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 1ltj_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 0.000 176.080 176.094 -0.024 0.000 1.182 126 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 126 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 127 I N 1.310 121.871 120.570 -0.014 0.000 3.524 127 I HA 0.083 4.256 4.170 0.006 0.000 0.239 127 I C 2.155 178.261 176.117 -0.018 0.000 1.291 127 I CA 1.057 62.352 61.300 -0.009 0.000 1.048 127 I CB 0.686 38.688 38.000 0.003 0.000 1.528 127 I HN 0.549 nan 8.210 nan 0.000 0.814 128 E N 2.605 122.804 120.200 -0.001 0.000 2.038 128 E HA -0.291 4.062 4.350 0.006 0.000 0.195 128 E C 1.544 178.162 176.600 0.031 0.000 1.000 128 E CA 2.205 58.608 56.400 0.005 0.000 0.803 128 E CB -0.481 29.241 29.700 0.037 0.000 0.750 128 E HN 0.782 nan 8.360 nan 0.000 0.448 129 K N 0.848 121.299 120.400 0.085 0.000 2.166 129 K HA 0.128 4.451 4.320 0.006 0.000 0.201 129 K C 2.328 178.987 176.600 0.097 0.000 1.052 129 K CA 0.783 57.173 56.287 0.173 0.000 0.969 129 K CB -0.460 32.115 32.500 0.126 0.000 0.761 129 K HN -0.056 nan 8.250 nan 0.000 0.459 130 V N 2.494 122.431 119.914 0.038 0.000 2.439 130 V HA -0.283 3.841 4.120 0.006 0.000 0.253 130 V C 2.365 178.459 176.094 0.000 0.000 1.074 130 V CA 1.996 64.309 62.300 0.020 0.000 1.076 130 V CB -0.720 31.107 31.823 0.006 0.000 0.664 130 V HN 0.421 nan 8.190 nan 0.000 0.461 131 Q N -1.607 118.161 119.800 -0.053 0.000 2.172 131 Q HA -0.142 4.202 4.340 0.006 0.000 0.200 131 Q C 2.282 178.229 176.000 -0.087 0.000 0.964 131 Q CA 1.127 56.870 55.803 -0.099 0.000 0.855 131 Q CB -0.141 28.490 28.738 -0.177 0.000 0.918 131 Q HN 0.726 nan 8.270 nan 0.000 0.444 132 H N 0.260 119.331 119.070 0.002 0.000 2.299 132 H HA -0.106 4.454 4.556 0.007 0.000 0.302 132 H C 2.093 177.423 175.328 0.003 0.000 1.078 132 H CA 1.101 57.151 56.048 0.002 0.000 1.323 132 H CB -0.133 29.630 29.762 0.002 0.000 1.381 132 H HN 0.162 nan 8.280 nan 0.000 0.498 133 I N 1.653 122.305 120.570 0.137 0.000 2.454 133 I HA -0.231 3.943 4.170 0.006 0.000 0.254 133 I C 2.120 178.265 176.117 0.046 0.000 1.156 133 I CA 1.186 62.530 61.300 0.073 0.000 1.433 133 I CB -0.240 37.792 38.000 0.053 0.000 1.082 133 I HN 0.213 nan 8.210 nan 0.000 0.432 134 Q N -0.977 118.844 119.800 0.035 0.000 2.187 134 Q HA -0.133 4.211 4.340 0.006 0.000 0.199 134 Q C 2.085 178.099 176.000 0.022 0.000 0.957 134 Q CA 1.095 56.910 55.803 0.020 0.000 0.857 134 Q CB -0.188 28.553 28.738 0.005 0.000 0.929 134 Q HN 0.414 nan 8.270 nan 0.000 0.453 135 L N 0.315 121.557 121.223 0.032 0.000 2.179 135 L HA -0.039 4.304 4.340 