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_B 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 3.962 3.960 0.003 0.000 0.244 92 G C 0.000 174.900 174.900 0.000 0.000 0.946 92 G CA 0.000 45.102 45.100 0.003 0.000 0.502 93 G N 1.461 110.261 108.800 -0.000 0.000 2.529 93 G HA2 -0.267 3.695 3.960 0.003 0.000 0.219 93 G HA3 -0.267 3.695 3.960 0.003 0.000 0.219 93 G C 1.913 176.812 174.900 -0.002 0.000 1.177 93 G CA 2.731 47.830 45.100 -0.003 0.000 0.773 93 G HN 0.822 nan 8.290 nan 0.000 0.573 94 T N -0.581 113.973 114.554 0.001 0.000 2.788 94 T HA -0.117 4.235 4.350 0.003 0.000 0.268 94 T C 1.909 176.611 174.700 0.003 0.000 1.044 94 T CA 1.676 63.778 62.100 0.003 0.000 1.139 94 T CB -0.320 68.547 68.868 -0.002 0.000 0.867 94 T HN 0.328 nan 8.240 nan 0.000 0.454 95 D N 1.250 121.650 120.400 0.001 0.000 2.117 95 D HA -0.108 4.534 4.640 0.003 0.000 0.197 95 D C 2.361 178.660 176.300 -0.001 0.000 0.987 95 D CA 0.991 54.992 54.000 0.001 0.000 0.829 95 D CB -0.244 40.557 40.800 0.002 0.000 0.961 95 D HN 0.354 nan 8.370 nan 0.000 0.460 96 R N -0.585 119.912 120.500 -0.007 0.000 2.075 96 R HA -0.070 4.272 4.340 0.003 0.000 0.232 96 R C 2.428 178.709 176.300 -0.033 0.000 1.126 96 R CA 1.158 57.247 56.100 -0.018 0.000 0.963 96 R CB -0.277 30.008 30.300 -0.025 0.000 0.858 96 R HN 0.283 nan 8.270 nan 0.000 0.435 97 M N 0.016 119.602 119.600 -0.023 0.000 2.065 97 M HA -0.181 4.301 4.480 0.003 0.000 0.259 97 M C 2.136 178.442 176.300 0.009 0.000 1.069 97 M CA 2.187 57.479 55.300 -0.014 0.000 1.110 97 M CB -0.226 32.389 32.600 0.025 0.000 1.328 97 M HN 0.291 nan 8.290 nan 0.000 0.405 98 A N 0.684 123.517 122.820 0.021 0.000 1.892 98 A HA -0.268 4.054 4.320 0.003 0.000 0.218 98 A C 2.198 179.792 177.584 0.017 0.000 1.188 98 A CA 2.230 54.283 52.037 0.028 0.000 0.631 98 A CB -0.951 18.061 19.000 0.020 0.000 0.822 98 A HN 0.690 nan 8.150 nan 0.000 0.447 99 R N -0.402 120.101 120.500 0.006 0.000 2.081 99 R HA -0.055 4.286 4.340 0.003 0.000 0.235 99 R C 1.957 178.258 176.300 0.001 0.000 1.131 99 R CA 1.616 57.720 56.100 0.006 0.000 0.960 99 R CB -0.386 29.918 30.300 0.007 0.000 0.856 99 R HN 0.518 nan 8.270 nan 0.000 0.436 100 L N 0.666 121.876 121.223 -0.023 0.000 2.141 100 L HA -0.138 4.204 4.340 0.003 0.000 0.209 100 L C 2.379 179.232 176.870 -0.028 0.000 1.094 100 L CA 0.780 55.594 54.840 -0.042 0.000 0.763 100 L CB -0.267 41.708 42.059 -0.139 0.000 0.908 100 L HN 0.281 nan 8.230 nan 0.000 0.437 101 L N -0.508 120.706 121.223 -0.014 0.000 2.017 101 L HA -0.153 4.188 4.340 0.003 0.000 0.208 101 L C 2.695 179.570 176.870 0.010 0.000 1.073 101 L CA 1.494 56.334 54.840 0.001 0.000 0.745 101 L CB -1.184 40.907 42.059 0.052 0.000 0.894 101 L HN 0.298 nan 8.230 nan 