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 2aoj_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.314 177.300 0.023 0.000 1.155 101 P CA 0.000 63.122 63.100 0.037 0.000 0.800 101 P CB 0.000 31.715 31.700 0.026 0.000 0.726 102 Q N 2.251 122.069 119.800 0.031 0.000 2.372 102 Q HA 0.597 4.936 4.340 -0.002 0.000 0.259 102 Q C -0.972 175.052 176.000 0.039 0.000 0.993 102 Q CA -0.405 55.418 55.803 0.032 0.000 0.854 102 Q CB 0.658 29.420 28.738 0.040 0.000 1.231 102 Q HN 0.400 nan 8.270 nan 0.000 0.462 103 I N 4.467 125.056 120.570 0.031 0.000 2.354 103 I HA 0.247 4.416 4.170 -0.002 0.000 0.286 103 I C 0.608 176.745 176.117 0.032 0.000 1.007 103 I CA -0.669 60.651 61.300 0.033 0.000 1.167 103 I CB 1.465 39.474 38.000 0.015 0.000 1.320 103 I HN 0.666 nan 8.210 nan 0.000 0.458 104 T N 3.662 118.258 114.554 0.070 0.000 2.788 104 T HA 0.477 4.826 4.350 -0.002 0.000 0.280 104 T C 0.442 175.128 174.700 -0.025 0.000 0.984 104 T CA -0.530 61.604 62.100 0.057 0.000 0.972 104 T CB 1.427 70.449 68.868 0.256 0.000 1.039 104 T HN 0.493 nan 8.240 nan 0.000 0.530 105 L N -0.439 120.641 121.223 -0.238 0.000 3.168 105 L HA 0.338 4.677 4.340 -0.002 0.000 0.277 105 L C 0.929 177.650 176.870 -0.249 0.000 1.245 105 L CA -0.564 54.137 54.840 -0.233 0.000 1.035 105 L CB -0.084 41.810 42.059 -0.274 0.000 1.399 105 L HN 0.755 nan 8.230 nan 0.000 0.580 106 W N 0.646 121.941 121.300 -0.008 0.000 2.402 106 W HA -0.019 4.641 4.660 -0.001 0.000 0.286 106 W C 1.157 177.671 176.519 -0.008 0.000 1.221 106 W CA 0.333 57.673 57.345 -0.008 0.000 1.257 106 W CB 0.143 29.599 29.460 -0.006 0.000 1.120 106 W HN -0.098 nan 8.180 nan 0.000 0.551 107 K N 0.629 121.132 120.400 0.172 0.000 2.295 107 K HA 0.382 4.701 4.320 -0.002 0.000 0.239 107 K C -0.013 176.611 176.600 0.039 0.000 0.991 107 K CA -1.115 55.228 56.287 0.094 0.000 0.845 107 K CB 1.266 33.821 32.500 0.091 0.000 1.197 107 K HN -0.197 nan 8.250 nan 0.000 0.441 108 R N 1.957 122.471 120.500 0.024 0.000 2.585 108 R HA 0.022 4.361 4.340 -0.002 0.000 0.275 108 R C -1.878 174.426 176.300 0.008 0.000 1.018 108 R CA -1.006 55.097 56.100 0.005 0.000 1.072 108 R CB -0.177 30.125 30.300 0.003 0.000 0.953 108 R HN 0.263 nan 8.270 nan 0.000 0.419 109 P HA 0.075 nan 4.420 nan 0.000 0.237 109 P C -0.718 176.583 177.300 0.001 0.000 1.788 109 P CA 0.192 63.292 63.100 -0.000 0.000 1.061 109 P CB 0.095 31.788 31.700 -0.012 0.000 1.967 110 L N 2.962 124.189 121.223 0.008 0.000 2.292 110 L HA 0.451 4.790 4.340 -0.002 0.000 0.284 110 L C 0.902 177.778 176.870 0.010 0.000 1.065 110 L CA -0.756 54.088 54.840 0.007 0.000 0.806 110 L CB 1.495 43.559 42.059 0.008 0.000 1.175 110 L HN 0.108 nan 8.230 nan 0.000 0.431 111 V N -0.495 119.424 119.914 0.009 0.000 3.141 111 V HA 0.623 4.742 4.120 -0.002 0.000 0.312 111 V C -0.066 176.036 176.094 0.013 0.000 1.157 111 V CA -0.663 61.645 62.300 0.013 0.000 1.041 111 V CB 1.940 33.771 31.823 0.014 0.000 1.071 111 V HN 0.615 nan 8.190 nan 0.000 0.441 112 T N 3.736 118.300 114.554 0.017 0.000 2.856 112 T HA 0.678 5.027 4.350 -0.002 0.000 0.292 112 T C 0.004 174.715 174.700 0.018 0.000 0.980 112 T CA 0.085 62.193 62.100 0.015 0.000 1.091 112 T CB 0.605 69.482 68.868 0.015 0.000 0.936 112 T HN 0.930 nan 8.240 nan 0.000 0.503 113 I N -0.295 120.282 120.570 0.012 0.000 2.910 113 I HA 0.786 4.954 4.170 -0.002 0.000 0.310 113 I C -0.642 175.480 176.117 0.008 0.000 1.043 113 I CA -1.252 60.055 61.300 0.013 