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 3cag_1_C DATA FIRST_RESID 92 DATA SEQUENCE GGTDRMARLL GELLVSTDDS GNLAVLRTPP GAAHYLASAI DRAALPQVVG DATA SEQUENCE TIAGDDTILV VAREPTTGAQ LAGMFENLR 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 92 G C 0.000 174.901 174.900 0.001 0.000 0.946 92 G CA 0.000 45.102 45.100 0.003 0.000 0.502 93 G N -0.752 108.048 108.800 0.001 0.000 2.418 93 G HA2 -0.000 3.971 3.960 0.019 0.000 0.217 93 G HA3 -0.000 3.971 3.960 0.019 0.000 0.217 93 G C 1.691 176.591 174.900 0.000 0.000 1.158 93 G CA 2.495 47.594 45.100 -0.001 0.000 0.771 93 G HN 0.787 nan 8.290 nan 0.000 0.545 94 T N 1.066 115.621 114.554 0.003 0.000 2.746 94 T HA -0.094 4.268 4.350 0.019 0.000 0.267 94 T C 1.989 176.693 174.700 0.006 0.000 1.039 94 T CA 1.407 63.511 62.100 0.006 0.000 1.142 94 T CB -0.286 68.582 68.868 0.000 0.000 0.866 94 T HN 0.246 nan 8.240 nan 0.000 0.444 95 D N 0.770 121.172 120.400 0.003 0.000 2.123 95 D HA -0.112 4.539 4.640 0.019 0.000 0.196 95 D C 2.298 178.599 176.300 0.001 0.000 0.992 95 D CA 1.014 55.016 54.000 0.003 0.000 0.833 95 D CB -0.230 40.572 40.800 0.003 0.000 0.954 95 D HN 0.331 nan 8.370 nan 0.000 0.455 96 R N 0.237 120.735 120.500 -0.004 0.000 2.081 96 R HA -0.101 4.250 4.340 0.019 0.000 0.235 96 R C 2.331 178.612 176.300 -0.031 0.000 1.131 96 R CA 0.871 56.962 56.100 -0.015 0.000 0.960 96 R CB -0.201 30.087 30.300 -0.020 0.000 0.856 96 R HN 0.058 nan 8.270 nan 0.000 0.436 97 M N 0.514 120.101 119.600 -0.023 0.000 2.086 97 M HA -0.132 4.359 4.480 0.019 0.000 0.261 97 M C 2.121 178.425 176.300 0.006 0.000 1.067 97 M CA 2.165 57.455 55.300 -0.017 0.000 1.116 97 M CB -0.622 31.993 32.600 0.025 0.000 1.348 97 M HN 0.331 nan 8.290 nan 0.000 0.407 98 A N 0.416 123.249 122.820 0.021 0.000 1.902 98 A HA -0.194 4.137 4.320 0.019 0.000 0.217 98 A C 2.160 179.754 177.584 0.016 0.000 1.181 98 A CA 1.660 53.715 52.037 0.030 0.000 0.623 98 A CB -0.677 18.337 19.000 0.024 0.000 0.818 98 A HN 0.592 nan 8.150 nan 0.000 0.443 99 R N -0.778 119.725 120.500 0.005 0.000 2.096 99 R HA -0.027 4.324 4.340 0.019 0.000 0.235 99 R C 1.950 178.250 176.300 -0.001 0.000 1.127 99 R CA 1.395 57.498 56.100 0.005 0.000 0.968 99 R CB -0.450 29.855 30.300 0.007 0.000 0.861 99 R HN 0.513 nan 8.270 nan 0.000 0.440 100 L N 0.489 121.697 121.223 -0.024 0.000 2.240 100 L HA -0.098 4.253 4.340 0.019 0.000 0.211 100 L C 2.243 179.093 176.870 -0.035 0.000 1.106 100 L CA 0.619 55.433 54.840 -0.044 0.000 0.793 100 L CB -0.225 41.753 42.059 -0.135 0.000 0.927 100 L HN 0.174 nan 8.230 nan 0.000 0.446 101 L N -0.456 120.754 121.223 -0.022 0.000 2.046 101 L HA -0.155 4.196 4.340 0.019 0.000 0.208 101 L C 2.656 179.526 176.870 0.000 0.000 1.077 101 L CA 1.478 56.311 54.840 -0.011 0.000 0.747 101 L CB -1.123 40.960 42.059 0.040 0.000 0.896 101 L HN 0.320 nan 8.230 nan 0.000 0.432 102 G N -0.630 108.176 108.800 0.010 0.000 2.422 102 G HA2 -0.302 3.670 3.960 0.019 0.000 0.218 102 G HA3 -0.302 3.670 3.960 0.019 0.000 0.218 102 G C 1.509 176.415 174.900 0.010 0.000 1.146 102 G CA 0.929 46.036 45.100 0.012 0.000 0.769 102 G HN 0.483 nan 8.290 nan 0.000 0.547 103 E N -0.517 119.690 120.200 0.011 0.000 2.170 103 E HA 0.127 4.488 4.350 0.019 0.000 0.191 103 E C 2.102 178.712 176.600 0.016 0.000 0.981 103 E CA 0.249 56.660 56.400 0.019 0.000 0.830 103 E CB -0.038 29.683 29.700 0.034 0.000 0.775 103 E HN 0.441 nan 8.360 nan 0.000 0.470 104 L N 0.474 121.699 121.223 0.003 0.000 2.781 104 L HA 0.241 4.592 4.340 0.019 0.000 0.245 104 L C 0.149 177.002 176.870 -0.029 0.000 1.118 104 L CA -0.389 54.449 54.840 -0.003 0.000 0.918 104 L CB 0.783 42.843 42.059 0.001 0.000 1.246 104 L HN 0.114 nan 8.230 nan 0.000 0.526 105 L N 0.512 121.714 121.223 -0.034 0.000 2.312 105 L HA 0.183 4.534 4.340 0.019 0.000 0.287 105 L C 0.862 177.716 176.870 -0.027 0.000 1.091 105 L CA 0.409 55.220 54.840 -0.048 0.000 0.846 105 L CB 1.153 43.181 42.059 -0.052 0.000 1.219 105 L HN -0.187 nan 8.230 nan 0.000 0.439 106 V N 2.729 122.625 119.914 -0.029 0.000 2.346 106 V HA 0.050 4.181 4.120 0.019 0.000 0.244 106 V C 1.001 177.086 176.094 -0.015 0.000 1.037 106 V CA 1.422 63.712 62.300 -0.018 0.000 1.029 106 V CB -0.404 31.408 31.823 -0.019 0.000 0.663 106 V HN 0.925 nan 8.190 nan 0.000 0.454 107 S N -1.218 114.469 115.700 -0.021 0.000 2.615 107 S HA 0.622 5.103 4.470 0.019 0.000 0.269 107 S C -0.633 173.956 174.600 -0.017 0.000 1.161 107 S CA -0.056 58.137 58.200 -0.012 0.000 0.817 107 S CB 2.231 65.426 63.200 -0.009 0.000 1.131 107 S HN 0.464 nan 8.310 nan 0.000 0.467 108 T N -1.255 113.300 114.554 0.002 0.000 2.906 108 T HA 0.855 5.216 4.350 0.019 0.000 0.295 108 T C -1.466 173.245 174.700 0.018 0.000 1.075 108 T CA -0.399 61.708 62.100 0.012 0.000 1.005 108 T CB 2.009 70.909 68.868 0.053 0.000 1.136 108 T HN 0.761 nan 8.240 nan 0.000 0.498 109 D N -0.666 119.746 120.400 0.021 0.000 2.713 109 D HA 0.439 5.090 4.640 0.019 0.000 0.306 109 D C -1.920 174.397 176.300 0.027 0.000 1.299 109 D CA -0.111 53.901 54.000 0.020 0.000 0.823 109 D CB 2.499 43.304 40.800 0.008 0.000 1.353 109 D HN 0.931 nan 8.370 nan 0.000 0.447 110 D N -1.205 119.208 120.400 0.023 0.000 2.622 110 D HA 0.475 5.126 4.640 0.019 0.000 0.255 110 D C -1.516 174.794 176.300 0.017 0.000 1.246 110 D CA -0.421 53.595 54.000 0.026 0.000 0.795 110 D CB 1.674 42.493 40.800 0.032 0.000 1.369 110 D HN 0.160 nan 8.370 nan 0.000 0.425 111 S N 0.096 115.806 115.700 0.017 0.000 2.616 111 S HA 0.549 5.030 4.470 0.019 0.000 