0.000 0.432 102 G N -0.424 108.386 108.800 0.017 0.000 2.469 102 G HA2 -0.263 3.699 3.960 0.003 0.000 0.219 102 G HA3 -0.263 3.699 3.960 0.003 0.000 0.219 102 G C 1.455 176.364 174.900 0.015 0.000 1.150 102 G CA 0.863 45.973 45.100 0.017 0.000 0.763 102 G HN 0.443 nan 8.290 nan 0.000 0.561 103 E N -0.463 119.747 120.200 0.017 0.000 2.112 103 E HA 0.103 4.454 4.350 0.003 0.000 0.190 103 E C 2.248 178.862 176.600 0.022 0.000 0.979 103 E CA 0.520 56.934 56.400 0.025 0.000 0.814 103 E CB 0.003 29.727 29.700 0.040 0.000 0.762 103 E HN 0.413 nan 8.360 nan 0.000 0.460 104 L N 0.121 121.352 121.223 0.012 0.000 2.781 104 L HA 0.193 4.534 4.340 0.003 0.000 0.245 104 L C 0.158 177.019 176.870 -0.015 0.000 1.118 104 L CA -0.409 54.436 54.840 0.008 0.000 0.918 104 L CB 0.651 42.721 42.059 0.017 0.000 1.246 104 L HN 0.064 nan 8.230 nan 0.000 0.526 105 L N 0.319 121.530 121.223 -0.021 0.000 2.283 105 L HA 0.178 4.520 4.340 0.003 0.000 0.287 105 L C 0.800 177.660 176.870 -0.018 0.000 1.073 105 L CA 0.477 55.297 54.840 -0.034 0.000 0.822 105 L CB 1.298 43.337 42.059 -0.034 0.000 1.186 105 L HN -0.185 nan 8.230 nan 0.000 0.436 106 V N 2.826 122.727 119.914 -0.022 0.000 2.599 106 V HA 0.153 4.275 4.120 0.003 0.000 0.245 106 V C 0.822 176.910 176.094 -0.010 0.000 1.046 106 V CA 1.209 63.501 62.300 -0.013 0.000 1.065 106 V CB -0.220 31.595 31.823 -0.014 0.000 0.703 106 V HN 0.929 nan 8.190 nan 0.000 0.464 107 S N -1.008 114.681 115.700 -0.017 0.000 2.595 107 S HA 0.565 5.037 4.470 0.003 0.000 0.270 107 S C -0.651 173.941 174.600 -0.013 0.000 1.145 107 S CA -0.062 58.133 58.200 -0.009 0.000 0.825 107 S CB 2.094 65.290 63.200 -0.007 0.000 1.107 107 S HN 0.395 nan 8.310 nan 0.000 0.461 108 T N -0.926 113.631 114.554 0.004 0.000 2.916 108 T HA 0.871 5.223 4.350 0.003 0.000 0.292 108 T C -1.340 173.370 174.700 0.017 0.000 1.055 108 T CA -0.392 61.716 62.100 0.013 0.000 1.009 108 T CB 1.971 70.874 68.868 0.058 0.000 1.118 108 T HN 0.790 nan 8.240 nan 0.000 0.497 109 D N -0.756 119.656 120.400 0.020 0.000 2.713 109 D HA 0.411 5.053 4.640 0.003 0.000 0.306 109 D C -1.924 174.392 176.300 0.027 0.000 1.299 109 D CA -0.143 53.868 54.000 0.019 0.000 0.823 109 D CB 2.420 43.224 40.800 0.007 0.000 1.353 109 D HN 0.917 nan 8.370 nan 0.000 0.447 110 D N -1.140 119.273 120.400 0.022 0.000 2.599 110 D HA 0.495 5.137 4.640 0.003 0.000 0.252 110 D C -1.459 174.851 176.300 0.016 0.000 1.232 110 D CA -0.447 53.568 54.000 0.025 0.000 0.819 110 D CB 1.703 42.522 40.800 0.032 0.000 1.401 110 D HN 0.166 nan 8.370 nan 0.000 0.429 111 S N -0.144 115.565 115.700 0.016 0.000 2.605 111 S HA 0.560 5.032 4.470 0.003 0.000 0.279 111 S C 0.377 174.984 174.600 0.012 0.000 1.166 111 S CA 0.786 58.993 58.200 