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_K 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 55.289 55.300 -0.017 0.000 0.000 101 M CB 0.000 32.587 32.600 -0.022 0.000 0.000 102 L N 7.205 128.416 121.223 -0.020 0.000 2.337 102 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 102 L C -0.982 175.871 176.870 -0.028 0.000 1.018 102 L CA -0.387 54.440 54.840 -0.022 0.000 0.876 102 L CB 0.779 42.828 42.059 -0.015 0.000 1.236 102 L HN 0.644 nan 8.230 nan 0.000 0.436 103 I N 1.004 121.550 120.570 -0.040 0.000 2.918 103 I HA 0.635 4.805 4.170 -0.000 0.000 0.316 103 I C -0.430 175.657 176.117 -0.049 0.000 1.001 103 I CA -0.565 60.704 61.300 -0.051 0.000 1.142 103 I CB 0.954 38.904 38.000 -0.083 0.000 1.356 103 I HN 0.367 nan 8.210 nan 0.000 0.524 104 K N 1.792 122.159 120.400 -0.055 0.000 2.378 104 K HA 0.748 5.068 4.320 -0.000 0.000 0.252 104 K C -1.592 174.954 176.600 -0.090 0.000 0.931 104 K CA -1.017 55.234 56.287 -0.060 0.000 0.794 104 K CB 2.663 35.133 32.500 -0.050 0.000 1.181 104 K HN 0.549 nan 8.250 nan 0.000 0.425 105 V N 2.646 122.506 119.914 -0.090 0.000 2.531 105 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 105 V C -1.231 174.797 176.094 -0.110 0.000 1.034 105 V CA -0.708 61.523 62.300 -0.114 0.000 0.865 105 V CB 1.518 33.294 31.823 -0.078 0.000 0.995 105 V HN 0.660 nan 8.190 nan 0.000 0.424 106 K N 4.092 124.391 120.400 -0.168 0.000 2.227 106 K HA 0.431 4.751 4.320 -0.000 0.000 0.280 106 K C 0.246 176.839 176.600 -0.012 0.000 1.041 106 K CA -0.163 56.071 56.287 -0.089 0.000 0.905 106 K CB 1.338 33.776 32.500 -0.103 0.000 1.068 106 K HN 0.892 nan 8.250 nan 0.000 0.470 107 T N 2.101 116.656 114.554 0.002 0.000 2.701 107 T HA 0.019 4.369 4.350 -0.000 0.000 0.303 107 T C 0.951 175.671 174.700 0.034 0.000 1.030 107 T CA -0.385 61.723 62.100 0.014 0.000 1.010 107 T CB 0.361 69.233 68.868 0.006 0.000 1.007 107 T HN 0.407 nan 8.240 nan 0.000 0.532 108 L N 2.728 123.967 121.223 0.026 0.000 2.711 108 L HA 0.194 4.534 4.340 -0.000 0.000 0.242 108 L C 1.717 178.601 176.870 0.023 0.000 1.153 108 L CA 1.403 56.260 54.840 0.028 0.000 0.898 108 L CB -0.899 41.172 42.059 0.019 0.000 1.044 108 L HN 0.905 nan 8.230 nan 0.000 0.437 109 T N -5.505 109.062 114.554 0.023 0.000 3.275 109 T HA 0.360 4.710 4.350 -0.000 0.000 0.298 109 T C 1.062 175.776 174.700 0.023 0.000 0.988 109 T CA 0.076 62.187 62.100 0.019 0.000 0.936 109 T CB 0.036 68.911 68.868 0.012 0.000 1.159 109 T HN 0.314 nan 8.240 nan 0.000 0.519 110 G N 2.315 111.136 108.800 0.035 0.000 2.273 110 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 110 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 110 G C 0.625 175.539 174.900 0.024 0.000 1.047 110 G CA 0.794 45.920 45.100 0.042 0.000 0.869 110 G HN 0.695 nan 8.290 nan 0.000 0.502 111 K N 0.248 120.656 120.400 0.014 0.000 2.007 111 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 111 K C 0.924 177.523 176.600 -0.002 0.000 1.047 111 K CA 1.104 57.394 56.287 0.005 0.000 0.937 