0.006 0.000 0.208 135 L C 1.689 178.582 176.870 0.037 0.000 1.096 135 L CA 1.310 56.171 54.840 0.034 0.000 0.779 135 L CB -0.040 42.047 42.059 0.047 0.000 0.922 135 L HN 0.180 nan 8.230 nan 0.000 0.443 136 L N -1.232 120.017 121.223 0.044 0.000 2.478 136 L HA -0.090 4.254 4.340 0.006 0.000 0.223 136 L C 2.191 179.077 176.870 0.027 0.000 1.140 136 L CA 0.541 55.402 54.840 0.035 0.000 0.842 136 L CB -0.190 41.890 42.059 0.035 0.000 0.953 136 L HN 0.440 nan 8.230 nan 0.000 0.452 137 Q N -0.249 119.566 119.800 0.025 0.000 2.134 137 Q HA -0.102 4.242 4.340 0.006 0.000 0.195 137 Q C 1.960 177.971 176.000 0.019 0.000 0.958 137 Q CA 0.831 56.646 55.803 0.020 0.000 0.840 137 Q CB 0.157 28.906 28.738 0.018 0.000 0.918 137 Q HN 0.370 nan 8.270 nan 0.000 0.467 138 K N 0.553 120.964 120.400 0.018 0.000 2.211 138 K HA -0.052 4.271 4.320 0.006 0.000 0.203 138 K C 1.603 178.213 176.600 0.017 0.000 1.050 138 K CA 0.857 57.154 56.287 0.015 0.000 0.945 138 K CB 0.086 32.593 32.500 0.013 0.000 0.732 138 K HN 0.111 nan 8.250 nan 0.000 0.451 139 N N 0.428 119.140 118.700 0.020 0.000 2.251 139 N HA -0.102 4.641 4.740 0.006 0.000 0.181 139 N C 1.935 177.458 175.510 0.021 0.000 1.019 139 N CA 1.434 54.496 53.050 0.020 0.000 0.862 139 N CB -0.097 38.403 38.487 0.022 0.000 0.992 139 N HN 0.125 nan 8.380 nan 0.000 0.429 140 V N -0.175 119.753 119.914 0.023 0.000 2.809 140 V HA 0.039 4.162 4.120 0.006 0.000 0.256 140 V C 2.291 178.403 176.094 0.030 0.000 1.080 140 V CA 1.190 63.506 62.300 0.027 0.000 1.102 140 V CB -0.533 31.305 31.823 0.025 0.000 0.705 140 V HN 0.102 nan 8.190 nan 0.000 0.475 141 R N 0.995 121.510 120.500 0.025 0.000 2.090 141 R HA 0.074 4.417 4.340 0.006 0.000 0.228 141 R C 2.217 178.530 176.300 0.023 0.000 1.110 141 R CA 1.488 57.603 56.100 0.025 0.000 0.973 141 R CB -0.507 29.804 30.300 0.019 0.000 0.869 141 R HN 0.543 nan 8.270 nan 0.000 0.440 142 A N 0.321 123.152 122.820 0.018 0.000 1.929 142 A HA -0.148 4.175 4.320 0.006 0.000 0.216 142 A C 2.009 179.602 177.584 0.014 0.000 1.176 142 A CA 1.153 53.198 52.037 0.013 0.000 0.628 142 A CB -0.387 18.620 19.000 0.011 0.000 0.816 142 A HN 0.504 nan 8.150 nan 0.000 0.444 143 Q N -0.852 118.961 119.800 0.023 0.000 2.311 143 Q HA 0.094 4.437 4.340 0.006 0.000 0.203 143 Q C 1.853 177.880 176.000 0.046 0.000 0.954 143 Q CA 0.554 56.374 55.803 0.029 0.000 0.885 143 Q CB -0.085 28.673 28.738 0.032 0.000 0.963 143 Q HN 0.677 nan 8.270 nan 0.000 0.471 144 L N -0.427 120.830 121.223 0.056 0.000 2.179 144 L HA -0.099 4.245 4.340 0.006 0.000 0.208 144 L C 1.850 178.757 176.870 0.061 0.000 1.096 144 L