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_L 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 -0.022 0.000 0.000 101 M CA 0.000 55.289 55.300 -0.018 0.000 0.000 101 M CB 0.000 32.587 32.600 -0.022 0.000 0.000 102 L N 7.165 128.375 121.223 -0.021 0.000 2.337 102 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 102 L C -1.006 175.847 176.870 -0.028 0.000 1.018 102 L CA -0.384 54.443 54.840 -0.023 0.000 0.876 102 L CB 0.814 42.863 42.059 -0.016 0.000 1.236 102 L HN 0.642 nan 8.230 nan 0.000 0.436 103 I N 1.009 121.554 120.570 -0.041 0.000 2.918 103 I HA 0.643 4.813 4.170 -0.000 0.000 0.316 103 I C -0.460 175.627 176.117 -0.050 0.000 1.001 103 I CA -0.595 60.673 61.300 -0.052 0.000 1.142 103 I CB 1.020 38.969 38.000 -0.085 0.000 1.356 103 I HN 0.365 nan 8.210 nan 0.000 0.524 104 K N 1.806 122.172 120.400 -0.056 0.000 2.378 104 K HA 0.747 5.067 4.320 -0.000 0.000 0.252 104 K C -1.590 174.955 176.600 -0.092 0.000 0.931 104 K CA -1.011 55.239 56.287 -0.062 0.000 0.794 104 K CB 2.660 35.129 32.500 -0.051 0.000 1.181 104 K HN 0.549 nan 8.250 nan 0.000 0.425 105 V N 2.693 122.551 119.914 -0.092 0.000 2.531 105 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 105 V C -1.218 174.809 176.094 -0.111 0.000 1.034 105 V CA -0.712 61.519 62.300 -0.115 0.000 0.865 105 V CB 1.508 33.283 31.823 -0.079 0.000 0.995 105 V HN 0.660 nan 8.190 nan 0.000 0.424 106 K N 4.110 124.409 120.400 -0.169 0.000 2.227 106 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 106 K C 0.281 176.876 176.600 -0.010 0.000 1.041 106 K CA -0.145 56.090 56.287 -0.087 0.000 0.905 106 K CB 1.327 33.769 32.500 -0.096 0.000 1.068 106 K HN 0.897 nan 8.250 nan 0.000 0.470 107 T N 2.044 116.600 114.554 0.003 0.000 2.701 107 T HA 0.015 4.365 4.350 -0.000 0.000 0.303 107 T C 0.940 175.660 174.700 0.034 0.000 1.030 107 T CA -0.375 61.733 62.100 0.014 0.000 1.010 107 T CB 0.349 69.221 68.868 0.006 0.000 1.007 107 T HN 0.405 nan 8.240 nan 0.000 0.532 108 L N 2.546 123.785 121.223 0.026 0.000 2.675 108 L HA 0.211 4.551 4.340 -0.000 0.000 0.239 108 L C 1.702 178.586 176.870 0.023 0.000 1.151 108 L CA 1.363 56.220 54.840 0.028 0.000 0.905 108 L CB -0.871 41.200 42.059 0.019 0.000 1.057 108 L HN 0.901 nan 8.230 nan 0.000 0.435 109 T N -5.413 109.155 114.554 0.023 0.000 3.275 109 T HA 0.358 4.708 4.350 -0.000 0.000 0.298 109 T C 1.061 175.775 174.700 0.023 0.000 0.988 109 T CA 0.066 62.177 62.100 0.019 0.000 0.936 109 T CB 0.015 68.890 68.868 0.012 0.000 1.159 109 T HN 0.312 nan 8.240 nan 0.000 0.519 110 G N 2.323 111.144 108.800 0.035 0.000 2.273 110 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 110 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 110 G C 0.637 175.552 174.900 0.025 0.000 1.047 110 G CA 0.811 45.937 45.100 0.043 0.000 0.869 110 G HN 0.696 nan 8.290 nan 0.000 0.502 111 K N 0.244 120.653 120.400 0.015 0.000 2.001 111 K HA 0.031 4.351 4.320 -0.000 0.000 0.208 111 K C 0.929 177.528 176.600 -0.002 0.000 1.048 111 K CA 1.106 57.396 56.287 0.005 0.000 0.932 111 K CB -0.028 32.473 32.500 0.002 