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 1b6l_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 0.000 177.311 177.300 0.017 0.000 1.155 101 P CA 0.000 63.120 63.100 0.034 0.000 0.800 101 P CB 0.000 31.725 31.700 0.042 0.000 0.726 102 Q N 0.596 120.409 119.800 0.020 0.000 2.333 102 Q HA 0.667 5.007 4.340 -0.000 0.000 0.268 102 Q C -1.139 174.873 176.000 0.019 0.000 1.007 102 Q CA -0.636 55.177 55.803 0.016 0.000 0.810 102 Q CB 1.103 29.853 28.738 0.020 0.000 1.264 102 Q HN 0.368 nan 8.270 nan 0.000 0.452 103 I N 3.900 124.475 120.570 0.008 0.000 2.362 103 I HA 0.270 4.439 4.170 -0.000 0.000 0.289 103 I C 0.498 176.610 176.117 -0.008 0.000 0.994 103 I CA -0.721 60.586 61.300 0.010 0.000 1.158 103 I CB 1.760 39.761 38.000 0.002 0.000 1.315 103 I HN 0.675 nan 8.210 nan 0.000 0.451 104 T N 3.683 118.241 114.554 0.007 0.000 2.849 104 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 104 T C 0.491 175.125 174.700 -0.110 0.000 1.004 104 T CA -0.632 61.428 62.100 -0.066 0.000 1.021 104 T CB 1.347 70.224 68.868 0.015 0.000 1.013 104 T HN 0.473 nan 8.240 nan 0.000 0.527 105 L N 0.327 121.381 121.223 -0.282 0.000 2.872 105 L HA 0.307 4.647 4.340 -0.000 0.000 0.245 105 L C 1.198 177.964 176.870 -0.173 0.000 1.211 105 L CA -0.564 54.151 54.840 -0.210 0.000 1.013 105 L CB -0.388 41.540 42.059 -0.219 0.000 1.326 105 L HN 0.780 nan 8.230 nan 0.000 0.525 106 W N 1.278 122.573 121.300 -0.009 0.000 2.363 106 W HA -0.094 4.564 4.660 -0.003 0.000 0.296 106 W C 1.118 177.632 176.519 -0.009 0.000 1.212 106 W CA 0.479 57.819 57.345 -0.009 0.000 1.260 106 W CB 0.133 29.590 29.460 -0.006 0.000 1.131 106 W HN 0.051 nan 8.180 nan 0.000 0.530 107 K N 0.037 120.562 120.400 0.208 0.000 2.346 107 K HA 0.481 4.801 4.320 -0.000 0.000 0.238 107 K C -0.334 176.300 176.600 0.057 0.000 1.039 107 K CA -1.198 55.157 56.287 0.115 0.000 0.861 107 K CB 1.125 33.684 32.500 0.100 0.000 1.278 107 K HN -0.314 nan 8.250 nan 0.000 0.460 108 R N 2.130 122.652 120.500 0.036 0.000 2.522 108 R HA 0.053 4.392 4.340 -0.000 0.000 0.284 108 R C -1.974 174.335 176.300 0.014 0.000 1.032 108 R CA -1.168 54.941 56.100 0.015 0.000 1.049 108 R CB -0.190 30.116 30.300 0.010 0.000 0.956 108 R HN 0.361 nan 8.270 nan 0.000 0.422 109 P HA 0.034 nan 4.420 nan 0.000 0.249 109 P C -0.760 176.542 177.300 0.003 0.000 1.737 109 P CA 0.299 63.401 63.100 0.002 0.000 1.128 109 P CB 0.132 31.826 31.700 -0.011 0.000 1.942 110 L N 3.719 124.948 121.223 0.009 0.000 2.275 110 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 110 L C 0.852 177.729 176.870 0.011 0.000 1.046 110 L CA -0.828 54.017 54.840 0.008 0.000 0.805 110 L CB 1.641 43.706 42.059 0.009 0.000 1.193 110 L HN 0.134 nan 8.230 nan 0.000 0.426 111 V N -0.561 119.358 119.914 0.009 0.000 3.141 111 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 111 V C -0.093 176.008 176.094 0.012 0.000 1.157 111 V CA -0.674 61.634 62.300 0.013 0.000 1.041 111 V CB 1.945 33.778 31.823 0.015 0.000 1.071 111 V HN 0.610 nan 8.190 nan 0.000 0.441 112 T N 4.009 118.572 114.554 0.015 0.000 2.771 112 T HA 0.687 5.036 4.350 -0.000 0.000 0.291 112 T C 0.011 174.720 174.700 0.015 0.000 0.954 112 T CA 0.084 62.192 62.100 0.012 0.000 1.045 112 T CB 0.407 69.282 68.868 0.012 0.000 