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 1re4_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIA 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.107 176.094 0.022 0.000 1.182 126 V CA 0.000 62.311 62.300 0.018 0.000 1.235 126 V CB 0.000 31.835 31.823 0.020 0.000 1.184 127 I N 4.500 125.082 120.570 0.021 0.000 2.823 127 I HA 0.347 4.521 4.170 0.008 0.000 0.290 127 I C 1.583 177.722 176.117 0.037 0.000 1.091 127 I CA 0.271 61.583 61.300 0.021 0.000 1.365 127 I CB 1.453 39.458 38.000 0.009 0.000 1.427 127 I HN 1.042 nan 8.210 nan 0.000 0.583 128 E N 5.853 126.073 120.200 0.033 0.000 2.055 128 E HA -0.345 4.010 4.350 0.008 0.000 0.209 128 E C 1.704 178.349 176.600 0.075 0.000 1.036 128 E CA 3.104 59.540 56.400 0.060 0.000 0.849 128 E CB -0.204 29.491 29.700 -0.008 0.000 0.767 128 E HN 0.813 nan 8.360 nan 0.000 0.461 129 K N 0.083 120.470 120.400 -0.022 0.000 2.032 129 K HA -0.102 4.223 4.320 0.008 0.000 0.209 129 K C 2.196 178.828 176.600 0.053 0.000 1.048 129 K CA 1.854 58.123 56.287 -0.029 0.000 0.927 129 K CB -0.650 31.822 32.500 -0.046 0.000 0.712 129 K HN 0.047 nan 8.250 nan 0.000 0.441 130 V N 1.269 121.210 119.914 0.044 0.000 3.026 130 V HA -0.185 3.940 4.120 0.008 0.000 0.265 130 V C 2.396 178.528 176.094 0.063 0.000 1.121 130 V CA 1.920 64.246 62.300 0.045 0.000 1.142 130 V CB -0.621 31.219 31.823 0.028 0.000 0.730 130 V HN 0.488 nan 8.190 nan 0.000 0.503 131 Q N -1.282 118.580 119.800 0.103 0.000 2.391 131 Q HA -0.042 4.302 4.340 0.008 0.000 0.211 131 Q C 1.956 178.013 176.000 0.094 0.000 0.908 131 Q CA 0.406 56.264 55.803 0.092 0.000 0.920 131 Q CB 0.178 28.971 28.738 0.091 0.000 1.056 131 Q HN 0.711 nan 8.270 nan 0.000 0.523 132 H N -0.560 118.511 119.070 0.002 0.000 2.529 132 H HA 0.094 4.653 4.556 0.006 0.000 0.277 132 H C 1.365 176.694 175.328 0.002 0.000 0.999 132 H CA 0.959 57.008 56.048 0.002 0.000 1.256 132 H CB 0.396 30.160 29.762 0.002 0.000 1.402 132 H HN 0.238 nan 8.280 nan 0.000 0.566 133 I N -0.076 120.561 120.570 0.111 0.000 2.400 133 I HA -0.192 3.982 4.170 0.008 0.000 0.248 133 I C 1.868 178.004 176.117 0.032 0.000 1.109 133 I CA 0.742 62.078 61.300 0.060 0.000 1.425 133 I CB -0.125 37.903 38.000 0.047 0.000 1.094 133 I HN 0.280 nan 8.210 nan 0.000 0.425 134 Q N 0.484 120.300 119.800 0.026 0.000 2.152 134 Q HA -0.266 4.078 4.340 0.008 0.000 0.206 134 Q C 2.228 178.227 176.000 -0.002 0.000 0.985 134 Q CA 1.544 57.353 55.803 0.010 0.000 0.863 134 Q CB -0.359 28.383 28.738 0.007 0.000 0.904 134 Q HN 0.381 nan 8.270 nan 0.000 0.422 135 L N 0.779 121.993 121.223 -0.015 0.000 1.994 135 L HA -0.166 4.179 