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 1fff_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD 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 0.000 177.302 177.300 0.004 0.000 1.155 101 P CA 0.000 63.111 63.100 0.019 0.000 0.800 101 P CB 0.000 31.715 31.700 0.025 0.000 0.726 102 Q N 0.733 120.542 119.800 0.016 0.000 2.314 102 Q HA 0.647 4.987 4.340 0.001 0.000 0.259 102 Q C -0.985 175.029 176.000 0.023 0.000 0.951 102 Q CA -0.583 55.230 55.803 0.017 0.000 0.909 102 Q CB 0.799 29.553 28.738 0.028 0.000 1.236 102 Q HN 0.360 nan 8.270 nan 0.000 0.444 103 I N 4.284 124.862 120.570 0.014 0.000 2.355 103 I HA 0.255 4.425 4.170 0.001 0.000 0.288 103 I C 0.464 176.588 176.117 0.013 0.000 0.999 103 I CA -0.716 60.594 61.300 0.017 0.000 1.163 103 I CB 1.713 39.712 38.000 -0.001 0.000 1.316 103 I HN 0.709 nan 8.210 nan 0.000 0.454 104 T N 3.610 118.190 114.554 0.044 0.000 2.788 104 T HA 0.449 4.800 4.350 0.001 0.000 0.280 104 T C 0.507 175.165 174.700 -0.070 0.000 0.984 104 T CA -0.542 61.565 62.100 0.013 0.000 0.972 104 T CB 1.244 70.222 68.868 0.183 0.000 1.039 104 T HN 0.480 nan 8.240 nan 0.000 0.530 105 L N -0.545 120.511 121.223 -0.279 0.000 3.066 105 L HA 0.330 4.671 4.340 0.001 0.000 0.265 105 L C 1.075 177.768 176.870 -0.295 0.000 1.232 105 L CA -0.567 54.112 54.840 -0.268 0.000 1.031 105 L CB -0.226 41.667 42.059 -0.276 0.000 1.379 105 L HN 0.750 nan 8.230 nan 0.000 0.563 106 W N 0.972 122.266 121.300 -0.010 0.000 2.374 106 W HA -0.038 4.623 4.660 0.002 0.000 0.288 106 W C 1.089 177.602 176.519 -0.011 0.000 1.218 106 W CA 0.470 57.809 57.345 -0.010 0.000 1.245 106 W CB 0.054 29.509 29.460 -0.007 0.000 1.126 106 W HN -0.026 nan 8.180 nan 0.000 0.545 107 K N 0.100 120.595 120.400 0.158 0.000 2.350 107 K HA 0.398 4.719 4.320 0.001 0.000 0.241 107 K C -0.087 176.531 176.600 0.031 0.000 0.994 107 K CA -1.155 55.185 56.287 0.088 0.000 0.839 107 K CB 1.695 34.249 32.500 0.090 0.000 1.244 107 K HN -0.330 nan 8.250 nan 0.000 0.443 108 R N 2.220 122.729 120.500 0.016 0.000 2.538 108 R HA 0.020 4.360 4.340 0.001 0.000 0.282 108 R C -1.927 174.372 176.300 -0.002 0.000 1.009 108 R CA -0.984 55.114 56.100 -0.003 0.000 1.063 108 R CB -0.057 30.240 30.300 -0.004 0.000 0.945 108 R HN 0.293 nan 8.270 nan 0.000 0.414 109 P HA 0.035 nan 4.420 nan 0.000 0.235 109 P C -0.682 176.612 177.300 -0.011 0.000 1.765 109 P CA 0.270 63.362 63.100 -0.013 0.000 1.034 109 P CB 0.051 31.736 31.700 -0.026 0.000 1.984 110 L N 2.497 123.718 121.223 -0.003 0.000 2.350 110 L HA 0.489 4.830 4.340 0.001 0.000 0.275 110 L C 0.895 177.765 176.870 -0.001 0.000 1.099 110 L CA -0.731 54.107 54.840 -0.003 0.000 0.808 110 L CB 1.519 43.578 42.059 -0.000 0.000 1.149 110 L HN 0.099 nan 8.230 nan 0.000 0.442 111 V N -0.957 118.955 119.914 -0.002 0.000 3.160 111 V HA 0.619 4.739 4.120 0.001 0.000 0.310 111 V C -0.254 175.842 176.094 0.003 0.000 1.181 111 V CA -0.663 61.639 62.300 0.002 0.000 1.047 111 V CB 1.944 33.767 31.823 -0.000 0.000 1.068 111 V HN 0.631 nan 8.190 nan 0.000 0.441 112 T N 3.630 118.189 114.554 0.009 0.000 2.845 112 T HA 0.739 5.089 4.350 0.001 0.000 0.288 112 T C -0.041 174.664 174.700 0.009 0.000 0.980 112 T CA 0.034 62.138 62.100 0.007 0.000 1.071 112 T CB 0.779 69.653 68.868 0.009 0.000 0.941 112 T HN 0.972 nan 8.240 nan 0.000 0.487 113 I N -0.590 119.981 120.570 0.002 0.000 3.002 113 I HA 0.778 4.949 4.170 0.001 0.000 0.310 113 I C -0.799 