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 3dbl_1_K DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LQLRGG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.282 176.300 -0.030 0.000 0.000 101 M CA 0.000 55.286 55.300 -0.023 0.000 0.000 101 M CB 0.000 32.584 32.600 -0.026 0.000 0.000 102 L N 7.200 128.406 121.223 -0.029 0.000 2.272 102 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 102 L C -0.382 176.462 176.870 -0.043 0.000 1.045 102 L CA -0.287 54.534 54.840 -0.033 0.000 0.842 102 L CB 0.837 42.882 42.059 -0.024 0.000 1.224 102 L HN 0.628 nan 8.230 nan 0.000 0.430 103 I N 0.543 121.078 120.570 -0.059 0.000 2.783 103 I HA 0.546 4.716 4.170 -0.000 0.000 0.312 103 I C -0.480 175.592 176.117 -0.075 0.000 0.988 103 I CA -0.788 60.464 61.300 -0.079 0.000 1.182 103 I CB 1.290 39.219 38.000 -0.117 0.000 1.368 103 I HN 0.406 nan 8.210 nan 0.000 0.511 104 K N 3.099 123.449 120.400 -0.083 0.000 2.318 104 K HA 0.708 5.028 4.320 -0.000 0.000 0.249 104 K C -1.275 175.254 176.600 -0.118 0.000 0.942 104 K CA -0.898 55.339 56.287 -0.082 0.000 0.808 104 K CB 2.753 35.215 32.500 -0.064 0.000 1.189 104 K HN 0.639 nan 8.250 nan 0.000 0.428 105 V N -0.780 119.065 119.914 -0.115 0.000 2.709 105 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 105 V C -1.222 174.792 176.094 -0.134 0.000 1.062 105 V CA -0.903 61.309 62.300 -0.147 0.000 0.901 105 V CB 1.730 33.488 31.823 -0.108 0.000 1.003 105 V HN 0.629 nan 8.190 nan 0.000 0.425 106 K N 2.977 123.263 120.400 -0.191 0.000 2.211 106 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 106 K C 0.181 176.771 176.600 -0.016 0.000 1.024 106 K CA -0.326 55.908 56.287 -0.090 0.000 0.887 106 K CB 1.673 34.138 32.500 -0.058 0.000 1.084 106 K HN 0.949 nan 8.250 nan 0.000 0.463 107 T N 1.821 116.374 114.554 -0.001 0.000 2.766 107 T HA 0.051 4.401 4.350 -0.000 0.000 0.295 107 T C 0.964 175.682 174.700 0.031 0.000 1.024 107 T CA -0.424 61.681 62.100 0.009 0.000 1.018 107 T CB 0.391 69.260 68.868 0.003 0.000 1.002 107 T HN 0.317 nan 8.240 nan 0.000 0.532 108 L N 2.646 123.884 121.223 0.025 0.000 2.675 108 L HA 0.147 4.487 4.340 -0.000 0.000 0.238 108 L C 2.104 178.989 176.870 0.025 0.000 1.155 108 L CA 1.408 56.265 54.840 0.029 0.000 0.881 108 L CB -0.923 41.149 42.059 0.021 0.000 1.008 108 L HN 0.910 nan 8.230 nan 0.000 0.443 109 T N -5.910 108.657 114.554 0.023 0.000 3.040 109 T HA 0.374 4.724 4.350 -0.000 0.000 0.266 109 T C 1.343 176.058 174.700 0.024 0.000 1.005 109 T CA 0.333 62.444 62.100 0.019 0.000 0.906 109 T CB 0.422 69.297 68.868 0.012 0.000 1.082 109 T HN 0.319 nan 8.240 nan 0.000 0.531 110 G N 1.990 110.811 108.800 0.035 0.000 2.176 110 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 110 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 110 G C 0.012 174.928 174.900 0.027 0.000 0.979 110 G CA 0.220 45.347 45.100 0.045 0.000 0.641 110 G HN 0.843 nan 8.290 nan 0.000 0.530 111 K N 1.317 121.726 120.400 0.014 0.000 2.419 111 K HA 0.235 4.555 4.320 -0.000 0.000 0.282 111 K C 0.270 176.866 176.600 -0.006 0.000 1.056 111 K CA 0.061 56.350 56.287 