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 3nu3_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 0.000 177.308 177.300 0.014 0.000 1.155 101 P CA 0.000 63.117 63.100 0.029 0.000 0.800 101 P CB 0.000 31.718 31.700 0.030 0.000 0.726 102 Q N 1.073 120.886 119.800 0.022 0.000 2.558 102 Q HA 0.521 4.857 4.340 -0.006 0.000 0.252 102 Q C -0.927 175.092 176.000 0.031 0.000 1.015 102 Q CA -0.459 55.358 55.803 0.023 0.000 0.720 102 Q CB 0.293 29.050 28.738 0.032 0.000 1.215 102 Q HN 0.343 nan 8.270 nan 0.000 0.500 103 I N 3.857 124.438 120.570 0.019 0.000 2.337 103 I HA 0.171 4.337 4.170 -0.006 0.000 0.291 103 I C 0.933 177.061 176.117 0.019 0.000 1.046 103 I CA -0.358 60.955 61.300 0.023 0.000 1.324 103 I CB 1.069 39.072 38.000 0.006 0.000 1.409 103 I HN 0.577 nan 8.210 nan 0.000 0.494 104 T N 3.928 118.512 114.554 0.050 0.000 2.788 104 T HA 0.443 4.789 4.350 -0.006 0.000 0.280 104 T C 0.455 175.123 174.700 -0.053 0.000 0.984 104 T CA -0.575 61.539 62.100 0.023 0.000 0.972 104 T CB 1.310 70.296 68.868 0.196 0.000 1.039 104 T HN 0.500 nan 8.240 nan 0.000 0.530 105 L N -0.426 120.636 121.223 -0.270 0.000 3.168 105 L HA 0.338 4.674 4.340 -0.006 0.000 0.277 105 L C 1.004 177.702 176.870 -0.286 0.000 1.245 105 L CA -0.573 54.111 54.840 -0.259 0.000 1.035 105 L CB -0.109 41.785 42.059 -0.276 0.000 1.399 105 L HN 0.760 nan 8.230 nan 0.000 0.580 106 W N 1.689 122.984 121.300 -0.009 0.000 2.425 106 W HA -0.070 4.587 4.660 -0.005 0.000 0.277 106 W C 1.298 177.812 176.519 -0.009 0.000 1.231 106 W CA 0.337 57.676 57.345 -0.009 0.000 1.248 106 W CB 0.061 29.517 29.460 -0.006 0.000 1.117 106 W HN 0.098 nan 8.180 nan 0.000 0.568 107 K N -0.019 120.483 120.400 0.170 0.000 2.352 107 K HA 0.577 4.894 4.320 -0.006 0.000 0.240 107 K C -0.258 176.364 176.600 0.037 0.000 1.017 107 K CA -1.076 55.266 56.287 0.092 0.000 0.851 107 K CB 1.053 33.605 32.500 0.087 0.000 1.261 107 K HN -0.259 nan 8.250 nan 0.000 0.451 108 R N 1.206 121.719 120.500 0.021 0.000 2.585 108 R HA 0.061 4.397 4.340 -0.006 0.000 0.275 108 R C -1.899 174.403 176.300 0.004 0.000 1.018 108 R CA -1.138 54.964 56.100 0.002 0.000 1.072 108 R CB -0.008 30.293 30.300 0.000 0.000 0.953 108 R HN 0.480 nan 8.270 nan 0.000 0.419 109 P HA 0.076 nan 4.420 nan 0.000 0.231 109 P C -0.767 176.531 177.300 -0.004 0.000 1.811 109 P CA 0.158 63.255 63.100 -0.005 0.000 1.051 109 P CB 0.130 31.820 31.700 -0.017 0.000 1.951 110 L N 2.889 124.113 121.223 0.003 0.000 2.326 110 L HA 0.497 4.834 4.340 -0.006 0.000 0.278 110 L C 0.940 177.814 176.870 0.006 0.000 1.092 110 L CA -0.775 54.067 54.840 0.003 0.000 0.810 110 L CB 1.496 43.558 42.059 0.005 0.000 1.153 110 L HN 0.111 nan 8.230 nan 0.000 0.439 111 V N -0.777 119.140 119.914 0.005 0.000 3.141 111 V HA 0.623 4.740 4.120 -0.006 0.000 0.312 111 V C -0.153 175.946 176.094 0.009 0.000 1.157 111 V CA -0.664 61.642 62.300 0.010 0.000 1.041 111 V CB 1.953 33.782 31.823 0.010 0.000 1.071 111 V HN 0.641 nan 8.190 nan 0.000 0.441 112 T N 3.743 118.305 114.554 0.014 0.000 2.845 112 T HA 0.687 5.034 4.350 -0.006 0.000 0.288 112 T C 0.018 174.726 174.700 0.014 0.000 0.980 112 T CA 0.040 62.147 62.100 0.011 0.000 1.071 112 T CB 0.671 69.546 68.868 0.012 0.000 0.941 112 T HN 0.935 nan 8.240 nan 0.000 0.487 113 I N -0.275 120.300 120.570 0.008 0.000 2.910 113 I HA 0.783 4.949 4.170 -0.006 0.000 0.310 113 I C -0.546 175.573 176.117 0.003 0.000 1.043 113 I CA -1.260 60.045 