0.276 111 S C 0.427 175.035 174.600 0.012 0.000 1.159 111 S CA 0.799 59.007 58.200 0.012 0.000 1.000 111 S CB 0.496 63.702 63.200 0.009 0.000 1.117 111 S HN 1.379 nan 8.310 nan 0.000 0.464 112 G N 5.392 114.198 108.800 0.010 0.000 2.622 112 G HA2 -0.381 3.590 3.960 0.019 0.000 0.307 112 G HA3 -0.381 3.590 3.960 0.019 0.000 0.307 112 G C 0.576 175.483 174.900 0.012 0.000 1.226 112 G CA 0.697 45.803 45.100 0.009 0.000 0.997 112 G HN 1.392 nan 8.290 nan 0.000 0.551 113 N N 1.349 120.056 118.700 0.012 0.000 2.515 113 N HA 0.128 4.879 4.740 0.019 0.000 0.191 113 N C 0.626 176.150 175.510 0.023 0.000 1.182 113 N CA 0.683 53.742 53.050 0.015 0.000 0.879 113 N CB -0.193 38.302 38.487 0.013 0.000 0.984 113 N HN 0.651 nan 8.380 nan 0.000 0.453 114 L N 0.297 121.535 121.223 0.025 0.000 2.346 114 L HA 0.708 5.060 4.340 0.019 0.000 0.276 114 L C -0.279 176.617 176.870 0.042 0.000 1.006 114 L CA -1.182 53.677 54.840 0.031 0.000 0.817 114 L CB 1.900 43.971 42.059 0.020 0.000 1.272 114 L HN -0.044 nan 8.230 nan 0.000 0.421 115 A N 3.116 125.975 122.820 0.064 0.000 2.317 115 A HA 0.767 5.098 4.320 0.019 0.000 0.327 115 A C -0.649 176.957 177.584 0.036 0.000 1.178 115 A CA -0.489 51.596 52.037 0.080 0.000 0.817 115 A CB 1.488 20.597 19.000 0.182 0.000 1.189 115 A HN 0.417 nan 8.150 nan 0.000 0.489 116 V N 4.076 123.998 119.914 0.014 0.000 2.350 116 V HA 0.338 4.469 4.120 0.019 0.000 0.285 116 V C -0.392 175.674 176.094 -0.045 0.000 1.014 116 V CA -0.162 62.126 62.300 -0.020 0.000 0.831 116 V CB 0.823 32.639 31.823 -0.012 0.000 1.000 116 V HN 0.738 nan 8.190 nan 0.000 0.433 117 L N 5.702 126.867 121.223 -0.096 0.000 2.307 117 L HA 0.690 5.041 4.340 0.019 0.000 0.284 117 L C 0.034 176.840 176.870 -0.106 0.000 1.023 117 L CA -0.751 54.008 54.840 -0.135 0.000 0.810 117 L CB 1.519 43.420 42.059 -0.264 0.000 1.231 117 L HN 0.456 nan 8.230 nan 0.000 0.423 118 R N 1.596 122.047 120.500 -0.082 0.000 2.532 118 R HA 0.646 4.998 4.340 0.019 0.000 0.295 118 R C -0.149 176.111 176.300 -0.066 0.000 0.968 118 R CA -0.466 55.595 56.100 -0.066 0.000 0.916 118 R CB 2.064 32.339 30.300 -0.043 0.000 1.124 118 R HN 0.788 nan 8.270 nan 0.000 0.463 119 T N -1.025 113.493 114.554 -0.061 0.000 2.864 119 T HA 0.638 4.999 4.350 0.019 0.000 0.289 119 T C -2.652 172.030 174.700 -0.030 0.000 1.082 119 T CA -2.280 59.791 62.100 -0.048 0.000 1.009 119 T CB 2.113 70.948 68.868 -0.056 0.000 1.234 119 T HN 0.143 nan 8.240 nan 0.000 0.526 120 P HA 0.317 nan 4.420 nan 0.000 0.271 120 P C -2.621 174.674 177.300 -0.008 0.000 1.233 120 P CA -1.109 61.987 63.100 -0.007 0.000 0.789 120 P CB -0.804 30.898 31.700 0.004 0.000 0.951 121 P HA 0.037 nan 4.420 nan 0.000 0.264 121 P C 0.977 178.285 177.300 0.012 0.000 1.193 121 P