111 K CB -0.024 32.477 32.500 0.001 0.000 0.718 111 K HN 0.612 nan 8.250 nan 0.000 0.438 112 E N 0.721 120.914 120.200 -0.012 0.000 6.582 112 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 112 E C -0.916 175.669 176.600 -0.025 0.000 1.234 112 E CA 0.348 56.731 56.400 -0.028 0.000 1.476 112 E CB -1.049 28.637 29.700 -0.023 0.000 0.955 112 E HN 0.457 nan 8.360 nan 0.000 0.300 113 I N 0.539 121.091 120.570 -0.030 0.000 2.648 113 I HA 0.648 4.818 4.170 -0.000 0.000 0.304 113 I C 0.075 176.174 176.117 -0.031 0.000 1.009 113 I CA -1.052 60.233 61.300 -0.025 0.000 1.114 113 I CB 1.777 39.764 38.000 -0.022 0.000 1.293 113 I HN 0.375 nan 8.210 nan 0.000 0.449 114 E N 4.178 124.363 120.200 -0.025 0.000 2.216 114 E HA 0.667 5.017 4.350 -0.000 0.000 0.279 114 E C -1.303 175.281 176.600 -0.026 0.000 0.997 114 E CA -0.665 55.720 56.400 -0.026 0.000 0.817 114 E CB 1.684 31.373 29.700 -0.019 0.000 1.096 114 E HN 0.575 nan 8.360 nan 0.000 0.393 115 I N 2.687 123.239 120.570 -0.030 0.000 2.769 115 I HA 0.237 4.407 4.170 -0.000 0.000 0.298 115 I C -1.001 175.099 176.117 -0.029 0.000 1.128 115 I CA -0.984 60.299 61.300 -0.029 0.000 1.031 115 I CB 2.209 40.188 38.000 -0.034 0.000 1.235 115 I HN 0.400 nan 8.210 nan 0.000 0.423 116 D N 6.716 127.102 120.400 -0.024 0.000 2.274 116 D HA 0.632 5.272 4.640 -0.000 0.000 0.239 116 D C -0.563 175.724 176.300 -0.023 0.000 1.104 116 D CA 0.159 54.146 54.000 -0.021 0.000 0.840 116 D CB 1.921 42.711 40.800 -0.016 0.000 1.100 116 D HN 0.253 nan 8.370 nan 0.000 0.477 117 I N 1.243 121.798 120.570 -0.026 0.000 2.802 117 I HA 0.164 4.334 4.170 -0.000 0.000 0.298 117 I C -0.304 175.800 176.117 -0.022 0.000 1.176 117 I CA -0.901 60.384 61.300 -0.025 0.000 1.025 117 I CB 2.740 40.719 38.000 -0.035 0.000 1.243 117 I HN -0.047 nan 8.210 nan 0.000 0.424 118 E N 4.592 124.781 120.200 -0.017 0.000 2.179 118 E HA 0.306 4.656 4.350 -0.000 0.000 0.275 118 E C -2.042 174.549 176.600 -0.014 0.000 0.945 118 E CA -1.980 54.411 56.400 -0.014 0.000 0.792 118 E CB 1.688 31.382 29.700 -0.010 0.000 1.125 118 E HN 0.220 nan 8.360 nan 0.000 0.397 119 P HA -0.193 nan 4.420 nan 0.000 0.221 119 P C 1.127 178.423 177.300 -0.006 0.000 1.140 119 P CA 1.476 64.569 63.100 -0.012 0.000 0.797 119 P CB 0.303 31.997 31.700 -0.010 0.000 0.756 120 T N -2.768 111.782 114.554 -0.006 0.000 3.067 120 T HA 0.013 4.363 4.350 -0.000 0.000 0.257 120 T C 0.295 174.995 174.700 -0.000 0.000 1.105 120 T CA 0.001 62.098 62.100 -0.003 0.000 1.104 120 T CB -0.656 68.209 68.868 -0.004 0.000 0.925 120 T HN 0.025 nan 8.240 nan 0.000 0.498 121 D N 2.021 122.420 120.400 -0.001 0.000 2.362 121 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 121 D C 0.189 176.496 176.300 0.012 0.000 1.132 121 D CA 0.250 54.251 54.000 0.002 0.000 0.907 121 D CB 0.730 41.527 40.800 -0.004 0.000 1.195 121 D HN 0.226 nan 8.370 nan 0.000 0.429 122 K N 0.639 121.048 120.400 0.015 0.000 2.154 122 K HA 0.176 4.496 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 -0.700 55.605 56.287 0.030 0.000 0.937 122 K CB 1.391 33.906 32.500 0.025 0.000 1.002 122 K HN 0.129 nan 8.250 nan 0.000 0.469 123 V N 1.783 121.729 119.914 0.054 0.000 2.324 123 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 123 V C 2.268 178.366 176.094 0.008 0.000 1.060 123 V CA 2.026 64.344 62.300 0.029 0.000 1.042 123 V CB -0.607 31.243 31.823 0.045 0.000 0.650 123 V HN 0.899 nan 8.190 nan 0.000 0.450 124 E N 0.164 120.375 120.200 0.018 0.000 2.136 124 E HA -0.333 4.017 4.350 -0.000 0.000 0.202 124 E C 2.442 179.043 176.600 0.002 0.000 1.019 124 E CA 2.072 58.478 56.400 0.010 0.000 0.819 124 E CB -0.144 29.564 29.700 0.014 0.000 0.739 124 E HN 0.527 nan 8.360 nan 0.000 0.458 125 R N 0.136 120.637 120.500 0.001 0.000 2.093 125 R HA -0.036 4.304 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 57.118 56.100 -0.004 0.000 0.979 125 R CB -0.160 30.139 30.300 -0.003 0.000 0.877 125 R HN 0.255 nan 8.270 nan 0.000 0.441 126 I N 1.156 121.717 120.570 -0.015 0.000 2.248 126 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 126 I C 2.015 178.117 176.117 -0.026 0.000 1.107 126 I CA 1.556 62.840 61.300 -0.027 0.000 1.373 126 I CB -0.249 37.727 38.000 -0.040 0.000 1.055 126 I HN 0.187 nan 8.210 nan 0.000 0.418 127 K N 0.626 121.014 120.400 -0.020 0.000 2.097 127 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 127 K C 1.977 178.569 176.600 -0.013 0.000 1.050 127 K CA 1.101 57.377 56.287 -0.017 0.000 0.938 127 K CB -0.080 32.412 32.500 -0.013 0.000 0.718 127 K HN 0.384 nan 8.250 nan 0.000 0.442 128 E N 0.413 120.607 120.200 -0.011 0.000 2.110 128 E HA -0.143 4.207 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 0.694 57.089 56.400 -0.009 0.000 0.804 128 E CB 0.119 29.815 29.700 -0.006 0.000 0.745 128 E HN 0.164 nan 8.360 nan 0.000 0.458 129 R N 0.589 121.081 120.500 -0.014 0.000 2.073 129 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 129 R C 2.460 178.750 176.300 -0.016 0.000 1.134 129 R CA 0.790 56.881 56.100 -0.015 0.000 0.952 129 R CB -1.165 29.123 30.300 -0.020 0.000 0.850 129 R HN 0.125 nan 8.270 nan 0.000 0.433 130 V N 1.602 121.505 119.914 -0.018 0.000 2.255 130 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 130 V C 2.558 178.645 176.094 -0.013 0.000 1.051 130 V CA 2.175 64.465 62.300 -0.017 0.000 1.018 130 V CB -0.564 31.247 31.823 -0.019 0.000 0.641 130 V HN 0.432 nan 8.190 nan 0.000 0.445 131 E N 0.245 120.439 120.200 -0.010 0.000 2.038 131 E HA -0.337 4.013 4.350 -0.000 0.000 0.195 131 E C 2.276 178.871 176.600 -0.007 0.000 1.000 131 E CA 1.950 58.345 56.400 -0.008 0.000 0.803 131 E CB -0.293 29.403 29.700 -0.006 0.000 0.750 131 E HN 0.706 nan 8.360 nan 0.000 0.448 132 E N 0.236 120.431 120.200 -0.008 0.000 2.136 132 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 132 E C 1.930 178.526 176.600 -0.007 0.000 1.019 132 E CA 1.799 58.194 56.400 -0.007 0.000 0.819 132 E CB 0.079 29.774 29.700 -0.008 0.000 0.739 132 E HN 0.198 nan 8.360 nan 0.000 0.458 133 K N -0.761 119.633 