61.300 0.009 0.000 1.053 113 I CB 2.016 40.018 38.000 0.004 0.000 1.242 113 I HN 0.374 nan 8.210 nan 0.000 0.452 114 K N 4.664 125.066 120.400 0.004 0.000 2.463 114 K HA 0.760 5.076 4.320 -0.006 0.000 0.255 114 K C -1.766 174.829 176.600 -0.007 0.000 0.942 114 K CA -0.511 55.774 56.287 -0.003 0.000 0.814 114 K CB 1.603 34.102 32.500 -0.000 0.000 1.122 114 K HN 0.779 nan 8.250 nan 0.000 0.425 115 I N 2.072 122.632 120.570 -0.016 0.000 2.752 115 I HA 0.301 4.467 4.170 -0.006 0.000 0.295 115 I C 0.564 176.662 176.117 -0.033 0.000 1.219 115 I CA -0.972 60.313 61.300 -0.025 0.000 1.030 115 I CB 2.277 40.255 38.000 -0.037 0.000 1.259 115 I HN 0.849 nan 8.210 nan 0.000 0.423 116 G N 3.435 112.213 108.800 -0.036 0.000 2.283 116 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.280 116 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.280 116 G C 1.038 175.922 174.900 -0.027 0.000 1.029 116 G CA 0.757 45.834 45.100 -0.038 0.000 0.840 116 G HN 1.907 nan 8.290 nan 0.000 0.505 117 G N -2.462 106.327 108.800 -0.019 0.000 2.184 117 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.264 117 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.264 117 G C 0.217 175.109 174.900 -0.014 0.000 0.975 117 G CA 1.192 46.283 45.100 -0.014 0.000 0.642 117 G HN 1.134 nan 8.290 nan 0.000 0.536 118 Q N -0.327 119.463 119.800 -0.017 0.000 2.342 118 Q HA 0.654 4.990 4.340 -0.006 0.000 0.267 118 Q C 0.405 176.397 176.000 -0.013 0.000 1.038 118 Q CA -0.617 55.177 55.803 -0.016 0.000 0.832 118 Q CB 1.773 30.498 28.738 -0.021 0.000 1.323 118 Q HN 0.401 nan 8.270 nan 0.000 0.448 119 L N 2.039 123.256 121.223 -0.010 0.000 2.326 119 L HA 0.452 4.788 4.340 -0.006 0.000 0.278 119 L C 0.288 177.153 176.870 -0.009 0.000 1.092 119 L CA -0.041 54.795 54.840 -0.007 0.000 0.810 119 L CB 0.521 42.577 42.059 -0.004 0.000 1.153 119 L HN 0.326 nan 8.230 nan 0.000 0.439 120 K N 1.972 122.368 120.400 -0.008 0.000 2.512 120 K HA 0.394 4.711 4.320 -0.006 0.000 0.263 120 K C -1.193 175.404 176.600 -0.006 0.000 0.966 120 K CA -0.898 55.383 56.287 -0.009 0.000 0.851 120 K CB 2.702 35.194 32.500 -0.015 0.000 1.395 120 K HN 0.456 nan 8.250 nan 0.000 0.440 121 E N 0.890 121.087 120.200 -0.006 0.000 2.266 121 E HA 0.564 4.911 4.350 -0.006 0.000 0.277 121 E C -1.463 175.133 176.600 -0.006 0.000 1.018 121 E CA -0.539 55.859 56.400 -0.004 0.000 0.840 121 E CB 1.277 30.975 29.700 -0.003 0.000 1.082 121 E HN 0.614 nan 8.360 nan 0.000 0.395 122 A N 3.714 126.531 122.820 -0.005 0.000 2.587 122 A HA 0.507 4.824 4.320 -0.006 0.000 0.293 122 A C -1.832 175.747 177.584 -0.007 0.000 1.087 122 A CA -0.786 51.247 52.037 -0.007 0.000 0.692 122 A CB 1.352 20.348 19.000 -0.007 0.000 1.291 122 A HN 0.549 nan 8.150 nan 0.000 0.407 123 L N 1.448 122.664 121.223 -0.011 0.000 2.282 123 L HA 0.576 4.912 4.340 -0.006 0.000 0.288 123 L C -0.786 176.075 176.870 -0.016 0.000 1.033 123 L CA -0.283 54.549 54.840 -0.013 0.000 0.807 123 L CB 0.717 42.766 42.059 -0.016 0.000 1.209 123 L HN 0.588 nan 8.230 nan 0.000 0.423 124 L N 5.026 126.238 121.223 -0.017 0.000 2.369 124 L HA 0.274 4.611 4.340 -0.006 0.000 0.279 124 L C -0.378 176.478 176.870 -0.024 0.000 1.108 124 L CA 0.066 54.893 54.840 -0.021 0.000 0.852 124 L CB 0.348 42.392 42.059 -0.024 0.000 1.169 124 L HN 0.601 nan 8.230 nan 0.000 0.452 125 D N 1.794 122.180 120.400 -0.023 0.000 2.375 125 D HA 0.092 4.729 4.640 -0.006 0.000 0.259 125 D C 1.148 177.434 