0.000 1.053 113 I CB 2.149 40.154 38.000 0.009 0.000 1.242 113 I HN 0.368 nan 8.210 nan 0.000 0.452 114 K N 4.622 125.027 120.400 0.008 0.000 2.463 114 K HA 0.672 4.991 4.320 -0.002 0.000 0.255 114 K C -1.910 174.688 176.600 -0.003 0.000 0.942 114 K CA -0.674 55.614 56.287 0.001 0.000 0.814 114 K CB 2.243 34.745 32.500 0.003 0.000 1.122 114 K HN 0.829 nan 8.250 nan 0.000 0.425 115 I N 2.719 123.281 120.570 -0.012 0.000 2.571 115 I HA 0.359 4.528 4.170 -0.002 0.000 0.289 115 I C 0.265 176.364 176.117 -0.029 0.000 1.115 115 I CA 0.076 61.364 61.300 -0.020 0.000 1.045 115 I CB 1.768 39.752 38.000 -0.027 0.000 1.238 115 I HN 0.886 nan 8.210 nan 0.000 0.424 116 G N 4.651 113.433 108.800 -0.030 0.000 2.249 116 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.273 116 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.273 116 G C 1.033 175.919 174.900 -0.023 0.000 1.036 116 G CA 0.480 45.561 45.100 -0.032 0.000 0.824 116 G HN 2.076 nan 8.290 nan 0.000 0.504 117 G N -2.043 106.748 108.800 -0.016 0.000 2.184 117 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.264 117 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.264 117 G C 0.254 175.147 174.900 -0.012 0.000 0.975 117 G CA 1.179 46.272 45.100 -0.012 0.000 0.642 117 G HN 1.283 nan 8.290 nan 0.000 0.536 118 Q N -0.286 119.505 119.800 -0.015 0.000 2.274 118 Q HA 0.691 5.030 4.340 -0.002 0.000 0.260 118 Q C 0.131 176.124 176.000 -0.011 0.000 0.974 118 Q CA -0.804 54.991 55.803 -0.014 0.000 0.876 118 Q CB 1.963 30.689 28.738 -0.020 0.000 1.297 118 Q HN 0.330 nan 8.270 nan 0.000 0.446 119 L N 2.444 123.662 121.223 -0.008 0.000 2.305 119 L HA 0.434 4.773 4.340 -0.002 0.000 0.281 119 L C -0.077 176.789 176.870 -0.006 0.000 1.085 119 L CA -0.052 54.785 54.840 -0.004 0.000 0.813 119 L CB 0.464 42.522 42.059 -0.002 0.000 1.157 119 L HN 0.471 nan 8.230 nan 0.000 0.436 120 K N 2.014 122.411 120.400 -0.005 0.000 2.480 120 K HA 0.464 4.783 4.320 -0.002 0.000 0.258 120 K C -1.194 175.405 176.600 -0.002 0.000 0.990 120 K CA -1.045 55.239 56.287 -0.006 0.000 0.857 120 K CB 2.263 34.757 32.500 -0.010 0.000 1.384 120 K HN 0.311 nan 8.250 nan 0.000 0.446 121 E N 0.835 121.034 120.200 -0.002 0.000 2.249 121 E HA 0.586 4.935 4.350 -0.002 0.000 0.280 121 E C -0.995 175.605 176.600 -0.001 0.000 1.016 121 E CA -0.414 55.987 56.400 0.001 0.000 0.830 121 E CB 1.859 31.560 29.700 0.001 0.000 1.081 121 E HN 0.668 nan 8.360 nan 0.000 0.395 122 A N 2.316 125.136 122.820 0.001 0.000 2.587 122 A HA 0.550 4.869 4.320 -0.002 0.000 0.293 122 A C -1.581 176.002 177.584 -0.001 0.000 1.087 122 A CA -0.710 51.327 52.037 -0.001 0.000 0.692 122 A CB 1.215 20.215 19.000 -0.000 0.000 1.291 122 A HN 0.404 nan 8.150 nan 0.000 0.407 123 L N 1.399 122.620 121.223 -0.003 0.000 2.275 123 L HA 0.554 4.893 4.340 -0.002 0.000 0.288 123 L C -0.708 176.157 176.870 -0.008 0.000 1.046 123 L CA -0.275 54.561 54.840 -0.006 0.000 0.805 123 L CB 0.677 42.731 42.059 -0.008 0.000 1.193 123 L HN 0.579 nan 8.230 nan 0.000 0.426 124 L N 4.985 126.202 121.223 -0.010 0.000 2.369 124 L HA 0.274 4.613 4.340 -0.002 0.000 0.279 124 L C -0.389 176.471 176.870 -0.016 0.000 1.108 124 L CA 0.003 54.835 54.840 -0.014 0.000 0.852 124 L CB 0.337 42.385 42.059 -0.018 0.000 1.169 124 L HN 0.580 nan 8.230 nan 0.000 0.452 125 D N 1.928 122.320 120.400 -0.014 0.000 2.440 125 D HA 0.111 4.750 4.640 -0.002 0.000 0.252 125 D C 1.113 177.405 176.300 -0.013 0.000 