CA 1.466 64.566 63.100 -0.000 0.000 0.763 121 P CB -0.063 31.638 31.700 0.003 0.000 0.810 122 G N 2.872 111.684 108.800 0.020 0.000 2.234 122 G HA2 -0.339 3.632 3.960 0.019 0.000 0.260 122 G HA3 -0.339 3.632 3.960 0.019 0.000 0.260 122 G C 1.013 175.960 174.900 0.078 0.000 0.987 122 G CA 0.335 45.473 45.100 0.063 0.000 0.625 122 G HN 0.696 nan 8.290 nan 0.000 0.532 123 A N 0.189 123.028 122.820 0.032 0.000 2.218 123 A HA 0.721 5.053 4.320 0.019 0.000 0.209 123 A C 2.556 180.151 177.584 0.018 0.000 1.168 123 A CA 1.606 53.679 52.037 0.061 0.000 0.804 123 A CB -0.435 18.597 19.000 0.053 0.000 0.834 123 A HN 1.700 nan 8.150 nan 0.000 0.482 124 A N -0.033 122.718 122.820 -0.116 0.000 1.908 124 A HA -0.208 4.123 4.320 0.019 0.000 0.218 124 A C 1.955 179.429 177.584 -0.183 0.000 1.181 124 A CA 1.606 53.518 52.037 -0.207 0.000 0.627 124 A CB -0.938 17.874 19.000 -0.314 0.000 0.818 124 A HN 0.664 nan 8.150 nan 0.000 0.445 125 H N -2.731 116.365 119.070 0.044 0.000 2.421 125 H HA -0.153 4.416 4.556 0.020 0.000 0.298 125 H C 1.949 177.344 175.328 0.111 0.000 1.087 125 H CA 1.713 57.796 56.048 0.058 0.000 1.330 125 H CB -0.467 29.329 29.762 0.057 0.000 1.388 125 H HN 0.788 nan 8.280 nan 0.000 0.526 126 Y N 0.829 121.183 120.300 0.090 0.000 2.206 126 Y HA -0.144 4.418 4.550 0.021 0.000 0.292 126 Y C 2.553 178.459 175.900 0.010 0.000 1.123 126 Y CA 0.317 58.445 58.100 0.047 0.000 1.142 126 Y CB -0.022 38.459 38.460 0.036 0.000 1.006 126 Y HN 0.041 nan 8.280 nan 0.000 0.518 127 L N 0.891 122.074 121.223 -0.066 0.000 2.046 127 L HA -0.106 4.245 4.340 0.019 0.000 0.208 127 L C 2.416 179.197 176.870 -0.149 0.000 1.077 127 L CA 2.103 56.837 54.840 -0.177 0.000 0.747 127 L CB -1.217 40.763 42.059 -0.133 0.000 0.896 127 L HN 0.267 nan 8.230 nan 0.000 0.432 128 A N -1.542 121.223 122.820 -0.091 0.000 1.933 128 A HA -0.240 4.092 4.320 0.019 0.000 0.218 128 A C 2.531 180.093 177.584 -0.037 0.000 1.175 128 A CA 1.902 53.899 52.037 -0.067 0.000 0.628 128 A CB -1.177 17.799 19.000 -0.041 0.000 0.814 128 A HN 0.546 nan 8.150 nan 0.000 0.444 129 S N -0.331 115.359 115.700 -0.017 0.000 2.370 129 S HA -0.112 4.369 4.470 0.019 0.000 0.226 129 S C 2.126 176.694 174.600 -0.055 0.000 1.033 129 S CA 1.767 59.962 58.200 -0.007 0.000 1.011 129 S CB -0.458 62.767 63.200 0.042 0.000 0.852 129 S HN 0.844 nan 8.310 nan 0.000 0.457 130 A N 1.049 123.789 122.820 -0.133 0.000 1.929 130 A HA 0.097 4.429 4.320 0.019 0.000 0.216 130 A C 2.116 179.668 177.584 -0.054 0.000 1.176 130 A CA 1.273 53.230 52.037 -0.133 0.000 0.628 130 A CB -0.664 18.199 19.000 -0.227 0.000 0.816 130 A HN 0.622 nan 8.150 nan 0.000 0.444 131 I N 0.015 120.561 120.570 -0.040 0.000 2.179 131 I HA -0.245 3.936 4.170 0.019 0.000 0.242 131 