0.000 0.715 111 K HN 0.610 nan 8.250 nan 0.000 0.437 112 E N 0.723 120.916 120.200 -0.011 0.000 6.582 112 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 112 E C -0.911 175.675 176.600 -0.024 0.000 1.234 112 E CA 0.356 56.739 56.400 -0.027 0.000 1.476 112 E CB -1.042 28.645 29.700 -0.022 0.000 0.955 112 E HN 0.459 nan 8.360 nan 0.000 0.300 113 I N 0.530 121.082 120.570 -0.030 0.000 2.648 113 I HA 0.647 4.817 4.170 -0.000 0.000 0.304 113 I C 0.073 176.171 176.117 -0.031 0.000 1.009 113 I CA -1.053 60.232 61.300 -0.025 0.000 1.114 113 I CB 1.779 39.766 38.000 -0.022 0.000 1.293 113 I HN 0.373 nan 8.210 nan 0.000 0.449 114 E N 4.153 124.338 120.200 -0.025 0.000 2.216 114 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 114 E C -1.304 175.280 176.600 -0.026 0.000 0.997 114 E CA -0.669 55.715 56.400 -0.026 0.000 0.817 114 E CB 1.688 31.376 29.700 -0.020 0.000 1.096 114 E HN 0.574 nan 8.360 nan 0.000 0.393 115 I N 2.683 123.235 120.570 -0.031 0.000 2.769 115 I HA 0.240 4.410 4.170 -0.000 0.000 0.298 115 I C -0.987 175.113 176.117 -0.029 0.000 1.128 115 I CA -0.986 60.297 61.300 -0.029 0.000 1.031 115 I CB 2.203 40.182 38.000 -0.035 0.000 1.235 115 I HN 0.400 nan 8.210 nan 0.000 0.423 116 D N 6.701 127.087 120.400 -0.024 0.000 2.274 116 D HA 0.634 5.274 4.640 -0.000 0.000 0.239 116 D C -0.567 175.719 176.300 -0.023 0.000 1.104 116 D CA 0.155 54.142 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 1.241 121.796 120.570 -0.026 0.000 2.827 117 I HA 0.163 4.333 4.170 -0.000 0.000 0.298 117 I C -0.317 175.786 176.117 -0.022 0.000 1.235 117 I CA -0.900 60.385 61.300 -0.025 0.000 1.021 117 I CB 2.739 40.718 38.000 -0.035 0.000 1.259 117 I HN -0.048 nan 8.210 nan 0.000 0.427 118 E N 4.628 124.818 120.200 -0.017 0.000 2.179 118 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 118 E C -2.042 174.550 176.600 -0.014 0.000 0.945 118 E CA -1.986 54.405 56.400 -0.014 0.000 0.792 118 E CB 1.697 31.391 29.700 -0.010 0.000 1.125 118 E HN 0.221 nan 8.360 nan 0.000 0.397 119 P HA -0.196 nan 4.420 nan 0.000 0.221 119 P C 1.132 178.428 177.300 -0.006 0.000 1.140 119 P CA 1.483 64.576 63.100 -0.011 0.000 0.797 119 P CB 0.303 31.997 31.700 -0.010 0.000 0.756 120 T N -2.761 111.790 114.554 -0.006 0.000 3.067 120 T HA 0.010 4.360 4.350 -0.000 0.000 0.257 120 T C 0.292 174.993 174.700 0.000 0.000 1.105 120 T CA 0.007 62.105 62.100 -0.003 0.000 1.104 120 T CB -0.668 68.198 68.868 -0.004 0.000 0.925 120 T HN 0.026 nan 8.240 nan 0.000 0.498 121 D N 2.054 122.453 120.400 -0.000 0.000 2.399 121 D HA 0.237 4.877 4.640 -0.000 0.000 0.241 121 D C 0.192 176.500 176.300 0.013 0.000 1.133 121 D CA 0.270 54.272 54.000 0.002 0.000 0.890 121 D CB 0.722 41.520 40.800 -0.004 0.000 1.201 121 D HN 0.232 nan 8.370 nan 0.000 0.432 122 K N 0.670 121.080 120.400 0.016 0.000 2.154 122 K HA 0.172 4.492 4.320 -0.000 0.000 0.264 122 K C 0.862 177.481 176.600 0.031 0.000 1.008 122 K CA -0.698 55.607 56.287 0.030 0.000 0.937 122 K CB 1.372 33.887 32.500 0.025 0.000 1.002 122 K HN 0.131 nan 8.250 nan 0.000 0.469 123 V N 1.795 