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_B 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 -0.056 0.000 0.000 81 P CA 0.000 63.077 63.100 -0.039 0.000 0.000 81 P CB 0.000 31.675 31.700 -0.042 0.000 0.000 82 L N -0.436 120.732 121.223 -0.091 0.000 2.765 82 L HA 0.352 4.692 4.340 0.000 0.000 0.254 82 L C 0.552 177.338 176.870 -0.139 0.000 0.939 82 L CA -0.549 54.235 54.840 -0.093 0.000 0.949 82 L CB 2.012 44.035 42.059 -0.060 0.000 1.521 82 L HN 0.636 nan 8.230 nan 0.000 0.434 83 K N 1.606 121.917 120.400 -0.149 0.000 2.439 83 K HA 0.088 4.408 4.320 0.000 0.000 0.197 83 K C 0.834 177.369 176.600 -0.108 0.000 1.041 83 K CA 1.576 57.756 56.287 -0.178 0.000 0.970 83 K CB 0.032 32.432 32.500 -0.168 0.000 0.773 83 K HN 0.681 nan 8.250 nan 0.000 0.479 84 N N -0.211 118.444 118.700 -0.074 0.000 2.550 84 N HA -0.009 4.731 4.740 0.000 0.000 0.186 84 N C 0.884 176.369 175.510 -0.042 0.000 1.110 84 N CA 0.452 53.474 53.050 -0.046 0.000 0.912 84 N CB 0.169 38.636 38.487 -0.033 0.000 0.968 84 N HN 0.155 nan 8.380 nan 0.000 0.448 85 L N -0.404 120.784 121.223 -0.059 0.000 2.202 85 L HA 0.113 4.453 4.340 0.000 0.000 0.205 85 L C 0.262 177.110 176.870 -0.037 0.000 1.083 85 L CA 0.256 55.069 54.840 -0.044 0.000 0.790 85 L CB 0.054 42.082 42.059 -0.052 0.000 0.942 85 L HN -0.062 nan 8.230 nan 0.000 0.452 86 V N 1.882 121.748 119.914 -0.080 0.000 2.427 86 V HA 0.041 4.161 4.120 0.000 0.000 0.268 86 V C 1.154 177.247 176.094 -0.001 0.000 1.046 86 V CA 0.147 62.415 62.300 -0.053 0.000 0.970 86 V CB 1.344 33.059 31.823 -0.180 0.000 1.001 86 V HN 0.237 nan 8.190 nan 0.000 0.476 87 L N 2.814 124.071 121.223 0.057 0.000 2.357 87 L HA 0.380 4.720 4.340 0.000 0.000 0.211 87 L C 0.764 177.678 176.870 0.072 0.000 1.075 87 L CA 0.706 55.578 54.840 0.053 0.000 0.830 87 L CB 0.273 42.363 42.059 0.051 0.000 0.996 87 L HN 0.705 nan 8.230 nan 0.000 0.467 88 D N -0.303 120.180 120.400 0.139 0.000 2.706 88 D HA 0.352 4.992 4.640 0.000 0.000 0.225 88 D C -1.628 174.830 176.300 0.263 0.000 1.241 88 D CA -0.400 53.697 54.000 0.161 0.000 0.784 88 D CB 2.697 43.543 40.800 0.076 0.000 1.521 88 D HN -0.118 nan 8.370 nan 0.000 0.461 89 I N 1.905 122.635 120.570 0.267 0.000 2.545 89 I HA 0.460 4.630 4.170 0.000 0.000 0.292 89 I C -0.546 175.782 176.117 0.352 0.000 1.040 89 I CA -0.654 60.842 61.300 0.325 0.000 1.068 89 I CB 2.180 40.380 38.000 0.334 0.000 1.251 89 I HN 0.304 nan 8.210 nan 0.000 0.424 90 D N 3.588 124.191 120.400 0.339 0.000 2.779 90 D HA 0.581 