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 2zfz_1_F DATA FIRST_RESID 95 DATA SEQUENCE DRMARLLGEL LVSTDDSGNL AVLRTPPGAA HYLASAIDRA ALPQVVGTIA DATA SEQUENCE GDDTILVVAR EPTTGAQLAG MFENLR 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 95 D HA 0.000 nan 4.640 nan 0.000 0.000 95 D C 0.000 176.291 176.300 -0.015 0.000 0.000 95 D CA 0.000 54.019 54.000 0.032 0.000 0.000 95 D CB 0.000 40.839 40.800 0.064 0.000 0.000 96 R N 2.760 123.250 120.500 -0.016 0.000 2.410 96 R HA 0.296 4.636 4.340 0.000 0.000 0.288 96 R C 1.279 177.556 176.300 -0.038 0.000 1.051 96 R CA -0.518 55.571 56.100 -0.018 0.000 1.021 96 R CB 0.600 30.898 30.300 -0.004 0.000 1.032 96 R HN 0.726 nan 8.270 nan 0.000 0.481 97 M N 2.139 121.722 119.600 -0.028 0.000 2.108 97 M HA -0.266 4.214 4.480 0.000 0.000 0.257 97 M C 1.491 177.791 176.300 -0.000 0.000 1.071 97 M CA 2.600 57.889 55.300 -0.018 0.000 1.093 97 M CB -0.126 32.494 32.600 0.033 0.000 1.345 97 M HN 0.718 nan 8.290 nan 0.000 0.403 98 A N -0.244 122.581 122.820 0.008 0.000 2.067 98 A HA -0.141 4.179 4.320 0.000 0.000 0.219 98 A C 1.944 179.530 177.584 0.004 0.000 1.158 98 A CA 1.581 53.626 52.037 0.013 0.000 0.661 98 A CB -0.437 18.569 19.000 0.009 0.000 0.801 98 A HN 0.587 nan 8.150 nan 0.000 0.452 99 R N -0.881 119.614 120.500 -0.008 0.000 2.112 99 R HA 0.284 4.624 4.340 0.000 0.000 0.216 99 R C 1.821 178.106 176.300 -0.025 0.000 1.080 99 R CA 0.611 56.706 56.100 -0.010 0.000 0.996 99 R CB -0.258 30.039 30.300 -0.005 0.000 0.902 99 R HN 0.470 nan 8.270 nan 0.000 0.449 100 L N 0.292 121.479 121.223 -0.060 0.000 2.240 100 L HA -0.048 4.292 4.340 0.000 0.000 0.211 100 L C 1.873 178.695 176.870 -0.080 0.000 1.106 100 L CA 0.693 55.468 54.840 -0.108 0.000 0.793 100 L CB -0.294 41.617 42.059 -0.246 0.000 0.927 100 L HN 0.195 nan 8.230 nan 0.000 0.446 101 L N -0.207 120.989 121.223 -0.044 0.000 2.012 101 L HA -0.183 4.157 4.340 0.000 0.000 0.210 101 L C 2.686 179.550 176.870 -0.010 0.000 1.073 101 L CA 1.654 56.483 54.840 -0.019 0.000 0.748 101 L CB -1.159 40.928 42.059 0.046 0.000 0.891 101 L HN 0.318 nan 8.230 nan 0.000 0.431 102 G N -0.726 108.074 108.800 -0.001 0.000 2.446 102 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 102 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 102 G C 1.484 176.385 174.900 0.000 0.000 1.168 102 G CA 0.914 46.016 45.100 0.003 0.000 0.771 102 G HN 0.480 nan 8.290 nan 0.000 0.551 103 E N -0.211 119.987 120.200 -0.003 0.000 2.106 103 E HA 0.014 4.364 4.350 0.000 0.000 0.192 103 E C 2.169 178.774 176.600 0.008 0.000 0.984 103 E CA 0.560 56.965 56.400 0.009 0.000 0.806 103 E CB -0.102 29.610 29.700 0.020 0.000 0.750 103 