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_J 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 7.167 128.378 121.223 -0.020 0.000 2.337 102 L HA 0.634 4.974 4.340 0.000 0.000 0.269 102 L C -1.005 175.849 176.870 -0.028 0.000 1.018 102 L CA -0.386 54.441 54.840 -0.022 0.000 0.876 102 L CB 0.817 42.866 42.059 -0.015 0.000 1.236 102 L HN 0.644 nan 8.230 nan 0.000 0.436 103 I N 1.028 121.574 120.570 -0.040 0.000 2.918 103 I HA 0.640 4.810 4.170 0.000 0.000 0.316 103 I C -0.466 175.622 176.117 -0.049 0.000 1.001 103 I CA -0.583 60.686 61.300 -0.051 0.000 1.142 103 I CB 1.020 38.970 38.000 -0.084 0.000 1.356 103 I HN 0.370 nan 8.210 nan 0.000 0.524 104 K N 1.888 122.255 120.400 -0.055 0.000 2.378 104 K HA 0.741 5.062 4.320 0.000 0.000 0.252 104 K C -1.586 174.959 176.600 -0.092 0.000 0.931 104 K CA -1.006 55.245 56.287 -0.061 0.000 0.794 104 K CB 2.644 35.114 32.500 -0.051 0.000 1.181 104 K HN 0.552 nan 8.250 nan 0.000 0.425 105 V N 2.747 122.606 119.914 -0.092 0.000 2.487 105 V HA 0.365 4.485 4.120 0.000 0.000 0.298 105 V C -1.200 174.826 176.094 -0.113 0.000 1.028 105 V CA -0.711 61.519 62.300 -0.116 0.000 0.860 105 V CB 1.487 33.262 31.823 -0.080 0.000 0.991 105 V HN 0.660 nan 8.190 nan 0.000 0.427 106 K N 4.157 124.452 120.400 -0.176 0.000 2.248 106 K HA 0.417 4.737 4.320 0.000 0.000 0.281 106 K C 0.282 176.871 176.600 -0.017 0.000 1.054 106 K CA -0.137 56.091 56.287 -0.098 0.000 0.903 106 K CB 1.292 33.718 32.500 -0.123 0.000 1.077 106 K HN 0.897 nan 8.250 nan 0.000 0.474 107 T N 2.092 116.645 114.554 -0.001 0.000 2.701 107 T HA 0.013 4.363 4.350 0.000 0.000 0.303 107 T C 0.945 175.664 174.700 0.032 0.000 1.030 107 T CA -0.377 61.730 62.100 0.012 0.000 1.010 107 T CB 0.353 69.223 68.868 0.005 0.000 1.007 107 T HN 0.405 nan 8.240 nan 0.000 0.532 108 L N 2.665 123.904 121.223 0.025 0.000 2.675 108 L HA 0.203 4.543 4.340 0.000 0.000 0.239 108 L C 1.713 178.597 176.870 0.024 0.000 1.151 108 L CA 1.375 56.232 54.840 0.028 0.000 0.905 108 L CB -0.887 41.183 42.059 0.019 0.000 1.057 108 L HN 0.903 nan 8.230 nan 0.000 0.435 109 T N -5.458 109.110 114.554 0.023 0.000 3.275 109 T HA 0.360 4.710 4.350 0.000 0.000 0.298 109 T C 1.063 175.776 174.700 0.023 0.000 0.988 109 T CA 0.073 62.184 62.100 0.018 0.000 0.936 109 T CB 0.037 68.912 68.868 0.012 0.000 1.159 109 T HN 0.315 nan 8.240 nan 0.000 0.519 110 G N 2.308 111.129 108.800 0.034 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 0.623 175.537 174.900 0.023 0.000 1.047 110 G CA 0.787 45.912 45.100 0.041 0.000 0.869 110 G HN 0.690 nan 