CA 0.510 55.408 54.840 0.096 0.000 0.779 144 L CB 0.181 42.294 42.059 0.091 0.000 0.922 144 L HN 0.141 nan 8.230 nan 0.000 0.443 145 V N -1.111 118.814 119.914 0.018 0.000 2.599 145 V HA -0.192 3.932 4.120 0.006 0.000 0.245 145 V C 2.035 178.097 176.094 -0.053 0.000 1.046 145 V CA 1.500 63.789 62.300 -0.019 0.000 1.065 145 V CB -0.331 31.486 31.823 -0.010 0.000 0.703 145 V HN 0.419 nan 8.190 nan 0.000 0.464 146 D N 0.284 120.665 120.400 -0.031 0.000 2.092 146 D HA -0.210 4.434 4.640 0.006 0.000 0.193 146 D C 2.168 178.425 176.300 -0.071 0.000 0.994 146 D CA 1.707 55.684 54.000 -0.039 0.000 0.828 146 D CB -0.123 40.668 40.800 -0.015 0.000 0.963 146 D HN 0.122 nan 8.370 nan 0.000 0.450 147 M N 0.298 119.862 119.600 -0.060 0.000 2.086 147 M HA -0.135 4.349 4.480 0.006 0.000 0.261 147 M C 2.228 178.319 176.300 -0.348 0.000 1.067 147 M CA 1.190 56.433 55.300 -0.094 0.000 1.116 147 M CB -0.966 31.674 32.600 0.067 0.000 1.348 147 M HN 0.132 nan 8.290 nan 0.000 0.407 148 K N -0.043 120.058 120.400 -0.497 0.000 2.286 148 K HA -0.193 4.130 4.320 0.006 0.000 0.203 148 K C 1.970 178.326 176.600 -0.406 0.000 1.045 148 K CA 1.341 57.175 56.287 -0.754 0.000 0.935 148 K CB 0.139 32.399 32.500 -0.401 0.000 0.737 148 K HN 0.309 nan 8.250 nan 0.000 0.460 149 R N -0.257 120.100 120.500 -0.239 0.000 2.064 149 R HA -0.017 4.326 4.340 0.006 0.000 0.221 149 R C 2.293 178.521 176.300 -0.121 0.000 1.136 149 R CA 0.679 56.692 56.100 -0.145 0.000 0.980 149 R CB -0.386 29.859 30.300 -0.092 0.000 0.876 149 R HN 0.104 nan 8.270 nan 0.000 0.437 150 L N 1.942 123.100 121.223 -0.109 0.000 2.129 150 L HA -0.200 4.144 4.340 0.006 0.000 0.212 150 L C 2.048 178.877 176.870 -0.069 0.000 1.087 150 L CA 1.856 56.655 54.840 -0.068 0.000 0.757 150 L CB -0.354 41.677 42.059 -0.046 0.000 0.896 150 L HN 0.091 nan 8.230 nan 0.000 0.434 151 E N -1.220 118.907 120.200 -0.122 0.000 2.150 151 E HA -0.143 4.210 4.350 0.006 0.000 0.193 151 E C 1.949 178.510 176.600 -0.064 0.000 0.985 151 E CA 1.477 57.824 56.400 -0.089 0.000 0.814 151 E CB -0.062 29.527 29.700 -0.184 0.000 0.752 151 E HN 0.395 nan 8.360 nan 0.000 0.466 152 V N 0.400 120.261 119.914 -0.088 0.000 2.446 152 V HA -0.119 4.004 4.120 0.006 0.000 0.244 152 V C 2.018 178.089 176.094 -0.037 0.000 1.039 152 V CA 1.639 63.906 62.300 -0.055 0.000 1.045 152 V CB -0.640 31.145 31.823 -0.064 0.000 0.681 152 V HN 0.292 nan 8.190 nan 0.000 0.459 153 D N 0.803 121.178 120.400 -0.041 0.000 2.106 153 D HA -0.202 4.441 4.640 0.006 0.000 0.191 153 D C 1.971 178.260 176.300 -0.019 0.000 0.997 153 D CA 1.853 55.836 54.000 -0.028 0.000 0.834 