175.316 176.117 -0.004 0.000 1.087 113 I CA -1.288 60.013 61.300 0.002 0.000 1.017 113 I CB 2.336 40.333 38.000 -0.005 0.000 1.226 113 I HN 0.361 nan 8.210 nan 0.000 0.443 114 K N 4.101 124.498 120.400 -0.004 0.000 2.579 114 K HA 0.629 4.949 4.320 0.001 0.000 0.250 114 K C -1.956 174.634 176.600 -0.017 0.000 0.952 114 K CA -0.570 55.711 56.287 -0.010 0.000 0.857 114 K CB 2.065 34.562 32.500 -0.005 0.000 1.123 114 K HN 0.796 nan 8.250 nan 0.000 0.433 115 I N 2.575 123.128 120.570 -0.030 0.000 2.533 115 I HA 0.382 4.552 4.170 0.001 0.000 0.290 115 I C 0.598 176.682 176.117 -0.055 0.000 1.056 115 I CA 0.173 61.445 61.300 -0.046 0.000 1.057 115 I CB 1.721 39.685 38.000 -0.059 0.000 1.240 115 I HN 0.884 nan 8.210 nan 0.000 0.423 116 G N 4.409 113.173 108.800 -0.059 0.000 2.187 116 G HA2 -0.208 3.753 3.960 0.001 0.000 0.261 116 G HA3 -0.208 3.753 3.960 0.001 0.000 0.261 116 G C 1.069 175.947 174.900 -0.035 0.000 1.000 116 G CA 0.477 45.542 45.100 -0.057 0.000 0.718 116 G HN 2.038 nan 8.290 nan 0.000 0.519 117 G N -1.565 107.219 108.800 -0.027 0.000 2.176 117 G HA2 -0.238 3.723 3.960 0.001 0.000 0.253 117 G HA3 -0.238 3.723 3.960 0.001 0.000 0.253 117 G C 0.198 175.087 174.900 -0.018 0.000 0.979 117 G CA 1.311 46.400 45.100 -0.018 0.000 0.641 117 G HN 1.482 nan 8.290 nan 0.000 0.530 118 Q N 0.285 120.070 119.800 -0.025 0.000 2.271 118 Q HA 0.684 5.025 4.340 0.001 0.000 0.258 118 Q C 0.336 176.323 176.000 -0.021 0.000 0.936 118 Q CA -0.842 54.948 55.803 -0.023 0.000 0.909 118 Q CB 0.733 29.454 28.738 -0.029 0.000 1.253 118 Q HN 0.376 nan 8.270 nan 0.000 0.440 119 L N 3.663 124.877 121.223 -0.015 0.000 2.397 119 L HA 0.429 4.770 4.340 0.001 0.000 0.271 119 L C -0.054 176.808 176.870 -0.014 0.000 1.148 119 L CA 0.127 54.960 54.840 -0.012 0.000 0.825 119 L CB 0.705 42.759 42.059 -0.008 0.000 1.117 119 L HN 0.629 nan 8.230 nan 0.000 0.456 120 K N 1.646 122.038 120.400 -0.014 0.000 2.522 120 K HA 0.383 4.704 4.320 0.001 0.000 0.275 120 K C -1.386 175.208 176.600 -0.011 0.000 1.006 120 K CA -0.892 55.386 56.287 -0.015 0.000 0.890 120 K CB 2.583 35.070 32.500 -0.022 0.000 1.475 120 K HN 0.456 nan 8.250 nan 0.000 0.441 121 E N 0.698 120.892 120.200 -0.011 0.000 2.179 121 E HA 0.623 4.974 4.350 0.001 0.000 0.275 121 E C -1.659 174.934 176.600 -0.011 0.000 0.945 121 E CA -0.624 55.771 56.400 -0.008 0.000 0.792 121 E CB 1.565 31.261 29.700 -0.007 0.000 1.125 121 E HN 0.610 nan 8.360 nan 0.000 0.397 122 A N 3.747 126.561 122.820 -0.011 0.000 2.539 122 A HA 0.536 4.857 4.320 0.001 0.000 0.296 122 A C -1.809 175.767 177.584 -0.014 0.000 1.073 122 A CA -0.759 51.270 52.037 -0.014 0.000 0.700 122 A CB 1.357 20.348 19.000 -0.015 0.000 1.296 122 A HN 0.550 nan 8.150 nan 0.000 0.405 123 L N 1.634 122.847 121.223 -0.017 0.000 2.275 123 L HA 0.518 4.859 4.340 0.001 0.000 0.288 123 L C -0.650 176.207 176.870 -0.022 0.000 1.046 123 L CA -0.283 54.546 54.840 -0.019 0.000 0.805 123 L CB 0.762 42.808 42.059 -0.021 0.000 1.193 123 L HN 0.593 nan 8.230 nan 0.000 0.426 124 L N 5.036 126.245 121.223 -0.024 0.000 2.485 124 L HA 0.213 4.553 4.340 0.001 0.000 0.279 124 L C -0.311 176.542 176.870 -0.029 0.000 1.124 124 L CA 0.046 54.869 54.840 -0.027 0.000 0.888 124 L CB 0.055 42.095 42.059 -0.032 0.000 1.217 124 L HN 0.573 nan 8.230 nan 0.000 0.464 125 D N 2.085 122.468 120.400 -0.028 0.000 2.460 125 D HA 0.106 4.747 4.640 0.001 0.000 0.232 125 D C 1.238 177.522 176.300 -0.027 0.000 