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 1b6k_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.305 177.300 0.009 0.000 1.155 101 P CA 0.000 63.113 63.100 0.022 0.000 0.800 101 P CB 0.000 31.717 31.700 0.029 0.000 0.726 102 Q N 1.373 121.182 119.800 0.016 0.000 2.333 102 Q HA 0.674 5.014 4.340 -0.000 0.000 0.268 102 Q C -1.223 174.788 176.000 0.017 0.000 1.007 102 Q CA -0.608 55.202 55.803 0.013 0.000 0.810 102 Q CB 1.049 29.798 28.738 0.018 0.000 1.264 102 Q HN 0.425 nan 8.270 nan 0.000 0.452 103 I N 3.935 124.509 120.570 0.006 0.000 2.362 103 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 103 I C 0.473 176.585 176.117 -0.009 0.000 0.994 103 I CA -0.703 60.602 61.300 0.008 0.000 1.158 103 I CB 1.790 39.790 38.000 0.000 0.000 1.315 103 I HN 0.679 nan 8.210 nan 0.000 0.451 104 T N 3.674 118.233 114.554 0.008 0.000 2.849 104 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 104 T C 0.463 175.096 174.700 -0.111 0.000 1.004 104 T CA -0.615 61.446 62.100 -0.065 0.000 1.021 104 T CB 1.289 70.173 68.868 0.027 0.000 1.013 104 T HN 0.470 nan 8.240 nan 0.000 0.527 105 L N 0.263 121.313 121.223 -0.288 0.000 2.872 105 L HA 0.316 4.656 4.340 -0.000 0.000 0.245 105 L C 1.149 177.906 176.870 -0.188 0.000 1.211 105 L CA -0.578 54.132 54.840 -0.216 0.000 1.013 105 L CB -0.372 41.553 42.059 -0.223 0.000 1.326 105 L HN 0.778 nan 8.230 nan 0.000 0.525 106 W N 1.075 122.369 121.300 -0.009 0.000 2.363 106 W HA -0.078 4.581 4.660 -0.003 0.000 0.296 106 W C 1.171 177.685 176.519 -0.010 0.000 1.212 106 W CA 0.499 57.839 57.345 -0.009 0.000 1.260 106 W CB 0.167 29.623 29.460 -0.006 0.000 1.131 106 W HN 0.036 nan 8.180 nan 0.000 0.530 107 K N -0.219 120.304 120.400 0.204 0.000 2.346 107 K HA 0.433 4.753 4.320 -0.000 0.000 0.238 107 K C -0.263 176.370 176.600 0.055 0.000 1.039 107 K CA -1.171 55.185 56.287 0.114 0.000 0.861 107 K CB 1.355 33.916 32.500 0.102 0.000 1.278 107 K HN -0.345 nan 8.250 nan 0.000 0.460 108 R N 2.219 122.740 120.500 0.035 0.000 2.489 108 R HA 0.059 4.399 4.340 -0.000 0.000 0.287 108 R C -1.977 174.330 176.300 0.013 0.000 1.053 108 R CA -1.175 54.933 56.100 0.013 0.000 1.036 108 R CB -0.052 30.254 30.300 0.009 0.000 0.966 108 R HN 0.322 nan 8.270 nan 0.000 0.432 109 P HA 0.044 nan 4.420 nan 0.000 0.249 109 P C -0.783 176.518 177.300 0.002 0.000 1.737 109 P CA 0.260 63.361 63.100 0.001 0.000 1.128 109 P CB 0.103 31.796 31.700 -0.011 0.000 1.942 110 L N 3.440 124.668 121.223 0.008 0.000 2.276 110 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 110 L C 0.889 177.764 176.870 0.009 0.000 1.061 110 L CA -0.822 54.022 54.840 0.007 0.000 0.807 110 L CB 1.577 43.641 42.059 0.008 0.000 1.177 110 L HN 0.122 nan 8.230 nan 0.000 0.429 111 V N -0.603 119.315 119.914 0.007 0.000 3.141 111 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 111 V C -0.094 176.006 176.094 0.011 0.000 1.157 111 V CA -0.693 61.614 62.300 0.011 0.000 1.041 111 V CB 1.929 33.759 31.823 0.013 0.000 1.071 111 V HN 0.612 nan 8.190 nan 0.000 0.441 112 T N 3.591 118.154 114.554 0.014 0.000 2.806 112 T HA 0.714 5.063 4.350 -0.000 0.000 0.290 112 T C -0.019 174.689 174.700 0.014 0.000 0.966 112 T CA 0.057 62.164 62.100 0.011 0.000 1.060 112 T CB 0.539 69.414 68.868 0.012 0.000 