176.300 -0.024 0.000 1.235 125 D CA -0.325 53.660 54.000 -0.026 0.000 0.924 125 D CB 1.299 42.084 40.800 -0.025 0.000 1.143 125 D HN 0.600 nan 8.370 nan 0.000 0.529 126 T N -0.652 113.887 114.554 -0.024 0.000 2.962 126 T HA -0.016 4.330 4.350 -0.006 0.000 0.270 126 T C 1.745 176.433 174.700 -0.019 0.000 1.088 126 T CA 0.841 62.929 62.100 -0.019 0.000 1.127 126 T CB 0.036 68.895 68.868 -0.015 0.000 0.883 126 T HN 0.277 nan 8.240 nan 0.000 0.493 127 G N 0.708 109.492 108.800 -0.026 0.000 2.920 127 G HA2 0.474 4.430 3.960 -0.006 0.000 0.208 127 G HA3 0.474 4.430 3.960 -0.006 0.000 0.208 127 G C 0.442 175.324 174.900 -0.031 0.000 1.159 127 G CA 0.034 45.117 45.100 -0.029 0.000 0.784 127 G HN 0.830 nan 8.290 nan 0.000 0.535 128 A N 0.432 123.235 122.820 -0.027 0.000 2.260 128 A HA 0.524 4.840 4.320 -0.006 0.000 0.314 128 A C 0.733 178.307 177.584 -0.017 0.000 1.257 128 A CA -0.498 51.523 52.037 -0.028 0.000 0.871 128 A CB 0.840 19.824 19.000 -0.027 0.000 1.166 128 A HN 0.054 nan 8.150 nan 0.000 0.522 129 D N 1.062 121.453 120.400 -0.015 0.000 2.117 129 D HA -0.066 4.570 4.640 -0.006 0.000 0.197 129 D C 0.160 176.462 176.300 0.004 0.000 0.987 129 D CA 1.578 55.576 54.000 -0.002 0.000 0.829 129 D CB 0.249 41.052 40.800 0.005 0.000 0.961 129 D HN 0.660 nan 8.370 nan 0.000 0.460 130 D N -0.640 119.762 120.400 0.003 0.000 2.525 130 D HA 0.283 4.919 4.640 -0.006 0.000 0.249 130 D C -0.343 175.961 176.300 0.005 0.000 1.072 130 D CA -0.369 53.637 54.000 0.011 0.000 1.067 130 D CB 1.200 42.013 40.800 0.021 0.000 1.282 130 D HN -0.263 nan 8.370 nan 0.000 0.587 131 T N 0.505 115.067 114.554 0.013 0.000 2.771 131 T HA 0.488 4.834 4.350 -0.006 0.000 0.281 131 T C -0.353 174.355 174.700 0.013 0.000 0.982 131 T CA -0.517 61.589 62.100 0.010 0.000 0.978 131 T CB 1.034 69.910 68.868 0.014 0.000 0.930 131 T HN 0.066 nan 8.240 nan 0.000 0.447 132 V N 5.295 125.210 119.914 0.002 0.000 2.531 132 V HA 0.529 4.646 4.120 -0.006 0.000 0.301 132 V C -0.618 175.470 176.094 -0.009 0.000 1.034 132 V CA -0.961 61.339 62.300 -0.000 0.000 0.865 132 V CB 1.668 33.485 31.823 -0.009 0.000 0.995 132 V HN 0.719 nan 8.190 nan 0.000 0.424 133 I N 2.563 123.126 120.570 -0.012 0.000 2.562 133 I HA 0.487 4.653 4.170 -0.006 0.000 0.301 133 I C 0.544 176.643 176.117 -0.031 0.000 1.003 133 I CA -0.802 60.484 61.300 -0.024 0.000 1.127 133 I CB 2.010 39.990 38.000 -0.033 0.000 1.304 133 I HN 0.687 nan 8.210 nan 0.000 0.446 134 E N 1.916 122.096 120.200 -0.033 0.000 2.422 134 E HA -0.026 4.320 4.350 -0.006 0.000 0.260 134 E C -0.153 176.419 176.600 -0.048 0.000 1.108 134 E CA -0.161 56.217 56.400 -0.036 0.000 0.943 134 E CB 0.464 30.146 29.700 -0.031 0.000 0.961 134 E HN 0.350 nan 8.360 nan 0.000 0.443 135 E N 2.497 122.667 120.200 -0.049 0.000 2.652 135 E HA -0.050 4.296 4.350 -0.006 0.000 0.255 135 E C -0.711 175.850 176.600 -0.064 0.000 0.952 135 E CA 0.928 57.292 56.400 -0.060 0.000 0.947 135 E CB 0.030 29.699 29.700 -0.051 0.000 0.912 135 E HN 0.435 nan 8.360 nan 0.000 0.489 136 M N 0.975 120.523 119.600 -0.087 0.000 2.833 136 M HA 0.433 4.909 4.480 -0.006 0.000 0.270 136 M C -1.106 175.117 176.300 -0.128 0.000 1.209 136 M CA -0.879 54.365 55.300 -0.093 0.000 0.826 136 M CB 1.527 34.071 32.600 -0.093 0.000 1.657 136 M HN 0.076 nan 8.290 nan 0.000 0.492 137 S N 1.814 117.445 115.700 -0.115 0.000 2.465 137 S HA 0.713 5.180 4.470 -0.006 0.000 0.279 137 S C -0.633 173.851 174.600 -0.193 0.000 