0.004 0.000 1.035 111 K CB 0.140 32.640 32.500 0.001 0.000 0.921 111 K HN 0.453 nan 8.250 nan 0.000 0.472 112 E N 5.163 125.357 120.200 -0.010 0.000 2.289 112 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 112 E C -0.458 176.127 176.600 -0.026 0.000 1.032 112 E CA -0.579 55.806 56.400 -0.025 0.000 0.854 112 E CB 0.624 30.312 29.700 -0.020 0.000 1.046 112 E HN 0.594 nan 8.360 nan 0.000 0.409 113 I N 0.742 121.289 120.570 -0.037 0.000 2.533 113 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 113 I C -0.699 175.393 176.117 -0.041 0.000 1.056 113 I CA -0.875 60.405 61.300 -0.033 0.000 1.057 113 I CB 1.962 39.943 38.000 -0.031 0.000 1.240 113 I HN 0.342 nan 8.210 nan 0.000 0.423 114 E N 6.985 127.165 120.200 -0.033 0.000 2.249 114 E HA 0.626 4.976 4.350 -0.000 0.000 0.280 114 E C -0.713 175.866 176.600 -0.035 0.000 1.016 114 E CA -0.653 55.726 56.400 -0.036 0.000 0.830 114 E CB 2.515 32.199 29.700 -0.027 0.000 1.081 114 E HN 0.680 nan 8.360 nan 0.000 0.395 115 I N -1.465 119.080 120.570 -0.041 0.000 2.969 115 I HA 0.466 4.636 4.170 -0.000 0.000 0.307 115 I C -0.944 175.150 176.117 -0.038 0.000 1.149 115 I CA -1.221 60.055 61.300 -0.039 0.000 1.008 115 I CB 2.416 40.389 38.000 -0.044 0.000 1.232 115 I HN 0.122 nan 8.210 nan 0.000 0.435 116 D N 4.460 124.841 120.400 -0.032 0.000 2.249 116 D HA 0.708 5.348 4.640 -0.000 0.000 0.246 116 D C -0.657 175.624 176.300 -0.032 0.000 1.114 116 D CA 0.280 54.263 54.000 -0.029 0.000 0.854 116 D CB 2.204 42.991 40.800 -0.022 0.000 1.132 116 D HN 0.361 nan 8.370 nan 0.000 0.461 117 I N 1.582 122.132 120.570 -0.034 0.000 2.841 117 I HA 0.149 4.319 4.170 -0.000 0.000 0.298 117 I C -0.435 175.665 176.117 -0.029 0.000 1.304 117 I CA -0.667 60.612 61.300 -0.034 0.000 1.019 117 I CB 2.461 40.432 38.000 -0.048 0.000 1.282 117 I HN 0.005 nan 8.210 nan 0.000 0.432 118 E N 4.514 124.701 120.200 -0.022 0.000 2.256 118 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 118 E C -2.100 174.493 176.600 -0.012 0.000 0.892 118 E CA -1.956 54.434 56.400 -0.016 0.000 0.775 118 E CB 1.582 31.276 29.700 -0.011 0.000 1.207 118 E HN 0.171 nan 8.360 nan 0.000 0.420 119 P HA -0.239 nan 4.420 nan 0.000 0.221 119 P C 1.018 178.322 177.300 0.007 0.000 1.149 119 P CA 1.808 64.908 63.100 -0.000 0.000 0.824 119 P CB 0.322 32.023 31.700 0.002 0.000 0.763 120 T N -3.492 111.064 114.554 0.004 0.000 3.001 120 T HA 0.074 4.424 4.350 -0.000 0.000 0.251 120 T C 0.158 174.863 174.700 0.008 0.000 1.040 120 T CA -0.250 61.855 62.100 0.008 0.000 0.985 120 T CB -0.464 68.407 68.868 0.006 0.000 1.011 120 T HN -0.004 nan 8.240 nan 0.000 0.509 121 D N 2.266 122.667 120.400 0.002 0.000 2.400 121 D HA 0.211 4.851 4.640 -0.000 0.000 0.238 121 D C 0.267 176.571 176.300 0.007 0.000 1.157 121 D CA 0.392 54.391 54.000 -0.001 0.000 0.889 121 D CB 0.725 41.518 40.800 -0.011 0.000 1.199 121 D HN 0.262 nan 8.370 nan 0.000 0.436 122 K N 0.510 120.914 120.400 0.007 0.000 2.126 122 K HA 0.186 4.506 4.320 -0.000 0.000 0.257 122 K C 0.886 177.486 176.600 -0.001 0.000 1.007 122 K CA -0.760 55.537 56.287 0.016 0.000 0.928 122 K