0.927 112 T HN 0.903 nan 8.240 nan 0.000 0.485 113 I N 0.047 120.622 120.570 0.008 0.000 3.108 113 I HA 0.801 4.970 4.170 -0.000 0.000 0.312 113 I C -0.510 175.609 176.117 0.002 0.000 1.095 113 I CA -1.589 59.715 61.300 0.008 0.000 1.000 113 I CB 2.329 40.331 38.000 0.004 0.000 1.229 113 I HN 0.407 nan 8.210 nan 0.000 0.454 114 R N 3.659 124.160 120.500 0.002 0.000 2.502 114 R HA 0.761 5.100 4.340 -0.000 0.000 0.300 114 R C -1.969 174.325 176.300 -0.010 0.000 0.984 114 R CA -0.611 55.486 56.100 -0.004 0.000 0.882 114 R CB 1.906 32.206 30.300 -0.002 0.000 1.180 114 R HN 0.916 nan 8.270 nan 0.000 0.444 115 I N 3.279 123.837 120.570 -0.020 0.000 2.644 115 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 115 I C 0.363 176.454 176.117 -0.043 0.000 1.180 115 I CA 0.129 61.410 61.300 -0.031 0.000 1.040 115 I CB 2.001 39.978 38.000 -0.039 0.000 1.255 115 I HN 0.901 nan 8.210 nan 0.000 0.422 116 G N 4.498 113.270 108.800 -0.047 0.000 2.203 116 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.263 116 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.263 116 G C 1.056 175.935 174.900 -0.035 0.000 1.012 116 G CA 0.570 45.639 45.100 -0.052 0.000 0.749 116 G HN 2.105 nan 8.290 nan 0.000 0.512 117 G N -2.110 106.675 108.800 -0.025 0.000 2.199 117 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 117 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 117 G C 0.237 175.126 174.900 -0.017 0.000 0.982 117 G CA 1.076 46.165 45.100 -0.018 0.000 0.632 117 G HN 1.147 nan 8.290 nan 0.000 0.529 118 Q N -0.443 119.344 119.800 -0.022 0.000 2.257 118 Q HA 0.743 5.083 4.340 -0.000 0.000 0.262 118 Q C -0.087 175.904 176.000 -0.016 0.000 0.997 118 Q CA -0.739 55.053 55.803 -0.019 0.000 0.873 118 Q CB 1.884 30.608 28.738 -0.024 0.000 1.312 118 Q HN 0.321 nan 8.270 nan 0.000 0.450 119 L N 1.961 123.177 121.223 -0.012 0.000 2.295 119 L HA 0.538 4.877 4.340 -0.000 0.000 0.285 119 L C -0.341 176.524 176.870 -0.009 0.000 1.035 119 L CA -0.370 54.465 54.840 -0.008 0.000 0.806 119 L CB 1.037 43.093 42.059 -0.005 0.000 1.214 119 L HN 0.456 nan 8.230 nan 0.000 0.426 120 K N 1.953 122.348 120.400 -0.007 0.000 2.480 120 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 120 K C -1.242 175.355 176.600 -0.004 0.000 0.990 120 K CA -1.037 55.245 56.287 -0.008 0.000 0.857 120 K CB 2.371 34.863 32.500 -0.013 0.000 1.384 120 K HN 0.322 nan 8.250 nan 0.000 0.446 121 E N 0.889 121.086 120.200 -0.004 0.000 2.197 121 E HA 0.542 4.892 4.350 -0.000 0.000 0.281 121 E C -1.140 175.458 176.600 -0.003 0.000 0.995 121 E CA -0.442 55.958 56.400 -0.001 0.000 0.808 121 E CB 1.907 31.607 29.700 -0.000 0.000 1.093 121 E HN 0.646 nan 8.360 nan 0.000 0.394 122 A N 2.821 125.640 122.820 -0.002 0.000 2.498 122 A HA 0.541 4.860 4.320 -0.000 0.000 0.298 122 A C -1.317 176.265 177.584 -0.004 0.000 1.075 122 A CA -0.738 51.297 52.037 -0.004 0.000 0.714 122 A CB 1.225 20.222 19.000 -0.004 0.000 1.299 122 A HN 0.450 nan 8.150 nan 0.000 0.407 123 L N 1.706 122.925 121.223 -0.006 0.000 2.292 123 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 123 L C -0.701 176.163 176.870 -0.011 0.000 1.065 123 L CA -0.167 54.669 54.840 -0.008 0.000 0.806 123 L CB 0.622 42.675 42.059 -0.011 0.000 1.175 123 L HN 0.578 nan 8.230 nan 