8.290 nan 0.000 0.502 111 K N 0.239 120.646 120.400 0.013 0.000 2.007 111 K HA 0.041 4.362 4.320 0.000 0.000 0.206 111 K C 0.924 177.521 176.600 -0.004 0.000 1.047 111 K CA 1.091 57.380 56.287 0.004 0.000 0.937 111 K CB -0.023 32.477 32.500 0.000 0.000 0.718 111 K HN 0.611 nan 8.250 nan 0.000 0.438 112 E N 0.723 120.915 120.200 -0.014 0.000 6.582 112 E HA -0.153 4.197 4.350 0.000 0.000 0.193 112 E C -0.924 175.660 176.600 -0.026 0.000 1.234 112 E CA 0.353 56.735 56.400 -0.030 0.000 1.476 112 E CB -1.038 28.646 29.700 -0.025 0.000 0.955 112 E HN 0.457 nan 8.360 nan 0.000 0.300 113 I N 0.551 121.102 120.570 -0.032 0.000 2.648 113 I HA 0.650 4.820 4.170 0.000 0.000 0.304 113 I C 0.060 176.158 176.117 -0.032 0.000 1.009 113 I CA -1.061 60.224 61.300 -0.026 0.000 1.114 113 I CB 1.791 39.777 38.000 -0.023 0.000 1.293 113 I HN 0.375 nan 8.210 nan 0.000 0.449 114 E N 4.151 124.336 120.200 -0.025 0.000 2.216 114 E HA 0.665 5.015 4.350 0.000 0.000 0.279 114 E C -1.302 175.282 176.600 -0.026 0.000 0.997 114 E CA -0.662 55.722 56.400 -0.026 0.000 0.817 114 E CB 1.674 31.362 29.700 -0.020 0.000 1.096 114 E HN 0.574 nan 8.360 nan 0.000 0.393 115 I N 2.668 123.220 120.570 -0.031 0.000 2.769 115 I HA 0.240 4.410 4.170 0.000 0.000 0.298 115 I C -0.996 175.103 176.117 -0.029 0.000 1.128 115 I CA -0.989 60.293 61.300 -0.030 0.000 1.031 115 I CB 2.210 40.189 38.000 -0.035 0.000 1.235 115 I HN 0.402 nan 8.210 nan 0.000 0.423 116 D N 6.669 127.055 120.400 -0.024 0.000 2.274 116 D HA 0.632 5.272 4.640 0.000 0.000 0.239 116 D C -0.567 175.719 176.300 -0.023 0.000 1.104 116 D CA 0.152 54.139 54.000 -0.022 0.000 0.840 116 D CB 1.932 42.722 40.800 -0.016 0.000 1.100 116 D HN 0.252 nan 8.370 nan 0.000 0.477 117 I N 1.236 121.791 120.570 -0.026 0.000 2.802 117 I HA 0.163 4.333 4.170 0.000 0.000 0.298 117 I C -0.307 175.796 176.117 -0.022 0.000 1.176 117 I CA -0.902 60.383 61.300 -0.025 0.000 1.025 117 I CB 2.744 40.723 38.000 -0.035 0.000 1.243 117 I HN -0.049 nan 8.210 nan 0.000 0.424 118 E N 4.600 124.790 120.200 -0.017 0.000 2.179 118 E HA 0.305 4.655 4.350 0.000 0.000 0.275 118 E C -2.037 174.555 176.600 -0.013 0.000 0.945 118 E CA -1.983 54.408 56.400 -0.014 0.000 0.792 118 E CB 1.685 31.379 29.700 -0.010 0.000 1.125 118 E HN 0.222 nan 8.360 nan 0.000 0.397 119 P HA -0.198 nan 4.420 nan 0.000 0.221 119 P C 1.141 178.437 177.300 -0.006 0.000 1.140 119 P CA 1.489 64.582 63.100 -0.011 0.000 0.797 119 P CB 0.306 32.000 31.700 -0.009 0.000 0.756 120 T N -2.740 111.811 114.554 -0.005 0.000 3.067 120 T HA 0.007 4.357 4.350 