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 3d20_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD 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 0.000 177.313 177.300 0.022 0.000 1.155 101 P CA 0.000 63.122 63.100 0.037 0.000 0.800 101 P CB 0.000 31.723 31.700 0.038 0.000 0.726 102 Q N 0.900 120.716 119.800 0.028 0.000 2.381 102 Q HA 0.630 4.970 4.340 0.000 0.000 0.263 102 Q C -1.134 174.886 176.000 0.035 0.000 1.030 102 Q CA -0.481 55.339 55.803 0.028 0.000 0.772 102 Q CB 0.662 29.421 28.738 0.034 0.000 1.232 102 Q HN 0.382 nan 8.270 nan 0.000 0.476 103 I N 4.231 124.816 120.570 0.025 0.000 2.312 103 I HA 0.250 4.421 4.170 0.000 0.000 0.290 103 I C 0.711 176.842 176.117 0.023 0.000 1.008 103 I CA -0.643 60.674 61.300 0.028 0.000 1.226 103 I CB 1.437 39.444 38.000 0.012 0.000 1.371 103 I HN 0.653 nan 8.210 nan 0.000 0.468 104 T N 3.734 118.321 114.554 0.054 0.000 2.788 104 T HA 0.454 4.804 4.350 0.000 0.000 0.280 104 T C 0.435 175.108 174.700 -0.045 0.000 0.984 104 T CA -0.530 61.586 62.100 0.027 0.000 0.972 104 T CB 1.315 70.306 68.868 0.206 0.000 1.039 104 T HN 0.500 nan 8.240 nan 0.000 0.530 105 L N -0.391 120.677 121.223 -0.257 0.000 3.168 105 L HA 0.336 4.677 4.340 0.000 0.000 0.277 105 L C 0.953 177.658 176.870 -0.276 0.000 1.245 105 L CA -0.571 54.120 54.840 -0.248 0.000 1.035 105 L CB -0.100 41.795 42.059 -0.272 0.000 1.399 105 L HN 0.761 nan 8.230 nan 0.000 0.580 106 W N 1.658 122.953 121.300 -0.008 0.000 2.425 106 W HA -0.061 4.596 4.660 -0.004 0.000 0.277 106 W C 1.320 177.834 176.519 -0.008 0.000 1.231 106 W CA 0.327 57.667 57.345 -0.008 0.000 1.248 106 W CB 0.072 29.529 29.460 -0.006 0.000 1.117 106 W HN 0.097 nan 8.180 nan 0.000 0.568 107 K N -0.063 120.438 120.400 0.168 0.000 2.352 107 K HA 0.530 4.850 4.320 0.000 0.000 0.240 107 K C -0.148 176.475 176.600 0.038 0.000 1.017 107 K CA -1.045 55.298 56.287 0.093 0.000 0.851 107 K CB 1.025 33.578 32.500 0.088 0.000 1.261 107 K HN -0.272 nan 8.250 nan 0.000 0.451 108 R N 1.317 121.831 120.500 0.022 0.000 2.585 108 R HA 0.061 4.401 4.340 0.000 0.000 0.275 108 R C -1.905 174.399 176.300 0.006 0.000 1.018 108 R CA -1.146 54.956 56.100 0.004 0.000 1.072 108 R CB 0.060 30.361 30.300 0.002 0.000 0.953 108 R HN 0.481 nan 8.270 nan 0.000 0.419 109 P HA 0.090 nan 4.420 nan 0.000 0.238 109 P C -0.679 176.621 177.300 -0.000 0.000 1.794 109 P CA 0.146 63.245 63.100 -0.001 0.000 1.088 109 P CB 0.096 31.788 31.700 -0.013 0.000 1.923 110 L N 3.069 124.295 121.223 0.006 0.000 2.312 110 L HA 0.509 4.850 4.340 0.000 0.000 0.281 110 L C 0.922 177.798 176.870 0.009 0.000 1.070 110 L CA -0.767 54.076 54.840 0.006 0.000 0.805 110 L CB 1.493 43.556 42.059 0.007 0.000 1.174 110 L HN 0.122 nan 8.230 nan 0.000 0.434 111 V N -0.875 119.044 119.914 0.008 0.000 3.160 111 V HA 0.602 4.722 4.120 0.000 0.000 0.310 111 V C -0.156 175.946 176.094 0.012 0.000 1.181 111 V CA -0.690 61.618 62.300 0.014 0.000 1.047 111 V CB 1.914 33.746 31.823 0.016 0.000 1.068 111 V HN 0.635 nan 8.190 nan 0.000 0.441 112 T N 3.776 118.340 114.554 0.016 0.000 2.856 112 T HA 0.675 5.025 4.350 0.000 0.000 0.292 112 T C 0.017 174.727 174.700 0.016 0.000 0.980 112 T CA 0.106 62.214 62.100 0.013 0.000 1.091 112 T CB 0.524 69.399 68.868 0.013 0.000 0.936 112 T HN 0.929 nan 8.240 nan 0.000 0.503 113 I N -0.229 120.347 120.570 0.009 0.000 2.797 113 I HA 0.778 4.948 4.170 0.000 0.000 0.307 113 I C -0.593 175.526 176.117 