1.180 125 D CA -0.394 53.597 54.000 -0.015 0.000 0.894 125 D CB 1.520 42.313 40.800 -0.012 0.000 1.111 125 D HN 0.585 nan 8.370 nan 0.000 0.544 126 T N -0.206 114.339 114.554 -0.015 0.000 3.051 126 T HA 0.031 4.380 4.350 -0.002 0.000 0.269 126 T C 1.608 176.303 174.700 -0.008 0.000 1.127 126 T CA 0.612 62.706 62.100 -0.009 0.000 1.107 126 T CB 0.095 68.959 68.868 -0.007 0.000 0.898 126 T HN 0.307 nan 8.240 nan 0.000 0.517 127 G N 0.459 109.252 108.800 -0.013 0.000 3.141 127 G HA2 0.535 4.494 3.960 -0.002 0.000 0.218 127 G HA3 0.535 4.494 3.960 -0.002 0.000 0.218 127 G C 0.332 175.227 174.900 -0.008 0.000 1.170 127 G CA -0.015 45.078 45.100 -0.013 0.000 0.769 127 G HN 0.799 nan 8.290 nan 0.000 0.546 128 A N 0.223 123.041 122.820 -0.004 0.000 2.303 128 A HA 0.562 4.881 4.320 -0.002 0.000 0.320 128 A C 0.556 178.144 177.584 0.008 0.000 1.192 128 A CA -0.510 51.529 52.037 0.002 0.000 0.821 128 A CB 1.089 20.090 19.000 0.002 0.000 1.188 128 A HN 0.021 nan 8.150 nan 0.000 0.492 129 D N 0.814 121.223 120.400 0.014 0.000 2.144 129 D HA -0.033 4.606 4.640 -0.002 0.000 0.200 129 D C 0.057 176.368 176.300 0.020 0.000 0.978 129 D CA 1.566 55.577 54.000 0.018 0.000 0.833 129 D CB 0.265 41.079 40.800 0.024 0.000 0.961 129 D HN 0.641 nan 8.370 nan 0.000 0.470 130 D N -0.693 119.721 120.400 0.023 0.000 2.450 130 D HA 0.278 4.917 4.640 -0.002 0.000 0.238 130 D C -0.405 175.910 176.300 0.024 0.000 1.020 130 D CA -0.350 53.667 54.000 0.027 0.000 1.010 130 D CB 1.653 42.475 40.800 0.036 0.000 1.342 130 D HN -0.260 nan 8.370 nan 0.000 0.530 131 T N 0.592 115.163 114.554 0.028 0.000 2.767 131 T HA 0.469 4.818 4.350 -0.002 0.000 0.284 131 T C -0.237 174.481 174.700 0.030 0.000 0.973 131 T CA -0.497 61.618 62.100 0.025 0.000 0.996 131 T CB 0.979 69.862 68.868 0.025 0.000 0.927 131 T HN 0.055 nan 8.240 nan 0.000 0.456 132 V N 5.567 125.494 119.914 0.022 0.000 2.531 132 V HA 0.609 4.727 4.120 -0.002 0.000 0.301 132 V C -0.143 175.957 176.094 0.011 0.000 1.034 132 V CA -1.063 61.250 62.300 0.022 0.000 0.865 132 V CB 1.350 33.185 31.823 0.020 0.000 0.995 132 V HN 0.873 nan 8.190 nan 0.000 0.424 133 I N -0.017 120.558 120.570 0.008 0.000 2.740 133 I HA 0.703 4.872 4.170 -0.002 0.000 0.303 133 I C 0.138 176.247 176.117 -0.014 0.000 1.044 133 I CA -0.806 60.490 61.300 -0.006 0.000 1.064 133 I CB 1.769 39.760 38.000 -0.015 0.000 1.249 133 I HN 0.518 nan 8.210 nan 0.000 0.433 134 E N 1.886 122.075 120.200 -0.019 0.000 2.422 134 E HA -0.014 4.335 4.350 -0.002 0.000 0.260 134 E C -0.348 176.231 176.600 -0.035 0.000 1.108 134 E CA -0.248 56.138 56.400 -0.023 0.000 0.943 134 E CB 0.437 30.125 29.700 -0.021 0.000 0.961 134 E HN 0.558 nan 8.360 nan 0.000 0.443 135 E N 2.048 122.225 120.200 -0.039 0.000 2.765 135 E HA -0.079 4.270 4.350 -0.002 0.000 0.256 135 E C -0.637 175.928 176.600 -0.059 0.000 0.935 135 E CA 0.964 57.333 56.400 -0.053 0.000 0.954 135 E CB -0.061 29.610 29.700 -0.047 0.000 0.908 135 E HN 0.447 nan 8.360 nan 0.000 0.500 136 M N 1.335 120.886 119.600 -0.082 0.000 2.833 136 M HA 0.388 4.867 4.480 -0.002 0.000 0.270 136 M C -0.977 175.244 176.300 -0.132 0.000 1.209 136 M CA -0.948 54.297 55.300 -0.092 0.000 0.826 136 M CB 1.602 34.148 32.600 -0.089 0.000 1.657 136 M HN 0.183 nan 8.290 nan 0.000 0.492 137 S N 1.224 116.850 115.700 -0.123 0.000 2.475 137 S HA 0.760 5.229 4.470 -0.002 0.000 0.281 137 S C -1.025 173.445 174.600 -0.216 0.000 1.198 137 S CA -0.620 