4.340 0.008 0.000 0.208 135 L C 2.019 178.880 176.870 -0.014 0.000 1.071 135 L CA 1.640 56.461 54.840 -0.032 0.000 0.745 135 L CB -0.523 41.489 42.059 -0.078 0.000 0.892 135 L HN 0.190 nan 8.230 nan 0.000 0.431 136 L N -0.892 120.331 121.223 -0.000 0.000 1.989 136 L HA -0.271 4.073 4.340 0.008 0.000 0.211 136 L C 2.686 179.561 176.870 0.009 0.000 1.071 136 L CA 1.723 56.568 54.840 0.009 0.000 0.749 136 L CB -0.885 41.187 42.059 0.021 0.000 0.890 136 L HN 0.418 nan 8.230 nan 0.000 0.431 137 Q N 0.243 120.050 119.800 0.011 0.000 2.118 137 Q HA -0.295 4.049 4.340 0.008 0.000 0.211 137 Q C 2.212 178.217 176.000 0.009 0.000 0.998 137 Q CA 1.927 57.736 55.803 0.010 0.000 0.872 137 Q CB -0.259 28.485 28.738 0.010 0.000 0.925 137 Q HN 0.524 nan 8.270 nan 0.000 0.414 138 K N 0.102 120.504 120.400 0.004 0.000 2.062 138 K HA -0.073 4.252 4.320 0.008 0.000 0.205 138 K C 1.889 178.492 176.600 0.005 0.000 1.051 138 K CA 0.935 57.224 56.287 0.003 0.000 0.941 138 K CB -0.083 32.416 32.500 -0.002 0.000 0.719 138 K HN 0.159 nan 8.250 nan 0.000 0.440 139 N N 1.018 119.720 118.700 0.003 0.000 2.018 139 N HA -0.176 4.569 4.740 0.008 0.000 0.196 139 N C 2.051 177.568 175.510 0.012 0.000 1.043 139 N CA 1.891 54.944 53.050 0.005 0.000 0.856 139 N CB -0.743 37.745 38.487 0.003 0.000 1.042 139 N HN 0.157 nan 8.380 nan 0.000 0.423 140 V N -0.063 119.860 119.914 0.014 0.000 2.343 140 V HA -0.145 3.979 4.120 0.008 0.000 0.247 140 V C 2.385 178.495 176.094 0.026 0.000 1.051 140 V CA 1.862 64.175 62.300 0.021 0.000 1.036 140 V CB -0.727 31.108 31.823 0.019 0.000 0.654 140 V HN 0.200 nan 8.190 nan 0.000 0.451 141 R N 0.919 121.431 120.500 0.021 0.000 2.127 141 R HA -0.118 4.227 4.340 0.008 0.000 0.238 141 R C 2.233 178.547 176.300 0.023 0.000 1.134 141 R CA 1.733 57.847 56.100 0.023 0.000 0.975 141 R CB -0.537 29.773 30.300 0.016 0.000 0.865 141 R HN 0.640 nan 8.270 nan 0.000 0.447 142 A N 0.236 123.066 122.820 0.017 0.000 1.874 142 A HA -0.158 4.167 4.320 0.008 0.000 0.214 142 A C 2.014 179.609 177.584 0.019 0.000 1.189 142 A CA 1.107 53.151 52.037 0.013 0.000 0.615 142 A CB -0.491 18.513 19.000 0.007 0.000 0.830 142 A HN 0.473 nan 8.150 nan 0.000 0.443 143 Q N -0.691 119.124 119.800 0.025 0.000 2.291 143 Q HA -0.053 4.292 4.340 0.008 0.000 0.205 143 Q C 1.902 177.936 176.000 0.057 0.000 0.970 143 Q CA 0.830 56.654 55.803 0.033 0.000 0.876 143 Q CB -0.149 28.608 28.738 0.033 0.000 0.935 143 Q HN 0.697 nan 8.270 nan 0.000 0.455 144 L N -0.860 120.403 121.223 0.066 0.000 2.044 144 L HA -0.161 4.184 4.340 0.008 0.000 0.205 144 L C 2.263 179.184 176.870 0.085 0.000 1.075 144 