1.079 125 D CA -0.365 53.618 54.000 -0.030 0.000 0.864 125 D CB 1.465 42.248 40.800 -0.030 0.000 1.048 125 D HN 0.571 nan 8.370 nan 0.000 0.523 126 T N -0.212 114.325 114.554 -0.028 0.000 3.035 126 T HA 0.021 4.371 4.350 0.001 0.000 0.268 126 T C 1.610 176.297 174.700 -0.022 0.000 1.109 126 T CA 0.563 62.650 62.100 -0.022 0.000 1.119 126 T CB 0.110 68.967 68.868 -0.019 0.000 0.900 126 T HN 0.300 nan 8.240 nan 0.000 0.503 127 G N 0.469 109.252 108.800 -0.029 0.000 3.141 127 G HA2 0.540 4.501 3.960 0.001 0.000 0.218 127 G HA3 0.540 4.501 3.960 0.001 0.000 0.218 127 G C 0.325 175.206 174.900 -0.032 0.000 1.170 127 G CA -0.013 45.068 45.100 -0.031 0.000 0.769 127 G HN 0.798 nan 8.290 nan 0.000 0.546 128 A N 0.233 123.036 122.820 -0.028 0.000 2.303 128 A HA 0.562 4.883 4.320 0.001 0.000 0.320 128 A C 0.534 178.107 177.584 -0.020 0.000 1.192 128 A CA -0.504 51.515 52.037 -0.029 0.000 0.821 128 A CB 1.082 20.064 19.000 -0.029 0.000 1.188 128 A HN 0.019 nan 8.150 nan 0.000 0.492 129 D N 0.972 121.362 120.400 -0.018 0.000 2.144 129 D HA -0.048 4.593 4.640 0.001 0.000 0.200 129 D C 0.344 176.642 176.300 -0.003 0.000 0.978 129 D CA 1.461 55.456 54.000 -0.007 0.000 0.833 129 D CB 0.204 41.002 40.800 -0.004 0.000 0.961 129 D HN 0.618 nan 8.370 nan 0.000 0.470 130 N N -0.460 118.237 118.700 -0.005 0.000 2.457 130 N HA 0.258 4.998 4.740 0.001 0.000 0.290 130 N C -0.647 174.862 175.510 -0.002 0.000 1.232 130 N CA -0.275 52.777 53.050 0.002 0.000 0.852 130 N CB 1.447 39.938 38.487 0.008 0.000 1.313 130 N HN -0.245 nan 8.380 nan 0.000 0.522 131 T N 0.823 115.380 114.554 0.005 0.000 2.744 131 T HA 0.408 4.758 4.350 0.001 0.000 0.291 131 T C -0.189 174.513 174.700 0.003 0.000 0.957 131 T CA -0.426 61.675 62.100 0.001 0.000 1.002 131 T CB 0.549 69.420 68.868 0.005 0.000 0.919 131 T HN 0.125 nan 8.240 nan 0.000 0.468 132 V N 5.621 125.530 119.914 -0.008 0.000 2.444 132 V HA 0.489 4.610 4.120 0.001 0.000 0.294 132 V C -0.441 175.642 176.094 -0.019 0.000 1.022 132 V CA -0.964 61.329 62.300 -0.011 0.000 0.850 132 V CB 1.440 33.252 31.823 -0.019 0.000 0.992 132 V HN 0.711 nan 8.190 nan 0.000 0.426 133 I N 3.681 124.239 120.570 -0.022 0.000 2.493 133 I HA 0.398 4.568 4.170 0.001 0.000 0.298 133 I C 0.756 176.850 176.117 -0.038 0.000 0.998 133 I CA -0.676 60.604 61.300 -0.033 0.000 1.137 133 I CB 1.958 39.930 38.000 -0.047 0.000 1.310 133 I HN 0.886 nan 8.210 nan 0.000 0.445 134 E N 4.784 124.961 120.200 -0.038 0.000 2.442 134 E HA -0.010 4.341 4.350 0.001 0.000 0.260 134 E C -0.493 176.078 176.600 -0.048 0.000 1.148 134 E CA -0.462 55.915 56.400 -0.039 0.000 0.976 134 E CB 0.598 30.278 29.700 -0.033 0.000 0.967 134 E HN 0.325 nan 8.360 nan 0.000 0.454 135 E N 1.482 121.653 120.200 -0.048 0.000 2.529 135 E HA 0.017 4.367 4.350 0.001 0.000 0.259 135 E C 0.116 176.682 176.600 -0.057 0.000 0.966 135 E CA 0.765 57.130 56.400 -0.057 0.000 0.937 135 E CB 0.286 29.955 29.700 -0.051 0.000 0.923 135 E HN 0.534 nan 8.360 nan 0.000 0.468 136 M N -0.757 118.801 119.600 -0.070 0.000 2.833 136 M HA 0.371 4.852 4.480 0.001 0.000 0.270 136 M C -1.061 175.192 176.300 -0.077 0.000 1.209 136 M CA -0.878 54.381 55.300 -0.068 0.000 0.826 136 M CB 1.544 34.096 32.600 -0.079 0.000 1.657 136 M HN -0.036 nan 8.290 nan 0.000 0.492 137 S N 1.659 117.323 115.700 -0.061 0.000 2.475 137 S HA 0.736 5.207 4.470 0.001 0.000 0.281 137 S C -1.039 173.505 174.600 -0.093 0.000 1.198 137 S CA -0.622 