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 2wkz_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.308 177.300 0.013 0.000 1.155 101 P CA 0.000 63.115 63.100 0.026 0.000 0.800 101 P CB 0.000 31.718 31.700 0.030 0.000 0.726 102 Q N 0.774 120.587 119.800 0.022 0.000 2.333 102 Q HA 0.675 5.024 4.340 0.014 0.000 0.268 102 Q C -1.198 174.820 176.000 0.031 0.000 1.007 102 Q CA -0.658 55.160 55.803 0.024 0.000 0.810 102 Q CB 1.090 29.848 28.738 0.033 0.000 1.264 102 Q HN 0.393 nan 8.270 nan 0.000 0.452 103 I N 3.922 124.506 120.570 0.023 0.000 2.389 103 I HA 0.282 4.460 4.170 0.014 0.000 0.288 103 I C 0.450 176.583 176.117 0.027 0.000 0.999 103 I CA -0.738 60.578 61.300 0.028 0.000 1.129 103 I CB 1.869 39.875 38.000 0.010 0.000 1.288 103 I HN 0.700 nan 8.210 nan 0.000 0.444 104 T N 3.612 118.204 114.554 0.064 0.000 2.816 104 T HA 0.478 4.836 4.350 0.014 0.000 0.282 104 T C 0.403 175.082 174.700 -0.035 0.000 0.993 104 T CA -0.579 61.552 62.100 0.051 0.000 0.994 104 T CB 1.236 70.261 68.868 0.262 0.000 1.025 104 T HN 0.480 nan 8.240 nan 0.000 0.529 105 L N -0.159 120.918 121.223 -0.243 0.000 3.110 105 L HA 0.338 4.686 4.340 0.014 0.000 0.266 105 L C 0.863 177.562 176.870 -0.284 0.000 1.257 105 L CA -0.589 54.104 54.840 -0.245 0.000 1.038 105 L CB -0.247 41.651 42.059 -0.269 0.000 1.395 105 L HN 0.758 nan 8.230 nan 0.000 0.566 106 W N 1.065 122.359 121.300 -0.011 0.000 2.465 106 W HA -0.048 4.620 4.660 0.014 0.000 0.268 106 W C 1.417 177.930 176.519 -0.011 0.000 1.242 106 W CA 0.163 57.501 57.345 -0.011 0.000 1.248 106 W CB 0.108 29.563 29.460 -0.008 0.000 1.118 106 W HN 0.295 nan 8.180 nan 0.000 0.587 107 Q N -0.381 119.514 119.800 0.158 0.000 2.528 107 Q HA 0.493 4.841 4.340 0.014 0.000 0.289 107 Q C -0.344 175.676 176.000 0.035 0.000 1.091 107 Q CA -1.127 54.730 55.803 0.090 0.000 0.797 107 Q CB 1.079 29.872 28.738 0.091 0.000 1.466 107 Q HN -0.061 nan 8.270 nan 0.000 0.436 108 R N 1.334 121.846 120.500 0.019 0.000 2.570 108 R HA 0.134 4.482 4.340 0.014 0.000 0.277 108 R C -1.873 174.429 176.300 0.002 0.000 1.039 108 R CA -1.122 54.978 56.100 -0.000 0.000 1.065 108 R CB 0.050 30.349 30.300 -0.002 0.000 0.964 108 R HN 0.477 nan 8.270 nan 0.000 0.428 109 P HA 0.044 nan 4.420 nan 0.000 0.230 109 P C -0.689 176.607 177.300 -0.005 0.000 1.791 109 P CA 0.253 63.349 63.100 -0.007 0.000 1.020 109 P CB 0.054 31.742 31.700 -0.019 0.000 1.977 110 L N 2.676 123.900 121.223 0.001 0.000 2.305 110 L HA 0.450 4.798 4.340 0.014 0.000 0.281 110 L C 0.909 177.782 176.870 0.004 0.000 1.085 110 L CA -0.698 54.143 54.840 0.001 0.000 0.813 110 L CB 1.464 43.525 42.059 0.003 0.000 1.157 110 L HN 0.103 nan 8.230 nan 0.000 0.436 111 V N -0.611 119.305 119.914 0.002 0.000 3.160 111 V HA 0.611 4.739 4.120 0.014 0.000 0.310 111 V C -0.190 175.908 176.094 0.007 0.000 1.181 111 V CA -0.658 61.645 62.300 0.006 0.000 1.047 111 V CB 1.983 33.808 31.823 0.004 0.000 1.068 111 V HN 0.620 nan 8.190 nan 0.000 0.441 112 T N 3.939 118.500 114.554 0.011 0.000 2.806 112 T HA 0.704 5.062 4.350 0.014 0.000 0.290 112 T C -0.011 174.696 174.700 0.013 0.000 0.966 112 T CA 0.030 62.136 62.100 0.010 0.000 1.060 112 T CB 0.591 69.466 68.868 0.011 0.000 0.927 112 T HN 0.931 nan 8.240 nan 0.000 0.485 113 I N -0.249 120.325 120.570 0.007 0.000 2.957 113 I HA 0.767 4.945 4.170 0.014 0.000 0.310 113 I C -0.646 175.474 176.117 0.004 0.000 1.063 113 I CA -1.257 60.048 61.300 0.009 0.000 1.033 113 I CB 2.205 40.207 38.000 0.003 0.000 1.230 113 I HN 0.361 nan 8.210 nan 0.000 0.447 114 K N 4.635 125.038 120.400 0.004 0.000 2.463 114 K HA 0.682 5.010 4.320 0.014 0.000 0.255 114 K C -1.951 174.645 176.600 -0.007 0.000 0.942 114 K CA -0.655 55.631 56.287 -0.002 0.000 0.814 114 K CB 2.260 34.761 32.500 0.002 0.000 1.122 114 K HN 0.840 nan 8.250 nan 0.000 0.425 115 I N 2.502 123.063 120.570 -0.016 0.000 2.644 115 I HA 0.331 4.510 4.170 0.014 0.000 0.291 115 I C 0.267 176.364 176.117 -0.033 0.000 1.180 115 I CA 0.083 61.369 61.300 -0.025 0.000 1.040 115 I CB 1.859 39.840 38.000 -0.032 0.000 1.255 115 I HN 0.886 nan 8.210 nan 0.000 0.422 116 G N 4.586 113.365 108.800 -0.035 0.000 2.249 116 G HA2 -0.140 3.828 3.960 0.014 0.000 0.273 116 G HA3 -0.140 3.828 3.960 0.014 0.000 0.273 116 G C 1.041 175.925 174.900 -0.026 0.000 1.036 116 G CA 0.524 45.601 45.100 -0.037 0.000 0.824 116 G HN 2.099 nan 8.290 nan 0.000 0.504 117 G N -2.079 106.710 108.800 -0.019 0.000 2.189 117 G HA2 -0.255 3.714 3.960 0.014 0.000 0.267 117 G HA3 -0.255 3.714 3.960 0.014 0.000 0.267 117 G C 0.229 175.121 174.900 -0.014 0.000 0.975 117 G CA 1.314 46.406 45.100 -0.014 0.000 0.644 117 G HN 1.223 nan 8.290 nan 0.000 0.537 118 Q N -0.726 119.064 119.800 -0.017 0.000 2.348 118 Q HA 0.732 5.081 4.340 0.014 0.000 0.271 118 Q C 0.017 176.009 176.000 -0.013 0.000 1.067 118 Q CA -0.895 54.898 55.803 -0.016 0.000 0.839 118 Q CB 1.996 30.722 28.738 -0.020 0.000 1.354 118 Q HN 0.297 nan 8.270 nan 0.000 0.447 119 L N 1.775 122.992 121.223 -0.010 0.000 2.334 119 L HA 0.534 4.882 4.340 0.014 0.000 0.277 119 L C -0.219 176.645 176.870 -0.009 0.000 1.075 119 L CA -0.304 54.532 54.840 -0.007 0.000 0.804 119 L CB 0.777 42.834 42.059 -0.004 0.000 1.174 119 L HN 0.452 nan 8.230 nan 0.000 0.438 120 K N 1.936 122.331 120.400 -0.008 0.000 2.509 120 K HA 0.456 4.784 4.320 0.014 0.000 0.266 120 K C -1.312 175.284 176.600 -0.006 0.000 0.987 120 K CA -0.980 55.301 56.287 -0.009 0.000 0.868 120 K CB 2.504 34.995 32.500 -0.014 0.000 1.421 120 K HN 0.406 nan 8.250 nan 0.000 0.444 121 E N 0.884 121.080 120.200 -0.006 0.000 2.175 121 E HA 0.542 4.900 4.350 0.014 0.000 0.278 121 E C -1.118 175.478 176.600 -0.007 0.000 0.969 121 E CA -0.532 55.865 56.400 -0.004 0.000 0.796 121 E CB 1.971 31.669 29.700 -0.003 0.000 1.104 121 E HN 0.621 nan 8.360 nan 0.000 0.395 122 A N 2.834 125.650 122.820 -0.006 0.000 2.515 122 A HA 0.548 4.876 4.320 0.014 0.000 0.296 122 A C -1.493 176.085 177.584 -0.009 0.000 1.094 122 A CA -0.725 51.307 52.037 -0.008 0.000 0.718 122 A CB 1.296 20.291 19.000 -0.008 0.000 1.307 122 A HN 0.451 nan 8.150 nan 0.000 0.408 123 L N 1.436 122.651 121.223 -0.012 0.000 2.275 123 L HA 0.521 4.869 4.340 0.014 0.000 0.288 123 L C -0.735 176.124 176.870 -0.017 0.000 1.046 123 L CA -0.259 54.573 54.840 -0.015 0.000 0.805 123 L CB 0.754 42.803 42.059 -0.017 0.000 1.193 123 L HN 0.589 nan 8.230 nan 0.000 0.426 124 L N 5.102 126.313 121.223 -0.019 0.000 2.407 124 L HA 0.252 4.600 4.340 0.014 0.000 0.282 124 L C -0.379 176.476 176.870 -0.026 0.000 1.110 124 L CA -0.001 54.825 54.840 -0.023 0.000 0.863 124 L CB 0.248 42.292 42.059 -0.026 0.000 1.207 124 L HN 0.584 nan 8.230 nan 0.000 0.454 125 D N 2.175 122.561 120.400 -0.025 0.000 2.464 125 D HA 0.098 4.746 4.640 0.014 0.000 0.243 125 D C 1.234 177.518 176.300 -0.026 0.000 1.104 125 