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 2nnp_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.302 177.300 0.003 0.000 1.155 101 P CA 0.000 63.112 63.100 0.020 0.000 0.800 101 P CB 0.000 31.715 31.700 0.025 0.000 0.726 102 Q N 0.780 120.588 119.800 0.013 0.000 2.325 102 Q HA 0.667 5.007 4.340 0.001 0.000 0.262 102 Q C -1.010 175.000 176.000 0.018 0.000 0.968 102 Q CA -0.582 55.229 55.803 0.013 0.000 0.877 102 Q CB 0.800 29.551 28.738 0.022 0.000 1.253 102 Q HN 0.379 nan 8.270 nan 0.000 0.448 103 I N 4.119 124.693 120.570 0.007 0.000 2.389 103 I HA 0.278 4.449 4.170 0.001 0.000 0.288 103 I C 0.480 176.593 176.117 -0.005 0.000 0.999 103 I CA -0.758 60.546 61.300 0.008 0.000 1.129 103 I CB 1.749 39.746 38.000 -0.006 0.000 1.288 103 I HN 0.700 nan 8.210 nan 0.000 0.444 104 T N 3.469 118.033 114.554 0.015 0.000 2.788 104 T HA 0.507 4.858 4.350 0.001 0.000 0.280 104 T C 0.404 175.032 174.700 -0.120 0.000 0.984 104 T CA -0.524 61.552 62.100 -0.041 0.000 0.972 104 T CB 1.403 70.322 68.868 0.084 0.000 1.039 104 T HN 0.507 nan 8.240 nan 0.000 0.530 105 L N -0.592 120.418 121.223 -0.354 0.000 3.122 105 L HA 0.338 4.679 4.340 0.001 0.000 0.274 105 L C 1.015 177.684 176.870 -0.335 0.000 1.222 105 L CA -0.558 54.098 54.840 -0.306 0.000 1.028 105 L CB -0.037 41.837 42.059 -0.309 0.000 1.386 105 L HN 0.764 nan 8.230 nan 0.000 0.578 106 W N 1.015 122.310 121.300 -0.009 0.000 2.425 106 W HA -0.030 4.631 4.660 0.002 0.000 0.277 106 W C 1.025 177.539 176.519 -0.009 0.000 1.231 106 W CA 0.283 57.623 57.345 -0.009 0.000 1.248 106 W CB 0.051 29.507 29.460 -0.006 0.000 1.117 106 W HN -0.024 nan 8.180 nan 0.000 0.568 107 K N 0.018 120.529 120.400 0.186 0.000 2.295 107 K HA 0.414 4.734 4.320 0.001 0.000 0.239 107 K C -0.017 176.606 176.600 0.038 0.000 0.991 107 K CA -1.128 55.220 56.287 0.102 0.000 0.845 107 K CB 1.511 34.070 32.500 0.099 0.000 1.197 107 K HN -0.326 nan 8.250 nan 0.000 0.441 108 R N 2.010 122.523 120.500 0.023 0.000 2.585 108 R HA 0.023 4.364 4.340 0.001 0.000 0.275 108 R C -1.988 174.313 176.300 0.001 0.000 1.018 108 R CA -1.016 55.085 56.100 0.001 0.000 1.072 108 R CB -0.055 30.244 30.300 -0.000 0.000 0.953 108 R HN 0.297 nan 8.270 nan 0.000 0.419 109 P HA 0.080 nan 4.420 nan 0.000 0.231 109 P C -0.753 176.542 177.300 -0.008 0.000 1.811 109 P CA 0.162 63.256 63.100 -0.010 0.000 1.051 109 P CB 0.111 31.796 31.700 -0.024 0.000 1.951 110 L N 2.841 124.063 121.223 -0.000 0.000 2.292 110 L HA 0.491 4.832 4.340 0.001 0.000 0.284 110 L C 0.891 177.763 176.870 0.003 0.000 1.065 110 L CA -0.782 54.058 54.840 -0.000 0.000 0.806 110 L CB 1.556 43.617 42.059 0.002 0.000 1.175 110 L HN 0.103 nan 8.230 nan 0.000 0.431 111 V N -0.718 119.197 119.914 0.002 0.000 3.141 111 V HA 0.616 4.737 4.120 0.001 0.000 0.312 111 V C -0.113 175.985 176.094 0.006 0.000 1.157 111 V CA -0.662 61.642 62.300 0.007 0.000 1.041 111 V CB 1.933 33.761 31.823 0.009 0.000 1.071 111 V HN 0.628 nan 8.190 nan 0.000 0.441 112 T N 3.921 118.482 114.554 0.011 0.000 2.856 112 T HA 0.671 5.022 4.350 0.001 0.000 0.292 112 T C 0.021 174.727 174.700 0.010 0.000 0.980 112 T CA 0.104 62.209 62.100 0.008 0.000 1.091 112 T CB 0.566 69.439 68.868 0.008 0.000 0.936 112 T HN 0.938 nan 8.240 nan 0.000 0.503 113 I N -0.285 120.287 120.570 0.003 0.000 2.910 113 I HA 0.774 4.945 4.170 0.001 0.000 0.310 113 I C -0.593 175.522 176.117 -0.004 0.000 1.043 113 I CA -1.285 60.017 61.300 