0.011 0.000 0.975 111 S CB 0.628 63.833 63.200 0.007 0.000 1.111 111 S HN 1.386 nan 8.310 nan 0.000 0.465 112 G N 5.246 114.052 108.800 0.010 0.000 2.591 112 G HA2 -0.360 3.601 3.960 0.003 0.000 0.298 112 G HA3 -0.360 3.601 3.960 0.003 0.000 0.298 112 G C 0.503 175.411 174.900 0.013 0.000 1.195 112 G CA 0.674 45.780 45.100 0.009 0.000 0.989 112 G HN 1.416 nan 8.290 nan 0.000 0.551 113 N N 1.159 119.867 118.700 0.013 0.000 2.383 113 N HA 0.182 4.923 4.740 0.003 0.000 0.192 113 N C 0.563 176.088 175.510 0.025 0.000 1.141 113 N CA 0.493 53.553 53.050 0.016 0.000 0.851 113 N CB -0.128 38.367 38.487 0.013 0.000 0.976 113 N HN 0.638 nan 8.380 nan 0.000 0.465 114 L N 0.536 121.774 121.223 0.025 0.000 2.322 114 L HA 0.671 5.012 4.340 0.003 0.000 0.281 114 L C -0.086 176.810 176.870 0.043 0.000 1.014 114 L CA -1.179 53.679 54.840 0.031 0.000 0.815 114 L CB 1.833 43.903 42.059 0.018 0.000 1.247 114 L HN -0.035 nan 8.230 nan 0.000 0.421 115 A N 3.411 126.271 122.820 0.066 0.000 2.290 115 A HA 0.706 5.027 4.320 0.003 0.000 0.310 115 A C -0.499 177.100 177.584 0.024 0.000 1.202 115 A CA -0.442 51.645 52.037 0.083 0.000 0.837 115 A CB 1.025 20.145 19.000 0.201 0.000 1.139 115 A HN 0.428 nan 8.150 nan 0.000 0.509 116 V N 4.426 124.343 119.914 0.005 0.000 2.357 116 V HA 0.335 4.456 4.120 0.003 0.000 0.284 116 V C -0.261 175.799 176.094 -0.056 0.000 1.018 116 V CA -0.196 62.086 62.300 -0.030 0.000 0.841 116 V CB 0.918 32.730 31.823 -0.018 0.000 0.991 116 V HN 0.750 nan 8.190 nan 0.000 0.437 117 L N 5.696 126.852 121.223 -0.111 0.000 2.307 117 L HA 0.648 4.990 4.340 0.003 0.000 0.284 117 L C 0.134 176.938 176.870 -0.110 0.000 1.023 117 L CA -0.613 54.138 54.840 -0.147 0.000 0.810 117 L CB 1.736 43.626 42.059 -0.283 0.000 1.231 117 L HN 0.539 nan 8.230 nan 0.000 0.423 118 R N 1.141 121.591 120.500 -0.082 0.000 2.460 118 R HA 0.624 4.965 4.340 0.003 0.000 0.303 118 R C -0.275 175.989 176.300 -0.060 0.000 0.968 118 R CA -0.493 55.569 56.100 -0.063 0.000 0.889 118 R CB 2.230 32.506 30.300 -0.040 0.000 1.123 118 R HN 0.729 nan 8.270 nan 0.000 0.455 119 T N -0.513 114.009 114.554 -0.053 0.000 2.888 119 T HA 0.584 4.936 4.350 0.003 0.000 0.288 119 T C -2.658 172.030 174.700 -0.020 0.000 1.063 119 T CA -2.458 59.619 62.100 -0.038 0.000 1.010 119 T CB 1.992 70.835 68.868 -0.042 0.000 1.214 119 T HN 0.175 nan 8.240 nan 0.000 0.533 120 P HA 0.332 nan 4.420 nan 0.000 0.272 120 P C -2.629 174.674 177.300 0.004 0.000 1.230 120 P CA -1.203 61.898 63.100 0.002 0.000 0.788 120 P CB -0.785 30.921 31.700 0.011 0.000 0.949 121 P HA 0.003 nan 4.420 nan 0.000 0.261 121 P C 1.013 178.329 177.300 0.026 0.000 1.183 121 P CA 1.683 64.789 63.100 0.011 0.000 0.761 121 P CB -0.185 31.521 31.700 0.010 