D CA -0.313 53.670 54.000 -0.028 0.000 0.883 125 D CB 1.498 42.281 40.800 -0.028 0.000 1.050 125 D HN 0.578 nan 8.370 nan 0.000 0.524 126 T N -0.309 114.229 114.554 -0.027 0.000 3.051 126 T HA 0.005 4.363 4.350 0.014 0.000 0.269 126 T C 1.630 176.317 174.700 -0.022 0.000 1.127 126 T CA 0.668 62.756 62.100 -0.021 0.000 1.107 126 T CB 0.122 68.979 68.868 -0.018 0.000 0.898 126 T HN 0.291 nan 8.240 nan 0.000 0.517 127 G N 0.518 109.301 108.800 -0.029 0.000 3.042 127 G HA2 0.510 4.479 3.960 0.014 0.000 0.212 127 G HA3 0.510 4.479 3.960 0.014 0.000 0.212 127 G C 0.444 175.324 174.900 -0.032 0.000 1.166 127 G CA 0.018 45.099 45.100 -0.031 0.000 0.767 127 G HN 0.801 nan 8.290 nan 0.000 0.546 128 A N 0.434 123.237 122.820 -0.029 0.000 2.276 128 A HA 0.539 4.867 4.320 0.014 0.000 0.316 128 A C 0.616 178.188 177.584 -0.019 0.000 1.229 128 A CA -0.456 51.564 52.037 -0.029 0.000 0.851 128 A CB 0.870 19.853 19.000 -0.028 0.000 1.165 128 A HN 0.029 nan 8.150 nan 0.000 0.513 129 D N 0.859 121.249 120.400 -0.017 0.000 2.144 129 D HA -0.034 4.614 4.640 0.014 0.000 0.200 129 D C 0.124 176.424 176.300 0.000 0.000 0.978 129 D CA 1.545 55.541 54.000 -0.006 0.000 0.833 129 D CB 0.253 41.052 40.800 -0.002 0.000 0.961 129 D HN 0.634 nan 8.370 nan 0.000 0.470 130 D N -0.815 119.584 120.400 -0.001 0.000 2.467 130 D HA 0.292 4.940 4.640 0.014 0.000 0.245 130 D C -0.379 175.924 176.300 0.004 0.000 1.038 130 D CA -0.330 53.675 54.000 0.008 0.000 1.038 130 D CB 1.346 42.156 40.800 0.015 0.000 1.278 130 D HN -0.268 nan 8.370 nan 0.000 0.564 131 T N 0.499 115.060 114.554 0.012 0.000 2.758 131 T HA 0.420 4.779 4.350 0.014 0.000 0.285 131 T C -0.622 174.086 174.700 0.013 0.000 0.981 131 T CA -0.519 61.586 62.100 0.009 0.000 0.965 131 T CB 1.065 69.941 68.868 0.013 0.000 0.927 131 T HN 0.115 nan 8.240 nan 0.000 0.448 132 V N 6.460 126.376 119.914 0.003 0.000 2.531 132 V HA 0.670 4.798 4.120 0.014 0.000 0.301 132 V C -1.200 174.890 176.094 -0.006 0.000 1.034 132 V CA -0.785 61.516 62.300 0.003 0.000 0.865 132 V CB 1.144 32.965 31.823 -0.004 0.000 0.995 132 V HN 0.772 nan 8.190 nan 0.000 0.424 133 L N 4.722 125.940 121.223 -0.008 0.000 2.322 133 L HA 0.639 4.987 4.340 0.014 0.000 0.269 133 L C 0.269 177.123 176.870 -0.025 0.000 1.012 133 L CA -0.880 53.948 54.840 -0.019 0.000 0.815 133 L CB 2.037 44.081 42.059 -0.026 0.000 1.295 133 L HN 0.597 nan 8.230 nan 0.000 0.438 134 E N 0.495 120.679 120.200 -0.028 0.000 2.422 134 E HA -0.009 4.350 4.350 0.014 0.000 0.260 134 E C -0.411 176.165 176.600 -0.040 0.000 1.108 134 E CA -0.295 56.087 56.400 -0.030 0.000 0.943 134 E CB 0.463 30.148 29.700 -0.026 0.000 0.961 134 E HN 0.338 nan 8.360 nan 0.000 0.443 135 E N 2.359 122.534 120.200 -0.042 0.000 2.900 135 E HA -0.096 4.262 4.350 0.014 0.000 0.259 135 E C -0.671 175.896 176.600 -0.056 0.000 0.918 135 E CA 1.039 57.408 56.400 -0.052 0.000 0.960 135 E CB 0.027 29.699 29.700 -0.046 0.000 0.908 135 E HN 0.457 nan 8.360 nan 0.000 0.511 136 M N 1.175 120.731 119.600 -0.074 0.000 3.012 136 M HA 0.388 4.876 4.480 0.014 0.000 0.272 136 M C -1.066 175.166 176.300 -0.113 0.000 1.187 136 M CA -0.985 54.265 55.300 -0.083 0.000 0.813 136 M CB 1.492 34.039 32.600 -0.089 0.000 1.626 136 M HN 0.217 nan 8.290 nan 0.000 0.507 137 S N 0.772 116.404 115.700 -0.113 0.000 2.462 137 S HA 0.850 5.328 4.470 0.014 0.000 0.294 137 S C -1.171 173.301 174.600 -0.213 0.000 1.144 