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 1fzc_1_A DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.117 176.117 0.000 0.000 0.000 119 I CA 0.000 61.300 61.300 0.000 0.000 0.000 119 I CB 0.000 38.001 38.000 0.001 0.000 0.000 120 E N 1.197 121.397 120.200 0.000 0.000 2.048 120 E HA -0.246 4.105 4.350 0.001 0.000 0.202 120 E C 1.641 178.240 176.600 -0.002 0.000 1.021 120 E CA 2.795 59.195 56.400 0.000 0.000 0.825 120 E CB -0.113 29.587 29.700 0.000 0.000 0.756 120 E HN 0.416 nan 8.360 nan 0.000 0.454 121 V N -0.412 119.500 119.914 -0.003 0.000 3.559 121 V HA 0.023 4.144 4.120 0.001 0.000 0.272 121 V C 0.979 177.070 176.094 -0.005 0.000 1.235 121 V CA 0.481 62.778 62.300 -0.005 0.000 1.192 121 V CB -0.436 31.384 31.823 -0.005 0.000 0.930 121 V HN 0.197 nan 8.190 nan 0.000 0.492 122 L N -0.727 120.494 121.223 -0.003 0.000 3.119 122 L HA 0.457 4.797 4.340 0.001 0.000 0.223 122 L C 1.804 178.674 176.870 -0.001 0.000 1.878 122 L CA 0.321 55.160 54.840 -0.003 0.000 2.294 122 L CB -0.006 42.052 42.059 -0.002 0.000 2.194 122 L HN -0.095 nan 8.230 nan 0.000 0.610 123 K N -0.195 120.205 120.400 0.001 0.000 2.334 123 K HA -0.282 4.039 4.320 0.001 0.000 0.204 123 K C 1.880 178.482 176.600 0.005 0.000 1.043 123 K CA 1.950 58.239 56.287 0.003 0.000 0.933 123 K CB -0.119 32.383 32.500 0.003 0.000 0.734 123 K HN 0.136 nan 8.250 nan 0.000 0.479 124 R N 0.663 121.165 120.500 0.004 0.000 2.080 124 R HA 0.050 4.391 4.340 0.001 0.000 0.222 124 R C 1.855 178.158 176.300 0.005 0.000 1.107 124 R CA 1.038 57.141 56.100 0.006 0.000 0.980 124 R CB 0.095 30.398 30.300 0.005 0.000 0.879 124 R HN -0.062 nan 8.270 nan 0.000 0.439 125 K N 0.131 120.530 120.400 -0.001 0.000 2.147 125 K HA -0.039 4.282 4.320 0.001 0.000 0.205 125 K C 1.930 178.526 176.600 -0.007 0.000 1.049 125 K CA 0.960 57.242 56.287 -0.009 0.000 0.936 125 K CB -0.370 32.122 32.500 -0.014 0.000 0.722 125 K HN 0.066 nan 8.250 nan 0.000 0.446 126 V N 1.767 121.681 119.914 -0.001 0.000 2.237 126 V HA -0.239 3.882 4.120 0.001 0.000 0.245 126 V C 2.395 178.497 176.094 0.014 0.000 1.046 126 V CA 1.614 63.916 62.300 0.003 0.000 1.007 126 V CB -0.427 31.399 31.823 0.005 0.000 0.638 126 V HN 0.171 nan 8.190 nan 0.000 0.445 127 I N -0.206 120.374 120.570 0.017 0.000 2.194 127 I HA -0.289 3.882 4.170 0.001 0.000 0.246 127 I C 2.716 178.861 176.117 0.047 0.000 1.093 127 I CA 1.774 63.090 61.300 0.027 0.000 1.355 127 I CB -0.377 37.636 38.000 0.021 0.000 1.046 127 I HN 0.422 nan 8.210 nan 0.000 0.413 128 E N 0.825 121.050 120.200 0.042 0.000 2.118 128 E HA -0.244 4.106 4.350 0.001 0.000 0.195 