1.201 137 S CA -0.655 57.470 58.200 -0.125 0.000 1.053 137 S CB 0.090 63.252 63.200 -0.064 0.000 0.953 137 S HN 0.455 nan 8.310 nan 0.000 0.488 138 L N 4.635 125.663 121.223 -0.324 0.000 2.341 138 L HA 0.620 4.956 4.340 -0.006 0.000 0.267 138 L C -2.070 174.681 176.870 -0.198 0.000 1.009 138 L CA -2.243 52.360 54.840 -0.395 0.000 0.819 138 L CB 1.858 43.397 42.059 -0.866 0.000 1.323 138 L HN 0.393 nan 8.230 nan 0.000 0.425 139 P HA 0.462 nan 4.420 nan 0.000 0.279 139 P C -0.095 177.319 177.300 0.190 0.000 1.252 139 P CA 0.109 63.245 63.100 0.060 0.000 0.811 139 P CB 1.475 33.198 31.700 0.038 0.000 1.035 140 G N 1.037 109.953 108.800 0.194 0.000 2.698 140 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.225 140 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.225 140 G C -0.745 174.309 174.900 0.258 0.000 1.345 140 G CA -0.813 44.408 45.100 0.201 0.000 0.871 140 G HN 0.715 nan 8.290 nan 0.000 0.540 141 R N -0.135 120.456 120.500 0.151 0.000 2.531 141 R HA 0.530 4.866 4.340 -0.006 0.000 0.273 141 R C 0.482 176.794 176.300 0.021 0.000 1.070 141 R CA 0.128 56.261 56.100 0.055 0.000 1.112 141 R CB 0.789 31.059 30.300 -0.050 0.000 1.049 141 R HN 0.708 nan 8.270 nan 0.000 0.508 142 W N 0.936 122.070 121.300 -0.277 0.000 2.820 142 W HA 0.573 5.229 4.660 -0.007 0.000 0.350 142 W C -1.143 175.220 176.519 -0.260 0.000 1.116 142 W CA -1.000 56.045 57.345 -0.501 0.000 1.146 142 W CB 0.731 29.596 29.460 -0.991 0.000 1.433 142 W HN 0.258 nan 8.180 nan 0.000 0.561 143 K N 1.855 122.260 120.400 0.009 0.000 2.385 143 K HA 0.458 4.774 4.320 -0.006 0.000 0.248 143 K C -2.565 174.141 176.600 0.176 0.000 0.955 143 K CA -1.754 54.503 56.287 -0.050 0.000 0.816 143 K CB 2.764 35.242 32.500 -0.037 0.000 1.250 143 K HN 0.116 nan 8.250 nan 0.000 0.434 144 P HA 0.223 nan 4.420 nan 0.000 0.278 144 P C -1.115 176.261 177.300 0.127 0.000 1.238 144 P CA -0.404 62.818 63.100 0.204 0.000 0.794 144 P CB 1.048 32.817 31.700 0.114 0.000 0.955 145 K N 2.311 122.789 120.400 0.131 0.000 2.525 145 K HA 0.517 4.834 4.320 -0.006 0.000 0.254 145 K C -1.060 175.604 176.600 0.106 0.000 0.934 145 K CA -0.435 55.912 56.287 0.100 0.000 0.802 145 K CB 1.451 34.006 32.500 0.090 0.000 1.295 145 K HN 0.367 nan 8.250 nan 0.000 0.433 146 M N 5.797 125.469 119.600 0.119 0.000 2.268 146 M HA 0.508 4.984 4.480 -0.006 0.000 0.344 146 M C -0.308 176.129 176.300 0.229 0.000 1.106 146 M CA -0.996 54.410 55.300 0.175 0.000 1.010 146 M CB 1.172 33.882 32.600 0.184 0.000 1.649 146 M HN 0.648 nan 8.290 nan 0.000 0.443 147 I N -0.736 119.945 120.570 0.186 0.000 2.689 147 I HA 0.932 5.098 4.170 -0.006 0.000 0.299 147 I C -0.270 175.709 176.117 -0.230 0.000 1.059 147 I CA -0.852 60.477 61.300 0.049 0.000 1.055 147 I CB 2.178 40.172 38.000 -0.009 0.000 1.243 147 I HN 0.670 nan 8.210 nan 0.000 0.425 148 G N 2.792 111.186 108.800 -0.676 0.000 2.417 148 G HA2 0.688 4.644 3.960 -0.006 0.000 0.320 148 G HA3 0.688 4.644 3.960 -0.006 0.000 0.320 148 G C -0.447 174.102 174.900 -0.585 0.000 1.204 148 G CA -0.537 43.768 45.100 -1.325 0.000 0.923 148 G HN 1.072 nan 8.290 nan 0.000 0.466 149 G N 0.744 109.295 108.800 -0.415 0.000 3.251 149 G HA2 0.429 4.386 3.960 -0.006 0.000 0.248 149 G HA3 0.429 4.386 3.960 -0.006 0.000 0.248 149 G C 0.865 175.665 174.900 -0.167 0.000 1.320 149 G CA -0.530 44.436 45.100 -0.223 0.000 0.982 149 G HN 0.670 nan 8.290 nan 0.000 0.575 150 I N -0.110 120.398 120.570 -0.102 0.000 