137 S CA -0.630 57.492 58.200 -0.129 0.000 1.088 137 S CB 0.604 63.763 63.200 -0.067 0.000 1.009 137 S HN 0.609 nan 8.310 nan 0.000 0.484 138 L N 4.434 125.448 121.223 -0.348 0.000 2.393 138 L HA 0.577 4.925 4.340 0.014 0.000 0.260 138 L C -2.307 174.415 176.870 -0.247 0.000 1.002 138 L CA -2.255 52.307 54.840 -0.464 0.000 0.818 138 L CB 2.372 43.809 42.059 -1.037 0.000 1.369 138 L HN 0.514 nan 8.230 nan 0.000 0.412 139 P HA 0.493 nan 4.420 nan 0.000 0.276 139 P C -0.046 177.373 177.300 0.199 0.000 1.244 139 P CA 0.159 63.292 63.100 0.056 0.000 0.801 139 P CB 0.979 32.698 31.700 0.031 0.000 1.006 140 G N 0.603 109.521 108.800 0.197 0.000 2.681 140 G HA2 -0.166 3.802 3.960 0.014 0.000 0.220 140 G HA3 -0.166 3.802 3.960 0.014 0.000 0.220 140 G C -0.847 174.211 174.900 0.263 0.000 1.353 140 G CA -0.815 44.411 45.100 0.209 0.000 0.872 140 G HN 0.649 nan 8.290 nan 0.000 0.557 141 R N -0.152 120.437 120.500 0.149 0.000 2.500 141 R HA 0.600 4.948 4.340 0.014 0.000 0.277 141 R C 0.344 176.632 176.300 -0.019 0.000 1.026 141 R CA -0.161 55.962 56.100 0.039 0.000 1.058 141 R CB 1.038 31.298 30.300 -0.066 0.000 1.078 141 R HN 0.723 nan 8.270 nan 0.000 0.509 142 W N 0.886 122.013 121.300 -0.289 0.000 2.820 142 W HA 0.586 5.250 4.660 0.006 0.000 0.350 142 W C -1.206 175.153 176.519 -0.266 0.000 1.116 142 W CA -1.048 55.989 57.345 -0.514 0.000 1.146 142 W CB 0.631 29.491 29.460 -1.000 0.000 1.433 142 W HN 0.316 nan 8.180 nan 0.000 0.561 143 K N 1.830 122.232 120.400 0.004 0.000 2.340 143 K HA 0.497 4.825 4.320 0.014 0.000 0.244 143 K C -2.463 174.258 176.600 0.202 0.000 0.973 143 K CA -1.736 54.520 56.287 -0.052 0.000 0.828 143 K CB 2.537 35.015 32.500 -0.035 0.000 1.226 143 K HN 0.098 nan 8.250 nan 0.000 0.437 144 P HA 0.216 nan 4.420 nan 0.000 0.282 144 P C -1.430 175.952 177.300 0.137 0.000 1.249 144 P CA -0.374 62.863 63.100 0.228 0.000 0.806 144 P CB 1.178 32.964 31.700 0.144 0.000 0.984 145 K N 2.115 122.597 120.400 0.136 0.000 2.557 145 K HA 0.477 4.805 4.320 0.014 0.000 0.261 145 K C -1.227 175.439 176.600 0.110 0.000 0.932 145 K CA -0.685 55.664 56.287 0.103 0.000 0.829 145 K CB 1.570 34.125 32.500 0.091 0.000 1.358 145 K HN 0.336 nan 8.250 nan 0.000 0.430 146 M N 5.618 125.295 119.600 0.127 0.000 2.227 146 M HA 0.427 4.915 4.480 0.014 0.000 0.335 146 M C -0.430 176.029 176.300 0.266 0.000 1.053 146 M CA -0.737 54.678 55.300 0.192 0.000 0.973 146 M CB 0.877 33.577 32.600 0.167 0.000 1.623 146 M HN 0.574 nan 8.290 nan 0.000 0.434 147 I N 0.039 120.738 120.570 0.216 0.000 2.530 147 I HA 0.930 5.108 4.170 0.014 0.000 0.297 147 I C 0.109 176.085 176.117 -0.234 0.000 1.011 147 I CA -0.848 60.490 61.300 0.063 0.000 1.107 147 I CB 2.115 40.115 38.000 -0.001 0.000 1.285 147 I HN 0.636 nan 8.210 nan 0.000 0.436 148 G N 2.919 111.287 108.800 -0.720 0.000 2.415 148 G HA2 0.711 4.679 3.960 0.014 0.000 0.327 148 G HA3 0.711 4.679 3.960 0.014 0.000 0.327 148 G C -0.486 174.030 174.900 -0.640 0.000 1.182 148 G CA -0.613 43.612 45.100 -1.458 0.000 0.924 148 G HN 1.048 nan 8.290 nan 0.000 0.470 149 G N 0.263 108.784 108.800 -0.465 0.000 3.211 149 G HA2 0.470 4.438 3.960 0.014 0.000 0.262 149 G HA3 0.470 4.438 3.960 0.014 0.000 0.262 149 G C 1.193 175.989 174.900 -0.173 0.000 1.352 149 G CA -0.265 44.691 45.100 -0.240 0.000 1.004 149 G HN 0.942 nan 8.290 nan 0.000 0.559 150 I N -1.970 118.538 120.570 -0.104 0.000 2.454 150 I HA 