128 E C 2.026 178.688 176.600 0.104 0.000 0.992 128 E CA 1.201 57.642 56.400 0.069 0.000 0.804 128 E CB 0.183 29.891 29.700 0.013 0.000 0.741 128 E HN 0.370 nan 8.360 nan 0.000 0.458 129 K N 0.106 120.527 120.400 0.034 0.000 2.137 129 K HA -0.004 4.317 4.320 0.001 0.000 0.202 129 K C 2.222 178.876 176.600 0.091 0.000 1.052 129 K CA 0.282 56.581 56.287 0.020 0.000 0.961 129 K CB -0.623 31.863 32.500 -0.022 0.000 0.741 129 K HN 0.040 nan 8.250 nan 0.000 0.452 130 V N 3.431 123.385 119.914 0.067 0.000 2.453 130 V HA -0.284 3.837 4.120 0.001 0.000 0.252 130 V C 2.719 178.855 176.094 0.072 0.000 1.068 130 V CA 2.187 64.522 62.300 0.058 0.000 1.070 130 V CB -0.529 31.316 31.823 0.037 0.000 0.664 130 V HN 0.484 nan 8.190 nan 0.000 0.461 131 Q N -1.240 118.622 119.800 0.102 0.000 2.172 131 Q HA -0.213 4.128 4.340 0.001 0.000 0.200 131 Q C 1.958 177.968 176.000 0.018 0.000 0.964 131 Q CA 1.790 57.625 55.803 0.054 0.000 0.855 131 Q CB -0.542 28.219 28.738 0.038 0.000 0.918 131 Q HN 0.725 nan 8.270 nan 0.000 0.444 132 H N 0.228 119.299 119.070 0.002 0.000 2.428 132 H HA 0.036 4.593 4.556 0.001 0.000 0.296 132 H C 2.041 177.370 175.328 0.003 0.000 1.062 132 H CA 1.122 57.172 56.048 0.002 0.000 1.350 132 H CB 0.290 30.053 29.762 0.002 0.000 1.403 132 H HN 0.257 nan 8.280 nan 0.000 0.533 133 I N 1.059 121.699 120.570 0.116 0.000 2.252 133 I HA -0.239 3.932 4.170 0.001 0.000 0.245 133 I C 2.481 178.618 176.117 0.033 0.000 1.102 133 I CA 1.095 62.432 61.300 0.062 0.000 1.385 133 I CB -0.150 37.878 38.000 0.047 0.000 1.064 133 I HN 0.167 nan 8.210 nan 0.000 0.414 134 Q N 0.058 119.871 119.800 0.023 0.000 2.170 134 Q HA -0.185 4.156 4.340 0.001 0.000 0.203 134 Q C 2.280 178.274 176.000 -0.009 0.000 0.976 134 Q CA 1.135 56.941 55.803 0.005 0.000 0.858 134 Q CB -0.188 28.550 28.738 0.001 0.000 0.907 134 Q HN 0.470 nan 8.270 nan 0.000 0.433 135 L N 0.710 121.918 121.223 -0.025 0.000 1.988 135 L HA -0.159 4.182 4.340 0.001 0.000 0.207 135 L C 2.048 178.910 176.870 -0.015 0.000 1.071 135 L CA 1.566 56.382 54.840 -0.042 0.000 0.744 135 L CB -0.907 41.094 42.059 -0.096 0.000 0.893 135 L HN 0.338 nan 8.230 nan 0.000 0.433 136 L N 0.003 121.227 121.223 0.003 0.000 1.997 136 L HA -0.335 4.006 4.340 0.001 0.000 0.216 136 L C 2.904 179.780 176.870 0.010 0.000 1.074 136 L CA 1.797 56.645 54.840 0.013 0.000 0.763 136 L CB -0.380 41.694 42.059 0.025 0.000 0.890 136 L HN 0.447 nan 8.230 nan 0.000 0.434 137 Q N -0.513 119.293 119.800 0.010 0.000 2.029 137 Q HA -0.277 4.064 4.340 0.001 0.000 0.209 137 Q C 2.256 178.260 176.000 0.007 0.000 0.999 137 Q CA 1.761 