0.003 0.000 1.033 113 I CA -1.242 60.063 61.300 0.010 0.000 1.071 113 I CB 2.117 40.120 38.000 0.005 0.000 1.255 113 I HN 0.369 nan 8.210 nan 0.000 0.445 114 K N 4.903 125.305 120.400 0.004 0.000 2.463 114 K HA 0.677 4.997 4.320 0.000 0.000 0.255 114 K C -1.924 174.672 176.600 -0.007 0.000 0.942 114 K CA -0.675 55.611 56.287 -0.003 0.000 0.814 114 K CB 2.252 34.751 32.500 -0.001 0.000 1.122 114 K HN 0.841 nan 8.250 nan 0.000 0.425 115 I N 2.718 123.279 120.570 -0.016 0.000 2.644 115 I HA 0.343 4.513 4.170 0.000 0.000 0.291 115 I C 0.316 176.414 176.117 -0.032 0.000 1.180 115 I CA 0.065 61.350 61.300 -0.025 0.000 1.040 115 I CB 1.806 39.787 38.000 -0.032 0.000 1.255 115 I HN 0.896 nan 8.210 nan 0.000 0.422 116 G N 4.610 113.391 108.800 -0.033 0.000 2.258 116 G HA2 -0.160 3.800 3.960 0.000 0.000 0.274 116 G HA3 -0.160 3.800 3.960 0.000 0.000 0.274 116 G C 1.043 175.928 174.900 -0.024 0.000 1.021 116 G CA 0.533 45.612 45.100 -0.034 0.000 0.798 116 G HN 2.080 nan 8.290 nan 0.000 0.507 117 G N -2.099 106.691 108.800 -0.017 0.000 2.184 117 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 117 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 117 G C 0.191 175.083 174.900 -0.013 0.000 0.975 117 G CA 1.171 46.264 45.100 -0.013 0.000 0.642 117 G HN 1.248 nan 8.290 nan 0.000 0.536 118 Q N -0.424 119.366 119.800 -0.017 0.000 2.337 118 Q HA 0.693 5.034 4.340 0.000 0.000 0.266 118 Q C 0.122 176.114 176.000 -0.013 0.000 1.023 118 Q CA -0.836 54.958 55.803 -0.016 0.000 0.829 118 Q CB 1.971 30.696 28.738 -0.021 0.000 1.306 118 Q HN 0.331 nan 8.270 nan 0.000 0.449 119 L N 2.305 123.522 121.223 -0.010 0.000 2.326 119 L HA 0.462 4.803 4.340 0.000 0.000 0.278 119 L C -0.095 176.769 176.870 -0.009 0.000 1.092 119 L CA -0.102 54.734 54.840 -0.007 0.000 0.810 119 L CB 0.456 42.512 42.059 -0.004 0.000 1.153 119 L HN 0.448 nan 8.230 nan 0.000 0.439 120 K N 1.814 122.209 120.400 -0.008 0.000 2.480 120 K HA 0.399 4.720 4.320 0.000 0.000 0.258 120 K C -1.182 175.415 176.600 -0.005 0.000 0.990 120 K CA -0.895 55.387 56.287 -0.009 0.000 0.857 120 K CB 2.679 35.170 32.500 -0.014 0.000 1.384 120 K HN 0.463 nan 8.250 nan 0.000 0.446 121 E N 0.876 121.073 120.200 -0.005 0.000 2.266 121 E HA 0.567 4.917 4.350 0.000 0.000 0.277 121 E C -1.465 175.133 176.600 -0.004 0.000 1.018 121 E CA -0.541 55.858 56.400 -0.002 0.000 0.840 121 E CB 1.279 30.978 29.700 -0.002 0.000 1.082 121 E HN 0.614 nan 8.360 nan 0.000 0.395 122 A N 3.674 126.493 122.820 -0.002 0.000 2.587 122 A HA 0.510 4.830 4.320 0.000 0.000 0.293 122 A C -1.845 175.737 177.584 -0.004 0.000 1.087 122 A CA -0.788 51.246 52.037 -0.005 0.000 0.692 122 A CB 1.345 20.342 19.000 -0.005 0.000 1.291 122 A HN 0.547 nan 8.150 nan 0.000 0.407 123 L N 1.324 122.542 121.223 -0.008 0.000 2.282 123 L HA 0.575 4.915 4.340 0.000 0.000 0.288 123 L C -0.771 176.092 176.870 -0.012 0.000 1.033 123 L CA -0.290 54.544 54.840 -0.010 0.000 0.807 123 L CB 0.725 42.776 42.059 -0.013 0.000 1.209 123 L HN 0.581 nan 8.230 nan 0.000 0.423 124 L N 5.019 126.234 121.223 -0.013 0.000 2.369 124 L HA 0.271 4.611 4.340 0.000 0.000 0.279 124 L C -0.405 176.452 176.870 -0.021 0.000 1.108 124 L CA 0.061 54.891 54.840 -0.017 0.000 0.852 124 L CB 0.279 42.326 42.059 -0.020 0.000 1.169 124 L HN 0.598 nan 8.230 nan 0.000 0.452 125 D N 1.847 122.235 120.400 -0.020 0.000 2.375 125 D HA 0.096 4.736 4.640 0.000 0.000 0.259 125 D C 1.144 177.432 176.300 -0.020 0.000 1.235 125 D CA -0.377 53.610 54.000 -0.022 0.000 0.924 125 D CB 1.358 42.145 40.800 -0.021 0.000 1.143 125 D HN 0.587 nan 8.370 nan 0.000 0.529 126 T N -0.411 114.130 114.554 -0.022 0.000 3.007 126 T HA -0.007 4.343 4.350 0.000 0.000 0.270 126 T C 1.706 176.396 174.700 -0.016 0.000 1.107 126 T CA 0.817 62.907 62.100 -0.016 0.000 1.118 126 T CB 0.030 68.890 68.868 -0.014 0.000 0.889 126 T HN 0.292 nan 8.240 nan 0.000 0.506 127 G N 0.610 109.397 108.800 -0.022 0.000 2.985 127 G HA2 0.493 4.454 3.960 0.000 0.000 0.209 127 G HA3 0.493 4.454 3.960 0.000 0.000 0.209 127 G C 0.420 175.306 174.900 -0.023 0.000 1.165 127 G CA 0.016 45.102 45.100 -0.024 0.000 0.776 127 G HN 0.821 nan 8.290 nan 0.000 0.541 128 A N 0.459 123.268 122.820 -0.019 0.000 2.260 128 A HA 0.526 4.846 4.320 0.000 0.000 0.314 128 A C 0.703 178.283 177.584 -0.007 0.000 1.257 128 A CA -0.500 51.527 52.037 -0.016 0.000 0.871 128 A CB 0.847 19.837 19.000 -0.015 0.000 1.166 128 A HN 0.051 nan 8.150 nan 0.000 0.522 129 D N 0.987 121.385 120.400 -0.003 0.000 2.144 129 D HA -0.054 4.586 4.640 0.000 0.000 0.199 129 D C -0.112 176.194 176.300 0.010 0.000 0.984 129 D CA 1.575 55.579 54.000 0.006 0.000 0.834 129 D CB 0.226 41.033 40.800 0.012 0.000 0.955 129 D HN 0.635 nan 8.370 nan 0.000 0.465 130 D N -0.388 120.019 120.400 0.011 0.000 2.527 130 D HA 0.204 4.845 4.640 0.000 0.000 0.233 130 D C -0.376 175.932 176.300 0.013 0.000 1.063 130 D CA -0.358 53.653 54.000 0.018 0.000 0.880 130 D CB 1.706 42.522 40.800 0.027 0.000 1.457 130 D HN -0.273 nan 8.370 nan 0.000 0.475 131 T N 0.659 115.223 114.554 0.018 0.000 2.794 131 T HA 0.316 4.667 4.350 0.000 0.000 0.296 131 T C -0.210 174.501 174.700 0.018 0.000 0.949 131 T CA -0.234 61.874 62.100 0.014 0.000 1.101 131 T CB 0.782 69.660 68.868 0.017 0.000 0.905 131 T HN 0.130 nan 8.240 nan 0.000 0.516 132 V N 6.840 126.759 119.914 0.008 0.000 2.577 132 V HA 0.725 4.846 4.120 0.000 0.000 0.303 132 V C -0.671 175.422 176.094 -0.003 0.000 1.042 132 V CA -0.964 61.340 62.300 0.007 0.000 0.872 132 V CB 1.014 32.839 31.823 0.004 0.000 0.998 132 V HN 0.831 nan 8.190 nan 0.000 0.423 133 I N 2.698 123.264 120.570 -0.007 0.000 2.740 133 I HA 0.702 4.872 4.170 0.000 0.000 0.303 133 I C 0.050 176.152 176.117 -0.026 0.000 1.044 133 I CA -0.813 60.476 61.300 -0.019 0.000 1.064 133 I CB 2.086 40.070 38.000 -0.027 0.000 1.249 133 I HN 0.533 nan 8.210 nan 0.000 0.433 134 E N 1.919 122.102 120.200 -0.029 0.000 2.422 134 E HA -0.000 4.350 4.350 0.000 0.000 0.260 134 E C -0.432 176.141 176.600 -0.045 0.000 1.108 134 E CA -0.292 56.088 56.400 -0.033 0.000 0.943 134 E CB 0.491 30.174 29.700 -0.028 0.000 0.961 134 E HN 0.568 nan 8.360 nan 0.000 0.443 135 E N 2.005 122.178 120.200 -0.046 0.000 2.765 135 E HA -0.078 4.272 4.350 0.000 0.000 0.256 135 E C -0.591 175.971 176.600 -0.063 0.000 0.935 135 E CA 0.963 57.328 56.400 -0.058 0.000 0.954 135 E CB -0.059 29.611 29.700 -0.050 0.000 0.908 135 E HN 0.456 nan 8.360 nan 0.000 0.500 136 M N 1.480 121.029 119.600 -0.086 0.000 2.833 136 M HA 0.372 4.853 4.480 0.000 0.000 0.270 136 M C -1.043 175.179 176.300 -0.130 0.000 1.209 136 M CA -0.934 54.310 55.300 -0.093 0.000 0.826 136 M CB 1.559 34.103 32.600 -0.093 0.000 1.657 136 M HN 0.227 nan 8.290 nan 0.000 0.492 137 S N 1.342 116.974 115.700 -0.115 0.000 2.499 137 S HA 0.775 5.245 4.470 0.000 0.000 0.279 137 S C -1.032 173.450 174.600 -0.197 0.000 1.219 137 S CA -0.570 