0.917 112 T HN 0.919 nan 8.240 nan 0.000 0.484 113 I N 0.198 120.774 120.570 0.009 0.000 3.067 113 I HA 0.801 4.971 4.170 -0.000 0.000 0.312 113 I C -0.508 175.611 176.117 0.003 0.000 1.073 113 I CA -1.603 59.703 61.300 0.010 0.000 1.016 113 I CB 2.312 40.316 38.000 0.006 0.000 1.227 113 I HN 0.396 nan 8.210 nan 0.000 0.456 114 R N 3.559 124.061 120.500 0.003 0.000 2.476 114 R HA 0.727 5.067 4.340 -0.000 0.000 0.305 114 R C -1.954 174.340 176.300 -0.009 0.000 0.965 114 R CA -0.615 55.483 56.100 -0.004 0.000 0.867 114 R CB 1.871 32.170 30.300 -0.001 0.000 1.176 114 R HN 0.905 nan 8.270 nan 0.000 0.447 115 I N 3.147 123.705 120.570 -0.019 0.000 2.607 115 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 115 I C 0.434 176.526 176.117 -0.042 0.000 1.129 115 I CA 0.035 61.317 61.300 -0.030 0.000 1.042 115 I CB 1.981 39.959 38.000 -0.037 0.000 1.242 115 I HN 0.895 nan 8.210 nan 0.000 0.421 116 G N 4.693 113.465 108.800 -0.046 0.000 2.283 116 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.280 116 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.280 116 G C 1.018 175.897 174.900 -0.035 0.000 1.029 116 G CA 0.499 45.569 45.100 -0.051 0.000 0.840 116 G HN 2.106 nan 8.290 nan 0.000 0.505 117 G N -2.122 106.664 108.800 -0.024 0.000 2.148 117 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 117 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 117 G C 0.125 175.014 174.900 -0.017 0.000 0.981 117 G CA 1.135 46.225 45.100 -0.018 0.000 0.670 117 G HN 1.149 nan 8.290 nan 0.000 0.528 118 Q N -0.818 118.969 119.800 -0.021 0.000 2.365 118 Q HA 0.678 5.018 4.340 -0.000 0.000 0.269 118 Q C -0.010 175.981 176.000 -0.015 0.000 1.061 118 Q CA -0.870 54.922 55.803 -0.019 0.000 0.816 118 Q CB 1.822 30.546 28.738 -0.024 0.000 1.325 118 Q HN 0.280 nan 8.270 nan 0.000 0.446 119 L N 2.553 123.769 121.223 -0.011 0.000 2.292 119 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 119 L C -0.271 176.594 176.870 -0.009 0.000 1.065 119 L CA -0.028 54.808 54.840 -0.008 0.000 0.806 119 L CB 0.737 42.794 42.059 -0.005 0.000 1.175 119 L HN 0.440 nan 8.230 nan 0.000 0.431 120 K N 2.154 122.549 120.400 -0.007 0.000 2.480 120 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 120 K C -1.198 175.400 176.600 -0.004 0.000 0.990 120 K CA -0.854 55.429 56.287 -0.008 0.000 0.857 120 K CB 2.664 35.156 32.500 -0.013 0.000 1.384 120 K HN 0.422 nan 8.250 nan 0.000 0.446 121 E N 0.910 121.108 120.200 -0.003 0.000 2.156 121 E HA 0.523 4.873 4.350 -0.000 0.000 0.279 121 E C -1.484 175.114 176.600 -0.002 0.000 0.965 121 E CA -0.514 55.886 56.400 -0.001 0.000 0.789 121 E CB 1.513 31.213 29.700 0.000 0.000 1.098 121 E HN 0.597 nan 8.360 nan 0.000 0.397 122 A N 3.686 126.506 122.820 -0.001 0.000 2.423 122 A HA 0.557 4.877 4.320 -0.000 0.000 0.304 122 A C -1.584 175.998 177.584 -0.003 0.000 1.104 122 A CA -0.745 51.290 52.037 -0.003 0.000 0.757 122 A CB 1.240 20.238 19.000 -0.004 0.000 1.313 122 A HN 0.533 nan 8.150 nan 0.000 0.423 123 L N 1.278 122.497 121.223 -0.006 0.000 2.275 123 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 123 L C -0.724 176.139 176.870 -0.011 0.000 1.046 123 L CA -0.221 54.614 54.840 -0.008 0.000 0.805 123 L CB 0.706 42.758 42.059 -0.011 0.000 1.193 123 L HN 0.578 