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 2bqv_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.309 177.300 0.015 0.000 1.155 101 P CA 0.000 63.116 63.100 0.026 0.000 0.800 101 P CB 0.000 31.718 31.700 0.029 0.000 0.726 102 Q N 0.698 120.511 119.800 0.022 0.000 2.333 102 Q HA 0.665 5.014 4.340 0.014 0.000 0.265 102 Q C -1.138 174.879 176.000 0.029 0.000 0.989 102 Q CA -0.636 55.181 55.803 0.024 0.000 0.842 102 Q CB 0.961 29.718 28.738 0.032 0.000 1.262 102 Q HN 0.361 nan 8.270 nan 0.000 0.451 103 I N 3.803 124.386 120.570 0.022 0.000 2.378 103 I HA 0.284 4.463 4.170 0.014 0.000 0.291 103 I C 0.448 176.579 176.117 0.024 0.000 0.992 103 I CA -0.713 60.601 61.300 0.024 0.000 1.154 103 I CB 1.880 39.884 38.000 0.006 0.000 1.315 103 I HN 0.684 nan 8.210 nan 0.000 0.448 104 T N 3.570 118.157 114.554 0.055 0.000 2.847 104 T HA 0.498 4.857 4.350 0.014 0.000 0.279 104 T C 0.404 175.079 174.700 -0.041 0.000 0.984 104 T CA -0.663 61.463 62.100 0.043 0.000 0.988 104 T CB 1.326 70.335 68.868 0.236 0.000 1.040 104 T HN 0.473 nan 8.240 nan 0.000 0.528 105 L N 0.011 121.091 121.223 -0.237 0.000 2.965 105 L HA 0.331 4.679 4.340 0.014 0.000 0.254 105 L C 0.889 177.568 176.870 -0.319 0.000 1.220 105 L CA -0.563 54.120 54.840 -0.261 0.000 1.023 105 L CB -0.297 41.591 42.059 -0.285 0.000 1.355 105 L HN 0.758 nan 8.230 nan 0.000 0.545 106 W N 0.978 122.272 121.300 -0.010 0.000 2.519 106 W HA -0.040 4.629 4.660 0.014 0.000 0.266 106 W C 1.442 177.954 176.519 -0.011 0.000 1.253 106 W CA 0.131 57.469 57.345 -0.011 0.000 1.274 106 W CB 0.134 29.589 29.460 -0.008 0.000 1.114 106 W HN 0.289 nan 8.180 nan 0.000 0.596 107 Q N -0.439 119.447 119.800 0.143 0.000 2.528 107 Q HA 0.480 4.828 4.340 0.014 0.000 0.289 107 Q C -0.355 175.662 176.000 0.028 0.000 1.091 107 Q CA -1.104 54.749 55.803 0.083 0.000 0.797 107 Q CB 1.048 29.838 28.738 0.088 0.000 1.466 107 Q HN -0.076 nan 8.270 nan 0.000 0.436 108 R N 1.426 121.935 120.500 0.015 0.000 2.522 108 R HA 0.134 4.482 4.340 0.014 0.000 0.284 108 R C -1.876 174.423 176.300 -0.002 0.000 1.032 108 R CA -1.116 54.981 56.100 -0.004 0.000 1.049 108 R CB 0.081 30.379 30.300 -0.004 0.000 0.956 108 R HN 0.472 nan 8.270 nan 0.000 0.422 109 P HA 0.033 nan 4.420 nan 0.000 0.241 109 P C -0.736 176.559 177.300 -0.008 0.000 1.760 109 P CA 0.318 63.412 63.100 -0.010 0.000 1.081 109 P CB 0.061 31.748 31.700 -0.022 0.000 1.975 110 L N 3.053 124.275 121.223 -0.001 0.000 2.292 110 L HA 0.459 4.808 4.340 0.014 0.000 0.284 110 L C 0.891 177.762 176.870 0.001 0.000 1.065 110 L CA -0.862 53.977 54.840 -0.002 0.000 0.806 110 L CB 1.623 43.682 42.059 0.001 0.000 1.175 110 L HN 0.097 nan 8.230 nan 0.000 0.431 111 V N -0.491 119.422 119.914 -0.001 0.000 3.126 111 V HA 0.643 4.771 4.120 0.014 0.000 0.314 111 V C -0.080 176.015 176.094 0.003 0.000 1.138 111 V CA -0.630 61.671 62.300 0.002 0.000 1.034 111 V CB 1.925 33.748 31.823 -0.001 0.000 1.075 111 V HN 0.629 nan 8.190 nan 0.000 0.442 112 T N 3.730 118.288 114.554 0.007 0.000 2.837 112 T HA 0.723 5.081 4.350 0.014 0.000 0.285 112 T C -0.068 174.638 174.700 0.009 0.000 0.984 112 T CA -0.045 62.059 62.100 0.006 0.000 1.049 112 T CB 0.779 69.652 68.868 0.008 0.000 0.947 112 T HN 0.936 nan 8.240 nan 0.000 0.472 113 I N -0.435 120.137 120.570 0.004 0.000 2.892 113 I HA 0.770 4.949 4.170 0.014 0.000 0.306 113 I C -0.799 175.319 176.117 0.002 0.000 1.078 113 I CA -1.272 60.032 