E HN 0.481 nan 8.360 nan 0.000 0.458 104 L N 0.494 121.709 121.223 -0.014 0.000 2.701 104 L HA 0.266 4.606 4.340 0.000 0.000 0.238 104 L C 0.500 177.353 176.870 -0.030 0.000 1.106 104 L CA -0.283 54.548 54.840 -0.016 0.000 0.898 104 L CB 0.586 42.617 42.059 -0.047 0.000 1.188 104 L HN 0.048 nan 8.230 nan 0.000 0.508 105 L N 0.372 121.575 121.223 -0.034 0.000 2.313 105 L HA 0.126 4.466 4.340 0.000 0.000 0.282 105 L C 1.180 178.039 176.870 -0.019 0.000 1.092 105 L CA -0.326 54.492 54.840 -0.037 0.000 0.831 105 L CB 1.979 44.018 42.059 -0.033 0.000 1.159 105 L HN -0.099 nan 8.230 nan 0.000 0.442 106 V N 1.888 121.790 119.914 -0.020 0.000 2.379 106 V HA -0.036 4.084 4.120 0.000 0.000 0.243 106 V C 0.856 176.944 176.094 -0.010 0.000 1.035 106 V CA 1.340 63.633 62.300 -0.011 0.000 1.035 106 V CB 0.432 32.249 31.823 -0.011 0.000 0.673 106 V HN 0.916 nan 8.190 nan 0.000 0.457 107 S N -1.007 114.683 115.700 -0.016 0.000 2.570 107 S HA 0.597 5.067 4.470 0.000 0.000 0.270 107 S C -0.624 173.968 174.600 -0.013 0.000 1.149 107 S CA -0.142 58.053 58.200 -0.009 0.000 0.837 107 S CB 2.161 65.357 63.200 -0.006 0.000 1.124 107 S HN 0.423 nan 8.310 nan 0.000 0.465 108 T N -0.823 113.735 114.554 0.007 0.000 2.887 108 T HA 0.840 5.190 4.350 0.000 0.000 0.288 108 T C -1.185 173.529 174.700 0.023 0.000 1.021 108 T CA -0.390 61.722 62.100 0.020 0.000 1.000 108 T CB 1.842 70.752 68.868 0.070 0.000 1.034 108 T HN 0.754 nan 8.240 nan 0.000 0.467 109 D N -0.355 120.060 120.400 0.025 0.000 2.768 109 D HA 0.396 5.037 4.640 0.000 0.000 0.327 109 D C -1.907 174.412 176.300 0.030 0.000 1.302 109 D CA -0.155 53.859 54.000 0.023 0.000 0.897 109 D CB 2.470 43.277 40.800 0.010 0.000 1.420 109 D HN 0.902 nan 8.370 nan 0.000 0.494 110 D N -0.987 119.427 120.400 0.024 0.000 2.623 110 D HA 0.456 5.096 4.640 0.000 0.000 0.241 110 D C -1.554 174.755 176.300 0.016 0.000 1.241 110 D CA -0.380 53.636 54.000 0.026 0.000 0.788 110 D CB 1.722 42.542 40.800 0.032 0.000 1.413 110 D HN 0.167 nan 8.370 nan 0.000 0.429 111 S N 0.038 115.748 115.700 0.015 0.000 2.603 111 S HA 0.590 5.060 4.470 0.000 0.000 0.274 111 S C 0.452 175.059 174.600 0.011 0.000 1.168 111 S CA 0.771 58.977 58.200 0.011 0.000 0.963 111 S CB 0.833 64.037 63.200 0.007 0.000 1.078 111 S HN 1.347 nan 8.310 nan 0.000 0.477 112 G N 5.033 113.839 108.800 0.009 0.000 2.651 112 G HA2 -0.371 3.589 3.960 0.000 0.000 0.315 112 G HA3 -0.371 3.589 3.960 0.000 0.000 0.315 112 G C 0.473 175.379 174.900 0.011 0.000 1.258 112 G CA 0.757 45.862 45.100 0.009 0.000 1.002 112 G HN 1.423 nan 8.290 nan 0.000 0.551 113 N N 1.198 119.905 118.700 0.011 0.000 2.434 113 N HA 0.197 4.937 4.740 0.000 