2.361 150 I HA 0.031 4.197 4.170 -0.006 0.000 0.251 150 I C 2.165 178.251 176.117 -0.052 0.000 1.133 150 I CA 2.082 63.341 61.300 -0.068 0.000 1.413 150 I CB 0.074 38.045 38.000 -0.048 0.000 1.073 150 I HN 0.453 nan 8.210 nan 0.000 0.424 151 G N -0.238 108.532 108.800 -0.051 0.000 3.088 151 G HA2 0.501 4.457 3.960 -0.006 0.000 0.217 151 G HA3 0.501 4.457 3.960 -0.006 0.000 0.217 151 G C 0.553 175.448 174.900 -0.009 0.000 1.159 151 G CA 0.420 45.506 45.100 -0.024 0.000 0.760 151 G HN 0.761 nan 8.290 nan 0.000 0.550 152 G N -1.092 107.688 108.800 -0.034 0.000 2.347 152 G HA2 0.175 4.132 3.960 -0.006 0.000 0.341 152 G HA3 0.175 4.132 3.960 -0.006 0.000 0.341 152 G C -1.142 173.734 174.900 -0.041 0.000 1.287 152 G CA -1.224 43.895 45.100 0.033 0.000 0.984 152 G HN 0.112 nan 8.290 nan 0.000 0.526 153 F N 0.600 120.552 119.950 0.004 0.000 2.385 153 F HA 0.731 5.258 4.527 -0.000 0.000 0.336 153 F C 1.240 177.044 175.800 0.006 0.000 1.100 153 F CA -0.082 57.922 58.000 0.006 0.000 1.116 153 F CB 1.479 40.483 39.000 0.007 0.000 1.166 153 F HN 0.594 nan 8.300 nan 0.000 0.511 154 I N -0.759 119.897 120.570 0.143 0.000 2.934 154 I HA 0.540 4.706 4.170 -0.006 0.000 0.306 154 I C -1.348 174.828 176.117 0.099 0.000 1.110 154 I CA -1.275 60.080 61.300 0.092 0.000 1.019 154 I CB 2.201 40.221 38.000 0.033 0.000 1.227 154 I HN 0.386 nan 8.210 nan 0.000 0.434 155 K N 3.382 123.828 120.400 0.076 0.000 2.276 155 K HA 0.582 4.898 4.320 -0.006 0.000 0.283 155 K C -0.482 176.141 176.600 0.039 0.000 1.044 155 K CA -0.581 55.748 56.287 0.071 0.000 0.944 155 K CB 1.820 34.362 32.500 0.071 0.000 1.012 155 K HN 0.590 nan 8.250 nan 0.000 0.472 156 V N -0.352 119.586 119.914 0.040 0.000 3.158 156 V HA 0.558 4.674 4.120 -0.006 0.000 0.311 156 V C -0.796 175.284 176.094 -0.024 0.000 1.181 156 V CA -1.407 60.889 62.300 -0.007 0.000 1.054 156 V CB 1.888 33.715 31.823 0.008 0.000 1.085 156 V HN 0.679 nan 8.190 nan 0.000 0.446 157 R N 1.393 121.810 120.500 -0.140 0.000 2.294 157 R HA 0.500 4.837 4.340 -0.006 0.000 0.319 157 R C -0.716 175.559 176.300 -0.040 0.000 0.984 157 R CA -0.419 55.532 56.100 -0.248 0.000 0.861 157 R CB 1.710 31.515 30.300 -0.826 0.000 1.104 157 R HN 0.884 nan 8.270 nan 0.000 0.451 158 Q N 3.374 123.196 119.800 0.037 0.000 2.340 158 Q HA 0.230 4.566 4.340 -0.006 0.000 0.259 158 Q C -1.494 174.472 176.000 -0.057 0.000 0.964 158 Q CA -0.522 55.310 55.803 0.049 0.000 0.900 158 Q CB 0.805 29.588 28.738 0.075 0.000 1.228 158 Q HN 0.509 nan 8.270 nan 0.000 0.449 159 Y N 2.239 122.606 120.300 0.112 0.000 2.352 159 Y HA 0.337 4.884 4.550 -0.005 0.000 0.339 159 Y C -0.198 175.744 175.900 0.071 0.000 0.992 159 Y CA -0.775 57.389 58.100 0.106 0.000 1.100 159 Y CB 1.514 40.020 38.460 0.076 0.000 1.192 159 Y HN 0.578 nan 8.280 nan 0.000 0.458 160 D N 2.044 122.558 120.400 0.189 0.000 2.268 160 D HA 0.210 4.846 4.640 -0.006 0.000 0.249 160 D C -0.416 175.949 176.300 0.109 0.000 1.008 160 D CA -0.425 53.647 54.000 0.120 0.000 0.939 160 D CB 1.370 42.218 40.800 0.079 0.000 1.170 160 D HN 0.586 nan 8.370 nan 0.000 0.468 161 Q N -0.063 119.784 119.800 0.078 0.000 2.451 161 Q HA -0.168 4.169 4.340 -0.006 0.000 0.305 161 Q C -0.447 175.587 176.000 0.058 0.000 1.345 161 Q CA 0.351 56.189 55.803 0.059 0.000 0.854 161 Q CB -0.850 27.918 28.738 0.049 0.000 1.162 161 Q HN 0.363 nan 8.270 nan 0.000 0.440 162 I N 1.051 121.658 120.570 0.060 0.000 2.395 162 I HA 0.239 4.405 4.170 -0.006 0.000 0.289 162 I C 1.018 177.150 176.117 0.025 0.000 1.023 162 I CA -0.485 60.839 61.300 0.040 0.000 1.350 162 I CB 0.860 38.881 38.000 0.036 0.000 1.409 162 I HN 0.216 nan 8.210 nan 0.000 0.507 163 I N 7.155 127.734 120.570 0.015 0.000 2.471 163 I HA 0.240 4.407 4.170 -0.006 0.000 0.286 163 I C 0.100 176.221 176.117 0.006 0.000 1.079 163 I CA 0.280 61.587 61.300 0.011 0.000 1.398 163 I CB 0.686 38.691 38.000 0.008 0.000 1.403 163 I HN 0.439 nan 8.210 nan 0.000 0.530 164 I N 6.248 126.825 120.570 0.011 0.000 2.685 164 I HA 0.279 4.446 4.170 -0.006 0.000 0.289 164 I C -1.087 175.042 176.117 0.020 0.000 1.292 164 I CA -0.344 60.962 61.300 0.010 0.000 1.050 164 I CB 1.648 39.654 38.000 0.009 0.000 1.301 164 I HN 0.577 nan 8.210 nan 0.000 0.425 165 E N 7.581 127.792 120.200 0.019 0.000 2.216 165 E HA 0.503 4.849 4.350 -0.006 0.000 0.279 165 E C -1.029 175.595 176.600 0.040 0.000 0.997 165 E CA -0.766 55.653 56.400 0.033 0.000 0.817 165 E CB 2.152 31.866 29.700 0.025 0.000 1.096 165 E HN 0.349 nan 8.360 nan 0.000 0.393 166 I N 2.284 122.895 120.570 0.068 0.000 2.420 166 I HA 0.215 4.381 4.170 -0.006 0.000 0.282 166 I C 0.434 176.609 176.117 0.097 0.000 1.019 166 I CA -0.531 60.804 61.300 0.058 0.000 1.130 166 I CB 0.642 38.663 38.000 0.035 0.000 1.262 166 I HN 0.749 nan 8.210 nan 0.000 0.454 167 A N 4.860 127.726 122.820 0.076 0.000 2.783 167 A HA -0.100 4.217 4.320 -0.006 0.000 0.292 167 A C 1.507 179.196 177.584 0.176 0.000 1.495 167 A CA 1.381 53.480 52.037 0.104 0.000 0.787 167 A CB -1.808 17.243 19.000 0.084 0.000 1.017 167 A HN 2.000 nan 8.150 nan 0.000 0.516 168 G N -2.397 106.467 108.800 0.107 0.000 2.199 168 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.254 168 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.254 168 G C -0.001 174.886 174.900 -0.022 0.000 0.982 168 G CA 0.645 45.766 45.100 0.036 0.000 0.632 168 G HN 1.492 nan 8.290 nan 0.000 0.529 169 H N 1.140 120.211 119.070 0.002 0.000 2.604 169 H HA 0.329 4.881 4.556 -0.006 0.000 0.306 169 H C 0.146 175.475 175.328 0.003 0.000 1.075 169 H CA -0.192 55.858 56.048 0.003 0.000 1.357 169 H CB 0.859 30.623 29.762 0.004 0.000 1.426 169 H HN 0.190 nan 8.280 nan 0.000 0.470 170 K N 2.422 122.859 120.400 0.063 0.000 2.276 170 K HA 0.486 4.802 4.320 -0.006 0.000 0.285 170 K C -0.422 176.208 176.600 0.050 0.000 1.062 170 K CA -0.395 55.916 56.287 0.040 0.000 0.918 170 K CB 1.186 33.693 32.500 0.011 0.000 1.055 170 K HN 0.562 nan 8.250 nan 0.000 0.477 171 A N 3.883 126.729 122.820 0.044 0.000 2.430 171 A HA 0.802 5.118 4.320 -0.006 0.000 0.300 171 A C -0.818 176.784 177.584 0.029 0.000 1.124 171 A CA -0.867 51.193 52.037 0.038 0.000 0.766 171 A CB 0.960 19.983 19.000 0.038 0.000 1.328 171 A HN 0.702 nan 8.150 nan 0.000 0.424 172 I N 0.806 121.393 120.570 0.028 0.000 2.534 172 I HA 0.621 4.787 4.170 -0.006 0.000 0.286 172 I C 0.302 176.438 176.117 0.031 0.000 1.094 172 I CA -0.146 61.170 61.300 0.028 0.000 1.055 172 I CB 1.973 39.988 38.000 0.026 0.000 1.225 172 I HN 0.981 nan 8.210 nan 0.000 0.435 173 G N 3.218 112.040 108.800 0.036 0.000 2.494 173 G HA2 0.360 4.317 3.960 -0.006 0.000 0.308 173 G HA3 0.360 4.317 3.960 -0.006 0.000 0.308 173 G C -1.298 173.635 174.900 0.054 0.000 1.263 173 G CA -0.443 44.682 45.100 0.041 0.000 0.840 173 G HN 0.274 nan 8.290 nan 0.000 0.479 174 T N 0.495 115.083 114.554 0.056 0.000 2.832 174 T HA 0.516 4.862 4.350 -0.006 0.000 0.296 174 