5.221 4.640 0.000 0.000 0.331 90 D C -1.822 174.634 176.300 0.260 0.000 1.331 90 D CA -0.044 54.106 54.000 0.251 0.000 0.866 90 D CB 2.245 43.108 40.800 0.107 0.000 1.409 90 D HN 0.407 nan 8.370 nan 0.000 0.486 91 Y N -1.014 119.202 120.300 -0.139 0.000 2.677 91 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 91 Y C -0.933 174.875 175.900 -0.152 0.000 1.196 91 Y CA -0.982 57.024 58.100 -0.157 0.000 1.059 91 Y CB 0.212 38.548 38.460 -0.208 0.000 1.315 91 Y HN 0.421 nan 8.280 nan 0.000 0.455 92 N N -0.760 117.879 118.700 -0.100 0.000 3.512 92 N HA 0.342 5.082 4.740 0.000 0.000 0.360 92 N C -0.575 174.928 175.510 -0.012 0.000 1.593 92 N CA -0.287 52.678 53.050 -0.141 0.000 0.672 92 N CB 0.091 38.502 38.487 -0.125 0.000 2.105 92 N HN 0.591 nan 8.380 nan 0.000 0.645 93 D N -1.200 119.184 120.400 -0.027 0.000 2.339 93 D HA 0.378 5.018 4.640 0.000 0.000 0.217 93 D C 0.564 176.868 176.300 0.006 0.000 1.050 93 D CA 0.519 54.523 54.000 0.006 0.000 0.856 93 D CB 0.270 41.066 40.800 -0.007 0.000 0.922 93 D HN 0.598 nan 8.370 nan 0.000 0.518 94 A N -0.379 122.431 122.820 -0.017 0.000 2.048 94 A HA 0.384 4.704 4.320 0.000 0.000 0.197 94 A C 0.666 178.224 177.584 -0.042 0.000 1.486 94 A CA 0.304 52.327 52.037 -0.023 0.000 1.029 94 A CB 0.688 19.670 19.000 -0.031 0.000 1.101 94 A HN 0.067 nan 8.150 nan 0.000 0.470 95 V N -3.585 116.277 119.914 -0.087 0.000 3.206 95 V HA 0.795 4.915 4.120 0.000 0.000 0.305 95 V C -1.131 174.918 176.094 -0.075 0.000 1.257 95 V CA -0.886 61.338 62.300 -0.125 0.000 1.057 95 V CB 1.532 33.152 31.823 -0.339 0.000 1.075 95 V HN 0.045 nan 8.190 nan 0.000 0.443 96 V N 1.395 121.281 119.914 -0.047 0.000 2.448 96 V HA 0.606 4.726 4.120 0.000 0.000 0.295 96 V C -0.324 175.769 176.094 -0.001 0.000 1.025 96 V CA -0.427 61.904 62.300 0.051 0.000 0.859 96 V CB 1.688 33.561 31.823 0.083 0.000 0.988 96 V HN 0.776 nan 8.190 nan 0.000 0.431 97 V N 6.813 126.744 119.914 0.027 0.000 2.398 97 V HA 0.534 4.654 4.120 0.000 0.000 0.286 97 V C -0.209 175.953 176.094 0.115 0.000 1.026 97 V CA -0.411 61.900 62.300 0.018 0.000 0.868 97 V CB 1.651 33.447 31.823 -0.045 0.000 0.982 97 V HN 0.666 nan 8.190 nan 0.000 0.443 98 I N 4.719 125.342 120.570 0.088 0.000 2.406 98 I HA 0.465 4.635 4.170 0.000 0.000 0.290 98 I C -0.187 175.967 176.117 0.062 0.000 0.999 98 I CA -0.463 60.932 61.300 0.159 0.000 1.124 98 I CB 1.260 39.383 38.000 0.205 0.000 1.289 98 I HN 0.576 nan 8.210 nan 0.000 0.441 99 H N 3.920 123.068 119.070 0.130 0.000 2.479 99 H HA 