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 1svf_1_A DATA FIRST_RESID 122 DATA SEQUENCE TAAVALVKAN ENAAAILNLK NAIQKTNAAV ADVVQATQSL GTAVQAVQDH DATA SEQUENCE INSVVSPAIT AANY 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 122 T HA 0.000 nan 4.350 nan 0.000 0.228 122 T C 0.000 174.700 174.700 -0.000 0.000 1.109 122 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 122 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 123 A N 0.705 123.525 122.820 -0.000 0.000 1.933 123 A HA 0.325 4.645 4.320 0.000 0.000 0.218 123 A C 2.574 180.158 177.584 -0.000 0.000 1.175 123 A CA 2.477 54.514 52.037 -0.000 0.000 0.628 123 A CB -1.493 17.506 19.000 -0.000 0.000 0.814 123 A HN 1.657 nan 8.150 nan 0.000 0.444 124 A N -0.578 122.242 122.820 -0.000 0.000 1.902 124 A HA -0.011 4.309 4.320 0.000 0.000 0.217 124 A C 2.240 179.824 177.584 -0.000 0.000 1.181 124 A CA 1.851 53.888 52.037 -0.000 0.000 0.623 124 A CB -0.891 18.109 19.000 -0.000 0.000 0.818 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 V N -0.229 119.685 119.914 -0.000 0.000 2.307 125 V HA -0.212 3.908 4.120 0.000 0.000 0.245 125 V C 3.068 179.162 176.094 -0.000 0.000 1.045 125 V CA 1.879 64.179 62.300 -0.000 0.000 1.024 125 V CB -1.261 30.562 31.823 -0.000 0.000 0.651 125 V HN 0.611 nan 8.190 nan 0.000 0.449 126 A N -0.199 122.621 122.820 -0.000 0.000 1.908 126 A HA -0.214 4.106 4.320 0.000 0.000 0.218 126 A C 2.167 179.751 177.584 -0.000 0.000 1.181 126 A CA 2.167 54.204 52.037 -0.000 0.000 0.627 126 A CB -0.583 18.417 19.000 -0.000 0.000 0.818 126 A HN 0.445 nan 8.150 nan 0.000 0.445 127 L N -0.235 120.988 121.223 -0.000 0.000 2.056 127 L HA -0.071 4.269 4.340 0.000 0.000 0.207 127 L C 2.401 179.271 176.870 -0.000 0.000 1.078 127 L CA 1.754 56.594 54.840 -0.000 0.000 0.749 127 L CB -0.541 41.518 42.059 -0.000 0.000 0.901 127 L HN 0.146 nan 8.230 nan 0.000 0.433 128 V N -0.168 119.746 119.914 -0.000 0.000 2.343 128 V HA -0.309 3.811 4.120 0.000 0.000 0.247 128 V C 2.612 178.706 176.094 -0.000 0.000 1.051 128 V CA 1.979 64.279 62.300 -0.000 0.000 1.036 128 V CB -0.645 31.178 31.823 -0.000 0.000 0.654 128 V HN 0.456 nan 8.190 nan 0.000 0.451 129 K N 0.038 120.438 120.400 -0.000 0.000 2.057 129 K HA -0.137 4.183 4.320 0.000 0.000 0.207 129 K C 2.305 178.905 176.600 -0.000 0.000 1.049 129 K CA 1.454 57.741 56.287 -0.000 0.000 0.931 129 K CB -0.403 32.097 32.500 -0.000 0.000 0.714 129 K HN 0.481 nan 8.250 nan 0.000 0.440 130 A N 2.085 124.905 122.820 -0.000 0.000 1.902 130 A HA -0.187 4.133 4.320 0.000 0.000 0.217 130 A C 1.798 179.382 177.584 -0.000 0.000 1.181 130 A CA 1.586 53.623 52.037 -0.000 0.000 0.623 130 A