0.094 4.272 4.170 0.014 0.000 0.254 150 I C 1.816 177.906 176.117 -0.045 0.000 1.156 150 I CA 1.639 62.899 61.300 -0.065 0.000 1.433 150 I CB -0.156 37.815 38.000 -0.047 0.000 1.082 150 I HN 0.403 nan 8.210 nan 0.000 0.432 151 G N 0.399 109.172 108.800 -0.045 0.000 3.088 151 G HA2 0.542 4.510 3.960 0.014 0.000 0.217 151 G HA3 0.542 4.510 3.960 0.014 0.000 0.217 151 G C 0.596 175.500 174.900 0.007 0.000 1.159 151 G CA 0.426 45.516 45.100 -0.016 0.000 0.760 151 G HN 0.824 nan 8.290 nan 0.000 0.550 152 G N -0.881 107.912 108.800 -0.012 0.000 2.278 152 G HA2 0.222 4.190 3.960 0.014 0.000 0.265 152 G HA3 0.222 4.190 3.960 0.014 0.000 0.265 152 G C -1.331 173.574 174.900 0.009 0.000 1.329 152 G CA -1.052 44.100 45.100 0.088 0.000 1.017 152 G HN 0.122 nan 8.290 nan 0.000 0.472 153 F N 0.663 120.614 119.950 0.002 0.000 2.523 153 F HA 0.859 5.392 4.527 0.010 0.000 0.329 153 F C 0.896 176.698 175.800 0.003 0.000 1.061 153 F CA -0.537 57.465 58.000 0.004 0.000 0.967 153 F CB 1.921 40.925 39.000 0.006 0.000 1.218 153 F HN 0.637 nan 8.300 nan 0.000 0.480 154 I N -0.521 120.158 120.570 0.181 0.000 2.802 154 I HA 0.528 4.707 4.170 0.014 0.000 0.298 154 I C -1.459 174.722 176.117 0.107 0.000 1.176 154 I CA -1.204 60.159 61.300 0.105 0.000 1.025 154 I CB 2.458 40.483 38.000 0.041 0.000 1.243 154 I HN 0.547 nan 8.210 nan 0.000 0.424 155 K N 4.754 125.200 120.400 0.077 0.000 2.205 155 K HA 0.721 5.049 4.320 0.014 0.000 0.279 155 K C -0.488 176.130 176.600 0.031 0.000 1.027 155 K CA -0.634 55.695 56.287 0.070 0.000 0.932 155 K CB 1.991 34.531 32.500 0.067 0.000 1.032 155 K HN 0.670 nan 8.250 nan 0.000 0.466 156 V N -0.996 118.937 119.914 0.030 0.000 3.160 156 V HA 0.559 4.687 4.120 0.014 0.000 0.310 156 V C -0.950 175.113 176.094 -0.050 0.000 1.181 156 V CA -1.482 60.805 62.300 -0.022 0.000 1.047 156 V CB 1.867 33.694 31.823 0.006 0.000 1.068 156 V HN 0.805 nan 8.190 nan 0.000 0.441 157 R N 1.535 121.930 120.500 -0.174 0.000 2.265 157 R HA 0.486 4.834 4.340 0.014 0.000 0.319 157 R C -0.684 175.589 176.300 -0.045 0.000 1.006 157 R CA -0.418 55.502 56.100 -0.301 0.000 0.880 157 R CB 1.725 31.488 30.300 -0.895 0.000 1.077 157 R HN 0.887 nan 8.270 nan 0.000 0.454 158 Q N 3.434 123.262 119.800 0.048 0.000 2.340 158 Q HA 0.224 4.572 4.340 0.014 0.000 0.259 158 Q C -1.483 174.493 176.000 -0.040 0.000 0.964 158 Q CA -0.485 55.353 55.803 0.057 0.000 0.900 158 Q CB 0.759 29.546 28.738 0.081 0.000 1.228 158 Q HN 0.496 nan 8.270 nan 0.000 0.449 159 Y N 2.154 122.523 120.300 0.116 0.000 2.352 159 Y HA 0.346 4.902 4.550 0.011 0.000 0.339 159 Y C -0.140 175.803 175.900 0.072 0.000 0.992 159 Y CA -0.758 57.408 58.100 0.110 0.000 1.100 159 Y CB 1.530 40.039 38.460 0.082 0.000 1.192 159 Y HN 0.570 nan 8.280 nan 0.000 0.458 160 D N 1.560 122.076 120.400 0.192 0.000 2.272 160 D HA 0.179 4.828 4.640 0.014 0.000 0.247 160 D C -0.328 176.038 176.300 0.109 0.000 0.990 160 D CA -0.524 53.550 54.000 0.122 0.000 0.931 160 D CB 1.519 42.366 40.800 0.079 0.000 1.195 160 D HN 0.597 nan 8.370 nan 0.000 0.477 161 Q N -0.045 119.801 119.800 0.077 0.000 2.453 161 Q HA -0.169 4.179 4.340 0.014 0.000 0.294 161 Q C -0.744 175.291 176.000 0.059 0.000 1.295 161 Q CA 0.301 56.139 55.803 0.059 0.000 0.853 161 Q CB -0.569 28.200 28.738 0.052 0.000 1.193 161 Q HN 0.347 nan 8.270 nan 0.000 0.461 162 I N 1.343 121.949 120.570 0.061 0.000 2.365 162 I HA 0.165 4.343 4.170 