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 1r4m_1_I DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.287 176.300 -0.021 0.000 0.000 101 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 101 M CB 0.000 32.587 32.600 -0.021 0.000 0.000 102 L N 7.148 128.359 121.223 -0.020 0.000 2.337 102 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 102 L C -0.995 175.859 176.870 -0.027 0.000 1.018 102 L CA -0.384 54.443 54.840 -0.022 0.000 0.876 102 L CB 0.774 42.824 42.059 -0.015 0.000 1.236 102 L HN 0.641 nan 8.230 nan 0.000 0.436 103 I N 0.968 121.514 120.570 -0.040 0.000 2.918 103 I HA 0.632 4.802 4.170 -0.000 0.000 0.316 103 I C -0.431 175.656 176.117 -0.049 0.000 1.001 103 I CA -0.566 60.703 61.300 -0.051 0.000 1.142 103 I CB 0.960 38.911 38.000 -0.082 0.000 1.356 103 I HN 0.364 nan 8.210 nan 0.000 0.524 104 K N 1.872 122.239 120.400 -0.055 0.000 2.378 104 K HA 0.741 5.061 4.320 -0.000 0.000 0.252 104 K C -1.586 174.959 176.600 -0.091 0.000 0.931 104 K CA -1.010 55.240 56.287 -0.061 0.000 0.794 104 K CB 2.647 35.116 32.500 -0.051 0.000 1.181 104 K HN 0.549 nan 8.250 nan 0.000 0.425 105 V N 2.788 122.646 119.914 -0.092 0.000 2.487 105 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 105 V C -1.189 174.837 176.094 -0.113 0.000 1.028 105 V CA -0.706 61.524 62.300 -0.116 0.000 0.860 105 V CB 1.461 33.237 31.823 -0.079 0.000 0.991 105 V HN 0.658 nan 8.190 nan 0.000 0.427 106 K N 4.167 124.462 120.400 -0.175 0.000 2.248 106 K HA 0.416 4.736 4.320 -0.000 0.000 0.281 106 K C 0.283 176.874 176.600 -0.016 0.000 1.054 106 K CA -0.134 56.095 56.287 -0.096 0.000 0.903 106 K CB 1.289 33.718 32.500 -0.118 0.000 1.077 106 K HN 0.891 nan 8.250 nan 0.000 0.474 107 T N 2.114 116.668 114.554 -0.000 0.000 2.701 107 T HA 0.014 4.364 4.350 -0.000 0.000 0.303 107 T C 0.940 175.659 174.700 0.032 0.000 1.030 107 T CA -0.388 61.719 62.100 0.012 0.000 1.010 107 T CB 0.355 69.226 68.868 0.005 0.000 1.007 107 T HN 0.402 nan 8.240 nan 0.000 0.532 108 L N 2.760 123.999 121.223 0.026 0.000 2.711 108 L HA 0.198 4.538 4.340 -0.000 0.000 0.242 108 L C 1.708 178.592 176.870 0.024 0.000 1.153 108 L CA 1.386 56.243 54.840 0.028 0.000 0.898 108 L CB -0.930 41.141 42.059 0.019 0.000 1.044 108 L HN 0.906 nan 8.230 nan 0.000 0.437 109 T N -5.511 109.057 114.554 0.023 0.000 3.275 109 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 109 T C 1.057 175.771 174.700 0.023 0.000 0.988 109 T CA 0.078 62.189 62.100 0.018 0.000 0.936 109 T CB 0.035 68.910 68.868 0.012 0.000 1.159 109 T HN 0.315 nan 8.240 nan 0.000 0.519 110 G N 2.330 111.151 108.800 0.035 0.000 2.273 110 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 110 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 110 G C 0.620 175.534 174.900 0.023 0.000 1.047 110 G CA 0.785 45.910 45.100 0.042 0.000 0.869 110 G HN 0.696 nan 8.290 nan 0.000 0.502 111 K N 0.262 120.670 120.400 0.013 0.000 2.031 111 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 111 K C 0.922 177.520 176.600 -0.003 0.000 1.049 111 K CA 1.083 57.372 56.287 0.004 0.000 0.939 111 K CB -0.022 32.479 32.500 0.001 0.000 0.717 111 K HN 0.606 nan 8.250 nan 0.000 0.438 112 E N 0.763 120.955 120.200 -0.014 0.000 6.582 112 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 112 E C -0.916 175.668 176.600 -0.026 0.000 1.234 112 E CA 0.355 56.737 56.400 -0.030 0.000 1.476 112 E CB -1.044 28.642 29.700 -0.025 0.000 0.955 112 E HN 0.461 nan 8.360 nan 0.000 0.300 113 I N 0.547 121.098 120.570 -0.031 0.000 2.648 113 I HA 0.645 4.815 4.170 -0.000 0.000 0.304 113 I C 0.067 176.165 176.117 -0.031 0.000 1.009 113 I CA -1.059 60.225 61.300 -0.026 0.000 1.114 113 I CB 1.786 39.772 38.000 -0.023 0.000 1.293 113 I HN 0.370 nan 8.210 nan 0.000 0.449 114 E N 4.251 124.436 120.200 -0.025 0.000 2.216 114 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 114 E C -1.296 175.289 176.600 -0.026 0.000 0.997 114 E CA -0.662 55.722 56.400 -0.026 0.000 0.817 114 E CB 1.664 31.352 29.700 -0.020 0.000 1.096 114 E HN 0.575 nan 8.360 nan 0.000 0.393 115 I N 2.680 123.232 120.570 -0.031 0.000 2.769 115 I HA 0.238 4.408 4.170 -0.000 0.000 0.298 115 I C -0.993 175.107 176.117 -0.029 0.000 1.128 115 I CA -0.985 60.297 61.300 -0.029 0.000 1.031 115 I CB 2.208 40.187 38.000 -0.035 0.000 1.235 115 I HN 0.399 nan 8.210 nan 0.000 0.423 116 D N 6.677 127.063 120.400 -0.024 0.000 2.274 116 D HA 0.632 5.272 4.640 -0.000 0.000 0.239 116 D C -0.565 175.721 176.300 -0.023 0.000 1.104 116 D CA 0.150 54.138 54.000 -0.022 0.000 0.840 116 D CB 1.933 42.723 40.800 -0.016 0.000 1.100 116 D HN 0.253 nan 8.370 nan 0.000 0.477 117 I N 1.227 121.782 120.570 -0.026 0.000 2.802 117 I HA 0.172 4.342 4.170 -0.000 0.000 0.298 117 I C -0.289 175.814 176.117 -0.022 0.000 1.176 117 I CA -0.907 60.378 61.300 -0.025 0.000 1.025 117 I CB 2.727 40.706 38.000 -0.035 0.000 1.243 117 I HN -0.049 nan 8.210 nan 0.000 0.424 118 E N 4.538 124.728 120.200 -0.017 0.000 2.183 118 E HA 0.306 4.656 4.350 -0.000 0.000 0.271 118 E C -2.043 174.549 176.600 -0.013 0.000 0.919 118 E CA -1.988 54.404 56.400 -0.014 0.000 0.781 118 E CB 1.713 31.407 29.700 -0.010 0.000 1.140 118 E HN 0.220 nan 8.360 nan 0.000 0.402 119 P HA -0.197 nan 4.420 nan 0.000 0.221 119 P C 1.134 178.431 177.300 -0.005 0.000 1.140 119 P CA 1.487 64.580 63.100 -0.010 0.000 0.797 119 P CB 0.305 32.000 31.700 -0.009 0.000 0.756 120 T N -2.745 111.807 114.554 -0.005 0.000 3.067 120 T HA 0.009 4.359 4.350 -0.000 0.000 0.257 120 T C 0.288 174.989 174.700 0.001 0.000 1.105 120 T CA 0.012 62.111 62.100 -0.002 0.000 1.104 120 T CB -0.677 68.189 68.868 -0.003 0.000 0.925 120 T HN 0.029 nan 8.240 nan 0.000 0.498 121 D N 2.034 122.434 120.400 -0.000 0.000 2.372 121 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 121 D C 0.191 176.498 176.300 0.013 0.000 1.121 121 D CA 0.251 54.252 54.000 0.002 0.000 0.898 121 D CB 0.731 41.528 40.800 -0.005 0.000 1.202 121 D HN 0.229 nan 8.370 nan 0.000 0.428 122 K N 0.678 121.088 120.400 0.015 0.000 2.154 122 K HA 0.171 4.491 4.320 -0.000 0.000 0.264 122 K C 0.866 177.483 176.600 0.029 0.000 1.008 122 K CA -0.697 55.608 56.287 0.030 0.000 0.937 122 K CB 1.374 33.889 