0.000 0.000 0.257 120 T C 0.298 174.998 174.700 0.000 0.000 1.105 120 T CA 0.026 62.124 62.100 -0.003 0.000 1.104 120 T CB -0.679 68.187 68.868 -0.004 0.000 0.925 120 T HN 0.029 nan 8.240 nan 0.000 0.498 121 D N 2.006 122.406 120.400 -0.000 0.000 2.382 121 D HA 0.242 4.882 4.640 0.000 0.000 0.240 121 D C 0.193 176.500 176.300 0.013 0.000 1.146 121 D CA 0.254 54.255 54.000 0.002 0.000 0.897 121 D CB 0.717 41.514 40.800 -0.004 0.000 1.197 121 D HN 0.229 nan 8.370 nan 0.000 0.432 122 K N 0.628 121.037 120.400 0.016 0.000 2.154 122 K HA 0.177 4.497 4.320 0.000 0.000 0.264 122 K C 0.859 177.477 176.600 0.030 0.000 1.008 122 K CA -0.699 55.605 56.287 0.030 0.000 0.937 122 K CB 1.395 33.910 32.500 0.025 0.000 1.002 122 K HN 0.128 nan 8.250 nan 0.000 0.469 123 V N 1.801 121.747 119.914 0.054 0.000 2.324 123 V HA -0.286 3.834 4.120 0.000 0.000 0.250 123 V C 2.268 178.367 176.094 0.007 0.000 1.060 123 V CA 2.025 64.342 62.300 0.028 0.000 1.042 123 V CB -0.606 31.243 31.823 0.044 0.000 0.650 123 V HN 0.899 nan 8.190 nan 0.000 0.450 124 E N 0.173 120.383 120.200 0.017 0.000 2.136 124 E HA -0.335 4.015 4.350 0.000 0.000 0.202 124 E C 2.446 179.047 176.600 0.001 0.000 1.019 124 E CA 2.098 58.504 56.400 0.009 0.000 0.819 124 E CB -0.152 29.557 29.700 0.014 0.000 0.739 124 E HN 0.523 nan 8.360 nan 0.000 0.458 125 R N 0.143 120.644 120.500 0.001 0.000 2.093 125 R HA -0.041 4.299 4.340 0.000 0.000 0.224 125 R C 2.499 178.793 176.300 -0.011 0.000 1.101 125 R CA 1.040 57.137 56.100 -0.004 0.000 0.979 125 R CB -0.166 30.132 30.300 -0.003 0.000 0.877 125 R HN 0.261 nan 8.270 nan 0.000 0.441 126 I N 1.140 121.700 120.570 -0.016 0.000 2.248 126 I HA -0.334 3.836 4.170 0.000 0.000 0.248 126 I C 2.045 178.146 176.117 -0.026 0.000 1.107 126 I CA 1.566 62.849 61.300 -0.028 0.000 1.373 126 I CB -0.264 37.711 38.000 -0.041 0.000 1.055 126 I HN 0.193 nan 8.210 nan 0.000 0.418 127 K N 0.655 121.042 120.400 -0.021 0.000 2.097 127 K HA -0.147 4.173 4.320 0.000 0.000 0.205 127 K C 1.995 178.587 176.600 -0.014 0.000 1.050 127 K CA 1.170 57.446 56.287 -0.018 0.000 0.938 127 K CB -0.094 32.398 32.500 -0.014 0.000 0.718 127 K HN 0.378 nan 8.250 nan 0.000 0.442 128 E N 0.388 120.581 120.200 -0.011 0.000 2.110 128 E HA -0.155 4.195 4.350 0.000 0.000 0.193 128 E C 2.067 178.660 176.600 -0.011 0.000 0.988 128 E CA 0.740 57.135 56.400 -0.009 0.000 0.804 128 E CB 0.107 29.803 29.700 -0.007 0.000 0.745 128 E HN 0.165 nan 8.360 nan 0.000 0.458 129 R N 0.557 121.048 120.500 -0.014 0.000 2.073 129 R HA -0.104 4.236 4.340 0.000 0.000 0.234 129 