61.300 0.006 0.000 1.032 113 I CB 2.332 40.333 38.000 0.001 0.000 1.229 113 I HN 0.377 nan 8.210 nan 0.000 0.435 114 K N 4.779 125.182 120.400 0.004 0.000 2.376 114 K HA 0.698 5.027 4.320 0.014 0.000 0.257 114 K C -1.848 174.749 176.600 -0.006 0.000 0.939 114 K CA -0.700 55.586 56.287 -0.001 0.000 0.809 114 K CB 2.251 34.753 32.500 0.003 0.000 1.121 114 K HN 0.824 nan 8.250 nan 0.000 0.425 115 I N 2.753 123.315 120.570 -0.014 0.000 2.610 115 I HA 0.330 4.508 4.170 0.014 0.000 0.289 115 I C 0.120 176.220 176.117 -0.029 0.000 1.163 115 I CA 0.084 61.370 61.300 -0.022 0.000 1.044 115 I CB 1.710 39.692 38.000 -0.031 0.000 1.251 115 I HN 0.881 nan 8.210 nan 0.000 0.424 116 G N 4.704 113.487 108.800 -0.028 0.000 2.273 116 G HA2 -0.116 3.852 3.960 0.014 0.000 0.280 116 G HA3 -0.116 3.852 3.960 0.014 0.000 0.280 116 G C 1.045 175.932 174.900 -0.021 0.000 1.047 116 G CA 0.499 45.581 45.100 -0.030 0.000 0.869 116 G HN 2.093 nan 8.290 nan 0.000 0.502 117 G N -1.970 106.821 108.800 -0.015 0.000 2.189 117 G HA2 -0.285 3.683 3.960 0.014 0.000 0.267 117 G HA3 -0.285 3.683 3.960 0.014 0.000 0.267 117 G C 0.339 175.232 174.900 -0.012 0.000 0.975 117 G CA 1.317 46.410 45.100 -0.011 0.000 0.644 117 G HN 1.223 nan 8.290 nan 0.000 0.537 118 Q N -0.387 119.403 119.800 -0.015 0.000 2.235 118 Q HA 0.718 5.066 4.340 0.014 0.000 0.256 118 Q C 0.116 176.109 176.000 -0.013 0.000 0.951 118 Q CA -0.719 55.075 55.803 -0.015 0.000 0.890 118 Q CB 1.829 30.555 28.738 -0.020 0.000 1.279 118 Q HN 0.336 nan 8.270 nan 0.000 0.444 119 L N 2.170 123.387 121.223 -0.010 0.000 2.307 119 L HA 0.524 4.872 4.340 0.014 0.000 0.282 119 L C -0.189 176.675 176.870 -0.009 0.000 1.051 119 L CA -0.320 54.515 54.840 -0.007 0.000 0.804 119 L CB 0.849 42.906 42.059 -0.004 0.000 1.197 119 L HN 0.481 nan 8.230 nan 0.000 0.431 120 K N 2.049 122.444 120.400 -0.009 0.000 2.509 120 K HA 0.483 4.811 4.320 0.014 0.000 0.266 120 K C -1.292 175.304 176.600 -0.007 0.000 0.987 120 K CA -0.937 55.343 56.287 -0.011 0.000 0.868 120 K CB 2.628 35.118 32.500 -0.016 0.000 1.421 120 K HN 0.453 nan 8.250 nan 0.000 0.444 121 E N 0.585 120.781 120.200 -0.008 0.000 2.204 121 E HA 0.613 4.971 4.350 0.014 0.000 0.276 121 E C -1.163 175.432 176.600 -0.008 0.000 0.974 121 E CA -0.774 55.623 56.400 -0.006 0.000 0.815 121 E CB 1.946 31.643 29.700 -0.005 0.000 1.119 121 E HN 0.576 nan 8.360 nan 0.000 0.393 122 A N 2.400 125.215 122.820 -0.008 0.000 2.572 122 A HA 0.508 4.836 4.320 0.014 0.000 0.295 122 A C -1.673 175.904 177.584 -0.011 0.000 1.072 122 A CA -0.717 51.314 52.037 -0.010 0.000 0.691 122 A CB 1.226 20.220 19.000 -0.011 0.000 1.291 122 A HN 0.467 nan 8.150 nan 0.000 0.404 123 L N 1.527 122.742 121.223 -0.013 0.000 2.292 123 L HA 0.564 4.912 4.340 0.014 0.000 0.284 123 L C -0.752 176.107 176.870 -0.018 0.000 1.065 123 L CA -0.242 54.589 54.840 -0.016 0.000 0.806 123 L CB 0.740 42.789 42.059 -0.018 0.000 1.175 123 L HN 0.583 nan 8.230 nan 0.000 0.431 124 L N 5.086 126.296 121.223 -0.020 0.000 2.325 124 L HA 0.298 4.646 4.340 0.014 0.000 0.284 124 L C -0.445 176.409 176.870 -0.026 0.000 1.089 124 L CA -0.066 54.760 54.840 -0.024 0.000 0.836 124 L CB 0.401 42.444 42.059 -0.027 0.000 1.184 124 L HN 0.584 nan 8.230 nan 0.000 0.444 125 D N 2.103 122.488 120.400 -0.024 0.000 2.454 125 D HA 0.099 4.747 4.640 0.014 0.000 0.247 125 D C 1.195 177.481 176.300 -0.023 0.000 1.129 125 D CA -0.321 53.663 54.000 -0.026 0.000 0.877 125 D CB 1.556 42.340 40.800 -0.025 0.000 1.082 125 D HN 0.590 nan 8.370 nan 0.000 0.537 126 T N -0.250 114.290 114.554 -0.025 0.000 3.051 126 T HA 0.005 4.363 4.350 0.014 0.000 0.269 126 T C 1.582 176.271 174.700 -0.018 0.000 1.127 126 T CA 0.663 62.752 62.100 -0.019 0.000 1.107 126 T CB 0.096 68.955 68.868 -0.016 0.000 0.898 126 T HN 0.298 nan 8.240 nan 0.000 0.517 127 G N 0.414 109.199 108.800 -0.025 0.000 3.141 127 G HA2 0.537 4.505 3.960 0.014 0.000 0.218 127 G HA3 0.537 4.505 3.960 0.014 0.000 0.218 127 G C 0.337 175.222 174.900 -0.025 0.000 1.170 127 G CA -0.018 45.066 45.100 -0.026 0.000 0.769 127 G HN 0.800 nan 8.290 nan 0.000 0.546 128 A N 0.318 123.125 122.820 -0.021 0.000 2.288 128 A HA 0.551 4.880 4.320 0.014 0.000 0.320 128 A C 0.614 178.193 177.584 -0.010 0.000 1.217 128 A CA -0.528 51.498 52.037 -0.019 0.000 0.840 128 A CB 1.004 19.993 19.000 -0.019 0.000 1.179 128 A HN 0.047 nan 8.150 nan 0.000 0.504 129 D N 0.954 121.351 120.400 -0.006 0.000 2.149 129 D HA -0.039 4.609 4.640 0.014 0.000 0.201 129 D C 0.057 176.361 176.300 0.008 0.000 0.972 129 D CA 1.445 55.446 54.000 0.003 0.000 0.835 129 D CB 0.286 41.092 40.800 0.008 0.000 0.966 129 D HN 0.631 nan 8.370 nan 0.000 0.476 130 D N -0.424 119.982 120.400 0.009 0.000 2.525 130 D HA 0.298 4.946 4.640 0.014 0.000 0.249 130 D C -0.324 175.982 176.300 0.011 0.000 1.072 130 D CA -0.323 53.686 54.000 0.016 0.000 1.067 130 D CB 1.389 42.204 40.800 0.025 0.000 1.282 130 D HN -0.266 nan 8.370 nan 0.000 0.587 131 T N 0.464 115.028 114.554 0.017 0.000 2.779 131 T HA 0.450 4.808 4.350 0.014 0.000 0.280 131 T C -0.677 174.033 174.700 0.016 0.000 0.987 131 T CA -0.540 61.567 62.100 0.012 0.000 0.966 131 T CB 1.287 70.164 68.868 0.014 0.000 0.933 131 T HN 0.116 nan 8.240 nan 0.000 0.442 132 V N 6.063 125.980 119.914 0.006 0.000 2.638 132 V HA 0.688 4.817 4.120 0.014 0.000 0.306 132 V C -1.376 174.714 176.094 -0.006 0.000 1.052 132 V CA -0.788 61.515 62.300 0.006 0.000 0.885 132 V CB 1.304 33.129 31.823 0.004 0.000 0.999 132 V HN 0.775 nan 8.190 nan 0.000 0.424 133 L N 4.611 125.828 121.223 -0.011 0.000 2.319 133 L HA 0.649 4.998 4.340 0.014 0.000 0.267 133 L C 0.237 177.090 176.870 -0.030 0.000 1.011 133 L CA -0.888 53.938 54.840 -0.023 0.000 0.818 133 L CB 2.017 44.055 42.059 -0.034 0.000 1.316 133 L HN 0.578 nan 8.230 nan 0.000 0.432 134 E N 0.437 120.618 120.200 -0.032 0.000 2.422 134 E HA -0.008 4.351 4.350 0.014 0.000 0.260 134 E C -0.470 176.103 176.600 -0.046 0.000 1.108 134 E CA -0.328 56.052 56.400 -0.034 0.000 0.943 134 E CB 0.487 30.169 29.700 -0.029 0.000 0.961 134 E HN 0.345 nan 8.360 nan 0.000 0.443 135 E N 2.108 122.281 120.200 -0.046 0.000 2.765 135 E HA -0.079 4.279 4.350 0.014 0.000 0.256 135 E C -0.580 175.983 176.600 -0.062 0.000 0.935 135 E CA 0.995 57.361 56.400 -0.056 0.000 0.954 135 E CB -0.009 29.662 29.700 -0.047 0.000 0.908 135 E HN 0.442 nan 8.360 nan 0.000 0.500 136 M N 1.094 120.645 119.600 -0.082 0.000 3.012 136 M HA 0.383 4.871 4.480 0.014 0.000 0.272 136 M C -1.097 175.132 176.300 -0.118 0.000 1.187 136 M CA -0.959 54.287 55.300 -0.089 0.000 0.813 136 M CB 1.546 34.089 32.600 -0.094 0.000 1.626 136 M HN 0.179 nan 8.290 nan 0.000 0.507 137 S N 0.972 116.607 115.700 -0.108 0.000 2.442 137 S HA 0.819 5.297 4.470 0.014 0.000 0.297 137 S C -1.129 173.365 174.600 -0.175 0.000 1.131 137 S CA -0.636 57.497 58.200 -0.112 0.000 