57.556 58.200 -0.124 0.000 1.062 137 S CB 0.294 63.457 63.200 -0.061 0.000 0.978 137 S HN 0.639 nan 8.310 nan 0.000 0.489 138 L N 5.233 126.265 121.223 -0.319 0.000 2.354 138 L HA 0.631 4.972 4.340 0.000 0.000 0.264 138 L C -2.026 174.737 176.870 -0.179 0.000 1.008 138 L CA -2.176 52.433 54.840 -0.385 0.000 0.819 138 L CB 2.378 43.923 42.059 -0.857 0.000 1.339 138 L HN 0.578 nan 8.230 nan 0.000 0.420 139 P HA 0.472 nan 4.420 nan 0.000 0.279 139 P C -0.046 177.366 177.300 0.186 0.000 1.252 139 P CA 0.135 63.273 63.100 0.064 0.000 0.811 139 P CB 1.446 33.169 31.700 0.039 0.000 1.035 140 G N 0.862 109.777 108.800 0.192 0.000 2.660 140 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 140 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 140 G C -0.728 174.326 174.900 0.257 0.000 1.345 140 G CA -0.785 44.436 45.100 0.200 0.000 0.877 140 G HN 0.719 nan 8.290 nan 0.000 0.549 141 R N -0.209 120.383 120.500 0.154 0.000 2.528 141 R HA 0.572 4.912 4.340 0.000 0.000 0.271 141 R C 0.316 176.627 176.300 0.017 0.000 1.056 141 R CA 0.038 56.171 56.100 0.055 0.000 1.117 141 R CB 0.917 31.190 30.300 -0.044 0.000 1.085 141 R HN 0.736 nan 8.270 nan 0.000 0.530 142 W N 0.690 121.818 121.300 -0.287 0.000 2.902 142 W HA 0.585 5.245 4.660 0.001 0.000 0.346 142 W C -1.325 175.036 176.519 -0.264 0.000 1.139 142 W CA -1.037 56.003 57.345 -0.508 0.000 1.139 142 W CB 0.701 29.555 29.460 -1.011 0.000 1.439 142 W HN 0.335 nan 8.180 nan 0.000 0.558 143 K N 1.809 122.213 120.400 0.007 0.000 2.395 143 K HA 0.507 4.827 4.320 0.000 0.000 0.247 143 K C -2.548 174.156 176.600 0.174 0.000 0.973 143 K CA -1.744 54.513 56.287 -0.050 0.000 0.828 143 K CB 2.693 35.169 32.500 -0.039 0.000 1.272 143 K HN 0.084 nan 8.250 nan 0.000 0.439 144 P HA 0.242 nan 4.420 nan 0.000 0.282 144 P C -1.418 175.956 177.300 0.123 0.000 1.249 144 P CA -0.467 62.752 63.100 0.199 0.000 0.806 144 P CB 1.239 33.005 31.700 0.110 0.000 0.984 145 K N 1.977 122.454 120.400 0.128 0.000 2.523 145 K HA 0.531 4.851 4.320 0.000 0.000 0.257 145 K C -1.132 175.529 176.600 0.101 0.000 0.932 145 K CA -0.460 55.884 56.287 0.095 0.000 0.812 145 K CB 1.670 34.223 32.500 0.089 0.000 1.326 145 K HN 0.333 nan 8.250 nan 0.000 0.433 146 M N 5.825 125.490 119.600 0.109 0.000 2.205 146 M HA 0.467 4.948 4.480 0.000 0.000 0.344 146 M C -0.452 175.988 176.300 0.234 0.000 1.085 146 M CA -0.926 54.474 55.300 0.166 0.000 1.001 146 M CB 1.091 33.768 32.600 0.129 0.000 1.626 146 M HN 0.649 nan 8.290 nan 0.000 0.442 147 I N -0.630 120.077 120.570 0.227 0.000 2.740 147 I HA 0.952 5.122 4.170 0.000 0.000 0.303 147 I C -0.162 175.940 176.117 -0.026 0.000 1.044 147 I CA -0.910 60.475 61.300 0.141 0.000 1.064 147 I CB 2.207 40.234 38.000 0.045 0.000 1.249 147 I HN 0.667 nan 8.210 nan 0.000 0.433 148 G N 2.581 111.169 108.800 -0.355 0.000 2.502 148 G HA2 0.644 4.604 3.960 0.000 0.000 0.311 148 G HA3 0.644 4.604 3.960 0.000 0.000 0.311 148 G C -0.374 174.224 174.900 -0.503 0.000 1.270 148 G CA -0.581 43.868 45.100 -1.084 0.000 0.948 148 G HN 1.054 nan 8.290 nan 0.000 0.487 149 G N 0.824 109.399 108.800 -0.375 0.000 2.705 149 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 149 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 149 G C -0.221 174.565 174.900 -0.191 0.000 1.315 149 G CA -1.068 43.906 45.100 -0.211 0.000 1.045 149 G HN 0.660 nan 8.290 nan 0.000 0.517 150 I N 0.894 121.393 120.570 -0.118 0.000 2.533 150 I HA 