0.000 0.196 113 N C 0.442 175.965 175.510 0.022 0.000 1.183 113 N CA 0.490 53.549 53.050 0.014 0.000 0.849 113 N CB -0.191 38.303 38.487 0.011 0.000 0.992 113 N HN 0.629 nan 8.380 nan 0.000 0.460 114 L N 0.354 121.591 121.223 0.023 0.000 2.341 114 L HA 0.671 5.011 4.340 0.000 0.000 0.278 114 L C -0.128 176.767 176.870 0.042 0.000 1.005 114 L CA -1.201 53.656 54.840 0.029 0.000 0.818 114 L CB 1.866 43.935 42.059 0.015 0.000 1.259 114 L HN -0.023 nan 8.230 nan 0.000 0.418 115 A N 3.415 126.276 122.820 0.069 0.000 2.309 115 A HA 0.699 5.019 4.320 0.000 0.000 0.298 115 A C -0.471 177.127 177.584 0.024 0.000 1.165 115 A CA -0.413 51.675 52.037 0.086 0.000 0.821 115 A CB 0.997 20.126 19.000 0.215 0.000 1.102 115 A HN 0.428 nan 8.150 nan 0.000 0.500 116 V N 4.427 124.344 119.914 0.004 0.000 2.350 116 V HA 0.337 4.457 4.120 0.000 0.000 0.285 116 V C -0.336 175.725 176.094 -0.054 0.000 1.014 116 V CA -0.148 62.134 62.300 -0.029 0.000 0.831 116 V CB 0.795 32.609 31.823 -0.015 0.000 1.000 116 V HN 0.740 nan 8.190 nan 0.000 0.433 117 L N 5.109 126.269 121.223 -0.106 0.000 2.317 117 L HA 0.688 5.028 4.340 0.000 0.000 0.281 117 L C 0.017 176.827 176.870 -0.101 0.000 1.024 117 L CA -0.609 54.149 54.840 -0.136 0.000 0.810 117 L CB 1.926 43.826 42.059 -0.265 0.000 1.240 117 L HN 0.565 nan 8.230 nan 0.000 0.427 118 R N 1.341 121.797 120.500 -0.074 0.000 2.514 118 R HA 0.654 4.994 4.340 0.000 0.000 0.301 118 R C -0.588 175.682 176.300 -0.050 0.000 0.962 118 R CA -0.281 55.788 56.100 -0.053 0.000 0.882 118 R CB 1.916 32.197 30.300 -0.032 0.000 1.143 118 R HN 0.814 nan 8.270 nan 0.000 0.452 119 T N 0.786 115.317 114.554 -0.039 0.000 2.926 119 T HA 0.616 4.966 4.350 0.000 0.000 0.289 119 T C -2.598 172.099 174.700 -0.005 0.000 1.054 119 T CA -2.155 59.930 62.100 -0.025 0.000 1.015 119 T CB 1.820 70.674 68.868 -0.022 0.000 1.167 119 T HN 0.386 nan 8.240 nan 0.000 0.526 120 P HA 0.303 nan 4.420 nan 0.000 0.271 120 P C -2.728 174.583 177.300 0.020 0.000 1.233 120 P CA -1.430 61.679 63.100 0.015 0.000 0.789 120 P CB -1.202 30.511 31.700 0.022 0.000 0.951 121 P HA 0.001 nan 4.420 nan 0.000 0.261 121 P C 1.105 178.421 177.300 0.027 0.000 1.183 121 P CA 1.793 64.904 63.100 0.018 0.000 0.761 121 P CB -0.375 31.332 31.700 0.013 0.000 0.785 122 G N 3.260 112.082 108.800 0.035 0.000 2.234 122 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 122 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 122 G C 1.044 175.990 174.900 0.076 0.000 0.987 122 G CA 0.323 45.452 45.100 0.048 0.000 0.625 122 G HN 0.692 nan 8.290 nan 0.000 0.532 123 A N 0.308 123.175 122.820 0.078 0.000 2.208 123 A HA 0.690 5.011 4.320 0.000 0.000 