32.500 0.025 0.000 1.002 122 K HN 0.132 nan 8.250 nan 0.000 0.469 123 V N 1.792 121.737 119.914 0.051 0.000 2.324 123 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 123 V C 2.271 178.368 176.094 0.005 0.000 1.060 123 V CA 2.035 64.350 62.300 0.024 0.000 1.042 123 V CB -0.607 31.238 31.823 0.037 0.000 0.650 123 V HN 0.902 nan 8.190 nan 0.000 0.450 124 E N 0.164 120.374 120.200 0.016 0.000 2.136 124 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 124 E C 2.445 179.045 176.600 0.000 0.000 1.019 124 E CA 2.129 58.534 56.400 0.008 0.000 0.819 124 E CB -0.156 29.552 29.700 0.013 0.000 0.739 124 E HN 0.521 nan 8.360 nan 0.000 0.458 125 R N 0.128 120.628 120.500 0.000 0.000 2.093 125 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 125 R C 2.484 178.777 176.300 -0.012 0.000 1.101 125 R CA 0.991 57.088 56.100 -0.005 0.000 0.979 125 R CB -0.150 30.148 30.300 -0.004 0.000 0.877 125 R HN 0.264 nan 8.270 nan 0.000 0.441 126 I N 1.097 121.657 120.570 -0.017 0.000 2.315 126 I HA -0.323 3.847 4.170 -0.000 0.000 0.251 126 I C 2.009 178.110 176.117 -0.027 0.000 1.125 126 I CA 1.530 62.813 61.300 -0.028 0.000 1.392 126 I CB -0.239 37.735 38.000 -0.043 0.000 1.065 126 I HN 0.187 nan 8.210 nan 0.000 0.424 127 K N 0.676 121.063 120.400 -0.022 0.000 2.103 127 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 127 K C 1.987 178.579 176.600 -0.014 0.000 1.052 127 K CA 1.112 57.388 56.287 -0.019 0.000 0.945 127 K CB -0.084 32.407 32.500 -0.014 0.000 0.722 127 K HN 0.365 nan 8.250 nan 0.000 0.443 128 E N 0.443 120.636 120.200 -0.011 0.000 2.110 128 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 128 E C 2.062 178.655 176.600 -0.011 0.000 0.988 128 E CA 0.783 57.177 56.400 -0.009 0.000 0.804 128 E CB 0.095 29.791 29.700 -0.007 0.000 0.745 128 E HN 0.164 nan 8.360 nan 0.000 0.458 129 R N 0.547 121.038 120.500 -0.014 0.000 2.073 129 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 129 R C 2.456 178.746 176.300 -0.016 0.000 1.134 129 R CA 0.766 56.856 56.100 -0.016 0.000 0.952 129 R CB -1.129 29.159 30.300 -0.020 0.000 0.850 129 R HN 0.129 nan 8.270 nan 0.000 0.433 130 V N 1.583 121.486 119.914 -0.019 0.000 2.255 130 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 130 V C 2.550 178.636 176.094 -0.013 0.000 1.051 130 V CA 2.145 64.434 62.300 -0.018 0.000 1.018 130 V CB -0.555 31.256 31.823 -0.020 0.000 0.641 130 V HN 0.424 nan 8.190 nan 0.000 0.445 131 E N 0.292 120.485 120.200 -0.011 0.000 2.033 131 E HA -0.338 4.012 4.350 -0.000 0.000 0.199 131 E C 2.278 178.873 176.600 -0.008 0.000 1.011 131 E CA 1.967 58.362 56.400 -0.008 0.000 0.815 131 E CB -0.307 29.389 29.700 -0.007 0.000 0.755 131 E HN 0.699 nan 8.360 nan 0.000 0.451 132 E N 0.197 120.392 120.200 -0.008 0.000 2.169 132 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 132 E C 1.915 178.510 176.600 -0.008 0.000 1.016 132 E CA 1.801 58.196 56.400 -0.008 0.000 0.817 132 E CB 0.080 29.775 29.700 -0.008 0.000 0.736 132 E HN 0.200 nan 8.360 nan 0.000 0.462 133 K N -0.782 119.613 120.400 -0.009 0.000 2.128 133 