0.002 0.000 1.053 113 I CB 2.103 40.102 38.000 -0.003 0.000 1.242 113 I HN 0.364 nan 8.210 nan 0.000 0.452 114 K N 4.827 125.225 120.400 -0.004 0.000 2.413 114 K HA 0.664 4.985 4.320 0.001 0.000 0.257 114 K C -1.827 174.763 176.600 -0.018 0.000 0.946 114 K CA -0.646 55.635 56.287 -0.011 0.000 0.823 114 K CB 1.947 34.443 32.500 -0.007 0.000 1.109 114 K HN 0.817 nan 8.250 nan 0.000 0.427 115 I N 2.886 123.438 120.570 -0.030 0.000 2.607 115 I HA 0.365 4.536 4.170 0.001 0.000 0.290 115 I C 0.409 176.493 176.117 -0.055 0.000 1.129 115 I CA 0.080 61.354 61.300 -0.044 0.000 1.042 115 I CB 1.794 39.760 38.000 -0.058 0.000 1.242 115 I HN 0.900 nan 8.210 nan 0.000 0.421 116 G N 4.446 113.211 108.800 -0.058 0.000 2.187 116 G HA2 -0.196 3.764 3.960 0.001 0.000 0.261 116 G HA3 -0.196 3.764 3.960 0.001 0.000 0.261 116 G C 1.051 175.930 174.900 -0.035 0.000 1.000 116 G CA 0.474 45.540 45.100 -0.057 0.000 0.718 116 G HN 2.051 nan 8.290 nan 0.000 0.519 117 G N -1.577 107.207 108.800 -0.026 0.000 2.179 117 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 117 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 117 G C 0.189 175.078 174.900 -0.018 0.000 0.977 117 G CA 1.464 46.553 45.100 -0.018 0.000 0.641 117 G HN 1.577 nan 8.290 nan 0.000 0.533 118 Q N -0.173 119.613 119.800 -0.024 0.000 2.309 118 Q HA 0.719 5.059 4.340 0.001 0.000 0.264 118 Q C 0.017 176.005 176.000 -0.021 0.000 1.008 118 Q CA -1.017 54.773 55.803 -0.023 0.000 0.853 118 Q CB 1.012 29.732 28.738 -0.029 0.000 1.314 118 Q HN 0.316 nan 8.270 nan 0.000 0.448 119 L N 3.440 124.653 121.223 -0.016 0.000 2.326 119 L HA 0.514 4.855 4.340 0.001 0.000 0.278 119 L C -0.246 176.615 176.870 -0.015 0.000 1.092 119 L CA -0.228 54.605 54.840 -0.013 0.000 0.810 119 L CB 0.923 42.977 42.059 -0.008 0.000 1.153 119 L HN 0.611 nan 8.230 nan 0.000 0.439 120 K N 2.011 122.402 120.400 -0.014 0.000 2.509 120 K HA 0.414 4.735 4.320 0.001 0.000 0.266 120 K C -1.238 175.356 176.600 -0.011 0.000 0.987 120 K CA -0.904 55.374 56.287 -0.016 0.000 0.868 120 K CB 2.785 35.272 32.500 -0.023 0.000 1.421 120 K HN 0.465 nan 8.250 nan 0.000 0.444 121 E N 0.840 121.034 120.200 -0.010 0.000 2.191 121 E HA 0.598 4.949 4.350 0.001 0.000 0.278 121 E C -1.586 175.008 176.600 -0.010 0.000 0.972 121 E CA -0.620 55.775 56.400 -0.007 0.000 0.804 121 E CB 1.452 31.149 29.700 -0.006 0.000 1.110 121 E HN 0.628 nan 8.360 nan 0.000 0.394 122 A N 3.790 126.605 122.820 -0.008 0.000 2.572 122 A HA 0.483 4.804 4.320 0.001 0.000 0.295 122 A C -1.808 175.769 177.584 -0.011 0.000 1.072 122 A CA -0.785 51.245 52.037 -0.011 0.000 0.691 122 A CB 1.358 20.351 19.000 -0.012 0.000 1.291 122 A HN 0.567 nan 8.150 nan 0.000 0.404 123 L N 1.618 122.833 121.223 -0.014 0.000 2.276 123 L HA 0.538 4.879 4.340 0.001 0.000 0.286 123 L C -0.722 176.137 176.870 -0.019 0.000 1.061 123 L CA -0.195 54.636 54.840 -0.016 0.000 0.807 123 L CB 0.572 42.619 42.059 -0.019 0.000 1.177 123 L HN 0.571 nan 8.230 nan 0.000 0.429 124 L N 5.069 126.279 121.223 -0.021 0.000 2.325 124 L HA 0.301 4.642 4.340 0.001 0.000 0.284 124 L C -0.486 176.368 176.870 -0.028 0.000 1.089 124 L CA -0.102 54.723 54.840 -0.025 0.000 0.836 124 L CB 0.453 42.495 42.059 -0.028 0.000 1.184 124 L HN 0.582 nan 8.230 nan 0.000 0.444 125 D N 1.792 122.176 120.400 -0.027 0.000 2.420 125 D HA 0.106 4.746 4.640 0.001 0.000 0.255 125 D C 1.165 177.449 176.300 -0.027 0.000 1.185 125 D CA -0.397 53.585 