R C 2.458 178.749 176.300 -0.016 0.000 1.134 129 R CA 0.778 56.868 56.100 -0.016 0.000 0.952 129 R CB -1.147 29.141 30.300 -0.020 0.000 0.850 129 R HN 0.127 nan 8.270 nan 0.000 0.433 130 V N 1.600 121.503 119.914 -0.019 0.000 2.255 130 V HA -0.268 3.852 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 2.168 64.457 62.300 -0.018 0.000 1.018 130 V CB -0.564 31.247 31.823 -0.020 0.000 0.641 130 V HN 0.429 nan 8.190 nan 0.000 0.445 131 E N 0.297 120.491 120.200 -0.011 0.000 2.033 131 E HA -0.339 4.011 4.350 0.000 0.000 0.199 131 E C 2.278 178.874 176.600 -0.008 0.000 1.011 131 E CA 1.974 58.369 56.400 -0.008 0.000 0.815 131 E CB -0.312 29.384 29.700 -0.007 0.000 0.755 131 E HN 0.701 nan 8.360 nan 0.000 0.451 132 E N 0.202 120.397 120.200 -0.008 0.000 2.169 132 E HA -0.278 4.072 4.350 0.000 0.000 0.202 132 E C 1.918 178.513 176.600 -0.008 0.000 1.016 132 E CA 1.799 58.194 56.400 -0.007 0.000 0.817 132 E CB 0.079 29.774 29.700 -0.008 0.000 0.736 132 E HN 0.203 nan 8.360 nan 0.000 0.462 133 K N -0.776 119.618 120.400 -0.009 0.000 2.128 133 K HA -0.005 4.315 4.320 0.000 0.000 0.202 133 K C 1.794 178.389 176.600 -0.008 0.000 1.050 133 K CA 0.732 57.014 56.287 -0.009 0.000 0.966 133 K CB 0.280 32.773 32.500 -0.012 0.000 0.759 133 K HN 0.043 nan 8.250 nan 0.000 0.454 134 E N -0.593 119.602 120.200 -0.008 0.000 2.473 134 E HA 0.067 4.417 4.350 0.000 0.000 0.204 134 E C 0.754 177.351 176.600 -0.005 0.000 0.994 134 E CA 0.384 56.780 56.400 -0.006 0.000 0.945 134 E CB 1.171 30.867 29.700 -0.007 0.000 0.990 134 E HN 0.444 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 -0.271 3.689 3.960 0.000 0.000 0.244 135 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 135 G C 0.248 175.146 174.900 -0.003 0.000 1.005 135 G CA 0.199 45.297 45.100 -0.004 0.000 0.713 135 G HN 0.241 nan 8.290 nan 0.000 0.515 136 I N 1.333 121.901 120.570 -0.004 0.000 2.301 136 I HA 0.231 4.401 4.170 0.000 0.000 0.292 136 I C -1.951 174.164 176.117 -0.003 0.000 1.046 136 I CA -2.261 59.037 61.300 -0.003 0.000 1.282 136 I CB 1.160 39.158 38.000 -0.004 0.000 1.409 136 I HN -0.153 nan 8.210 nan 0.000 0.484 137 P HA 0.006 nan 4.420 nan 0.000 0.260 137 P C -2.010 175.289 177.300 -0.002 0.000 1.172 137 P CA -0.673 62.426 63.100 -0.002 0.000 0.760 137 P CB 0.133 31.832 31.700 -0.001 0.000 0.773 138 P HA -0.186 nan 4.420 nan 0.000 0.221 138 P C 1.262 178.561 177.300 -0.002 0.000 1.145 138 P CA 1.427 64.525 63.100 -0.003 0.000 0.795 138 P CB -0.158 31.540 31.700 -0.003 0.000 0.775 139 Q N -0.094 119.706 119.800 -0.000 0.000 2.096 139 