0.000 0.431 124 L N 5.056 126.272 121.223 -0.012 0.000 2.342 124 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 124 L C -0.501 176.358 176.870 -0.019 0.000 1.095 124 L CA -0.147 54.683 54.840 -0.016 0.000 0.843 124 L CB 0.390 42.438 42.059 -0.018 0.000 1.201 124 L HN 0.592 nan 8.230 nan 0.000 0.445 125 D N 1.932 122.321 120.400 -0.019 0.000 2.441 125 D HA 0.117 4.757 4.640 -0.000 0.000 0.231 125 D C 1.170 177.458 176.300 -0.021 0.000 1.073 125 D CA -0.396 53.591 54.000 -0.022 0.000 0.850 125 D CB 1.535 42.321 40.800 -0.022 0.000 1.062 125 D HN 0.556 nan 8.370 nan 0.000 0.524 126 T N -0.159 114.381 114.554 -0.023 0.000 3.085 126 T HA 0.073 4.422 4.350 -0.000 0.000 0.263 126 T C 1.573 176.261 174.700 -0.019 0.000 1.127 126 T CA 0.469 62.558 62.100 -0.018 0.000 1.103 126 T CB 0.160 69.019 68.868 -0.017 0.000 0.921 126 T HN 0.301 nan 8.240 nan 0.000 0.510 127 G N 0.452 109.237 108.800 -0.025 0.000 3.088 127 G HA2 0.539 4.499 3.960 -0.000 0.000 0.217 127 G HA3 0.539 4.499 3.960 -0.000 0.000 0.217 127 G C 0.378 175.261 174.900 -0.028 0.000 1.159 127 G CA -0.018 45.066 45.100 -0.027 0.000 0.760 127 G HN 0.773 nan 8.290 nan 0.000 0.550 128 A N 0.367 123.172 122.820 -0.024 0.000 2.260 128 A HA 0.547 4.866 4.320 -0.000 0.000 0.314 128 A C 0.585 178.160 177.584 -0.016 0.000 1.257 128 A CA -0.483 51.540 52.037 -0.024 0.000 0.871 128 A CB 0.915 19.902 19.000 -0.022 0.000 1.166 128 A HN 0.031 nan 8.150 nan 0.000 0.522 129 D N 0.893 121.283 120.400 -0.016 0.000 2.149 129 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 129 D C 0.100 176.400 176.300 0.000 0.000 0.972 129 D CA 1.470 55.466 54.000 -0.006 0.000 0.835 129 D CB 0.309 41.106 40.800 -0.004 0.000 0.966 129 D HN 0.644 nan 8.370 nan 0.000 0.476 130 D N -0.606 119.793 120.400 -0.001 0.000 2.467 130 D HA 0.266 4.906 4.640 -0.000 0.000 0.245 130 D C -0.392 175.911 176.300 0.005 0.000 1.038 130 D CA -0.330 53.674 54.000 0.007 0.000 1.038 130 D CB 1.688 42.496 40.800 0.014 0.000 1.278 130 D HN -0.261 nan 8.370 nan 0.000 0.564 131 T N 0.632 115.194 114.554 0.013 0.000 2.749 131 T HA 0.410 4.759 4.350 -0.000 0.000 0.287 131 T C -0.211 174.498 174.700 0.015 0.000 0.970 131 T CA -0.504 61.603 62.100 0.011 0.000 0.980 131 T CB 0.981 69.858 68.868 0.015 0.000 0.924 131 T HN 0.035 nan 8.240 nan 0.000 0.456 132 V N 5.611 125.528 119.914 0.005 0.000 2.378 132 V HA 0.483 4.602 4.120 -0.000 0.000 0.288 132 V C -0.404 175.688 176.094 -0.002 0.000 1.016 132 V CA -0.940 61.363 62.300 0.004 0.000 0.840 132 V CB 1.339 33.159 31.823 -0.005 0.000 0.994 132 V HN 0.716 nan 8.190 nan 0.000 0.431 133 I N 3.102 123.671 120.570 -0.002 0.000 2.493 133 I HA 0.439 4.608 4.170 -0.000 0.000 0.298 133 I C 0.707 176.812 176.117 -0.020 0.000 0.998 133 I CA -0.729 60.563 61.300 -0.014 0.000 1.137 133 I CB 1.855 39.840 38.000 -0.024 0.000 1.310 133 I HN 0.690 nan 8.210 nan 0.000 0.445 134 E N 2.377 122.563 120.200 -0.023 0.000 2.438 134 E HA -0.078 4.272 4.350 -0.000 0.000 0.261 134 E C -0.117 176.463 176.600 -0.034 0.000 1.103 134 E CA -0.128 56.257 56.400 -0.025 0.000 0.959 134 E CB 0.470 30.157 29.700 -0.022 0.000 0.958 134 E HN 0.319 nan 8.360 nan 0.000 0.447 135 E N 2.491 122.670 120.200 -0.034 0.000 2.729 135 E HA -0.061 4.289 4.350 -0.000 0.000 