I C 1.900 178.039 176.117 0.037 0.000 1.088 131 I CA 1.499 62.818 61.300 0.031 0.000 1.357 131 I CB -0.497 37.520 38.000 0.030 0.000 1.051 131 I HN 0.235 nan 8.210 nan 0.000 0.409 132 D N 0.880 121.290 120.400 0.016 0.000 2.104 132 D HA -0.171 4.480 4.640 0.019 0.000 0.194 132 D C 2.321 178.631 176.300 0.016 0.000 0.994 132 D CA 1.293 55.305 54.000 0.021 0.000 0.830 132 D CB -0.303 40.508 40.800 0.017 0.000 0.959 132 D HN 0.298 nan 8.370 nan 0.000 0.452 133 R N 0.458 120.961 120.500 0.006 0.000 2.148 133 R HA 0.040 4.392 4.340 0.019 0.000 0.227 133 R C 2.131 178.436 176.300 0.007 0.000 1.103 133 R CA 0.917 57.020 56.100 0.005 0.000 0.983 133 R CB -0.136 30.162 30.300 -0.002 0.000 0.874 133 R HN 0.085 nan 8.270 nan 0.000 0.451 134 A N 1.140 123.966 122.820 0.011 0.000 2.066 134 A HA 0.150 4.481 4.320 0.019 0.000 0.218 134 A C 1.290 178.883 177.584 0.014 0.000 1.157 134 A CA 0.779 52.825 52.037 0.015 0.000 0.670 134 A CB -0.144 18.873 19.000 0.028 0.000 0.804 134 A HN 0.332 nan 8.150 nan 0.000 0.453 135 A N -1.222 121.609 122.820 0.018 0.000 2.610 135 A HA -0.142 4.189 4.320 0.019 0.000 0.299 135 A C 0.180 177.770 177.584 0.009 0.000 1.487 135 A CA 0.783 52.828 52.037 0.014 0.000 0.743 135 A CB -2.479 16.526 19.000 0.009 0.000 1.070 135 A HN 0.593 nan 8.150 nan 0.000 0.439 136 L N 0.072 121.303 121.223 0.013 0.000 2.513 136 L HA 0.119 4.471 4.340 0.019 0.000 0.272 136 L C -0.260 176.604 176.870 -0.009 0.000 1.187 136 L CA -1.097 53.739 54.840 -0.006 0.000 0.895 136 L CB 0.211 42.261 42.059 -0.015 0.000 1.147 136 L HN 0.310 nan 8.230 nan 0.000 0.483 137 P HA -0.178 nan 4.420 nan 0.000 0.219 137 P C 0.866 178.154 177.300 -0.019 0.000 1.146 137 P CA 1.088 64.178 63.100 -0.016 0.000 0.808 137 P CB 0.285 31.973 31.700 -0.019 0.000 0.779 138 Q N -0.666 119.114 119.800 -0.033 0.000 2.436 138 Q HA 0.047 4.398 4.340 0.019 0.000 0.209 138 Q C 0.430 176.421 176.000 -0.014 0.000 0.965 138 Q CA 0.543 56.323 55.803 -0.038 0.000 0.910 138 Q CB -0.268 28.422 28.738 -0.080 0.000 0.980 138 Q HN 0.141 nan 8.270 nan 0.000 0.491 139 V N 0.404 120.320 119.914 0.004 0.000 2.378 139 V HA 0.129 4.260 4.120 0.019 0.000 0.288 139 V C 0.896 177.007 176.094 0.028 0.000 1.016 139 V CA -0.387 61.934 62.300 0.034 0.000 0.840 139 V CB 1.703 33.569 31.823 0.072 0.000 0.994 139 V HN -0.096 nan 8.190 nan 0.000 0.431 140 V N 3.760 123.690 119.914 0.027 0.000 2.323 140 V HA 0.255 4.386 4.120 0.019 0.000 0.244 140 V C 1.187 177.296 176.094 0.025 0.000 1.041 140 V CA 1.958 64.270 62.300 0.021 0.000 1.025 140 V CB -0.470 31.364 31.823 0.018 0.000 0.656 140 V HN 1.006 nan 8.190 nan 0.000 0.451 141 G N -1.042 107.777 108.800 0.032 0.000 2.451 141 G HA2 0.528 4.499 3.960 0.019 0.000 0.292 141 G HA3 0.528 4.499 