CB 1.198 33.708 32.500 0.017 0.000 1.013 122 K HN 0.120 nan 8.250 nan 0.000 0.473 123 V N 1.362 121.276 119.914 -0.001 0.000 2.380 123 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 123 V C 2.279 178.351 176.094 -0.037 0.000 1.063 123 V CA 1.987 64.259 62.300 -0.046 0.000 1.055 123 V CB -0.662 31.115 31.823 -0.077 0.000 0.657 123 V HN 0.890 nan 8.190 nan 0.000 0.455 124 E N 0.190 120.381 120.200 -0.016 0.000 2.147 124 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 124 E C 2.437 179.027 176.600 -0.016 0.000 1.005 124 E CA 1.881 58.274 56.400 -0.012 0.000 0.810 124 E CB -0.085 29.614 29.700 -0.001 0.000 0.736 124 E HN 0.540 nan 8.360 nan 0.000 0.460 125 R N 0.060 120.550 120.500 -0.016 0.000 2.075 125 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 125 R C 2.523 178.807 176.300 -0.027 0.000 1.114 125 R CA 0.804 56.894 56.100 -0.018 0.000 0.972 125 R CB -0.118 30.173 30.300 -0.015 0.000 0.869 125 R HN 0.223 nan 8.270 nan 0.000 0.437 126 I N 1.299 121.847 120.570 -0.036 0.000 2.236 126 I HA -0.354 3.816 4.170 -0.000 0.000 0.249 126 I C 1.994 178.084 176.117 -0.045 0.000 1.102 126 I CA 1.598 62.868 61.300 -0.049 0.000 1.365 126 I CB -0.202 37.756 38.000 -0.071 0.000 1.051 126 I HN 0.206 nan 8.210 nan 0.000 0.420 127 K N 0.338 120.714 120.400 -0.039 0.000 2.148 127 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 127 K C 1.949 178.534 176.600 -0.025 0.000 1.050 127 K CA 1.124 57.391 56.287 -0.033 0.000 0.942 127 K CB -0.081 32.402 32.500 -0.028 0.000 0.724 127 K HN 0.413 nan 8.250 nan 0.000 0.446 128 E N 0.331 120.518 120.200 -0.022 0.000 2.072 128 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 128 E C 2.048 178.636 176.600 -0.019 0.000 0.982 128 E CA 0.549 56.938 56.400 -0.018 0.000 0.803 128 E CB 0.184 29.875 29.700 -0.015 0.000 0.755 128 E HN 0.152 nan 8.360 nan 0.000 0.453 129 R N 0.554 121.040 120.500 -0.024 0.000 2.091 129 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 129 R C 2.387 178.672 176.300 -0.026 0.000 1.136 129 R CA 0.789 56.875 56.100 -0.025 0.000 0.959 129 R CB -1.142 29.139 30.300 -0.030 0.000 0.856 129 R HN 0.134 nan 8.270 nan 0.000 0.437 130 V N 1.460 121.357 119.914 -0.029 0.000 2.295 130 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 130 V C 2.538 178.620 176.094 -0.021 0.000 1.049 130 V CA 2.039 64.322 62.300 -0.028 0.000 1.024 130 V CB -0.521 31.283 31.823 -0.032 0.000 0.648 130 V HN 0.408 nan 8.190 nan 0.000 0.447 131 E N 0.067 120.256 120.200 -0.018 0.000 2.085 131 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 131 E C 2.180 178.772 176.600 -0.013 0.000 0.994 131 E CA 1.737 58.129 56.400 -0.014 0.000 0.801 131 E CB -0.148 29.545 29.700 -0.012 0.000 0.743 131 E HN 0.690 nan 8.360 nan 0.000 0.453 132 E N 0.159 120.351 120.200 -0.014 0.000 2.055 132 E HA -0.264 4.086 4.350 -0.000 0.000 0.209 132 E C 2.185 178.778 176.600 -0.012 0.000 1.036 132 E CA 1.715 58.108 56.400 -0.013 0.000 0.849 132 E CB 0.074 29.765 29.700 -0.014 0.000 0.767 132 E HN 0.115 nan 8.360 nan 0.000 0.461 133 K N 0.141 120.532 120.400 -0.014 0.000 1.985 133 