0.000 0.785 122 G N 3.221 112.046 108.800 0.041 0.000 2.241 122 G HA2 -0.323 3.639 3.960 0.003 0.000 0.244 122 G HA3 -0.323 3.639 3.960 0.003 0.000 0.244 122 G C 0.992 175.962 174.900 0.116 0.000 0.998 122 G CA 0.259 45.411 45.100 0.087 0.000 0.621 122 G HN 0.691 nan 8.290 nan 0.000 0.519 123 A N 0.279 123.139 122.820 0.067 0.000 2.218 123 A HA 0.740 5.062 4.320 0.003 0.000 0.209 123 A C 2.487 180.112 177.584 0.069 0.000 1.168 123 A CA 1.578 53.672 52.037 0.095 0.000 0.804 123 A CB -0.391 18.654 19.000 0.075 0.000 0.834 123 A HN 1.678 nan 8.150 nan 0.000 0.482 124 A N -0.131 122.662 122.820 -0.045 0.000 1.898 124 A HA -0.150 4.172 4.320 0.003 0.000 0.216 124 A C 1.938 179.431 177.584 -0.153 0.000 1.181 124 A CA 1.418 53.360 52.037 -0.159 0.000 0.620 124 A CB -0.900 17.935 19.000 -0.274 0.000 0.819 124 A HN 0.678 nan 8.150 nan 0.000 0.442 125 H N -2.574 116.521 119.070 0.042 0.000 2.387 125 H HA -0.180 4.379 4.556 0.005 0.000 0.299 125 H C 2.016 177.407 175.328 0.105 0.000 1.090 125 H CA 1.822 57.903 56.048 0.055 0.000 1.332 125 H CB -0.495 29.300 29.762 0.055 0.000 1.386 125 H HN 0.759 nan 8.280 nan 0.000 0.516 126 Y N 1.133 121.496 120.300 0.106 0.000 2.184 126 Y HA -0.182 4.370 4.550 0.003 0.000 0.290 126 Y C 2.632 178.541 175.900 0.015 0.000 1.129 126 Y CA 0.506 58.637 58.100 0.052 0.000 1.144 126 Y CB -0.056 38.428 38.460 0.041 0.000 0.995 126 Y HN 0.049 nan 8.280 nan 0.000 0.513 127 L N 0.818 122.012 121.223 -0.048 0.000 2.046 127 L HA -0.115 4.227 4.340 0.003 0.000 0.208 127 L C 2.419 179.206 176.870 -0.138 0.000 1.077 127 L CA 2.126 56.871 54.840 -0.159 0.000 0.747 127 L CB -1.218 40.772 42.059 -0.115 0.000 0.896 127 L HN 0.250 nan 8.230 nan 0.000 0.432 128 A N -1.612 121.156 122.820 -0.087 0.000 1.933 128 A HA -0.223 4.099 4.320 0.003 0.000 0.218 128 A C 2.522 180.082 177.584 -0.041 0.000 1.175 128 A CA 1.835 53.828 52.037 -0.072 0.000 0.628 128 A CB -1.091 17.875 19.000 -0.056 0.000 0.814 128 A HN 0.548 nan 8.150 nan 0.000 0.444 129 S N -0.324 115.362 115.700 -0.023 0.000 2.370 129 S HA -0.090 4.382 4.470 0.003 0.000 0.226 129 S C 2.194 176.760 174.600 -0.057 0.000 1.033 129 S CA 1.659 59.851 58.200 -0.013 0.000 1.011 129 S CB -0.488 62.733 63.200 0.035 0.000 0.852 129 S HN 0.844 nan 8.310 nan 0.000 0.457 130 A N 1.249 123.988 122.820 -0.136 0.000 1.902 130 A HA -0.020 4.302 4.320 0.003 0.000 0.217 130 A C 2.105 179.659 177.584 -0.049 0.000 1.181 130 A CA 1.589 53.549 52.037 -0.128 0.000 0.623 130 A CB -0.769 18.105 19.000 -0.211 0.000 0.818 130 A HN 0.640 nan 8.150 nan 0.000 0.443 131 I N -0.200 120.350 120.570 -0.033 0.000 2.179 131 I HA -0.232 3.940 4.170 0.003 0.000 0.242 131 I C 1.912 178.051 176.117 0.037 0.000 1.088 131 I CA 1.448 62.769 