3.960 0.019 0.000 0.292 141 G C -0.961 173.959 174.900 0.033 0.000 1.427 141 G CA 0.162 45.281 45.100 0.030 0.000 0.792 141 G HN 0.296 nan 8.290 nan 0.000 0.498 142 T N -1.969 112.601 114.554 0.025 0.000 2.906 142 T HA 0.789 5.151 4.350 0.019 0.000 0.295 142 T C -0.798 173.909 174.700 0.012 0.000 1.061 142 T CA -0.682 61.426 62.100 0.014 0.000 1.000 142 T CB 1.926 70.795 68.868 0.003 0.000 1.103 142 T HN 0.578 nan 8.240 nan 0.000 0.486 143 I N 1.666 122.237 120.570 0.002 0.000 2.498 143 I HA 0.628 4.809 4.170 0.019 0.000 0.290 143 I C 0.032 176.138 176.117 -0.017 0.000 1.032 143 I CA -1.170 60.134 61.300 0.007 0.000 1.073 143 I CB 1.927 39.935 38.000 0.014 0.000 1.251 143 I HN 1.000 nan 8.210 nan 0.000 0.426 144 A N 4.463 127.276 122.820 -0.010 0.000 2.305 144 A HA 0.807 5.138 4.320 0.019 0.000 0.322 144 A C 0.322 177.842 177.584 -0.106 0.000 1.187 144 A CA -0.143 51.834 52.037 -0.099 0.000 0.825 144 A CB 0.990 19.901 19.000 -0.147 0.000 1.164 144 A HN 0.845 nan 8.150 nan 0.000 0.498 145 G N 0.409 109.114 108.800 -0.158 0.000 3.329 145 G HA2 0.317 4.288 3.960 0.019 0.000 0.180 145 G HA3 0.317 4.288 3.960 0.019 0.000 0.180 145 G C 0.438 175.188 174.900 -0.249 0.000 1.640 145 G CA 0.866 45.903 45.100 -0.105 0.000 1.018 145 G HN 0.656 nan 8.290 nan 0.000 0.581 146 D N -1.288 119.036 120.400 -0.126 0.000 2.338 146 D HA 0.036 4.688 4.640 0.019 0.000 0.224 146 D C 1.175 177.402 176.300 -0.122 0.000 0.967 146 D CA 1.232 55.173 54.000 -0.099 0.000 0.896 146 D CB 0.327 41.132 40.800 0.007 0.000 1.028 146 D HN 0.304 nan 8.370 nan 0.000 0.493 147 D N -1.583 118.760 120.400 -0.094 0.000 2.539 147 D HA 0.157 4.808 4.640 0.019 0.000 0.232 147 D C -0.592 175.658 176.300 -0.083 0.000 1.256 147 D CA -0.105 53.850 54.000 -0.076 0.000 0.810 147 D CB 0.409 41.183 40.800 -0.042 0.000 1.090 147 D HN -0.096 nan 8.370 nan 0.000 0.519 148 T N 0.503 114.997 114.554 -0.100 0.000 2.916 148 T HA 0.590 4.951 4.350 0.019 0.000 0.298 148 T C -0.512 174.121 174.700 -0.110 0.000 1.031 148 T CA -0.536 61.510 62.100 -0.089 0.000 0.993 148 T CB 1.912 70.744 68.868 -0.060 0.000 1.045 148 T HN 0.014 nan 8.240 nan 0.000 0.454 149 I N 2.661 123.165 120.570 -0.110 0.000 2.465 149 I HA 0.426 4.607 4.170 0.019 0.000 0.291 149 I C -1.072 174.997 176.117 -0.080 0.000 1.014 149 I CA -1.040 60.195 61.300 -0.109 0.000 1.093 149 I CB 1.893 39.804 38.000 -0.147 0.000 1.267 149 I HN 0.290 nan 8.210 nan 0.000 0.431 150 L N 7.497 128.690 121.223 -0.050 0.000 2.264 150 L HA 0.439 4.790 4.340 0.019 0.000 0.289 150 L C -0.429 176.434 176.870 -0.011 0.000 1.044 150 L CA -0.247 54.578 54.840 -0.025 0.000 0.807 150 L CB 1.414 43.467 42.059 -0.011 0.000 1.192 150 L HN 0.275 nan 8.230 nan 0.000 0.425 151 V N 5.831 125.750 