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 2f81_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM 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 63.121 63.100 0.036 0.000 0.800 101 P CB 0.000 31.724 31.700 0.039 0.000 0.726 102 Q N 0.843 120.659 119.800 0.028 0.000 2.341 102 Q HA 0.655 4.994 4.340 -0.000 0.000 0.268 102 Q C -1.166 174.855 176.000 0.035 0.000 1.013 102 Q CA -0.603 55.216 55.803 0.028 0.000 0.798 102 Q CB 1.015 29.773 28.738 0.034 0.000 1.253 102 Q HN 0.382 nan 8.270 nan 0.000 0.457 103 I N 4.220 124.806 120.570 0.026 0.000 2.355 103 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 103 I C 0.550 176.682 176.117 0.026 0.000 0.999 103 I CA -0.694 60.624 61.300 0.030 0.000 1.163 103 I CB 1.704 39.713 38.000 0.015 0.000 1.316 103 I HN 0.701 nan 8.210 nan 0.000 0.454 104 T N 3.553 118.142 114.554 0.058 0.000 2.788 104 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 104 T C 0.491 175.165 174.700 -0.043 0.000 0.984 104 T CA -0.530 61.588 62.100 0.030 0.000 0.972 104 T CB 1.290 70.283 68.868 0.208 0.000 1.039 104 T HN 0.491 nan 8.240 nan 0.000 0.530 105 L N -0.630 120.444 121.223 -0.248 0.000 3.014 105 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 105 L C 1.086 177.801 176.870 -0.258 0.000 1.207 105 L CA -0.542 54.151 54.840 -0.244 0.000 1.017 105 L CB -0.131 41.765 42.059 -0.271 0.000 1.360 105 L HN 0.749 nan 8.230 nan 0.000 0.560 106 W N 1.022 122.317 121.300 -0.008 0.000 2.425 106 W HA -0.024 4.636 4.660 -0.000 0.000 0.277 106 W C 1.056 177.570 176.519 -0.008 0.000 1.231 106 W CA 0.326 57.666 57.345 -0.009 0.000 1.248 106 W CB 0.063 29.520 29.460 -0.006 0.000 1.117 106 W HN -0.030 nan 8.180 nan 0.000 0.568 107 K N 0.037 120.544 120.400 0.178 0.000 2.295 107 K HA 0.413 4.733 4.320 -0.000 0.000 0.239 107 K C -0.029 176.597 176.600 0.042 0.000 0.991 107 K CA -1.128 55.218 56.287 0.099 0.000 0.845 107 K CB 1.378 33.934 32.500 0.094 0.000 1.197 107 K HN -0.337 nan 8.250 nan 0.000 0.441 108 R N 2.180 122.695 120.500 0.026 0.000 2.538 108 R HA 0.019 4.359 4.340 -0.000 0.000 0.282 108 R C -1.985 174.320 176.300 0.008 0.000 1.009 108 R CA -0.975 55.129 56.100 0.006 0.000 1.063 108 R CB -0.036 30.267 30.300 0.004 0.000 0.945 108 R HN 0.306 nan 8.270 nan 0.000 0.414 109 P HA 0.083 nan 4.420 nan 0.000 0.238 109 P C -0.705 176.595 177.300 0.000 0.000 1.794 109 P CA 0.117 63.217 63.100 -0.000 0.000 1.088 109 P CB 0.145 31.838 31.700 -0.012 0.000 1.923 110 L N 3.150 124.377 121.223 0.007 0.000 2.326 110 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 110 L C 0.909 177.784 176.870 0.009 0.000 1.092 110 L CA -0.741 54.102 54.840 0.006 0.000 0.810 110 L CB 1.438 43.501 42.059 0.007 0.000 1.153 110 L HN 0.128 nan 8.230 nan 0.000 0.439 111 V N -0.747 119.172 119.914 0.008 0.000 3.102 111 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 111 V C -0.086 176.015 176.094 0.012 0.000 1.135 111 V CA -0.679 61.629 62.300 0.013 0.000 1.022 111 V CB 1.875 33.707 31.823 0.016 0.000 1.056 111 V HN 0.632 nan 8.190 nan 0.000 0.436 112 T N 4.216 118.780 114.554 0.016 0.000 2.832 112 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 112 T C 0.037 174.746 174.700 0.015 0.000 0.968 112 T CA 0.154 62.262 62.100 0.012 0.000 1.107 112 T CB 0.388 69.264 68.868 0.013 0.000 0.916 112 T HN 0.912 nan 8.240 nan 0.000 0.517 113 I N -0.112 120.462 120.570 0.008 0.000 2.797 113 I HA 0.769 4.938 4.170 -0.000 0.000 0.307 113 I C -0.557 175.562 176.117 0.002 0.000 1.033 113 I CA -1.213 60.092 