54.000 -0.029 0.000 0.904 125 D CB 1.473 42.257 40.800 -0.028 0.000 1.102 125 D HN 0.576 nan 8.370 nan 0.000 0.534 126 T N -0.199 114.338 114.554 -0.029 0.000 2.962 126 T HA -0.014 4.337 4.350 0.001 0.000 0.270 126 T C 1.752 176.437 174.700 -0.024 0.000 1.088 126 T CA 0.883 62.969 62.100 -0.024 0.000 1.127 126 T CB 0.001 68.855 68.868 -0.023 0.000 0.883 126 T HN 0.303 nan 8.240 nan 0.000 0.493 127 G N 0.810 109.592 108.800 -0.030 0.000 2.712 127 G HA2 0.460 4.421 3.960 0.001 0.000 0.212 127 G HA3 0.460 4.421 3.960 0.001 0.000 0.212 127 G C 0.533 175.416 174.900 -0.028 0.000 1.142 127 G CA 0.071 45.152 45.100 -0.031 0.000 0.789 127 G HN 0.835 nan 8.290 nan 0.000 0.535 128 A N 0.564 123.368 122.820 -0.026 0.000 2.289 128 A HA 0.513 4.834 4.320 0.001 0.000 0.298 128 A C 0.728 178.303 177.584 -0.015 0.000 1.208 128 A CA -0.432 51.590 52.037 -0.024 0.000 0.845 128 A CB 0.741 19.726 19.000 -0.024 0.000 1.125 128 A HN 0.062 nan 8.150 nan 0.000 0.517 129 D N 0.896 121.289 120.400 -0.012 0.000 2.149 129 D HA -0.030 4.611 4.640 0.001 0.000 0.201 129 D C 0.004 176.305 176.300 0.003 0.000 0.972 129 D CA 1.488 55.486 54.000 -0.002 0.000 0.835 129 D CB 0.230 41.032 40.800 0.002 0.000 0.966 129 D HN 0.624 nan 8.370 nan 0.000 0.476 130 D N -0.612 119.789 120.400 0.001 0.000 2.450 130 D HA 0.284 4.925 4.640 0.001 0.000 0.238 130 D C -0.428 175.874 176.300 0.004 0.000 1.020 130 D CA -0.344 53.661 54.000 0.009 0.000 1.010 130 D CB 1.760 42.569 40.800 0.016 0.000 1.342 130 D HN -0.269 nan 8.370 nan 0.000 0.530 131 T N 0.563 115.123 114.554 0.011 0.000 2.767 131 T HA 0.454 4.804 4.350 0.001 0.000 0.284 131 T C -0.225 174.480 174.700 0.009 0.000 0.973 131 T CA -0.501 61.602 62.100 0.006 0.000 0.996 131 T CB 1.019 69.892 68.868 0.009 0.000 0.927 131 T HN 0.035 nan 8.240 nan 0.000 0.456 132 V N 5.489 125.402 119.914 -0.002 0.000 2.483 132 V HA 0.493 4.613 4.120 0.001 0.000 0.297 132 V C -0.581 175.505 176.094 -0.014 0.000 1.027 132 V CA -0.938 61.360 62.300 -0.004 0.000 0.855 132 V CB 1.500 33.317 31.823 -0.010 0.000 0.995 132 V HN 0.719 nan 8.190 nan 0.000 0.424 133 I N 3.703 124.262 120.570 -0.018 0.000 2.493 133 I HA 0.408 4.578 4.170 0.001 0.000 0.298 133 I C 0.690 176.785 176.117 -0.036 0.000 0.998 133 I CA -0.727 60.554 61.300 -0.032 0.000 1.137 133 I CB 1.976 39.947 38.000 -0.048 0.000 1.310 133 I HN 0.870 nan 8.210 nan 0.000 0.445 134 E N 4.649 124.826 120.200 -0.037 0.000 2.438 134 E HA 0.028 4.379 4.350 0.001 0.000 0.261 134 E C -0.581 175.989 176.600 -0.050 0.000 1.103 134 E CA -0.417 55.960 56.400 -0.038 0.000 0.959 134 E CB 0.447 30.127 29.700 -0.033 0.000 0.958 134 E HN 0.460 nan 8.360 nan 0.000 0.447 135 E N 1.599 121.770 120.200 -0.049 0.000 2.529 135 E HA 0.036 4.387 4.350 0.001 0.000 0.259 135 E C -0.018 176.546 176.600 -0.061 0.000 0.966 135 E CA 0.739 57.103 56.400 -0.060 0.000 0.937 135 E CB 0.193 29.861 29.700 -0.054 0.000 0.923 135 E HN 0.454 nan 8.360 nan 0.000 0.468 136 M N -0.926 118.627 119.600 -0.077 0.000 2.643 136 M HA 0.384 4.865 4.480 0.001 0.000 0.276 136 M C -1.170 175.079 176.300 -0.085 0.000 1.200 136 M CA -0.955 54.299 55.300 -0.076 0.000 0.863 136 M CB 1.767 34.314 32.600 -0.088 0.000 1.711 136 M HN 0.059 nan 8.290 nan 0.000 0.492 137 S N 2.081 117.745 115.700 -0.060 0.000 2.510 137 S HA 0.621 5.091 4.470 0.001 0.000 0.279 137 S C -0.783 173.765 174.600 -0.086 0.000 1.284 137 S CA -0.573 57.602 58.200 -0.042 0.000 