119.914 0.009 0.000 2.370 151 V HA 0.395 4.527 4.120 0.019 0.000 0.283 151 V C -0.165 175.969 176.094 0.066 0.000 1.023 151 V CA -0.796 61.536 62.300 0.054 0.000 0.857 151 V CB 1.682 33.583 31.823 0.130 0.000 0.985 151 V HN 0.400 nan 8.190 nan 0.000 0.443 152 V N 4.741 124.688 119.914 0.054 0.000 2.383 152 V HA 0.597 4.728 4.120 0.019 0.000 0.275 152 V C 0.722 176.842 176.094 0.044 0.000 1.036 152 V CA -0.462 61.862 62.300 0.041 0.000 0.889 152 V CB 1.390 33.230 31.823 0.028 0.000 0.985 152 V HN 0.979 nan 8.190 nan 0.000 0.459 153 A N 5.374 128.216 122.820 0.037 0.000 2.401 153 A HA 0.516 4.848 4.320 0.019 0.000 0.259 153 A C 0.410 178.002 177.584 0.014 0.000 1.103 153 A CA -0.390 51.663 52.037 0.026 0.000 0.789 153 A CB 0.126 19.137 19.000 0.019 0.000 1.035 153 A HN 0.881 nan 8.150 nan 0.000 0.491 154 R N 2.419 122.923 120.500 0.007 0.000 2.248 154 R HA 0.188 4.540 4.340 0.019 0.000 0.328 154 R C -0.425 175.874 176.300 -0.002 0.000 1.067 154 R CA -0.097 56.004 56.100 0.003 0.000 0.924 154 R CB 0.210 30.510 30.300 -0.000 0.000 1.013 154 R HN 0.824 nan 8.270 nan 0.000 0.454 155 E N 5.072 125.272 120.200 -0.000 0.000 2.442 155 E HA -0.024 4.337 4.350 0.019 0.000 0.262 155 E C -1.432 175.165 176.600 -0.005 0.000 1.004 155 E CA -1.165 55.234 56.400 -0.002 0.000 0.928 155 E CB 0.693 30.392 29.700 -0.000 0.000 0.937 155 E HN 0.563 nan 8.360 nan 0.000 0.446 156 P HA 0.010 nan 4.420 nan 0.000 0.255 156 P C -0.342 176.952 177.300 -0.009 0.000 1.248 156 P CA 0.060 63.156 63.100 -0.007 0.000 0.807 156 P CB 0.305 32.000 31.700 -0.008 0.000 1.150 157 T N 1.467 116.014 114.554 -0.012 0.000 2.928 157 T HA 0.236 4.597 4.350 0.019 0.000 0.305 157 T C 0.801 175.496 174.700 -0.009 0.000 1.035 157 T CA 0.352 62.442 62.100 -0.017 0.000 1.145 157 T CB 0.408 69.260 68.868 -0.027 0.000 0.963 157 T HN 0.268 nan 8.240 nan 0.000 0.545 158 T N 0.045 114.594 114.554 -0.008 0.000 2.927 158 T HA 0.533 4.894 4.350 0.019 0.000 0.281 158 T C 1.778 176.482 174.700 0.007 0.000 0.998 158 T CA -0.428 61.672 62.100 0.000 0.000 1.019 158 T CB 1.368 70.236 68.868 0.000 0.000 1.061 158 T HN 0.488 nan 8.240 nan 0.000 0.518 159 G N 0.298 109.109 108.800 0.018 0.000 2.440 159 G HA2 -0.066 3.906 3.960 0.019 0.000 0.218 159 G HA3 -0.066 3.906 3.960 0.019 0.000 0.218 159 G C 1.743 176.664 174.900 0.035 0.000 1.154 159 G CA 0.855 45.976 45.100 0.034 0.000 0.767 159 G HN 1.115 nan 8.290 nan 0.000 0.552 160 A N 0.458 123.291 122.820 0.021 0.000 1.908 160 A HA -0.130 4.201 4.320 0.019 0.000 0.218 160 A C 2.358 179.947 177.584 0.009 0.000 1.181 160 A CA 2.053 54.100 52.037 0.017 0.000 0.627 160 A CB -0.457 18.549 19.000 0.010 0.000 0.818 160 A HN 0.480 nan 8.150 nan 0.000 0.445 161 Q N -1.201 118.596 119.800 -0.005 0.000 