61.300 0.008 0.000 1.071 113 I CB 2.085 40.088 38.000 0.004 0.000 1.255 113 I HN 0.353 nan 8.210 nan 0.000 0.445 114 K N 4.892 125.293 120.400 0.002 0.000 2.463 114 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 114 K C -1.945 174.649 176.600 -0.009 0.000 0.942 114 K CA -0.658 55.627 56.287 -0.005 0.000 0.814 114 K CB 2.270 34.769 32.500 -0.002 0.000 1.122 114 K HN 0.836 nan 8.250 nan 0.000 0.425 115 I N 2.507 123.066 120.570 -0.018 0.000 2.607 115 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 115 I C 0.354 176.450 176.117 -0.035 0.000 1.129 115 I CA 0.102 61.385 61.300 -0.028 0.000 1.042 115 I CB 1.825 39.803 38.000 -0.036 0.000 1.242 115 I HN 0.877 nan 8.210 nan 0.000 0.421 116 G N 4.611 113.389 108.800 -0.037 0.000 2.283 116 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.280 116 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.280 116 G C 1.048 175.932 174.900 -0.027 0.000 1.029 116 G CA 0.514 45.591 45.100 -0.038 0.000 0.840 116 G HN 2.093 nan 8.290 nan 0.000 0.505 117 G N -2.075 106.714 108.800 -0.020 0.000 2.184 117 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.264 117 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.264 117 G C 0.211 175.102 174.900 -0.015 0.000 0.975 117 G CA 1.186 46.277 45.100 -0.015 0.000 0.642 117 G HN 1.343 nan 8.290 nan 0.000 0.536 118 Q N -0.259 119.530 119.800 -0.018 0.000 2.312 118 Q HA 0.708 5.048 4.340 -0.000 0.000 0.263 118 Q C 0.173 176.165 176.000 -0.015 0.000 0.995 118 Q CA -0.824 54.968 55.803 -0.017 0.000 0.853 118 Q CB 1.994 30.718 28.738 -0.023 0.000 1.300 118 Q HN 0.337 nan 8.270 nan 0.000 0.448 119 L N 2.327 123.544 121.223 -0.011 0.000 2.371 119 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 119 L C -0.038 176.827 176.870 -0.009 0.000 1.124 119 L CA -0.127 54.709 54.840 -0.008 0.000 0.816 119 L CB 0.457 42.513 42.059 -0.005 0.000 1.129 119 L HN 0.494 nan 8.230 nan 0.000 0.448 120 K N 1.742 122.137 120.400 -0.008 0.000 2.509 120 K HA 0.414 4.734 4.320 -0.000 0.000 0.266 120 K C -1.237 175.360 176.600 -0.005 0.000 0.987 120 K CA -0.895 55.386 56.287 -0.009 0.000 0.868 120 K CB 2.675 35.166 32.500 -0.014 0.000 1.421 120 K HN 0.459 nan 8.250 nan 0.000 0.444 121 E N 0.785 120.982 120.200 -0.005 0.000 2.231 121 E HA 0.608 4.958 4.350 -0.000 0.000 0.277 121 E C -1.533 175.065 176.600 -0.004 0.000 0.999 121 E CA -0.604 55.795 56.400 -0.002 0.000 0.827 121 E CB 1.452 31.151 29.700 -0.002 0.000 1.101 121 E HN 0.623 nan 8.360 nan 0.000 0.393 122 A N 3.580 126.398 122.820 -0.003 0.000 2.587 122 A HA 0.500 4.820 4.320 -0.000 0.000 0.293 122 A C -1.835 175.746 177.584 -0.005 0.000 1.087 122 A CA -0.773 51.261 52.037 -0.005 0.000 0.692 122 A CB 1.337 20.334 19.000 -0.005 0.000 1.291 122 A HN 0.540 nan 8.150 nan 0.000 0.407 123 L N 1.388 122.606 121.223 -0.008 0.000 2.275 123 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 123 L C -0.719 176.144 176.870 -0.013 0.000 1.046 123 L CA -0.269 54.565 54.840 -0.010 0.000 0.805 123 L CB 0.667 42.718 42.059 -0.013 0.000 1.193 123 L HN 0.588 nan 8.230 nan 0.000 0.426 124 L N 5.115 126.330 121.223 -0.013 0.000 2.456 124 L HA 0.237 4.577 4.340 -0.000 0.000 0.277 124 L C -0.402 176.455 176.870 -0.021 0.000 1.124 124 L CA 0.104 54.934 54.840 -0.017 0.000 0.880 124 L CB 0.213 42.261 42.059 -0.019 0.000 1.192 124 L HN 0.609 nan 8.230 nan 0.000 0.463 125 D N 1.935 122.322 120.400 -0.021 0.000 2.420 125 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 125 D C 1.135 177.421 176.300 -0.023 