1.059 137 S CB 0.579 63.772 63.200 -0.012 0.000 0.901 137 S HN 0.539 nan 8.310 nan 0.000 0.491 138 L N 5.532 126.687 121.223 -0.114 0.000 2.409 138 L HA 0.567 4.907 4.340 0.001 0.000 0.272 138 L C -2.765 174.055 176.870 -0.082 0.000 0.980 138 L CA -1.996 52.709 54.840 -0.224 0.000 0.826 138 L CB 1.300 42.988 42.059 -0.618 0.000 1.268 138 L HN 0.316 nan 8.230 nan 0.000 0.407 139 P HA 0.592 nan 4.420 nan 0.000 0.267 139 P C -0.417 176.966 177.300 0.139 0.000 1.209 139 P CA 0.136 63.277 63.100 0.068 0.000 0.763 139 P CB 0.648 32.370 31.700 0.037 0.000 0.816 140 G N 1.614 110.575 108.800 0.269 0.000 2.333 140 G HA2 0.138 4.099 3.960 0.001 0.000 0.330 140 G HA3 0.138 4.099 3.960 0.001 0.000 0.330 140 G C -1.328 173.791 174.900 0.365 0.000 1.465 140 G CA -1.178 44.116 45.100 0.324 0.000 0.996 140 G HN 0.400 nan 8.290 nan 0.000 0.655 141 R N 0.041 120.651 120.500 0.184 0.000 2.594 141 R HA 0.628 4.968 4.340 0.001 0.000 0.272 141 R C 0.397 176.678 176.300 -0.032 0.000 1.074 141 R CA 0.324 56.439 56.100 0.024 0.000 1.105 141 R CB 0.430 30.703 30.300 -0.046 0.000 1.008 141 R HN 0.668 nan 8.270 nan 0.000 0.472 142 W N 1.181 122.283 121.300 -0.329 0.000 3.062 142 W HA 0.552 5.212 4.660 0.001 0.000 0.336 142 W C -1.433 174.915 176.519 -0.285 0.000 1.224 142 W CA -1.102 55.910 57.345 -0.554 0.000 1.159 142 W CB 0.750 29.545 29.460 -1.109 0.000 1.454 142 W HN 0.492 nan 8.180 nan 0.000 0.569 143 K N 0.751 121.204 120.400 0.087 0.000 2.477 143 K HA 0.633 4.953 4.320 0.001 0.000 0.255 143 K C -3.045 173.717 176.600 0.270 0.000 0.952 143 K CA -1.972 54.330 56.287 0.024 0.000 0.826 143 K CB 2.503 34.979 32.500 -0.040 0.000 1.331 143 K HN -0.076 nan 8.250 nan 0.000 0.437 144 P HA 0.190 nan 4.420 nan 0.000 0.279 144 P C -1.129 176.252 177.300 0.135 0.000 1.239 144 P CA -0.371 62.885 63.100 0.260 0.000 0.789 144 P CB 0.920 32.759 31.700 0.231 0.000 0.933 145 K N 2.357 122.828 120.400 0.117 0.000 2.509 145 K HA 0.559 4.880 4.320 0.001 0.000 0.266 145 K C -1.274 175.382 176.600 0.092 0.000 0.987 145 K CA -0.748 55.592 56.287 0.089 0.000 0.868 145 K CB 1.821 34.372 32.500 0.085 0.000 1.421 145 K HN 0.411 nan 8.250 nan 0.000 0.444 146 M N 2.383 122.046 119.600 0.105 0.000 2.528 146 M HA 0.468 4.948 4.480 0.001 0.000 0.321 146 M C -0.909 175.516 176.300 0.208 0.000 1.153 146 M CA -1.075 54.319 55.300 0.157 0.000 0.951 146 M CB 1.653 34.348 32.600 0.159 0.000 1.705 146 M HN 0.625 nan 8.290 nan 0.000 0.451 147 I N 0.385 121.084 120.570 0.216 0.000 2.894 147 I HA 0.777 4.948 4.170 0.001 0.000 0.302 147 I C -0.810 175.250 176.117 -0.095 0.000 1.188 147 I CA -0.165 61.209 61.300 0.122 0.000 1.014 147 I CB 2.524 40.545 38.000 0.036 0.000 1.242 147 I HN 0.665 nan 8.210 nan 0.000 0.430 148 G N 2.862 111.395 108.800 -0.446 0.000 2.448 148 G HA2 0.754 4.715 3.960 0.001 0.000 0.324 148 G HA3 0.754 4.715 3.960 0.001 0.000 0.324 148 G C -0.846 173.752 174.900 -0.503 0.000 1.203 148 G CA -0.247 44.235 45.100 -1.030 0.000 0.954 148 G HN 0.987 nan 8.290 nan 0.000 0.480 149 G N -0.300 108.253 108.800 -0.412 0.000 3.135 149 G HA2 0.530 4.491 3.960 0.001 0.000 0.278 149 G HA3 0.530 4.491 3.960 0.001 0.000 0.278 149 G C -0.701 174.087 174.900 -0.186 0.000 1.302 149 G CA -0.973 43.993 45.100 -0.223 0.000 0.880 149 G HN 0.726 nan 8.290 nan 0.000 0.574 150 I N 0.909 121.410 120.570 -0.115 0.000 2.710 150 I HA 0.309 4.479 4.170 0.001 0.000 0.286 150 I C 1.529 177.603 176.117 -0.072 