0.584 5.140 4.556 0.000 0.000 0.335 99 H C -0.185 175.187 175.328 0.073 0.000 1.142 99 H CA -0.364 55.742 56.048 0.097 0.000 1.234 99 H CB 2.315 32.126 29.762 0.082 0.000 1.503 99 H HN 0.643 nan 8.280 nan 0.000 0.510 100 T N -1.110 113.546 114.554 0.170 0.000 2.716 100 T HA 0.364 4.714 4.350 0.000 0.000 0.286 100 T C 0.049 174.792 174.700 0.072 0.000 1.052 100 T CA -0.996 61.160 62.100 0.093 0.000 1.024 100 T CB 1.229 70.132 68.868 0.058 0.000 1.349 100 T HN 0.402 nan 8.240 nan 0.000 0.525 101 S N 2.282 118.006 115.700 0.039 0.000 2.585 101 S HA 0.413 4.883 4.470 0.000 0.000 0.273 101 S C -2.431 172.185 174.600 0.027 0.000 1.339 101 S CA -0.624 57.592 58.200 0.028 0.000 1.028 101 S CB 0.026 63.233 63.200 0.011 0.000 0.906 101 S HN 0.589 nan 8.310 nan 0.000 0.528 102 P HA 0.134 nan 4.420 nan 0.000 0.260 102 P C 0.857 178.164 177.300 0.013 0.000 1.185 102 P CA 1.135 64.247 63.100 0.020 0.000 0.763 102 P CB -0.005 31.705 31.700 0.016 0.000 0.776 103 G N 3.404 112.210 108.800 0.012 0.000 2.234 103 G HA2 -0.308 3.652 3.960 0.000 0.000 0.235 103 G HA3 -0.308 3.652 3.960 0.000 0.000 0.235 103 G C 1.060 175.964 174.900 0.007 0.000 0.997 103 G CA 0.235 45.339 45.100 0.007 0.000 0.623 103 G HN 0.645 nan 8.290 nan 0.000 0.514 104 A N 0.567 123.393 122.820 0.010 0.000 2.123 104 A HA 0.669 4.989 4.320 0.000 0.000 0.214 104 A C 2.666 180.260 177.584 0.016 0.000 1.152 104 A CA 1.907 53.949 52.037 0.009 0.000 0.728 104 A CB -0.593 18.411 19.000 0.006 0.000 0.814 104 A HN 1.811 nan 8.150 nan 0.000 0.464 105 A N -0.149 122.683 122.820 0.020 0.000 1.869 105 A HA -0.294 4.026 4.320 0.000 0.000 0.218 105 A C 2.086 179.684 177.584 0.024 0.000 1.203 105 A CA 1.905 53.957 52.037 0.025 0.000 0.638 105 A CB -0.621 18.386 19.000 0.012 0.000 0.831 105 A HN 0.492 nan 8.150 nan 0.000 0.450 106 Q N -1.174 118.633 119.800 0.013 0.000 2.135 106 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 106 Q C 2.103 178.114 176.000 0.017 0.000 0.981 106 Q CA 1.460 57.270 55.803 0.012 0.000 0.856 106 Q CB -0.587 28.154 28.738 0.004 0.000 0.902 106 Q HN 0.612 nan 8.270 nan 0.000 0.425 107 L N 0.661 121.893 121.223 0.015 0.000 1.994 107 L HA -0.148 4.192 4.340 0.000 0.000 0.208 107 L C 2.015 178.901 176.870 0.026 0.000 1.071 107 L CA 1.548 56.396 54.840 0.014 0.000 0.745 107 L CB -0.604 41.458 42.059 0.005 0.000 0.892 107 L HN 0.097 nan 8.230 nan 0.000 0.431 108 I N 0.003 120.593 120.570 0.035 0.000 2.439 108 I HA -0.131 4.039 4.170 0.000 0.000 0.251 108 I C 2.584 178.765 176.117 