0.000 1.185 125 D CA -0.393 53.593 54.000 -0.024 0.000 0.904 125 D CB 1.402 42.188 40.800 -0.023 0.000 1.102 125 D HN 0.569 nan 8.370 nan 0.000 0.534 126 T N -0.312 114.228 114.554 -0.024 0.000 3.007 126 T HA 0.022 4.372 4.350 -0.000 0.000 0.270 126 T C 1.668 176.356 174.700 -0.020 0.000 1.107 126 T CA 0.718 62.806 62.100 -0.019 0.000 1.118 126 T CB 0.072 68.930 68.868 -0.016 0.000 0.889 126 T HN 0.293 nan 8.240 nan 0.000 0.506 127 G N 0.572 109.356 108.800 -0.026 0.000 2.985 127 G HA2 0.503 4.463 3.960 -0.000 0.000 0.209 127 G HA3 0.503 4.463 3.960 -0.000 0.000 0.209 127 G C 0.421 175.303 174.900 -0.030 0.000 1.165 127 G CA 0.003 45.086 45.100 -0.029 0.000 0.776 127 G HN 0.804 nan 8.290 nan 0.000 0.541 128 A N 0.460 123.264 122.820 -0.026 0.000 2.260 128 A HA 0.528 4.848 4.320 -0.000 0.000 0.314 128 A C 0.674 178.248 177.584 -0.017 0.000 1.257 128 A CA -0.489 51.532 52.037 -0.025 0.000 0.871 128 A CB 0.830 19.816 19.000 -0.024 0.000 1.166 128 A HN 0.046 nan 8.150 nan 0.000 0.522 129 D N 0.933 121.323 120.400 -0.015 0.000 2.144 129 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 129 D C -0.047 176.253 176.300 0.001 0.000 0.978 129 D CA 1.625 55.622 54.000 -0.005 0.000 0.833 129 D CB 0.304 41.103 40.800 -0.001 0.000 0.961 129 D HN 0.619 nan 8.370 nan 0.000 0.470 130 D N -0.882 119.519 120.400 0.001 0.000 2.645 130 D HA 0.172 4.812 4.640 -0.000 0.000 0.228 130 D C -0.643 175.660 176.300 0.006 0.000 1.148 130 D CA -0.343 53.663 54.000 0.010 0.000 0.860 130 D CB 2.176 42.988 40.800 0.020 0.000 1.548 130 D HN -0.260 nan 8.370 nan 0.000 0.460 131 T N 0.722 115.283 114.554 0.012 0.000 2.834 131 T HA 0.279 4.628 4.350 -0.000 0.000 0.298 131 T C -0.196 174.511 174.700 0.013 0.000 0.966 131 T CA -0.017 62.088 62.100 0.009 0.000 1.141 131 T CB 0.621 69.497 68.868 0.013 0.000 0.905 131 T HN 0.103 nan 8.240 nan 0.000 0.535 132 V N 6.817 126.733 119.914 0.003 0.000 2.577 132 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 132 V C -0.691 175.399 176.094 -0.006 0.000 1.042 132 V CA -0.976 61.325 62.300 0.002 0.000 0.872 132 V CB 1.182 33.003 31.823 -0.003 0.000 0.998 132 V HN 0.828 nan 8.190 nan 0.000 0.423 133 I N 2.397 122.962 120.570 -0.009 0.000 2.740 133 I HA 0.714 4.883 4.170 -0.000 0.000 0.303 133 I C -0.028 176.073 176.117 -0.026 0.000 1.044 133 I CA -0.841 60.447 61.300 -0.019 0.000 1.064 133 I CB 2.172 40.156 38.000 -0.026 0.000 1.249 133 I HN 0.566 nan 8.210 nan 0.000 0.433 134 E N 1.915 122.098 120.200 -0.028 0.000 2.422 134 E HA 0.012 4.362 4.350 -0.000 0.000 0.260 134 E C -0.454 176.121 176.600 -0.042 0.000 1.108 134 E CA -0.257 56.124 56.400 -0.032 0.000 0.943 134 E CB 0.416 30.100 29.700 -0.027 0.000 0.961 134 E HN 0.578 nan 8.360 nan 0.000 0.443 135 E N 2.125 122.299 120.200 -0.044 0.000 2.765 135 E HA -0.065 4.285 4.350 -0.000 0.000 0.256 135 E C -0.689 175.875 176.600 -0.059 0.000 0.935 135 E CA 0.948 57.315 56.400 -0.055 0.000 0.954 135 E CB 0.016 29.687 29.700 -0.048 0.000 0.908 135 E HN 0.435 nan 8.360 nan 0.000 0.500 136 M N 1.438 120.991 119.600 -0.079 0.000 2.833 136 M HA 0.370 4.850 4.480 -0.000 0.000 0.270 136 M C -1.001 175.227 176.300 -0.120 0.000 1.209 136 M CA -0.975 54.273 55.300 -0.087 0.000 0.826 136 M CB 1.517 34.063 32.600 -0.090 0.000 1.657 136 M HN 0.261 nan 8.290 nan 0.000 0.492 137 S N 1.461 117.096 115.700 -0.108 0.000 2.499 137 S HA 0.772 5.242 4.470 -0.000 0.000 0.279 137 S C -0.974 173.508 174.600 -0.197 0.000 1.219 137 S CA -0.552 57.577 58.200 -0.120 0.000 1.062 137 S CB 