61.300 0.035 0.000 1.357 131 I CB -0.519 37.500 38.000 0.032 0.000 1.051 131 I HN 0.220 nan 8.210 nan 0.000 0.409 132 D N 0.898 121.307 120.400 0.015 0.000 2.104 132 D HA -0.178 4.464 4.640 0.003 0.000 0.194 132 D C 2.357 178.666 176.300 0.015 0.000 0.994 132 D CA 1.378 55.389 54.000 0.019 0.000 0.830 132 D CB -0.223 40.585 40.800 0.015 0.000 0.959 132 D HN 0.246 nan 8.370 nan 0.000 0.452 133 R N 0.324 120.827 120.500 0.006 0.000 2.148 133 R HA 0.125 4.467 4.340 0.003 0.000 0.223 133 R C 2.185 178.489 176.300 0.006 0.000 1.088 133 R CA 0.856 56.959 56.100 0.004 0.000 0.985 133 R CB -0.122 30.176 30.300 -0.003 0.000 0.880 133 R HN 0.076 nan 8.270 nan 0.000 0.451 134 A N 1.193 124.019 122.820 0.010 0.000 2.019 134 A HA 0.068 4.390 4.320 0.003 0.000 0.219 134 A C 1.286 178.878 177.584 0.013 0.000 1.164 134 A CA 0.951 52.996 52.037 0.014 0.000 0.644 134 A CB -0.412 18.605 19.000 0.027 0.000 0.805 134 A HN 0.355 nan 8.150 nan 0.000 0.449 135 A N -1.579 121.252 122.820 0.018 0.000 2.519 135 A HA -0.132 4.190 4.320 0.003 0.000 0.297 135 A C 0.150 177.740 177.584 0.008 0.000 1.472 135 A CA 0.777 52.823 52.037 0.014 0.000 0.739 135 A CB -2.422 16.583 19.000 0.009 0.000 1.096 135 A HN 0.574 nan 8.150 nan 0.000 0.414 136 L N 0.501 121.731 121.223 0.012 0.000 2.453 136 L HA 0.175 4.517 4.340 0.003 0.000 0.272 136 L C -0.165 176.699 176.870 -0.010 0.000 1.182 136 L CA -1.169 53.666 54.840 -0.007 0.000 0.858 136 L CB 0.378 42.426 42.059 -0.018 0.000 1.120 136 L HN 0.355 nan 8.230 nan 0.000 0.474 137 P HA -0.181 nan 4.420 nan 0.000 0.221 137 P C 0.743 178.032 177.300 -0.018 0.000 1.150 137 P CA 1.022 64.112 63.100 -0.016 0.000 0.800 137 P CB 0.127 31.815 31.700 -0.020 0.000 0.787 138 Q N -0.184 119.597 119.800 -0.031 0.000 2.320 138 Q HA 0.110 4.451 4.340 0.003 0.000 0.201 138 Q C -0.083 175.910 176.000 -0.012 0.000 0.910 138 Q CA 0.285 56.069 55.803 -0.031 0.000 0.946 138 Q CB -0.137 28.567 28.738 -0.058 0.000 1.062 138 Q HN 0.067 nan 8.270 nan 0.000 0.503 139 V N 1.633 121.550 119.914 0.005 0.000 2.384 139 V HA 0.127 4.249 4.120 0.003 0.000 0.287 139 V C 1.161 177.273 176.094 0.030 0.000 1.020 139 V CA -0.470 61.852 62.300 0.036 0.000 0.850 139 V CB 1.738 33.604 31.823 0.073 0.000 0.987 139 V HN 0.005 nan 8.190 nan 0.000 0.436 140 V N 3.747 123.679 119.914 0.030 0.000 2.407 140 V HA 0.330 4.451 4.120 0.003 0.000 0.245 140 V C 1.133 177.242 176.094 0.025 0.000 1.041 140 V CA 1.784 64.097 62.300 0.023 0.000 1.040 140 V CB -0.348 31.486 31.823 0.019 0.000 0.671 140 V HN 1.020 nan 8.190 nan 0.000 0.455 141 G N -0.846 107.973 108.800 0.032 0.000 2.349 141 G HA2 0.516 4.477 3.960 0.003 0.000 0.294 141 G HA3 0.516 4.477 3.960 0.003 0.000 0.294 141 G C -0.942 173.976 