153 D CB -0.215 40.567 40.800 -0.029 0.000 0.956 153 D HN 0.398 nan 8.370 nan 0.000 0.448 154 I N 0.087 120.647 120.570 -0.017 0.000 2.264 154 I HA -0.235 3.939 4.170 0.006 0.000 0.248 154 I C 2.035 178.150 176.117 -0.004 0.000 1.111 154 I CA 1.459 62.755 61.300 -0.007 0.000 1.382 154 I CB -0.418 37.581 38.000 -0.002 0.000 1.060 154 I HN 0.128 nan 8.210 nan 0.000 0.418 155 D N 1.284 121.681 120.400 -0.005 0.000 2.117 155 D HA -0.165 4.479 4.640 0.006 0.000 0.197 155 D C 2.129 178.428 176.300 -0.002 0.000 0.987 155 D CA 1.402 55.401 54.000 -0.000 0.000 0.829 155 D CB 0.027 40.827 40.800 0.001 0.000 0.961 155 D HN 0.293 nan 8.370 nan 0.000 0.460 156 I N -0.015 120.551 120.570 -0.006 0.000 2.193 156 I HA -0.185 3.988 4.170 0.006 0.000 0.240 156 I C 2.339 178.454 176.117 -0.004 0.000 1.084 156 I CA 0.685 61.981 61.300 -0.006 0.000 1.365 156 I CB -0.173 37.822 38.000 -0.009 0.000 1.064 156 I HN -0.052 nan 8.210 nan 0.000 0.410 157 K N 0.865 121.262 120.400 -0.005 0.000 2.063 157 K HA -0.134 4.190 4.320 0.006 0.000 0.208 157 K C 2.025 178.624 176.600 -0.002 0.000 1.048 157 K CA 1.579 57.864 56.287 -0.004 0.000 0.928 157 K CB -0.509 31.988 32.500 -0.004 0.000 0.713 157 K HN 0.386 nan 8.250 nan 0.000 0.442 158 I N 0.376 120.946 120.570 -0.000 0.000 2.252 158 I HA -0.235 3.938 4.170 0.006 0.000 0.245 158 I C 2.756 178.874 176.117 0.001 0.000 1.102 158 I CA 0.921 62.221 61.300 0.001 0.000 1.385 158 I CB -0.213 37.789 38.000 0.003 0.000 1.064 158 I HN 0.175 nan 8.210 nan 0.000 0.414 159 R N 1.058 121.559 120.500 0.001 0.000 2.120 159 R HA -0.159 4.185 4.340 0.006 0.000 0.234 159 R C 2.289 178.589 176.300 0.000 0.000 1.123 159 R CA 1.717 57.818 56.100 0.001 0.000 0.975 159 R CB -0.131 30.169 30.300 0.001 0.000 0.866 159 R HN 0.403 nan 8.270 nan 0.000 0.446 160 S N -1.295 114.404 115.700 -0.001 0.000 2.603 160 S HA -0.056 4.418 4.470 0.006 0.000 0.229 160 S C 1.539 176.139 174.600 -0.000 0.000 0.972 160 S CA 0.516 58.715 58.200 -0.001 0.000 0.935 160 S CB -0.272 62.926 63.200 -0.002 0.000 0.769 160 S HN 0.424 nan 8.310 nan 0.000 0.536 161 C N 0.787 120.087 119.300 0.000 0.000 2.780 161 C HA 0.387 4.851 4.460 0.006 0.000 0.267 161 C C 2.550 177.540 174.990 0.001 0.000 1.266 161 C CA -0.254 58.765 59.018 0.000 0.000 1.709 161 C CB -1.244 26.497 27.740 0.001 0.000 1.975 161 C HN 0.727 nan 8.230 nan 0.000 0.582 162 R N 1.443 121.943 120.500 0.001 0.000 2.152 162 R HA -0.092 4.252 4.340 0.006 0.000 0.232 162 R C 1.871 178.171 176.300 0.001 0.000 1.117 162 R CA 1.718 57.819 56.100 0.001 0.000 0.981 162 R CB -0.343 29.958 30.300 0.001 0.000 0.870 162 