0.345 63.511 63.200 -0.056 0.000 0.978 137 S HN 0.658 nan 8.310 nan 0.000 0.489 138 L N 4.455 125.485 121.223 -0.323 0.000 2.354 138 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 138 L C -2.120 174.636 176.870 -0.189 0.000 1.008 138 L CA -2.354 52.241 54.840 -0.409 0.000 0.819 138 L CB 2.356 43.858 42.059 -0.929 0.000 1.339 138 L HN 0.569 nan 8.230 nan 0.000 0.420 139 P HA 0.433 nan 4.420 nan 0.000 0.276 139 P C -0.002 177.413 177.300 0.192 0.000 1.244 139 P CA 0.184 63.320 63.100 0.059 0.000 0.801 139 P CB 1.292 33.015 31.700 0.038 0.000 1.006 140 G N 1.175 110.094 108.800 0.199 0.000 2.660 140 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 140 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 140 G C -0.749 174.309 174.900 0.264 0.000 1.345 140 G CA -0.789 44.432 45.100 0.203 0.000 0.877 140 G HN 0.708 nan 8.290 nan 0.000 0.549 141 R N -0.142 120.451 120.500 0.155 0.000 2.528 141 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 141 R C 0.376 176.681 176.300 0.008 0.000 1.056 141 R CA 0.021 56.151 56.100 0.050 0.000 1.117 141 R CB 0.907 31.175 30.300 -0.054 0.000 1.085 141 R HN 0.725 nan 8.270 nan 0.000 0.530 142 W N 0.747 121.867 121.300 -0.299 0.000 2.820 142 W HA 0.585 5.245 4.660 -0.000 0.000 0.350 142 W C -1.200 175.163 176.519 -0.261 0.000 1.116 142 W CA -1.015 56.025 57.345 -0.510 0.000 1.146 142 W CB 0.719 29.589 29.460 -0.983 0.000 1.433 142 W HN 0.288 nan 8.180 nan 0.000 0.561 143 K N 1.796 122.211 120.400 0.024 0.000 2.385 143 K HA 0.471 4.791 4.320 -0.000 0.000 0.248 143 K C -2.502 174.212 176.600 0.190 0.000 0.955 143 K CA -1.740 54.525 56.287 -0.036 0.000 0.816 143 K CB 2.818 35.306 32.500 -0.020 0.000 1.250 143 K HN 0.090 nan 8.250 nan 0.000 0.434 144 P HA 0.226 nan 4.420 nan 0.000 0.277 144 P C -1.325 176.056 177.300 0.134 0.000 1.240 144 P CA -0.339 62.889 63.100 0.214 0.000 0.798 144 P CB 1.121 32.893 31.700 0.121 0.000 0.979 145 K N 1.896 122.378 120.400 0.136 0.000 2.557 145 K HA 0.467 4.786 4.320 -0.000 0.000 0.261 145 K C -1.102 175.565 176.600 0.112 0.000 0.932 145 K CA -0.645 55.705 56.287 0.104 0.000 0.829 145 K CB 1.892 34.447 32.500 0.091 0.000 1.358 145 K HN 0.442 nan 8.250 nan 0.000 0.430 146 M N 5.469 125.146 119.600 0.128 0.000 2.268 146 M HA 0.468 4.948 4.480 -0.000 0.000 0.344 146 M C -0.329 176.123 176.300 0.253 0.000 1.106 146 M CA -0.923 54.497 55.300 0.199 0.000 1.010 146 M CB 1.190 33.905 32.600 0.193 0.000 1.649 146 M HN 0.517 nan 8.290 nan 0.000 0.443 147 I N -0.555 120.140 120.570 0.210 0.000 2.785 147 I HA 0.982 5.152 4.170 -0.000 0.000 0.302 147 I C -0.300 175.668 176.117 -0.248 0.000 1.069 147 I CA -0.875 60.452 61.300 0.045 0.000 1.045 147 I CB 2.237 40.231 38.000 -0.010 0.000 1.236 147 I HN 0.659 nan 8.210 nan 0.000 0.429 148 G N 2.241 110.635 108.800 -0.678 0.000 2.544 148 G HA2 0.700 4.660 3.960 -0.000 0.000 0.313 148 G HA3 0.700 4.660 3.960 -0.000 0.000 0.313 148 G C -0.601 173.943 174.900 -0.594 0.000 1.316 148 G CA -0.518 43.770 45.100 -1.354 0.000 0.944 148 G HN 1.085 nan 8.290 nan 0.000 0.489 149 G N 0.548 109.102 108.800 -0.410 0.000 3.257 149 G HA2 0.561 4.521 3.960 -0.000 0.000 0.205 149 G HA3 0.561 4.521 3.960 -0.000 0.000 0.205 149 G C -0.572 174.230 174.900 -0.163 0.000 1.234 149 G CA -0.973 43.994 45.100 -0.223 0.000 0.918 149 G HN 0.667 nan 8.290 nan 0.000 0.602 150 I N 1.039 121.548 120.570 -0.100 0.000 2.496 150 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 150 I C 1.421 177.508 176.117 -0.050 0.000 1.080 150 I CA 