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 139 Q C 1.827 177.828 176.000 0.001 0.000 0.982 139 Q CA 1.373 57.177 55.803 0.001 0.000 0.850 139 Q CB -0.529 28.210 28.738 0.001 0.000 0.901 139 Q HN 0.538 nan 8.270 nan 0.000 0.422 140 Q N 0.133 119.933 119.800 0.001 0.000 2.222 140 Q HA 0.147 4.487 4.340 0.000 0.000 0.206 140 Q C -0.273 175.727 176.000 0.001 0.000 0.877 140 Q CA -0.155 55.648 55.803 0.001 0.000 0.958 140 Q CB 0.401 29.140 28.738 0.001 0.000 1.075 140 Q HN 0.224 nan 8.270 nan 0.000 0.483 141 Q N 1.404 121.203 119.800 -0.001 0.000 2.256 141 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 141 Q C -0.758 175.240 176.000 -0.004 0.000 0.916 141 Q CA -0.549 55.252 55.803 -0.003 0.000 0.932 141 Q CB 1.118 29.852 28.738 -0.007 0.000 1.207 141 Q HN 0.118 nan 8.270 nan 0.000 0.426 142 R N 3.031 123.529 120.500 -0.002 0.000 2.468 142 R HA 0.422 4.762 4.340 0.000 0.000 0.302 142 R C -1.016 175.281 176.300 -0.005 0.000 1.041 142 R CA -0.412 55.685 56.100 -0.004 0.000 0.899 142 R CB 0.657 30.958 30.300 0.002 0.000 1.167 142 R HN 0.592 nan 8.270 nan 0.000 0.483 143 L N 3.749 124.957 121.223 -0.024 0.000 2.357 143 L HA 0.596 4.936 4.340 0.000 0.000 0.273 143 L C 0.173 177.026 176.870 -0.029 0.000 1.080 143 L CA -0.617 54.206 54.840 -0.029 0.000 0.803 143 L CB 1.075 43.092 42.059 -0.070 0.000 1.174 143 L HN 0.421 nan 8.230 nan 0.000 0.443 144 I N 2.401 122.988 120.570 0.029 0.000 2.512 144 I HA 0.248 4.418 4.170 0.000 0.000 0.287 144 I C -1.506 174.699 176.117 0.147 0.000 1.069 144 I CA -0.551 60.779 61.300 0.050 0.000 1.056 144 I CB 2.082 40.112 38.000 0.050 0.000 1.229 144 I HN 0.378 nan 8.210 nan 0.000 0.429 145 Y N 5.922 126.192 120.300 -0.051 0.000 2.331 145 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 145 Y C 0.556 176.475 175.900 0.032 0.000 0.960 145 Y CA -1.118 56.980 58.100 -0.004 0.000 1.130 145 Y CB 1.636 40.067 38.460 -0.047 0.000 1.164 145 Y HN 0.693 nan 8.280 nan 0.000 0.458 146 S N 3.162 118.611 115.700 -0.418 0.000 3.292 146 S HA -0.169 4.301 4.470 0.000 0.000 0.360 146 S C 1.141 175.672 174.600 -0.115 0.000 0.930 146 S CA 1.279 59.294 58.200 -0.308 0.000 1.317 146 S CB -2.057 60.882 63.200 -0.435 0.000 0.920 146 S HN 2.388 nan 8.310 nan 0.000 0.540 147 G N 1.170 109.930 108.800 -0.067 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 0.207 175.115 174.900 0.012 0.000 1.177 147 G CA 0.597 45.682 45.100 -0.025 0.000 0.707 147 G HN 0.892 nan 8.290 nan 0.000 0.513 148 K N 2.101 122.529 120.400 0.047 0.000 2.401 148 K HA 0.243 4.563 4.320 0.000 0.000 0.278 