0.000 1.181 150 I CA 2.123 63.375 61.300 -0.080 0.000 1.430 150 I CB 0.922 38.888 38.000 -0.057 0.000 1.367 150 I HN 1.125 nan 8.210 nan 0.000 0.577 151 G N 3.902 112.671 108.800 -0.051 0.000 2.527 151 G HA2 -0.093 3.867 3.960 0.001 0.000 0.218 151 G HA3 -0.093 3.867 3.960 0.001 0.000 0.218 151 G C 0.473 175.355 174.900 -0.030 0.000 1.177 151 G CA -0.208 44.871 45.100 -0.034 0.000 0.695 151 G HN 1.629 nan 8.290 nan 0.000 0.517 152 G N -1.232 107.515 108.800 -0.088 0.000 2.302 152 G HA2 0.478 4.439 3.960 0.001 0.000 0.276 152 G HA3 0.478 4.439 3.960 0.001 0.000 0.276 152 G C -0.984 173.799 174.900 -0.194 0.000 1.316 152 G CA -0.161 44.905 45.100 -0.056 0.000 0.988 152 G HN 0.998 nan 8.290 nan 0.000 0.479 153 F N 0.986 120.937 119.950 0.002 0.000 2.399 153 F HA 0.758 5.285 4.527 0.000 0.000 0.334 153 F C 1.101 176.903 175.800 0.003 0.000 1.097 153 F CA -0.258 57.744 58.000 0.003 0.000 1.076 153 F CB 1.607 40.610 39.000 0.005 0.000 1.162 153 F HN 0.590 nan 8.300 nan 0.000 0.495 154 I N -0.788 119.864 120.570 0.138 0.000 2.892 154 I HA 0.582 4.752 4.170 0.001 0.000 0.306 154 I C -1.257 174.921 176.117 0.102 0.000 1.078 154 I CA -1.285 60.070 61.300 0.092 0.000 1.032 154 I CB 2.133 40.152 38.000 0.032 0.000 1.229 154 I HN 0.379 nan 8.210 nan 0.000 0.435 155 K N 3.202 123.644 120.400 0.070 0.000 2.249 155 K HA 0.586 4.906 4.320 0.001 0.000 0.280 155 K C -0.550 176.068 176.600 0.030 0.000 1.033 155 K CA -0.588 55.734 56.287 0.058 0.000 0.946 155 K CB 1.694 34.223 32.500 0.047 0.000 1.005 155 K HN 0.580 nan 8.250 nan 0.000 0.469 156 V N -0.379 119.555 119.914 0.035 0.000 3.130 156 V HA 0.553 4.674 4.120 0.001 0.000 0.310 156 V C -0.839 175.250 176.094 -0.009 0.000 1.158 156 V CA -1.396 60.907 62.300 0.005 0.000 1.029 156 V CB 1.933 33.772 31.823 0.028 0.000 1.057 156 V HN 0.675 nan 8.190 nan 0.000 0.436 157 R N 1.660 122.112 120.500 -0.081 0.000 2.255 157 R HA 0.463 4.804 4.340 0.001 0.000 0.326 157 R C -0.557 175.757 176.300 0.025 0.000 0.986 157 R CA -0.381 55.634 56.100 -0.142 0.000 0.847 157 R CB 1.609 31.519 30.300 -0.649 0.000 1.111 157 R HN 0.883 nan 8.270 nan 0.000 0.452 158 Q N 3.494 123.341 119.800 0.079 0.000 2.296 158 Q HA 0.177 4.518 4.340 0.001 0.000 0.257 158 Q C -1.411 174.616 176.000 0.044 0.000 0.942 158 Q CA -0.419 55.444 55.803 0.099 0.000 0.939 158 Q CB 0.696 29.489 28.738 0.090 0.000 1.198 158 Q HN 0.509 nan 8.270 nan 0.000 0.429 159 Y N 2.702 123.072 120.300 0.117 0.000 2.328 159 Y HA 0.285 4.835 4.550 0.001 0.000 0.337 159 Y C -0.339 175.607 175.900 0.076 0.000 0.966 159 Y CA -0.868 57.302 58.100 0.118 0.000 1.136 159 Y CB 1.407 39.922 38.460 0.091 0.000 1.170 159 Y HN 0.606 nan 8.280 nan 0.000 0.470 160 D N 1.932 122.447 120.400 0.193 0.000 2.253 160 D HA 0.133 4.773 4.640 0.001 0.000 0.249 160 D C -0.027 176.344 176.300 0.119 0.000 1.049 160 D CA -0.299 53.776 54.000 0.126 0.000 0.929 160 D CB 1.181 42.029 40.800 0.080 0.000 1.176 160 D HN 0.604 nan 8.370 nan 0.000 0.437 161 Q N 0.201 120.052 119.800 0.084 0.000 2.451 161 Q HA -0.174 4.167 4.340 0.001 0.000 0.305 161 Q C -0.941 175.098 176.000 0.065 0.000 1.345 161 Q CA 0.228 56.070 55.803 0.064 0.000 0.854 161 Q CB -0.614 28.157 28.738 0.055 0.000 1.162 161 Q HN 0.350 nan 8.270 nan 0.000 0.440 162 I N 1.622 122.231 120.570 0.065 0.000 2.365 162 I HA 0.257 4.428 4.170 0.001 0.000 0.291 162 I C 1.001 177.132 176.117 0.023 0.000 1.004 162 I CA -0.440 60.885 61.300 