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 133 K C 1.811 178.406 176.600 -0.008 0.000 1.050 133 K CA 0.729 57.011 56.287 -0.009 0.000 0.966 133 K CB 0.277 32.770 32.500 -0.012 0.000 0.759 133 K HN 0.045 nan 8.250 nan 0.000 0.454 134 E N -0.594 119.601 120.200 -0.008 0.000 2.473 134 E HA 0.065 4.415 4.350 -0.000 0.000 0.204 134 E C 0.755 177.352 176.600 -0.005 0.000 0.994 134 E CA 0.399 56.795 56.400 -0.006 0.000 0.945 134 E CB 1.156 30.852 29.700 -0.007 0.000 0.990 134 E HN 0.443 nan 8.360 nan 0.000 0.493 135 G N 2.213 111.010 108.800 -0.005 0.000 2.147 135 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 135 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 135 G C 0.232 175.131 174.900 -0.003 0.000 1.005 135 G CA 0.176 45.273 45.100 -0.004 0.000 0.713 135 G HN 0.234 nan 8.290 nan 0.000 0.515 136 I N 1.323 121.890 120.570 -0.004 0.000 2.301 136 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 136 I C -1.949 174.166 176.117 -0.003 0.000 1.046 136 I CA -2.266 59.032 61.300 -0.003 0.000 1.282 136 I CB 1.180 39.178 38.000 -0.004 0.000 1.409 136 I HN -0.149 nan 8.210 nan 0.000 0.484 137 P HA 0.006 nan 4.420 nan 0.000 0.260 137 P C -2.014 175.285 177.300 -0.002 0.000 1.172 137 P CA -0.673 62.426 63.100 -0.002 0.000 0.760 137 P CB 0.136 31.836 31.700 -0.001 0.000 0.773 138 P HA -0.187 nan 4.420 nan 0.000 0.221 138 P C 1.268 178.567 177.300 -0.002 0.000 1.145 138 P CA 1.438 64.536 63.100 -0.004 0.000 0.795 138 P CB -0.162 31.536 31.700 -0.004 0.000 0.775 139 Q N -0.116 119.684 119.800 -0.001 0.000 2.135 139 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 139 Q C 1.805 177.805 176.000 0.001 0.000 0.981 139 Q CA 1.368 57.172 55.803 0.001 0.000 0.856 139 Q CB -0.526 28.213 28.738 0.001 0.000 0.902 139 Q HN 0.538 nan 8.270 nan 0.000 0.425 140 Q N 0.125 119.925 119.800 0.000 0.000 2.204 140 Q HA 0.153 4.493 4.340 -0.000 0.000 0.209 140 Q C -0.308 175.692 176.000 0.001 0.000 0.861 140 Q CA -0.163 55.641 55.803 0.001 0.000 0.971 140 Q CB 0.421 29.159 28.738 0.001 0.000 1.095 140 Q HN 0.219 nan 8.270 nan 0.000 0.486 141 Q N 1.366 121.165 119.800 -0.001 0.000 2.241 141 Q HA 0.401 4.741 4.340 -0.000 0.000 0.254 141 Q C -0.770 175.228 176.000 -0.004 0.000 0.917 141 Q CA -0.603 55.199 55.803 -0.003 0.000 0.919 141 Q CB 1.161 29.895 28.738 -0.007 0.000 1.237 141 Q HN 0.119 nan 8.270 nan 0.000 0.434 142 R N 2.988 123.486 120.500 -0.002 0.000 2.468 142 R HA 0.417 4.757 4.340 -0.000 0.000 0.302 142 R C -1.035 175.262 176.300 -0.004 0.000 1.041 142 R CA -0.404 55.694 56.100 -0.004 0.000 0.899 142 R CB 0.635 30.936 30.300 0.002 0.000 1.167 142 R HN 0.595 nan 8.270 nan 0.000 0.483 143 L N 3.737 124.946 121.223 -0.024 0.000 2.357 143 L HA 0.586 4.925 4.340 -0.000 0.000 0.273 143 L C 0.186 177.039 176.870 -0.028 0.000 1.080 143 L CA -0.589 54.234 54.840 -0.028 0.000 0.803 143 L CB 1.043 43.060 42.059 -0.070 0.000 1.174 143 L HN 0.419 nan 8.230 nan 0.000 0.443 144 I N 2.484 123.072 120.570 0.030 0.000 2.512 144 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 144 I C -1.478 174.728 176.117 0.148 0.000 1.069 144 