0.107 0.000 1.139 108 I CA 1.254 62.595 61.300 0.068 0.000 1.438 108 I CB -1.992 36.050 38.000 0.071 0.000 1.085 108 I HN 0.339 nan 8.210 nan 0.000 0.427 109 A N 0.517 123.384 122.820 0.078 0.000 2.067 109 A HA -0.170 4.150 4.320 0.000 0.000 0.219 109 A C 2.453 180.066 177.584 0.050 0.000 1.158 109 A CA 0.964 53.042 52.037 0.068 0.000 0.661 109 A CB -0.651 18.377 19.000 0.048 0.000 0.801 109 A HN 0.316 nan 8.150 nan 0.000 0.452 110 R N -0.815 119.711 120.500 0.043 0.000 2.236 110 R HA 0.151 4.491 4.340 0.000 0.000 0.208 110 R C 1.706 178.027 176.300 0.035 0.000 1.036 110 R CA 0.437 56.555 56.100 0.030 0.000 1.001 110 R CB -0.228 30.085 30.300 0.022 0.000 0.896 110 R HN 0.554 nan 8.270 nan 0.000 0.464 111 L N -0.066 121.194 121.223 0.061 0.000 2.007 111 L HA -0.150 4.190 4.340 0.000 0.000 0.205 111 L C 1.727 178.626 176.870 0.048 0.000 1.073 111 L CA 0.938 55.824 54.840 0.076 0.000 0.744 111 L CB -0.202 41.951 42.059 0.156 0.000 0.898 111 L HN 0.183 nan 8.230 nan 0.000 0.435 112 L N -0.411 120.839 121.223 0.045 0.000 2.079 112 L HA -0.267 4.073 4.340 0.000 0.000 0.210 112 L C 1.957 178.813 176.870 -0.023 0.000 1.081 112 L CA 1.487 56.317 54.840 -0.017 0.000 0.752 112 L CB -0.839 41.205 42.059 -0.024 0.000 0.896 112 L HN 0.217 nan 8.230 nan 0.000 0.433 113 D N -1.002 119.396 120.400 -0.003 0.000 2.351 113 D HA -0.106 4.534 4.640 0.000 0.000 0.216 113 D C 2.255 178.547 176.300 -0.014 0.000 0.968 113 D CA 1.223 55.217 54.000 -0.009 0.000 0.899 113 D CB 0.021 40.822 40.800 0.001 0.000 0.907 113 D HN 0.469 nan 8.370 nan 0.000 0.514 114 S N -0.793 114.901 115.700 -0.011 0.000 2.496 114 S HA 0.039 4.509 4.470 0.000 0.000 0.224 114 S C 0.968 175.551 174.600 -0.028 0.000 0.996 114 S CA -0.178 58.014 58.200 -0.013 0.000 0.927 114 S CB 0.013 63.212 63.200 -0.002 0.000 0.774 114 S HN 0.088 nan 8.310 nan 0.000 0.524 115 L N 2.071 123.268 121.223 -0.044 0.000 2.312 115 L HA 0.628 4.968 4.340 0.000 0.000 0.281 115 L C 1.058 177.882 176.870 -0.076 0.000 1.070 115 L CA -0.590 54.210 54.840 -0.067 0.000 0.805 115 L CB 1.035 43.036 42.059 -0.095 0.000 1.174 115 L HN 0.285 nan 8.230 nan 0.000 0.434 116 G N 1.128 109.880 108.800 -0.080 0.000 2.568 116 G HA2 0.195 4.155 3.960 0.000 0.000 0.293 116 G HA3 0.195 4.155 3.960 0.000 0.000 0.293 116 G C 0.520 175.341 174.900 -0.131 0.000 1.347 116 G CA -0.464 44.587 45.100 -0.081 0.000 1.039 116 G HN 0.710 nan 8.290 nan 0.000 0.523 117 K N -0.936 119.399 120.400 -0.108 0.000 2.097 117 K HA -0.049 4.271 4.320 