0.014 0.000 0.291 162 I C 0.441 176.572 176.117 0.025 0.000 1.004 162 I CA -0.653 60.671 61.300 0.041 0.000 1.311 162 I CB 0.963 38.985 38.000 0.037 0.000 1.401 162 I HN 0.220 nan 8.210 nan 0.000 0.491 163 L N 8.462 129.694 121.223 0.014 0.000 2.367 163 L HA 0.476 4.824 4.340 0.014 0.000 0.275 163 L C -0.490 176.383 176.870 0.005 0.000 1.129 163 L CA 0.488 55.334 54.840 0.011 0.000 0.839 163 L CB 0.417 42.480 42.059 0.007 0.000 1.133 163 L HN 0.553 nan 8.230 nan 0.000 0.453 164 I N 4.025 124.602 120.570 0.011 0.000 2.680 164 I HA 0.358 4.536 4.170 0.014 0.000 0.291 164 I C -1.300 174.829 176.117 0.019 0.000 1.244 164 I CA -0.454 60.851 61.300 0.009 0.000 1.042 164 I CB 1.720 39.725 38.000 0.008 0.000 1.277 164 I HN 0.741 nan 8.210 nan 0.000 0.423 165 E N 7.387 127.599 120.200 0.019 0.000 2.175 165 E HA 0.571 4.929 4.350 0.014 0.000 0.278 165 E C -1.352 175.272 176.600 0.039 0.000 0.969 165 E CA -0.705 55.715 56.400 0.032 0.000 0.796 165 E CB 1.575 31.289 29.700 0.022 0.000 1.104 165 E HN 0.525 nan 8.360 nan 0.000 0.395 166 I N 4.134 124.742 120.570 0.065 0.000 2.448 166 I HA 0.173 4.351 4.170 0.014 0.000 0.281 166 I C -0.289 175.884 176.117 0.093 0.000 1.027 166 I CA -0.768 60.564 61.300 0.054 0.000 1.111 166 I CB 1.299 39.317 38.000 0.030 0.000 1.236 166 I HN 0.730 nan 8.210 nan 0.000 0.452 167 C N 5.082 124.427 119.300 0.076 0.000 4.365 167 C HA -0.164 4.304 4.460 0.014 0.000 0.299 167 C C 1.660 176.762 174.990 0.186 0.000 1.409 167 C CA 0.723 59.805 59.018 0.105 0.000 2.007 167 C CB -2.412 25.378 27.740 0.083 0.000 1.264 167 C HN 1.307 nan 8.230 nan 0.000 0.777 168 G N -1.381 107.488 108.800 0.114 0.000 2.234 168 G HA2 -0.263 3.705 3.960 0.014 0.000 0.260 168 G HA3 -0.263 3.705 3.960 0.014 0.000 0.260 168 G C -0.270 174.634 174.900 0.006 0.000 0.987 168 G CA 0.708 45.839 45.100 0.052 0.000 0.625 168 G HN 0.862 nan 8.290 nan 0.000 0.532 169 H N 1.397 120.469 119.070 0.002 0.000 2.668 169 H HA 0.535 5.099 4.556 0.013 0.000 0.303 169 H C 0.586 175.915 175.328 0.003 0.000 1.074 169 H CA -0.050 55.999 56.048 0.003 0.000 1.406 169 H CB 0.787 30.551 29.762 0.004 0.000 1.442 169 H HN 0.272 nan 8.280 nan 0.000 0.482 170 K N 2.260 122.697 120.400 0.063 0.000 2.298 170 K HA 0.609 4.937 4.320 0.014 0.000 0.280 170 K C -0.375 176.258 176.600 0.054 0.000 1.032 170 K CA -0.382 55.931 56.287 0.043 0.000 0.958 170 K CB 1.056 33.563 32.500 0.013 0.000 0.978 170 K HN 0.646 nan 8.250 nan 0.000 0.472 171 A N 3.305 126.150 122.820 0.042 0.000 2.556 171 A HA 0.742 5.070 4.320 0.014 0.000 0.294 171 A C -1.140 176.461 177.584 0.029 0.000 1.091 171 A CA -0.840 51.220 52.037 0.038 0.000 0.704 171 A CB 1.115 20.139 19.000 0.039 0.000 1.300 171 A HN 0.673 nan 8.150 nan 0.000 0.406 172 I N 1.209 121.796 120.570 0.028 0.000 2.531 172 I HA 0.610 4.788 4.170 0.014 0.000 0.283 172 I C 0.350 176.486 176.117 0.032 0.000 1.083 172 I CA -0.124 61.192 61.300 0.028 0.000 1.071 172 I CB 1.890 39.905 38.000 0.026 0.000 1.210 172 I HN 0.978 nan 8.210 nan 0.000 0.450 173 G N 3.193 112.015 108.800 0.036 0.000 2.570 173 G HA2 0.398 4.366 3.960 0.014 0.000 0.310 173 G HA3 0.398 4.366 3.960 0.014 0.000 0.310 173 G C -1.196 173.737 174.900 0.054 0.000 1.266 173 G CA -0.407 44.717 45.100 0.041 0.000 0.825 173 G HN 0.247 nan 8.290 nan 0.000 0.483 174 T N 0.578 115.166 114.554 0.056 0.000 2.814 174 T HA 0.492 4.850 4.350 0.014 0.000 0.297 174 T C -0.262 