0.043 0.000 1.311 162 I CB 0.975 38.992 38.000 0.027 0.000 1.401 162 I HN 0.224 nan 8.210 nan 0.000 0.491 163 I N 7.059 127.638 120.570 0.014 0.000 2.533 163 I HA 0.223 4.394 4.170 0.001 0.000 0.284 163 I C 0.127 176.244 176.117 0.001 0.000 1.109 163 I CA 0.256 61.562 61.300 0.010 0.000 1.412 163 I CB 0.689 38.694 38.000 0.008 0.000 1.396 163 I HN 0.450 nan 8.210 nan 0.000 0.543 164 I N 6.147 126.720 120.570 0.006 0.000 2.607 164 I HA 0.333 4.504 4.170 0.001 0.000 0.290 164 I C -0.898 175.227 176.117 0.013 0.000 1.129 164 I CA -0.427 60.874 61.300 0.002 0.000 1.042 164 I CB 2.086 40.086 38.000 -0.001 0.000 1.242 164 I HN 0.591 nan 8.210 nan 0.000 0.421 165 E N 7.364 127.572 120.200 0.013 0.000 2.156 165 E HA 0.541 4.892 4.350 0.001 0.000 0.279 165 E C -1.388 175.233 176.600 0.034 0.000 0.965 165 E CA -0.601 55.814 56.400 0.026 0.000 0.789 165 E CB 1.380 31.088 29.700 0.014 0.000 1.098 165 E HN 0.537 nan 8.360 nan 0.000 0.397 166 I N 4.064 124.671 120.570 0.062 0.000 2.390 166 I HA 0.334 4.505 4.170 0.001 0.000 0.283 166 I C 0.275 176.452 176.117 0.099 0.000 1.016 166 I CA -0.491 60.843 61.300 0.057 0.000 1.151 166 I CB 1.643 39.665 38.000 0.036 0.000 1.293 166 I HN 0.806 nan 8.210 nan 0.000 0.458 167 A N 4.798 127.664 122.820 0.077 0.000 2.783 167 A HA -0.121 4.199 4.320 0.001 0.000 0.292 167 A C 1.484 179.174 177.584 0.177 0.000 1.495 167 A CA 1.001 53.100 52.037 0.104 0.000 0.787 167 A CB -1.866 17.186 19.000 0.088 0.000 1.017 167 A HN 1.825 nan 8.150 nan 0.000 0.516 168 G N -2.499 106.362 108.800 0.103 0.000 2.179 168 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 168 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 168 G C -0.065 174.790 174.900 -0.074 0.000 0.977 168 G CA 0.691 45.803 45.100 0.019 0.000 0.641 168 G HN 1.546 nan 8.290 nan 0.000 0.533 169 H N 0.384 119.454 119.070 0.000 0.000 2.457 169 H HA 0.377 4.934 4.556 0.001 0.000 0.335 169 H C 0.049 175.377 175.328 0.000 0.000 1.115 169 H CA -0.554 55.495 56.048 0.001 0.000 1.219 169 H CB 1.323 31.086 29.762 0.001 0.000 1.471 169 H HN 0.068 nan 8.280 nan 0.000 0.491 170 K N 1.649 122.098 120.400 0.081 0.000 2.205 170 K HA 0.544 4.865 4.320 0.001 0.000 0.279 170 K C -0.569 176.064 176.600 0.056 0.000 1.027 170 K CA -0.417 55.900 56.287 0.049 0.000 0.932 170 K CB 1.375 33.889 32.500 0.022 0.000 1.032 170 K HN 0.649 nan 8.250 nan 0.000 0.466 171 A N 3.695 126.539 122.820 0.040 0.000 2.498 171 A HA 0.718 5.039 4.320 0.001 0.000 0.298 171 A C -0.947 176.652 177.584 0.026 0.000 1.075 171 A CA -0.815 51.241 52.037 0.033 0.000 0.714 171 A CB 1.029 20.047 19.000 0.030 0.000 1.299 171 A HN 0.680 nan 8.150 nan 0.000 0.407 172 I N 1.542 122.127 120.570 0.026 0.000 2.468 172 I HA 0.634 4.804 4.170 0.001 0.000 0.284 172 I C 0.422 176.557 176.117 0.030 0.000 1.038 172 I CA -0.170 61.146 61.300 0.026 0.000 1.083 172 I CB 1.779 39.794 38.000 0.025 0.000 1.223 172 I HN 0.940 nan 8.210 nan 0.000 0.443 173 G N 3.379 112.200 108.800 0.035 0.000 2.494 173 G HA2 0.368 4.328 3.960 0.001 0.000 0.308 173 G HA3 0.368 4.328 3.960 0.001 0.000 0.308 173 G C -1.246 173.686 174.900 0.054 0.000 1.263 173 G CA -0.407 44.717 45.100 0.040 0.000 0.840 173 G HN 0.263 nan 8.290 nan 0.000 0.479 174 T N 0.415 115.003 114.554 0.056 0.000 2.832 174 T HA 0.528 4.879 4.350 0.001 0.000 0.296 174 T C -0.291 174.453 174.700 0.074 0.000 0.968 174 T CA 0.005 62.151 62.100 0.077 0.000 1.107 174 T CB 1.334 70.243 