148 K C 0.808 177.429 176.600 0.037 0.000 1.018 148 K CA 0.334 56.681 56.287 0.100 0.000 0.981 148 K CB 0.859 33.506 32.500 0.245 0.000 0.933 148 K HN 0.842 nan 8.250 nan 0.000 0.477 149 Q N 2.760 122.580 119.800 0.033 0.000 2.465 149 Q HA 0.302 4.642 4.340 0.000 0.000 0.237 149 Q C -0.450 175.512 176.000 -0.063 0.000 1.051 149 Q CA -0.365 55.427 55.803 -0.017 0.000 0.874 149 Q CB 0.502 29.244 28.738 0.006 0.000 1.207 149 Q HN 0.387 nan 8.270 nan 0.000 0.508 150 M N 3.297 122.736 119.600 -0.269 0.000 2.323 150 M HA -0.103 4.377 4.480 0.000 0.000 0.386 150 M C 0.248 176.482 176.300 -0.110 0.000 1.525 150 M CA 0.597 55.596 55.300 -0.502 0.000 0.914 150 M CB -0.028 32.182 32.600 -0.649 0.000 2.042 150 M HN 0.635 nan 8.290 nan 0.000 0.483 151 N N 4.051 122.827 118.700 0.127 0.000 2.430 151 N HA -0.006 4.734 4.740 0.000 0.000 0.265 151 N C -0.074 175.512 175.510 0.126 0.000 1.100 151 N CA -0.306 52.830 53.050 0.143 0.000 0.961 151 N CB 0.813 39.418 38.487 0.196 0.000 1.075 151 N HN 0.595 nan 8.380 nan 0.000 0.478 152 D N 2.003 122.440 120.400 0.062 0.000 2.348 152 D HA -0.095 4.545 4.640 0.000 0.000 0.248 152 D C 0.553 176.886 176.300 0.055 0.000 1.142 152 D CA 0.282 54.311 54.000 0.048 0.000 0.904 152 D CB 0.350 41.162 40.800 0.020 0.000 0.901 152 D HN 0.547 nan 8.370 nan 0.000 0.523 153 E N 0.385 120.629 120.200 0.072 0.000 2.413 153 E HA 0.097 4.447 4.350 0.000 0.000 0.203 153 E C 0.307 176.942 176.600 0.057 0.000 0.957 153 E CA 0.228 56.660 56.400 0.053 0.000 0.950 153 E CB 0.428 30.154 29.700 0.042 0.000 0.957 153 E HN 0.100 nan 8.360 nan 0.000 0.497 154 K N -0.381 120.077 120.400 0.097 0.000 2.179 154 K HA 0.300 4.620 4.320 0.000 0.000 0.238 154 K C -0.039 176.620 176.600 0.098 0.000 1.033 154 K CA -0.377 55.955 56.287 0.074 0.000 0.926 154 K CB 1.085 33.609 32.500 0.039 0.000 1.151 154 K HN -0.083 nan 8.250 nan 0.000 0.492 155 T N -0.704 113.882 114.554 0.053 0.000 2.943 155 T HA 0.327 4.677 4.350 0.000 0.000 0.284 155 T C 1.089 175.853 174.700 0.108 0.000 1.015 155 T CA -0.166 61.970 62.100 0.059 0.000 1.042 155 T CB 1.407 70.284 68.868 0.015 0.000 1.055 155 T HN 0.563 nan 8.240 nan 0.000 0.500 156 A N 2.982 125.852 122.820 0.082 0.000 1.948 156 A HA 0.025 4.345 4.320 0.000 0.000 0.220 156 A C 2.554 180.174 177.584 0.059 0.000 1.177 156 A CA 2.384 54.465 52.037 0.072 0.000 0.636 156 A CB -1.307 17.690 19.000 -0.005 0.000 0.815 156 A HN 1.079 nan 8.150 nan 0.000 0.449 157 A N -0.043 122.790 122.820 0.022 0.000 1.877 157 A HA -0.222 4.098 4.320 0.000 0.000 0.216 157 A C 1.773 179.349 177.584 -0.013 0.000 1.186 157 A CA 1.814 53.852 52.037 0.002 0.000 0.620 157 A CB -0.690 18.305 19.000 -0.008 0.000 0.822 157 A HN 0.491 nan 8.150 nan 0.000 0.443 158 D N -1.233 119.132 120.400 -0.058 0.000 2.203 158 D HA -0.191 4.449 4.640 0.000 0.000 0.199 158 D C 0.766 176.892 176.300 -0.291 0.000 0.997 158 D CA 1.487 55.364 54.000 -0.204 0.000 0.863 158 D CB -0.268 40.336 40.800 -0.326 0.000 0.928 158 D HN 0.702 nan 8.370 nan 0.000 0.458 159 Y N -0.068 120.244 120.300 0.020 0.000 2.571 159 Y HA 0.176 4.726 4.550 0.000 0.000 0.275 159 Y C 0.400 176.363 175.900 0.105 0.000 1.179 159 Y CA -0.267 57.877 58.100 0.074 0.000 1.242 159 Y CB 0.116 38.624 38.460 0.080 0.000 1.126 159 Y HN -0.220 nan 8.280 nan 0.000 0.524 160 K N 0.272 120.754 120.400 0.136 0.000 3.071 160 K HA -0.220 4.100 4.320 0.000 0.000 0.265 160 K C -0.497 176.159 176.600 0.094 0.000 1.060 160 K CA 0.429 56.789 56.287 0.123 0.000 0.767 160 K CB -1.996 30.606 32.500 0.170 0.000 1.241 160 K HN 0.412 nan 8.250 nan 0.000 0.486 161 I N 1.378 121.914 120.570 -0.057 0.000 2.474 161 I HA 0.182 4.352 4.170 0.000 0.000 0.287 161 I C 0.472 176.535 176.117 -0.091 0.000 1.048 161 I CA -0.219 60.936 61.300 -0.241 0.000 1.383 161 I CB 0.566 38.363 38.000 -0.339 0.000 1.412 161 I HN 0.098 nan 8.210 nan 0.000 0.531 162 L N 5.856 127.044 121.223 -0.059 0.000 2.504 162 L HA 0.356 4.696 4.340 0.000 0.000 0.265 162 L C 0.905 177.769 176.870 -0.010 0.000 0.975 162 L CA -0.454 54.377 54.840 -0.015 0.000 0.864 162 L CB 1.495 43.568 42.059 0.022 0.000 1.212 162 L HN 0.908 nan 8.230 nan 0.000 0.416 163 G N 2.755 111.542 108.800 -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 1.071 175.964 174.900 -0.010 0.000 1.224 163 G CA 1.112 46.203 45.100 -0.014 0.000 1.042 163 G HN 0.876 nan 8.290 nan 0.000 0.644 164 G N 1.082 109.887 108.800 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 1.232 176.152 174.900 0.033 0.000 1.121 164 G CA 1.766 46.877 45.100 0.018 0.000 0.766 164 G HN 1.927 nan 8.290 nan 0.000 0.553 165 S N -0.575 115.155 115.700 0.050 0.000 2.571 165 S HA 0.204 4.674 4.470 0.000 0.000 0.298 165 S C -0.258 174.389 174.600 0.078 0.000 1.280 165 S CA -0.480 57.793 58.200 0.121 0.000 1.052 165 S CB 1.594 64.818 63.200 0.040 0.000 0.799 165 S HN 0.127 nan 8.310 nan 0.000 0.501 166 V N 3.959 123.982 119.914 0.181 0.000 2.409 166 V HA 0.402 4.522 4.120 0.000 0.000 0.291 166 V C 0.031 176.158 176.094 0.055 0.000 1.020 166 V CA -0.723 61.599 62.300 0.036 0.000 0.848 166 V CB 1.133 32.939 31.823 -0.029 0.000 0.990 166 V HN 0.808 nan 8.190 nan 0.000 0.430 