57.569 55.803 0.010 0.000 0.857 137 Q CB -0.148 28.595 28.738 0.009 0.000 0.926 137 Q HN 0.331 nan 8.270 nan 0.000 0.415 138 K N 0.607 121.008 120.400 0.002 0.000 2.063 138 K HA -0.116 4.205 4.320 0.001 0.000 0.208 138 K C 1.665 178.266 176.600 0.002 0.000 1.048 138 K CA 1.046 57.333 56.287 0.000 0.000 0.928 138 K CB -0.584 31.913 32.500 -0.006 0.000 0.713 138 K HN 0.232 nan 8.250 nan 0.000 0.442 139 N N 0.818 119.519 118.700 0.002 0.000 2.084 139 N HA -0.136 4.604 4.740 0.001 0.000 0.190 139 N C 1.895 177.411 175.510 0.010 0.000 1.030 139 N CA 1.684 54.737 53.050 0.004 0.000 0.849 139 N CB -0.420 38.069 38.487 0.003 0.000 1.012 139 N HN 0.201 nan 8.380 nan 0.000 0.423 140 V N -0.135 119.787 119.914 0.014 0.000 2.809 140 V HA -0.022 4.099 4.120 0.001 0.000 0.256 140 V C 2.359 178.467 176.094 0.023 0.000 1.080 140 V CA 1.361 63.673 62.300 0.020 0.000 1.102 140 V CB -0.558 31.277 31.823 0.020 0.000 0.705 140 V HN 0.127 nan 8.190 nan 0.000 0.475 141 R N 1.339 121.850 120.500 0.018 0.000 2.073 141 R HA -0.047 4.293 4.340 0.001 0.000 0.234 141 R C 2.245 178.555 176.300 0.017 0.000 1.134 141 R CA 1.967 58.078 56.100 0.018 0.000 0.952 141 R CB -0.755 29.552 30.300 0.012 0.000 0.850 141 R HN 0.538 nan 8.270 nan 0.000 0.433 142 A N 0.276 123.103 122.820 0.012 0.000 1.968 142 A HA -0.174 4.146 4.320 0.001 0.000 0.217 142 A C 2.060 179.651 177.584 0.012 0.000 1.169 142 A CA 1.363 53.405 52.037 0.008 0.000 0.638 142 A CB -0.467 18.535 19.000 0.003 0.000 0.812 142 A HN 0.609 nan 8.150 nan 0.000 0.446 143 Q N -0.562 119.251 119.800 0.021 0.000 2.245 143 Q HA 0.035 4.376 4.340 0.001 0.000 0.201 143 Q C 1.811 177.840 176.000 0.048 0.000 0.955 143 Q CA 0.674 56.494 55.803 0.028 0.000 0.870 143 Q CB -0.172 28.584 28.738 0.029 0.000 0.945 143 Q HN 0.650 nan 8.270 nan 0.000 0.461 144 L N -0.240 121.019 121.223 0.060 0.000 2.046 144 L HA -0.182 4.159 4.340 0.001 0.000 0.208 144 L C 2.304 179.202 176.870 0.046 0.000 1.077 144 L CA 0.782 55.683 54.840 0.102 0.000 0.747 144 L CB -0.254 41.866 42.059 0.102 0.000 0.896 144 L HN 0.146 nan 8.230 nan 0.000 0.432 145 V N -0.203 119.718 119.914 0.010 0.000 2.295 145 V HA -0.297 3.824 4.120 0.001 0.000 0.246 145 V C 2.121 178.186 176.094 -0.048 0.000 1.049 145 V CA 1.959 64.243 62.300 -0.027 0.000 1.024 145 V CB -0.555 31.258 31.823 -0.017 0.000 0.648 145 V HN 0.475 nan 8.190 nan 0.000 0.447 146 D N -0.376 120.009 120.400 -0.024 0.000 2.133 146 D HA -0.204 4.437 4.640 0.001 0.000 0.195 146 D C 2.151 178.425 176.300 -0.043 0.000 0.997 146 D CA 1.363 55.347 54.000 -0.027 0.000 0.840 146 D CB -0.238 40.558 40.800 -0.006 0.000 0.947 146 D HN 0.271 nan 8.370 nan 0.000 0.452 147 M N 0.364 119.948 119.600 -0.026 0.000 2.200 147 M HA -0.084 4.397 4.480 0.001 0.000 0.265 147 M C 2.155 178.293 176.300 -0.269 0.000 1.066 147 M CA 0.936 56.229 55.300 -0.011 0.000 1.127 147 M CB -0.635 32.082 32.600 0.194 0.000 1.379 147 M HN -0.039 nan 8.290 nan 0.000 0.420 148 K N 0.259 120.382 120.400 -0.462 0.000 2.057 148 K HA -0.133 4.188 4.320 0.001 0.000 0.207 148 K C 2.038 178.426 176.600 -0.352 0.000 1.049 148 K CA 1.369 57.224 56.287 -0.720 0.000 0.931 148 K CB 0.029 32.214 32.500 -0.524 0.000 0.714 148 K HN 0.173 nan 8.250 nan 0.000 0.440 149 R N 0.064 120.443 120.500 -0.201 0.000 2.120 149 R HA -0.103 4.238 4.340 0.001 0.000 0.234 149 R C 2.244 178.488 176.300 -0.093 0.000 1.123 149 R CA 1.102 57.130 56.100 -0.120 0.000 0.975 149 R CB -0.274 29.980 30.300 -0.078 0.000 0.866 149 R HN 0.204 nan 8.270 nan 0.000 0.446 150 L N 0.984 122.154 121.223 -0.088 0.000 2.131 150 L HA -0.066 4.275 4.340 0.001 0.000 0.206 150 L C 2.025 178.870 176.870 -0.041 0.000 1.087 150 L CA 1.795 56.606 54.840 -0.047 0.000 0.767 150 L CB -0.369 41.676 42.059 -0.023 0.000 0.917 150 L HN -0.024 nan 8.230 nan 0.000 0.441 151 E N -0.828 119.332 120.200 -0.066 0.000 2.077 151 E HA -0.169 4.181 4.350 0.001 0.000 0.193 151 E C 2.071 178.647 176.600 -0.039 0.000 0.989 151 E CA 1.739 58.119 56.400 -0.034 0.000 0.800 151 E CB -0.244 29.418 29.700 -0.064 0.000 0.746 151 E HN 0.333 nan 8.360 nan 0.000 0.452 152 V N 0.555 120.426 119.914 -0.071 0.000 2.323 152 V HA -0.205 3.916 4.120 0.001 0.000 0.244 152 V C 2.057 178.131 176.094 -0.033 0.000 1.041 152 V CA 2.069 64.340 62.300 -0.050 0.000 1.025 152 V CB -0.641 31.143 31.823 -0.065 0.000 0.656 152 V HN 0.372 nan 8.190 nan 0.000 0.451 153 D N 0.051 120.429 120.400 -0.036 0.000 2.123 153 D HA -0.196 4.444 4.640 0.001 0.000 0.196 153 D C 1.959 178.251 176.300 -0.014 0.000 0.992 153 D CA 1.615 55.601 54.000 -0.024 0.000 0.833 153 D CB -0.147 40.639 40.800 -0.024 0.000 0.954 153 D HN 0.443 nan 8.370 nan 0.000 0.455 154 I N -0.074 120.489 120.570 -0.011 0.000 2.315 154 I HA -0.169 4.002 4.170 0.001 0.000 0.248 154 I C 1.945 178.062 176.117 0.000 0.000 1.117 154 I CA 1.138 62.437 61.300 -0.002 0.000 1.404 154 I CB -0.259 37.744 38.000 0.005 0.000 1.071 154 I HN 0.092 nan 8.210 nan 0.000 0.419 155 D N 1.306 121.706 120.400 -0.000 0.000 2.097 155 D HA -0.178 4.463 4.640 0.001 0.000 0.195 155 D C 2.172 178.471 176.300 -0.001 0.000 0.989 155 D CA 1.400 55.401 54.000 0.002 0.000 0.827 155 D CB 0.029 40.830 40.800 0.003 0.000 0.966 155 D HN 0.251 nan 8.370 