68.868 0.068 0.000 0.916 174 T HN 0.487 nan 8.240 nan 0.000 0.517 175 V N 5.072 125.050 119.914 0.106 0.000 2.540 175 V HA 0.429 4.550 4.120 0.001 0.000 0.302 175 V C -0.285 175.895 176.094 0.143 0.000 1.035 175 V CA -0.903 61.449 62.300 0.086 0.000 0.873 175 V CB 1.680 33.525 31.823 0.036 0.000 0.992 175 V HN 0.716 nan 8.190 nan 0.000 0.428 176 L N 5.224 126.505 121.223 0.095 0.000 2.275 176 L HA 0.625 4.966 4.340 0.001 0.000 0.288 176 L C -0.558 176.353 176.870 0.068 0.000 1.046 176 L CA -0.695 54.204 54.840 0.098 0.000 0.805 176 L CB 1.627 43.722 42.059 0.060 0.000 1.193 176 L HN 0.327 nan 8.230 nan 0.000 0.426 177 V N 2.678 122.642 119.914 0.083 0.000 2.417 177 V HA 0.912 5.032 4.120 0.001 0.000 0.291 177 V C 0.469 176.547 176.094 -0.026 0.000 1.024 177 V CA -0.151 62.159 62.300 0.016 0.000 0.861 177 V CB 1.187 33.026 31.823 0.026 0.000 0.985 177 V HN 1.005 nan 8.190 nan 0.000 0.436 178 G N 5.537 114.316 108.800 -0.034 0.000 2.427 178 G HA2 0.468 4.429 3.960 0.001 0.000 0.306 178 G HA3 0.468 4.429 3.960 0.001 0.000 0.306 178 G C -3.370 171.511 174.900 -0.032 0.000 1.280 178 G CA -0.726 44.349 45.100 -0.040 0.000 0.837 178 G HN 0.409 nan 8.290 nan 0.000 0.482 179 P HA 0.326 nan 4.420 nan 0.000 0.269 179 P C -0.536 176.751 177.300 -0.021 0.000 1.252 179 P CA 0.670 63.757 63.100 -0.022 0.000 0.780 179 P CB 1.038 32.729 31.700 -0.015 0.000 0.829 180 T N 3.940 118.481 114.554 -0.022 0.000 2.982 180 T HA 0.421 4.771 4.350 0.001 0.000 0.321 180 T C -2.201 172.486 174.700 -0.021 0.000 1.229 180 T CA -1.957 60.129 62.100 -0.023 0.000 1.044 180 T CB 1.819 70.672 68.868 -0.025 0.000 1.184 180 T HN 0.052 nan 8.240 nan 0.000 0.477 181 P HA 0.165 nan 4.420 nan 0.000 0.233 181 P C -0.070 177.219 177.300 -0.017 0.000 1.167 181 P CA 0.295 63.385 63.100 -0.017 0.000 0.770 181 P CB 0.254 31.944 31.700 -0.016 0.000 0.837 182 V N 0.634 120.536 119.914 -0.020 0.000 2.733 182 V HA 0.249 4.369 4.120 0.001 0.000 0.306 182 V C -0.371 175.710 176.094 -0.021 0.000 1.084 182 V CA -0.977 61.311 62.300 -0.019 0.000 0.905 182 V CB 2.003 33.814 31.823 -0.019 0.000 1.010 182 V HN -0.099 nan 8.190 nan 0.000 0.424 183 N N 2.584 121.272 118.700 -0.020 0.000 2.442 183 N HA 0.390 5.131 4.740 0.001 0.000 0.265 183 N C -0.634 174.864 175.510 -0.019 0.000 1.138 183 N CA -0.013 53.024 53.050 -0.021 0.000 0.956 183 N CB 1.872 40.346 38.487 -0.022 0.000 1.067 183 N HN 0.444 nan 8.380 nan 0.000 0.474 184 V N 3.981 123.883 119.914 -0.019 0.000 2.409 184 V HA 0.338 4.458 4.120 0.001 0.000 0.291 184 V C 0.083 176.168 176.094 -0.015 0.000 1.020 184 V CA -0.821 61.467 62.300 -0.019 0.000 0.848 184 V CB 1.687 33.497 31.823 -0.022 0.000 0.990 184 V HN 0.417 nan 8.190 nan 0.000 0.430 185 I N 4.855 125.416 120.570 -0.015 0.000 2.297 185 I HA 0.486 4.656 4.170 0.001 0.000 0.291 185 I C 0.915 177.024 176.117 -0.013 0.000 1.033 185 I CA 0.314 61.607 61.300 -0.012 0.000 1.253 185 I CB 0.766 38.758 38.000 -0.012 0.000 1.396 185 I HN 0.689 nan 8.210 nan 0.000 0.476 186 G N 5.776 114.570 108.800 -0.009 0.000 2.642 186 G HA2 0.409 4.370 3.960 0.001 0.000 0.291 186 G HA3 0.409 4.370 3.960 0.001 0.000 0.291 186 G C 0.839 175.735 174.900 -0.006 0.000 1.345 186 G CA -0.541 44.554 45.100 -0.009 0.000 1.043 186 G HN 0.547 nan 8.290 nan 0.000 0.528 187 R N 0.148 120.645 120.500 -0.005 0.000 2.152 187 R HA -0.115 4.226 4.340 0.001 0.000 0.232 187 R C 2.350 178.651 176.300 0.001 0.000 1.117 187 R