57.552 58.200 -0.044 0.000 1.063 137 S CB 0.900 64.093 63.200 -0.013 0.000 0.972 137 S HN 0.503 nan 8.310 nan 0.000 0.486 138 L N 5.693 126.834 121.223 -0.137 0.000 2.409 138 L HA 0.577 4.917 4.340 0.001 0.000 0.272 138 L C -2.682 174.123 176.870 -0.108 0.000 0.980 138 L CA -2.045 52.635 54.840 -0.268 0.000 0.826 138 L CB 1.244 42.873 42.059 -0.716 0.000 1.268 138 L HN 0.333 nan 8.230 nan 0.000 0.407 139 P HA 0.587 nan 4.420 nan 0.000 0.267 139 P C -0.339 177.049 177.300 0.147 0.000 1.205 139 P CA 0.184 63.321 63.100 0.061 0.000 0.765 139 P CB 0.641 32.357 31.700 0.027 0.000 0.828 140 G N 1.308 110.257 108.800 0.247 0.000 2.355 140 G HA2 0.025 3.986 3.960 0.001 0.000 0.619 140 G HA3 0.025 3.986 3.960 0.001 0.000 0.619 140 G C -1.389 173.731 174.900 0.366 0.000 1.337 140 G CA -1.091 44.191 45.100 0.304 0.000 0.993 140 G HN 0.667 nan 8.290 nan 0.000 0.599 141 R N 0.041 120.658 120.500 0.195 0.000 2.490 141 R HA 0.611 4.952 4.340 0.001 0.000 0.278 141 R C -0.044 176.223 176.300 -0.055 0.000 1.069 141 R CA -0.435 55.675 56.100 0.016 0.000 1.080 141 R CB 0.574 30.848 30.300 -0.043 0.000 1.030 141 R HN 0.941 nan 8.270 nan 0.000 0.491 142 W N 3.026 124.121 121.300 -0.342 0.000 3.083 142 W HA 0.445 5.105 4.660 0.001 0.000 0.333 142 W C -1.810 174.541 176.519 -0.281 0.000 1.217 142 W CA -1.116 55.898 57.345 -0.551 0.000 1.170 142 W CB 0.739 29.518 29.460 -1.135 0.000 1.437 142 W HN 0.527 nan 8.180 nan 0.000 0.557 143 K N 1.311 121.792 120.400 0.136 0.000 2.427 143 K HA 0.543 4.864 4.320 0.001 0.000 0.252 143 K C -3.019 173.754 176.600 0.287 0.000 0.931 143 K CA -1.869 54.466 56.287 0.080 0.000 0.793 143 K CB 2.574 35.068 32.500 -0.009 0.000 1.211 143 K HN -0.057 nan 8.250 nan 0.000 0.426 144 P HA 0.139 nan 4.420 nan 0.000 0.264 144 P C -1.174 176.209 177.300 0.138 0.000 1.193 144 P CA -0.087 63.174 63.100 0.269 0.000 0.763 144 P CB 0.580 32.416 31.700 0.226 0.000 0.810 145 K N 2.231 122.698 120.400 0.111 0.000 2.533 145 K HA 0.676 4.996 4.320 0.001 0.000 0.272 145 K C -1.062 175.590 176.600 0.086 0.000 0.985 145 K CA -0.507 55.831 56.287 0.086 0.000 0.876 145 K CB 1.587 34.133 32.500 0.077 0.000 1.452 145 K HN 0.345 nan 8.250 nan 0.000 0.439 146 M N 3.216 122.877 119.600 0.103 0.000 2.259 146 M HA 0.500 4.981 4.480 0.001 0.000 0.304 146 M C -0.837 175.574 176.300 0.186 0.000 1.019 146 M CA -0.734 54.656 55.300 0.150 0.000 0.922 146 M CB 1.372 34.076 32.600 0.173 0.000 1.600 146 M HN 0.652 nan 8.290 nan 0.000 0.433 147 I N -0.498 120.151 120.570 0.131 0.000 2.957 147 I HA 1.050 5.221 4.170 0.001 0.000 0.310 147 I C -0.121 175.840 176.117 -0.260 0.000 1.063 147 I CA -0.864 60.443 61.300 0.010 0.000 1.033 147 I CB 2.347 40.327 38.000 -0.034 0.000 1.230 147 I HN 0.630 nan 8.210 nan 0.000 0.447 148 G N 0.936 109.375 108.800 -0.602 0.000 2.481 148 G HA2 0.746 4.707 3.960 0.001 0.000 0.315 148 G HA3 0.746 4.707 3.960 0.001 0.000 0.315 148 G C -0.821 173.755 174.900 -0.541 0.000 1.231 148 G CA -0.567 43.834 45.100 -1.166 0.000 0.968 148 G HN 1.078 nan 8.290 nan 0.000 0.482 149 G N -0.448 108.099 108.800 -0.422 0.000 3.243 149 G HA2 0.436 4.397 3.960 0.001 0.000 0.248 149 G HA3 0.436 4.397 3.960 0.001 0.000 0.248 149 G C 0.445 175.245 174.900 -0.167 0.000 1.267 149 G CA -0.406 44.560 45.100 -0.223 0.000 0.906 149 G HN 0.536 nan 8.290 nan 0.000 0.592 150 I N 0.670 121.179 120.570 -0.102 0.000 2.394 150 I HA 0.102 4.273 4.170 0.001 0.000 0.251 150 I C 2.378 