0.000 0.000 0.206 117 K C 2.604 179.089 176.600 -0.192 0.000 1.049 117 K CA 1.459 57.664 56.287 -0.137 0.000 0.933 117 K CB -0.319 32.153 32.500 -0.048 0.000 0.717 117 K HN 0.394 nan 8.250 nan 0.000 0.442 118 A N 1.459 124.224 122.820 -0.092 0.000 1.972 118 A HA -0.153 4.167 4.320 0.000 0.000 0.219 118 A C 1.529 179.046 177.584 -0.110 0.000 1.169 118 A CA 1.572 53.602 52.037 -0.012 0.000 0.635 118 A CB -0.299 18.712 19.000 0.019 0.000 0.810 118 A HN 0.379 nan 8.150 nan 0.000 0.446 119 E N -1.218 118.843 120.200 -0.232 0.000 2.482 119 E HA 0.163 4.513 4.350 0.000 0.000 0.196 119 E C 1.305 177.527 176.600 -0.629 0.000 1.047 119 E CA 0.793 57.034 56.400 -0.265 0.000 0.869 119 E CB -0.371 29.218 29.700 -0.185 0.000 0.836 119 E HN 0.897 nan 8.360 nan 0.000 0.520 120 G N 1.297 109.403 108.800 -1.157 0.000 2.201 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.212 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.212 120 G C 0.270 174.743 174.900 -0.711 0.000 0.994 120 G CA -0.128 43.893 45.100 -1.800 0.000 0.644 120 G HN 0.253 nan 8.290 nan 0.000 0.508 121 I N 2.074 122.389 120.570 -0.426 0.000 2.322 121 I HA 0.265 4.435 4.170 0.000 0.000 0.292 121 I C 1.626 177.647 176.117 -0.160 0.000 1.060 121 I CA -0.487 60.676 61.300 -0.229 0.000 1.309 121 I CB 1.180 39.081 38.000 -0.164 0.000 1.415 121 I HN 0.074 nan 8.210 nan 0.000 0.492 122 L N 5.801 126.960 121.223 -0.106 0.000 2.127 122 L HA 0.227 4.567 4.340 0.000 0.000 0.203 122 L C 0.872 177.722 176.870 -0.033 0.000 1.080 122 L CA 0.958 55.767 54.840 -0.053 0.000 0.768 122 L CB 0.295 42.344 42.059 -0.017 0.000 0.924 122 L HN 0.779 nan 8.230 nan 0.000 0.444 123 G N -1.691 107.093 108.800 -0.026 0.000 2.506 123 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 123 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 123 G C -1.532 173.371 174.900 0.004 0.000 1.425 123 G CA -0.265 44.831 45.100 -0.008 0.000 0.788 123 G HN -0.118 nan 8.290 nan 0.000 0.490 124 T N 0.170 114.734 114.554 0.016 0.000 3.105 124 T HA 0.569 4.919 4.350 0.000 0.000 0.321 124 T C -1.281 173.440 174.700 0.035 0.000 1.135 124 T CA -0.238 61.881 62.100 0.032 0.000 1.053 124 T CB 1.503 70.382 68.868 0.017 0.000 1.133 124 T HN 0.773 nan 8.240 nan 0.000 0.463 125 I N 2.561 123.162 120.570 0.052 0.000 2.512 125 I HA 0.761 4.931 4.170 0.000 0.000 0.287 125 I C -0.888 175.230 176.117 0.003 0.000 1.069 125 I CA -0.659 60.652 61.300 0.018 0.000 1.056 125 I CB 1.000 39.005 38.000 0.008 0.000 1.229 125 I HN 0.811 nan 8.210 