174.900 0.029 0.000 1.380 141 G CA 0.154 45.271 45.100 0.028 0.000 0.811 141 G HN 0.266 nan 8.290 nan 0.000 0.519 142 T N -2.040 112.525 114.554 0.018 0.000 2.906 142 T HA 0.772 5.124 4.350 0.003 0.000 0.295 142 T C -0.838 173.861 174.700 -0.002 0.000 1.061 142 T CA -0.704 61.398 62.100 0.002 0.000 1.000 142 T CB 2.080 70.940 68.868 -0.012 0.000 1.103 142 T HN 1.215 nan 8.240 nan 0.000 0.486 143 I N 1.445 122.006 120.570 -0.015 0.000 2.533 143 I HA 0.724 4.895 4.170 0.003 0.000 0.290 143 I C -0.828 175.262 176.117 -0.046 0.000 1.056 143 I CA -1.068 60.224 61.300 -0.014 0.000 1.057 143 I CB 1.497 39.494 38.000 -0.004 0.000 1.240 143 I HN 1.072 nan 8.210 nan 0.000 0.423 144 A N 5.254 128.041 122.820 -0.055 0.000 2.317 144 A HA 0.803 5.125 4.320 0.003 0.000 0.327 144 A C 0.116 177.585 177.584 -0.191 0.000 1.178 144 A CA 0.006 51.945 52.037 -0.162 0.000 0.817 144 A CB 1.205 20.062 19.000 -0.239 0.000 1.189 144 A HN 0.896 nan 8.150 nan 0.000 0.489 145 G N 0.395 109.068 108.800 -0.212 0.000 3.182 145 G HA2 0.322 4.284 3.960 0.003 0.000 0.167 145 G HA3 0.322 4.284 3.960 0.003 0.000 0.167 145 G C 0.432 175.166 174.900 -0.277 0.000 1.537 145 G CA 0.835 45.844 45.100 -0.151 0.000 1.046 145 G HN 0.640 nan 8.290 nan 0.000 0.580 146 D N -1.131 119.203 120.400 -0.110 0.000 2.269 146 D HA 0.018 4.660 4.640 0.003 0.000 0.220 146 D C 1.216 177.466 176.300 -0.084 0.000 0.962 146 D CA 1.381 55.351 54.000 -0.050 0.000 0.884 146 D CB 0.278 41.093 40.800 0.024 0.000 1.023 146 D HN 0.313 nan 8.370 nan 0.000 0.484 147 D N -1.705 118.650 120.400 -0.076 0.000 2.556 147 D HA 0.141 4.783 4.640 0.003 0.000 0.237 147 D C -0.642 175.613 176.300 -0.074 0.000 1.296 147 D CA -0.116 53.847 54.000 -0.061 0.000 0.807 147 D CB 0.282 41.063 40.800 -0.031 0.000 1.084 147 D HN -0.094 nan 8.370 nan 0.000 0.510 148 T N 0.551 115.047 114.554 -0.097 0.000 2.916 148 T HA 0.593 4.945 4.350 0.003 0.000 0.298 148 T C -0.457 174.171 174.700 -0.119 0.000 1.031 148 T CA -0.538 61.507 62.100 -0.093 0.000 0.993 148 T CB 1.877 70.706 68.868 -0.065 0.000 1.045 148 T HN 0.021 nan 8.240 nan 0.000 0.454 149 I N 2.655 123.151 120.570 -0.123 0.000 2.509 149 I HA 0.458 4.630 4.170 0.003 0.000 0.293 149 I C -0.658 175.398 176.117 -0.100 0.000 1.020 149 I CA -0.989 60.234 61.300 -0.127 0.000 1.088 149 I CB 1.820 39.719 38.000 -0.167 0.000 1.267 149 I HN 0.311 nan 8.210 nan 0.000 0.430 150 L N 6.383 127.564 121.223 -0.069 0.000 2.272 150 L HA 0.517 4.858 4.340 0.003 0.000 0.289 150 L C -0.701 176.152 176.870 -0.028 0.000 1.032 150 L CA -0.827 53.989 54.840 -0.040 0.000 0.810 150 L CB 1.565 43.610 42.059 -0.023 0.000 1.205 150 L HN 0.305 nan 8.230 nan 0.000 0.422 151 V N 4.568 124.478 119.914 -0.006 0.000 2.384 151 V HA 