0.246 135 E C -0.754 175.817 176.600 -0.047 0.000 0.984 135 E CA 0.798 57.173 56.400 -0.043 0.000 0.951 135 E CB -0.088 29.589 29.700 -0.039 0.000 0.914 135 E HN 0.403 nan 8.360 nan 0.000 0.509 136 M N 1.113 120.675 119.600 -0.063 0.000 2.520 136 M HA 0.459 4.939 4.480 -0.000 0.000 0.280 136 M C -0.606 175.644 176.300 -0.084 0.000 1.232 136 M CA -0.425 54.834 55.300 -0.069 0.000 0.892 136 M CB 1.406 33.960 32.600 -0.077 0.000 1.728 136 M HN 0.181 nan 8.290 nan 0.000 0.475 137 N N 3.240 121.901 118.700 -0.064 0.000 3.050 137 N HA 0.503 5.243 4.740 -0.000 0.000 0.289 137 N C -0.869 174.595 175.510 -0.077 0.000 1.209 137 N CA -0.248 52.773 53.050 -0.049 0.000 1.154 137 N CB -0.383 38.093 38.487 -0.018 0.000 1.444 137 N HN 0.604 nan 8.380 nan 0.000 0.529 138 L N 1.710 122.831 121.223 -0.170 0.000 2.331 138 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 138 L C -1.467 175.334 176.870 -0.115 0.000 1.106 138 L CA -1.473 53.207 54.840 -0.266 0.000 0.824 138 L CB 1.377 43.036 42.059 -0.665 0.000 1.142 138 L HN 0.464 nan 8.230 nan 0.000 0.443 139 P HA 0.456 nan 4.420 nan 0.000 0.276 139 P C -0.167 177.242 177.300 0.182 0.000 1.252 139 P CA 0.001 63.156 63.100 0.092 0.000 0.802 139 P CB 1.420 33.151 31.700 0.052 0.000 1.035 140 G N -1.796 107.148 108.800 0.240 0.000 2.555 140 G HA2 0.352 4.311 3.960 -0.000 0.000 0.686 140 G HA3 0.352 4.311 3.960 -0.000 0.000 0.686 140 G C -0.593 174.513 174.900 0.344 0.000 1.275 140 G CA -0.290 44.971 45.100 0.268 0.000 0.871 140 G HN 0.661 nan 8.290 nan 0.000 0.603 141 K N 0.123 120.636 120.400 0.187 0.000 2.237 141 K HA 0.742 5.061 4.320 -0.000 0.000 0.270 141 K C 0.465 177.074 176.600 0.015 0.000 1.015 141 K CA 0.711 57.010 56.287 0.020 0.000 0.949 141 K CB 0.644 33.111 32.500 -0.054 0.000 0.976 141 K HN 1.916 nan 8.250 nan 0.000 0.472 142 W N -2.363 118.796 121.300 -0.235 0.000 3.042 142 W HA 0.757 5.418 4.660 0.002 0.000 0.342 142 W C -0.555 175.814 176.519 -0.250 0.000 1.240 142 W CA -0.568 56.506 57.345 -0.451 0.000 1.166 142 W CB 0.555 29.418 29.460 -0.995 0.000 1.469 142 W HN 0.874 nan 8.180 nan 0.000 0.579 143 K N 1.140 121.630 120.400 0.151 0.000 2.464 143 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 143 K C -3.183 173.595 176.600 0.297 0.000 0.933 143 K CA -1.581 54.762 56.287 0.093 0.000 0.801 143 K CB 1.328 33.830 32.500 0.003 0.000 1.271 143 K HN 0.264 nan 8.250 nan 0.000 0.430 144 P HA 0.344 nan 4.420 nan 0.000 0.271 144 P C -0.847 176.530 177.300 0.127 0.000 1.218 144 P CA -0.195 63.055 63.100 0.250 0.000 0.780 144 P CB 0.687 32.511 31.700 0.206 0.000 0.901 145 K N 1.904 122.364 120.400 0.100 0.000 2.568 145 K HA 0.569 4.889 4.320 -0.000 0.000 0.273 145 K C -1.621 175.032 176.600 0.089 0.000 0.951 145 K CA -0.645 55.691 56.287 0.082 0.000 0.854 145 K CB 1.472 34.017 32.500 0.076 0.000 1.424 145 K HN 0.353 nan 8.250 nan 0.000 0.427 146 M N 4.934 124.604 119.600 0.116 0.000 2.197 146 M HA 0.454 4.934 4.480 -0.000 0.000 0.301 146 M C -0.705 175.767 176.300 0.286 0.000 0.987 146 M CA -0.851 54.562 55.300 0.188 0.000 0.921 146 M CB 1.522 34.222 32.600 0.167 0.000 1.569 146 M HN 0.514 nan 8.290 nan 0.000 0.431 147 I N -0.277 120.421 120.570 0.213 0.000 2.603 147 I HA 0.980 5.149 4.170 -0.000 0.000 0.300 147 I C -0.057 