I CA -0.547 60.785 61.300 0.053 0.000 1.056 144 I CB 2.038 40.070 38.000 0.053 0.000 1.229 144 I HN 0.378 nan 8.210 nan 0.000 0.429 145 Y N 5.943 126.215 120.300 -0.046 0.000 2.331 145 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 145 Y C 0.552 176.473 175.900 0.035 0.000 0.960 145 Y CA -1.119 56.980 58.100 -0.000 0.000 1.130 145 Y CB 1.620 40.054 38.460 -0.043 0.000 1.164 145 Y HN 0.693 nan 8.280 nan 0.000 0.458 146 S N 3.172 118.627 115.700 -0.409 0.000 3.292 146 S HA -0.170 4.300 4.470 -0.000 0.000 0.360 146 S C 1.143 175.676 174.600 -0.111 0.000 0.930 146 S CA 1.254 59.273 58.200 -0.303 0.000 1.317 146 S CB -2.050 60.892 63.200 -0.430 0.000 0.920 146 S HN 2.377 nan 8.310 nan 0.000 0.540 147 G N 1.254 110.016 108.800 -0.064 0.000 2.609 147 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.235 147 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.235 147 G C 0.217 175.126 174.900 0.016 0.000 1.177 147 G CA 0.621 45.707 45.100 -0.022 0.000 0.707 147 G HN 0.894 nan 8.290 nan 0.000 0.513 148 K N 2.093 122.524 120.400 0.051 0.000 2.401 148 K HA 0.242 4.562 4.320 -0.000 0.000 0.278 148 K C 0.818 177.445 176.600 0.044 0.000 1.018 148 K CA 0.335 56.685 56.287 0.105 0.000 0.981 148 K CB 0.859 33.511 32.500 0.253 0.000 0.933 148 K HN 0.843 nan 8.250 nan 0.000 0.477 149 Q N 2.762 122.586 119.800 0.040 0.000 2.465 149 Q HA 0.301 4.641 4.340 -0.000 0.000 0.237 149 Q C -0.456 175.511 176.000 -0.055 0.000 1.051 149 Q CA -0.367 55.428 55.803 -0.012 0.000 0.874 149 Q CB 0.483 29.226 28.738 0.008 0.000 1.207 149 Q HN 0.387 nan 8.270 nan 0.000 0.508 150 M N 3.282 122.726 119.600 -0.259 0.000 2.366 150 M HA -0.108 4.372 4.480 -0.000 0.000 0.414 150 M C 0.250 176.484 176.300 -0.109 0.000 1.578 150 M CA 0.611 55.613 55.300 -0.496 0.000 0.892 150 M CB -0.048 32.162 32.600 -0.649 0.000 2.082 150 M HN 0.633 nan 8.290 nan 0.000 0.498 151 N N 4.057 122.832 118.700 0.125 0.000 2.458 151 N HA -0.005 4.735 4.740 -0.000 0.000 0.270 151 N C -0.067 175.517 175.510 0.122 0.000 1.102 151 N CA -0.309 52.825 53.050 0.141 0.000 0.967 151 N CB 0.820 39.423 38.487 0.195 0.000 1.078 151 N HN 0.596 nan 8.380 nan 0.000 0.471 152 D N 1.998 122.434 120.400 0.060 0.000 2.348 152 D HA -0.094 4.546 4.640 -0.000 0.000 0.248 152 D C 0.559 176.892 176.300 0.054 0.000 1.142 152 D CA 0.276 54.304 54.000 0.047 0.000 0.904 152 D CB 0.348 41.160 40.800 0.019 0.000 0.901 152 D HN 0.548 nan 8.370 nan 0.000 0.523 153 E N 0.408 120.651 120.200 0.072 0.000 2.413 153 E HA 0.094 4.444 4.350 -0.000 0.000 0.203 153 E C 0.326 176.961 176.600 0.058 0.000 0.957 153 E CA 0.240 56.672 56.400 0.053 0.000 0.950 153 E CB 0.423 30.148 29.700 0.042 0.000 0.957 153 E HN 0.103 nan 8.360 nan 0.000 0.497 154 K N -0.412 120.046 120.400 0.098 0.000 2.179 154 K HA 0.300 4.620 4.320 -0.000 0.000 0.238 154 K C -0.044 176.617 176.600 0.101 0.000 1.033 154 K CA -0.375 55.958 56.287 0.077 0.000 0.926 154 K CB 1.053 33.582 32.500 0.048 0.000 1.151 154 K HN -0.086 nan 8.250 nan 0.000 0.492 155 T N -0.728 113.861 114.554 0.059 0.000 2.929 155 