0.291 4.413 4.120 0.003 0.000 0.287 151 V C 0.155 176.288 176.094 0.066 0.000 1.020 151 V CA -0.704 61.622 62.300 0.042 0.000 0.850 151 V CB 1.955 33.839 31.823 0.102 0.000 0.987 151 V HN 0.395 nan 8.190 nan 0.000 0.436 152 V N 4.598 124.544 119.914 0.053 0.000 2.406 152 V HA 0.579 4.701 4.120 0.003 0.000 0.272 152 V C 0.800 176.922 176.094 0.047 0.000 1.043 152 V CA -0.332 61.993 62.300 0.041 0.000 0.915 152 V CB 1.256 33.095 31.823 0.027 0.000 0.988 152 V HN 0.984 nan 8.190 nan 0.000 0.466 153 A N 5.650 128.495 122.820 0.042 0.000 2.354 153 A HA 0.534 4.856 4.320 0.003 0.000 0.269 153 A C 0.374 177.968 177.584 0.017 0.000 1.109 153 A CA -0.425 51.631 52.037 0.031 0.000 0.800 153 A CB 0.227 19.241 19.000 0.024 0.000 1.045 153 A HN 0.854 nan 8.150 nan 0.000 0.489 154 R N 1.493 121.998 120.500 0.009 0.000 2.265 154 R HA 0.256 4.598 4.340 0.003 0.000 0.314 154 R C -0.040 176.260 176.300 -0.000 0.000 1.053 154 R CA -0.343 55.760 56.100 0.005 0.000 0.931 154 R CB 0.489 30.790 30.300 0.001 0.000 1.024 154 R HN 0.873 nan 8.270 nan 0.000 0.457 155 E N 5.527 125.727 120.200 0.001 0.000 2.442 155 E HA 0.003 4.355 4.350 0.003 0.000 0.262 155 E C -1.823 174.774 176.600 -0.005 0.000 1.004 155 E CA -0.964 55.435 56.400 -0.001 0.000 0.928 155 E CB 0.448 30.148 29.700 0.000 0.000 0.937 155 E HN 0.415 nan 8.360 nan 0.000 0.446 156 P HA 0.047 nan 4.420 nan 0.000 0.257 156 P C -0.568 176.727 177.300 -0.008 0.000 1.281 156 P CA -0.236 62.860 63.100 -0.006 0.000 0.826 156 P CB 0.309 32.004 31.700 -0.007 0.000 1.237 157 T N 1.601 116.148 114.554 -0.011 0.000 2.888 157 T HA 0.238 4.589 4.350 0.003 0.000 0.301 157 T C 0.792 175.488 174.700 -0.006 0.000 1.001 157 T CA 0.265 62.356 62.100 -0.015 0.000 1.147 157 T CB 0.462 69.316 68.868 -0.024 0.000 0.931 157 T HN 0.252 nan 8.240 nan 0.000 0.541 158 T N 0.588 115.139 114.554 -0.005 0.000 2.874 158 T HA 0.466 4.817 4.350 0.003 0.000 0.281 158 T C 1.843 176.550 174.700 0.011 0.000 0.994 158 T CA -0.428 61.675 62.100 0.004 0.000 1.015 158 T CB 1.174 70.043 68.868 0.003 0.000 1.028 158 T HN 0.500 nan 8.240 nan 0.000 0.523 159 G N 0.322 109.135 108.800 0.020 0.000 2.469 159 G HA2 -0.114 3.848 3.960 0.003 0.000 0.219 159 G HA3 -0.114 3.848 3.960 0.003 0.000 0.219 159 G C 1.721 176.644 174.900 0.038 0.000 1.150 159 G CA 0.854 45.976 45.100 0.036 0.000 0.763 159 G HN 1.108 nan 8.290 nan 0.000 0.561 160 A N 0.140 122.975 122.820 0.024 0.000 1.930 160 A HA -0.049 4.272 4.320 0.003 0.000 0.217 160 A C 2.330 179.922 177.584 0.013 0.000 1.175 160 A CA 1.901 53.950 52.037 0.021 0.000 0.627 160 A CB -0.343 18.665 19.000 0.013 0.000 0.815 160 A HN 0.463 nan 8.150 nan 0.000 0.443 161 Q N -1.293 118.507 119.800 -0.000 0.000 2.172 161 Q HA -0.035 