1.092 137 S CB 0.361 63.530 63.200 -0.051 0.000 0.998 137 S HN 0.582 nan 8.310 nan 0.000 0.478 138 L N 4.846 125.900 121.223 -0.283 0.000 2.354 138 L HA 0.611 4.959 4.340 0.014 0.000 0.264 138 L C -2.230 174.567 176.870 -0.122 0.000 1.008 138 L CA -2.281 52.346 54.840 -0.355 0.000 0.819 138 L CB 2.078 43.619 42.059 -0.865 0.000 1.339 138 L HN 0.484 nan 8.230 nan 0.000 0.420 139 P HA 0.533 nan 4.420 nan 0.000 0.276 139 P C -0.160 177.272 177.300 0.220 0.000 1.244 139 P CA 0.062 63.220 63.100 0.096 0.000 0.801 139 P CB 1.093 32.825 31.700 0.054 0.000 1.006 140 G N 0.535 109.454 108.800 0.199 0.000 2.728 140 G HA2 -0.146 3.822 3.960 0.014 0.000 0.294 140 G HA3 -0.146 3.822 3.960 0.014 0.000 0.294 140 G C -0.824 174.213 174.900 0.229 0.000 1.342 140 G CA -0.905 44.312 45.100 0.194 0.000 0.866 140 G HN 0.630 nan 8.290 nan 0.000 0.534 141 R N -0.357 120.212 120.500 0.115 0.000 2.528 141 R HA 0.609 4.957 4.340 0.014 0.000 0.271 141 R C 0.440 176.716 176.300 -0.040 0.000 1.056 141 R CA 0.057 56.167 56.100 0.018 0.000 1.117 141 R CB 0.830 31.084 30.300 -0.077 0.000 1.085 141 R HN 0.732 nan 8.270 nan 0.000 0.530 142 W N 0.356 121.474 121.300 -0.302 0.000 2.902 142 W HA 0.582 5.246 4.660 0.006 0.000 0.346 142 W C -1.271 175.089 176.519 -0.264 0.000 1.139 142 W CA -1.043 55.996 57.345 -0.510 0.000 1.139 142 W CB 0.687 29.603 29.460 -0.906 0.000 1.439 142 W HN 0.317 nan 8.180 nan 0.000 0.558 143 K N 1.904 122.331 120.400 0.045 0.000 2.328 143 K HA 0.492 4.821 4.320 0.014 0.000 0.246 143 K C -2.490 174.256 176.600 0.242 0.000 0.955 143 K CA -1.736 54.541 56.287 -0.016 0.000 0.817 143 K CB 2.671 35.158 32.500 -0.022 0.000 1.208 143 K HN 0.091 nan 8.250 nan 0.000 0.432 144 P HA 0.227 nan 4.420 nan 0.000 0.282 144 P C -1.411 175.972 177.300 0.139 0.000 1.249 144 P CA -0.375 62.874 63.100 0.249 0.000 0.806 144 P CB 1.244 33.046 31.700 0.170 0.000 0.984 145 K N 2.123 122.602 120.400 0.132 0.000 2.546 145 K HA 0.525 4.854 4.320 0.014 0.000 0.264 145 K C -1.171 175.487 176.600 0.097 0.000 0.937 145 K CA -0.722 55.622 56.287 0.095 0.000 0.833 145 K CB 1.709 34.261 32.500 0.088 0.000 1.378 145 K HN 0.351 nan 8.250 nan 0.000 0.432 146 M N 5.169 124.831 119.600 0.102 0.000 2.311 146 M HA 0.446 4.934 4.480 0.014 0.000 0.325 146 M C -0.509 175.918 176.300 0.211 0.000 1.061 146 M CA -0.755 54.635 55.300 0.149 0.000 0.957 146 M CB 1.105 33.770 32.600 0.108 0.000 1.646 146 M HN 0.598 nan 8.290 nan 0.000 0.434 147 I N -0.265 120.438 120.570 0.222 0.000 2.545 147 I HA 0.924 5.102 4.170 0.014 0.000 0.292 147 I C -0.070 176.064 176.117 0.028 0.000 1.040 147 I CA -0.822 60.563 61.300 0.141 0.000 1.068 147 I CB 2.224 40.255 38.000 0.052 0.000 1.251 147 I HN 0.646 nan 8.210 nan 0.000 0.424 148 G N 2.938 111.581 108.800 -0.260 0.000 2.379 148 G HA2 0.697 4.666 3.960 0.014 0.000 0.327 148 G HA3 0.697 4.666 3.960 0.014 0.000 0.327 148 G C -0.404 174.219 174.900 -0.461 0.000 1.145 148 G CA -0.531 44.029 45.100 -0.899 0.000 0.905 148 G HN 1.036 nan 8.290 nan 0.000 0.466 149 G N 0.315 108.879 108.800 -0.394 0.000 3.217 149 G HA2 0.463 4.431 3.960 0.014 0.000 0.213 149 G HA3 0.463 4.431 3.960 0.014 0.000 0.213 149 G C 1.154 175.936 174.900 -0.198 0.000 1.294 149 G CA -0.191 44.777 45.100 -0.219 0.000 0.987 149 G HN 0.928 nan 8.290 nan 0.000 0.584 150 I N -2.188 118.308 120.570 -0.123 0.000 2.617 150 I HA 0.223 4.402 4.170 0.014 0.000 0.256 150 I C 1.807 177.876 176.117 -0.080 0.000 1.167 150 I CA 1.290 62.535 61.300 -0.093 0.000 1.469 150 I CB 0.043 38.005 38.000 -0.063 0.000 1.098 150 I HN 0.379 nan 8.210 nan 0.000 0.436 151 G N 0.557 109.309 108.800 -0.079 0.000 3.233 151 G HA2 0.566 4.534 3.960 0.014 0.000 0.234 151 G HA3 0.566 4.534 3.960 0.014 0.000 0.234 151 G C 0.564 175.439 174.900 -0.042 0.000 1.137 151 G CA 0.342 45.413 45.100 -0.049 0.000 0.763 151 G HN 0.827 nan 8.290 nan 0.000 0.549 152 G N -0.743 107.996 108.800 -0.101 0.000 2.298 152 G HA2 0.164 4.133 3.960 0.014 0.000 0.309 152 G HA3 0.164 4.133 3.960 0.014 0.000 0.309 152 G C -1.043 173.741 174.900 -0.194 0.000 1.279 152 G CA -1.071 43.996 45.100 -0.055 0.000 1.042 152 G HN 0.158 nan 8.290 nan 0.000 0.480 153 F N 0.565 120.517 119.950 0.002 0.000 2.497 153 F HA 0.873 5.407 4.527 0.011 0.000 0.331 153 F C 1.004 176.806 175.800 0.004 0.000 1.060 153 F CA -0.319 57.683 58.000 0.004 0.000 0.989 153 F CB 1.835 40.839 39.000 0.006 0.000 1.245 153 F HN 0.669 nan 8.300 nan 0.000 0.486 154 I N -0.889 119.805 120.570 0.206 0.000 2.913 154 I HA 0.500 4.678 4.170 0.014 0.000 0.302 154 I C -1.621 174.562 176.117 0.110 0.000 1.246 154 I CA -1.285 60.084 61.300 0.115 0.000 1.010 154 I CB 2.534 40.565 38.000 0.053 0.000 1.259 154 I HN 0.573 nan 8.210 nan 0.000 0.434 155 K N 4.326 124.770 120.400 0.074 0.000 2.201 155 K HA 0.741 5.070 4.320 0.014 0.000 0.278 155 K C -0.566 176.053 176.600 0.031 0.000 1.027 155 K CA -0.626 55.699 56.287 0.065 0.000 0.909 155 K CB 1.993 34.529 32.500 0.059 0.000 1.062 155 K HN 0.662 nan 8.250 nan 0.000 0.465 156 V N -0.672 119.262 119.914 0.033 0.000 3.141 156 V HA 0.579 4.707 4.120 0.014 0.000 0.312 156 V C -0.841 175.233 176.094 -0.034 0.000 1.157 156 V CA -1.494 60.799 62.300 -0.011 0.000 1.041 156 V CB 1.790 33.623 31.823 0.017 0.000 1.071 156 V HN 0.806 nan 8.190 nan 0.000 0.441 157 R N 1.456 121.881 120.500 -0.125 0.000 2.294 157 R HA 0.482 4.831 4.340 0.014 0.000 0.319 157 R C -0.720 175.585 176.300 0.010 0.000 0.984 157 R CA -0.422 55.551 56.100 -0.213 0.000 0.861 157 R CB 1.821 31.693 30.300 -0.713 0.000 1.104 157 R HN 0.892 nan 8.270 nan 0.000 0.451 158 Q N 3.359 123.199 119.800 0.066 0.000 2.303 158 Q HA 0.225 4.573 4.340 0.014 0.000 0.257 158 Q C -1.463 174.520 176.000 -0.028 0.000 0.941 158 Q CA -0.461 55.389 55.803 0.078 0.000 0.931 158 Q CB 0.779 29.569 28.738 0.086 0.000 1.215 158 Q HN 0.496 nan 8.270 nan 0.000 0.437 159 Y N 2.213 122.576 120.300 0.105 0.000 2.364 159 Y HA 0.335 4.892 4.550 0.011 0.000 0.340 159 Y C -0.238 175.703 175.900 0.068 0.000 0.975 159 Y CA -0.837 57.323 58.100 0.100 0.000 1.089 159 Y CB 1.612 40.116 38.460 0.074 0.000 1.192 159 Y HN 0.585 nan 8.280 nan 0.000 0.454 160 D N 1.818 122.330 120.400 0.187 0.000 2.268 160 D HA 0.169 4.818 4.640 0.014 0.000 0.249 160 D C -0.353 176.012 176.300 0.108 0.000 1.008 160 D CA -0.452 53.620 54.000 0.120 0.000 0.939 160 D CB 1.438 42.284 40.800 0.076 0.000 1.170 160 D HN 0.594 nan 8.370 nan 0.000 0.468 161 Q N 0.135 119.981 119.800 0.077 0.000 2.452 161 Q HA -0.172 4.176 4.340 0.014 0.000 0.318 161 Q C -0.860 175.175 176.000 0.060 0.000 1.386 161 Q CA 0.261 56.099 55.803 0.060 0.000 0.872 161 Q CB -0.577 28.192 28.738 0.051 0.000 1.151 161 Q HN 0.323 nan 8.270 nan 0.000 0.417 162 I N 1.453 122.059 120.570 0.060 0.000 2.353 162 I HA 0.211 4.390 4.170 0.014 0.000 0.293 162 I C 0.322 176.455 176.117 0.026 0.000 0.992 162 I CA -0.763 