nan 0.000 0.429 126 A N 4.865 127.679 122.820 -0.011 0.000 2.325 126 A HA 0.871 5.191 4.320 0.000 0.000 0.333 126 A C 0.064 177.619 177.584 -0.049 0.000 1.155 126 A CA 0.051 52.077 52.037 -0.019 0.000 0.814 126 A CB 1.386 20.389 19.000 0.006 0.000 1.206 126 A HN 0.856 nan 8.150 nan 0.000 0.482 127 G N -0.199 108.563 108.800 -0.062 0.000 3.441 127 G HA2 0.345 4.305 3.960 0.000 0.000 0.195 127 G HA3 0.345 4.305 3.960 0.000 0.000 0.195 127 G C 0.395 175.274 174.900 -0.036 0.000 1.633 127 G CA 0.915 45.975 45.100 -0.068 0.000 0.895 127 G HN 0.652 nan 8.290 nan 0.000 0.654 128 D N -1.055 119.328 120.400 -0.029 0.000 2.338 128 D HA 0.046 4.686 4.640 0.000 0.000 0.224 128 D C 0.840 177.143 176.300 0.004 0.000 0.967 128 D CA 1.254 55.248 54.000 -0.010 0.000 0.896 128 D CB 0.339 41.135 40.800 -0.007 0.000 1.028 128 D HN 0.295 nan 8.370 nan 0.000 0.493 129 D N -1.287 119.118 120.400 0.008 0.000 2.651 129 D HA 0.168 4.808 4.640 0.000 0.000 0.280 129 D C -0.750 175.567 176.300 0.029 0.000 1.496 129 D CA -0.230 53.790 54.000 0.034 0.000 0.792 129 D CB 0.148 40.983 40.800 0.057 0.000 1.144 129 D HN -0.090 nan 8.370 nan 0.000 0.470 130 T N 0.181 114.723 114.554 -0.019 0.000 2.923 130 T HA 0.608 4.958 4.350 0.000 0.000 0.311 130 T C -0.685 174.001 174.700 -0.024 0.000 1.183 130 T CA -0.549 61.505 62.100 -0.077 0.000 1.020 130 T CB 1.906 70.698 68.868 -0.127 0.000 1.165 130 T HN 0.046 nan 8.240 nan 0.000 0.482 131 I N 1.946 122.542 120.570 0.044 0.000 2.582 131 I HA 0.518 4.688 4.170 0.000 0.000 0.292 131 I C -1.365 174.933 176.117 0.303 0.000 1.066 131 I CA -0.862 60.508 61.300 0.117 0.000 1.053 131 I CB 1.927 39.988 38.000 0.102 0.000 1.241 131 I HN 0.443 nan 8.210 nan 0.000 0.421 132 F N 3.339 123.274 119.950 -0.025 0.000 2.402 132 F HA 0.468 4.995 4.527 -0.000 0.000 0.355 132 F C 0.465 176.262 175.800 -0.005 0.000 1.123 132 F CA -0.858 57.134 58.000 -0.014 0.000 1.021 132 F CB 1.834 40.826 39.000 -0.013 0.000 1.160 132 F HN 0.241 nan 8.300 nan 0.000 0.451 133 T N 2.664 117.283 114.554 0.109 0.000 2.841 133 T HA 0.551 4.901 4.350 0.000 0.000 0.283 133 T C -0.610 174.098 174.700 0.014 0.000 1.000 133 T CA -0.236 61.895 62.100 0.051 0.000 0.977 133 T CB 1.276 70.154 68.868 0.016 0.000 0.979 133 T HN 0.616 nan 8.240 nan 0.000 0.446 134 T N 5.243 119.803 114.554 0.010 0.000 2.887 134 T HA 0.691 5.041 4.350 0.000 0.000 0.288 134 T C -2.760 171.931 174.700 -0.015 0.000 1.021 134 T CA -1.928 60.173 62.100 0.002 0.000 1.000 134 T CB 1.655 70.536 68.868 0.022 