nan 0.000 0.456 156 I N 0.077 120.644 120.570 -0.005 0.000 2.252 156 I HA -0.206 3.965 4.170 0.001 0.000 0.245 156 I C 2.237 178.352 176.117 -0.004 0.000 1.102 156 I CA 0.835 62.132 61.300 -0.005 0.000 1.385 156 I CB -0.136 37.859 38.000 -0.009 0.000 1.064 156 I HN -0.003 nan 8.210 nan 0.000 0.414 157 K N 0.649 121.047 120.400 -0.004 0.000 2.097 157 K HA -0.024 4.297 4.320 0.001 0.000 0.205 157 K C 2.022 178.621 176.600 -0.000 0.000 1.050 157 K CA 1.244 57.530 56.287 -0.002 0.000 0.938 157 K CB -0.245 32.254 32.500 -0.002 0.000 0.718 157 K HN 0.377 nan 8.250 nan 0.000 0.442 158 I N 0.498 121.068 120.570 0.001 0.000 2.252 158 I HA -0.248 3.923 4.170 0.001 0.000 0.245 158 I C 2.749 178.867 176.117 0.002 0.000 1.102 158 I CA 0.992 62.293 61.300 0.002 0.000 1.385 158 I CB -0.233 37.770 38.000 0.004 0.000 1.064 158 I HN 0.154 nan 8.210 nan 0.000 0.414 159 R N 1.006 121.507 120.500 0.001 0.000 2.091 159 R HA -0.188 4.153 4.340 0.001 0.000 0.238 159 R C 2.410 178.710 176.300 0.000 0.000 1.136 159 R CA 1.859 57.960 56.100 0.001 0.000 0.959 159 R CB -0.204 30.096 30.300 0.001 0.000 0.856 159 R HN 0.394 nan 8.270 nan 0.000 0.437 160 S N -1.056 114.644 115.700 -0.000 0.000 2.595 160 S HA -0.086 4.384 4.470 0.001 0.000 0.235 160 S C 1.597 176.197 174.600 -0.000 0.000 0.974 160 S CA 0.849 59.048 58.200 -0.001 0.000 0.942 160 S CB -0.375 62.824 63.200 -0.002 0.000 0.766 160 S HN 0.474 nan 8.310 nan 0.000 0.536 161 C N 0.655 119.955 119.300 0.000 0.000 2.673 161 C HA 0.375 4.836 4.460 0.001 0.000 0.264 161 C C 2.608 177.598 174.990 0.001 0.000 1.304 161 C CA -0.496 58.523 59.018 0.001 0.000 1.727 161 C CB -1.260 26.481 27.740 0.001 0.000 1.932 161 C HN 0.623 nan 8.230 nan 0.000 0.563 162 R N 1.161 121.662 120.500 0.001 0.000 2.127 162 R HA -0.122 4.219 4.340 0.001 0.000 0.238 162 R C 2.169 178.470 176.300 0.001 0.000 1.134 162 R CA 1.678 57.779 56.100 0.001 0.000 0.975 162 R CB -0.438 29.863 30.300 0.001 0.000 0.865 162 R HN 0.619 nan 8.270 nan 0.000 0.447 163 G N -1.562 107.239 108.800 0.000 0.000 2.813 163 G HA2 -0.081 3.880 3.960 0.001 0.000 0.209 163 G HA3 -0.081 3.880 3.960 0.001 0.000 0.209 163 G C 0.982 175.882 174.900 0.000 0.000 1.150 163 G CA 0.383 45.483 45.100 0.000 0.000 0.785 163 G HN 0.318 nan 8.290 nan 0.000 0.535 164 S N -1.079 114.621 115.700 0.000 0.000 2.665 164 S HA 0.148 4.619 4.470 0.001 0.000 0.240 164 S C 0.838 175.439 174.600 0.001 0.000 1.081 164 S CA -0.280 57.920 58.200 0.000 0.000 0.887 164 S CB 0.336 63.536 63.200 0.000 0.000 0.805 164 S HN 0.259 nan 8.310 nan 0.000 0.486 165 C N 3.272 122.572 119.300 0.001 0.000 