R HN 0.531 nan 8.270 nan 0.000 0.451 163 G N -1.750 107.050 108.800 0.000 0.000 3.141 163 G HA2 0.034 3.998 3.960 0.006 0.000 0.218 163 G HA3 0.034 3.998 3.960 0.006 0.000 0.218 163 G C 0.571 175.471 174.900 0.000 0.000 1.170 163 G CA -0.034 45.066 45.100 0.000 0.000 0.769 163 G HN 0.256 nan 8.290 nan 0.000 0.546 164 S N -1.089 114.611 115.700 0.000 0.000 3.039 164 S HA 0.122 4.596 4.470 0.006 0.000 0.251 164 S C 0.921 175.521 174.600 0.000 0.000 1.064 164 S CA -0.031 58.169 58.200 0.000 0.000 0.822 164 S CB 0.247 63.447 63.200 0.000 0.000 0.802 164 S HN 0.352 nan 8.310 nan 0.000 0.519 165 C N 3.087 122.388 119.300 0.001 0.000 2.422 165 C HA 0.432 4.896 4.460 0.006 0.000 0.364 165 C C 2.425 177.415 174.990 0.001 0.000 1.251 165 C CA -0.227 58.791 59.018 0.001 0.000 2.441 165 C CB 0.859 28.600 27.740 0.001 0.000 2.393 165 C HN 0.717 nan 8.230 nan 0.000 0.606 166 S N 1.040 116.740 115.700 0.001 0.000 2.389 166 S HA -0.208 4.265 4.470 0.006 0.000 0.231 166 S C 0.554 175.155 174.600 0.001 0.000 1.052 166 S CA 1.584 59.784 58.200 0.001 0.000 1.053 166 S CB -0.363 62.838 63.200 0.001 0.000 0.886 166 S HN 0.939 nan 8.310 nan 0.000 0.456 167 R N -0.480 120.020 120.500 0.002 0.000 2.728 167 R HA 0.724 5.068 4.340 0.006 0.000 0.274 167 R C -2.047 174.254 176.300 0.002 0.000 1.030 167 R CA -0.669 55.432 56.100 0.002 0.000 0.876 167 R CB 0.905 31.206 30.300 0.002 0.000 1.259 167 R HN 0.190 nan 8.270 nan 0.000 0.468 168 A N 2.081 124.903 122.820 0.002 0.000 2.330 168 A HA 0.399 4.722 4.320 0.006 0.000 0.313 168 A C -0.491 177.096 177.584 0.004 0.000 1.124 168 A CA -0.915 51.124 52.037 0.003 0.000 0.774 168 A CB 1.346 20.348 19.000 0.003 0.000 1.198 168 A HN 0.687 nan 8.150 nan 0.000 0.465 169 L N 3.119 124.345 121.223 0.004 0.000 2.660 169 L HA 0.198 4.542 4.340 0.006 0.000 0.272 169 L C 0.708 177.581 176.870 0.006 0.000 1.194 169 L CA 0.431 55.274 54.840 0.005 0.000 0.945 169 L CB -0.047 42.015 42.059 0.006 0.000 1.212 169 L HN 0.866 nan 8.230 nan 0.000 0.490 170 A N 8.079 130.903 122.820 0.006 0.000 2.450 170 A HA 0.504 4.827 4.320 0.006 0.000 0.255 170 A C 0.349 177.938 177.584 0.008 0.000 1.096 170 A CA -0.267 51.773 52.037 0.006 0.000 0.778 170 A CB 0.242 19.246 19.000 0.005 0.000 1.031 170 A HN 0.920 nan 8.150 nan 0.000 0.494 171 R N 1.440 121.945 120.500 0.009 0.000 2.762 171 R HA 0.692 5.035 4.340 0.006 0.000 0.271 171 R C -1.700 174.608 176.300 0.014 0.000 1.038 171 R CA -0.780 55.328 56.100 0.012 0.000 0.906 171 R CB 1.242 31.551 30.300 0.014 0.000 1.259 171 R HN 0.736 nan 8.270 nan 0.000 0.457 172 E N 0.861 121.072 120.200 0.018 