120.400 -0.009 0.000 2.128 133 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 133 K C 1.816 178.412 176.600 -0.007 0.000 1.050 133 K CA 0.765 57.047 56.287 -0.009 0.000 0.966 133 K CB 0.265 32.758 32.500 -0.011 0.000 0.759 133 K HN 0.051 nan 8.250 nan 0.000 0.454 134 E N -0.653 119.543 120.200 -0.008 0.000 2.473 134 E HA 0.066 4.416 4.350 -0.000 0.000 0.204 134 E C 0.769 177.367 176.600 -0.004 0.000 0.994 134 E CA 0.401 56.797 56.400 -0.006 0.000 0.945 134 E CB 1.169 30.866 29.700 -0.006 0.000 0.990 134 E HN 0.440 nan 8.360 nan 0.000 0.493 135 G N 2.194 110.991 108.800 -0.004 0.000 2.147 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 135 G C 0.241 175.140 174.900 -0.003 0.000 1.005 135 G CA 0.190 45.288 45.100 -0.003 0.000 0.713 135 G HN 0.236 nan 8.290 nan 0.000 0.515 136 I N 1.349 121.917 120.570 -0.004 0.000 2.301 136 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 136 I C -1.951 174.164 176.117 -0.003 0.000 1.046 136 I CA -2.254 59.044 61.300 -0.003 0.000 1.282 136 I CB 1.172 39.170 38.000 -0.003 0.000 1.409 136 I HN -0.152 nan 8.210 nan 0.000 0.484 137 P HA 0.003 nan 4.420 nan 0.000 0.260 137 P C -2.005 175.294 177.300 -0.002 0.000 1.172 137 P CA -0.662 62.437 63.100 -0.002 0.000 0.760 137 P CB 0.136 31.835 31.700 -0.001 0.000 0.773 138 P HA -0.185 nan 4.420 nan 0.000 0.221 138 P C 1.255 178.554 177.300 -0.001 0.000 1.145 138 P CA 1.430 64.528 63.100 -0.003 0.000 0.795 138 P CB -0.157 31.541 31.700 -0.003 0.000 0.775 139 Q N -0.118 119.682 119.800 -0.000 0.000 2.135 139 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 139 Q C 1.802 177.803 176.000 0.001 0.000 0.981 139 Q CA 1.345 57.149 55.803 0.001 0.000 0.856 139 Q CB -0.511 28.228 28.738 0.001 0.000 0.902 139 Q HN 0.538 nan 8.270 nan 0.000 0.425 140 Q N 0.114 119.914 119.800 0.001 0.000 2.204 140 Q HA 0.155 4.495 4.340 -0.000 0.000 0.209 140 Q C -0.295 175.706 176.000 0.001 0.000 0.861 140 Q CA -0.161 55.643 55.803 0.001 0.000 0.971 140 Q CB 0.418 29.157 28.738 0.002 0.000 1.095 140 Q HN 0.216 nan 8.270 nan 0.000 0.486 141 Q N 1.378 121.177 119.800 -0.001 0.000 2.241 141 Q HA 0.398 4.738 4.340 -0.000 0.000 0.254 141 Q C -0.765 175.233 176.000 -0.004 0.000 0.917 141 Q CA -0.601 55.201 55.803 -0.002 0.000 0.919 141 Q CB 1.157 29.891 28.738 -0.006 0.000 1.237 141 Q HN 0.120 nan 8.270 nan 0.000 0.434 142 R N 2.999 123.498 120.500 -0.002 0.000 2.468 142 R HA 0.418 4.758 4.340 -0.000 0.000 0.302 142 R C -1.036 175.262 176.300 -0.004 0.000 1.041 142 R CA -0.413 55.684 56.100 -0.004 0.000 0.899 142 R CB 0.632 30.933 30.300 0.002 0.000 1.167 142 R HN 0.593 nan 8.270 nan 0.000 0.483 143 L N 3.839 125.048 121.223 -0.024 0.000 2.334 143 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 143 L C 0.188 177.041 176.870 -0.030 0.000 1.075 143 L CA -0.559 54.264 54.840 -0.029 0.000 0.804 143 L CB 1.035 43.052 42.059 -0.070 0.000 1.174 143 L HN 0.418 nan 8.230 nan 0.000 0.438 144 I N 2.612 123.199 120.570 0.028 0.000 2.512 144 