60.562 61.300 0.041 0.000 1.268 162 I CB 1.053 39.073 38.000 0.033 0.000 1.387 162 I HN 0.241 nan 8.210 nan 0.000 0.478 163 L N 8.421 129.654 121.223 0.017 0.000 2.331 163 L HA 0.532 4.880 4.340 0.014 0.000 0.278 163 L C -0.521 176.354 176.870 0.008 0.000 1.106 163 L CA 0.279 55.127 54.840 0.014 0.000 0.824 163 L CB 0.557 42.623 42.059 0.012 0.000 1.142 163 L HN 0.551 nan 8.230 nan 0.000 0.443 164 I N 4.170 124.748 120.570 0.013 0.000 2.610 164 I HA 0.374 4.552 4.170 0.014 0.000 0.289 164 I C -1.320 174.810 176.117 0.021 0.000 1.163 164 I CA -0.493 60.813 61.300 0.010 0.000 1.044 164 I CB 1.771 39.776 38.000 0.007 0.000 1.251 164 I HN 0.819 nan 8.210 nan 0.000 0.424 165 E N 8.108 128.321 120.200 0.021 0.000 2.146 165 E HA 0.495 4.853 4.350 0.014 0.000 0.282 165 E C -1.416 175.209 176.600 0.041 0.000 0.989 165 E CA -0.627 55.794 56.400 0.035 0.000 0.799 165 E CB 1.211 30.927 29.700 0.026 0.000 1.088 165 E HN 0.589 nan 8.360 nan 0.000 0.397 166 I N 4.683 125.291 120.570 0.064 0.000 2.355 166 I HA 0.175 4.354 4.170 0.014 0.000 0.288 166 I C -0.062 176.112 176.117 0.095 0.000 0.999 166 I CA -0.927 60.404 61.300 0.051 0.000 1.163 166 I CB 1.295 39.306 38.000 0.019 0.000 1.316 166 I HN 0.737 nan 8.210 nan 0.000 0.454 167 C N 5.771 125.117 119.300 0.077 0.000 4.028 167 C HA -0.174 4.295 4.460 0.014 0.000 0.300 167 C C 1.671 176.784 174.990 0.204 0.000 1.399 167 C CA 0.900 59.983 59.018 0.109 0.000 2.051 167 C CB -2.478 25.310 27.740 0.080 0.000 1.318 167 C HN 1.303 nan 8.230 nan 0.000 0.696 168 G N -1.127 107.748 108.800 0.126 0.000 2.225 168 G HA2 -0.252 3.716 3.960 0.014 0.000 0.254 168 G HA3 -0.252 3.716 3.960 0.014 0.000 0.254 168 G C -0.267 174.636 174.900 0.006 0.000 0.988 168 G CA 0.676 45.810 45.100 0.057 0.000 0.625 168 G HN 0.850 nan 8.290 nan 0.000 0.527 169 H N 1.082 120.154 119.070 0.003 0.000 2.562 169 H HA 0.599 5.163 4.556 0.014 0.000 0.314 169 H C 0.417 175.747 175.328 0.003 0.000 1.079 169 H CA -0.114 55.936 56.048 0.003 0.000 1.349 169 H CB 0.967 30.731 29.762 0.004 0.000 1.432 169 H HN 0.236 nan 8.280 nan 0.000 0.479 170 K N 2.083 122.532 120.400 0.082 0.000 2.201 170 K HA 0.698 5.026 4.320 0.014 0.000 0.278 170 K C -0.530 176.106 176.600 0.059 0.000 1.027 170 K CA -0.638 55.681 56.287 0.053 0.000 0.909 170 K CB 1.433 33.947 32.500 0.023 0.000 1.062 170 K HN 0.666 nan 8.250 nan 0.000 0.465 171 A N 3.466 126.315 122.820 0.047 0.000 2.454 171 A HA 0.750 5.079 4.320 0.014 0.000 0.302 171 A C -0.987 176.615 177.584 0.031 0.000 1.079 171 A CA -0.829 51.232 52.037 0.040 0.000 0.731 171 A CB 0.971 19.994 19.000 0.037 0.000 1.299 171 A HN 0.701 nan 8.150 nan 0.000 0.413 172 I N 1.443 122.030 120.570 0.029 0.000 2.497 172 I HA 0.604 4.782 4.170 0.014 0.000 0.284 172 I C 0.389 176.525 176.117 0.031 0.000 1.060 172 I CA -0.125 61.192 61.300 0.029 0.000 1.071 172 I CB 1.883 39.899 38.000 0.027 0.000 1.216 172 I HN 0.925 nan 8.210 nan 0.000 0.442 173 G N 3.300 112.121 108.800 0.035 0.000 2.650 173 G HA2 0.414 4.382 3.960 0.014 0.000 0.310 173 G HA3 0.414 4.382 3.960 0.014 0.000 0.310 173 G C -1.164 173.768 174.900 0.052 0.000 1.270 173 G CA -0.376 44.748 45.100 0.039 0.000 0.810 173 G HN 0.257 nan 8.290 nan 0.000 0.493 174 T N 0.235 114.821 114.554 0.054 0.000 2.884 174 T HA 0.524 4.882 4.350 0.014 0.000 0.298 174 T C -0.391 174.353 174.700 0.073 0.000 0.998 174 T CA 0.102 62.245 62.100 0.072 0.000 1.124 174 T CB 1.288 