57.494 58.200 -0.143 0.000 1.063 137 S CB 0.187 63.342 63.200 -0.076 0.000 0.972 137 S HN 0.607 nan 8.310 nan 0.000 0.486 138 L N 5.694 126.693 121.223 -0.373 0.000 2.341 138 L HA 0.649 4.988 4.340 -0.002 0.000 0.267 138 L C -2.013 174.709 176.870 -0.248 0.000 1.009 138 L CA -2.248 52.322 54.840 -0.451 0.000 0.819 138 L CB 2.314 43.820 42.059 -0.921 0.000 1.323 138 L HN 0.543 nan 8.230 nan 0.000 0.425 139 P HA 0.474 nan 4.420 nan 0.000 0.279 139 P C -0.110 177.306 177.300 0.193 0.000 1.252 139 P CA 0.123 63.256 63.100 0.055 0.000 0.811 139 P CB 1.536 33.257 31.700 0.035 0.000 1.035 140 G N 0.966 109.885 108.800 0.199 0.000 2.698 140 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.225 140 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.225 140 G C -0.735 174.332 174.900 0.278 0.000 1.345 140 G CA -0.829 44.396 45.100 0.209 0.000 0.871 140 G HN 0.717 nan 8.290 nan 0.000 0.540 141 R N -0.213 120.384 120.500 0.160 0.000 2.560 141 R HA 0.555 4.894 4.340 -0.002 0.000 0.270 141 R C 0.434 176.745 176.300 0.018 0.000 1.074 141 R CA 0.228 56.365 56.100 0.062 0.000 1.140 141 R CB 0.813 31.084 30.300 -0.048 0.000 1.073 141 R HN 0.733 nan 8.270 nan 0.000 0.527 142 W N 0.779 121.917 121.300 -0.269 0.000 2.929 142 W HA 0.541 5.199 4.660 -0.003 0.000 0.345 142 W C -1.247 175.116 176.519 -0.261 0.000 1.151 142 W CA -1.119 55.930 57.345 -0.494 0.000 1.111 142 W CB 0.702 29.593 29.460 -0.950 0.000 1.449 142 W HN 0.503 nan 8.180 nan 0.000 0.572 143 K N 1.177 121.572 120.400 -0.009 0.000 2.443 143 K HA 0.630 4.949 4.320 -0.002 0.000 0.251 143 K C -2.885 173.824 176.600 0.182 0.000 0.972 143 K CA -1.913 54.325 56.287 -0.082 0.000 0.833 143 K CB 2.539 34.995 32.500 -0.073 0.000 1.317 143 K HN 0.033 nan 8.250 nan 0.000 0.441 144 P HA 0.230 nan 4.420 nan 0.000 0.284 144 P C -1.421 175.945 177.300 0.111 0.000 1.253 144 P CA -0.369 62.858 63.100 0.213 0.000 0.800 144 P CB 1.252 33.023 31.700 0.118 0.000 0.961 145 K N 2.166 122.630 120.400 0.106 0.000 2.527 145 K HA 0.565 4.884 4.320 -0.002 0.000 0.260 145 K C -1.238 175.397 176.600 0.057 0.000 0.937 145 K CA -0.885 55.440 56.287 0.063 0.000 0.826 145 K CB 2.328 34.866 32.500 0.063 0.000 1.359 145 K HN 0.447 nan 8.250 nan 0.000 0.434 146 M N 6.250 125.872 119.600 0.037 0.000 2.294 146 M HA 0.514 4.993 4.480 -0.002 0.000 0.335 146 M C -1.173 175.184 176.300 0.095 0.000 1.079 146 M CA -0.703 54.623 55.300 0.043 0.000 0.982 146 M CB 0.905 33.477 32.600 -0.046 0.000 1.651 146 M HN 0.638 nan 8.290 nan 0.000 0.437 147 I N 1.297 121.963 120.570 0.161 0.000 2.730 147 I HA 1.012 5.181 4.170 -0.002 0.000 0.298 147 I C -0.602 175.691 176.117 0.293 0.000 1.089 147 I CA -0.830 60.582 61.300 0.187 0.000 1.041 147 I CB 2.232 40.295 38.000 0.105 0.000 1.235 147 I HN 0.713 nan 8.210 nan 0.000 0.423 148 G N 1.808 110.751 108.800 0.238 0.000 2.519 148 G HA2 0.815 4.773 3.960 -0.002 0.000 0.307 148 G HA3 0.815 4.773 3.960 -0.002 0.000 0.307 148 G C -0.854 173.978 174.900 -0.114 0.000 1.266 148 G CA -0.531 44.560 45.100 -0.014 0.000 0.970 148 G HN 1.137 nan 8.290 nan 0.000 0.481 149 G N -0.574 108.092 108.800 -0.223 0.000 2.772 149 G HA2 0.466 4.425 3.960 -0.002 0.000 0.284 149 G HA3 0.466 4.425 3.960 -0.002 0.000 0.284 149 G C -1.325 173.473 174.900 -0.171 0.000 1.217 149 G CA -0.749 44.267 45.100 -0.140 0.000 0.831 149 G HN 0.596 nan 8.290 nan 0.000 0.523 150 I N 1.576 122.079 120.570 -0.112 0.000 2.618 150 I HA 0.403 