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 133 K C 2.217 178.809 176.600 -0.012 0.000 1.047 133 K CA 1.251 57.529 56.287 -0.014 0.000 0.932 133 K CB -0.266 32.224 32.500 -0.017 0.000 0.716 133 K HN 0.028 nan 8.250 nan 0.000 0.439 134 E N -0.886 119.307 120.200 -0.013 0.000 2.060 134 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 134 E C 0.761 177.356 176.600 -0.008 0.000 0.974 134 E CA 1.176 57.569 56.400 -0.011 0.000 0.808 134 E CB 0.141 29.834 29.700 -0.012 0.000 0.768 134 E HN 0.491 nan 8.360 nan 0.000 0.453 135 G N 0.118 108.912 108.800 -0.009 0.000 2.131 135 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.201 135 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.201 135 G C -0.002 174.894 174.900 -0.006 0.000 1.000 135 G CA 0.115 45.211 45.100 -0.007 0.000 0.680 135 G HN 0.186 nan 8.290 nan 0.000 0.514 136 I N 1.487 122.053 120.570 -0.007 0.000 2.312 136 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 136 I C -1.985 174.128 176.117 -0.007 0.000 1.031 136 I CA -2.232 59.064 61.300 -0.006 0.000 1.293 136 I CB 1.255 39.251 38.000 -0.007 0.000 1.403 136 I HN -0.161 nan 8.210 nan 0.000 0.484 137 P HA 0.027 nan 4.420 nan 0.000 0.257 137 P C -1.938 175.358 177.300 -0.006 0.000 1.189 137 P CA -0.758 62.339 63.100 -0.005 0.000 0.780 137 P CB 0.119 31.817 31.700 -0.003 0.000 0.772 138 P HA -0.279 nan 4.420 nan 0.000 0.218 138 P C 1.318 178.614 177.300 -0.007 0.000 1.147 138 P CA 1.602 64.697 63.100 -0.009 0.000 0.827 138 P CB -0.311 31.383 31.700 -0.009 0.000 0.778 139 Q N -0.026 119.772 119.800 -0.004 0.000 2.297 139 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 139 Q C 1.677 177.676 176.000 -0.001 0.000 0.962 139 Q CA 0.893 56.695 55.803 -0.002 0.000 0.879 139 Q CB -0.739 27.999 28.738 -0.001 0.000 0.947 139 Q HN 0.464 nan 8.270 nan 0.000 0.462 140 Q N 0.198 119.997 119.800 -0.002 0.000 2.219 140 Q HA 0.208 4.548 4.340 -0.000 0.000 0.209 140 Q C -0.161 175.838 176.000 -0.001 0.000 0.854 140 Q CA -0.261 55.542 55.803 -0.000 0.000 0.960 140 Q CB 0.409 29.147 28.738 0.000 0.000 1.116 140 Q HN 0.295 nan 8.270 nan 0.000 0.500 141 Q N 1.485 121.283 119.800 -0.004 0.000 2.261 141 Q HA 0.328 4.668 4.340 -0.000 0.000 0.252 141 Q C -0.680 175.316 176.000 -0.006 0.000 0.915 141 Q CA -0.244 55.555 55.803 -0.006 0.000 0.915 141 Q CB 0.984 29.714 28.738 -0.013 0.000 1.204 141 Q HN 0.077 nan 8.270 nan 0.000 0.421 142 R N 3.182 123.681 120.500 -0.002 0.000 2.468 142 R HA 0.399 4.739 4.340 -0.000 0.000 0.302 142 R C -1.031 175.270 176.300 0.002 0.000 1.041 142 R CA -0.396 55.703 56.100 -0.000 0.000 0.899 142 R CB 0.649 30.953 30.300 0.007 0.000 1.167 142 R HN 0.592 nan 8.270 nan 0.000 0.483 143 L N 3.292 124.505 121.223 -0.017 0.000 2.357 143 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 143 L C -0.104 176.766 176.870 -0.001 0.000 1.080 143 L CA -0.835 53.994 54.840 -0.018 0.000 0.803 143 L CB 0.927 42.945 42.059 -0.069 0.000 1.174 143 L HN 0.318 nan 8.230 nan 0.000 0.443 144 I N 2.379 122.983 120.570 0.056 0.000 2.619 144 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 144 I C -1.408 