L CA 0.665 55.575 54.840 0.117 0.000 0.747 144 L CB -0.191 41.932 42.059 0.106 0.000 0.903 144 L HN 0.097 nan 8.230 nan 0.000 0.435 145 V N -0.079 119.857 119.914 0.037 0.000 2.343 145 V HA -0.341 3.784 4.120 0.008 0.000 0.247 145 V C 2.157 178.232 176.094 -0.031 0.000 1.051 145 V CA 2.177 64.474 62.300 -0.004 0.000 1.036 145 V CB -0.467 31.355 31.823 -0.002 0.000 0.654 145 V HN 0.521 nan 8.190 nan 0.000 0.451 146 D N -0.826 119.568 120.400 -0.010 0.000 2.117 146 D HA -0.184 4.461 4.640 0.008 0.000 0.197 146 D C 2.117 178.397 176.300 -0.033 0.000 0.987 146 D CA 1.353 55.343 54.000 -0.017 0.000 0.829 146 D CB -0.078 40.722 40.800 0.000 0.000 0.961 146 D HN 0.165 nan 8.370 nan 0.000 0.460 147 M N 0.105 119.701 119.600 -0.008 0.000 2.156 147 M HA -0.061 4.423 4.480 0.008 0.000 0.264 147 M C 2.153 178.309 176.300 -0.241 0.000 1.067 147 M CA 1.036 56.333 55.300 -0.004 0.000 1.131 147 M CB -0.742 31.975 32.600 0.196 0.000 1.368 147 M HN 0.057 nan 8.290 nan 0.000 0.416 148 K N 0.013 120.179 120.400 -0.390 0.000 2.103 148 K HA -0.174 4.150 4.320 0.008 0.000 0.207 148 K C 2.072 178.454 176.600 -0.362 0.000 1.048 148 K CA 1.409 57.289 56.287 -0.679 0.000 0.930 148 K CB 0.109 32.374 32.500 -0.392 0.000 0.716 148 K HN 0.240 nan 8.250 nan 0.000 0.444 149 R N 0.112 120.493 120.500 -0.199 0.000 2.062 149 R HA -0.102 4.243 4.340 0.008 0.000 0.229 149 R C 2.357 178.593 176.300 -0.107 0.000 1.128 149 R CA 1.115 57.140 56.100 -0.124 0.000 0.960 149 R CB -0.460 29.794 30.300 -0.077 0.000 0.855 149 R HN 0.147 nan 8.270 nan 0.000 0.432 150 L N 1.754 122.921 121.223 -0.093 0.000 2.081 150 L HA -0.214 4.131 4.340 0.008 0.000 0.212 150 L C 2.108 178.940 176.870 -0.065 0.000 1.080 150 L CA 1.922 56.727 54.840 -0.058 0.000 0.754 150 L CB -0.534 41.507 42.059 -0.031 0.000 0.893 150 L HN 0.090 nan 8.230 nan 0.000 0.433 151 E N -0.943 119.188 120.200 -0.115 0.000 2.058 151 E HA -0.182 4.172 4.350 0.008 0.000 0.194 151 E C 2.074 178.628 176.600 -0.077 0.000 0.997 151 E CA 1.934 58.275 56.400 -0.099 0.000 0.801 151 E CB -0.313 29.255 29.700 -0.220 0.000 0.746 151 E HN 0.347 nan 8.360 nan 0.000 0.450 152 V N 0.824 120.676 119.914 -0.102 0.000 2.358 152 V HA -0.207 3.917 4.120 0.008 0.000 0.246 152 V C 2.066 178.134 176.094 -0.044 0.000 1.047 152 V CA 2.020 64.280 62.300 -0.068 0.000 1.035 152 V CB -0.683 31.095 31.823 -0.075 0.000 0.658 152 V HN 0.361 nan 8.190 nan 0.000 0.452 153 D N 0.264 120.637 120.400 -0.046 0.000 2.104 153 D HA -0.177 4.468 4.640 0.008 0.000 0.194 153 D C 1.991 178.278 176.300 -0.021 0.000 0.994 153 D CA 1.588 55.570 54.000 -0.030 0.000 0.830 153 D CB -0.174 40.608 40.800 -0.030 0.000 0.959 153 D HN 0.410 nan 8.370 nan 0.000 0.452 154 I N 0.044 120.602 120.570 -0.020 0.000 2.226 154 I HA -0.218 3.956 4.170 0.008 0.000 0.245 154 I C 1.996 178.108 176.117 -0.007 0.000 1.100 154 I CA 1.305 62.599 61.300 -0.010 0.000 1.374 154 I CB -0.284 37.714 38.000 -0.004 0.000 1.057 154 I HN 0.100 nan 8.210 nan 0.000 0.413 155 D N 1.296 121.689 120.400 -0.010 0.000 2.084 155 D HA -0.183 4.462 4.640 0.008 0.000 0.194 155 D C 2.159 178.454 176.300 -0.007 0.000 0.990 155 D CA 1.530 55.526 54.000 -0.006 0.000 0.826 155 D CB -0.036 40.758 40.800 -0.009 0.000 0.971 155 D HN 0.260 nan 8.370 nan 0.000 0.453 156 I N 0.088 120.651 120.570 -0.011 0.000 2.179 156 I HA -0.256 3.918 4.170 0.008 0.000 0.242 156 I C 2.397 178.510 176.117 -0.007 0.000 1.088 156 I CA 1.146 62.440 61.300 -0.010 0.000 1.357 156 I CB -0.243 37.749 38.000 -0.013 0.000 1.051 156 I HN 0.032 nan 8.210 nan 0.000 0.409 157 K N 0.708 121.104 120.400 -0.007 0.000 2.057 157 K HA -0.108 4.216 4.320 0.008 0.000 0.206 157 K C 2.130 178.728 176.600 -0.003 0.000 1.050 157 K CA 1.309 57.593 56.287 -0.005 0.000 0.935 157 K CB -0.133 32.364 32.500 -0.006 0.000 0.715 157 K HN 0.296 nan 8.250 nan 0.000 0.439 158 I N 0.785 121.354 120.570 -0.002 0.000 2.208 158 I HA -0.295 3.880 4.170 0.008 0.000 0.245 158 I C 2.678 178.795 176.117 -0.000 0.000 1.097 158 I CA 1.185 62.485 61.300 -0.000 0.000 1.363 158 I CB -0.232 37.769 38.000 0.002 0.000 1.051 158 I HN 0.192 nan 8.210 nan 0.000 0.413 159 R N 0.970 121.470 120.500 -0.001 0.000 2.120 159 R HA -0.147 4.197 4.340 0.008 0.000 0.234 159 R C 2.289 178.589 176.300 -0.001 0.000 1.123 159 R CA 1.660 57.759 56.100 -0.001 0.000 0.975 159 R CB -0.081 30.218 30.300 -0.001 0.000 0.866 159 R HN 0.417 nan 8.270 nan 0.000 0.446 160 S N -1.423 114.276 115.700 -0.002 0.000 2.607 160 S HA -0.045 4.430 4.470 0.008 0.000 0.224 160 S C 1.591 176.190 174.600 -0.001 0.000 0.969 160 S CA 0.366 58.565 58.200 -0.002 0.000 0.927 160 S CB -0.203 62.995 63.200 -0.003 0.000 0.772 160 S HN 0.390 nan 8.310 nan 0.000 0.533 161 C N 0.965 120.264 119.300 -0.001 0.000 2.673 161 C HA 0.360 4.825 4.460 0.008 0.000 0.264 161 C C 2.631 177.621 174.990 -0.000 0.000 1.304 161 C CA -0.187 58.831 59.018 -0.000 0.000 1.727 161 C CB -1.332 26.408 27.740 0.000 0.000 1.932 161 C HN 0.713 nan 8.230 nan 0.000 0.563 162 R N 1.417 121.917 120.500 -0.000 0.000 2.105 162 R HA -0.101 4.243 4.340 0.008 0.000 0.239 162 R C 2.025 178.325 176.300 -0.000 0.000 1.135 162 R CA 1.841 57.941 56.100 0.000 0.000 0.967 162 R CB -0.443 29.858 30.300 0.000 0.000 0.861 162 R HN 0.526 