0.000 2.321 172 E HA 0.402 4.755 4.350 0.006 0.000 0.281 172 E C -1.110 175.508 176.600 0.030 0.000 0.910 172 E CA -1.113 55.299 56.400 0.020 0.000 0.770 172 E CB 2.309 32.019 29.700 0.016 0.000 1.225 172 E HN 0.291 nan 8.360 nan 0.000 0.417 173 V N 1.730 121.665 119.914 0.034 0.000 2.834 173 V HA 0.290 4.414 4.120 0.006 0.000 0.301 173 V C -0.330 175.799 176.094 0.059 0.000 1.066 173 V CA -0.150 62.182 62.300 0.053 0.000 1.052 173 V CB 1.348 33.198 31.823 0.044 0.000 1.021 173 V HN 0.876 nan 8.190 nan 0.000 0.480 174 D N 1.895 122.349 120.400 0.090 0.000 2.429 174 D HA 0.289 4.933 4.640 0.006 0.000 0.255 174 D C 0.578 176.961 176.300 0.139 0.000 1.257 174 D CA -0.428 53.620 54.000 0.080 0.000 0.890 174 D CB 0.628 41.455 40.800 0.045 0.000 1.267 174 D HN 0.204 nan 8.370 nan 0.000 0.521 175 L N 2.005 123.311 121.223 0.140 0.000 2.450 175 L HA -0.059 4.285 4.340 0.006 0.000 0.224 175 L C 2.137 179.103 176.870 0.160 0.000 1.149 175 L CA 0.924 55.882 54.840 0.197 0.000 0.816 175 L CB -0.996 41.123 42.059 0.100 0.000 0.932 175 L HN 0.377 nan 8.230 nan 0.000 0.449 176 K N 1.404 121.855 120.400 0.086 0.000 2.034 176 K HA -0.268 4.055 4.320 0.006 0.000 0.214 176 K C 1.816 178.430 176.600 0.023 0.000 1.051 176 K CA 2.122 58.436 56.287 0.045 0.000 0.931 176 K CB -0.409 32.104 32.500 0.021 0.000 0.715 176 K HN 0.240 nan 8.250 nan 0.000 0.446 177 D N -1.382 119.004 120.400 -0.023 0.000 2.149 177 D HA -0.181 4.462 4.640 0.006 0.000 0.198 177 D C 1.567 177.775 176.300 -0.152 0.000 0.990 177 D CA 1.318 55.243 54.000 -0.125 0.000 0.839 177 D CB -0.124 40.534 40.800 -0.237 0.000 0.948 177 D HN 0.386 nan 8.370 nan 0.000 0.460 178 Y N 0.728 121.029 120.300 0.001 0.000 2.220 178 Y HA 0.047 4.596 4.550 -0.001 0.000 0.291 178 Y C 2.453 178.354 175.900 0.001 0.000 1.129 178 Y CA 1.157 59.258 58.100 0.001 0.000 1.161 178 Y CB -0.236 38.225 38.460 0.001 0.000 0.997 178 Y HN 0.055 nan 8.280 nan 0.000 0.522 179 E N -0.105 120.185 120.200 0.151 0.000 2.072 179 E HA -0.192 4.162 4.350 0.006 0.000 0.191 179 E C 1.574 178.203 176.600 0.048 0.000 0.985 179 E CA 1.315 57.765 56.400 0.084 0.000 0.801 179 E CB -0.128 29.611 29.700 0.064 0.000 0.750 179 E HN 0.389 nan 8.360 nan 0.000 0.452 180 D N 0.648 121.065 120.400 0.028 0.000 2.116 180 D HA -0.178 4.465 4.640 0.006 0.000 0.193 180 D C 1.942 178.246 176.300 0.005 0.000 0.998 180 D CA 1.190 55.195 54.000 0.007 0.000 0.836 180 D CB -0.061 40.733 40.800 -0.011 0.000 0.951 180 D HN 0.176 nan 8.370 nan 0.000 0.449 181 Q N -0.226 119.575 119.800 0.001 0.000 2.119 181 Q HA -0.119 4.225 4.340 0.006 0.000 0.201 181 Q C 2.257 