4.306 4.340 0.003 0.000 0.200 161 Q C 1.988 177.962 176.000 -0.043 0.000 0.964 161 Q CA 1.033 56.824 55.803 -0.020 0.000 0.855 161 Q CB -0.190 28.533 28.738 -0.025 0.000 0.918 161 Q HN 0.553 nan 8.270 nan 0.000 0.444 162 L N 0.508 121.714 121.223 -0.028 0.000 2.027 162 L HA -0.073 4.268 4.340 0.003 0.000 0.206 162 L C 2.130 178.995 176.870 -0.009 0.000 1.074 162 L CA 1.991 56.792 54.840 -0.064 0.000 0.745 162 L CB -0.806 41.267 42.059 0.025 0.000 0.898 162 L HN 0.123 nan 8.230 nan 0.000 0.433 163 A N -0.723 122.168 122.820 0.118 0.000 1.933 163 A HA -0.073 4.249 4.320 0.003 0.000 0.218 163 A C 2.324 179.981 177.584 0.122 0.000 1.175 163 A CA 1.490 53.648 52.037 0.201 0.000 0.628 163 A CB -1.504 17.571 19.000 0.124 0.000 0.814 163 A HN 0.522 nan 8.150 nan 0.000 0.444 164 G N -0.808 108.015 108.800 0.038 0.000 2.418 164 G HA2 -0.270 3.691 3.960 0.003 0.000 0.217 164 G HA3 -0.270 3.691 3.960 0.003 0.000 0.217 164 G C 1.584 176.474 174.900 -0.017 0.000 1.158 164 G CA 1.234 46.341 45.100 0.012 0.000 0.771 164 G HN 0.382 nan 8.290 nan 0.000 0.545 165 M N -0.153 119.390 119.600 -0.096 0.000 2.065 165 M HA -0.041 4.441 4.480 0.003 0.000 0.259 165 M C 2.359 178.565 176.300 -0.156 0.000 1.069 165 M CA 1.508 56.694 55.300 -0.189 0.000 1.110 165 M CB -0.670 31.721 32.600 -0.349 0.000 1.328 165 M HN 0.218 nan 8.290 nan 0.000 0.405 166 F N 0.851 120.794 119.950 -0.012 0.000 2.134 166 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 166 F C 2.490 178.284 175.800 -0.011 0.000 1.097 166 F CA 1.762 59.754 58.000 -0.013 0.000 1.264 166 F CB -1.167 37.824 39.000 -0.015 0.000 1.001 166 F HN 0.255 nan 8.300 nan 0.000 0.479 167 E N 0.635 120.944 120.200 0.181 0.000 2.118 167 E HA -0.204 4.147 4.350 0.003 0.000 0.195 167 E C 1.781 178.418 176.600 0.061 0.000 0.992 167 E CA 1.463 57.922 56.400 0.098 0.000 0.804 167 E CB -0.413 29.327 29.700 0.068 0.000 0.741 167 E HN 0.166 nan 8.360 nan 0.000 0.458 168 N N -0.266 118.459 118.700 0.042 0.000 2.453 168 N HA -0.089 4.653 4.740 0.003 0.000 0.183 168 N C 1.090 176.616 175.510 0.027 0.000 1.041 168 N CA 0.731 53.794 53.050 0.021 0.000 0.900 168 N CB 0.029 38.515 38.487 -0.002 0.000 0.961 168 N HN 0.306 nan 8.380 nan 0.000 0.443 169 L N -0.308 120.946 121.223 0.051 0.000 2.607 169 L HA 0.181 4.522 4.340 0.003 0.000 0.228 169 L C 1.337 178.238 176.870 0.051 0.000 1.123 169 L CA -0.209 54.663 54.840 0.053 0.000 0.890 169 L CB 0.153 42.257 42.059 0.076 0.000 1.103 169 L HN -0.001 nan 8.230 nan 0.000 0.468 170 R N 0.000 120.531 120.500 0.052 0.000 2.786 170 R HA 0.000 4.342 4.340 0.003 0.000 0.208 170 R CA 0.000 56.123 56.100 0.038 0.000 0.921 170 R CB 0.000 30.321 30.300 0.036 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535