1.811 63.073 61.300 -0.064 0.000 1.404 150 I CB 1.202 39.175 38.000 -0.045 0.000 1.403 150 I HN 0.984 nan 8.210 nan 0.000 0.539 151 G N 3.790 112.572 108.800 -0.028 0.000 2.349 151 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.213 151 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.213 151 G C 0.488 175.391 174.900 0.005 0.000 1.044 151 G CA -0.196 44.896 45.100 -0.014 0.000 0.633 151 G HN 1.524 nan 8.290 nan 0.000 0.506 152 G N -1.057 107.734 108.800 -0.014 0.000 2.318 152 G HA2 0.430 4.390 3.960 -0.000 0.000 0.367 152 G HA3 0.430 4.390 3.960 -0.000 0.000 0.367 152 G C -0.632 174.263 174.900 -0.007 0.000 1.260 152 G CA -0.097 45.046 45.100 0.071 0.000 1.055 152 G HN 1.100 nan 8.290 nan 0.000 0.484 153 F N 0.650 120.601 119.950 0.003 0.000 2.440 153 F HA 0.833 5.360 4.527 -0.000 0.000 0.328 153 F C 1.098 176.900 175.800 0.004 0.000 1.070 153 F CA -0.199 57.804 58.000 0.004 0.000 1.011 153 F CB 1.711 40.715 39.000 0.006 0.000 1.226 153 F HN 0.639 nan 8.300 nan 0.000 0.491 154 I N -1.357 119.320 120.570 0.177 0.000 2.828 154 I HA 0.554 4.724 4.170 -0.000 0.000 0.302 154 I C -1.372 174.817 176.117 0.120 0.000 1.101 154 I CA -1.190 60.177 61.300 0.112 0.000 1.031 154 I CB 2.325 40.352 38.000 0.045 0.000 1.231 154 I HN 0.372 nan 8.210 nan 0.000 0.427 155 K N 3.496 123.945 120.400 0.083 0.000 2.205 155 K HA 0.620 4.940 4.320 -0.000 0.000 0.279 155 K C -0.512 176.107 176.600 0.032 0.000 1.027 155 K CA -0.633 55.697 56.287 0.071 0.000 0.932 155 K CB 2.002 34.542 32.500 0.067 0.000 1.032 155 K HN 0.596 nan 8.250 nan 0.000 0.466 156 V N -0.479 119.454 119.914 0.032 0.000 3.141 156 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 156 V C -0.806 175.256 176.094 -0.053 0.000 1.157 156 V CA -1.375 60.913 62.300 -0.020 0.000 1.041 156 V CB 1.905 33.733 31.823 0.008 0.000 1.071 156 V HN 0.681 nan 8.190 nan 0.000 0.441 157 R N 1.572 121.965 120.500 -0.178 0.000 2.294 157 R HA 0.478 4.818 4.340 -0.000 0.000 0.319 157 R C -0.643 175.629 176.300 -0.047 0.000 0.984 157 R CA -0.403 55.516 56.100 -0.302 0.000 0.861 157 R CB 1.667 31.420 30.300 -0.912 0.000 1.104 157 R HN 0.888 nan 8.270 nan 0.000 0.451 158 Q N 3.476 123.307 119.800 0.052 0.000 2.331 158 Q HA 0.205 4.545 4.340 -0.000 0.000 0.257 158 Q C -1.444 174.540 176.000 -0.026 0.000 0.957 158 Q CA -0.472 55.369 55.803 0.063 0.000 0.923 158 Q CB 0.738 29.526 28.738 0.083 0.000 1.212 158 Q HN 0.504 nan 8.270 nan 0.000 0.443 159 Y N 2.352 122.720 120.300 0.114 0.000 2.341 159 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 159 Y C -0.242 175.701 175.900 0.072 0.000 1.014 159 Y CA -0.735 57.429 58.100 0.108 0.000 1.111 159 Y CB 1.509 40.017 38.460 0.078 0.000 1.194 159 Y HN 0.593 nan 8.280 nan 0.000 0.462 160 D N 1.725 122.242 120.400 0.195 0.000 2.217 160 D HA 0.190 4.830 4.640 -0.000 0.000 0.248 160 D C -0.283 176.085 176.300 0.114 0.000 1.008 160 D CA -0.454 53.620 54.000 0.124 0.000 0.914 160 D CB 1.540 42.389 40.800 0.080 0.000 1.182 160 D HN 0.601 nan 8.370 nan 0.000 0.451 161 Q N 0.107 119.955 119.800 0.080 0.000 2.478 161 Q HA -0.160 4.180 4.340 -0.000 0.000 0.286 161 Q C -0.797 175.239 176.000 0.060 0.000 1.299 161 Q CA 0.230 56.070 55.803 0.061 0.000 0.826 161 Q CB -0.556 28.213 28.738 0.053 0.000 1.199 161 Q HN 0.367 nan 8.270 nan 0.000 0.451 162 I N 1.333 121.940 120.570 0.061 0.000 2.395 162 I HA 0.239 4.408 4.170 -0.000 0.000 0.289 162 I C 0.953 177.084 176.117 0.024 0.000 1.023 162 I CA -0.293 61.030 61.300 0.038 0.000 1.350 162 I CB 0.914 