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 155 T C 1.071 175.838 174.700 0.112 0.000 1.014 155 T CA -0.176 61.962 62.100 0.062 0.000 1.051 155 T CB 1.419 70.297 68.868 0.017 0.000 1.028 155 T HN 0.561 nan 8.240 nan 0.000 0.485 156 A N 3.013 125.883 122.820 0.083 0.000 1.948 156 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 156 A C 2.551 180.171 177.584 0.061 0.000 1.177 156 A CA 2.396 54.476 52.037 0.072 0.000 0.636 156 A CB -1.301 17.696 19.000 -0.006 0.000 0.815 156 A HN 1.081 nan 8.150 nan 0.000 0.449 157 A N -0.071 122.764 122.820 0.024 0.000 1.902 157 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 157 A C 1.772 179.350 177.584 -0.010 0.000 1.181 157 A CA 1.803 53.843 52.037 0.004 0.000 0.623 157 A CB -0.675 18.320 19.000 -0.007 0.000 0.818 157 A HN 0.493 nan 8.150 nan 0.000 0.443 158 D N -1.248 119.121 120.400 -0.052 0.000 2.203 158 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 158 D C 0.749 176.878 176.300 -0.285 0.000 0.997 158 D CA 1.460 55.342 54.000 -0.198 0.000 0.863 158 D CB -0.256 40.354 40.800 -0.316 0.000 0.928 158 D HN 0.700 nan 8.370 nan 0.000 0.458 159 Y N -0.043 120.267 120.300 0.017 0.000 2.571 159 Y HA 0.175 4.725 4.550 -0.000 0.000 0.275 159 Y C 0.382 176.342 175.900 0.100 0.000 1.179 159 Y CA -0.264 57.878 58.100 0.070 0.000 1.242 159 Y CB 0.114 38.619 38.460 0.074 0.000 1.126 159 Y HN -0.223 nan 8.280 nan 0.000 0.524 160 K N 0.321 120.800 120.400 0.132 0.000 3.096 160 K HA -0.217 4.103 4.320 -0.000 0.000 0.266 160 K C -0.526 176.127 176.600 0.088 0.000 1.043 160 K CA 0.421 56.779 56.287 0.119 0.000 0.758 160 K CB -1.995 30.605 32.500 0.166 0.000 1.260 160 K HN 0.409 nan 8.250 nan 0.000 0.481 161 I N 1.365 121.899 120.570 -0.060 0.000 2.474 161 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 161 I C 0.459 176.522 176.117 -0.091 0.000 1.048 161 I CA -0.294 60.862 61.300 -0.240 0.000 1.383 161 I CB 0.607 38.406 38.000 -0.335 0.000 1.412 161 I HN 0.099 nan 8.210 nan 0.000 0.531 162 L N 5.805 126.993 121.223 -0.059 0.000 2.504 162 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 162 L C 0.903 177.767 176.870 -0.010 0.000 0.975 162 L CA -0.456 54.375 54.840 -0.015 0.000 0.864 162 L CB 1.504 43.576 42.059 0.021 0.000 1.212 162 L HN 0.907 nan 8.230 nan 0.000 0.416 163 G N 2.754 111.542 108.800 -0.021 0.000 2.987 163 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.363 163 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.363 163 G C 1.071 175.965 174.900 -0.010 0.000 1.224 163 G CA 1.118 46.210 45.100 -0.014 0.000 1.042 163 G HN 0.879 nan 8.290 nan 0.000 0.644 164 G N 1.081 109.885 108.800 0.008 0.000 2.470 164 G HA2 0.209 4.169 3.960 -0.000 0.000 0.220 164 G HA3 0.209 4.169 3.960 -0.000 0.000 0.220 164 G C 1.234 176.154 174.900 0.032 0.000 1.121 164 G CA 1.770 46.881 45.100 0.017 0.000 0.766 164 G HN 1.932 nan 8.290 nan 0.000 0.553 165 S N -0.582 115.148 115.700 0.049 0.000 2.571 165 S HA 0.199 4.669 4.470 -0.000 0.000 0.298 165 S C -0.256 174.390 174.600 0.076 0.000 1.280 165 S CA -0.477 57.794 58.200 0.119 0.000 1.052 165 S CB 1.577 64.800 63.200 