4.571 4.170 -0.002 0.000 0.284 150 I C 1.534 177.586 176.117 -0.109 0.000 1.146 150 I CA 1.790 63.028 61.300 -0.102 0.000 1.425 150 I CB 0.731 38.690 38.000 -0.069 0.000 1.383 150 I HN 1.464 nan 8.210 nan 0.000 0.562 151 G N 3.341 112.072 108.800 -0.116 0.000 2.254 151 G HA2 0.080 4.039 3.960 -0.002 0.000 0.225 151 G HA3 0.080 4.039 3.960 -0.002 0.000 0.225 151 G C 0.640 175.458 174.900 -0.137 0.000 1.003 151 G CA -0.099 44.942 45.100 -0.099 0.000 0.622 151 G HN 1.687 nan 8.290 nan 0.000 0.507 152 G N -1.150 107.498 108.800 -0.254 0.000 2.255 152 G HA2 0.435 4.394 3.960 -0.002 0.000 0.216 152 G HA3 0.435 4.394 3.960 -0.002 0.000 0.216 152 G C -0.620 173.983 174.900 -0.496 0.000 1.307 152 G CA -0.157 44.705 45.100 -0.397 0.000 1.162 152 G HN 1.102 nan 8.290 nan 0.000 0.494 153 F N 0.835 120.786 119.950 0.003 0.000 2.538 153 F HA 0.832 5.359 4.527 -0.001 0.000 0.325 153 F C 0.813 176.616 175.800 0.004 0.000 1.066 153 F CA -0.620 57.383 58.000 0.004 0.000 0.946 153 F CB 2.090 41.094 39.000 0.007 0.000 1.199 153 F HN 0.654 nan 8.300 nan 0.000 0.473 154 I N -1.271 119.426 120.570 0.211 0.000 2.865 154 I HA 0.540 4.709 4.170 -0.002 0.000 0.302 154 I C -1.322 174.856 176.117 0.101 0.000 1.140 154 I CA -1.140 60.231 61.300 0.118 0.000 1.021 154 I CB 2.274 40.313 38.000 0.065 0.000 1.233 154 I HN 0.382 nan 8.210 nan 0.000 0.427 155 K N 3.878 124.318 120.400 0.066 0.000 2.276 155 K HA 0.583 4.902 4.320 -0.002 0.000 0.283 155 K C -0.528 176.089 176.600 0.029 0.000 1.044 155 K CA -0.463 55.854 56.287 0.050 0.000 0.944 155 K CB 1.936 34.463 32.500 0.044 0.000 1.012 155 K HN 0.615 nan 8.250 nan 0.000 0.472 156 V N 0.189 120.122 119.914 0.032 0.000 3.141 156 V HA 0.587 4.706 4.120 -0.002 0.000 0.312 156 V C -0.757 175.331 176.094 -0.009 0.000 1.157 156 V CA -1.353 60.949 62.300 0.003 0.000 1.041 156 V CB 1.984 33.825 31.823 0.030 0.000 1.071 156 V HN 0.678 nan 8.190 nan 0.000 0.441 157 R N 1.413 121.865 120.500 -0.081 0.000 2.338 157 R HA 0.500 4.839 4.340 -0.002 0.000 0.317 157 R C -0.767 175.529 176.300 -0.008 0.000 0.968 157 R CA -0.459 55.551 56.100 -0.150 0.000 0.849 157 R CB 1.932 31.841 30.300 -0.652 0.000 1.128 157 R HN 0.897 nan 8.270 nan 0.000 0.448 158 Q N 3.428 123.251 119.800 0.038 0.000 2.303 158 Q HA 0.210 4.549 4.340 -0.002 0.000 0.257 158 Q C -1.431 174.517 176.000 -0.087 0.000 0.941 158 Q CA -0.428 55.400 55.803 0.041 0.000 0.931 158 Q CB 0.719 29.494 28.738 0.061 0.000 1.215 158 Q HN 0.506 nan 8.270 nan 0.000 0.437 159 Y N 2.339 122.707 120.300 0.114 0.000 2.352 159 Y HA 0.335 4.884 4.550 -0.001 0.000 0.339 159 Y C -0.196 175.747 175.900 0.071 0.000 0.992 159 Y CA -0.765 57.399 58.100 0.106 0.000 1.100 159 Y CB 1.536 40.043 38.460 0.077 0.000 1.192 159 Y HN 0.595 nan 8.280 nan 0.000 0.458 160 D N 1.548 122.060 120.400 0.187 0.000 2.268 160 D HA 0.200 4.838 4.640 -0.002 0.000 0.249 160 D C -0.234 176.132 176.300 0.111 0.000 1.008 160 D CA -0.432 53.639 54.000 0.118 0.000 0.939 160 D CB 1.463 42.307 40.800 0.074 0.000 1.170 160 D HN 0.444 nan 8.370 nan 0.000 0.468 161 Q N 0.282 120.129 119.800 0.078 0.000 2.463 161 Q HA -0.148 4.190 4.340 -0.002 0.000 0.299 161 Q C -1.225 174.812 176.000 0.061 0.000 1.353 161 Q CA 0.323 56.162 55.803 0.061 0.000 0.828 161 Q CB -1.139 27.631 28.738 0.053 0.000 1.157 161 Q HN 0.354 nan 8.270 nan 0.000 0.436 162 I N 1.321 121.929 120.570 0.063 0.000 2.395 162 I HA 0.248 4.417 4.170 -0.002 0.000 0.289 162 I C 