nan 8.230 nan 0.000 0.426 124 L N 5.024 126.240 121.223 -0.012 0.000 2.325 124 L HA 0.270 4.610 4.340 -0.000 0.000 0.284 124 L C -0.466 176.392 176.870 -0.020 0.000 1.089 124 L CA -0.062 54.768 54.840 -0.017 0.000 0.836 124 L CB 0.317 42.365 42.059 -0.019 0.000 1.184 124 L HN 0.576 nan 8.230 nan 0.000 0.444 125 D N 1.852 122.240 120.400 -0.020 0.000 2.454 125 D HA 0.115 4.755 4.640 -0.000 0.000 0.247 125 D C 1.171 177.458 176.300 -0.022 0.000 1.129 125 D CA -0.394 53.593 54.000 -0.022 0.000 0.877 125 D CB 1.557 42.344 40.800 -0.022 0.000 1.082 125 D HN 0.563 nan 8.370 nan 0.000 0.537 126 T N -0.156 114.384 114.554 -0.023 0.000 3.035 126 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 126 T C 1.658 176.346 174.700 -0.020 0.000 1.109 126 T CA 0.709 62.797 62.100 -0.019 0.000 1.119 126 T CB 0.096 68.954 68.868 -0.017 0.000 0.900 126 T HN 0.304 nan 8.240 nan 0.000 0.503 127 G N 0.626 109.411 108.800 -0.025 0.000 2.939 127 G HA2 0.497 4.457 3.960 -0.000 0.000 0.210 127 G HA3 0.497 4.457 3.960 -0.000 0.000 0.210 127 G C 0.499 175.383 174.900 -0.028 0.000 1.160 127 G CA 0.031 45.114 45.100 -0.027 0.000 0.770 127 G HN 0.799 nan 8.290 nan 0.000 0.543 128 A N 0.593 123.398 122.820 -0.025 0.000 2.260 128 A HA 0.509 4.829 4.320 -0.000 0.000 0.308 128 A C 0.697 178.271 177.584 -0.018 0.000 1.254 128 A CA -0.446 51.576 52.037 -0.025 0.000 0.874 128 A CB 0.696 19.681 19.000 -0.024 0.000 1.153 128 A HN 0.059 nan 8.150 nan 0.000 0.527 129 D N 0.983 121.372 120.400 -0.017 0.000 2.183 129 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 129 D C 0.051 176.350 176.300 -0.002 0.000 0.969 129 D CA 1.422 55.418 54.000 -0.008 0.000 0.842 129 D CB 0.296 41.092 40.800 -0.006 0.000 0.957 129 D HN 0.633 nan 8.370 nan 0.000 0.484 130 D N -0.580 119.818 120.400 -0.004 0.000 2.497 130 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 130 D C -0.350 175.951 176.300 0.002 0.000 1.039 130 D CA -0.352 53.651 54.000 0.005 0.000 1.052 130 D CB 1.565 42.372 40.800 0.010 0.000 1.344 130 D HN -0.284 nan 8.370 nan 0.000 0.553 131 T N 0.569 115.129 114.554 0.011 0.000 2.767 131 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 131 T C -0.234 174.474 174.700 0.013 0.000 0.973 131 T CA -0.494 61.611 62.100 0.009 0.000 0.996 131 T CB 0.940 69.816 68.868 0.013 0.000 0.927 131 T HN 0.039 nan 8.240 nan 0.000 0.456 132 V N 5.677 125.593 119.914 0.003 0.000 2.407 132 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 132 V C -0.385 175.707 176.094 -0.003 0.000 1.018 132 V CA -0.950 61.352 62.300 0.002 0.000 0.842 132 V CB 1.276 33.095 31.823 -0.007 0.000 0.996 132 V HN 0.718 nan 8.190 nan 0.000 0.426 133 I N 3.794 124.363 120.570 -0.002 0.000 2.525 133 I HA 0.388 4.558 4.170 -0.000 0.000 0.301 133 I C 0.775 176.881 176.117 -0.019 0.000 0.992 133 I CA -0.663 60.629 61.300 -0.013 0.000 1.162 133 I CB 1.935 39.922 38.000 -0.022 0.000 1.332 133 I HN 0.850 nan 8.210 nan 0.000 0.458 134 E N 3.355 123.542 120.200 -0.022 0.000 2.436 134 E HA -0.040 4.310 4.350 -0.000 0.000 0.262 134 E C -0.248 176.332 176.600 -0.033 0.000 1.063 134 E CA -0.503 55.882 56.400 -0.025 0.000 0.944 134 E CB 0.619 30.306 29.700 -0.022 0.000 0.950 134 E HN 0.419 nan 8.360 nan 0.000 0.444 135 E N 2.745 122.925 120.200 -0.033 