0.000 1.034 134 T HN 0.517 nan 8.240 nan 0.000 0.467 135 P HA 0.329 nan 4.420 nan 0.000 0.271 135 P C -1.027 176.292 177.300 0.031 0.000 1.216 135 P CA -0.358 62.747 63.100 0.008 0.000 0.771 135 P CB 0.611 32.351 31.700 0.067 0.000 0.864 136 A N 3.658 126.476 122.820 -0.004 0.000 2.340 136 A HA 0.197 4.517 4.320 0.000 0.000 0.268 136 A C 0.486 178.237 177.584 0.278 0.000 1.100 136 A CA -0.426 51.651 52.037 0.067 0.000 0.803 136 A CB -0.461 18.510 19.000 -0.048 0.000 1.043 136 A HN 0.529 nan 8.150 nan 0.000 0.488 137 N N 0.271 119.088 118.700 0.194 0.000 2.365 137 N HA 0.347 5.087 4.740 0.000 0.000 0.265 137 N C 1.031 176.651 175.510 0.183 0.000 1.288 137 N CA 1.874 55.018 53.050 0.158 0.000 0.869 137 N CB 0.489 39.027 38.487 0.086 0.000 1.071 137 N HN 1.178 nan 8.380 nan 0.000 0.480 138 G N 1.188 110.018 108.800 0.051 0.000 2.205 138 G HA2 -0.169 3.791 3.960 0.000 0.000 0.180 138 G HA3 -0.169 3.791 3.960 0.000 0.000 0.180 138 G C -0.500 174.030 174.900 -0.616 0.000 1.004 138 G CA -0.548 44.397 45.100 -0.260 0.000 0.670 138 G HN 0.425 nan 8.290 nan 0.000 0.496 139 F N 1.498 121.441 119.950 -0.011 0.000 2.569 139 F HA 0.677 5.204 4.527 -0.000 0.000 0.312 139 F C 0.631 176.423 175.800 -0.013 0.000 1.109 139 F CA -0.294 57.697 58.000 -0.015 0.000 0.919 139 F CB 1.847 40.835 39.000 -0.021 0.000 1.211 139 F HN 0.209 nan 8.300 nan 0.000 0.446 140 T N -1.727 112.908 114.554 0.136 0.000 2.862 140 T HA 0.413 4.763 4.350 0.000 0.000 0.276 140 T C 1.003 175.749 174.700 0.076 0.000 0.974 140 T CA -0.683 61.466 62.100 0.082 0.000 0.966 140 T CB 1.362 70.256 68.868 0.044 0.000 1.072 140 T HN 0.313 nan 8.240 nan 0.000 0.538 141 V N 0.923 120.868 119.914 0.052 0.000 2.332 141 V HA -0.115 4.005 4.120 0.000 0.000 0.248 141 V C 2.818 178.873 176.094 -0.065 0.000 1.055 141 V CA 2.143 64.459 62.300 0.027 0.000 1.038 141 V CB -1.001 30.869 31.823 0.077 0.000 0.651 141 V HN 0.922 nan 8.190 nan 0.000 0.450 142 K N 0.309 120.666 120.400 -0.072 0.000 2.103 142 K HA -0.190 4.130 4.320 0.000 0.000 0.207 142 K C 1.751 178.319 176.600 -0.053 0.000 1.048 142 K CA 1.615 57.797 56.287 -0.175 0.000 0.930 142 K CB -0.441 32.032 32.500 -0.046 0.000 0.716 142 K HN 0.480 nan 8.250 nan 0.000 0.444 143 D N 0.258 120.665 120.400 0.013 0.000 2.087 143 D HA -0.195 4.445 4.640 0.000 0.000 0.192 143 D C 1.772 178.084 176.300 0.020 0.000 0.993 143 D CA 0.951 54.987 54.000 0.060 0.000 0.828 143 D CB -0.336 40.569 40.800 0.175 0.000 0.968 143 D HN 0.120 nan 8.370 nan 0.000 0.448 