175.917 176.117 -0.238 0.000 1.017 147 I CA -0.873 60.463 61.300 0.060 0.000 1.098 147 I CB 1.993 39.992 38.000 -0.002 0.000 1.279 147 I HN 0.646 nan 8.210 nan 0.000 0.437 148 G N 2.330 110.725 108.800 -0.675 0.000 2.388 148 G HA2 0.668 4.628 3.960 -0.000 0.000 0.330 148 G HA3 0.668 4.628 3.960 -0.000 0.000 0.330 148 G C -0.360 174.249 174.900 -0.486 0.000 1.142 148 G CA -0.514 43.927 45.100 -1.099 0.000 0.908 148 G HN 1.032 nan 8.290 nan 0.000 0.473 149 G N 0.173 108.762 108.800 -0.352 0.000 3.119 149 G HA2 0.409 4.369 3.960 -0.000 0.000 0.206 149 G HA3 0.409 4.369 3.960 -0.000 0.000 0.206 149 G C 0.814 175.618 174.900 -0.160 0.000 1.313 149 G CA -0.418 44.567 45.100 -0.191 0.000 1.010 149 G HN 0.590 nan 8.290 nan 0.000 0.578 150 I N 0.045 120.557 120.570 -0.097 0.000 2.353 150 I HA 0.118 4.287 4.170 -0.000 0.000 0.248 150 I C 2.268 178.355 176.117 -0.050 0.000 1.119 150 I CA 1.962 63.222 61.300 -0.067 0.000 1.417 150 I CB 0.078 38.050 38.000 -0.046 0.000 1.078 150 I HN 0.423 nan 8.210 nan 0.000 0.421 151 G N -0.577 108.196 108.800 -0.044 0.000 3.126 151 G HA2 0.545 4.505 3.960 -0.000 0.000 0.224 151 G HA3 0.545 4.505 3.960 -0.000 0.000 0.224 151 G C 0.542 175.445 174.900 0.006 0.000 1.142 151 G CA 0.394 45.485 45.100 -0.015 0.000 0.759 151 G HN 0.736 nan 8.290 nan 0.000 0.550 152 G N -0.842 107.945 108.800 -0.022 0.000 2.332 152 G HA2 0.298 4.258 3.960 -0.000 0.000 0.265 152 G HA3 0.298 4.258 3.960 -0.000 0.000 0.265 152 G C -1.539 173.342 174.900 -0.033 0.000 1.329 152 G CA -1.077 44.064 45.100 0.068 0.000 0.949 152 G HN 0.074 nan 8.290 nan 0.000 0.476 153 F N 0.579 120.530 119.950 0.001 0.000 2.523 153 F HA 0.840 5.367 4.527 -0.001 0.000 0.329 153 F C 0.862 176.662 175.800 0.000 0.000 1.061 153 F CA -0.715 57.286 58.000 0.001 0.000 0.967 153 F CB 1.930 40.932 39.000 0.003 0.000 1.218 153 F HN 0.606 nan 8.300 nan 0.000 0.480 154 I N -1.194 119.478 120.570 0.170 0.000 2.828 154 I HA 0.580 4.749 4.170 -0.000 0.000 0.302 154 I C -1.364 174.810 176.117 0.096 0.000 1.101 154 I CA -1.185 60.173 61.300 0.096 0.000 1.031 154 I CB 2.331 40.353 38.000 0.038 0.000 1.231 154 I HN 0.393 nan 8.210 nan 0.000 0.427 155 K N 4.148 124.585 120.400 0.062 0.000 2.234 155 K HA 0.620 4.939 4.320 -0.000 0.000 0.282 155 K C -0.510 176.099 176.600 0.015 0.000 1.039 155 K CA -0.604 55.711 56.287 0.046 0.000 0.928 155 K CB 1.802 34.321 32.500 0.032 0.000 1.039 155 K HN 0.592 nan 8.250 nan 0.000 0.470 156 V N -0.301 119.621 119.914 0.013 0.000 3.160 156 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 156 V C -0.907 175.155 176.094 -0.053 0.000 1.181 156 V CA -1.379 60.909 62.300 -0.021 0.000 1.047 156 V CB 1.996 33.825 31.823 0.010 0.000 1.068 156 V HN 0.683 nan 8.190 nan 0.000 0.441 157 R N 1.479 121.905 120.500 -0.123 0.000 2.387 157 R HA 0.496 4.836 4.340 -0.000 0.000 0.314 157 R C -0.767 175.480 176.300 -0.088 0.000 0.958 157 R CA -0.477 55.483 56.100 -0.233 0.000 0.846 157 R CB 2.006 31.854 30.300 -0.754 0.000 1.147 157 R HN 0.905 nan 8.270 nan 0.000 0.447 158 Q N 3.468 123.255 119.800 -0.022 0.000 2.296 158 Q HA 0.200 4.540 4.340 -0.000 0.000 0.257 158 Q C -1.425 174.544 176.000 -0.052 0.000 0.942 158 Q CA -0.335 55.483 55.803 0.025 0.000 0.939 158 Q CB 0.695 29.468 28.738 0.058 