2.382 165 C HA 0.572 5.033 4.460 0.001 0.000 0.363 165 C C 2.404 177.395 174.990 0.001 0.000 1.213 165 C CA -0.194 58.824 59.018 0.001 0.000 2.363 165 C CB 1.088 28.828 27.740 0.001 0.000 2.397 165 C HN 0.641 nan 8.230 nan 0.000 0.573 166 S N 1.261 116.962 115.700 0.001 0.000 2.374 166 S HA -0.178 4.293 4.470 0.001 0.000 0.227 166 S C 0.525 175.126 174.600 0.001 0.000 1.037 166 S CA 1.243 59.444 58.200 0.001 0.000 1.024 166 S CB -0.284 62.917 63.200 0.001 0.000 0.861 166 S HN 0.924 nan 8.310 nan 0.000 0.456 167 R N -0.565 119.936 120.500 0.002 0.000 2.716 167 R HA 0.765 5.106 4.340 0.001 0.000 0.271 167 R C -1.790 174.511 176.300 0.002 0.000 1.028 167 R CA -0.709 55.392 56.100 0.002 0.000 0.883 167 R CB 1.020 31.321 30.300 0.002 0.000 1.250 167 R HN 0.180 nan 8.270 nan 0.000 0.465 168 A N 1.843 124.664 122.820 0.002 0.000 2.350 168 A HA 0.487 4.808 4.320 0.001 0.000 0.324 168 A C -0.526 177.060 177.584 0.004 0.000 1.118 168 A CA -0.966 51.072 52.037 0.003 0.000 0.783 168 A CB 1.376 20.378 19.000 0.003 0.000 1.236 168 A HN 0.713 nan 8.150 nan 0.000 0.457 169 L N 2.179 123.404 121.223 0.004 0.000 2.559 169 L HA 0.230 4.571 4.340 0.001 0.000 0.274 169 L C 0.839 177.712 176.870 0.006 0.000 1.205 169 L CA -0.179 54.664 54.840 0.005 0.000 0.907 169 L CB 0.612 42.675 42.059 0.006 0.000 1.153 169 L HN 0.852 nan 8.230 nan 0.000 0.490 170 A N 7.469 130.292 122.820 0.005 0.000 2.409 170 A HA 0.527 4.848 4.320 0.001 0.000 0.267 170 A C -0.122 177.466 177.584 0.008 0.000 1.127 170 A CA -0.353 51.687 52.037 0.006 0.000 0.795 170 A CB 0.248 19.251 19.000 0.005 0.000 1.061 170 A HN 0.882 nan 8.150 nan 0.000 0.502 171 R N 1.470 121.976 120.500 0.009 0.000 2.817 171 R HA 0.812 5.152 4.340 0.001 0.000 0.268 171 R C -1.723 174.585 176.300 0.014 0.000 1.027 171 R CA -1.026 55.081 56.100 0.012 0.000 0.928 171 R CB 1.286 31.594 30.300 0.014 0.000 1.228 171 R HN 0.437 nan 8.270 nan 0.000 0.469 172 E N 0.491 120.701 120.200 0.017 0.000 2.274 172 E HA 0.365 4.716 4.350 0.001 0.000 0.269 172 E C -1.322 175.296 176.600 0.029 0.000 0.891 172 E CA -0.715 55.696 56.400 0.019 0.000 0.784 172 E CB 2.630 32.340 29.700 0.016 0.000 1.225 172 E HN 0.350 nan 8.360 nan 0.000 0.412 173 V N 2.097 122.030 119.914 0.032 0.000 2.630 173 V HA 0.654 4.775 4.120 0.001 0.000 0.305 173 V C -0.754 175.372 176.094 0.053 0.000 1.046 173 V CA -0.595 61.735 62.300 0.050 0.000 0.934 173 V CB 1.990 33.838 31.823 0.042 0.000 1.003 173 V HN 0.654 nan 8.190 nan 0.000 0.451 174 D N 2.499 122.947 120.400 0.079 0.000 2.738 174 D HA 0.246 4.887 4.640 0.001 0.000 0.218 174 D C -0.225 176.153 