052 173.653 174.700 0.009 0.000 1.061 133 T CA -0.325 61.807 62.100 0.054 0.000 1.000 133 T CB 1.727 70.603 68.868 0.014 0.000 1.103 133 T HN 0.689 nan 8.240 nan 0.000 0.486 134 T N 3.969 118.519 114.554 -0.006 0.000 2.933 134 T HA 0.691 5.041 4.350 0.000 0.000 0.305 134 T C -2.992 171.683 174.700 -0.043 0.000 1.092 134 T CA -1.545 60.544 62.100 -0.018 0.000 1.008 134 T CB 1.932 70.807 68.868 0.011 0.000 1.102 134 T HN 0.526 nan 8.240 nan 0.000 0.469 135 P HA 0.439 nan 4.420 nan 0.000 0.275 135 P C -0.618 176.689 177.300 0.012 0.000 1.228 135 P CA -0.341 62.727 63.100 -0.053 0.000 0.786 135 P CB 0.776 32.469 31.700 -0.012 0.000 0.927 136 A N 2.872 125.703 122.820 0.018 0.000 2.267 136 A HA 0.191 4.511 4.320 0.000 0.000 0.271 136 A C 0.580 178.316 177.584 0.253 0.000 1.131 136 A CA -0.266 51.849 52.037 0.129 0.000 0.818 136 A CB -0.574 18.508 19.000 0.137 0.000 1.118 136 A HN 0.640 nan 8.150 nan 0.000 0.501 137 N N -1.185 117.626 118.700 0.185 0.000 2.508 137 N HA 0.392 5.132 4.740 0.000 0.000 0.264 137 N C 1.048 176.599 175.510 0.068 0.000 1.216 137 N CA 1.643 54.762 53.050 0.114 0.000 0.943 137 N CB 0.560 39.079 38.487 0.053 0.000 1.113 137 N HN 1.435 nan 8.380 nan 0.000 0.447 138 G N 0.781 109.561 108.800 -0.034 0.000 2.184 138 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 138 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 138 G C -0.329 174.361 174.900 -0.349 0.000 0.975 138 G CA 0.226 45.203 45.100 -0.205 0.000 0.642 138 G HN 0.461 nan 8.290 nan 0.000 0.536 139 F N 1.176 121.112 119.950 -0.023 0.000 2.529 139 F HA 0.635 5.162 4.527 0.000 0.000 0.320 139 F C 0.806 176.585 175.800 -0.036 0.000 1.118 139 F CA -0.117 57.864 58.000 -0.033 0.000 0.915 139 F CB 2.072 41.049 39.000 -0.038 0.000 1.161 139 F HN 0.209 nan 8.300 nan 0.000 0.445 140 T N -1.296 113.344 114.554 0.143 0.000 2.912 140 T HA 0.378 4.728 4.350 0.000 0.000 0.280 140 T C 0.956 175.663 174.700 0.012 0.000 0.989 140 T CA -0.729 61.404 62.100 0.056 0.000 0.995 140 T CB 1.446 70.329 68.868 0.026 0.000 1.077 140 T HN 0.298 nan 8.240 nan 0.000 0.531 141 V N 1.094 120.983 119.914 -0.041 0.000 2.407 141 V HA -0.096 4.024 4.120 0.000 0.000 0.248 141 V C 2.799 178.680 176.094 -0.355 0.000 1.055 141 V CA 2.090 64.303 62.300 -0.144 0.000 1.049 141 V CB -0.937 30.835 31.823 -0.085 0.000 0.662 141 V HN 1.009 nan 8.190 nan 0.000 0.455 142 K N -0.087 120.105 120.400 -0.347 0.000 2.147 142 K HA -0.198 4.122 4.320 0.000 0.000 0.205 142 K C 1.749 178.275 176.600 -0.124 0.000 1.049 142 K CA 1.601 57.655 56.287 -0.389 0.000 0.936 142 K CB -0.130 32.303 32.500 -0.112 0.000 0.722 142 K HN 0.477 nan 8.250 nan 0.000 0.446 143 D N 0.912 121.283 120.400 -0.048 0.000 2.123 143 D HA -0.166 4.475 4.640 0.000 0.000 0.200 143 D C 1.909 178.185 176.300 -0.039 0.000 0.976 143 D CA 0.698 54.712 54.000 0.024 0.000 0.831 143 D CB -0.049 