0.000 1.198 158 Q HN 0.516 nan 8.270 nan 0.000 0.429 159 Y N 2.387 122.754 120.300 0.113 0.000 2.352 159 Y HA 0.332 4.881 4.550 -0.002 0.000 0.339 159 Y C -0.326 175.618 175.900 0.075 0.000 0.992 159 Y CA -0.807 57.361 58.100 0.114 0.000 1.100 159 Y CB 1.651 40.164 38.460 0.087 0.000 1.192 159 Y HN 0.605 nan 8.280 nan 0.000 0.458 160 D N 2.460 122.983 120.400 0.205 0.000 2.228 160 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 160 D C -0.355 176.013 176.300 0.113 0.000 0.995 160 D CA -0.266 53.810 54.000 0.127 0.000 0.903 160 D CB 1.296 42.146 40.800 0.083 0.000 1.205 160 D HN 0.494 nan 8.370 nan 0.000 0.459 161 Q N 0.165 120.013 119.800 0.079 0.000 2.468 161 Q HA -0.165 4.175 4.340 -0.000 0.000 0.289 161 Q C -0.514 175.522 176.000 0.059 0.000 1.299 161 Q CA 0.626 56.465 55.803 0.061 0.000 0.838 161 Q CB -1.172 27.598 28.738 0.053 0.000 1.195 161 Q HN 0.432 nan 8.270 nan 0.000 0.456 162 I N 2.379 122.985 120.570 0.060 0.000 2.325 162 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 162 I C -1.579 174.551 176.117 0.023 0.000 1.019 162 I CA -2.199 59.123 61.300 0.037 0.000 1.302 162 I CB 0.808 38.823 38.000 0.026 0.000 1.401 162 I HN -0.087 nan 8.210 nan 0.000 0.485 163 P HA 0.206 nan 4.420 nan 0.000 0.276 163 P C -0.739 176.565 177.300 0.006 0.000 1.253 163 P CA -0.082 63.026 63.100 0.012 0.000 0.766 163 P CB 1.262 32.967 31.700 0.010 0.000 0.845 164 V N 3.805 123.726 119.914 0.012 0.000 2.588 164 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 164 V C 0.191 176.298 176.094 0.020 0.000 1.042 164 V CA -0.654 61.653 62.300 0.010 0.000 0.877 164 V CB 2.073 33.902 31.823 0.010 0.000 0.996 164 V HN 0.507 nan 8.190 nan 0.000 0.425 165 E N 4.262 124.473 120.200 0.019 0.000 2.134 165 E HA 0.648 4.998 4.350 -0.000 0.000 0.278 165 E C -1.045 175.579 176.600 0.040 0.000 0.959 165 E CA -0.366 56.053 56.400 0.031 0.000 0.783 165 E CB 1.139 30.850 29.700 0.019 0.000 1.095 165 E HN 0.623 nan 8.360 nan 0.000 0.399 169 H N 1.792 120.863 119.070 0.002 0.000 2.604 169 H HA 0.498 5.054 4.556 -0.000 0.000 0.306 169 H C 0.235 175.564 175.328 0.002 0.000 1.075 169 H CA 0.003 56.052 56.048 0.002 0.000 1.357 169 H CB 1.018 30.782 29.762 0.003 0.000 1.426 169 H HN 0.017 nan 8.280 nan 0.000 0.470 170 K N 2.118 122.562 120.400 0.074 0.000 2.295 170 K HA 0.619 4.938 4.320 -0.000 0.000 0.270 170 K C -0.421 176.216 176.600 0.061 0.000 1.011 170 K CA -0.300 56.016 56.287 0.049 0.000 0.953 170 K CB 0.992 33.505 32.500 0.021 0.000 0.956 170 K HN 0.664 nan 8.250 nan 0.000 0.477 171 A N 2.445 125.291 122.820 0.043 0.000 2.599 171 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 171 A C -1.711 175.890 177.584 0.028 0.000 1.101 171 A CA -0.754 51.305 52.037 0.037 0.000 0.674 171 A CB 1.376 20.398 19.000 0.037 0.000 1.277 171 A HN 0.726 nan 8.150 nan 0.000 0.419 172 I N 0.074 120.661 120.570 0.027 0.000 2.685 172 I HA 0.660 4.830 4.170 -0.000 0.000 0.289 172 I C -0.219 175.916 176.117 0.030 0.000 1.292 172 I CA 0.485 61.802 61.300 0.027 0.000 1.050 172 I CB 1.819 39.835 38.000 0.026 0.000 1.301 172 I HN 1.531 nan 8.210 nan 0.000 0.425 173 G N 3.778 112.599 108.800 0.035 0.000 2.428 173 G HA2 0.288 4.248 3.960 -0.000 0.000 0.305 173 G HA3 0.288 4.248 3.960 -0.000 0.000 0.305 173 G C -1.328 173.605 174.900 0.055 0.000 1.260 173 G CA -0.494 44.630 45.100 0.040 0.000 0.853 173 G HN 0.436 nan 8.290 nan 0.000 0.480 174 T N 0.413 115.002 114.554 0.057 0.000 2.851 174 T HA 0.506 4.856 4.350 -0.000 0.000 0.298 174 T C -0.216 174.530 174.700 0.078 0.000 0.977 174 T CA 0.089 62.236 62.100 0.077 0.000 1.126 174 T CB 1.228 70.136 68.868 0.067 0.000 0.916 174 T HN 0.564 nan 8.240 nan 0.000 0.529 175 V N 5.106 125.088 119.914 0.113 0.000 2.588 175 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 175 V C -0.311 175.874 176.094 0.153 0.000 1.042 175 V CA -0.897 61.463 62.300 0.100 0.000 0.877 175 V CB 1.755 33.618 31.823 0.067 0.000 0.996 175 V HN 0.716 nan 8.190 nan 0.000 0.425 176 L N 5.122 126.406 121.223 0.102 0.000 2.282 176 L HA 0.637 4.976 4.340 -0.000 0.000 0.288 176 L C -0.578 176.340 176.870 0.080 0.000 1.033 176 L CA -0.756 54.144 54.840 0.100 0.000 0.807 176 L CB 1.746 43.839 42.059 0.057 0.000 1.209 176 L HN 0.328 nan 8.230 nan 0.000 0.423 177 V N 2.498 122.473 119.914 0.102 0.000 2.398 177 V HA 0.890 5.009 4.120 -0.000 0.000 0.286 177 V C 0.470 176.557 176.094 -0.011 0.000 1.026 177 V CA -0.202 62.123 62.300 0.042 0.000 0.868 177 V CB 1.280 33.142 31.823 0.065 0.000 0.982 177 V HN 0.979 nan 8.190 nan 0.000 0.443 178 G N 5.040 113.827 108.800 -0.021 0.000 2.550 178 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 178 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 178 G C -3.212 171.672 174.900 -0.025 0.000 1.402 178 G CA -0.804 44.277 45.100 -0.031 0.000 0.784 178 G HN 0.407 nan 8.290 nan 0.000 0.482 179 P HA 0.198 nan 4.420 nan 0.000 0.256 179 P C -0.242 177.050 177.300 -0.013 0.000 1.688 179 P CA 0.478 63.568 63.100 -0.017 0.000 1.162 179 P CB 0.279 31.971 31.700 -0.013 0.000 1.870 180 T N 2.748 117.293 114.554 -0.015 0.000 2.855 180 T HA 0.459 4.809 4.350 -0.000 0.000 0.281 180 T C -1.828 172.864 174.700 -0.014 0.000 1.007 180 T CA -2.410 59.681 62.100 -0.014 0.000 1.009 180 T CB 1.386 70.245 68.868 -0.015 0.000 0.983 180 T HN -0.068 nan 8.240 nan 0.000 0.455 181 P HA 0.126 nan 4.420 nan 0.000 0.221 181 P C -0.098 177.195 177.300 -0.011 0.000 1.150 181 P CA 0.294 63.388 63.100 -0.011 0.000 0.800 181 P CB 0.290 31.984 31.700 -0.011 0.000 0.787 182 V N -0.466 119.440 119.914 -0.013 0.000 2.925 182 V HA 0.379 4.499 4.120 -0.000 0.000 0.311 182 V C -1.297 174.790 176.094 -0.013 0.000 1.104 182 V CA -1.160 61.133 62.300 -0.012 0.000 0.954 182 V CB 2.189 34.005 31.823 -0.011 0.000 1.022 182 V HN -0.204 nan 8.190 nan 0.000 0.427 183 N N 5.212 123.905 118.700 -0.012 0.000 2.497 183 N HA 0.462 5.202 4.740 -0.000 0.000 0.271 183 N C -0.799 174.705 175.510 -0.011 0.000 1.142 183 N CA 0.154 53.196 53.050 -0.012 0.000 0.965 183 N CB 1.324 39.804 38.487 -0.012 0.000 1.077 183 N HN 0.572 nan 8.380 nan 0.000 0.462 184 I N 3.263 123.827 120.570 -0.011 0.000 2.418 184 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 184 I C -0.255 175.857 176.117 -0.008 0.000 1.008 184 I CA -0.736 60.557 61.300 -0.011 0.000 1.104 184 I CB 1.622 39.613 38.000 -0.015 0.000 1.264 184 I HN 0.160 nan 8.210 nan 0.000 0.438 185 I N 5.573 126.138 120.570 -0.008 0.000 2.304 185 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 185 I C 0.888 177.000 176.117 -0.008 