0.209 123 A C 2.578 180.228 177.584 0.112 0.000 1.161 123 A CA 1.652 53.766 52.037 0.128 0.000 0.782 123 A CB -0.496 18.578 19.000 0.123 0.000 0.816 123 A HN 1.748 nan 8.150 nan 0.000 0.477 124 A N -0.389 122.466 122.820 0.057 0.000 1.883 124 A HA -0.241 4.079 4.320 0.000 0.000 0.217 124 A C 2.049 179.602 177.584 -0.052 0.000 1.186 124 A CA 1.706 53.726 52.037 -0.029 0.000 0.624 124 A CB -0.938 18.019 19.000 -0.073 0.000 0.822 124 A HN 0.653 nan 8.150 nan 0.000 0.444 125 H N -2.955 116.141 119.070 0.044 0.000 2.423 125 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 125 H C 2.002 177.392 175.328 0.104 0.000 1.075 125 H CA 1.959 58.039 56.048 0.053 0.000 1.342 125 H CB -0.240 29.550 29.762 0.048 0.000 1.395 125 H HN 0.676 nan 8.280 nan 0.000 0.530 126 Y N 1.335 121.686 120.300 0.085 0.000 2.163 126 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 126 Y C 2.451 178.356 175.900 0.008 0.000 1.136 126 Y CA 0.885 59.011 58.100 0.042 0.000 1.147 126 Y CB -0.674 37.803 38.460 0.029 0.000 0.987 126 Y HN 0.073 nan 8.280 nan 0.000 0.509 127 L N 0.745 121.904 121.223 -0.107 0.000 2.046 127 L HA -0.040 4.300 4.340 0.000 0.000 0.208 127 L C 2.415 179.192 176.870 -0.155 0.000 1.077 127 L CA 2.210 56.920 54.840 -0.217 0.000 0.747 127 L CB -1.444 40.508 42.059 -0.178 0.000 0.896 127 L HN 0.251 nan 8.230 nan 0.000 0.432 128 A N -1.588 121.164 122.820 -0.113 0.000 1.902 128 A HA -0.224 4.096 4.320 0.000 0.000 0.217 128 A C 2.518 180.073 177.584 -0.047 0.000 1.181 128 A CA 1.835 53.807 52.037 -0.109 0.000 0.623 128 A CB -1.163 17.745 19.000 -0.154 0.000 0.818 128 A HN 0.544 nan 8.150 nan 0.000 0.443 129 S N -0.144 115.558 115.700 0.003 0.000 2.365 129 S HA -0.169 4.301 4.470 0.000 0.000 0.225 129 S C 2.176 176.775 174.600 -0.001 0.000 1.039 129 S CA 1.943 60.164 58.200 0.034 0.000 1.033 129 S CB -0.533 62.723 63.200 0.095 0.000 0.887 129 S HN 0.897 nan 8.310 nan 0.000 0.447 130 A N 1.180 123.967 122.820 -0.055 0.000 1.902 130 A HA 0.004 4.324 4.320 0.000 0.000 0.217 130 A C 2.157 179.729 177.584 -0.020 0.000 1.181 130 A CA 1.578 53.578 52.037 -0.062 0.000 0.623 130 A CB -0.769 18.145 19.000 -0.142 0.000 0.818 130 A HN 0.651 nan 8.150 nan 0.000 0.443 131 I N -0.196 120.362 120.570 -0.019 0.000 2.179 131 I HA -0.234 3.936 4.170 0.000 0.000 0.242 131 I C 1.924 178.067 176.117 0.045 0.000 1.088 131 I CA 1.445 62.769 61.300 0.041 0.000 1.357 131 I CB -0.552 37.459 38.000 0.019 0.000 1.051 131 I HN 0.232 nan 8.210 nan 0.000 0.409 132 D N 1.014 121.427 120.400 0.021 0.000 2.104 132 D HA -0.176 4.464 4.640 0.000 0.000 0.194 132 D C 2.328 178.643 176.300 0.026 0.000 0.994 132 D CA 1.367 55.382 54.000 0.025 0.000 