167 L N 4.522 125.696 121.223 -0.082 0.000 2.334 167 L HA 0.645 4.985 4.340 0.000 0.000 0.275 167 L C -0.737 175.985 176.870 -0.247 0.000 1.036 167 L CA -0.747 54.072 54.840 -0.034 0.000 0.807 167 L CB 1.392 43.421 42.059 -0.050 0.000 1.231 167 L HN 0.647 nan 8.230 nan 0.000 0.438 168 H N 1.670 120.765 119.070 0.041 0.000 2.529 168 H HA 0.462 5.018 4.556 0.000 0.000 0.348 168 H C -0.663 174.665 175.328 0.000 0.000 1.079 168 H CA -0.519 55.539 56.048 0.016 0.000 1.198 168 H CB 1.766 31.535 29.762 0.012 0.000 1.521 168 H HN 0.364 nan 8.280 nan 0.000 0.514 169 L N 3.465 124.747 121.223 0.098 0.000 2.331 169 L HA 0.378 4.718 4.340 0.000 0.000 0.278 169 L C -0.259 176.648 176.870 0.063 0.000 1.106 169 L CA -0.288 54.584 54.840 0.053 0.000 0.824 169 L CB 0.755 42.829 42.059 0.025 0.000 1.142 169 L HN 0.345 nan 8.230 nan 0.000 0.443 170 V N 3.930 123.867 119.914 0.038 0.000 3.156 170 V HA 0.653 4.773 4.120 0.000 0.000 0.310 170 V C -0.992 175.109 176.094 0.013 0.000 1.234 170 V CA -0.551 61.764 62.300 0.025 0.000 1.065 170 V CB 2.954 34.789 31.823 0.019 0.000 1.088 170 V HN 0.500 nan 8.190 nan 0.000 0.451 171 L N 0.815 122.042 121.223 0.007 0.000 2.720 171 L HA 0.934 5.274 4.340 0.000 0.000 0.261 171 L C -0.893 175.978 176.870 0.001 0.000 1.046 171 L CA -0.054 54.789 54.840 0.004 0.000 0.886 171 L CB 1.989 44.050 42.059 0.005 0.000 1.493 171 L HN 0.864 nan 8.230 nan 0.000 0.407 172 A N 1.743 124.564 122.820 0.001 0.000 2.414 172 A HA 0.890 5.210 4.320 0.000 0.000 0.306 172 A C -1.835 175.749 177.584 0.000 0.000 1.054 172 A CA -0.389 51.648 52.037 -0.000 0.000 0.724 172 A CB 1.344 20.344 19.000 0.000 0.000 1.267 172 A HN 0.509 nan 8.150 nan 0.000 0.418 173 L N 1.660 122.883 121.223 -0.000 0.000 2.334 173 L HA 0.566 4.906 4.340 0.000 0.000 0.273 173 L C 1.340 178.210 176.870 0.000 0.000 1.013 173 L CA -0.555 54.285 54.840 0.000 0.000 0.816 173 L CB 1.753 43.812 42.059 -0.000 0.000 1.278 173 L HN 0.915 nan 8.230 nan 0.000 0.431 174 R N 1.401 121.901 120.500 0.000 0.000 2.066 174 R HA 0.133 4.473 4.340 0.000 0.000 0.224 174 R C 1.057 177.357 176.300 0.000 0.000 1.122 174 R CA 0.551 56.652 56.100 0.001 0.000 0.974 174 R CB -0.293 30.007 30.300 0.001 0.000 0.871 174 R HN 0.811 nan 8.270 nan 0.000 0.435 175 G N -0.030 108.770 108.800 0.000 0.000 2.750 175 G HA2 0.354 4.314 3.960 0.000 0.000 0.250 175 G HA3 0.354 4.314 3.960 0.000 0.000 0.250 175 G C -0.079 174.821 174.900 -0.000 0.000 1.230 175 G CA 0.232 45.333 45.100 -0.000 0.000 0.883 175 G HN 0.403 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