121.743 119.914 0.056 0.000 2.324 123 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 123 V C 2.270 178.370 176.094 0.009 0.000 1.060 123 V CA 2.023 64.341 62.300 0.031 0.000 1.042 123 V CB -0.610 31.242 31.823 0.048 0.000 0.650 123 V HN 0.899 nan 8.190 nan 0.000 0.450 124 E N 0.183 120.394 120.200 0.019 0.000 2.136 124 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 124 E C 2.445 179.046 176.600 0.002 0.000 1.019 124 E CA 2.095 58.501 56.400 0.010 0.000 0.819 124 E CB -0.150 29.558 29.700 0.015 0.000 0.739 124 E HN 0.525 nan 8.360 nan 0.000 0.458 125 R N 0.147 120.648 120.500 0.002 0.000 2.093 125 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 125 R C 2.495 178.788 176.300 -0.011 0.000 1.101 125 R CA 1.021 57.119 56.100 -0.004 0.000 0.979 125 R CB -0.161 30.137 30.300 -0.003 0.000 0.877 125 R HN 0.261 nan 8.270 nan 0.000 0.441 126 I N 1.146 121.707 120.570 -0.015 0.000 2.248 126 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 126 I C 2.002 178.104 176.117 -0.025 0.000 1.107 126 I CA 1.561 62.845 61.300 -0.027 0.000 1.373 126 I CB -0.260 37.716 38.000 -0.040 0.000 1.055 126 I HN 0.190 nan 8.210 nan 0.000 0.418 127 K N 0.639 121.027 120.400 -0.020 0.000 2.103 127 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 127 K C 1.978 178.570 176.600 -0.013 0.000 1.052 127 K CA 1.085 57.362 56.287 -0.017 0.000 0.945 127 K CB -0.078 32.414 32.500 -0.013 0.000 0.722 127 K HN 0.381 nan 8.250 nan 0.000 0.443 128 E N 0.426 120.620 120.200 -0.010 0.000 2.110 128 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 128 E C 2.057 178.651 176.600 -0.010 0.000 0.988 128 E CA 0.705 57.100 56.400 -0.008 0.000 0.804 128 E CB 0.119 29.816 29.700 -0.006 0.000 0.745 128 E HN 0.161 nan 8.360 nan 0.000 0.458 129 R N 0.572 121.064 120.500 -0.014 0.000 2.073 129 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 129 R C 2.453 178.744 176.300 -0.016 0.000 1.134 129 R CA 0.782 56.873 56.100 -0.015 0.000 0.952 129 R CB -1.149 29.140 30.300 -0.020 0.000 0.850 129 R HN 0.126 nan 8.270 nan 0.000 0.433 130 V N 1.583 121.486 119.914 -0.018 0.000 2.255 130 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 130 V C 2.553 178.640 176.094 -0.013 0.000 1.051 130 V CA 2.155 64.445 62.300 -0.018 0.000 1.018 130 V CB -0.559 31.253 31.823 -0.020 0.000 0.641 130 V HN 0.428 nan 8.190 nan 0.000 0.445 131 E N 0.275 120.469 120.200 -0.010 0.000 2.023 131 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 131 E C 2.276 178.871 176.600 -0.007 0.000 1.003 131 E CA 1.953 58.348 56.400 -0.008 0.000 0.809 131 E CB -0.296 29.400 29.700 -0.006 0.000 0.755 131 E HN 0.703 nan 8.360 nan 0.000 0.449 132 E N 0.216 120.412 120.200 -0.008 0.000 2.169 132 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 132 E C 1.923 178.519 176.600 -0.007 0.000 1.016 132 E CA 1.793 58.189 56.400 -0.007 0.000 0.817 132 E CB 0.082 29.777 29.700 -0.008 0.000 0.736 132 E HN 0.199 nan 8.360 nan 0.000 0.462 133 K N -0.762 119.633 120.400 -0.009 0.000 2.128 133 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 133 K C 1.824 