0.318 4.489 4.170 0.000 0.000 0.284 150 I C 1.421 177.493 176.117 -0.075 0.000 1.109 150 I CA 1.924 63.172 61.300 -0.085 0.000 1.412 150 I CB 0.951 38.916 38.000 -0.059 0.000 1.396 150 I HN 0.922 nan 8.210 nan 0.000 0.543 151 G N 3.875 112.638 108.800 -0.062 0.000 2.493 151 G HA2 0.011 3.971 3.960 0.000 0.000 0.206 151 G HA3 0.011 3.971 3.960 0.000 0.000 0.206 151 G C 0.419 175.290 174.900 -0.049 0.000 1.109 151 G CA -0.167 44.903 45.100 -0.050 0.000 0.689 151 G HN 1.468 nan 8.290 nan 0.000 0.516 152 G N -1.098 107.641 108.800 -0.101 0.000 2.331 152 G HA2 0.439 4.400 3.960 0.000 0.000 0.402 152 G HA3 0.439 4.400 3.960 0.000 0.000 0.402 152 G C -0.749 174.045 174.900 -0.177 0.000 1.275 152 G CA -0.200 44.853 45.100 -0.077 0.000 1.003 152 G HN 1.037 nan 8.290 nan 0.000 0.500 153 F N 0.419 120.371 119.950 0.003 0.000 2.384 153 F HA 0.594 5.122 4.527 0.001 0.000 0.338 153 F C 1.100 176.903 175.800 0.006 0.000 1.103 153 F CA 0.282 58.286 58.000 0.005 0.000 1.157 153 F CB 1.895 40.900 39.000 0.007 0.000 1.167 153 F HN 0.618 nan 8.300 nan 0.000 0.529 154 V N 0.452 120.468 119.914 0.169 0.000 2.876 154 V HA 0.556 4.676 4.120 0.000 0.000 0.312 154 V C -0.854 175.307 176.094 0.111 0.000 1.085 154 V CA -1.382 60.981 62.300 0.104 0.000 0.945 154 V CB 1.816 33.665 31.823 0.042 0.000 1.017 154 V HN 0.648 nan 8.190 nan 0.000 0.428 155 K N 2.555 123.005 120.400 0.082 0.000 2.298 155 K HA 0.674 4.995 4.320 0.000 0.000 0.280 155 K C -0.281 176.342 176.600 0.039 0.000 1.032 155 K CA -0.265 56.065 56.287 0.072 0.000 0.958 155 K CB 1.649 34.189 32.500 0.067 0.000 0.978 155 K HN 0.979 nan 8.250 nan 0.000 0.472 156 V N -0.258 119.682 119.914 0.043 0.000 3.141 156 V HA 0.558 4.678 4.120 0.000 0.000 0.312 156 V C -0.813 175.270 176.094 -0.018 0.000 1.157 156 V CA -1.369 60.930 62.300 -0.000 0.000 1.041 156 V CB 1.935 33.771 31.823 0.021 0.000 1.071 156 V HN 0.676 nan 8.190 nan 0.000 0.441 157 R N 1.569 121.996 120.500 -0.121 0.000 2.255 157 R HA 0.477 4.818 4.340 0.000 0.000 0.326 157 R C -0.691 175.598 176.300 -0.018 0.000 0.986 157 R CA -0.403 55.562 56.100 -0.224 0.000 0.847 157 R CB 1.723 31.555 30.300 -0.780 0.000 1.111 157 R HN 0.890 nan 8.270 nan 0.000 0.452 158 Q N 3.482 123.315 119.800 0.056 0.000 2.331 158 Q HA 0.205 4.545 4.340 0.000 0.000 0.257 158 Q C -1.447 174.535 176.000 -0.030 0.000 0.957 158 Q CA -0.488 55.355 55.803 0.067 0.000 0.923 158 Q CB 0.722 29.509 28.738 0.083 0.000 1.212 158 Q HN 0.496 nan 8.270 nan 0.000 0.443 159 Y N 2.482 122.852 120.300 0.116 0.000 2.331 159 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 159 Y C -0.242 175.702 175.900 0.073 0.000 0.992 159 Y CA -0.852 57.314 58.100 0.110 0.000 1.121 159 Y CB 1.384 39.892 38.460 0.080 0.000 1.184 159 Y HN 0.578 nan 8.280 nan 0.000 0.469 160 D N 2.748 123.259 120.400 0.186 0.000 2.229 160 D HA 0.186 4.826 4.640 0.000 0.000 0.249 160 D C -0.204 176.163 176.300 0.111 0.000 1.027 160 D CA -0.155 53.917 54.000 0.120 0.000 0.923 160 D CB 1.125 41.971 40.800 0.077 0.000 1.174 160 D HN 0.455 nan 8.370 nan 0.000 0.443 161 Q N 0.160 120.008 119.800 0.079 0.000 2.463 161 Q HA -0.159 4.181 4.340 0.000 0.000 0.299 161 Q C -0.635 175.402 176.000 0.061 0.000 1.353 161 Q CA 0.595 56.435 55.803 0.062 0.000 0.828 161 Q CB -1.227 27.544 28.738 0.055 0.000 1.157 161 Q HN 0.424 nan 8.270 nan 0.000 0.436 162 I N 1.080 121.687 120.570 0.062 0.000 2.353 162 I HA 0.303 4.473 4.170 0.000 0.000 0.293 162 