0.830 132 D CB -0.265 40.549 40.800 0.023 0.000 0.959 132 D HN 0.314 nan 8.370 nan 0.000 0.452 133 R N 0.424 120.937 120.500 0.022 0.000 2.189 133 R HA 0.100 4.440 4.340 0.000 0.000 0.218 133 R C 2.130 178.442 176.300 0.019 0.000 1.074 133 R CA 0.810 56.922 56.100 0.020 0.000 0.991 133 R CB -0.101 30.210 30.300 0.019 0.000 0.883 133 R HN 0.069 nan 8.270 nan 0.000 0.457 134 A N 1.405 124.239 122.820 0.024 0.000 2.121 134 A HA 0.132 4.452 4.320 0.000 0.000 0.218 134 A C 1.277 178.873 177.584 0.020 0.000 1.154 134 A CA 0.773 52.825 52.037 0.024 0.000 0.679 134 A CB -0.212 18.812 19.000 0.039 0.000 0.795 134 A HN 0.332 nan 8.150 nan 0.000 0.458 135 A N -1.291 121.543 122.820 0.023 0.000 2.466 135 A HA -0.136 4.184 4.320 0.000 0.000 0.295 135 A C 0.103 177.693 177.584 0.011 0.000 1.465 135 A CA 0.846 52.894 52.037 0.017 0.000 0.744 135 A CB -2.415 16.592 19.000 0.012 0.000 1.098 135 A HN 0.601 nan 8.150 nan 0.000 0.402 136 L N 0.411 121.643 121.223 0.014 0.000 2.360 136 L HA 0.234 4.574 4.340 0.000 0.000 0.276 136 L C -0.486 176.380 176.870 -0.007 0.000 1.121 136 L CA -1.650 53.187 54.840 -0.005 0.000 0.845 136 L CB 0.424 42.472 42.059 -0.017 0.000 1.143 136 L HN 0.257 nan 8.230 nan 0.000 0.452 137 P HA -0.182 nan 4.420 nan 0.000 0.218 137 P C 0.811 178.104 177.300 -0.013 0.000 1.148 137 P CA 1.143 64.236 63.100 -0.012 0.000 0.822 137 P CB 0.237 31.928 31.700 -0.016 0.000 0.784 138 Q N -0.642 119.144 119.800 -0.024 0.000 2.365 138 Q HA 0.122 4.462 4.340 0.000 0.000 0.203 138 Q C 0.138 176.133 176.000 -0.008 0.000 0.929 138 Q CA 0.025 55.814 55.803 -0.024 0.000 0.948 138 Q CB -0.011 28.702 28.738 -0.042 0.000 1.043 138 Q HN 0.166 nan 8.270 nan 0.000 0.505 139 V N 1.034 120.952 119.914 0.007 0.000 2.357 139 V HA 0.120 4.240 4.120 0.000 0.000 0.284 139 V C 1.379 177.490 176.094 0.028 0.000 1.018 139 V CA -0.185 62.136 62.300 0.035 0.000 0.841 139 V CB 1.655 33.520 31.823 0.071 0.000 0.991 139 V HN -0.092 nan 8.190 nan 0.000 0.437 140 V N 4.040 123.970 119.914 0.026 0.000 2.358 140 V HA 0.225 4.345 4.120 0.000 0.000 0.246 140 V C 1.179 177.286 176.094 0.022 0.000 1.047 140 V CA 1.866 64.178 62.300 0.020 0.000 1.035 140 V CB -0.613 31.219 31.823 0.016 0.000 0.658 140 V HN 1.003 nan 8.190 nan 0.000 0.452 141 G N -0.989 107.827 108.800 0.026 0.000 2.356 141 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 141 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 141 G C -0.905 174.006 174.900 0.018 0.000 1.423 141 G CA 0.111 45.224 45.100 0.022 0.000 0.806 141 G HN 0.275 nan 8.290 nan 0.000 0.527 142 T N -2.077 112.478 114.554 0.003 0.000 2.908 142 T HA 0.772 5.122 4.350 0.000 0.000 0.290 142 T