176.300 0.131 0.000 1.345 174 D CA -0.488 53.556 54.000 0.073 0.000 0.943 174 D CB 1.720 42.548 40.800 0.047 0.000 1.514 174 D HN 0.196 nan 8.370 nan 0.000 0.585 175 L N 3.325 124.625 121.223 0.128 0.000 2.693 175 L HA 0.092 4.433 4.340 0.001 0.000 0.242 175 L C 1.859 178.837 176.870 0.179 0.000 1.157 175 L CA 0.479 55.441 54.840 0.202 0.000 0.929 175 L CB -1.059 41.049 42.059 0.082 0.000 1.103 175 L HN 0.370 nan 8.230 nan 0.000 0.430 176 K N 0.984 121.449 120.400 0.108 0.000 2.044 176 K HA -0.160 4.160 4.320 0.001 0.000 0.204 176 K C 1.727 178.349 176.600 0.036 0.000 1.049 176 K CA 1.314 57.637 56.287 0.060 0.000 0.945 176 K CB 0.001 32.521 32.500 0.034 0.000 0.724 176 K HN 0.150 nan 8.250 nan 0.000 0.440 177 D N -1.248 119.149 120.400 -0.005 0.000 2.182 177 D HA -0.179 4.462 4.640 0.001 0.000 0.201 177 D C 1.303 177.538 176.300 -0.109 0.000 0.986 177 D CA 1.248 55.193 54.000 -0.091 0.000 0.847 177 D CB -0.003 40.691 40.800 -0.178 0.000 0.942 177 D HN 0.331 nan 8.370 nan 0.000 0.467 178 Y N 0.507 120.807 120.300 0.001 0.000 2.263 178 Y HA 0.061 4.612 4.550 0.001 0.000 0.292 178 Y C 2.327 178.227 175.900 0.001 0.000 1.130 178 Y CA 0.950 59.050 58.100 0.001 0.000 1.179 178 Y CB -0.086 38.374 38.460 0.000 0.000 0.998 178 Y HN 0.034 nan 8.280 nan 0.000 0.532 179 E N -0.169 120.120 120.200 0.149 0.000 2.152 179 E HA -0.154 4.197 4.350 0.001 0.000 0.192 179 E C 1.452 178.081 176.600 0.049 0.000 0.983 179 E CA 1.060 57.511 56.400 0.085 0.000 0.818 179 E CB 0.003 29.742 29.700 0.065 0.000 0.758 179 E HN 0.421 nan 8.360 nan 0.000 0.467 180 D N 0.867 121.286 120.400 0.032 0.000 2.084 180 D HA -0.162 4.478 4.640 0.001 0.000 0.194 180 D C 1.922 178.229 176.300 0.011 0.000 0.990 180 D CA 1.073 55.080 54.000 0.013 0.000 0.826 180 D CB -0.247 40.551 40.800 -0.003 0.000 0.971 180 D HN 0.197 nan 8.370 nan 0.000 0.453 181 Q N 0.167 119.972 119.800 0.008 0.000 2.124 181 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 181 Q C 2.209 178.227 176.000 0.029 0.000 0.977 181 Q CA 1.018 56.826 55.803 0.009 0.000 0.850 181 Q CB -0.103 28.631 28.738 -0.008 0.000 0.901 181 Q HN 0.448 nan 8.270 nan 0.000 0.429 182 Q N 0.262 120.090 119.800 0.047 0.000 2.123 182 Q HA -0.132 4.209 4.340 0.001 0.000 0.199 182 Q C 1.846 177.862 176.000 0.028 0.000 0.966 182 Q CA 0.955 56.784 55.803 0.043 0.000 0.845 182 Q CB 0.111 28.880 28.738 0.053 0.000 0.907 182 Q HN 0.078 nan 8.270 nan 0.000 0.439 183 K N 0.691 121.105 120.400 0.024 0.000 2.062 183 K HA -0.151 4.170 4.320 0.001 0.000 0.205 183 K C 1.965 178.572 176.600 0.013 0.000 1.051 183 K CA 1.013 57.310 56.287 