178.467 176.117 -0.047 0.000 1.136 150 I CA 2.034 63.295 61.300 -0.065 0.000 1.425 150 I CB -0.023 37.948 38.000 -0.048 0.000 1.079 150 I HN 0.466 nan 8.210 nan 0.000 0.425 151 G N -1.017 107.753 108.800 -0.050 0.000 3.020 151 G HA2 0.537 4.498 3.960 0.001 0.000 0.217 151 G HA3 0.537 4.498 3.960 0.001 0.000 0.217 151 G C 0.631 175.528 174.900 -0.004 0.000 1.144 151 G CA 0.452 45.539 45.100 -0.022 0.000 0.760 151 G HN 0.720 nan 8.290 nan 0.000 0.548 152 G N -0.941 107.838 108.800 -0.035 0.000 2.350 152 G HA2 0.290 4.250 3.960 0.001 0.000 0.282 152 G HA3 0.290 4.250 3.960 0.001 0.000 0.282 152 G C -1.610 173.246 174.900 -0.074 0.000 1.314 152 G CA -1.125 44.001 45.100 0.044 0.000 0.915 152 G HN 0.067 nan 8.290 nan 0.000 0.499 153 F N 0.822 120.772 119.950 -0.001 0.000 2.422 153 F HA 0.795 5.322 4.527 0.000 0.000 0.333 153 F C 0.986 176.786 175.800 -0.000 0.000 1.095 153 F CA -0.544 57.456 58.000 0.000 0.000 1.038 153 F CB 1.774 40.775 39.000 0.002 0.000 1.156 153 F HN 0.597 nan 8.300 nan 0.000 0.483 154 I N -0.724 119.916 120.570 0.117 0.000 2.828 154 I HA 0.582 4.753 4.170 0.001 0.000 0.302 154 I C -1.312 174.851 176.117 0.076 0.000 1.101 154 I CA -1.164 60.179 61.300 0.072 0.000 1.031 154 I CB 2.347 40.355 38.000 0.013 0.000 1.231 154 I HN 0.380 nan 8.210 nan 0.000 0.427 155 K N 3.830 124.262 120.400 0.053 0.000 2.234 155 K HA 0.615 4.936 4.320 0.001 0.000 0.282 155 K C -0.627 175.979 176.600 0.009 0.000 1.039 155 K CA -0.630 55.683 56.287 0.044 0.000 0.928 155 K CB 1.923 34.446 32.500 0.039 0.000 1.039 155 K HN 0.591 nan 8.250 nan 0.000 0.470 156 V N -0.198 119.722 119.914 0.010 0.000 3.102 156 V HA 0.555 4.675 4.120 0.001 0.000 0.312 156 V C -0.830 175.236 176.094 -0.047 0.000 1.135 156 V CA -1.357 60.928 62.300 -0.025 0.000 1.022 156 V CB 1.951 33.775 31.823 0.002 0.000 1.056 156 V HN 0.679 nan 8.190 nan 0.000 0.436 157 R N 1.886 122.304 120.500 -0.137 0.000 2.229 157 R HA 0.449 4.790 4.340 0.001 0.000 0.328 157 R C -0.554 175.726 176.300 -0.033 0.000 1.009 157 R CA -0.387 55.573 56.100 -0.234 0.000 0.864 157 R CB 1.629 31.449 30.300 -0.801 0.000 1.085 157 R HN 0.890 nan 8.270 nan 0.000 0.453 158 Q N 3.360 123.191 119.800 0.051 0.000 2.296 158 Q HA 0.161 4.502 4.340 0.001 0.000 0.257 158 Q C -1.383 174.627 176.000 0.016 0.000 0.942 158 Q CA -0.334 55.513 55.803 0.074 0.000 0.939 158 Q CB 0.640 29.425 28.738 0.079 0.000 1.198 158 Q HN 0.495 nan 8.270 nan 0.000 0.429 159 Y N 2.782 123.150 120.300 0.113 0.000 2.328 159 Y HA 0.273 4.824 4.550 0.001 0.000 0.337 159 Y C -0.294 175.651 175.900 0.075 0.000 0.966 159 Y CA -0.807 57.362 58.100 0.116 0.000 1.136 159 Y CB 1.383 39.895 38.460 0.088 0.000 1.170 159 Y HN 0.608 nan 8.280 nan 0.000 0.470 160 D N 1.888 122.401 120.400 0.189 0.000 2.253 160 D HA 0.126 4.766 4.640 0.001 0.000 0.249 160 D C -0.034 176.336 176.300 0.117 0.000 1.049 160 D CA -0.350 53.724 54.000 0.123 0.000 0.929 160 D CB 1.208 42.055 40.800 0.078 0.000 1.176 160 D HN 0.587 nan 8.370 nan 0.000 0.437 161 Q N 0.090 119.940 119.800 0.083 0.000 2.434 161 Q HA -0.182 4.159 4.340 0.001 0.000 0.299 161 Q C -0.772 175.267 176.000 0.065 0.000 1.286 161 Q CA 0.206 56.048 55.803 0.064 0.000 0.872 161 Q CB -0.566 28.205 28.738 0.055 0.000 1.193 161 Q HN 0.342 nan 8.270 nan 0.000 0.466 162 I N 1.531 122.142 120.570 0.067 0.000 2.395 162 I HA 0.190 4.361 4.170 0.001 0.000 0.289 162 I C 0.924 177.055 176.117 0.023 0.000 1.023 162 I CA -0.200 