C -0.858 173.818 174.700 -0.040 0.000 1.034 142 T CA -0.708 61.377 62.100 -0.025 0.000 1.010 142 T CB 2.048 70.887 68.868 -0.048 0.000 1.068 142 T HN 1.132 nan 8.240 nan 0.000 0.481 143 I N 1.720 122.252 120.570 -0.064 0.000 2.499 143 I HA 0.718 4.889 4.170 0.000 0.000 0.288 143 I C -0.657 175.370 176.117 -0.151 0.000 1.048 143 I CA -0.767 60.485 61.300 -0.080 0.000 1.062 143 I CB 1.495 39.473 38.000 -0.036 0.000 1.238 143 I HN 1.078 nan 8.210 nan 0.000 0.426 144 A N 5.074 127.722 122.820 -0.287 0.000 2.317 144 A HA 0.810 5.130 4.320 0.000 0.000 0.327 144 A C 0.191 177.610 177.584 -0.275 0.000 1.178 144 A CA 0.090 51.873 52.037 -0.423 0.000 0.817 144 A CB 1.134 19.604 19.000 -0.883 0.000 1.189 144 A HN 0.882 nan 8.150 nan 0.000 0.489 145 G N 0.403 109.131 108.800 -0.121 0.000 3.226 145 G HA2 0.296 4.256 3.960 0.000 0.000 0.190 145 G HA3 0.296 4.256 3.960 0.000 0.000 0.190 145 G C 0.497 175.433 174.900 0.059 0.000 1.988 145 G CA 1.044 46.146 45.100 0.004 0.000 0.859 145 G HN 0.661 nan 8.290 nan 0.000 0.631 146 D N -1.262 119.162 120.400 0.040 0.000 2.615 146 D HA 0.048 4.688 4.640 0.000 0.000 0.259 146 D C 1.152 177.471 176.300 0.031 0.000 0.999 146 D CA 1.075 55.109 54.000 0.056 0.000 0.938 146 D CB 0.404 41.228 40.800 0.041 0.000 1.121 146 D HN 0.291 nan 8.370 nan 0.000 0.487 147 D N -1.365 119.039 120.400 0.006 0.000 2.527 147 D HA 0.157 4.797 4.640 0.000 0.000 0.224 147 D C -0.597 175.686 176.300 -0.029 0.000 1.217 147 D CA -0.059 53.938 54.000 -0.006 0.000 0.819 147 D CB 0.382 41.182 40.800 -0.001 0.000 1.061 147 D HN -0.090 nan 8.370 nan 0.000 0.515 148 T N 0.607 115.136 114.554 -0.042 0.000 2.886 148 T HA 0.595 4.945 4.350 0.000 0.000 0.292 148 T C -0.450 174.196 174.700 -0.090 0.000 1.012 148 T CA -0.544 61.520 62.100 -0.059 0.000 0.982 148 T CB 1.830 70.673 68.868 -0.041 0.000 1.018 148 T HN 0.022 nan 8.240 nan 0.000 0.451 149 I N 2.910 123.412 120.570 -0.113 0.000 2.465 149 I HA 0.440 4.610 4.170 0.000 0.000 0.291 149 I C -0.617 175.434 176.117 -0.110 0.000 1.014 149 I CA -0.958 60.259 61.300 -0.138 0.000 1.093 149 I CB 1.749 39.638 38.000 -0.186 0.000 1.267 149 I HN 0.314 nan 8.210 nan 0.000 0.431 150 L N 6.530 127.702 121.223 -0.085 0.000 2.264 150 L HA 0.499 4.839 4.340 0.000 0.000 0.289 150 L C -0.593 176.251 176.870 -0.043 0.000 1.044 150 L CA -0.834 53.975 54.840 -0.052 0.000 0.807 150 L CB 1.444 43.484 42.059 -0.031 0.000 1.192 150 L HN 0.309 nan 8.230 nan 0.000 0.425 151 V N 4.530 124.433 119.914 -0.018 0.000 2.370 151 V HA 0.265 4.385 4.120 0.000 0.000 0.283 151 V C 0.214 176.342 176.094 0.057 0.000 1.023 151 V CA -0.698 61.621 62.300 0.031 0.000 0.857 151 V CB 1.903 33.789 