38.933 38.000 0.031 0.000 1.409 162 I HN 0.184 nan 8.210 nan 0.000 0.507 163 I N 7.146 127.724 120.570 0.014 0.000 2.416 163 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 163 I C 0.113 176.233 176.117 0.005 0.000 1.051 163 I CA 0.136 61.443 61.300 0.011 0.000 1.375 163 I CB 0.763 38.769 38.000 0.009 0.000 1.407 163 I HN 0.433 nan 8.210 nan 0.000 0.516 164 I N 5.733 126.309 120.570 0.010 0.000 2.644 164 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 164 I C -0.905 175.223 176.117 0.018 0.000 1.180 164 I CA -0.518 60.787 61.300 0.008 0.000 1.040 164 I CB 2.054 40.057 38.000 0.006 0.000 1.255 164 I HN 0.515 nan 8.210 nan 0.000 0.422 165 E N 6.982 127.192 120.200 0.017 0.000 2.249 165 E HA 0.563 4.913 4.350 -0.000 0.000 0.280 165 E C -1.382 175.240 176.600 0.037 0.000 1.016 165 E CA -0.224 56.194 56.400 0.029 0.000 0.830 165 E CB 1.192 30.902 29.700 0.018 0.000 1.081 165 E HN 0.510 nan 8.360 nan 0.000 0.395 166 I N 3.862 124.470 120.570 0.064 0.000 2.439 166 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 166 I C -0.039 176.138 176.117 0.101 0.000 1.023 166 I CA -0.746 60.589 61.300 0.059 0.000 1.100 166 I CB 1.720 39.742 38.000 0.038 0.000 1.238 166 I HN 0.771 nan 8.210 nan 0.000 0.445 167 A N 4.688 127.556 122.820 0.081 0.000 2.745 167 A HA -0.088 4.231 4.320 -0.000 0.000 0.296 167 A C 1.458 179.145 177.584 0.172 0.000 1.500 167 A CA 1.021 53.123 52.037 0.108 0.000 0.766 167 A CB -1.861 17.195 19.000 0.093 0.000 1.030 167 A HN 1.931 nan 8.150 nan 0.000 0.489 168 G N -2.537 106.319 108.800 0.093 0.000 2.148 168 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 168 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 168 G C -0.131 174.722 174.900 -0.079 0.000 0.981 168 G CA 1.081 46.186 45.100 0.009 0.000 0.670 168 G HN 1.757 nan 8.290 nan 0.000 0.528 169 H N 0.351 119.422 119.070 0.002 0.000 2.466 169 H HA 0.551 5.106 4.556 -0.000 0.000 0.338 169 H C 0.343 175.672 175.328 0.002 0.000 1.091 169 H CA -0.527 55.523 56.048 0.003 0.000 1.207 169 H CB 1.022 30.786 29.762 0.003 0.000 1.466 169 H HN 0.219 nan 8.280 nan 0.000 0.493 170 K N 2.070 122.519 120.400 0.081 0.000 2.322 170 K HA 0.618 4.938 4.320 -0.000 0.000 0.283 170 K C -0.482 176.155 176.600 0.062 0.000 1.042 170 K CA -0.468 55.850 56.287 0.053 0.000 0.958 170 K CB 1.132 33.648 32.500 0.026 0.000 0.984 170 K HN 0.587 nan 8.250 nan 0.000 0.473 171 A N 3.675 126.523 122.820 0.046 0.000 2.413 171 A HA 0.761 5.080 4.320 -0.000 0.000 0.307 171 A C -0.817 176.784 177.584 0.029 0.000 1.087 171 A CA -0.900 51.159 52.037 0.037 0.000 0.750 171 A CB 0.955 19.975 19.000 0.033 0.000 1.296 171 A HN 0.712 nan 8.150 nan 0.000 0.423 172 I N 1.293 121.880 120.570 0.028 0.000 2.529 172 I HA 0.632 4.802 4.170 -0.000 0.000 0.284 172 I C 0.359 176.494 176.117 0.031 0.000 1.088 172 I CA -0.145 61.172 61.300 0.028 0.000 1.062 172 I CB 1.948 39.963 38.000 0.026 0.000 1.218 172 I HN 0.980 nan 8.210 nan 0.000 0.442 173 G N 3.275 112.097 108.800 0.036 0.000 2.428 173 G HA2 0.328 4.288 3.960 -0.000 0.000 0.305 173 G HA3 0.328 4.288 3.960 -0.000 0.000 0.305 173 G C -1.269 173.664 174.900 0.054 0.000 1.260 173 G CA -0.445 44.679 45.100 0.041 0.000 0.853 173 G HN 0.269 nan 8.290 nan 0.000 0.480 174 T N 0.495 115.083 114.554 0.056 0.000 2.832 174 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 174 T C -0.269 174.476 174.700 0.075 0.000 0.968 174 T CA 0.061 62.206 62.100 0.075 0.000 1.107 174 T CB 1.210 70.117 68.868 0.064 0.000 0.916 174 T HN 0.543 nan 8.240 