61.126 61.300 0.043 0.000 1.350 162 I CB 0.804 38.820 38.000 0.027 0.000 1.409 162 I HN 0.209 nan 8.210 nan 0.000 0.507 163 I N 7.376 127.954 120.570 0.013 0.000 2.396 163 I HA 0.318 4.489 4.170 0.001 0.000 0.289 163 I C 0.123 176.240 176.117 0.000 0.000 1.056 163 I CA 0.057 61.363 61.300 0.010 0.000 1.365 163 I CB 0.833 38.838 38.000 0.009 0.000 1.407 163 I HN 0.442 nan 8.210 nan 0.000 0.509 164 I N 6.121 126.694 120.570 0.005 0.000 2.656 164 I HA 0.331 4.501 4.170 0.001 0.000 0.292 164 I C -0.913 175.212 176.117 0.013 0.000 1.144 164 I CA -0.442 60.859 61.300 0.002 0.000 1.038 164 I CB 2.234 40.232 38.000 -0.003 0.000 1.244 164 I HN 0.623 nan 8.210 nan 0.000 0.420 165 E N 7.703 127.911 120.200 0.013 0.000 2.156 165 E HA 0.487 4.838 4.350 0.001 0.000 0.279 165 E C -1.387 175.234 176.600 0.035 0.000 0.965 165 E CA -0.658 55.758 56.400 0.027 0.000 0.789 165 E CB 1.308 31.019 29.700 0.018 0.000 1.098 165 E HN 0.541 nan 8.360 nan 0.000 0.397 166 I N 3.996 124.602 120.570 0.060 0.000 2.390 166 I HA 0.302 4.473 4.170 0.001 0.000 0.283 166 I C 0.333 176.504 176.117 0.090 0.000 1.016 166 I CA -0.450 60.881 61.300 0.051 0.000 1.151 166 I CB 1.563 39.580 38.000 0.028 0.000 1.293 166 I HN 0.789 nan 8.210 nan 0.000 0.458 167 A N 4.849 127.712 122.820 0.072 0.000 2.745 167 A HA -0.106 4.215 4.320 0.001 0.000 0.296 167 A C 1.494 179.198 177.584 0.200 0.000 1.500 167 A CA 0.983 53.079 52.037 0.098 0.000 0.766 167 A CB -1.827 17.208 19.000 0.057 0.000 1.030 167 A HN 1.778 nan 8.150 nan 0.000 0.489 168 G N -2.541 106.337 108.800 0.130 0.000 2.199 168 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 168 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 168 G C -0.080 174.818 174.900 -0.004 0.000 0.982 168 G CA 0.976 46.114 45.100 0.064 0.000 0.632 168 G HN 1.742 nan 8.290 nan 0.000 0.529 169 H N 0.247 119.317 119.070 0.000 0.000 2.467 169 H HA 0.632 5.189 4.556 0.001 0.000 0.326 169 H C 0.306 175.634 175.328 0.000 0.000 1.094 169 H CA -0.251 55.797 56.048 0.001 0.000 1.253 169 H CB 1.497 31.259 29.762 0.002 0.000 1.439 169 H HN 0.307 nan 8.280 nan 0.000 0.479 170 K N 1.870 122.314 120.400 0.073 0.000 2.218 170 K HA 0.693 5.014 4.320 0.001 0.000 0.276 170 K C -0.934 175.698 176.600 0.054 0.000 1.022 170 K CA -0.454 55.861 56.287 0.046 0.000 0.946 170 K CB 0.627 33.137 32.500 0.016 0.000 1.000 170 K HN 0.741 nan 8.250 nan 0.000 0.468 171 A N 4.182 127.026 122.820 0.040 0.000 2.556 171 A HA 0.722 5.043 4.320 0.001 0.000 0.294 171 A C -1.347 176.252 177.584 0.026 0.000 1.091 171 A CA -0.860 51.198 52.037 0.034 0.000 0.704 171 A CB 1.002 20.022 19.000 0.032 0.000 1.300 171 A HN 0.681 nan 8.150 nan 0.000 0.406 172 I N 1.344 121.929 120.570 0.026 0.000 2.531 172 I HA 0.605 4.776 4.170 0.001 0.000 0.283 172 I C 0.353 176.488 176.117 0.030 0.000 1.083 172 I CA -0.061 61.255 61.300 0.026 0.000 1.071 172 I CB 1.833 39.847 38.000 0.025 0.000 1.210 172 I HN 0.985 nan 8.210 nan 0.000 0.450 173 G N 3.030 111.851 108.800 0.035 0.000 2.570 173 G HA2 0.368 4.329 3.960 0.001 0.000 0.310 173 G HA3 0.368 4.329 3.960 0.001 0.000 0.310 173 G C -1.139 173.794 174.900 0.055 0.000 1.266 173 G CA -0.438 44.686 45.100 0.041 0.000 0.825 173 G HN 0.220 nan 8.290 nan 0.000 0.483 174 T N 0.607 115.195 114.554 0.056 0.000 2.834 174 T HA 0.468 4.819 4.350 0.001 0.000 0.298 174 T C -0.246 174.497 174.700 0.072 0.000 0.966 174 T CA 0.192 62.337 62.100 0.075 0.000 1.141 174 T CB 