I C 1.275 177.408 176.117 0.027 0.000 0.992 162 I CA -0.907 60.418 61.300 0.042 0.000 1.268 162 I CB 0.939 38.962 38.000 0.038 0.000 1.387 162 I HN 0.130 nan 8.210 nan 0.000 0.478 163 I N 7.200 127.781 120.570 0.017 0.000 2.452 163 I HA 0.239 4.410 4.170 0.000 0.000 0.287 163 I C 0.131 176.253 176.117 0.008 0.000 1.079 163 I CA 0.326 61.634 61.300 0.014 0.000 1.387 163 I CB 0.552 38.558 38.000 0.011 0.000 1.404 163 I HN 0.436 nan 8.210 nan 0.000 0.522 164 I N 6.236 126.813 120.570 0.013 0.000 2.644 164 I HA 0.330 4.500 4.170 0.000 0.000 0.291 164 I C -0.983 175.146 176.117 0.020 0.000 1.180 164 I CA -0.416 60.890 61.300 0.011 0.000 1.040 164 I CB 2.103 40.109 38.000 0.009 0.000 1.255 164 I HN 0.589 nan 8.210 nan 0.000 0.422 165 E N 7.062 127.274 120.200 0.020 0.000 2.191 165 E HA 0.581 4.931 4.350 0.000 0.000 0.278 165 E C -1.388 175.237 176.600 0.041 0.000 0.972 165 E CA -0.688 55.732 56.400 0.033 0.000 0.804 165 E CB 1.616 31.328 29.700 0.021 0.000 1.110 165 E HN 0.515 nan 8.360 nan 0.000 0.394 166 I N 3.614 124.225 120.570 0.069 0.000 2.439 166 I HA 0.310 4.480 4.170 0.000 0.000 0.283 166 I C 0.175 176.357 176.117 0.108 0.000 1.023 166 I CA -0.438 60.900 61.300 0.063 0.000 1.100 166 I CB 1.749 39.773 38.000 0.040 0.000 1.238 166 I HN 0.783 nan 8.210 nan 0.000 0.445 167 A N 4.742 127.612 122.820 0.083 0.000 2.748 167 A HA -0.106 4.214 4.320 0.000 0.000 0.297 167 A C 1.516 179.200 177.584 0.168 0.000 1.508 167 A CA 1.115 53.218 52.037 0.110 0.000 0.799 167 A CB -1.829 17.233 19.000 0.104 0.000 1.011 167 A HN 1.867 nan 8.150 nan 0.000 0.500 168 G N -2.809 106.048 108.800 0.095 0.000 2.176 168 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 168 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 168 G C -0.117 174.741 174.900 -0.071 0.000 0.979 168 G CA 0.913 46.017 45.100 0.008 0.000 0.641 168 G HN 1.685 nan 8.290 nan 0.000 0.530 169 H N 0.261 119.333 119.070 0.003 0.000 2.467 169 H HA 0.593 5.149 4.556 0.001 0.000 0.326 169 H C 0.333 175.663 175.328 0.004 0.000 1.094 169 H CA -0.304 55.746 56.048 0.004 0.000 1.253 169 H CB 1.383 31.147 29.762 0.004 0.000 1.439 169 H HN 0.240 nan 8.280 nan 0.000 0.479 170 K N 2.171 122.622 120.400 0.085 0.000 2.249 170 K HA 0.647 4.968 4.320 0.000 0.000 0.280 170 K C -0.883 175.755 176.600 0.062 0.000 1.033 170 K CA -0.475 55.844 56.287 0.054 0.000 0.946 170 K CB 0.488 33.003 32.500 0.024 0.000 1.005 170 K HN 0.741 nan 8.250 nan 0.000 0.469 171 A N 4.532 127.380 122.820 0.047 0.000 2.515 171 A HA 0.711 5.031 4.320 0.000 0.000 0.296 171 A C -1.182 176.420 177.584 0.030 0.000 1.094 171 A CA -0.880 51.180 52.037 0.038 0.000 0.718 171 A CB 1.016 20.038 19.000 0.036 0.000 1.307 171 A HN 0.709 nan 8.150 nan 0.000 0.408 172 I N 1.255 121.842 120.570 0.029 0.000 2.529 172 I HA 0.623 4.794 4.170 0.000 0.000 0.284 172 I C 0.359 176.495 176.117 0.032 0.000 1.088 172 I CA -0.125 61.192 61.300 0.029 0.000 1.062 172 I CB 1.890 39.906 38.000 0.027 0.000 1.218 172 I HN 0.984 nan 8.210 nan 0.000 0.442 173 G N 3.264 112.086 108.800 0.037 0.000 2.494 173 G HA2 0.363 4.323 3.960 0.000 0.000 0.308 173 G HA3 0.363 4.323 3.960 0.000 0.000 0.308 173 G C -1.231 173.702 174.900 0.055 0.000 1.263 173 G CA -0.429 44.696 45.100 0.042 0.000 0.840 173 G HN 0.259 nan 8.290 nan 0.000 0.479 174 T N 0.428 115.016 114.554 0.057 0.000 2.851 174 T HA 0.511 4.861 4.350 0.000 0.000 0.298 174 T C -0.234 174.511 174.700 0.076 0.000 0.977 