0.016 0.000 0.941 183 K CB -0.011 32.498 32.500 0.014 0.000 0.719 183 K HN 0.104 nan 8.250 nan 0.000 0.440 184 Q N 0.230 120.037 119.800 0.011 0.000 2.062 184 Q HA -0.222 4.119 4.340 0.001 0.000 0.209 184 Q C 1.893 177.899 176.000 0.009 0.000 0.996 184 Q CA 1.716 57.523 55.803 0.008 0.000 0.859 184 Q CB -0.193 28.548 28.738 0.005 0.000 0.920 184 Q HN 0.292 nan 8.270 nan 0.000 0.415 185 L N 0.534 121.765 121.223 0.012 0.000 2.093 185 L HA -0.168 4.172 4.340 0.001 0.000 0.208 185 L C 1.774 178.651 176.870 0.012 0.000 1.085 185 L CA 1.764 56.611 54.840 0.013 0.000 0.755 185 L CB -0.620 41.450 42.059 0.017 0.000 0.904 185 L HN 0.276 nan 8.230 nan 0.000 0.435 186 E N 0.116 120.324 120.200 0.012 0.000 2.153 186 E HA -0.204 4.147 4.350 0.001 0.000 0.194 186 E C 2.157 178.761 176.600 0.008 0.000 0.988 186 E CA 0.916 57.322 56.400 0.010 0.000 0.811 186 E CB -0.158 29.548 29.700 0.011 0.000 0.746 186 E HN 0.598 nan 8.360 nan 0.000 0.466 187 Q N -0.152 119.652 119.800 0.008 0.000 2.046 187 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 187 Q C 2.262 178.266 176.000 0.006 0.000 0.975 187 Q CA 1.445 57.252 55.803 0.006 0.000 0.836 187 Q CB -0.017 28.724 28.738 0.006 0.000 0.896 187 Q HN 0.136 nan 8.270 nan 0.000 0.428 188 V N 1.145 121.063 119.914 0.007 0.000 2.295 188 V HA -0.280 3.841 4.120 0.001 0.000 0.246 188 V C 2.168 178.266 176.094 0.007 0.000 1.049 188 V CA 1.674 63.978 62.300 0.007 0.000 1.024 188 V CB -0.500 31.327 31.823 0.007 0.000 0.648 188 V HN 0.367 nan 8.190 nan 0.000 0.447 189 I N 0.249 120.824 120.570 0.008 0.000 2.226 189 I HA -0.249 3.921 4.170 0.001 0.000 0.245 189 I C 2.621 178.741 176.117 0.006 0.000 1.100 189 I CA 1.520 62.825 61.300 0.007 0.000 1.374 189 I CB -0.558 37.447 38.000 0.007 0.000 1.057 189 I HN 0.312 nan 8.210 nan 0.000 0.413 190 A N 0.807 123.630 122.820 0.006 0.000 1.854 190 A HA -0.140 4.180 4.320 0.001 0.000 0.214 190 A C 1.922 179.509 177.584 0.005 0.000 1.192 190 A CA 1.137 53.177 52.037 0.005 0.000 0.611 190 A CB -0.388 18.615 19.000 0.005 0.000 0.832 190 A HN 0.270 nan 8.150 nan 0.000 0.442 191 K N 0.929 121.332 120.400 0.005 0.000 3.025 191 K HA 0.082 4.403 4.320 0.001 0.000 0.260 191 K C -0.863 175.740 176.600 0.005 0.000 1.023 191 K CA -0.011 56.278 56.287 0.005 0.000 1.194 191 K CB -0.157 32.346 32.500 0.004 0.000 1.094 191 K HN 0.426 nan 8.250 nan 0.000 0.460 192 D N 0.000 120.403 120.400 0.005 0.000 0.000 192 D HA 0.000 4.641 4.640 0.001 0.000 0.000 192 D CA 0.000 54.004 54.000 0.006 0.000 0.000 192 D CB 0.000 40.804 40.800 0.007 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000