0.000 1.018 185 I CA 0.100 61.396 61.300 -0.006 0.000 1.260 185 I CB 0.711 38.707 38.000 -0.006 0.000 1.390 185 I HN 0.605 nan 8.210 nan 0.000 0.475 186 G N 5.756 114.553 108.800 -0.005 0.000 2.557 186 G HA2 0.371 4.331 3.960 -0.000 0.000 0.302 186 G HA3 0.371 4.331 3.960 -0.000 0.000 0.302 186 G C 0.894 175.792 174.900 -0.005 0.000 1.311 186 G CA -0.548 44.548 45.100 -0.006 0.000 1.030 186 G HN 0.579 nan 8.290 nan 0.000 0.509 187 R N 0.156 120.653 120.500 -0.005 0.000 2.159 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 187 R C 2.345 178.645 176.300 0.001 0.000 1.131 187 R CA 1.468 57.566 56.100 -0.004 0.000 0.982 187 R CB -0.174 30.125 30.300 -0.003 0.000 0.868 187 R HN 0.711 nan 8.270 nan 0.000 0.453 188 N N 0.825 119.528 118.700 0.005 0.000 2.223 188 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 188 N C 1.388 176.904 175.510 0.010 0.000 1.016 188 N CA 1.376 54.432 53.050 0.010 0.000 0.863 188 N CB -0.063 38.433 38.487 0.016 0.000 0.983 188 N HN 0.162 nan 8.380 nan 0.000 0.429 189 L N 0.402 121.629 121.223 0.007 0.000 2.425 189 L HA 0.306 4.645 4.340 -0.000 0.000 0.215 189 L C 2.467 179.336 176.870 -0.002 0.000 1.065 189 L CA 0.325 55.170 54.840 0.007 0.000 0.842 189 L CB -0.586 41.479 42.059 0.009 0.000 1.033 189 L HN 0.039 nan 8.230 nan 0.000 0.474 190 L N -0.539 120.679 121.223 -0.009 0.000 2.083 190 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 190 L C 2.485 179.341 176.870 -0.023 0.000 1.083 190 L CA 1.807 56.635 54.840 -0.021 0.000 0.752 190 L CB -1.035 41.011 42.059 -0.021 0.000 0.899 190 L HN 0.427 nan 8.230 nan 0.000 0.433 191 T N -3.288 111.259 114.554 -0.012 0.000 2.788 191 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 191 T C 1.751 176.447 174.700 -0.006 0.000 1.044 191 T CA 1.058 63.152 62.100 -0.009 0.000 1.139 191 T CB -0.343 68.523 68.868 -0.002 0.000 0.867 191 T HN 0.382 nan 8.240 nan 0.000 0.454 192 Q N 1.041 120.841 119.800 -0.000 0.000 2.226 192 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 192 Q C 2.303 178.310 176.000 0.012 0.000 0.975 192 Q CA 1.406 57.215 55.803 0.010 0.000 0.866 192 Q CB -0.521 28.228 28.738 0.018 0.000 0.915 192 Q HN 0.863 nan 8.270 nan 0.000 0.440 193 I N -3.696 116.865 120.570 -0.016 0.000 3.875 193 I HA 0.360 4.529 4.170 -0.000 0.000 0.329 193 I C 0.784 176.840 176.117 -0.101 0.000 1.295 193 I CA 0.083 61.346 61.300 -0.062 0.000 1.129 193 I CB -0.295 37.619 38.000 -0.143 0.000 1.008 193 I HN 0.066 nan 8.210 nan 0.000 0.413 197 L N 1.804 123.041 121.223 0.024 0.000 2.296 197 L HA 0.648 4.987 4.340 -0.000 0.000 0.286 197 L C -0.694 176.228 176.870 0.086 0.000 1.023 197 L CA -0.784 54.096 54.840 0.065 0.000 0.812 197 L CB 1.294 43.412 42.059 0.099 0.000 1.223 197 L HN 0.705 nan 8.230 nan 0.000 0.421 198 N N 3.790 122.552 118.700 0.103 0.000 2.258 198 N HA 0.764 5.504 4.740 -0.000 0.000 0.299 198 N C -1.103 174.517 175.510 0.184 0.000 1.047 198 N CA -0.440 52.646 53.050 0.061 0.000 0.814 198 N CB 2.101 40.592 38.487 0.006 0.000 1.413 198 N HN 0.404 nan 8.380 nan 0.000 0.478 199 F N 0.000 119.929 119.950 -0.035 0.000 2.286 199 F HA 0.000 4.528 4.527 0.002 0.000 0.279 199 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 199 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574