31.823 0.106 0.000 0.985 151 V HN 0.407 nan 8.190 nan 0.000 0.443 152 V N 4.752 124.692 119.914 0.044 0.000 2.408 152 V HA 0.522 4.642 4.120 0.000 0.000 0.267 152 V C 0.842 176.961 176.094 0.041 0.000 1.047 152 V CA -0.337 61.984 62.300 0.035 0.000 0.937 152 V CB 1.156 32.992 31.823 0.021 0.000 0.999 152 V HN 0.982 nan 8.190 nan 0.000 0.472 153 A N 5.685 128.527 122.820 0.037 0.000 2.401 153 A HA 0.465 4.785 4.320 0.000 0.000 0.259 153 A C 0.478 178.071 177.584 0.014 0.000 1.103 153 A CA -0.362 51.691 52.037 0.026 0.000 0.789 153 A CB 0.103 19.116 19.000 0.021 0.000 1.035 153 A HN 0.873 nan 8.150 nan 0.000 0.491 154 R N 2.383 122.887 120.500 0.008 0.000 2.267 154 R HA 0.184 4.524 4.340 0.000 0.000 0.319 154 R C -0.480 175.819 176.300 -0.000 0.000 1.067 154 R CA -0.161 55.941 56.100 0.004 0.000 0.936 154 R CB 0.251 30.552 30.300 0.001 0.000 1.006 154 R HN 0.819 nan 8.270 nan 0.000 0.452 155 E N 4.983 125.183 120.200 0.001 0.000 2.502 155 E HA -0.060 4.290 4.350 0.000 0.000 0.261 155 E C -1.522 175.076 176.600 -0.004 0.000 0.974 155 E CA -0.712 55.688 56.400 -0.001 0.000 0.936 155 E CB 0.658 30.359 29.700 0.000 0.000 0.926 155 E HN 0.510 nan 8.360 nan 0.000 0.459 156 P HA 0.042 nan 4.420 nan 0.000 0.266 156 P C -0.552 176.744 177.300 -0.007 0.000 1.381 156 P CA -0.127 62.970 63.100 -0.005 0.000 0.940 156 P CB 0.439 32.135 31.700 -0.006 0.000 1.435 157 T N 1.451 116.000 114.554 -0.009 0.000 2.940 157 T HA 0.231 4.581 4.350 0.000 0.000 0.309 157 T C 0.806 175.502 174.700 -0.007 0.000 1.056 157 T CA 0.507 62.599 62.100 -0.013 0.000 1.137 157 T CB 0.331 69.186 68.868 -0.020 0.000 0.976 157 T HN 0.271 nan 8.240 nan 0.000 0.547 158 T N -0.067 114.483 114.554 -0.007 0.000 2.944 158 T HA 0.543 4.893 4.350 0.000 0.000 0.284 158 T C 1.762 176.467 174.700 0.008 0.000 1.010 158 T CA -0.438 61.663 62.100 0.001 0.000 1.025 158 T CB 1.448 70.317 68.868 0.001 0.000 1.079 158 T HN 0.490 nan 8.240 nan 0.000 0.516 159 G N 0.388 109.199 108.800 0.019 0.000 2.440 159 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 159 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 159 G C 1.744 176.666 174.900 0.036 0.000 1.154 159 G CA 0.867 45.988 45.100 0.036 0.000 0.767 159 G HN 1.133 nan 8.290 nan 0.000 0.552 160 A N 0.368 123.201 122.820 0.021 0.000 1.908 160 A HA -0.149 4.171 4.320 0.000 0.000 0.218 160 A C 2.346 179.933 177.584 0.006 0.000 1.181 160 A CA 2.083 54.131 52.037 0.017 0.000 0.627 160 A CB -0.467 18.538 19.000 0.009 0.000 0.818 160 A HN 0.483 nan 8.150 nan 0.000 0.445 161 Q N -0.593 119.202 119.800 -0.008 0.000 2.050 161 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 161 Q C 2.157 178.119 