CA 1.300 57.398 56.100 -0.004 0.000 0.981 187 R CB -0.138 30.161 30.300 -0.002 0.000 0.870 187 R HN 0.689 nan 8.270 nan 0.000 0.451 188 N N 1.261 119.964 118.700 0.006 0.000 2.205 188 N HA -0.192 4.549 4.740 0.001 0.000 0.186 188 N C 1.499 177.015 175.510 0.011 0.000 1.015 188 N CA 1.433 54.490 53.050 0.011 0.000 0.862 188 N CB -0.203 38.295 38.487 0.017 0.000 0.986 188 N HN 0.304 nan 8.380 nan 0.000 0.429 189 L N -0.265 120.962 121.223 0.008 0.000 2.425 189 L HA 0.216 4.556 4.340 0.001 0.000 0.215 189 L C 2.448 179.318 176.870 -0.000 0.000 1.065 189 L CA 0.003 54.847 54.840 0.008 0.000 0.842 189 L CB -0.184 41.880 42.059 0.008 0.000 1.033 189 L HN -0.027 nan 8.230 nan 0.000 0.474 190 L N 0.329 121.548 121.223 -0.008 0.000 2.079 190 L HA -0.197 4.143 4.340 0.001 0.000 0.210 190 L C 2.836 179.696 176.870 -0.017 0.000 1.081 190 L CA 2.005 56.833 54.840 -0.019 0.000 0.752 190 L CB -1.012 41.034 42.059 -0.021 0.000 0.896 190 L HN 0.455 nan 8.230 nan 0.000 0.433 191 T N -3.416 111.134 114.554 -0.007 0.000 2.788 191 T HA -0.235 4.116 4.350 0.001 0.000 0.268 191 T C 1.756 176.457 174.700 0.002 0.000 1.044 191 T CA 1.024 63.122 62.100 -0.003 0.000 1.139 191 T CB -0.306 68.564 68.868 0.002 0.000 0.867 191 T HN 0.388 nan 8.240 nan 0.000 0.454 192 Q N 0.918 120.722 119.800 0.007 0.000 2.224 192 Q HA 0.075 4.416 4.340 0.001 0.000 0.203 192 Q C 2.335 178.348 176.000 0.022 0.000 0.970 192 Q CA 1.343 57.155 55.803 0.016 0.000 0.865 192 Q CB -0.411 28.340 28.738 0.021 0.000 0.922 192 Q HN 0.857 nan 8.270 nan 0.000 0.445 193 I N -4.263 116.312 120.570 0.007 0.000 3.875 193 I HA 0.361 4.532 4.170 0.001 0.000 0.329 193 I C 0.829 176.922 176.117 -0.040 0.000 1.295 193 I CA 0.517 61.816 61.300 -0.001 0.000 1.129 193 I CB 0.102 38.071 38.000 -0.051 0.000 1.008 193 I HN 0.132 nan 8.210 nan 0.000 0.413 194 G N 1.738 110.525 108.800 -0.022 0.000 2.147 194 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 194 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 194 G C 0.355 175.230 174.900 -0.042 0.000 1.005 194 G CA 0.016 45.103 45.100 -0.022 0.000 0.713 194 G HN 0.938 nan 8.290 nan 0.000 0.515 195 A N 0.134 122.923 122.820 -0.052 0.000 2.425 195 A HA 0.800 5.121 4.320 0.001 0.000 0.249 195 A C 0.820 178.387 177.584 -0.028 0.000 1.084 195 A CA 1.164 53.169 52.037 -0.053 0.000 0.781 195 A CB 0.476 19.442 19.000 -0.058 0.000 1.019 195 A HN 1.872 nan 8.150 nan 0.000 0.490 196 T N -0.164 114.376 114.554 -0.022 0.000 2.906 196 T HA 0.599 4.950 4.350 0.001 0.000 0.295 196 T C -0.742 173.961 174.700 0.004 0.000 1.075 196 T CA -0.736 61.359 62.100 -0.008 0.000 1.005 196 T CB 1.072 69.935 68.868 -0.009 0.000 1.136 196 T HN 0.615 nan 8.240 nan 0.000 0.498 197 L N 2.064 123.303 121.223 0.026 0.000 2.307 197 L HA 0.611 4.951 4.340 0.001 0.000 0.282 197 L C -0.600 176.324 176.870 0.090 0.000 1.051 197 L CA -0.301 54.576 54.840 0.061 0.000 0.804 197 L CB 0.853 42.956 42.059 0.073 0.000 1.197 197 L HN 0.752 nan 8.230 nan 0.000 0.431 198 N N 4.609 123.377 118.700 0.114 0.000 2.235 198 N HA 0.646 5.387 4.740 0.001 0.000 0.293 198 N C -1.385 174.250 175.510 0.209 0.000 1.083 198 N CA -0.184 52.911 53.050 0.076 0.000 0.801 198 N CB 2.453 40.949 38.487 0.015 0.000 1.559 198 N HN 0.491 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.935 119.950 -0.026 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 199 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574