0.999 69.905 68.868 0.063 0.000 0.905 174 T HN 0.505 nan 8.240 nan 0.000 0.535 175 V N 5.576 125.553 119.914 0.106 0.000 2.531 175 V HA 0.409 4.530 4.120 0.001 0.000 0.301 175 V C -0.194 175.985 176.094 0.142 0.000 1.034 175 V CA -0.889 61.462 62.300 0.085 0.000 0.865 175 V CB 1.648 33.494 31.823 0.038 0.000 0.995 175 V HN 0.727 nan 8.190 nan 0.000 0.424 176 L N 5.216 126.494 121.223 0.091 0.000 2.289 176 L HA 0.663 5.004 4.340 0.001 0.000 0.285 176 L C -0.581 176.325 176.870 0.060 0.000 1.049 176 L CA -0.761 54.134 54.840 0.091 0.000 0.804 176 L CB 1.755 43.843 42.059 0.048 0.000 1.195 176 L HN 0.331 nan 8.230 nan 0.000 0.428 177 V N 2.353 122.310 119.914 0.071 0.000 2.417 177 V HA 0.912 5.033 4.120 0.001 0.000 0.291 177 V C 0.405 176.473 176.094 -0.042 0.000 1.024 177 V CA -0.214 62.090 62.300 0.006 0.000 0.861 177 V CB 1.262 33.094 31.823 0.015 0.000 0.985 177 V HN 1.005 nan 8.190 nan 0.000 0.436 178 G N 5.018 113.790 108.800 -0.045 0.000 2.489 178 G HA2 0.473 4.434 3.960 0.001 0.000 0.305 178 G HA3 0.473 4.434 3.960 0.001 0.000 0.305 178 G C -3.113 171.762 174.900 -0.040 0.000 1.311 178 G CA -0.605 44.464 45.100 -0.051 0.000 0.813 178 G HN 0.385 nan 8.290 nan 0.000 0.480 179 P HA 0.163 nan 4.420 nan 0.000 0.231 179 P C 0.101 177.386 177.300 -0.026 0.000 1.756 179 P CA 0.432 63.516 63.100 -0.027 0.000 0.990 179 P CB -0.183 31.505 31.700 -0.020 0.000 1.973 180 T N 2.165 116.702 114.554 -0.029 0.000 2.845 180 T HA 0.300 4.650 4.350 0.001 0.000 0.288 180 T C -0.846 173.838 174.700 -0.027 0.000 0.980 180 T CA -1.998 60.084 62.100 -0.030 0.000 1.071 180 T CB 0.767 69.616 68.868 -0.031 0.000 0.941 180 T HN 0.091 nan 8.240 nan 0.000 0.487 181 P HA 0.057 nan 4.420 nan 0.000 0.220 181 P C -0.100 177.187 177.300 -0.022 0.000 1.148 181 P CA 0.538 63.625 63.100 -0.022 0.000 0.803 181 P CB 0.221 31.908 31.700 -0.022 0.000 0.782 182 V N 0.377 120.277 119.914 -0.024 0.000 2.971 182 V HA 0.252 4.372 4.120 0.001 0.000 0.309 182 V C -0.324 175.756 176.094 -0.024 0.000 1.130 182 V CA -1.050 61.236 62.300 -0.023 0.000 0.964 182 V CB 2.049 33.858 31.823 -0.022 0.000 1.029 182 V HN -0.094 nan 8.190 nan 0.000 0.427 183 N N 4.346 123.033 118.700 -0.023 0.000 2.475 183 N HA 0.432 5.173 4.740 0.001 0.000 0.267 183 N C -0.503 174.994 175.510 -0.022 0.000 1.169 183 N CA 0.066 53.102 53.050 -0.024 0.000 0.947 183 N CB 1.045 39.519 38.487 -0.023 0.000 1.061 183 N HN 0.781 nan 8.380 nan 0.000 0.466 184 I N -0.931 119.625 120.570 -0.023 0.000 2.545 184 I HA 0.492 4.663 4.170 0.001 0.000 0.292 184 I C -0.762 175.344 176.117 -0.019 0.000 1.040 184 I CA -0.967 60.320 61.300 -0.022 0.000 1.068 184 I CB 1.740 39.725 38.000 -0.026 0.000 1.251 184 I HN 0.048 nan 8.210 nan 0.000 0.424 185 I N 5.405 125.964 120.570 -0.018 0.000 2.291 185 I HA 0.419 4.589 4.170 0.001 0.000 0.290 185 I C 1.001 177.108 176.117 -0.016 0.000 1.050 185 I CA 0.103 61.394 61.300 -0.015 0.000 1.245 185 I CB 0.481 38.471 38.000 -0.016 0.000 1.405 185 I HN 0.890 nan 8.210 nan 0.000 0.478 186 G N 5.784 114.577 108.800 -0.012 0.000 2.543 186 G HA2 0.316 4.277 3.960 0.001 0.000 0.290 186 G HA3 0.316 4.277 3.960 0.001 0.000 0.290 186 G C 0.940 175.835 174.900 -0.009 0.000 1.310 186 G CA -0.501 44.592 45.100 -0.012 0.000 1.025 186 G HN 0.575 nan 8.290 nan 0.000 0.502 187 R N 0.159 120.655 120.500 -0.007 0.000 2.159 187 R HA -0.138 4.203 4.340 0.001 0.000 0.237 187 R C 2.388 178.689 176.300 0.001 0.000 1.131 