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 144 I C -1.476 174.728 176.117 0.145 0.000 1.069 144 I CA -0.564 60.765 61.300 0.049 0.000 1.056 144 I CB 2.062 40.093 38.000 0.050 0.000 1.229 144 I HN 0.384 nan 8.210 nan 0.000 0.429 145 Y N 5.939 126.208 120.300 -0.051 0.000 2.331 145 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 145 Y C 0.545 176.463 175.900 0.031 0.000 0.960 145 Y CA -1.124 56.973 58.100 -0.005 0.000 1.130 145 Y CB 1.603 40.033 38.460 -0.050 0.000 1.164 145 Y HN 0.693 nan 8.280 nan 0.000 0.458 146 S N 3.162 118.605 115.700 -0.428 0.000 3.292 146 S HA -0.167 4.303 4.470 -0.000 0.000 0.360 146 S C 1.139 175.669 174.600 -0.117 0.000 0.930 146 S CA 1.277 59.289 58.200 -0.313 0.000 1.317 146 S CB -2.054 60.881 63.200 -0.442 0.000 0.920 146 S HN 2.388 nan 8.310 nan 0.000 0.540 147 G N 1.196 109.955 108.800 -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 0.208 175.114 174.900 0.011 0.000 1.177 147 G CA 0.578 45.662 45.100 -0.026 0.000 0.707 147 G HN 0.896 nan 8.290 nan 0.000 0.513 148 K N 2.154 122.581 120.400 0.045 0.000 2.401 148 K HA 0.233 4.553 4.320 -0.000 0.000 0.278 148 K C 0.820 177.440 176.600 0.033 0.000 1.018 148 K CA 0.374 56.719 56.287 0.097 0.000 0.981 148 K CB 0.824 33.468 32.500 0.241 0.000 0.933 148 K HN 0.848 nan 8.250 nan 0.000 0.477 149 Q N 2.768 122.586 119.800 0.030 0.000 2.465 149 Q HA 0.300 4.640 4.340 -0.000 0.000 0.237 149 Q C -0.446 175.515 176.000 -0.064 0.000 1.051 149 Q CA -0.364 55.428 55.803 -0.019 0.000 0.874 149 Q CB 0.504 29.245 28.738 0.005 0.000 1.207 149 Q HN 0.387 nan 8.270 nan 0.000 0.508 150 M N 3.328 122.766 119.600 -0.269 0.000 2.394 150 M HA -0.104 4.376 4.480 -0.000 0.000 0.394 150 M C 0.248 176.482 176.300 -0.110 0.000 1.611 150 M CA 0.593 55.590 55.300 -0.504 0.000 0.941 150 M CB -0.040 32.177 32.600 -0.639 0.000 2.094 150 M HN 0.636 nan 8.290 nan 0.000 0.485 151 N N 4.075 122.852 118.700 0.129 0.000 2.458 151 N HA -0.008 4.732 4.740 -0.000 0.000 0.270 151 N C -0.075 175.512 175.510 0.127 0.000 1.102 151 N CA -0.300 52.837 53.050 0.145 0.000 0.967 151 N CB 0.809 39.415 38.487 0.198 0.000 1.078 151 N HN 0.591 nan 8.380 nan 0.000 0.471 152 D N 2.002 122.440 120.400 0.063 0.000 2.348 152 D HA -0.093 4.547 4.640 -0.000 0.000 0.248 152 D C 0.549 176.882 176.300 0.056 0.000 1.142 152 D CA 0.274 54.304 54.000 0.050 0.000 0.904 152 D CB 0.345 41.158 40.800 0.021 0.000 0.901 152 D HN 0.551 nan 8.370 nan 0.000 0.523 153 E N 0.376 120.619 120.200 0.073 0.000 2.413 153 E HA 0.097 4.447 4.350 -0.000 0.000 0.203 153 E C 0.317 176.952 176.600 0.057 0.000 0.957 153 E CA 0.221 56.652 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 0.097 nan 8.360 nan 0.000 0.497 154 K N -0.385 120.073 120.400 0.096 0.000 2.179 154 K HA 0.300 4.620 4.320 -0.000 0.000 0.238 154 K C -0.036 176.621 176.600 0.096 0.000 1.033 154 K CA -0.368 55.962 56.287 0.072 0.000 0.926 154 K CB 1.046 33.568 32.500 0.036 0.000 1.151 154 K HN -0.083 nan 8.250 nan 0.000 0.492 155 T N -0.728 113.857 