70.194 68.868 0.063 0.000 0.931 174 T HN 0.475 nan 8.240 nan 0.000 0.531 175 V N 4.660 124.637 119.914 0.104 0.000 2.638 175 V HA 0.464 4.593 4.120 0.014 0.000 0.306 175 V C -0.426 175.751 176.094 0.139 0.000 1.052 175 V CA -0.889 61.465 62.300 0.091 0.000 0.885 175 V CB 1.867 33.724 31.823 0.057 0.000 0.999 175 V HN 0.703 nan 8.190 nan 0.000 0.424 176 L N 4.605 125.885 121.223 0.096 0.000 2.331 176 L HA 0.786 5.134 4.340 0.014 0.000 0.275 176 L C -0.778 176.134 176.870 0.070 0.000 1.022 176 L CA -0.909 53.992 54.840 0.102 0.000 0.812 176 L CB 1.966 44.063 42.059 0.064 0.000 1.257 176 L HN 0.321 nan 8.230 nan 0.000 0.435 177 V N 1.172 121.129 119.914 0.072 0.000 2.588 177 V HA 0.946 5.075 4.120 0.014 0.000 0.304 177 V C 0.207 176.283 176.094 -0.029 0.000 1.042 177 V CA -0.242 62.065 62.300 0.011 0.000 0.877 177 V CB 1.533 33.358 31.823 0.004 0.000 0.996 177 V HN 1.016 nan 8.190 nan 0.000 0.425 178 G N 4.451 113.230 108.800 -0.035 0.000 2.341 178 G HA2 0.446 4.414 3.960 0.014 0.000 0.299 178 G HA3 0.446 4.414 3.960 0.014 0.000 0.299 178 G C -3.084 171.797 174.900 -0.031 0.000 1.274 178 G CA -0.505 44.570 45.100 -0.042 0.000 0.853 178 G HN 0.419 nan 8.290 nan 0.000 0.493 179 P HA 0.167 nan 4.420 nan 0.000 0.235 179 P C 0.080 177.371 177.300 -0.015 0.000 1.720 179 P CA 0.543 63.632 63.100 -0.018 0.000 1.003 179 P CB -0.235 31.458 31.700 -0.012 0.000 1.968 180 T N 1.390 115.934 114.554 -0.018 0.000 2.907 180 T HA 0.361 4.719 4.350 0.014 0.000 0.284 180 T C -1.407 173.282 174.700 -0.018 0.000 1.004 180 T CA -2.012 60.078 62.100 -0.018 0.000 1.063 180 T CB 0.903 69.760 68.868 -0.018 0.000 0.992 180 T HN -0.043 nan 8.240 nan 0.000 0.483 181 P HA 0.062 nan 4.420 nan 0.000 0.218 181 P C -0.200 177.090 177.300 -0.016 0.000 1.149 181 P CA 0.617 63.707 63.100 -0.017 0.000 0.817 181 P CB 0.051 31.741 31.700 -0.018 0.000 0.785 182 V N -5.440 114.464 119.914 -0.017 0.000 3.147 182 V HA 0.475 4.603 4.120 0.014 0.000 0.306 182 V C -1.034 175.050 176.094 -0.017 0.000 1.209 182 V CA -1.434 60.856 62.300 -0.017 0.000 1.023 182 V CB 1.802 33.616 31.823 -0.016 0.000 1.059 182 V HN -0.247 nan 8.190 nan 0.000 0.435 183 N N 2.018 120.708 118.700 -0.017 0.000 2.483 183 N HA 0.487 5.236 4.740 0.014 0.000 0.264 183 N C -0.753 174.747 175.510 -0.015 0.000 1.197 183 N CA 0.305 53.345 53.050 -0.017 0.000 0.927 183 N CB 1.076 39.553 38.487 -0.017 0.000 1.065 183 N HN 0.728 nan 8.380 nan 0.000 0.461 184 I N 3.132 123.693 120.570 -0.014 0.000 2.436 184 I HA 0.285 4.463 4.170 0.014 0.000 0.289 184 I C -0.281 175.830 176.117 -0.011 0.000 1.010 184 I CA -0.749 60.542 61.300 -0.014 0.000 1.098 184 I CB 1.688 39.679 38.000 -0.016 0.000 1.266 184 I HN 0.156 nan 8.210 nan 0.000 0.434 185 I N 5.522 126.085 120.570 -0.012 0.000 2.297 185 I HA 0.371 4.550 4.170 0.014 0.000 0.291 185 I C 0.824 176.934 176.117 -0.011 0.000 1.033 185 I CA 0.048 61.342 61.300 -0.010 0.000 1.253 185 I CB 0.675 38.668 38.000 -0.013 0.000 1.396 185 I HN 0.607 nan 8.210 nan 0.000 0.476 186 G N 5.678 114.474 108.800 -0.006 0.000 2.557 186 G HA2 0.393 4.361 3.960 0.014 0.000 0.302 186 G HA3 0.393 4.361 3.960 0.014 0.000 0.302 186 G C 0.893 175.790 174.900 -0.004 0.000 1.311 186 G CA -0.547 44.550 45.100 -0.006 0.000 1.030 186 G HN 0.567 nan 8.290 nan 0.000 0.509 187 R N 0.136 120.634 120.500 -0.003 0.000 2.139 187 R HA -0.159 4.190 4.340 0.014 0.000 0.243 187 R C 2.388 178.690 176.300 0.003 