T C -0.259 174.485 174.700 0.074 0.000 0.968 174 T CA 0.049 62.194 62.100 0.074 0.000 1.107 174 T CB 1.202 70.109 68.868 0.065 0.000 0.916 174 T HN 0.527 nan 8.240 nan 0.000 0.517 175 V N 5.408 125.386 119.914 0.106 0.000 2.531 175 V HA 0.433 4.550 4.120 -0.006 0.000 0.301 175 V C -0.131 176.051 176.094 0.146 0.000 1.034 175 V CA -0.909 61.447 62.300 0.092 0.000 0.865 175 V CB 1.587 33.444 31.823 0.056 0.000 0.995 175 V HN 0.721 nan 8.190 nan 0.000 0.424 176 L N 4.826 126.108 121.223 0.098 0.000 2.343 176 L HA 0.716 5.052 4.340 -0.006 0.000 0.275 176 L C -0.587 176.327 176.870 0.073 0.000 1.056 176 L CA -0.802 54.097 54.840 0.099 0.000 0.804 176 L CB 1.730 43.822 42.059 0.055 0.000 1.203 176 L HN 0.328 nan 8.230 nan 0.000 0.440 177 V N 1.322 121.279 119.914 0.072 0.000 2.487 177 V HA 0.939 5.056 4.120 -0.006 0.000 0.298 177 V C 0.289 176.360 176.094 -0.038 0.000 1.028 177 V CA -0.247 62.059 62.300 0.010 0.000 0.860 177 V CB 1.347 33.179 31.823 0.015 0.000 0.991 177 V HN 1.021 nan 8.190 nan 0.000 0.427 178 G N 4.867 113.643 108.800 -0.041 0.000 2.340 178 G HA2 0.455 4.412 3.960 -0.006 0.000 0.299 178 G HA3 0.455 4.412 3.960 -0.006 0.000 0.299 178 G C -3.227 171.652 174.900 -0.035 0.000 1.291 178 G CA -0.580 44.492 45.100 -0.047 0.000 0.841 178 G HN 0.397 nan 8.290 nan 0.000 0.500 179 P HA 0.214 nan 4.420 nan 0.000 0.230 179 P C 0.084 177.371 177.300 -0.022 0.000 1.791 179 P CA 0.338 63.424 63.100 -0.024 0.000 1.020 179 P CB 0.076 31.765 31.700 -0.018 0.000 1.977 180 T N 1.786 116.326 114.554 -0.024 0.000 2.922 180 T HA 0.359 4.706 4.350 -0.006 0.000 0.285 180 T C -1.641 173.046 174.700 -0.022 0.000 1.005 180 T CA -2.044 60.041 62.100 -0.024 0.000 1.061 180 T CB 0.864 69.717 68.868 -0.024 0.000 1.007 180 T HN -0.021 nan 8.240 nan 0.000 0.502 181 P HA 0.150 nan 4.420 nan 0.000 0.231 181 P C -0.448 176.842 177.300 -0.018 0.000 1.168 181 P CA 0.194 63.282 63.100 -0.020 0.000 0.779 181 P CB 0.170 31.858 31.700 -0.020 0.000 0.844 182 V N -5.464 114.438 119.914 -0.019 0.000 3.216 182 V HA 0.485 4.602 4.120 -0.006 0.000 0.302 182 V C -1.206 174.876 176.094 -0.018 0.000 1.286 182 V CA -1.397 60.893 62.300 -0.017 0.000 1.048 182 V CB 1.715 33.529 31.823 -0.016 0.000 1.081 182 V HN -0.304 nan 8.190 nan 0.000 0.442 183 N N 1.707 120.396 118.700 -0.017 0.000 2.468 183 N HA 0.496 5.232 4.740 -0.006 0.000 0.265 183 N C -0.743 174.758 175.510 -0.015 0.000 1.199 183 N CA 0.292 53.332 53.050 -0.017 0.000 0.928 183 N CB 0.917 39.394 38.487 -0.016 0.000 1.059 183 N HN 0.724 nan 8.380 nan 0.000 0.467 184 I N 3.232 123.793 120.570 -0.015 0.000 2.389 184 I HA 0.271 4.438 4.170 -0.006 0.000 0.288 184 I C -0.255 175.855 176.117 -0.011 0.000 0.999 184 I CA -0.746 60.545 61.300 -0.015 0.000 1.129 184 I CB 1.550 39.538 38.000 -0.019 0.000 1.288 184 I HN 0.158 nan 8.210 nan 0.000 0.444 185 I N 5.800 126.363 120.570 -0.011 0.000 2.291 185 I HA 0.364 4.531 4.170 -0.006 0.000 0.290 185 I C 0.850 176.960 176.117 -0.011 0.000 1.050 185 I CA 0.056 61.351 61.300 -0.009 0.000 1.245 185 I CB 0.419 38.414 38.000 -0.009 0.000 1.405 185 I HN 0.607 nan 8.210 nan 0.000 0.478 186 G N 5.752 114.547 108.800 -0.007 0.000 2.568 186 G HA2 0.403 4.359 3.960 -0.006 0.000 0.293 186 G HA3 0.403 4.359 3.960 -0.006 0.000 0.293 186 G C 0.863 175.760 174.900 -0.005 0.000 1.347 186 G CA -0.528 44.567 45.100 -0.008 0.000 1.039 186 G HN 0.538 nan 8.290 nan 0.000 0.523 187 R N 0.116 120.614 120.500 -0.004 0.000 2.120 187 R HA -0.128 4.209 4.340 -0.006 0.000 0.234 187 R C 2.461 178.762 176.300 0.003 0.000 1.123 187 R CA 1.429 57.528 56.100 -0.002 0.000 0.975 187 R CB -0.194 30.106 30.300 -0.000 0.000 0.866 187 R HN 0.699 nan 8.270 nan 0.000 0.446 188 N N 1.424 120.129 118.700 0.008 0.000 2.104 188 N HA -0.209 4.527 4.740 -0.006 0.000 0.190 188 N C 1.636 177.153 175.510 0.011 0.000 1.024 188 N CA 1.611 54.668 53.050 0.012 0.000 0.853 188 N CB -0.439 38.059 38.487 0.019 0.000 1.008 188 N HN 0.283 nan 8.380 nan 0.000 0.424 189 L N -0.106 121.123 121.223 0.009 0.000 2.298 189 L HA 0.171 4.508 4.340 -0.006 0.000 0.209 189 L C 2.566 179.436 176.870 -0.001 0.000 1.084 189 L CA 0.090 54.935 54.840 0.008 0.000 0.816 189 L CB -0.255 41.810 42.059 0.011 0.000 0.967 189 L HN 0.021 nan 8.230 nan 0.000 0.460 190 L N -0.291 120.927 121.223 -0.009 0.000 2.042 190 L HA -0.207 4.129 4.340 -0.006 0.000 0.210 190 L C 2.596 179.455 176.870 -0.018 0.000 1.076 190 L CA 1.515 56.342 54.840 -0.021 0.000 0.749 190 L CB -0.901 41.145 42.059 -0.021 0.000 0.893 190 L HN 0.258 nan 8.230 nan 0.000 0.432 191 T N -1.312 113.238 114.554 -0.007 0.000 2.746 191 T HA -0.271 4.075 4.350 -0.006 0.000 0.267 191 T C 1.846 176.546 174.700 0.001 0.000 1.039 191 T CA 1.362 63.460 62.100 -0.003 0.000 1.142 191 T CB -0.140 68.729 68.868 0.002 0.000 0.866 191 T HN 0.364 nan 8.240 nan 0.000 0.444 192 Q N 0.776 120.580 119.800 0.006 0.000 2.297 192 Q HA 0.003 4.339 4.340 -0.006 0.000 0.204 192 Q C 2.088 178.100 176.000 0.020 0.000 0.962 192 Q CA 0.777 56.589 55.803 0.015 0.000 0.879 192 Q CB -0.198 28.552 28.738 0.019 0.000 0.947 192 Q HN 0.769 nan 8.270 nan 0.000 0.462 193 I N -4.359 116.215 120.570 0.006 0.000 3.793 193 I HA 0.380 4.546 4.170 -0.006 0.000 0.315 193 I C 0.902 177.001 176.117 -0.030 0.000 1.275 193 I CA 0.656 61.956 61.300 0.001 0.000 1.214 193 I CB 0.124 38.094 38.000 -0.050 0.000 1.018 193 I HN 0.178 nan 8.210 nan 0.000 0.439 194 G N 1.703 110.491 108.800 -0.020 0.000 2.137 194 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.237 194 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.237 194 G C 0.295 175.172 174.900 -0.038 0.000 1.002 194 G CA -0.030 45.059 45.100 -0.018 0.000 0.702 194 G HN 0.927 nan 8.290 nan 0.000 0.515 195 A N 0.225 123.015 122.820 -0.050 0.000 2.401 195 A HA 0.840 5.156 4.320 -0.006 0.000 0.259 195 A C 0.772 178.340 177.584 -0.028 0.000 1.103 195 A CA 1.037 53.043 52.037 -0.051 0.000 0.789 195 A CB 0.555 19.520 19.000 -0.059 0.000 1.035 195 A HN 1.851 nan 8.150 nan 0.000 0.491 196 T N -0.188 114.353 114.554 -0.022 0.000 2.906 196 T HA 0.601 4.947 4.350 -0.006 0.000 0.295 196 T C -0.793 173.908 174.700 0.001 0.000 1.075 196 T CA -0.710 61.384 62.100 -0.011 0.000 1.005 196 T CB 1.128 69.987 68.868 -0.015 0.000 1.136 196 T HN 0.618 nan 8.240 nan 0.000 0.498 197 L N 2.140 123.375 121.223 0.019 0.000 2.282 197 L HA 0.641 4.977 4.340 -0.006 0.000 0.288 197 L C -1.055 175.858 176.870 0.071 0.000 1.033 197 L CA -0.254 54.621 54.840 0.057 0.000 0.807 197 L CB 0.700 42.807 42.059 0.079 0.000 1.209 197 L HN 0.804 nan 8.230 nan 0.000 0.423 198 N N 5.004 123.758 118.700 0.091 0.000 2.296 198 N HA 0.785 5.521 4.740 -0.006 0.000 0.294 198 N C -1.276 174.334 175.510 0.166 0.000 1.033 198 N CA -0.359 52.712 53.050 0.035 0.000 0.839 198 N CB 1.591 40.083 38.487 0.008 0.000 1.395 198 N HN 0.453 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574