187 R CA 1.412 57.510 56.100 -0.004 0.000 0.982 187 R CB -0.183 30.115 30.300 -0.003 0.000 0.868 187 R HN 0.716 nan 8.270 nan 0.000 0.453 188 N N 1.184 119.886 118.700 0.004 0.000 2.205 188 N HA -0.192 4.549 4.740 0.001 0.000 0.186 188 N C 1.512 177.028 175.510 0.010 0.000 1.015 188 N CA 1.444 54.500 53.050 0.010 0.000 0.862 188 N CB -0.198 38.298 38.487 0.015 0.000 0.986 188 N HN 0.306 nan 8.380 nan 0.000 0.429 189 L N -0.269 120.958 121.223 0.007 0.000 2.470 189 L HA 0.228 4.568 4.340 0.001 0.000 0.219 189 L C 2.424 179.294 176.870 -0.000 0.000 1.071 189 L CA -0.018 54.827 54.840 0.007 0.000 0.850 189 L CB -0.100 41.964 42.059 0.007 0.000 1.040 189 L HN -0.008 nan 8.230 nan 0.000 0.475 190 L N 0.284 121.502 121.223 -0.008 0.000 2.083 190 L HA -0.183 4.157 4.340 0.001 0.000 0.209 190 L C 2.811 179.673 176.870 -0.014 0.000 1.083 190 L CA 1.986 56.815 54.840 -0.018 0.000 0.752 190 L CB -0.833 41.215 42.059 -0.019 0.000 0.899 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.639 110.912 114.554 -0.004 0.000 2.867 191 T HA -0.216 4.135 4.350 0.001 0.000 0.268 191 T C 1.756 176.460 174.700 0.005 0.000 1.057 191 T CA 0.888 62.988 62.100 -0.000 0.000 1.136 191 T CB -0.260 68.611 68.868 0.004 0.000 0.874 191 T HN 0.362 nan 8.240 nan 0.000 0.466 192 Q N 0.965 120.771 119.800 0.010 0.000 2.170 192 Q HA 0.031 4.372 4.340 0.001 0.000 0.203 192 Q C 2.357 178.375 176.000 0.030 0.000 0.976 192 Q CA 1.518 57.333 55.803 0.020 0.000 0.858 192 Q CB -0.449 28.303 28.738 0.024 0.000 0.907 192 Q HN 0.860 nan 8.270 nan 0.000 0.433 193 I N -3.951 116.629 120.570 0.016 0.000 3.812 193 I HA 0.333 4.503 4.170 0.001 0.000 0.320 193 I C 0.803 176.915 176.117 -0.009 0.000 1.276 193 I CA 0.537 61.849 61.300 0.019 0.000 1.164 193 I CB -0.038 37.935 38.000 -0.046 0.000 1.009 193 I HN 0.142 nan 8.210 nan 0.000 0.431 194 G N 1.747 110.545 108.800 -0.004 0.000 2.160 194 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 194 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 194 G C 0.303 175.187 174.900 -0.027 0.000 1.022 194 G CA 0.022 45.118 45.100 -0.006 0.000 0.741 194 G HN 0.947 nan 8.290 nan 0.000 0.508 195 A N 0.178 122.975 122.820 -0.039 0.000 2.401 195 A HA 0.834 5.155 4.320 0.001 0.000 0.259 195 A C 0.772 178.342 177.584 -0.022 0.000 1.103 195 A CA 1.021 53.033 52.037 -0.042 0.000 0.789 195 A CB 0.552 19.521 19.000 -0.050 0.000 1.035 195 A HN 1.857 nan 8.150 nan 0.000 0.491 196 T N 0.240 114.783 114.554 -0.017 0.000 2.903 196 T HA 0.635 4.986 4.350 0.001 0.000 0.299 196 T C -0.572 174.132 174.700 0.006 0.000 1.093 196 T CA -0.686 61.411 62.100 -0.006 0.000 1.002 196 T CB 0.934 69.796 68.868 -0.010 0.000 1.127 196 T HN 0.451 nan 8.240 nan 0.000 0.488 197 L N 2.482 123.720 121.223 0.025 0.000 2.289 197 L HA 0.544 4.884 4.340 0.001 0.000 0.285 197 L C -0.075 176.842 176.870 0.078 0.000 1.049 197 L CA -0.745 54.135 54.840 0.066 0.000 0.804 197 L CB 0.873 42.993 42.059 0.103 0.000 1.195 197 L HN 0.715 nan 8.230 nan 0.000 0.428 198 N N 4.149 122.913 118.700 0.107 0.000 2.235 198 N HA 0.670 5.411 4.740 0.001 0.000 0.293 198 N C -1.235 174.388 175.510 0.189 0.000 1.083 198 N CA -0.316 52.762 53.050 0.047 0.000 0.801 198 N CB 2.932 41.419 38.487 -0.000 0.000 1.559 198 N HN 0.408 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.937 119.950 -0.021 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 199 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574