0.000 2.765 135 E HA -0.059 4.291 4.350 -0.000 0.000 0.256 135 E C -0.512 176.061 176.600 -0.046 0.000 0.935 135 E CA 0.870 57.245 56.400 -0.042 0.000 0.954 135 E CB 0.041 29.718 29.700 -0.039 0.000 0.908 135 E HN 0.560 nan 8.360 nan 0.000 0.500 136 M N 2.470 122.034 119.600 -0.059 0.000 2.471 136 M HA 0.352 4.832 4.480 -0.000 0.000 0.284 136 M C -1.150 175.103 176.300 -0.079 0.000 1.203 136 M CA -0.636 54.625 55.300 -0.065 0.000 0.915 136 M CB 1.625 34.180 32.600 -0.074 0.000 1.734 136 M HN 0.247 nan 8.290 nan 0.000 0.485 137 N N 2.417 121.081 118.700 -0.059 0.000 2.739 137 N HA 0.279 5.019 4.740 -0.000 0.000 0.266 137 N C -1.564 173.904 175.510 -0.071 0.000 1.168 137 N CA -0.308 52.716 53.050 -0.043 0.000 1.055 137 N CB 0.416 38.895 38.487 -0.012 0.000 1.393 137 N HN 0.558 nan 8.380 nan 0.000 0.514 138 L N 4.849 125.975 121.223 -0.161 0.000 2.305 138 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 138 L C -1.817 174.975 176.870 -0.130 0.000 1.085 138 L CA -1.642 53.038 54.840 -0.267 0.000 0.813 138 L CB 0.705 42.382 42.059 -0.637 0.000 1.157 138 L HN 0.382 nan 8.230 nan 0.000 0.436 139 P HA 0.522 nan 4.420 nan 0.000 0.276 139 P C -0.394 177.008 177.300 0.171 0.000 1.244 139 P CA -0.075 63.074 63.100 0.082 0.000 0.801 139 P CB 1.191 32.918 31.700 0.045 0.000 1.006 140 G N -1.422 107.528 108.800 0.249 0.000 2.440 140 G HA2 0.365 4.324 3.960 -0.000 0.000 0.684 140 G HA3 0.365 4.324 3.960 -0.000 0.000 0.684 140 G C -0.713 174.398 174.900 0.352 0.000 1.309 140 G CA -0.318 44.953 45.100 0.284 0.000 0.931 140 G HN 0.635 nan 8.290 nan 0.000 0.612 141 K N 0.169 120.676 120.400 0.178 0.000 2.237 141 K HA 0.733 5.053 4.320 -0.000 0.000 0.270 141 K C 0.383 176.956 176.600 -0.045 0.000 1.015 141 K CA 0.609 56.893 56.287 -0.005 0.000 0.949 141 K CB 0.654 33.113 32.500 -0.070 0.000 0.976 141 K HN 1.868 nan 8.250 nan 0.000 0.472 142 W N -1.987 119.151 121.300 -0.271 0.000 3.062 142 W HA 0.751 5.413 4.660 0.002 0.000 0.336 142 W C -0.516 175.847 176.519 -0.260 0.000 1.224 142 W CA -0.776 56.275 57.345 -0.490 0.000 1.159 142 W CB 0.580 29.435 29.460 -1.009 0.000 1.454 142 W HN 0.830 nan 8.180 nan 0.000 0.569 143 K N 2.371 122.838 120.400 0.112 0.000 2.378 143 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 143 K C -2.855 173.920 176.600 0.292 0.000 0.931 143 K CA -1.699 54.632 56.287 0.073 0.000 0.794 143 K CB 1.174 33.673 32.500 -0.001 0.000 1.181 143 K HN 0.361 nan 8.250 nan 0.000 0.425 144 P HA 0.237 nan 4.420 nan 0.000 0.268 144 P C -0.972 176.410 177.300 0.137 0.000 1.204 144 P CA 0.053 63.317 63.100 0.274 0.000 0.768 144 P CB 0.797 32.642 31.700 0.241 0.000 0.842 145 K N 2.598 123.063 120.400 0.107 0.000 2.551 145 K HA 0.531 4.850 4.320 -0.000 0.000 0.269 145 K C -1.237 175.418 176.600 0.092 0.000 0.949 145 K CA -0.783 55.556 56.287 0.087 0.000 0.849 145 K CB 1.621 34.168 32.500 0.079 0.000 1.411 145 K HN 0.322 nan 8.250 nan 0.000 0.432 146 M N 5.027 124.699 119.600 0.120 0.000 2.190 146 M HA 0.409 4.888 4.480 -0.000 0.000 0.312 146 M C -0.465 175.999 176.300 0.273 0.000 0.990 146 M CA -0.701 54.716 55.300 0.195 0.000 0.927 146 M CB 1.023 33.739 32.600 0.194 0.000 1.571 146 M HN 0.568 nan 8.290 nan 0.000 0.427 147 I N -0.167 120.516 120.570 0.188 0.000 2.530 147 