174.828 176.117 0.198 0.000 1.100 144 I CA -0.305 61.051 61.300 0.093 0.000 1.043 144 I CB 1.920 39.971 38.000 0.084 0.000 1.239 144 I HN 0.294 nan 8.210 nan 0.000 0.420 145 Y N 5.415 125.731 120.300 0.027 0.000 2.307 145 Y HA 0.419 4.969 4.550 -0.000 0.000 0.323 145 Y C 0.193 176.148 175.900 0.091 0.000 1.100 145 Y CA -0.919 57.216 58.100 0.059 0.000 1.140 145 Y CB 1.596 40.064 38.460 0.013 0.000 1.159 145 Y HN 0.614 nan 8.280 nan 0.000 0.436 146 S N 3.171 118.611 115.700 -0.433 0.000 3.672 146 S HA -0.168 4.302 4.470 -0.000 0.000 0.319 146 S C 1.230 175.763 174.600 -0.112 0.000 1.151 146 S CA 1.456 59.455 58.200 -0.335 0.000 0.911 146 S CB -1.802 61.154 63.200 -0.408 0.000 0.939 146 S HN 2.279 nan 8.310 nan 0.000 0.524 147 G N 0.183 108.950 108.800 -0.055 0.000 2.245 147 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 147 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 147 G C -0.090 174.829 174.900 0.032 0.000 0.985 147 G CA 0.808 45.901 45.100 -0.013 0.000 0.625 147 G HN 0.687 nan 8.290 nan 0.000 0.536 148 K N 1.569 122.013 120.400 0.073 0.000 2.297 148 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 148 K C 0.775 177.461 176.600 0.145 0.000 1.053 148 K CA -0.195 56.186 56.287 0.157 0.000 0.940 148 K CB 0.561 33.240 32.500 0.299 0.000 1.019 148 K HN 0.620 nan 8.250 nan 0.000 0.475 149 Q N 4.087 123.959 119.800 0.119 0.000 2.369 149 Q HA 0.160 4.500 4.340 -0.000 0.000 0.247 149 Q C -0.412 175.618 176.000 0.051 0.000 1.083 149 Q CA -0.144 55.697 55.803 0.064 0.000 0.905 149 Q CB 0.300 29.069 28.738 0.052 0.000 1.305 149 Q HN 0.446 nan 8.270 nan 0.000 0.465 150 M N 3.364 122.889 119.600 -0.126 0.000 2.611 150 M HA -0.058 4.422 4.480 -0.000 0.000 0.361 150 M C 0.323 176.551 176.300 -0.120 0.000 1.761 150 M CA 0.379 55.434 55.300 -0.408 0.000 1.145 150 M CB -0.267 31.993 32.600 -0.566 0.000 2.121 150 M HN 0.593 nan 8.290 nan 0.000 0.465 151 N N 4.698 123.451 118.700 0.088 0.000 2.416 151 N HA -0.046 4.694 4.740 -0.000 0.000 0.265 151 N C 0.153 175.707 175.510 0.072 0.000 1.195 151 N CA -0.029 53.089 53.050 0.114 0.000 0.943 151 N CB 0.667 39.267 38.487 0.189 0.000 1.115 151 N HN 0.590 nan 8.380 nan 0.000 0.481 152 D N 2.100 122.515 120.400 0.025 0.000 2.370 152 D HA -0.117 4.523 4.640 -0.000 0.000 0.256 152 D C 0.389 176.707 176.300 0.031 0.000 1.197 152 D CA 0.381 54.389 54.000 0.012 0.000 0.922 152 D CB 0.378 41.176 40.800 -0.004 0.000 0.911 152 D HN 0.481 nan 8.370 nan 0.000 0.517 153 E N -0.102 120.132 120.200 0.056 0.000 2.536 153 E HA 0.125 4.475 4.350 -0.000 0.000 0.220 153 E C 0.492 177.132 176.600 0.067 0.000 0.876 153 E CA 0.040 56.470 56.400 0.050 0.000 1.190 153 E CB 0.630 30.354 29.700 0.041 0.000 1.191 153 E HN 0.103 nan 8.360 nan 0.000 0.557 154 K N -0.532 119.937 120.400 0.115 0.000 2.731 154 K HA 0.334 4.654 4.320 -0.000 0.000 0.284 154 K C 0.140 176.825 176.600 0.142 0.000 1.027 154 K CA -0.098 56.272 56.287 0.139 0.000 1.040 154 K CB 0.382 33.021 32.500 0.232 0.000 1.334 154 K HN -0.087 nan 8.250 nan 0.000 0.498 155 T N -1.672 112.983 114.554 0.169 0.000 2.887 155 