nan 8.270 nan 0.000 0.442 163 G N -1.943 106.857 108.800 -0.000 0.000 2.920 163 G HA2 -0.017 3.947 3.960 0.008 0.000 0.208 163 G HA3 -0.017 3.947 3.960 0.008 0.000 0.208 163 G C 0.640 175.540 174.900 -0.000 0.000 1.159 163 G CA 0.296 45.396 45.100 -0.000 0.000 0.784 163 G HN 0.314 nan 8.290 nan 0.000 0.535 164 S N -1.314 114.385 115.700 -0.000 0.000 2.818 164 S HA 0.135 4.610 4.470 0.008 0.000 0.251 164 S C 0.783 175.383 174.600 0.000 0.000 1.083 164 S CA -0.161 58.038 58.200 -0.000 0.000 0.871 164 S CB 0.472 63.672 63.200 -0.000 0.000 0.831 164 S HN 0.336 nan 8.310 nan 0.000 0.470 165 C N 2.786 122.086 119.300 0.000 0.000 2.335 165 C HA 0.512 4.976 4.460 0.008 0.000 0.363 165 C C 2.366 177.356 174.990 0.001 0.000 1.198 165 C CA -0.338 58.680 59.018 0.001 0.000 2.279 165 C CB 1.073 28.814 27.740 0.001 0.000 2.334 165 C HN 0.635 nan 8.230 nan 0.000 0.559 166 S N 0.843 116.543 115.700 0.001 0.000 2.392 166 S HA -0.192 4.282 4.470 0.008 0.000 0.232 166 S C 0.552 175.153 174.600 0.001 0.000 1.041 166 S CA 1.468 59.669 58.200 0.001 0.000 1.026 166 S CB -0.364 62.837 63.200 0.001 0.000 0.845 166 S HN 0.930 nan 8.310 nan 0.000 0.465 167 R N -0.370 120.131 120.500 0.001 0.000 2.741 167 R HA 0.740 5.085 4.340 0.008 0.000 0.274 167 R C -2.096 174.205 176.300 0.002 0.000 1.029 167 R CA -0.722 55.379 56.100 0.001 0.000 0.880 167 R CB 0.835 31.136 30.300 0.002 0.000 1.264 167 R HN 0.176 nan 8.270 nan 0.000 0.465 168 A N 1.586 124.407 122.820 0.002 0.000 2.356 168 A HA 0.426 4.750 4.320 0.008 0.000 0.310 168 A C -0.783 176.803 177.584 0.003 0.000 1.075 168 A CA -0.887 51.152 52.037 0.002 0.000 0.746 168 A CB 1.597 20.598 19.000 0.002 0.000 1.221 168 A HN 0.645 nan 8.150 nan 0.000 0.443 169 L N 3.147 124.372 121.223 0.004 0.000 2.700 169 L HA 0.234 4.579 4.340 0.008 0.000 0.272 169 L C 0.731 177.604 176.870 0.005 0.000 1.176 169 L CA 0.568 55.410 54.840 0.005 0.000 0.961 169 L CB -0.406 41.656 42.059 0.005 0.000 1.249 169 L HN 0.856 nan 8.230 nan 0.000 0.487 170 A N 8.137 130.960 122.820 0.005 0.000 2.492 170 A HA 0.483 4.807 4.320 0.008 0.000 0.254 170 A C 0.514 178.102 177.584 0.007 0.000 1.091 170 A CA -0.220 51.821 52.037 0.006 0.000 0.768 170 A CB 0.177 19.180 19.000 0.005 0.000 1.028 170 A HN 0.917 nan 8.150 nan 0.000 0.498 171 R N 1.447 121.952 120.500 0.008 0.000 2.909 171 R HA 0.779 5.123 4.340 0.008 0.000 0.262 171 R C -1.568 174.739 176.300 0.012 0.000 1.095 171 R CA -0.701 55.406 56.100 0.011 0.000 0.965 171 R CB 1.255 31.563 30.300 0.013 0.000 1.300 171 R HN 0.726 nan 8.270 nan 0.000 0.442 172 E N 0.295 120.506 120.200 0.017 0.000 2.506 172 E HA 