1.051 177.185 176.117 0.029 0.000 1.023 162 I CA -0.585 60.741 61.300 0.043 0.000 1.350 162 I CB 0.751 38.776 38.000 0.042 0.000 1.409 162 I HN 0.220 nan 8.210 nan 0.000 0.507 163 I N 7.309 127.890 120.570 0.018 0.000 2.416 163 I HA 0.334 4.502 4.170 -0.002 0.000 0.288 163 I C 0.118 176.242 176.117 0.011 0.000 1.051 163 I CA 0.069 61.378 61.300 0.016 0.000 1.375 163 I CB 1.005 39.013 38.000 0.012 0.000 1.407 163 I HN 0.457 nan 8.210 nan 0.000 0.516 164 I N 5.702 126.282 120.570 0.016 0.000 2.722 164 I HA 0.383 4.552 4.170 -0.002 0.000 0.295 164 I C -1.118 175.014 176.117 0.024 0.000 1.161 164 I CA -0.407 60.902 61.300 0.015 0.000 1.032 164 I CB 2.227 40.236 38.000 0.015 0.000 1.244 164 I HN 0.568 nan 8.210 nan 0.000 0.421 165 E N 6.715 126.929 120.200 0.025 0.000 2.171 165 E HA 0.552 4.901 4.350 -0.002 0.000 0.271 165 E C -1.324 175.303 176.600 0.045 0.000 0.916 165 E CA -0.649 55.774 56.400 0.038 0.000 0.774 165 E CB 2.299 32.016 29.700 0.028 0.000 1.128 165 E HN 0.421 nan 8.360 nan 0.000 0.403 166 I N 2.578 123.191 120.570 0.071 0.000 2.411 166 I HA 0.294 4.463 4.170 -0.002 0.000 0.284 166 I C 0.244 176.420 176.117 0.099 0.000 1.012 166 I CA -0.399 60.937 61.300 0.060 0.000 1.119 166 I CB 1.685 39.705 38.000 0.033 0.000 1.261 166 I HN 0.729 nan 8.210 nan 0.000 0.448 167 A N 4.809 127.676 122.820 0.079 0.000 2.704 167 A HA -0.101 4.218 4.320 -0.002 0.000 0.299 167 A C 1.541 179.236 177.584 0.185 0.000 1.507 167 A CA 1.094 53.194 52.037 0.105 0.000 0.776 167 A CB -1.809 17.241 19.000 0.084 0.000 1.027 167 A HN 1.825 nan 8.150 nan 0.000 0.475 168 G N -2.412 106.459 108.800 0.118 0.000 2.199 168 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.254 168 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.254 168 G C -0.011 174.892 174.900 0.005 0.000 0.982 168 G CA 0.612 45.743 45.100 0.051 0.000 0.632 168 G HN 1.484 nan 8.290 nan 0.000 0.529 169 H N 0.619 119.692 119.070 0.005 0.000 2.489 169 H HA 0.413 4.968 4.556 -0.002 0.000 0.322 169 H C 0.327 175.658 175.328 0.006 0.000 1.091 169 H CA -0.238 55.814 56.048 0.006 0.000 1.291 169 H CB 1.613 31.379 29.762 0.007 0.000 1.436 169 H HN 0.286 nan 8.280 nan 0.000 0.480 170 K N 2.029 122.477 120.400 0.079 0.000 2.218 170 K HA 0.515 4.834 4.320 -0.002 0.000 0.276 170 K C -1.007 175.631 176.600 0.063 0.000 1.022 170 K CA -0.430 55.890 56.287 0.054 0.000 0.946 170 K CB 0.669 33.183 32.500 0.025 0.000 1.000 170 K HN 0.694 nan 8.250 nan 0.000 0.468 171 A N 4.258 127.107 122.820 0.048 0.000 2.527 171 A HA 0.728 5.047 4.320 -0.002 0.000 0.293 171 A C -1.248 176.355 177.584 0.032 0.000 1.117 171 A CA -0.953 51.108 52.037 0.040 0.000 0.723 171 A CB 0.994 20.018 19.000 0.039 0.000 1.313 171 A HN 0.700 nan 8.150 nan 0.000 0.411 172 I N 0.827 121.415 120.570 0.030 0.000 2.500 172 I HA 0.644 4.812 4.170 -0.002 0.000 0.286 172 I C 0.373 176.509 176.117 0.033 0.000 1.063 172 I CA -0.176 61.142 61.300 0.030 0.000 1.062 172 I CB 1.972 39.989 38.000 0.028 0.000 1.223 172 I HN 0.979 nan 8.210 nan 0.000 0.435 173 G N 3.276 112.098 108.800 0.038 0.000 2.494 173 G HA2 0.398 4.357 3.960 -0.002 0.000 0.308 173 G HA3 0.398 4.357 3.960 -0.002 0.000 0.308 173 G C -1.340 173.593 174.900 0.055 0.000 1.263 173 G CA -0.416 44.709 45.100 0.042 0.000 0.840 173 G HN 0.286 nan 8.290 nan 0.000 0.479 174 T N 0.364 114.952 114.554 0.057 0.000 2.817 174 T HA 0.554 4.903 4.350 -0.002 0.000 0.293 174 T C -0.378 174.369 174.700 