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 155 T C 0.529 175.350 174.700 0.202 0.000 1.087 155 T CA -0.134 62.045 62.100 0.132 0.000 1.009 155 T CB 1.614 70.523 68.868 0.069 0.000 1.203 155 T HN 0.503 nan 8.240 nan 0.000 0.518 156 A N 1.271 124.157 122.820 0.110 0.000 1.940 156 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 156 A C 2.368 180.023 177.584 0.118 0.000 1.176 156 A CA 2.232 54.323 52.037 0.090 0.000 0.631 156 A CB -1.147 17.851 19.000 -0.003 0.000 0.814 156 A HN 1.050 nan 8.150 nan 0.000 0.446 157 A N -0.286 122.581 122.820 0.079 0.000 2.121 157 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 157 A C 1.479 179.090 177.584 0.046 0.000 1.154 157 A CA 1.530 53.599 52.037 0.053 0.000 0.679 157 A CB -0.346 18.671 19.000 0.029 0.000 0.795 157 A HN 0.498 nan 8.150 nan 0.000 0.458 158 D N -1.445 118.986 120.400 0.051 0.000 2.249 158 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 158 D C 0.452 176.633 176.300 -0.198 0.000 0.962 158 D CA 0.964 54.906 54.000 -0.096 0.000 0.860 158 D CB -0.225 40.470 40.800 -0.176 0.000 0.955 158 D HN 0.635 nan 8.370 nan 0.000 0.505 159 Y N 0.695 121.033 120.300 0.065 0.000 2.532 159 Y HA 0.198 4.748 4.550 -0.000 0.000 0.283 159 Y C 0.271 176.283 175.900 0.187 0.000 1.181 159 Y CA -0.365 57.818 58.100 0.139 0.000 1.256 159 Y CB -0.073 38.490 38.460 0.171 0.000 1.112 159 Y HN -0.234 nan 8.280 nan 0.000 0.521 160 K N 0.130 120.646 120.400 0.192 0.000 3.071 160 K HA -0.227 4.093 4.320 -0.000 0.000 0.265 160 K C -0.488 176.206 176.600 0.157 0.000 1.060 160 K CA 0.468 56.850 56.287 0.159 0.000 0.767 160 K CB -2.113 30.488 32.500 0.168 0.000 1.241 160 K HN 0.405 nan 8.250 nan 0.000 0.486 161 I N 1.757 122.357 120.570 0.049 0.000 2.533 161 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 161 I C 1.124 177.203 176.117 -0.063 0.000 1.109 161 I CA -0.027 61.188 61.300 -0.141 0.000 1.412 161 I CB 0.310 38.161 38.000 -0.248 0.000 1.396 161 I HN 0.134 nan 8.210 nan 0.000 0.543 162 L N 4.469 125.661 121.223 -0.051 0.000 2.670 162 L HA 0.574 4.914 4.340 -0.000 0.000 0.251 162 L C 1.772 178.624 176.870 -0.031 0.000 1.548 162 L CA -0.488 54.342 54.840 -0.017 0.000 1.643 162 L CB -0.222 41.850 42.059 0.022 0.000 2.174 162 L HN 0.626 nan 8.230 nan 0.000 0.585 163 G N -0.267 108.527 108.800 -0.010 0.000 2.806 163 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 163 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 163 G C 0.889 175.778 174.900 -0.018 0.000 1.331 163 G CA 0.733 45.825 45.100 -0.012 0.000 0.807 163 G HN 0.704 nan 8.290 nan 0.000 0.644 164 G N 0.280 109.079 108.800 -0.002 0.000 3.709 164 G HA2 0.420 4.380 3.960 -0.000 0.000 0.272 164 G HA3 0.420 4.380 3.960 -0.000 0.000 0.272 164 G C 0.114 175.020 174.900 0.009 0.000 1.259 164 G CA -0.031 45.069 45.100 -0.001 0.000 1.512 164 G HN 0.341 nan 8.290 nan 0.000 0.625 165 S N -0.111 115.575 115.700 -0.022 0.000 2.528 165 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 165 S C 0.328 174.901 174.600 -0.045 0.000 1.297 165 S CA -0.323 57.862 58.200 -0.025 0.000 1.052 165 S CB 1.746 64.806 63.200 -0.233 