114.554 0.051 0.000 2.943 155 T HA 0.330 4.679 4.350 -0.000 0.000 0.284 155 T C 1.073 175.837 174.700 0.107 0.000 1.015 155 T CA -0.174 61.960 62.100 0.057 0.000 1.042 155 T CB 1.414 70.290 68.868 0.013 0.000 1.055 155 T HN 0.561 nan 8.240 nan 0.000 0.500 156 A N 2.961 125.830 122.820 0.082 0.000 1.948 156 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 156 A C 2.546 180.164 177.584 0.057 0.000 1.177 156 A CA 2.370 54.450 52.037 0.072 0.000 0.636 156 A CB -1.288 17.709 19.000 -0.006 0.000 0.815 156 A HN 1.074 nan 8.150 nan 0.000 0.449 157 A N -0.077 122.755 122.820 0.020 0.000 1.902 157 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 157 A C 1.774 179.349 177.584 -0.015 0.000 1.181 157 A CA 1.788 53.825 52.037 0.000 0.000 0.623 157 A CB -0.659 18.335 19.000 -0.010 0.000 0.818 157 A HN 0.489 nan 8.150 nan 0.000 0.443 158 D N -1.220 119.145 120.400 -0.059 0.000 2.203 158 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 158 D C 0.732 176.858 176.300 -0.289 0.000 0.997 158 D CA 1.454 55.331 54.000 -0.206 0.000 0.863 158 D CB -0.258 40.344 40.800 -0.330 0.000 0.928 158 D HN 0.699 nan 8.370 nan 0.000 0.458 159 Y N -0.026 120.284 120.300 0.018 0.000 2.571 159 Y HA 0.176 4.726 4.550 -0.000 0.000 0.275 159 Y C 0.385 176.344 175.900 0.098 0.000 1.179 159 Y CA -0.274 57.869 58.100 0.071 0.000 1.242 159 Y CB 0.098 38.604 38.460 0.076 0.000 1.126 159 Y HN -0.223 nan 8.280 nan 0.000 0.524 160 K N 0.281 120.759 120.400 0.131 0.000 3.096 160 K HA -0.221 4.099 4.320 -0.000 0.000 0.266 160 K C -0.490 176.160 176.600 0.083 0.000 1.043 160 K CA 0.431 56.788 56.287 0.117 0.000 0.758 160 K CB -1.989 30.611 32.500 0.166 0.000 1.260 160 K HN 0.418 nan 8.250 nan 0.000 0.481 161 I N 1.332 121.862 120.570 -0.066 0.000 2.474 161 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 161 I C 0.481 176.541 176.117 -0.095 0.000 1.048 161 I CA -0.216 60.935 61.300 -0.248 0.000 1.383 161 I CB 0.568 38.363 38.000 -0.341 0.000 1.412 161 I HN 0.101 nan 8.210 nan 0.000 0.531 162 L N 5.788 126.973 121.223 -0.063 0.000 2.555 162 L HA 0.350 4.690 4.340 -0.000 0.000 0.264 162 L C 0.894 177.757 176.870 -0.012 0.000 0.972 162 L CA -0.453 54.377 54.840 -0.017 0.000 0.876 162 L CB 1.499 43.570 42.059 0.019 0.000 1.216 162 L HN 0.909 nan 8.230 nan 0.000 0.415 163 G N 2.743 111.530 108.800 -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 1.070 175.963 174.900 -0.011 0.000 1.224 163 G CA 1.126 46.217 45.100 -0.015 0.000 1.042 163 G HN 0.877 nan 8.290 nan 0.000 0.644 164 G N 1.088 109.892 108.800 0.007 0.000 2.470 164 G HA2 0.210 4.170 3.960 -0.000 0.000 0.220 164 G HA3 0.210 4.170 3.960 -0.000 0.000 0.220 164 G C 1.235 176.154 174.900 0.032 0.000 1.121 164 G CA 1.770 46.880 45.100 0.017 0.000 0.766 164 G HN 1.935 nan 8.290 nan 0.000 0.553 165 S N -0.567 115.162 115.700 0.049 0.000 2.571 165 S HA 0.197 4.667 4.470 -0.000 0.000 0.298 165 S C -0.255 174.391 174.600 0.076 0.000 1.280 165 S CA -0.473 57.798 58.200 0.118 0.000 1.052 165 S CB 