0.039 0.000 0.799 165 S HN 0.130 nan 8.310 nan 0.000 0.501 166 V N 3.983 124.003 119.914 0.176 0.000 2.409 166 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 166 V C 0.046 176.173 176.094 0.054 0.000 1.020 166 V CA -0.721 61.599 62.300 0.034 0.000 0.848 166 V CB 1.113 32.918 31.823 -0.030 0.000 0.990 166 V HN 0.808 nan 8.190 nan 0.000 0.430 167 L N 4.519 125.694 121.223 -0.080 0.000 2.344 167 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 167 L C -0.712 176.005 176.870 -0.255 0.000 1.035 167 L CA -0.747 54.072 54.840 -0.035 0.000 0.807 167 L CB 1.344 43.373 42.059 -0.050 0.000 1.237 167 L HN 0.644 nan 8.230 nan 0.000 0.442 168 H N 1.549 120.643 119.070 0.040 0.000 2.529 168 H HA 0.467 5.023 4.556 -0.000 0.000 0.348 168 H C -0.674 174.654 175.328 0.000 0.000 1.079 168 H CA -0.523 55.534 56.048 0.016 0.000 1.198 168 H CB 1.781 31.550 29.762 0.012 0.000 1.521 168 H HN 0.362 nan 8.280 nan 0.000 0.514 169 L N 3.394 124.677 121.223 0.099 0.000 2.349 169 L HA 0.396 4.735 4.340 -0.000 0.000 0.275 169 L C -0.267 176.640 176.870 0.062 0.000 1.115 169 L CA -0.308 54.564 54.840 0.053 0.000 0.820 169 L CB 0.797 42.871 42.059 0.026 0.000 1.135 169 L HN 0.345 nan 8.230 nan 0.000 0.445 170 V N 3.791 123.728 119.914 0.038 0.000 3.156 170 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 170 V C -1.038 175.064 176.094 0.013 0.000 1.234 170 V CA -0.549 61.766 62.300 0.025 0.000 1.065 170 V CB 2.954 34.788 31.823 0.020 0.000 1.088 170 V HN 0.502 nan 8.190 nan 0.000 0.451 171 L N 0.792 122.019 121.223 0.007 0.000 2.720 171 L HA 0.928 5.268 4.340 -0.000 0.000 0.261 171 L C -0.909 175.962 176.870 0.001 0.000 1.046 171 L CA -0.032 54.810 54.840 0.004 0.000 0.886 171 L CB 1.982 44.044 42.059 0.005 0.000 1.493 171 L HN 0.869 nan 8.230 nan 0.000 0.407 172 A N 1.806 124.627 122.820 0.001 0.000 2.414 172 A HA 0.890 5.210 4.320 -0.000 0.000 0.306 172 A C -1.840 175.744 177.584 0.001 0.000 1.054 172 A CA -0.390 51.647 52.037 0.000 0.000 0.724 172 A CB 1.329 20.329 19.000 0.000 0.000 1.267 172 A HN 0.508 nan 8.150 nan 0.000 0.418 173 L N 1.787 123.010 121.223 -0.000 0.000 2.334 173 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 173 L C 1.337 178.207 176.870 0.000 0.000 1.014 173 L CA -0.542 54.298 54.840 0.000 0.000 0.815 173 L CB 1.740 43.799 42.059 -0.000 0.000 1.268 173 L HN 0.914 nan 8.230 nan 0.000 0.428 174 R N 1.544 122.045 120.500 0.000 0.000 2.062 174 R HA 0.118 4.458 4.340 -0.000 0.000 0.226 174 R C 1.094 177.394 176.300 0.000 0.000 1.125 174 R CA 0.590 56.690 56.100 0.001 0.000 0.966 174 R CB -0.318 29.983 30.300 0.001 0.000 0.861 174 R HN 0.814 nan 8.270 nan 0.000 0.433 175 G N -0.050 108.751 108.800 0.000 0.000 2.750 175 G HA2 0.348 4.308 3.960 -0.000 0.000 0.250 175 G HA3 0.348 4.308 3.960 -0.000 0.000 0.250 175 G C -0.057 174.843 174.900 -0.000 0.000 1.230 175 G CA 0.226 45.326 45.100 0.000 0.000 0.883 175 G HN 0.414 nan 8.290 nan 0.000 0.573 176 G N 0.000 108.800 108.800 -0.000 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 176 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925