0.000 0.917 165 S HN 0.180 nan 8.310 nan 0.000 0.492 166 V N 5.469 125.427 119.914 0.074 0.000 2.370 166 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 166 V C -0.083 176.019 176.094 0.014 0.000 1.029 166 V CA -0.597 61.694 62.300 -0.015 0.000 0.870 166 V CB 0.631 32.454 31.823 -0.000 0.000 0.984 166 V HN 0.689 nan 8.190 nan 0.000 0.451 167 L N 4.623 125.749 121.223 -0.161 0.000 2.334 167 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 167 L C -0.826 175.870 176.870 -0.291 0.000 1.013 167 L CA -0.722 54.071 54.840 -0.078 0.000 0.816 167 L CB 1.815 43.812 42.059 -0.103 0.000 1.278 167 L HN 0.665 nan 8.230 nan 0.000 0.431 168 H N 1.779 120.880 119.070 0.051 0.000 2.529 168 H HA 0.450 5.006 4.556 -0.000 0.000 0.348 168 H C -0.967 174.367 175.328 0.010 0.000 1.079 168 H CA -0.645 55.419 56.048 0.026 0.000 1.198 168 H CB 1.754 31.533 29.762 0.028 0.000 1.521 168 H HN 0.238 nan 8.280 nan 0.000 0.514 169 L N 3.280 124.557 121.223 0.091 0.000 2.319 169 L HA 0.277 4.617 4.340 -0.000 0.000 0.280 169 L C -0.036 176.872 176.870 0.064 0.000 1.099 169 L CA 0.193 55.063 54.840 0.049 0.000 0.828 169 L CB 0.702 42.774 42.059 0.021 0.000 1.150 169 L HN 0.427 nan 8.230 nan 0.000 0.442 170 V N 4.256 124.197 119.914 0.045 0.000 3.166 170 V HA 0.691 4.811 4.120 -0.000 0.000 0.317 170 V C -1.045 175.061 176.094 0.020 0.000 1.136 170 V CA -0.722 61.599 62.300 0.034 0.000 1.035 170 V CB 2.607 34.450 31.823 0.032 0.000 1.110 170 V HN 0.531 nan 8.190 nan 0.000 0.450 171 L N 2.076 123.307 121.223 0.015 0.000 2.506 171 L HA 0.543 4.883 4.340 -0.000 0.000 0.257 171 L C -0.863 176.012 176.870 0.007 0.000 0.964 171 L CA -0.126 54.720 54.840 0.010 0.000 0.836 171 L CB 2.113 44.178 42.059 0.009 0.000 1.384 171 L HN 0.749 nan 8.230 nan 0.000 0.410 172 Q N 2.771 122.575 119.800 0.006 0.000 2.325 172 Q HA 0.716 5.056 4.340 -0.000 0.000 0.270 172 Q C -1.627 174.375 176.000 0.004 0.000 1.020 172 Q CA -0.603 55.203 55.803 0.005 0.000 0.785 172 Q CB 1.709 30.450 28.738 0.005 0.000 1.259 172 Q HN 0.614 nan 8.270 nan 0.000 0.452 173 L N 2.449 123.674 121.223 0.003 0.000 2.387 173 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 173 L C 0.942 177.813 176.870 0.002 0.000 1.059 173 L CA -0.369 54.473 54.840 0.003 0.000 0.801 173 L CB 1.084 43.144 42.059 0.002 0.000 1.223 173 L HN 0.640 nan 8.230 nan 0.000 0.456 174 R N 0.331 120.832 120.500 0.002 0.000 2.287 174 R HA 0.232 4.572 4.340 -0.000 0.000 0.197 174 R C 0.779 177.080 176.300 0.002 0.000 0.900 174 R CA 0.122 56.223 56.100 0.002 0.000 1.052 174 R CB 0.079 30.381 30.300 0.002 0.000 1.117 174 R HN 0.757 nan 8.270 nan 0.000 0.568 175 G N 0.495 109.296 108.800 0.001 0.000 2.554 175 G HA2 0.369 4.329 3.960 -0.000 0.000 0.238 175 G HA3 0.369 4.329 3.960 -0.000 0.000 0.238 175 G C -0.089 174.812 174.900 0.001 0.000 1.259 175 G CA 0.128 45.229 45.100 0.001 0.000 0.843 175 G HN 0.244 nan 8.290 nan 0.000 0.582 176 G N 0.000 108.800 108.800 0.001 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 176 G CA 0.000 45.100 45.100 0.000 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925