1.558 64.779 63.200 0.035 0.000 0.799 165 S HN 0.134 nan 8.310 nan 0.000 0.501 166 V N 4.019 124.038 119.914 0.175 0.000 2.409 166 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 166 V C 0.047 176.171 176.094 0.050 0.000 1.020 166 V CA -0.726 61.592 62.300 0.031 0.000 0.848 166 V CB 1.129 32.930 31.823 -0.037 0.000 0.990 166 V HN 0.809 nan 8.190 nan 0.000 0.430 167 L N 4.537 125.710 121.223 -0.083 0.000 2.334 167 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 167 L C -0.731 175.985 176.870 -0.257 0.000 1.036 167 L CA -0.746 54.072 54.840 -0.037 0.000 0.807 167 L CB 1.375 43.405 42.059 -0.049 0.000 1.231 167 L HN 0.649 nan 8.230 nan 0.000 0.438 168 H N 1.610 120.704 119.070 0.041 0.000 2.529 168 H HA 0.467 5.023 4.556 -0.000 0.000 0.348 168 H C -0.667 174.661 175.328 0.000 0.000 1.079 168 H CA -0.531 55.526 56.048 0.016 0.000 1.198 168 H CB 1.767 31.536 29.762 0.011 0.000 1.521 168 H HN 0.363 nan 8.280 nan 0.000 0.514 169 L N 3.378 124.661 121.223 0.099 0.000 2.349 169 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 169 L C -0.269 176.638 176.870 0.062 0.000 1.115 169 L CA -0.315 54.557 54.840 0.053 0.000 0.820 169 L CB 0.794 42.869 42.059 0.026 0.000 1.135 169 L HN 0.345 nan 8.230 nan 0.000 0.445 170 V N 3.792 123.729 119.914 0.037 0.000 3.167 170 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 170 V C -1.037 175.064 176.094 0.012 0.000 1.207 170 V CA -0.543 61.771 62.300 0.024 0.000 1.059 170 V CB 2.970 34.804 31.823 0.019 0.000 1.079 170 V HN 0.500 nan 8.190 nan 0.000 0.446 171 L N 0.853 122.080 121.223 0.006 0.000 2.720 171 L HA 0.935 5.275 4.340 -0.000 0.000 0.261 171 L C -0.926 175.945 176.870 0.001 0.000 1.046 171 L CA -0.047 54.795 54.840 0.004 0.000 0.886 171 L CB 1.997 44.059 42.059 0.005 0.000 1.493 171 L HN 0.873 nan 8.230 nan 0.000 0.407 172 A N 1.796 124.616 122.820 0.001 0.000 2.393 172 A HA 0.879 5.199 4.320 -0.000 0.000 0.306 172 A C -1.842 175.742 177.584 0.000 0.000 1.050 172 A CA -0.382 51.654 52.037 -0.000 0.000 0.724 172 A CB 1.303 20.303 19.000 0.000 0.000 1.248 172 A HN 0.506 nan 8.150 nan 0.000 0.424 173 L N 1.867 123.089 121.223 -0.000 0.000 2.334 173 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 173 L C 1.362 178.232 176.870 -0.000 0.000 1.014 173 L CA -0.546 54.294 54.840 -0.000 0.000 0.815 173 L CB 1.684 43.743 42.059 -0.000 0.000 1.268 173 L HN 0.914 nan 8.230 nan 0.000 0.428 174 R N 1.536 122.037 120.500 0.000 0.000 2.066 174 R HA 0.122 4.462 4.340 -0.000 0.000 0.224 174 R C 1.083 177.383 176.300 0.000 0.000 1.122 174 R CA 0.574 56.674 56.100 0.000 0.000 0.974 174 R CB -0.322 29.978 30.300 0.001 0.000 0.871 174 R HN 0.817 nan 8.270 nan 0.000 0.435 175 G N -0.051 108.749 108.800 0.000 0.000 2.750 175 G HA2 0.342 4.302 3.960 -0.000 0.000 0.250 175 G HA3 0.342 4.302 3.960 -0.000 0.000 0.250 175 G C -0.065 174.835 174.900 -0.000 0.000 1.230 175 G CA 0.226 45.326 45.100 -0.000 0.000 0.883 175 G HN 0.411 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