174.483 174.700 0.075 0.000 0.956 174 T CA 0.086 62.230 62.100 0.075 0.000 1.123 174 T CB 1.171 70.078 68.868 0.066 0.000 0.902 174 T HN 0.468 nan 8.240 nan 0.000 0.528 175 V N 5.446 125.424 119.914 0.107 0.000 2.487 175 V HA 0.434 4.562 4.120 0.014 0.000 0.298 175 V C -0.134 176.046 176.094 0.144 0.000 1.028 175 V CA -0.888 61.468 62.300 0.093 0.000 0.860 175 V CB 1.580 33.439 31.823 0.059 0.000 0.991 175 V HN 0.726 nan 8.190 nan 0.000 0.427 176 L N 4.965 126.246 121.223 0.097 0.000 2.325 176 L HA 0.732 5.080 4.340 0.014 0.000 0.279 176 L C -0.661 176.252 176.870 0.071 0.000 1.054 176 L CA -0.832 54.067 54.840 0.098 0.000 0.804 176 L CB 1.867 43.960 42.059 0.056 0.000 1.200 176 L HN 0.326 nan 8.230 nan 0.000 0.436 177 V N 1.450 121.405 119.914 0.069 0.000 2.531 177 V HA 0.929 5.058 4.120 0.014 0.000 0.301 177 V C 0.249 176.319 176.094 -0.040 0.000 1.034 177 V CA -0.258 62.049 62.300 0.011 0.000 0.865 177 V CB 1.428 33.263 31.823 0.021 0.000 0.995 177 V HN 1.016 nan 8.190 nan 0.000 0.424 178 G N 4.681 113.457 108.800 -0.041 0.000 2.428 178 G HA2 0.472 4.440 3.960 0.014 0.000 0.304 178 G HA3 0.472 4.440 3.960 0.014 0.000 0.304 178 G C -3.090 171.790 174.900 -0.034 0.000 1.303 178 G CA -0.533 44.538 45.100 -0.048 0.000 0.825 178 G HN 0.403 nan 8.290 nan 0.000 0.484 179 P HA 0.165 nan 4.420 nan 0.000 0.232 179 P C 0.206 177.496 177.300 -0.016 0.000 1.738 179 P CA 0.412 63.501 63.100 -0.019 0.000 0.948 179 P CB -0.243 31.450 31.700 -0.013 0.000 1.943 180 T N 1.199 115.742 114.554 -0.019 0.000 2.889 180 T HA 0.301 4.659 4.350 0.014 0.000 0.291 180 T C -1.401 173.287 174.700 -0.019 0.000 0.995 180 T CA -1.842 60.246 62.100 -0.020 0.000 1.092 180 T CB 0.739 69.594 68.868 -0.021 0.000 0.954 180 T HN -0.041 nan 8.240 nan 0.000 0.506 181 P HA 0.063 nan 4.420 nan 0.000 0.220 181 P C -0.192 177.098 177.300 -0.017 0.000 1.148 181 P CA 0.609 63.699 63.100 -0.017 0.000 0.803 181 P CB 0.066 31.756 31.700 -0.018 0.000 0.782 182 V N -5.695 114.208 119.914 -0.018 0.000 3.178 182 V HA 0.487 4.616 4.120 0.014 0.000 0.302 182 V C -1.111 174.972 176.094 -0.018 0.000 1.262 182 V CA -1.409 60.881 62.300 -0.017 0.000 1.030 182 V CB 1.833 33.646 31.823 -0.016 0.000 1.074 182 V HN -0.295 nan 8.190 nan 0.000 0.438 183 N N 1.953 120.643 118.700 -0.016 0.000 2.475 183 N HA 0.525 5.273 4.740 0.014 0.000 0.267 183 N C -0.757 174.743 175.510 -0.015 0.000 1.169 183 N CA 0.272 53.312 53.050 -0.016 0.000 0.947 183 N CB 0.877 39.355 38.487 -0.015 0.000 1.061 183 N HN 0.731 nan 8.380 nan 0.000 0.466 184 I N 3.184 123.745 120.570 -0.015 0.000 2.436 184 I HA 0.296 4.474 4.170 0.014 0.000 0.289 184 I C -0.300 175.810 176.117 -0.012 0.000 1.010 184 I CA -0.752 60.538 61.300 -0.016 0.000 1.098 184 I CB 1.730 39.718 38.000 -0.020 0.000 1.266 184 I HN 0.150 nan 8.210 nan 0.000 0.434 185 I N 5.538 126.100 120.570 -0.012 0.000 2.307 185 I HA 0.359 4.537 4.170 0.014 0.000 0.289 185 I C 0.837 176.947 176.117 -0.011 0.000 1.021 185 I CA -0.011 61.284 61.300 -0.009 0.000 1.224 185 I CB 0.593 38.587 38.000 -0.010 0.000 1.376 185 I HN 0.605 nan 8.210 nan 0.000 0.470 186 G N 5.641 114.436 108.800 -0.007 0.000 2.537 186 G HA2 0.360 4.328 3.960 0.014 0.000 0.297 186 G HA3 0.360 4.328 3.960 0.014 0.000 0.297 186 G C 0.907 175.803 174.900 -0.006 0.000 1.310 186 G CA -0.522 44.573 45.100 -0.008 0.000 1.027 186 G HN 0.573 nan 8.290 nan 0.000 0.505 187 R N 0.139 120.635 