144 L N 0.310 121.538 121.223 0.007 0.000 2.081 144 L HA -0.248 4.092 4.340 0.000 0.000 0.212 144 L C 2.299 179.120 176.870 -0.082 0.000 1.080 144 L CA 1.639 56.444 54.840 -0.059 0.000 0.754 144 L CB -0.691 41.339 42.059 -0.049 0.000 0.893 144 L HN 0.113 nan 8.230 nan 0.000 0.433 145 Y N 1.315 121.469 120.300 -0.242 0.000 2.070 145 Y HA -0.255 4.295 4.550 0.000 0.000 0.279 145 Y C 2.603 178.362 175.900 -0.234 0.000 1.134 145 Y CA 2.032 59.945 58.100 -0.312 0.000 1.113 145 Y CB -0.309 37.761 38.460 -0.651 0.000 0.981 145 Y HN 0.200 nan 8.280 nan 0.000 0.487 146 E N 0.482 120.525 120.200 -0.261 0.000 2.160 146 E HA -0.217 4.133 4.350 0.000 0.000 0.195 146 E C 2.332 178.777 176.600 -0.259 0.000 0.991 146 E CA 1.088 57.305 56.400 -0.304 0.000 0.810 146 E CB -0.664 28.976 29.700 -0.101 0.000 0.742 146 E HN 0.615 nan 8.360 nan 0.000 0.466 147 A N 1.397 124.099 122.820 -0.197 0.000 1.873 147 A HA -0.145 4.175 4.320 0.000 0.000 0.215 147 A C 2.178 179.605 177.584 -0.260 0.000 1.186 147 A CA 0.970 52.900 52.037 -0.179 0.000 0.616 147 A CB -0.348 18.566 19.000 -0.143 0.000 0.823 147 A HN 0.110 nan 8.150 nan 0.000 0.442 148 I N 0.201 120.567 120.570 -0.340 0.000 2.226 148 I HA -0.207 3.963 4.170 0.000 0.000 0.245 148 I C 2.425 178.174 176.117 -0.613 0.000 1.100 148 I CA 1.143 62.138 61.300 -0.507 0.000 1.374 148 I CB -1.354 36.355 38.000 -0.485 0.000 1.057 148 I HN 0.295 nan 8.210 nan 0.000 0.413 149 L N 0.386 121.322 121.223 -0.479 0.000 2.141 149 L HA -0.200 4.140 4.340 0.000 0.000 0.209 149 L C 2.581 179.357 176.870 -0.158 0.000 1.094 149 L CA 1.380 56.039 54.840 -0.301 0.000 0.763 149 L CB -0.583 41.266 42.059 -0.351 0.000 0.908 149 L HN 0.390 nan 8.230 nan 0.000 0.437 150 E N 0.819 120.910 120.200 -0.182 0.000 2.047 150 E HA -0.260 4.090 4.350 0.000 0.000 0.191 150 E C 2.318 178.877 176.600 -0.067 0.000 0.987 150 E CA 1.072 57.412 56.400 -0.100 0.000 0.799 150 E CB -0.192 29.447 29.700 -0.102 0.000 0.752 150 E HN 0.385 nan 8.360 nan 0.000 0.449 151 L N 0.629 121.771 121.223 -0.135 0.000 2.127 151 L HA -0.049 4.291 4.340 0.000 0.000 0.211 151 L C 0.662 177.598 176.870 0.110 0.000 1.089 151 L CA 1.221 56.010 54.840 -0.084 0.000 0.757 151 L CB -0.599 41.332 42.059 -0.214 0.000 0.899 151 L HN 0.049 nan 8.230 nan 0.000 0.434 152 F N 0.000 119.919 119.950 -0.051 0.000 2.286 152 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 152 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 152 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574