0.079 0.000 0.964 174 T CA -0.040 62.105 62.100 0.076 0.000 1.085 174 T CB 1.358 70.265 68.868 0.065 0.000 0.921 174 T HN 0.498 nan 8.240 nan 0.000 0.502 175 V N 5.034 125.015 119.914 0.112 0.000 2.588 175 V HA 0.444 4.563 4.120 -0.002 0.000 0.304 175 V C -0.309 175.877 176.094 0.153 0.000 1.042 175 V CA -0.919 61.442 62.300 0.103 0.000 0.877 175 V CB 1.727 33.593 31.823 0.073 0.000 0.996 175 V HN 0.716 nan 8.190 nan 0.000 0.425 176 L N 4.962 126.250 121.223 0.108 0.000 2.307 176 L HA 0.677 5.016 4.340 -0.002 0.000 0.282 176 L C -0.594 176.329 176.870 0.088 0.000 1.051 176 L CA -0.765 54.140 54.840 0.109 0.000 0.804 176 L CB 1.677 43.779 42.059 0.071 0.000 1.197 176 L HN 0.324 nan 8.230 nan 0.000 0.431 177 V N 2.077 122.052 119.914 0.101 0.000 2.448 177 V HA 0.932 5.051 4.120 -0.002 0.000 0.295 177 V C 0.392 176.482 176.094 -0.007 0.000 1.025 177 V CA -0.213 62.111 62.300 0.040 0.000 0.859 177 V CB 1.249 33.101 31.823 0.049 0.000 0.988 177 V HN 1.017 nan 8.190 nan 0.000 0.431 178 G N 5.066 113.856 108.800 -0.016 0.000 2.340 178 G HA2 0.447 4.406 3.960 -0.002 0.000 0.299 178 G HA3 0.447 4.406 3.960 -0.002 0.000 0.299 178 G C -3.150 171.740 174.900 -0.016 0.000 1.291 178 G CA -0.535 44.550 45.100 -0.025 0.000 0.841 178 G HN 0.386 nan 8.290 nan 0.000 0.500 179 P HA 0.186 nan 4.420 nan 0.000 0.225 179 P C 0.307 177.604 177.300 -0.004 0.000 1.768 179 P CA 0.248 63.343 63.100 -0.009 0.000 0.943 179 P CB -0.131 31.565 31.700 -0.006 0.000 1.936 180 T N 1.769 116.320 114.554 -0.004 0.000 2.913 180 T HA 0.222 4.571 4.350 -0.002 0.000 0.297 180 T C -1.363 173.333 174.700 -0.007 0.000 1.029 180 T CA -1.650 60.448 62.100 -0.003 0.000 1.104 180 T CB 0.548 69.415 68.868 -0.001 0.000 0.964 180 T HN 0.011 nan 8.240 nan 0.000 0.532 181 P HA 0.143 nan 4.420 nan 0.000 0.223 181 P C -0.385 176.910 177.300 -0.009 0.000 1.151 181 P CA 0.371 63.466 63.100 -0.009 0.000 0.787 181 P CB 0.260 31.954 31.700 -0.011 0.000 0.788 182 V N -0.329 119.580 119.914 -0.008 0.000 3.012 182 V HA 0.223 4.342 4.120 -0.002 0.000 0.307 182 V C -0.517 175.573 176.094 -0.006 0.000 1.166 182 V CA -1.087 61.208 62.300 -0.007 0.000 0.974 182 V CB 2.242 34.060 31.823 -0.008 0.000 1.040 182 V HN -0.165 nan 8.190 nan 0.000 0.428 183 N N 3.741 122.437 118.700 -0.006 0.000 2.483 183 N HA 0.323 5.062 4.740 -0.002 0.000 0.264 183 N C -0.810 174.698 175.510 -0.003 0.000 1.197 183 N CA 0.085 53.132 53.050 -0.005 0.000 0.927 183 N CB 0.815 39.298 38.487 -0.006 0.000 1.065 183 N HN 0.434 nan 8.380 nan 0.000 0.461 184 I N 3.352 123.921 120.570 -0.001 0.000 2.465 184 I HA 0.308 4.477 4.170 -0.002 0.000 0.291 184 I C -0.281 175.838 176.117 0.002 0.000 1.014 184 I CA -0.618 60.682 61.300 -0.001 0.000 1.093 184 I CB 1.838 39.838 38.000 -0.000 0.000 1.267 184 I HN 0.186 nan 8.210 nan 0.000 0.431 185 I N 5.603 126.173 120.570 -0.000 0.000 2.307 185 I HA 0.378 4.547 4.170 -0.002 0.000 0.289 185 I C 0.830 176.947 176.117 -0.000 0.000 1.021 185 I CA -0.073 61.227 61.300 0.001 0.000 1.224 185 I CB 0.654 38.653 38.000 -0.002 0.000 1.376 185 I HN 0.574 nan 8.210 nan 0.000 0.470 186 G N 5.773 114.576 108.800 0.005 0.000 2.642 186 G HA2 0.403 4.362 3.960 -0.002 0.000 0.291 186 G HA3 0.403 4.362 3.960 -0.002 0.000 0.291 186 G C 0.833 175.735 174.900 0.004 0.000 1.345 186 G CA -0.518 44.584 45.100 0.005 0.000 1.043 186 G HN 0.541 nan 8.290 nan 0.000 0.528 187 R N 0.172 120.676 120.500 0.006 0.000 2.152 187 