178.420 176.600 -0.007 0.000 1.050 133 K CA 0.750 57.031 56.287 -0.009 0.000 0.966 133 K CB 0.267 32.760 32.500 -0.011 0.000 0.759 133 K HN 0.049 nan 8.250 nan 0.000 0.454 134 E N -0.637 119.559 120.200 -0.008 0.000 2.447 134 E HA 0.064 4.414 4.350 -0.000 0.000 0.204 134 E C 0.782 177.380 176.600 -0.004 0.000 0.977 134 E CA 0.416 56.813 56.400 -0.006 0.000 0.950 134 E CB 1.162 30.858 29.700 -0.006 0.000 0.975 134 E HN 0.443 nan 8.360 nan 0.000 0.496 135 G N 2.179 110.976 108.800 -0.004 0.000 2.137 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 135 G C 0.243 175.141 174.900 -0.003 0.000 1.002 135 G CA 0.170 45.269 45.100 -0.003 0.000 0.702 135 G HN 0.235 nan 8.290 nan 0.000 0.515 136 I N 1.418 121.986 120.570 -0.004 0.000 2.291 136 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 136 I C -1.941 174.174 176.117 -0.003 0.000 1.064 136 I CA -2.225 59.073 61.300 -0.003 0.000 1.269 136 I CB 1.110 39.108 38.000 -0.003 0.000 1.418 136 I HN -0.149 nan 8.210 nan 0.000 0.485 137 P HA -0.002 nan 4.420 nan 0.000 0.260 137 P C -2.008 175.291 177.300 -0.002 0.000 1.172 137 P CA -0.649 62.450 63.100 -0.002 0.000 0.760 137 P CB 0.132 31.832 31.700 -0.001 0.000 0.773 138 P HA -0.181 nan 4.420 nan 0.000 0.221 138 P C 1.277 178.576 177.300 -0.001 0.000 1.145 138 P CA 1.422 64.520 63.100 -0.003 0.000 0.795 138 P CB -0.154 31.544 31.700 -0.003 0.000 0.775 139 Q N -0.066 119.734 119.800 0.000 0.000 2.096 139 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 139 Q C 1.810 177.811 176.000 0.001 0.000 0.982 139 Q CA 1.392 57.196 55.803 0.001 0.000 0.850 139 Q CB -0.539 28.200 28.738 0.002 0.000 0.901 139 Q HN 0.536 nan 8.270 nan 0.000 0.422 140 Q N 0.160 119.960 119.800 0.001 0.000 2.222 140 Q HA 0.150 4.490 4.340 -0.000 0.000 0.206 140 Q C -0.297 175.703 176.000 0.001 0.000 0.877 140 Q CA -0.156 55.647 55.803 0.001 0.000 0.958 140 Q CB 0.402 29.140 28.738 0.002 0.000 1.075 140 Q HN 0.223 nan 8.270 nan 0.000 0.483 141 Q N 1.355 121.154 119.800 -0.001 0.000 2.241 141 Q HA 0.398 4.738 4.340 -0.000 0.000 0.254 141 Q C -0.762 175.236 176.000 -0.004 0.000 0.917 141 Q CA -0.600 55.202 55.803 -0.002 0.000 0.919 141 Q CB 1.156 29.890 28.738 -0.006 0.000 1.237 141 Q HN 0.121 nan 8.270 nan 0.000 0.434 142 R N 2.973 123.472 120.500 -0.002 0.000 2.468 142 R HA 0.419 4.759 4.340 -0.000 0.000 0.302 142 R C -1.037 175.261 176.300 -0.005 0.000 1.041 142 R CA -0.406 55.692 56.100 -0.004 0.000 0.899 142 R CB 0.643 30.944 30.300 0.002 0.000 1.167 142 R HN 0.594 nan 8.270 nan 0.000 0.483 143 L N 3.748 124.957 121.223 -0.024 0.000 2.357 143 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 143 L C 0.183 177.035 176.870 -0.030 0.000 1.080 143 L CA -0.595 54.228 54.840 -0.029 0.000 0.803 143 L CB 1.048 43.065 42.059 -0.070 0.000 1.174 143 L HN 0.420 nan 8.230 nan 0.000 0.443 144 I N 2.435 123.021 120.570 0.027 0.000 2.512 144 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 144 I C -1.498 174.705 176.117 0.144 0.000 1.069 144 I CA -0.552 60.777 61.300 0.048 0.000 1.056 144 I CB 2.067 40.097 38.000 0.050 