0.291 4.645 4.350 0.008 0.000 0.308 172 E C -0.942 175.676 176.600 0.029 0.000 0.931 172 E CA -1.135 55.276 56.400 0.019 0.000 0.800 172 E CB 1.773 31.483 29.700 0.016 0.000 1.292 172 E HN 0.548 nan 8.360 nan 0.000 0.401 173 V N 0.060 119.994 119.914 0.032 0.000 2.649 173 V HA 0.443 4.567 4.120 0.008 0.000 0.292 173 V C 0.023 176.155 176.094 0.063 0.000 1.055 173 V CA -0.312 62.020 62.300 0.054 0.000 1.023 173 V CB 1.572 33.419 31.823 0.040 0.000 0.992 173 V HN 0.884 nan 8.190 nan 0.000 0.480 174 D N 4.193 124.650 120.400 0.095 0.000 2.514 174 D HA 0.203 4.847 4.640 0.008 0.000 0.267 174 D C 1.052 177.443 176.300 0.153 0.000 1.165 174 D CA -0.464 53.589 54.000 0.088 0.000 0.958 174 D CB 1.118 41.952 40.800 0.057 0.000 0.992 174 D HN 0.515 nan 8.370 nan 0.000 0.506 175 L N 2.153 123.459 121.223 0.139 0.000 2.263 175 L HA -0.199 4.145 4.340 0.008 0.000 0.216 175 L C 2.252 179.228 176.870 0.177 0.000 1.111 175 L CA 1.168 56.114 54.840 0.177 0.000 0.773 175 L CB -0.882 41.219 42.059 0.070 0.000 0.906 175 L HN 0.311 nan 8.230 nan 0.000 0.439 176 K N 1.185 121.646 120.400 0.103 0.000 2.020 176 K HA -0.256 4.069 4.320 0.008 0.000 0.212 176 K C 1.767 178.397 176.600 0.050 0.000 1.050 176 K CA 2.101 58.427 56.287 0.064 0.000 0.929 176 K CB -0.520 32.002 32.500 0.036 0.000 0.714 176 K HN 0.225 nan 8.250 nan 0.000 0.443 177 D N -1.255 119.155 120.400 0.016 0.000 2.123 177 D HA -0.188 4.457 4.640 0.008 0.000 0.196 177 D C 1.648 177.892 176.300 -0.093 0.000 0.992 177 D CA 1.386 55.341 54.000 -0.075 0.000 0.833 177 D CB -0.178 40.520 40.800 -0.170 0.000 0.954 177 D HN 0.364 nan 8.370 nan 0.000 0.455 178 Y N 0.811 121.111 120.300 0.001 0.000 2.224 178 Y HA -0.051 4.500 4.550 0.002 0.000 0.289 178 Y C 2.408 178.308 175.900 0.001 0.000 1.146 178 Y CA 1.261 59.361 58.100 0.001 0.000 1.182 178 Y CB -0.222 38.239 38.460 0.000 0.000 0.983 178 Y HN 0.090 nan 8.280 nan 0.000 0.524 179 E N -0.281 120.010 120.200 0.152 0.000 2.204 179 E HA -0.170 4.184 4.350 0.008 0.000 0.194 179 E C 1.268 177.897 176.600 0.049 0.000 0.989 179 E CA 1.133 57.584 56.400 0.085 0.000 0.824 179 E CB 0.008 29.748 29.700 0.065 0.000 0.756 179 E HN 0.516 nan 8.360 nan 0.000 0.477 180 D N 0.477 120.895 120.400 0.031 0.000 2.144 180 D HA -0.090 4.555 4.640 0.008 0.000 0.207 180 D C 1.830 178.133 176.300 0.005 0.000 0.970 180 D CA 0.725 54.731 54.000 0.010 0.000 0.853 180 D CB -0.288 40.509 40.800 -0.005 0.000 1.007 180 D HN 0.140 nan 8.370 nan 0.000 0.469 181 Q N 0.466 120.261 119.800 -0.007 0.000 2.297 181 Q HA -0.166 4.179 4.340 0.008 0.000 0.208 181 Q C 2.041 178.050 176.000 0.015 0.000 