nan 0.000 0.517 175 V N 5.389 125.366 119.914 0.106 0.000 2.531 175 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 175 V C -0.155 176.024 176.094 0.142 0.000 1.034 175 V CA -0.903 61.451 62.300 0.090 0.000 0.865 175 V CB 1.599 33.455 31.823 0.054 0.000 0.995 175 V HN 0.723 nan 8.190 nan 0.000 0.424 176 L N 5.007 126.287 121.223 0.095 0.000 2.312 176 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 176 L C -0.586 176.325 176.870 0.069 0.000 1.070 176 L CA -0.734 54.162 54.840 0.093 0.000 0.805 176 L CB 1.700 43.791 42.059 0.053 0.000 1.174 176 L HN 0.334 nan 8.230 nan 0.000 0.434 177 V N 1.864 121.820 119.914 0.070 0.000 2.487 177 V HA 0.929 5.049 4.120 -0.000 0.000 0.298 177 V C 0.315 176.386 176.094 -0.038 0.000 1.028 177 V CA -0.244 62.064 62.300 0.013 0.000 0.860 177 V CB 1.339 33.178 31.823 0.027 0.000 0.991 177 V HN 1.020 nan 8.190 nan 0.000 0.427 178 G N 4.977 113.754 108.800 -0.039 0.000 2.340 178 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 178 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 178 G C -3.153 171.727 174.900 -0.033 0.000 1.291 178 G CA -0.513 44.559 45.100 -0.047 0.000 0.841 178 G HN 0.391 nan 8.290 nan 0.000 0.500 179 P HA 0.195 nan 4.420 nan 0.000 0.220 179 P C 0.198 177.488 177.300 -0.017 0.000 1.806 179 P CA 0.243 63.331 63.100 -0.020 0.000 0.976 179 P CB -0.043 31.649 31.700 -0.014 0.000 1.952 180 T N 1.643 116.186 114.554 -0.019 0.000 2.897 180 T HA 0.263 4.613 4.350 -0.000 0.000 0.294 180 T C -1.440 173.249 174.700 -0.018 0.000 1.004 180 T CA -1.707 60.381 62.100 -0.020 0.000 1.106 180 T CB 0.625 69.481 68.868 -0.020 0.000 0.949 180 T HN -0.003 nan 8.240 nan 0.000 0.520 181 P HA 0.109 nan 4.420 nan 0.000 0.229 181 P C -0.273 177.018 177.300 -0.015 0.000 1.160 181 P CA 0.397 63.487 63.100 -0.016 0.000 0.777 181 P CB 0.018 31.708 31.700 -0.016 0.000 0.814 182 V N -5.031 114.873 119.914 -0.017 0.000 3.087 182 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 182 V C -1.016 175.068 176.094 -0.016 0.000 1.187 182 V CA -1.417 60.874 62.300 -0.015 0.000 0.999 182 V CB 1.876 33.691 31.823 -0.014 0.000 1.049 182 V HN -0.282 nan 8.190 nan 0.000 0.431 183 N N 2.174 120.865 118.700 -0.015 0.000 2.497 183 N HA 0.544 5.284 4.740 -0.000 0.000 0.268 183 N C -0.794 174.708 175.510 -0.013 0.000 1.171 183 N CA 0.298 53.339 53.050 -0.015 0.000 0.948 183 N CB 1.129 39.608 38.487 -0.014 0.000 1.069 183 N HN 0.753 nan 8.380 nan 0.000 0.460 184 I N 2.942 123.505 120.570 -0.013 0.000 2.498 184 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 184 I C -0.396 175.716 176.117 -0.010 0.000 1.032 184 I CA -0.731 60.561 61.300 -0.013 0.000 1.073 184 I CB 1.789 39.779 38.000 -0.017 0.000 1.251 184 I HN 0.181 nan 8.210 nan 0.000 0.426 185 I N 5.505 126.069 120.570 -0.010 0.000 2.304 185 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 185 I C 0.842 176.954 176.117 -0.010 0.000 1.018 185 I CA -0.056 61.240 61.300 -0.007 0.000 1.260 185 I CB 0.424 38.420 38.000 -0.007 0.000 1.390 185 I HN 0.600 nan 8.210 nan 0.000 0.475 186 G N 5.724 114.520 108.800 -0.006 0.000 2.537 186 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 186 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 186 G C 0.874 175.770 174.900 -0.006 0.000 1.310 186 G CA -0.535 44.560 45.100 -0.008 0.000 1.027 186 G HN 0.570 nan 8.290 nan 0.000 0.505 187 R N -0.456 120.040 120.500 -0.006 0.000 2.120 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 187 R C 2.391 178.690 176.300 -0.001 0.000 1.123 187 R