40.844 40.800 0.156 0.000 0.974 143 D HN 0.229 nan 8.370 nan 0.000 0.469 144 L N 0.236 121.405 121.223 -0.090 0.000 2.017 144 L HA -0.239 4.101 4.340 0.000 0.000 0.208 144 L C 2.520 179.294 176.870 -0.161 0.000 1.073 144 L CA 1.376 56.119 54.840 -0.161 0.000 0.745 144 L CB -0.364 41.603 42.059 -0.154 0.000 0.894 144 L HN 0.045 nan 8.230 nan 0.000 0.432 145 Y N 1.347 121.471 120.300 -0.293 0.000 2.081 145 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 145 Y C 2.437 178.234 175.900 -0.171 0.000 1.163 145 Y CA 2.348 60.286 58.100 -0.269 0.000 1.135 145 Y CB -0.316 37.852 38.460 -0.486 0.000 0.970 145 Y HN 0.287 nan 8.280 nan 0.000 0.498 146 E N -0.142 119.921 120.200 -0.229 0.000 2.153 146 E HA -0.157 4.194 4.350 0.000 0.000 0.194 146 E C 2.316 178.769 176.600 -0.246 0.000 0.988 146 E CA 0.858 57.110 56.400 -0.246 0.000 0.811 146 E CB -0.313 29.352 29.700 -0.057 0.000 0.746 146 E HN 0.590 nan 8.360 nan 0.000 0.466 147 A N 1.093 123.785 122.820 -0.213 0.000 1.930 147 A HA -0.138 4.182 4.320 0.000 0.000 0.217 147 A C 2.155 179.557 177.584 -0.304 0.000 1.175 147 A CA 0.882 52.793 52.037 -0.210 0.000 0.627 147 A CB -0.442 18.443 19.000 -0.192 0.000 0.815 147 A HN 0.129 nan 8.150 nan 0.000 0.443 148 I N -0.837 119.494 120.570 -0.399 0.000 2.179 148 I HA -0.228 3.942 4.170 0.000 0.000 0.242 148 I C 2.295 178.006 176.117 -0.676 0.000 1.088 148 I CA 0.837 61.773 61.300 -0.605 0.000 1.357 148 I CB -0.356 37.305 38.000 -0.564 0.000 1.051 148 I HN 0.225 nan 8.210 nan 0.000 0.409 149 L N 1.145 122.065 121.223 -0.505 0.000 1.990 149 L HA -0.242 4.098 4.340 0.000 0.000 0.213 149 L C 2.512 179.267 176.870 -0.193 0.000 1.072 149 L CA 2.240 56.886 54.840 -0.324 0.000 0.755 149 L CB -0.988 40.860 42.059 -0.352 0.000 0.889 149 L HN 0.409 nan 8.230 nan 0.000 0.432 150 E N -1.272 118.811 120.200 -0.195 0.000 2.358 150 E HA -0.160 4.190 4.350 0.000 0.000 0.195 150 E C 2.073 178.611 176.600 -0.104 0.000 1.010 150 E CA 0.616 56.949 56.400 -0.112 0.000 0.856 150 E CB -0.619 29.025 29.700 -0.093 0.000 0.795 150 E HN 0.385 nan 8.360 nan 0.000 0.504 151 L N -0.066 121.036 121.223 -0.201 0.000 2.109 151 L HA -0.004 4.336 4.340 0.000 0.000 0.207 151 L C 1.300 178.177 176.870 0.012 0.000 1.086 151 L CA 1.470 56.210 54.840 -0.166 0.000 0.760 151 L CB -0.356 41.507 42.059 -0.326 0.000 0.910 151 L HN 0.085 nan 8.230 nan 0.000 0.437 152 F N 0.726 120.645 119.950 -0.053 0.000 2.149 152 F HA 0.007 4.534 4.527 0.000 0.000 0.294 152 F C 1.472 177.254 175.800 -0.030 0.000 1.095 152 F CA -0.449 57.528 58.000 -0.038 0.000 1.276 152 F CB -1.080 37.897 39.000 -0.037 0.000 1.023 152 F HN 0.099 nan 8.300 nan 0.000 0.480 153 D N 0.000 120.492 120.400 0.153 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.046 54.000 0.077 0.000 0.868 153 D CB 0.000 40.822 40.800 0.037 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683