2.079 161 Q HA -0.101 4.250 4.340 0.019 0.000 0.200 161 Q C 2.020 177.986 176.000 -0.057 0.000 0.974 161 Q CA 1.162 56.949 55.803 -0.028 0.000 0.840 161 Q CB -0.295 28.423 28.738 -0.034 0.000 0.898 161 Q HN 0.490 nan 8.270 nan 0.000 0.430 162 L N 0.690 121.885 121.223 -0.047 0.000 2.012 162 L HA -0.191 4.160 4.340 0.019 0.000 0.210 162 L C 2.237 179.088 176.870 -0.032 0.000 1.073 162 L CA 2.130 56.913 54.840 -0.095 0.000 0.748 162 L CB -1.005 41.069 42.059 0.025 0.000 0.891 162 L HN 0.185 nan 8.230 nan 0.000 0.431 163 A N -1.132 121.750 122.820 0.104 0.000 1.930 163 A HA -0.052 4.279 4.320 0.019 0.000 0.217 163 A C 2.358 180.006 177.584 0.106 0.000 1.175 163 A CA 1.447 53.593 52.037 0.180 0.000 0.627 163 A CB -1.317 17.752 19.000 0.114 0.000 0.815 163 A HN 0.476 nan 8.150 nan 0.000 0.443 164 G N -0.759 108.058 108.800 0.029 0.000 2.422 164 G HA2 -0.247 3.724 3.960 0.019 0.000 0.218 164 G HA3 -0.247 3.724 3.960 0.019 0.000 0.218 164 G C 1.633 176.518 174.900 -0.025 0.000 1.146 164 G CA 1.153 46.255 45.100 0.004 0.000 0.769 164 G HN 0.464 nan 8.290 nan 0.000 0.547 165 M N -0.568 118.972 119.600 -0.100 0.000 2.067 165 M HA -0.016 4.475 4.480 0.019 0.000 0.260 165 M C 2.334 178.538 176.300 -0.161 0.000 1.069 165 M CA 1.538 56.722 55.300 -0.193 0.000 1.117 165 M CB -0.223 32.157 32.600 -0.366 0.000 1.334 165 M HN 0.215 nan 8.290 nan 0.000 0.407 166 F N 1.051 120.994 119.950 -0.012 0.000 2.134 166 F HA -0.208 4.317 4.527 -0.003 0.000 0.299 166 F C 2.559 178.351 175.800 -0.012 0.000 1.097 166 F CA 1.275 59.267 58.000 -0.014 0.000 1.264 166 F CB -0.955 38.035 39.000 -0.016 0.000 1.001 166 F HN 0.212 nan 8.300 nan 0.000 0.479 167 E N 0.040 120.341 120.200 0.168 0.000 2.110 167 E HA -0.237 4.124 4.350 0.019 0.000 0.193 167 E C 2.079 178.713 176.600 0.055 0.000 0.988 167 E CA 0.897 57.352 56.400 0.091 0.000 0.804 167 E CB -0.767 28.970 29.700 0.062 0.000 0.745 167 E HN 0.485 nan 8.360 nan 0.000 0.458 168 N N 0.564 119.284 118.700 0.033 0.000 2.244 168 N HA -0.108 4.643 4.740 0.019 0.000 0.183 168 N C 1.811 177.332 175.510 0.019 0.000 1.016 168 N CA 0.519 53.577 53.050 0.013 0.000 0.866 168 N CB 0.100 38.580 38.487 -0.011 0.000 0.980 168 N HN 0.158 nan 8.380 nan 0.000 0.430 169 L N 0.346 121.590 121.223 0.035 0.000 2.446 169 L HA 0.099 4.450 4.340 0.019 0.000 0.219 169 L C 1.776 178.674 176.870 0.048 0.000 1.116 169 L CA -0.054 54.810 54.840 0.040 0.000 0.844 169 L CB -0.157 41.936 42.059 0.056 0.000 0.970 169 L HN 0.112 nan 8.230 nan 0.000 0.457 170 R N 0.000 120.533 120.500 0.056 0.000 2.786 170 R HA 0.000 4.351 4.340 0.019 0.000 0.208 170 R CA 0.000 56.126 56.100 0.043 0.000 0.921 170 R CB 0.000 30.326 30.300 0.043 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535