0.000 1.229 144 I HN 0.378 nan 8.210 nan 0.000 0.429 145 Y N 5.938 126.205 120.300 -0.055 0.000 2.331 145 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 145 Y C 0.562 176.480 175.900 0.029 0.000 0.960 145 Y CA -1.118 56.977 58.100 -0.008 0.000 1.130 145 Y CB 1.616 40.044 38.460 -0.054 0.000 1.164 145 Y HN 0.695 nan 8.280 nan 0.000 0.458 146 S N 3.175 118.621 115.700 -0.423 0.000 3.292 146 S HA -0.166 4.304 4.470 -0.000 0.000 0.360 146 S C 1.132 175.662 174.600 -0.118 0.000 0.930 146 S CA 1.274 59.288 58.200 -0.311 0.000 1.317 146 S CB -2.048 60.889 63.200 -0.440 0.000 0.920 146 S HN 2.383 nan 8.310 nan 0.000 0.540 147 G N 1.276 110.035 108.800 -0.068 0.000 2.609 147 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.235 147 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.235 147 G C 0.211 175.118 174.900 0.010 0.000 1.177 147 G CA 0.570 45.654 45.100 -0.026 0.000 0.707 147 G HN 0.899 nan 8.290 nan 0.000 0.513 148 K N 2.180 122.606 120.400 0.044 0.000 2.401 148 K HA 0.233 4.553 4.320 -0.000 0.000 0.278 148 K C 0.817 177.436 176.600 0.032 0.000 1.018 148 K CA 0.396 56.740 56.287 0.096 0.000 0.981 148 K CB 0.805 33.449 32.500 0.240 0.000 0.933 148 K HN 0.851 nan 8.250 nan 0.000 0.477 149 Q N 2.708 122.526 119.800 0.030 0.000 2.465 149 Q HA 0.304 4.644 4.340 -0.000 0.000 0.237 149 Q C -0.456 175.505 176.000 -0.065 0.000 1.051 149 Q CA -0.372 55.419 55.803 -0.020 0.000 0.874 149 Q CB 0.507 29.248 28.738 0.005 0.000 1.207 149 Q HN 0.385 nan 8.270 nan 0.000 0.508 150 M N 3.304 122.741 119.600 -0.272 0.000 2.366 150 M HA -0.106 4.374 4.480 -0.000 0.000 0.414 150 M C 0.249 176.487 176.300 -0.104 0.000 1.578 150 M CA 0.602 55.601 55.300 -0.502 0.000 0.892 150 M CB -0.044 32.169 32.600 -0.644 0.000 2.082 150 M HN 0.634 nan 8.290 nan 0.000 0.498 151 N N 4.075 122.859 118.700 0.140 0.000 2.430 151 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 151 N C -0.077 175.512 175.510 0.132 0.000 1.100 151 N CA -0.303 52.836 53.050 0.149 0.000 0.961 151 N CB 0.812 39.419 38.487 0.199 0.000 1.075 151 N HN 0.595 nan 8.380 nan 0.000 0.478 152 D N 2.010 122.449 120.400 0.065 0.000 2.348 152 D HA -0.094 4.546 4.640 -0.000 0.000 0.248 152 D C 0.550 176.884 176.300 0.057 0.000 1.142 152 D CA 0.275 54.306 54.000 0.051 0.000 0.904 152 D CB 0.349 41.162 40.800 0.023 0.000 0.901 152 D HN 0.548 nan 8.370 nan 0.000 0.523 153 E N 0.384 120.628 120.200 0.073 0.000 2.413 153 E HA 0.097 4.447 4.350 -0.000 0.000 0.203 153 E C 0.330 176.964 176.600 0.057 0.000 0.957 153 E CA 0.232 56.663 56.400 0.053 0.000 0.950 153 E CB 0.435 30.160 29.700 0.042 0.000 0.957 153 E HN 0.101 nan 8.360 nan 0.000 0.497 154 K N -0.401 120.055 120.400 0.095 0.000 2.179 154 K HA 0.301 4.621 4.320 -0.000 0.000 0.238 154 K C -0.049 176.607 176.600 0.094 0.000 1.033 154 K CA -0.359 55.969 56.287 0.069 0.000 0.926 154 K CB 1.015 33.531 32.500 0.027 0.000 1.151 154 K HN -0.085 nan 8.250 nan 0.000 0.492 155 T N -0.733 113.851 114.554 0.049 0.000 2.929 155 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 155 T C 1.060 175.823 