178.272 176.000 0.025 0.000 0.972 181 Q CA 0.790 56.595 55.803 0.003 0.000 0.847 181 Q CB -0.065 28.666 28.738 -0.012 0.000 0.903 181 Q HN 0.448 nan 8.270 nan 0.000 0.433 182 Q N 0.861 120.688 119.800 0.045 0.000 2.061 182 Q HA -0.173 4.170 4.340 0.006 0.000 0.204 182 Q C 1.933 177.950 176.000 0.028 0.000 0.984 182 Q CA 1.299 57.128 55.803 0.044 0.000 0.846 182 Q CB -0.026 28.745 28.738 0.056 0.000 0.902 182 Q HN 0.256 nan 8.270 nan 0.000 0.421 183 K N 0.517 120.931 120.400 0.024 0.000 2.148 183 K HA -0.193 4.130 4.320 0.006 0.000 0.204 183 K C 2.109 178.717 176.600 0.012 0.000 1.050 183 K CA 1.085 57.382 56.287 0.017 0.000 0.942 183 K CB -0.069 32.440 32.500 0.014 0.000 0.724 183 K HN 0.224 nan 8.250 nan 0.000 0.446 184 Q N 1.164 120.970 119.800 0.011 0.000 2.119 184 Q HA -0.123 4.221 4.340 0.006 0.000 0.201 184 Q C 2.097 178.102 176.000 0.008 0.000 0.972 184 Q CA 0.936 56.743 55.803 0.007 0.000 0.847 184 Q CB 0.079 28.818 28.738 0.002 0.000 0.903 184 Q HN 0.336 nan 8.270 nan 0.000 0.433 185 L N 0.561 121.792 121.223 0.012 0.000 1.973 185 L HA -0.196 4.148 4.340 0.006 0.000 0.208 185 L C 2.252 179.130 176.870 0.012 0.000 1.073 185 L CA 1.483 56.331 54.840 0.013 0.000 0.746 185 L CB -0.425 41.645 42.059 0.019 0.000 0.891 185 L HN 0.288 nan 8.230 nan 0.000 0.433 186 E N 0.035 120.243 120.200 0.013 0.000 2.169 186 E HA -0.321 4.033 4.350 0.006 0.000 0.202 186 E C 2.017 178.622 176.600 0.009 0.000 1.016 186 E CA 1.477 57.883 56.400 0.011 0.000 0.817 186 E CB -0.398 29.309 29.700 0.012 0.000 0.736 186 E HN 0.626 nan 8.360 nan 0.000 0.462 187 Q N 0.033 119.838 119.800 0.008 0.000 2.030 187 Q HA -0.133 4.210 4.340 0.006 0.000 0.204 187 Q C 2.364 178.368 176.000 0.006 0.000 0.986 187 Q CA 1.679 57.486 55.803 0.006 0.000 0.843 187 Q CB -0.089 28.653 28.738 0.005 0.000 0.904 187 Q HN 0.164 nan 8.270 nan 0.000 0.420 188 V N 0.869 120.787 119.914 0.007 0.000 2.667 188 V HA -0.179 3.944 4.120 0.006 0.000 0.252 188 V C 1.970 178.069 176.094 0.008 0.000 1.065 188 V CA 1.132 63.436 62.300 0.007 0.000 1.083 188 V CB -0.363 31.464 31.823 0.007 0.000 0.692 188 V HN 0.357 nan 8.190 nan 0.000 0.468 189 I N 0.209 120.785 120.570 0.009 0.000 2.916 189 I HA -0.017 4.156 4.170 0.006 0.000 0.267 189 I C 1.303 177.425 176.117 0.007 0.000 1.263 189 I CA 0.453 61.759 61.300 0.009 0.000 1.471 189 I CB -0.379 37.627 38.000 0.010 0.000 1.089 189 I HN 0.309 nan 8.210 nan 0.000 0.468 190 A N 0.000 122.824 122.820 0.007 0.000 0.000 190 A HA 0.000 4.324 4.320 0.006 0.000 0.000 190 A CA 0.000 52.040 52.037 0.005 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