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 187 R C 2.345 178.649 176.300 0.008 0.000 1.117 187 R CA 1.275 57.378 56.100 0.005 0.000 0.981 187 R CB -0.130 30.174 30.300 0.007 0.000 0.870 187 R HN 0.682 nan 8.270 nan 0.000 0.451 188 N N 1.221 119.929 118.700 0.013 0.000 2.223 188 N HA -0.186 4.553 4.740 -0.002 0.000 0.185 188 N C 1.520 177.038 175.510 0.015 0.000 1.016 188 N CA 1.430 54.490 53.050 0.016 0.000 0.863 188 N CB -0.221 38.280 38.487 0.022 0.000 0.983 188 N HN 0.290 nan 8.380 nan 0.000 0.429 189 L N -0.231 121.000 121.223 0.012 0.000 2.470 189 L HA 0.232 4.571 4.340 -0.002 0.000 0.219 189 L C 2.354 179.223 176.870 -0.001 0.000 1.071 189 L CA -0.011 54.835 54.840 0.010 0.000 0.850 189 L CB -0.098 41.969 42.059 0.013 0.000 1.040 189 L HN -0.012 nan 8.230 nan 0.000 0.475 190 L N 0.185 121.404 121.223 -0.007 0.000 2.131 190 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 190 L C 2.780 179.638 176.870 -0.020 0.000 1.092 190 L CA 1.827 56.654 54.840 -0.021 0.000 0.759 190 L CB -0.848 41.200 42.059 -0.019 0.000 0.903 190 L HN 0.434 nan 8.230 nan 0.000 0.435 191 T N -3.750 110.800 114.554 -0.007 0.000 2.867 191 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 191 T C 1.767 176.467 174.700 0.000 0.000 1.057 191 T CA 0.783 62.882 62.100 -0.003 0.000 1.136 191 T CB -0.235 68.635 68.868 0.003 0.000 0.874 191 T HN 0.349 nan 8.240 nan 0.000 0.466 192 Q N 0.887 120.691 119.800 0.006 0.000 2.226 192 Q HA 0.048 4.387 4.340 -0.002 0.000 0.204 192 Q C 2.303 178.315 176.000 0.020 0.000 0.975 192 Q CA 1.383 57.196 55.803 0.016 0.000 0.866 192 Q CB -0.409 28.343 28.738 0.023 0.000 0.915 192 Q HN 0.853 nan 8.270 nan 0.000 0.440 193 I N -4.639 115.927 120.570 -0.007 0.000 3.883 193 I HA 0.359 4.528 4.170 -0.002 0.000 0.326 193 I C 0.856 176.931 176.117 -0.070 0.000 1.283 193 I CA 0.521 61.797 61.300 -0.039 0.000 1.161 193 I CB 0.200 38.112 38.000 -0.146 0.000 1.012 193 I HN 0.119 nan 8.210 nan 0.000 0.421 194 G N 1.855 110.635 108.800 -0.034 0.000 2.149 194 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.235 194 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.235 194 G C 0.314 175.190 174.900 -0.040 0.000 1.018 194 G CA 0.004 45.090 45.100 -0.023 0.000 0.728 194 G HN 0.918 nan 8.290 nan 0.000 0.508 195 A N 0.107 122.895 122.820 -0.053 0.000 2.388 195 A HA 0.835 5.154 4.320 -0.002 0.000 0.257 195 A C 0.806 178.375 177.584 -0.025 0.000 1.095 195 A CA 1.062 53.069 52.037 -0.050 0.000 0.791 195 A CB 0.543 19.509 19.000 -0.056 0.000 1.029 195 A HN 1.848 nan 8.150 nan 0.000 0.489 196 T N 0.006 114.549 114.554 -0.017 0.000 2.906 196 T HA 0.645 4.994 4.350 -0.002 0.000 0.295 196 T C -0.491 174.214 174.700 0.008 0.000 1.075 196 T CA -0.753 61.344 62.100 -0.006 0.000 1.005 196 T CB 0.999 69.861 68.868 -0.010 0.000 1.136 196 T HN 0.483 nan 8.240 nan 0.000 0.498 197 L N 2.140 123.379 121.223 0.027 0.000 2.289 197 L HA 0.527 4.866 4.340 -0.002 0.000 0.285 197 L C -0.298 176.619 176.870 0.078 0.000 1.049 197 L CA -0.764 54.117 54.840 0.068 0.000 0.804 197 L CB 0.934 43.055 42.059 0.103 0.000 1.195 197 L HN 0.738 nan 8.230 nan 0.000 0.428 198 N N 4.523 123.288 118.700 0.109 0.000 2.249 198 N HA 0.597 5.336 4.740 -0.002 0.000 0.296 198 N C -1.284 174.336 175.510 0.184 0.000 1.051 198 N CA -0.277 52.802 53.050 0.049 0.000 0.815 198 N CB 2.665 41.161 38.487 0.014 0.000 1.487 198 N HN 0.344 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574