I HA 0.998 5.168 4.170 -0.000 0.000 0.297 147 I C 0.088 176.016 176.117 -0.315 0.000 1.011 147 I CA -0.750 60.561 61.300 0.017 0.000 1.107 147 I CB 2.131 40.116 38.000 -0.025 0.000 1.285 147 I HN 0.629 nan 8.210 nan 0.000 0.436 148 G N 2.323 110.645 108.800 -0.798 0.000 2.511 148 G HA2 0.825 4.785 3.960 -0.000 0.000 0.318 148 G HA3 0.825 4.785 3.960 -0.000 0.000 0.318 148 G C -0.647 173.898 174.900 -0.591 0.000 1.210 148 G CA -0.538 43.755 45.100 -1.345 0.000 0.969 148 G HN 1.107 nan 8.290 nan 0.000 0.484 149 G N -1.159 107.379 108.800 -0.437 0.000 2.677 149 G HA2 0.362 4.322 3.960 -0.000 0.000 0.283 149 G HA3 0.362 4.322 3.960 -0.000 0.000 0.283 149 G C 0.843 175.650 174.900 -0.155 0.000 1.221 149 G CA -0.433 44.532 45.100 -0.225 0.000 0.851 149 G HN 0.511 nan 8.290 nan 0.000 0.504 150 I N 0.809 121.322 120.570 -0.094 0.000 2.151 150 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 150 I C 2.443 178.536 176.117 -0.039 0.000 1.080 150 I CA 2.056 63.323 61.300 -0.056 0.000 1.339 150 I CB -0.045 37.930 38.000 -0.041 0.000 1.039 150 I HN 0.502 nan 8.210 nan 0.000 0.409 151 G N -0.496 108.282 108.800 -0.038 0.000 3.337 151 G HA2 0.501 4.461 3.960 -0.000 0.000 0.246 151 G HA3 0.501 4.461 3.960 -0.000 0.000 0.246 151 G C 0.391 175.302 174.900 0.018 0.000 1.131 151 G CA 0.522 45.619 45.100 -0.005 0.000 0.773 151 G HN 0.619 nan 8.290 nan 0.000 0.544 152 G N -0.623 108.176 108.800 -0.003 0.000 2.291 152 G HA2 0.252 4.212 3.960 -0.000 0.000 0.249 152 G HA3 0.252 4.212 3.960 -0.000 0.000 0.249 152 G C -1.445 173.451 174.900 -0.007 0.000 1.340 152 G CA -1.072 44.082 45.100 0.089 0.000 1.017 152 G HN 0.085 nan 8.290 nan 0.000 0.470 153 F N 0.814 120.764 119.950 0.000 0.000 2.470 153 F HA 0.829 5.356 4.527 -0.001 0.000 0.329 153 F C 0.912 176.712 175.800 -0.001 0.000 1.072 153 F CA -0.627 57.373 58.000 0.001 0.000 0.989 153 F CB 1.830 40.831 39.000 0.003 0.000 1.193 153 F HN 0.605 nan 8.300 nan 0.000 0.481 154 I N -1.104 119.558 120.570 0.154 0.000 2.828 154 I HA 0.596 4.765 4.170 -0.000 0.000 0.302 154 I C -1.413 174.760 176.117 0.094 0.000 1.101 154 I CA -1.197 60.157 61.300 0.089 0.000 1.031 154 I CB 2.347 40.365 38.000 0.029 0.000 1.231 154 I HN 0.393 nan 8.210 nan 0.000 0.427 155 K N 4.105 124.541 120.400 0.060 0.000 2.201 155 K HA 0.648 4.967 4.320 -0.000 0.000 0.278 155 K C -0.546 176.059 176.600 0.010 0.000 1.027 155 K CA -0.684 55.630 56.287 0.046 0.000 0.909 155 K CB 1.911 34.430 32.500 0.031 0.000 1.062 155 K HN 0.596 nan 8.250 nan 0.000 0.465 156 V N -0.360 119.560 119.914 0.010 0.000 3.141 156 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 156 V C -0.868 175.195 176.094 -0.052 0.000 1.157 156 V CA -1.376 60.910 62.300 -0.024 0.000 1.041 156 V CB 1.967 33.794 31.823 0.007 0.000 1.071 156 V HN 0.681 nan 8.190 nan 0.000 0.441 157 R N 1.506 121.936 120.500 -0.116 0.000 2.295 157 R HA 0.471 4.811 4.340 -0.000 0.000 0.324 157 R C -0.698 175.569 176.300 -0.055 0.000 0.968 157 R CA -0.450 55.530 56.100 -0.201 0.000 0.837 157 R CB 1.895 31.780 30.300 -0.691 0.000 1.133 157 R HN 0.895 nan 8.270 nan 0.000 0.450 158 Q N 3.375 123.181 119.800 0.010 0.000 2.294 158 Q HA 0.172 4.512 4.340 -0.000 0.000 0.257 158 Q C -1.403 174.581 176.000 -0.027 0.000 0.955 158 Q CA -0.240 55.589 55.803 0.043 0.000 0.936 158 Q CB 0.641 29.417 28.738 0.063 0.000 1.188 158 Q HN 0.509 nan 8.270 nan 0.000 0.420 159 Y N 2.680 123.049 120.300 0.114 0.000 2.341 159 Y HA 0.308 4.857 4.550 -0.001 0.000 0.338 159 Y C -0.312 175.631 175.900 0.073 0.000 0.965 159 Y CA -0.796 57.371 58.100 0.112 0.000 1.108 159 Y CB 1.580 40.093 38.460 0.089 0.000 1.180 159 Y HN 0.607 nan 8.280 nan 0.000 0.458 160 D N 2.574 123.095 120.400 0.201 0.000 2.268 160 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 160 D C -0.244 176.124 176.300 0.113 0.000 1.008 160 D CA -0.251 53.824 54.000 0.125 0.000 0.939 160 D CB 1.227 42.075 40.800 0.081 0.000 1.170 160 D HN 0.468 nan 8.370 nan 0.000 0.468 161 Q N 0.136 119.983 119.800 0.079 0.000 2.453 161 Q HA -0.162 4.178 4.340 -0.000 0.000 0.294 161 Q C -0.609 175.426 176.000 0.059 0.000 1.295 161 Q CA 0.635 56.475 55.803 0.060 0.000 0.853 161 Q CB -1.093 27.677 28.738 0.053 0.000 1.193 161 Q HN 0.423 nan 8.270 nan 0.000 0.461 162 I N 1.259 121.865 120.570 0.060 0.000 2.315 162 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 162 I C -1.893 174.237 176.117 0.022 0.000 1.006 162 I CA -2.315 59.007 61.300 0.037 0.000 1.265 162 I CB 0.888 38.904 38.000 0.027 0.000 1.387 162 I HN -0.165 nan 8.210 nan 0.000 0.475 163 P HA 0.173 nan 4.420 nan 0.000 0.271 163 P C -0.733 176.570 177.300 0.006 0.000 1.233 163 P CA 0.051 63.157 63.100 0.012 0.000 0.764 163 P CB 0.713 32.418 31.700 0.008 0.000 0.825 164 V N 3.552 123.473 119.914 0.012 0.000 2.525 164 V HA 0.297 4.417 4.120 -0.000 0.000 0.299 164 V C 0.004 176.110 176.094 0.020 0.000 1.034 164 V CA -0.651 61.655 62.300 0.010 0.000 0.863 164 V CB 1.931 33.760 31.823 0.010 0.000 0.999 164 V HN 0.437 nan 8.190 nan 0.000 0.423 165 E N 4.526 124.737 120.200 0.019 0.000 2.146 165 E HA 0.668 5.018 4.350 -0.000 0.000 0.282 165 E C -1.059 175.564 176.600 0.040 0.000 0.989 165 E CA -0.351 56.068 56.400 0.031 0.000 0.799 165 E CB 1.142 30.854 29.700 0.019 0.000 1.088 165 E HN 0.633 nan 8.360 nan 0.000 0.397 169 H N 1.940 121.011 119.070 0.002 0.000 2.652 169 H HA 0.300 4.856 4.556 -0.000 0.000 0.298 169 H C -0.108 175.221 175.328 0.002 0.000 1.076 169 H CA 0.015 56.064 56.048 0.002 0.000 1.360 169 H CB 1.139 30.903 29.762 0.003 0.000 1.421 169 H HN 0.134 nan 8.280 nan 0.000 0.464 170 K N 1.889 122.337 120.400 0.079 0.000 2.295 170 K HA 0.529 4.849 4.320 -0.000 0.000 0.270 170 K C -0.241 176.395 176.600 0.060 0.000 1.011 170 K CA -0.289 56.029 56.287 0.052 0.000 0.953 170 K CB 1.016 33.531 32.500 0.025 0.000 0.956 170 K HN 0.639 nan 8.250 nan 0.000 0.477 171 A N 2.563 125.409 122.820 0.043 0.000 2.609 171 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 171 A C -1.679 175.922 177.584 0.027 0.000 1.096 171 A CA -0.750 51.308 52.037 0.036 0.000 0.684 171 A CB 1.365 20.386 19.000 0.034 0.000 1.282 171 A HN 0.728 nan 8.150 nan 0.000 0.412 172 I N 0.008 120.594 120.570 0.026 0.000 2.710 172 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 172 I C -0.187 175.948 176.117 0.029 0.000 1.318 172 I CA 0.499 61.815 61.300 0.026 0.000 1.045 172 I CB 1.896 39.911 38.000 0.025 0.000 1.307 172 I HN 1.504 nan 8.210 nan 0.000 0.424 173 G N 3.631 112.452 108.800 0.034 0.000 2.428 173 G HA2 0.270 4.230 3.960 -0.000 0.000 0.305 173 G HA3 0.270 4.230 3.960 -0.000 0.000 0.305 173 G C -1.323 173.609 174.900 0.053 0.000 1.260 173 G CA -0.507 44.617 45.100 0.039 0.000 0.853 173 G HN 0.429 nan 8.290 nan 0.000 0.480 174 T N 0.543 115.130 114.554 0.056 0.000 2.814 174 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 174 T C -0.185 174.561 174.700 0.076 0.000 0.956 174 T CA 0.138 62.283 62.100 0.075 0.000 1.123 174 T CB 1.102 70.009 68.868 0.064 0.000 0.902 174 T HN 0.540 nan 8.240 nan 0.000 0.528 175 V N 5.577 125.557 119.914 0.111 0.000 2.487 175 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 175 V C -0.201 175.981 176.094 0.147 0.000 1.028 175 V CA -0.874 61.484 62.300 0.098 0.000 0.860 175 V CB 1.643 33.506 31.823 0.066 0.000 0.991 175 V HN 0.720 nan 8.190 nan 0.000 0.427 176 L N 5.504 126.785 121.223 0.097 0.000 2.272 176 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 176 L C -0.486 176.429 176.870 0.076 0.000 1.032 176 L CA -0.688 54.209 54.840 0.096 0.000 0.810 176 L CB 1.589 43.680 42.059 0.054 0.000 1.205 176 L HN 0.328 nan 8.230 nan 0.000 0.422 177 V N 2.798 122.773 119.914 0.103 0.000 2.370 177 V HA 0.865 4.984 4.120 -0.000 0.000 0.279 177 V C 0.554 176.642 176.094 -0.010 0.000 1.029 177 V CA -0.168 62.158 62.300 0.044 0.000 0.870 177 V CB 1.120 32.987 31.823 0.074 0.000 0.984 177 V HN 0.976 nan 8.190 nan 0.000 0.451 178 G N 5.177 113.964 108.800 -0.021 0.000 2.548 178 G HA2 0.519 4.479 3.960 -0.000 0.000 0.301 178 G HA3 0.519 4.479 3.960 -0.000 0.000 0.301 178 G C -3.150 171.734 174.900 -0.027 0.000 1.349 178 G CA -0.753 44.327 45.100 -0.033 0.000 0.792 178 G HN 0.393 nan 8.290 nan 0.000 0.481 179 P HA 0.171 nan 4.420 nan 0.000 0.235 179 P C -0.003 177.288 177.300 -0.015 0.000 1.765 179 P CA 0.410 63.499 63.100 -0.019 0.000 1.034 179 P CB 0.004 31.695 31.700 -0.015 0.000 1.984 180 T N 2.343 116.887 114.554 -0.017 0.000 2.875 180 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 180 T C -1.050 173.641 174.700 -0.015 0.000 0.995 180 T CA -2.108 59.982 62.100 -0.017 0.000 1.060 180 T CB 0.906 69.764 68.868 -0.018 0.000 0.967 180 T HN 0.094 nan 8.240 nan 0.000 0.476 181 P HA 0.157 nan 4.420 nan 0.000 0.233 181 P C 0.068 177.361 177.300 -0.012 0.000 1.167 181 P CA 0.313 63.406 63.100 -0.013 0.000 0.770 181 P CB 0.315 32.007 31.700 -0.012 0.000 0.837 182 V N -0.002 119.903 119.914 -0.014 0.000 3.077 182 V HA 0.283 4.402 4.120 -0.000 0.000 0.299 182 V C -1.474 174.612 176.094 -0.013 0.000 1.276 182 V CA -1.044 61.249 62.300 -0.012 0.000 0.993 182 V CB 2.317 34.134 31.823 -0.011 0.000 1.076 182 V HN -0.159 nan 8.190 nan 0.000 0.434 183 N N 4.713 123.405 118.700 -0.012 0.000 2.475 183 N HA 0.453 5.193 4.740 -0.000 0.000 0.267 183 N C -0.735 174.769 175.510 -0.011 0.000 1.169 183 N CA 0.291 53.334 53.050 -0.012 0.000 0.947 183 N CB 0.988 39.468 38.487 -0.011 0.000 1.061 183 N HN 0.562 nan 8.380 nan 0.000 0.466 184 I N 3.254 123.818 120.570 -0.011 0.000 2.418 184 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 184 I C -0.263 175.848 176.117 -0.009 0.000 1.008 184 I CA -0.732 60.560 61.300 -0.012 0.000 1.104 184 I CB 1.595 39.586 38.000 -0.016 0.000 1.264 184 I HN 0.154 nan 8.210 nan 0.000 0.438 185 I N 5.686 126.251 120.570 -0.009 0.000 2.297 185 