174 T CA 0.048 62.194 62.100 0.076 0.000 1.126 174 T CB 1.285 70.194 68.868 0.067 0.000 0.916 174 T HN 0.527 nan 8.240 nan 0.000 0.529 175 V N 5.131 125.110 119.914 0.107 0.000 2.487 175 V HA 0.414 4.534 4.120 0.000 0.000 0.298 175 V C -0.156 176.024 176.094 0.144 0.000 1.028 175 V CA -0.914 61.442 62.300 0.094 0.000 0.860 175 V CB 1.561 33.418 31.823 0.056 0.000 0.991 175 V HN 0.717 nan 8.190 nan 0.000 0.427 176 L N 4.986 126.268 121.223 0.099 0.000 2.312 176 L HA 0.651 4.992 4.340 0.000 0.000 0.281 176 L C -0.509 176.405 176.870 0.074 0.000 1.070 176 L CA -0.723 54.177 54.840 0.100 0.000 0.805 176 L CB 1.618 43.714 42.059 0.063 0.000 1.174 176 L HN 0.333 nan 8.230 nan 0.000 0.434 177 V N 2.029 121.991 119.914 0.080 0.000 2.417 177 V HA 0.927 5.048 4.120 0.000 0.000 0.291 177 V C 0.404 176.483 176.094 -0.026 0.000 1.024 177 V CA -0.214 62.096 62.300 0.017 0.000 0.861 177 V CB 1.221 33.056 31.823 0.020 0.000 0.985 177 V HN 1.017 nan 8.190 nan 0.000 0.436 178 G N 5.079 113.861 108.800 -0.031 0.000 2.340 178 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 178 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 178 G C -3.241 171.643 174.900 -0.027 0.000 1.291 178 G CA -0.615 44.463 45.100 -0.035 0.000 0.841 178 G HN 0.414 nan 8.290 nan 0.000 0.500 179 P HA 0.230 nan 4.420 nan 0.000 0.244 179 P C -0.110 177.180 177.300 -0.017 0.000 1.769 179 P CA 0.384 63.473 63.100 -0.018 0.000 1.102 179 P CB 0.273 31.965 31.700 -0.013 0.000 1.937 180 T N 2.431 116.974 114.554 -0.018 0.000 2.902 180 T HA 0.414 4.764 4.350 0.000 0.000 0.283 180 T C -1.647 173.042 174.700 -0.018 0.000 1.009 180 T CA -2.277 59.812 62.100 -0.019 0.000 1.051 180 T CB 1.025 69.882 68.868 -0.018 0.000 0.999 180 T HN -0.043 nan 8.240 nan 0.000 0.474 181 P HA 0.100 nan 4.420 nan 0.000 0.223 181 P C -0.237 177.054 177.300 -0.015 0.000 1.151 181 P CA 0.458 63.548 63.100 -0.017 0.000 0.787 181 P CB 0.065 31.755 31.700 -0.018 0.000 0.788 182 V N -5.539 114.366 119.914 -0.016 0.000 3.178 182 V HA 0.477 4.597 4.120 0.000 0.000 0.302 182 V C -1.194 174.891 176.094 -0.015 0.000 1.262 182 V CA -1.416 60.875 62.300 -0.015 0.000 1.030 182 V CB 1.790 33.605 31.823 -0.013 0.000 1.074 182 V HN -0.283 nan 8.190 nan 0.000 0.438 183 N N 1.906 120.597 118.700 -0.014 0.000 2.483 183 N HA 0.527 5.268 4.740 0.000 0.000 0.264 183 N C -0.770 174.733 175.510 -0.012 0.000 1.197 183 N CA 0.309 53.351 53.050 -0.013 0.000 0.927 183 N CB 1.074 39.553 38.487 -0.013 0.000 1.065 183 N HN 0.739 nan 8.380 nan 0.000 0.461 184 I N 2.914 123.477 120.570 -0.011 0.000 2.436 184 I HA 0.278 4.448 4.170 0.000 0.000 0.289 184 I C -0.308 175.804 176.117 -0.007 0.000 1.010 184 I CA -0.763 60.531 61.300 -0.011 0.000 1.098 184 I CB 1.798 39.790 38.000 -0.013 0.000 1.266 184 I HN 0.167 nan 8.210 nan 0.000 0.434 185 I N 5.526 126.092 120.570 -0.007 0.000 2.297 185 I HA 0.362 4.532 4.170 0.000 0.000 0.291 185 I C 0.843 176.956 176.117 -0.007 0.000 1.033 185 I CA 0.064 61.361 61.300 -0.005 0.000 1.253 185 I CB 0.388 38.384 38.000 -0.006 0.000 1.396 185 I HN 0.616 nan 8.210 nan 0.000 0.476 186 G N 5.787 114.585 108.800 -0.003 0.000 2.568 186 G HA2 0.396 4.356 3.960 0.000 0.000 0.293 186 G HA3 0.396 4.356 3.960 0.000 0.000 0.293 186 G C 0.861 175.760 174.900 -0.002 0.000 1.347 186 G CA -0.535 44.563 45.100 -0.003 0.000 1.039 186 G HN 0.553 nan 8.290 nan 0.000 0.523 187 R N -0.429 120.071 120.500 -0.001 0.000 2.152 187 R HA -0.135 4.205 4.340 0.000 0.000 0.232 187 R C 2.382 178.684 176.300 0.003 0.000 1.117 187 R CA 1.604 57.704 56.100 -0.001 0.000 0.981 187 R CB -0.369 29.931 30.300 0.001 0.000 0.870 187 R HN 0.797 nan 8.270 nan 0.000 0.451 188 N N 0.642 119.347 118.700 0.009 0.000 2.149 188 N HA -0.192 4.548 4.740 0.000 0.000 0.188 188 N C 1.549 177.066 175.510 0.012 0.000 1.019 188 N CA 1.266 54.323 53.050 0.013 0.000 0.857 188 N CB -0.237 38.262 38.487 0.020 0.000 0.997 188 N HN 0.193 nan 8.380 nan 0.000 0.426 189 L N -0.418 120.811 121.223 0.009 0.000 2.408 189 L HA 0.192 4.532 4.340 0.000 0.000 0.215 189 L C 2.135 179.003 176.870 -0.004 0.000 1.081 189 L CA 0.036 54.880 54.840 0.008 0.000 0.840 189 L CB -0.195 41.870 42.059 0.011 0.000 1.002 189 L HN 0.179 nan 8.230 nan 0.000 0.468 190 L N 0.224 121.441 121.223 -0.010 0.000 2.083 190 L HA -0.188 4.153 4.340 0.000 0.000 0.209 190 L C 2.850 179.706 176.870 -0.024 0.000 1.083 190 L CA 1.938 56.764 54.840 -0.024 0.000 0.752 190 L CB -0.976 41.070 42.059 -0.022 0.000 0.899 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.451 111.096 114.554 -0.011 0.000 2.788 191 T HA -0.226 4.125 4.350 0.000 0.000 0.268 191 T C 1.767 176.464 174.700 -0.004 0.000 1.044 191 T CA 0.976 63.072 62.100 -0.008 0.000 1.139 191 T CB -0.290 68.578 68.868 -0.000 0.000 0.867 191 T HN 0.374 nan 8.240 nan 0.000 0.454 192 Q N 0.939 120.740 119.800 0.001 0.000 2.170 192 Q HA 0.042 4.383 4.340 0.000 0.000 0.203 192 Q C 2.380 178.387 176.000 0.012 0.000 0.976 192 Q CA 1.489 57.299 55.803 0.011 0.000 0.858 192 Q CB -0.439 28.311 28.738 0.019 0.000 0.907 192 Q HN 0.864 nan 8.270 nan 0.000 0.433 193 I N -4.248 116.314 120.570 -0.013 0.000 3.793 193 I HA 0.343 4.513 4.170 0.000 0.000 0.315 193 I C 0.846 176.913 176.117 -0.084 0.000 1.275 193 I CA 0.586 61.857 61.300 -0.048 0.000 1.214 193 I CB 0.137 38.056 38.000 -0.134 0.000 1.018 193 I HN 0.142 nan 8.210 nan 0.000 0.439 194 G N 1.698 110.472 108.800 -0.044 0.000 2.137 194 G HA2 -0.180 3.780 3.960 0.000 0.000 0.237 194 G HA3 -0.180 3.780 3.960 0.000 0.000 0.237 194 G C 0.304 175.174 174.900 -0.050 0.000 1.002 194 G CA -0.029 45.051 45.100 -0.034 0.000 0.702 194 G HN 0.924 nan 8.290 nan 0.000 0.515 195 A N 0.134 122.917 122.820 -0.060 0.000 2.388 195 A HA 0.849 5.170 4.320 0.000 0.000 0.257 195 A C 0.777 178.343 177.584 -0.030 0.000 1.095 195 A CA 1.044 53.048 52.037 -0.055 0.000 0.791 195 A CB 0.581 19.544 19.000 -0.060 0.000 1.029 195 A HN 1.873 nan 8.150 nan 0.000 0.489 196 T N -0.014 114.527 114.554 -0.023 0.000 2.906 196 T HA 0.669 5.019 4.350 0.000 0.000 0.295 196 T C -0.546 174.155 174.700 0.001 0.000 1.075 196 T CA -0.705 61.388 62.100 -0.011 0.000 1.005 196 T CB 0.864 69.723 68.868 -0.014 0.000 1.136 196 T HN 0.435 nan 8.240 nan 0.000 0.498 197 L N 2.213 123.447 121.223 0.019 0.000 2.307 197 L HA 0.551 4.892 4.340 0.000 0.000 0.282 197 L C 0.131 177.040 176.870 0.064 0.000 1.051 197 L CA -0.826 54.047 54.840 0.055 0.000 0.804 197 L CB 1.044 43.164 42.059 0.102 0.000 1.197 197 L HN 0.692 nan 8.230 nan 0.000 0.431 198 N N 3.540 122.295 118.700 0.091 0.000 2.249 198 N HA 0.646 5.386 4.740 0.000 0.000 0.296 198 N C -1.255 174.355 175.510 0.166 0.000 1.051 198 N CA -0.322 52.754 53.050 0.042 0.000 0.815 198 N CB 2.786 41.280 38.487 0.012 0.000 1.487 198 N HN 0.379 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.529 4.527 0.003 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574