CA 1.633 57.729 56.100 -0.005 0.000 0.975 187 R CB -0.374 29.924 30.300 -0.004 0.000 0.866 187 R HN 0.808 nan 8.270 nan 0.000 0.446 188 N N 0.617 119.320 118.700 0.004 0.000 2.149 188 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 188 N C 1.546 177.061 175.510 0.009 0.000 1.019 188 N CA 1.278 54.334 53.050 0.009 0.000 0.857 188 N CB -0.213 38.284 38.487 0.016 0.000 0.997 188 N HN 0.195 nan 8.380 nan 0.000 0.426 189 L N -0.963 120.264 121.223 0.006 0.000 2.408 189 L HA 0.232 4.572 4.340 -0.000 0.000 0.215 189 L C 2.321 179.188 176.870 -0.005 0.000 1.081 189 L CA 0.095 54.939 54.840 0.005 0.000 0.840 189 L CB -0.202 41.863 42.059 0.009 0.000 1.002 189 L HN 0.217 nan 8.230 nan 0.000 0.468 190 M N 0.144 119.736 119.600 -0.013 0.000 2.213 190 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 190 M C 2.408 178.691 176.300 -0.028 0.000 1.062 190 M CA 2.208 57.492 55.300 -0.027 0.000 1.105 190 M CB -0.594 31.990 32.600 -0.026 0.000 1.385 190 M HN 0.402 nan 8.290 nan 0.000 0.417 191 T N -1.809 112.736 114.554 -0.015 0.000 2.867 191 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 191 T C 1.642 176.336 174.700 -0.010 0.000 1.057 191 T CA 1.025 63.117 62.100 -0.012 0.000 1.136 191 T CB -0.409 68.457 68.868 -0.004 0.000 0.874 191 T HN 0.474 nan 8.240 nan 0.000 0.466 192 Q N 0.890 120.688 119.800 -0.003 0.000 2.291 192 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 192 Q C 2.303 178.307 176.000 0.008 0.000 0.970 192 Q CA 1.282 57.090 55.803 0.008 0.000 0.876 192 Q CB -0.418 28.330 28.738 0.017 0.000 0.935 192 Q HN 0.859 nan 8.270 nan 0.000 0.455 193 I N -4.516 116.038 120.570 -0.026 0.000 3.883 193 I HA 0.375 4.545 4.170 -0.000 0.000 0.326 193 I C 0.816 176.854 176.117 -0.131 0.000 1.283 193 I CA 0.482 61.733 61.300 -0.082 0.000 1.161 193 I CB 0.240 38.138 38.000 -0.169 0.000 1.012 193 I HN 0.114 nan 8.210 nan 0.000 0.421 194 G N 1.888 110.648 108.800 -0.068 0.000 2.160 194 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.244 194 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.244 194 G C 0.306 175.166 174.900 -0.067 0.000 1.022 194 G CA 0.019 45.087 45.100 -0.054 0.000 0.741 194 G HN 0.930 nan 8.290 nan 0.000 0.508 195 A N 0.077 122.853 122.820 -0.073 0.000 2.388 195 A HA 0.852 5.172 4.320 -0.000 0.000 0.257 195 A C 0.788 178.350 177.584 -0.035 0.000 1.095 195 A CA 1.034 53.034 52.037 -0.062 0.000 0.791 195 A CB 0.581 19.543 19.000 -0.063 0.000 1.029 195 A HN 1.821 nan 8.150 nan 0.000 0.489 196 T N -0.084 114.453 114.554 -0.028 0.000 2.906 196 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 196 T C -0.524 174.174 174.700 -0.002 0.000 1.075 196 T CA -0.712 61.380 62.100 -0.015 0.000 1.005 196 T CB 0.893 69.750 68.868 -0.018 0.000 1.136 196 T HN 0.429 nan 8.240 nan 0.000 0.498 197 L N 2.038 123.269 121.223 0.015 0.000 2.307 197 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 197 L C 0.137 177.041 176.870 0.058 0.000 1.051 197 L CA -0.781 54.089 54.840 0.050 0.000 0.804 197 L CB 0.995 43.109 42.059 0.091 0.000 1.197 197 L HN 0.674 nan 8.230 nan 0.000 0.431 198 N N 3.357 122.108 118.700 0.086 0.000 2.249 198 N HA 0.659 5.399 4.740 -0.000 0.000 0.296 198 N C -1.265 174.346 175.510 0.169 0.000 1.051 198 N CA -0.312 52.761 53.050 0.039 0.000 0.815 198 N CB 2.878 41.370 38.487 0.009 0.000 1.487 198 N HN 0.388 nan 8.380 nan 0.000 0.475 199 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 57.988 58.000 -0.021 0.000 1.383 199 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574