174.700 0.106 0.000 1.014 155 T CA -0.187 61.947 62.100 0.057 0.000 1.051 155 T CB 1.425 70.300 68.868 0.013 0.000 1.028 155 T HN 0.560 nan 8.240 nan 0.000 0.485 156 A N 3.096 125.966 122.820 0.083 0.000 1.948 156 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 156 A C 2.544 180.163 177.584 0.059 0.000 1.177 156 A CA 2.414 54.495 52.037 0.074 0.000 0.636 156 A CB -1.285 17.712 19.000 -0.005 0.000 0.815 156 A HN 1.083 nan 8.150 nan 0.000 0.449 157 A N -0.122 122.711 122.820 0.021 0.000 1.902 157 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 157 A C 1.776 179.352 177.584 -0.014 0.000 1.181 157 A CA 1.783 53.821 52.037 0.002 0.000 0.623 157 A CB -0.656 18.338 19.000 -0.009 0.000 0.818 157 A HN 0.492 nan 8.150 nan 0.000 0.443 158 D N -1.204 119.161 120.400 -0.058 0.000 2.203 158 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 158 D C 0.760 176.888 176.300 -0.286 0.000 0.997 158 D CA 1.469 55.346 54.000 -0.206 0.000 0.863 158 D CB -0.259 40.340 40.800 -0.334 0.000 0.928 158 D HN 0.700 nan 8.370 nan 0.000 0.458 159 Y N -0.034 120.278 120.300 0.020 0.000 2.532 159 Y HA 0.173 4.723 4.550 0.000 0.000 0.283 159 Y C 0.400 176.363 175.900 0.104 0.000 1.181 159 Y CA -0.251 57.893 58.100 0.074 0.000 1.256 159 Y CB 0.111 38.619 38.460 0.081 0.000 1.112 159 Y HN -0.220 nan 8.280 nan 0.000 0.521 160 K N 0.272 120.754 120.400 0.136 0.000 3.096 160 K HA -0.219 4.101 4.320 -0.000 0.000 0.266 160 K C -0.506 176.147 176.600 0.088 0.000 1.043 160 K CA 0.421 56.781 56.287 0.121 0.000 0.758 160 K CB -2.001 30.601 32.500 0.169 0.000 1.260 160 K HN 0.411 nan 8.250 nan 0.000 0.481 161 I N 1.378 121.912 120.570 -0.061 0.000 2.474 161 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 161 I C 0.477 176.537 176.117 -0.094 0.000 1.048 161 I CA -0.230 60.924 61.300 -0.244 0.000 1.383 161 I CB 0.572 38.369 38.000 -0.338 0.000 1.412 161 I HN 0.098 nan 8.210 nan 0.000 0.531 162 L N 5.864 127.049 121.223 -0.063 0.000 2.504 162 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 162 L C 0.910 177.773 176.870 -0.012 0.000 0.975 162 L CA -0.450 54.380 54.840 -0.017 0.000 0.864 162 L CB 1.487 43.558 42.059 0.020 0.000 1.212 162 L HN 0.910 nan 8.230 nan 0.000 0.416 163 G N 2.760 111.546 108.800 -0.022 0.000 2.987 163 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.363 163 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.363 163 G C 1.071 175.963 174.900 -0.012 0.000 1.224 163 G CA 1.109 46.199 45.100 -0.016 0.000 1.042 163 G HN 0.872 nan 8.290 nan 0.000 0.644 164 G N 1.090 109.894 108.800 0.006 0.000 2.470 164 G HA2 0.212 4.172 3.960 -0.000 0.000 0.220 164 G HA3 0.212 4.172 3.960 -0.000 0.000 0.220 164 G C 1.234 176.152 174.900 0.031 0.000 1.121 164 G CA 1.771 46.881 45.100 0.016 0.000 0.766 164 G HN 1.936 nan 8.290 nan 0.000 0.553 165 S N -0.565 115.163 115.700 0.046 0.000 2.571 165 S HA 0.205 4.675 4.470 -0.000 0.000 0.298 165 S C -0.255 174.388 174.600 0.072 0.000 1.280 165 S CA -0.484 57.785 58.200 0.114 0.000 1.052 165 S CB 1.582 64.798 63.200 0.027 0.000 0.799 165 S HN 0.131 nan 8.310 