176.000 -0.062 0.000 0.980 161 Q CA 1.370 57.154 55.803 -0.031 0.000 0.840 161 Q CB -0.300 28.417 28.738 -0.034 0.000 0.898 161 Q HN 0.671 nan 8.270 nan 0.000 0.424 162 L N 0.124 121.314 121.223 -0.055 0.000 2.017 162 L HA -0.215 4.125 4.340 0.000 0.000 0.208 162 L C 2.520 179.348 176.870 -0.070 0.000 1.073 162 L CA 1.072 55.839 54.840 -0.121 0.000 0.745 162 L CB -0.655 41.407 42.059 0.004 0.000 0.894 162 L HN 0.256 nan 8.230 nan 0.000 0.432 163 A N 0.190 123.072 122.820 0.102 0.000 1.940 163 A HA -0.168 4.152 4.320 0.000 0.000 0.219 163 A C 2.365 180.009 177.584 0.101 0.000 1.176 163 A CA 1.821 53.969 52.037 0.185 0.000 0.631 163 A CB -1.243 17.829 19.000 0.120 0.000 0.814 163 A HN 0.481 nan 8.150 nan 0.000 0.446 164 G N -0.860 107.952 108.800 0.020 0.000 2.421 164 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 164 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 164 G C 1.598 176.477 174.900 -0.035 0.000 1.171 164 G CA 1.285 46.383 45.100 -0.004 0.000 0.775 164 G HN 0.402 nan 8.290 nan 0.000 0.543 165 M N -0.001 119.528 119.600 -0.120 0.000 2.065 165 M HA 0.001 4.481 4.480 0.000 0.000 0.259 165 M C 2.465 178.667 176.300 -0.163 0.000 1.069 165 M CA 1.475 56.657 55.300 -0.197 0.000 1.110 165 M CB -0.759 31.634 32.600 -0.345 0.000 1.328 165 M HN 0.297 nan 8.290 nan 0.000 0.405 166 F N 0.685 120.625 119.950 -0.017 0.000 2.095 166 F HA -0.267 4.260 4.527 0.000 0.000 0.298 166 F C 2.490 178.279 175.800 -0.017 0.000 1.104 166 F CA 1.604 59.593 58.000 -0.020 0.000 1.232 166 F CB -0.625 38.362 39.000 -0.022 0.000 0.987 166 F HN 0.247 nan 8.300 nan 0.000 0.475 167 E N 0.918 121.221 120.200 0.172 0.000 2.058 167 E HA -0.221 4.129 4.350 0.000 0.000 0.194 167 E C 1.725 178.356 176.600 0.053 0.000 0.997 167 E CA 1.762 58.216 56.400 0.091 0.000 0.801 167 E CB -0.306 29.431 29.700 0.063 0.000 0.746 167 E HN 0.178 nan 8.360 nan 0.000 0.450 168 N N -0.239 118.479 118.700 0.030 0.000 2.396 168 N HA -0.056 4.684 4.740 0.000 0.000 0.180 168 N C 1.267 176.786 175.510 0.014 0.000 1.028 168 N CA 0.718 53.775 53.050 0.011 0.000 0.893 168 N CB 0.008 38.491 38.487 -0.008 0.000 0.967 168 N HN 0.296 nan 8.380 nan 0.000 0.440 169 L N 0.117 121.356 121.223 0.027 0.000 2.592 169 L HA 0.151 4.491 4.340 0.000 0.000 0.227 169 L C 0.971 177.863 176.870 0.037 0.000 1.127 169 L CA -0.015 54.842 54.840 0.029 0.000 0.884 169 L CB 0.004 42.083 42.059 0.032 0.000 1.065 169 L HN -0.007 nan 8.230 nan 0.000 0.457 170 R N 0.000 120.525 120.500 0.042 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.118 56.100 0.031 0.000 0.921 170 R CB 0.000 30.318 30.300 0.030 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535