0.981 181 Q CA 0.951 56.748 55.803 -0.010 0.000 0.876 181 Q CB -0.064 28.651 28.738 -0.039 0.000 0.921 181 Q HN 0.472 nan 8.270 nan 0.000 0.446 182 Q N 0.692 120.513 119.800 0.034 0.000 1.994 182 Q HA -0.120 4.225 4.340 0.008 0.000 0.198 182 Q C 1.981 177.995 176.000 0.024 0.000 0.976 182 Q CA 1.077 56.903 55.803 0.038 0.000 0.828 182 Q CB 0.037 28.806 28.738 0.051 0.000 0.894 182 Q HN 0.272 nan 8.270 nan 0.000 0.432 183 K N 0.989 121.401 120.400 0.021 0.000 2.002 183 K HA -0.227 4.098 4.320 0.008 0.000 0.209 183 K C 2.102 178.708 176.600 0.010 0.000 1.048 183 K CA 1.384 57.679 56.287 0.014 0.000 0.930 183 K CB -0.249 32.259 32.500 0.013 0.000 0.714 183 K HN 0.189 nan 8.250 nan 0.000 0.438 184 Q N 0.740 120.545 119.800 0.008 0.000 2.325 184 Q HA -0.190 4.154 4.340 0.008 0.000 0.211 184 Q C 1.783 177.786 176.000 0.005 0.000 0.988 184 Q CA 1.041 56.846 55.803 0.003 0.000 0.887 184 Q CB 0.094 28.831 28.738 -0.002 0.000 0.915 184 Q HN 0.310 nan 8.270 nan 0.000 0.440 185 L N -0.361 120.867 121.223 0.008 0.000 2.425 185 L HA 0.043 4.387 4.340 0.008 0.000 0.215 185 L C 1.523 178.399 176.870 0.010 0.000 1.065 185 L CA 1.056 55.902 54.840 0.009 0.000 0.842 185 L CB -0.283 41.783 42.059 0.013 0.000 1.033 185 L HN 0.130 nan 8.230 nan 0.000 0.474 186 E N 0.330 120.536 120.200 0.011 0.000 2.204 186 E HA -0.191 4.164 4.350 0.008 0.000 0.194 186 E C 1.969 178.574 176.600 0.008 0.000 0.989 186 E CA 0.931 57.337 56.400 0.010 0.000 0.824 186 E CB 0.057 29.764 29.700 0.011 0.000 0.756 186 E HN 0.658 nan 8.360 nan 0.000 0.477 187 Q N 0.109 119.913 119.800 0.007 0.000 2.062 187 Q HA -0.034 4.311 4.340 0.008 0.000 0.196 187 Q C 2.276 178.279 176.000 0.005 0.000 0.967 187 Q CA 1.049 56.856 55.803 0.006 0.000 0.832 187 Q CB 0.093 28.834 28.738 0.005 0.000 0.899 187 Q HN 0.084 nan 8.270 nan 0.000 0.442 188 V N 1.166 121.083 119.914 0.005 0.000 2.913 188 V HA -0.182 3.942 4.120 0.008 0.000 0.260 188 V C 1.928 178.026 176.094 0.007 0.000 1.098 188 V CA 1.191 63.495 62.300 0.005 0.000 1.121 188 V CB -0.449 31.377 31.823 0.005 0.000 0.714 188 V HN 0.358 nan 8.190 nan 0.000 0.487 189 I N -0.134 120.441 120.570 0.007 0.000 2.761 189 I HA 0.016 4.190 4.170 0.008 0.000 0.261 189 I C 1.511 177.632 176.117 0.007 0.000 1.198 189 I CA 0.546 61.850 61.300 0.008 0.000 1.482 189 I CB -0.155 37.849 38.000 0.008 0.000 1.100 189 I HN 0.343 nan 8.210 nan 0.000 0.445 190 A N 0.000 122.824 122.820 0.006 0.000 0.000 190 A HA 0.000 4.325 4.320 0.008 0.000 0.000 190 A CA 0.000 52.040 52.037 0.006 0.000 0.000 190 A CB 0.000 19.003 19.000 0.005 0.000 0.000 190 A HN 0.000 nan 8.150 nan 0.000 0.000