nan 0.000 0.501 166 V N 3.996 124.013 119.914 0.172 0.000 2.409 166 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 166 V C 0.041 176.161 176.094 0.043 0.000 1.020 166 V CA -0.729 61.587 62.300 0.028 0.000 0.848 166 V CB 1.131 32.931 31.823 -0.038 0.000 0.990 166 V HN 0.812 nan 8.190 nan 0.000 0.430 167 L N 4.534 125.702 121.223 -0.091 0.000 2.334 167 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 167 L C -0.732 175.979 176.870 -0.264 0.000 1.036 167 L CA -0.740 54.072 54.840 -0.047 0.000 0.807 167 L CB 1.374 43.400 42.059 -0.054 0.000 1.231 167 L HN 0.650 nan 8.230 nan 0.000 0.438 168 H N 1.664 120.758 119.070 0.040 0.000 2.529 168 H HA 0.466 5.021 4.556 -0.000 0.000 0.348 168 H C -0.665 174.663 175.328 -0.000 0.000 1.079 168 H CA -0.526 55.531 56.048 0.015 0.000 1.198 168 H CB 1.766 31.535 29.762 0.011 0.000 1.521 168 H HN 0.364 nan 8.280 nan 0.000 0.514 169 L N 3.377 124.659 121.223 0.099 0.000 2.349 169 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 169 L C -0.262 176.645 176.870 0.062 0.000 1.115 169 L CA -0.312 54.559 54.840 0.053 0.000 0.820 169 L CB 0.813 42.888 42.059 0.026 0.000 1.135 169 L HN 0.347 nan 8.230 nan 0.000 0.445 170 V N 3.709 123.645 119.914 0.037 0.000 3.167 170 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 170 V C -1.055 175.046 176.094 0.012 0.000 1.207 170 V CA -0.537 61.778 62.300 0.024 0.000 1.059 170 V CB 2.958 34.792 31.823 0.019 0.000 1.079 170 V HN 0.502 nan 8.190 nan 0.000 0.446 171 L N 0.869 122.096 121.223 0.006 0.000 2.720 171 L HA 0.947 5.287 4.340 -0.000 0.000 0.261 171 L C -0.895 175.976 176.870 0.001 0.000 1.046 171 L CA -0.035 54.807 54.840 0.004 0.000 0.886 171 L CB 2.014 44.076 42.059 0.005 0.000 1.493 171 L HN 0.877 nan 8.230 nan 0.000 0.407 172 A N 1.701 124.521 122.820 0.001 0.000 2.414 172 A HA 0.887 5.207 4.320 -0.000 0.000 0.306 172 A C -1.869 175.716 177.584 0.000 0.000 1.054 172 A CA -0.384 51.653 52.037 -0.000 0.000 0.724 172 A CB 1.346 20.346 19.000 0.000 0.000 1.267 172 A HN 0.503 nan 8.150 nan 0.000 0.418 173 L N 1.745 122.967 121.223 -0.000 0.000 2.334 173 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 173 L C 1.336 178.206 176.870 -0.000 0.000 1.014 173 L CA -0.557 54.283 54.840 -0.000 0.000 0.815 173 L CB 1.759 43.818 42.059 -0.000 0.000 1.268 173 L HN 0.915 nan 8.230 nan 0.000 0.428 174 R N 1.503 122.004 120.500 0.000 0.000 2.062 174 R HA 0.117 4.457 4.340 -0.000 0.000 0.226 174 R C 1.081 177.381 176.300 0.000 0.000 1.125 174 R CA 0.598 56.699 56.100 0.000 0.000 0.966 174 R CB -0.318 29.982 30.300 0.001 0.000 0.861 174 R HN 0.815 nan 8.270 nan 0.000 0.433 175 G N -0.063 108.737 108.800 0.000 0.000 2.750 175 G HA2 0.347 4.307 3.960 -0.000 0.000 0.250 175 G HA3 0.347 4.307 3.960 -0.000 0.000 0.250 175 G C -0.066 174.834 174.900 -0.000 0.000 1.230 175 G CA 0.223 45.323 45.100 -0.000 0.000 0.883 175 G HN 0.412 nan 8.290 nan 0.000 0.573 176 G N 0.000 108.800 108.800 -0.001 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 45.099 45.100 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925