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 185 I C 0.935 177.046 176.117 -0.009 0.000 1.033 185 I CA 0.114 61.410 61.300 -0.007 0.000 1.253 185 I CB 0.576 38.571 38.000 -0.007 0.000 1.396 185 I HN 0.605 nan 8.210 nan 0.000 0.476 186 G N 5.852 114.648 108.800 -0.006 0.000 2.537 186 G HA2 0.331 4.291 3.960 -0.000 0.000 0.297 186 G HA3 0.331 4.291 3.960 -0.000 0.000 0.297 186 G C 0.920 175.816 174.900 -0.007 0.000 1.310 186 G CA -0.522 44.573 45.100 -0.008 0.000 1.027 186 G HN 0.577 nan 8.290 nan 0.000 0.505 187 R N 0.153 120.649 120.500 -0.007 0.000 2.159 187 R HA -0.134 4.205 4.340 -0.000 0.000 0.237 187 R C 2.338 178.638 176.300 -0.001 0.000 1.131 187 R CA 1.391 57.487 56.100 -0.005 0.000 0.982 187 R CB -0.156 30.141 30.300 -0.004 0.000 0.868 187 R HN 0.708 nan 8.270 nan 0.000 0.453 188 N N 1.092 119.794 118.700 0.003 0.000 2.289 188 N HA -0.183 4.556 4.740 -0.000 0.000 0.184 188 N C 1.504 177.019 175.510 0.008 0.000 1.016 188 N CA 1.374 54.429 53.050 0.008 0.000 0.872 188 N CB -0.173 38.322 38.487 0.014 0.000 0.973 188 N HN 0.305 nan 8.380 nan 0.000 0.433 189 L N -0.281 120.945 121.223 0.005 0.000 2.470 189 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 189 L C 2.391 179.258 176.870 -0.005 0.000 1.071 189 L CA -0.019 54.824 54.840 0.005 0.000 0.850 189 L CB -0.076 41.987 42.059 0.007 0.000 1.040 189 L HN -0.018 nan 8.230 nan 0.000 0.475 190 L N 0.218 121.434 121.223 -0.012 0.000 2.083 190 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 190 L C 2.815 179.668 176.870 -0.027 0.000 1.083 190 L CA 1.975 56.800 54.840 -0.026 0.000 0.752 190 L CB -0.916 41.129 42.059 -0.024 0.000 0.899 190 L HN 0.444 nan 8.230 nan 0.000 0.433 191 T N -3.287 111.258 114.554 -0.015 0.000 2.788 191 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 191 T C 1.733 176.428 174.700 -0.009 0.000 1.044 191 T CA 1.093 63.186 62.100 -0.011 0.000 1.139 191 T CB -0.324 68.541 68.868 -0.004 0.000 0.867 191 T HN 0.392 nan 8.240 nan 0.000 0.454 192 Q N 0.966 120.763 119.800 -0.003 0.000 2.224 192 Q HA 0.108 4.447 4.340 -0.000 0.000 0.203 192 Q C 2.259 178.264 176.000 0.007 0.000 0.970 192 Q CA 1.263 57.070 55.803 0.007 0.000 0.865 192 Q CB -0.436 28.311 28.738 0.015 0.000 0.922 192 Q HN 0.861 nan 8.270 nan 0.000 0.445 193 I N -3.686 116.871 120.570 -0.023 0.000 3.875 193 I HA 0.373 4.543 4.170 -0.000 0.000 0.329 193 I C 0.732 176.781 176.117 -0.113 0.000 1.295 193 I CA 0.007 61.265 61.300 -0.070 0.000 1.129 193 I CB -0.281 37.623 38.000 -0.160 0.000 1.008 193 I HN 0.057 nan 8.210 nan 0.000 0.413 197 L N 1.789 123.030 121.223 0.030 0.000 2.295 197 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 197 L C -0.591 176.336 176.870 0.095 0.000 1.035 197 L CA -0.787 54.100 54.840 0.079 0.000 0.806 197 L CB 1.302 43.435 42.059 0.124 0.000 1.214 197 L HN 0.711 nan 8.230 nan 0.000 0.426 198 N N 3.530 122.302 118.700 0.119 0.000 2.295 198 N HA 0.753 5.492 4.740 -0.000 0.000 0.293 198 N C -1.151 174.472 175.510 0.188 0.000 1.040 198 N CA -0.446 52.638 53.050 0.057 0.000 0.840 198 N CB 2.059 40.549 38.487 0.005 0.000 1.468 198 N HN 0.403 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 57.977 58.000 -0.038 0.000 1.383 199 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574