0.000 1.145 187 R CA 1.571 57.670 56.100 -0.001 0.000 0.976 187 R CB -0.206 30.094 30.300 0.000 0.000 0.866 187 R HN 0.713 nan 8.270 nan 0.000 0.449 188 N N 1.234 119.939 118.700 0.008 0.000 2.205 188 N HA -0.193 4.556 4.740 0.014 0.000 0.186 188 N C 1.549 177.066 175.510 0.012 0.000 1.015 188 N CA 1.482 54.539 53.050 0.012 0.000 0.862 188 N CB -0.274 38.224 38.487 0.019 0.000 0.986 188 N HN 0.308 nan 8.380 nan 0.000 0.429 189 L N -0.230 120.998 121.223 0.008 0.000 2.408 189 L HA 0.220 4.569 4.340 0.014 0.000 0.215 189 L C 2.388 179.256 176.870 -0.003 0.000 1.081 189 L CA 0.007 54.851 54.840 0.007 0.000 0.840 189 L CB -0.120 41.943 42.059 0.008 0.000 1.002 189 L HN -0.001 nan 8.230 nan 0.000 0.468 190 L N 0.189 121.407 121.223 -0.009 0.000 2.083 190 L HA -0.174 4.175 4.340 0.014 0.000 0.209 190 L C 2.756 179.615 176.870 -0.017 0.000 1.083 190 L CA 1.910 56.737 54.840 -0.020 0.000 0.752 190 L CB -0.905 41.142 42.059 -0.019 0.000 0.899 190 L HN 0.430 nan 8.230 nan 0.000 0.433 191 T N -3.911 110.640 114.554 -0.006 0.000 2.951 191 T HA -0.175 4.184 4.350 0.014 0.000 0.268 191 T C 1.746 176.448 174.700 0.004 0.000 1.073 191 T CA 0.716 62.815 62.100 -0.001 0.000 1.134 191 T CB -0.150 68.720 68.868 0.004 0.000 0.884 191 T HN 0.359 nan 8.240 nan 0.000 0.479 192 Q N 0.767 120.572 119.800 0.007 0.000 2.230 192 Q HA 0.120 4.468 4.340 0.014 0.000 0.202 192 Q C 2.235 178.251 176.000 0.027 0.000 0.963 192 Q CA 1.193 57.008 55.803 0.019 0.000 0.866 192 Q CB -0.299 28.453 28.738 0.023 0.000 0.931 192 Q HN 0.840 nan 8.270 nan 0.000 0.452 193 I N -4.464 116.109 120.570 0.004 0.000 3.883 193 I HA 0.366 4.545 4.170 0.014 0.000 0.326 193 I C 0.803 176.902 176.117 -0.030 0.000 1.283 193 I CA 0.461 61.754 61.300 -0.011 0.000 1.161 193 I CB 0.086 38.009 38.000 -0.129 0.000 1.012 193 I HN 0.110 nan 8.210 nan 0.000 0.421 194 G N 1.728 110.520 108.800 -0.013 0.000 2.198 194 G HA2 -0.299 3.669 3.960 0.014 0.000 0.257 194 G HA3 -0.299 3.669 3.960 0.014 0.000 0.257 194 G C 0.175 175.058 174.900 -0.027 0.000 1.042 194 G CA 0.102 45.196 45.100 -0.009 0.000 0.791 194 G HN 0.601 nan 8.290 nan 0.000 0.502 195 C N 1.844 121.119 119.300 -0.040 0.000 2.585 195 C HA 0.817 5.285 4.460 0.014 0.000 0.406 195 C C 1.185 176.163 174.990 -0.020 0.000 1.312 195 C CA 0.773 59.766 59.018 -0.041 0.000 1.924 195 C CB -0.288 27.422 27.740 -0.051 0.000 2.578 195 C HN 1.120 nan 8.230 nan 0.000 0.580 196 T N 4.637 119.183 114.554 -0.013 0.000 2.901 196 T HA 0.592 4.950 4.350 0.014 0.000 0.293 196 T C -0.873 173.833 174.700 0.010 0.000 1.084 196 T CA -0.812 61.287 62.100 -0.002 0.000 1.008 196 T CB 1.059 69.923 68.868 -0.006 0.000 1.170 196 T HN 0.633 nan 8.240 nan 0.000 0.509 197 L N 2.104 123.344 121.223 0.029 0.000 2.295 197 L HA 0.557 4.906 4.340 0.014 0.000 0.285 197 L C -0.187 176.733 176.870 0.085 0.000 1.035 197 L CA -0.848 54.035 54.840 0.070 0.000 0.806 197 L CB 1.089 43.210 42.059 0.104 0.000 1.214 197 L HN 0.712 nan 8.230 nan 0.000 0.426 198 N N 4.279 123.049 118.700 0.118 0.000 2.249 198 N HA 0.673 5.421 4.740 0.014 0.000 0.296 198 N C -1.210 174.429 175.510 0.215 0.000 1.051 198 N CA -0.298 52.795 53.050 0.071 0.000 0.815 198 N CB 2.912 41.411 38.487 0.021 0.000 1.487 198 N HN 0.420 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.942 119.950 -0.014 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 199 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574