120.500 -0.006 0.000 2.127 187 R HA -0.148 4.200 4.340 0.014 0.000 0.238 187 R C 2.413 178.714 176.300 0.002 0.000 1.134 187 R CA 1.481 57.579 56.100 -0.004 0.000 0.975 187 R CB -0.192 30.107 30.300 -0.003 0.000 0.865 187 R HN 0.720 nan 8.270 nan 0.000 0.447 188 N N 1.234 119.937 118.700 0.006 0.000 2.205 188 N HA -0.199 4.549 4.740 0.014 0.000 0.186 188 N C 1.534 177.051 175.510 0.012 0.000 1.015 188 N CA 1.502 54.559 53.050 0.012 0.000 0.862 188 N CB -0.263 38.235 38.487 0.018 0.000 0.986 188 N HN 0.308 nan 8.380 nan 0.000 0.429 189 L N -0.255 120.973 121.223 0.008 0.000 2.470 189 L HA 0.223 4.571 4.340 0.014 0.000 0.219 189 L C 2.405 179.275 176.870 -0.001 0.000 1.071 189 L CA -0.005 54.840 54.840 0.009 0.000 0.850 189 L CB -0.113 41.952 42.059 0.010 0.000 1.040 189 L HN -0.006 nan 8.230 nan 0.000 0.475 190 L N 0.188 121.406 121.223 -0.008 0.000 2.131 190 L HA -0.172 4.177 4.340 0.014 0.000 0.210 190 L C 2.796 179.656 176.870 -0.018 0.000 1.092 190 L CA 1.889 56.717 54.840 -0.020 0.000 0.759 190 L CB -0.897 41.149 42.059 -0.021 0.000 0.903 190 L HN 0.441 nan 8.230 nan 0.000 0.435 191 T N -3.695 110.855 114.554 -0.006 0.000 2.821 191 T HA -0.203 4.155 4.350 0.014 0.000 0.267 191 T C 1.783 176.485 174.700 0.003 0.000 1.046 191 T CA 0.791 62.889 62.100 -0.002 0.000 1.139 191 T CB -0.255 68.615 68.868 0.003 0.000 0.871 191 T HN 0.336 nan 8.240 nan 0.000 0.454 192 Q N 0.927 120.732 119.800 0.009 0.000 2.170 192 Q HA 0.025 4.373 4.340 0.014 0.000 0.203 192 Q C 2.287 178.304 176.000 0.029 0.000 0.976 192 Q CA 1.435 57.251 55.803 0.020 0.000 0.858 192 Q CB -0.428 28.325 28.738 0.025 0.000 0.907 192 Q HN 0.853 nan 8.270 nan 0.000 0.433 193 I N -4.304 116.272 120.570 0.009 0.000 3.812 193 I HA 0.345 4.523 4.170 0.014 0.000 0.320 193 I C 0.801 176.896 176.117 -0.038 0.000 1.276 193 I CA 0.493 61.792 61.300 -0.001 0.000 1.164 193 I CB 0.009 37.958 38.000 -0.084 0.000 1.009 193 I HN 0.122 nan 8.210 nan 0.000 0.431 194 G N 1.516 110.306 108.800 -0.017 0.000 2.160 194 G HA2 -0.297 3.671 3.960 0.014 0.000 0.244 194 G HA3 -0.297 3.671 3.960 0.014 0.000 0.244 194 G C 0.178 175.055 174.900 -0.038 0.000 1.022 194 G CA 0.092 45.182 45.100 -0.016 0.000 0.741 194 G HN 0.591 nan 8.290 nan 0.000 0.508 195 C N 1.689 120.959 119.300 -0.050 0.000 2.527 195 C HA 0.852 5.320 4.460 0.014 0.000 0.396 195 C C 1.127 176.101 174.990 -0.026 0.000 1.289 195 C CA 0.848 59.836 59.018 -0.050 0.000 2.047 195 C CB -0.059 27.647 27.740 -0.058 0.000 2.568 195 C HN 1.155 nan 8.230 nan 0.000 0.573 196 T N 4.306 118.849 114.554 -0.019 0.000 2.864 196 T HA 0.594 4.953 4.350 0.014 0.000 0.299 196 T C -0.953 173.751 174.700 0.006 0.000 1.166 196 T CA -0.807 61.289 62.100 -0.006 0.000 1.007 196 T CB 0.907 69.769 68.868 -0.009 0.000 1.219 196 T HN 0.609 nan 8.240 nan 0.000 0.506 197 L N 1.835 123.074 121.223 0.026 0.000 2.322 197 L HA 0.597 4.945 4.340 0.014 0.000 0.279 197 L C -0.050 176.867 176.870 0.079 0.000 1.036 197 L CA -0.898 53.982 54.840 0.067 0.000 0.807 197 L CB 1.151 43.272 42.059 0.102 0.000 1.226 197 L HN 0.692 nan 8.230 nan 0.000 0.433 198 N N 3.404 122.174 118.700 0.117 0.000 2.287 198 N HA 0.657 5.406 4.740 0.014 0.000 0.289 198 N C -1.279 174.352 175.510 0.202 0.000 1.066 198 N CA -0.309 52.779 53.050 0.063 0.000 0.841 198 N CB 2.959 41.455 38.487 0.015 0.000 1.599 198 N HN 0.437 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574