CB -0.405 18.595 19.000 -0.000 0.000 0.818 130 A HN 0.246 nan 8.150 nan 0.000 0.443 131 N N 0.019 118.719 118.700 -0.000 0.000 2.188 131 N HA -0.114 4.626 4.740 0.000 0.000 0.184 131 N C 1.629 177.139 175.510 -0.000 0.000 1.018 131 N CA 1.506 54.556 53.050 -0.000 0.000 0.858 131 N CB -0.415 38.072 38.487 -0.000 0.000 0.989 131 N HN 0.677 nan 8.380 nan 0.000 0.426 132 E N 0.704 120.904 120.200 -0.000 0.000 2.077 132 E HA -0.087 4.263 4.350 0.000 0.000 0.193 132 E C 1.349 177.949 176.600 -0.000 0.000 0.989 132 E CA 0.765 57.165 56.400 -0.000 0.000 0.800 132 E CB -0.070 29.630 29.700 -0.000 0.000 0.746 132 E HN 0.322 nan 8.360 nan 0.000 0.452 133 N N 0.877 119.577 118.700 -0.000 0.000 2.188 133 N HA -0.113 4.627 4.740 0.000 0.000 0.184 133 N C 1.698 177.208 175.510 -0.000 0.000 1.018 133 N CA 1.257 54.307 53.050 -0.000 0.000 0.858 133 N CB -0.366 38.121 38.487 -0.000 0.000 0.989 133 N HN 0.141 nan 8.380 nan 0.000 0.426 134 A N 0.915 123.735 122.820 -0.000 0.000 1.902 134 A HA 0.032 4.352 4.320 0.000 0.000 0.217 134 A C 2.344 179.928 177.584 -0.000 0.000 1.181 134 A CA 1.891 53.928 52.037 -0.000 0.000 0.623 134 A CB -0.810 18.190 19.000 -0.000 0.000 0.818 134 A HN 0.309 nan 8.150 nan 0.000 0.443 135 A N -0.202 122.618 122.820 -0.000 0.000 1.898 135 A HA 0.192 4.512 4.320 0.000 0.000 0.216 135 A C 2.484 180.068 177.584 -0.000 0.000 1.181 135 A CA 1.974 54.011 52.037 -0.000 0.000 0.620 135 A CB -0.940 18.060 19.000 -0.000 0.000 0.819 135 A HN 1.025 nan 8.150 nan 0.000 0.442 136 A N -0.098 122.722 122.820 -0.000 0.000 1.898 136 A HA -0.057 4.263 4.320 0.000 0.000 0.216 136 A C 2.097 179.681 177.584 -0.000 0.000 1.181 136 A CA 1.435 53.472 52.037 -0.000 0.000 0.620 136 A CB -0.582 18.418 19.000 -0.000 0.000 0.819 136 A HN 0.485 nan 8.150 nan 0.000 0.442 137 I N -0.299 120.271 120.570 -0.000 0.000 2.286 137 I HA -0.267 3.903 4.170 0.000 0.000 0.248 137 I C 2.306 178.423 176.117 -0.000 0.000 1.115 137 I CA 1.096 62.396 61.300 -0.000 0.000 1.392 137 I CB -0.243 37.757 38.000 -0.000 0.000 1.065 137 I HN 0.307 nan 8.210 nan 0.000 0.418 138 L N 0.209 121.432 121.223 -0.000 0.000 2.093 138 L HA -0.197 4.143 4.340 0.000 0.000 0.208 138 L C 2.230 179.100 176.870 -0.000 0.000 1.085 138 L CA 1.067 55.907 54.840 -0.000 0.000 0.755 138 L CB -0.653 41.406 42.059 -0.000 0.000 0.904 138 L HN 0.339 nan 8.230 nan 0.000 0.435 139 N N 0.086 118.786 118.700 -0.000 0.000 2.216 139 N HA -0.097 4.643 4.740 0.000 0.000 0.183 139 N C 1.966 177.476 175.510 -0.000 0.000 1.017 139 N CA 1.079 54.129 53.050 -0.000 0.000 0.861 139 N CB -0.098 38.389 38.487 -0.000 0.000 0.986 139 N HN 0.300 nan 8.380 nan 0.000 0.428 140 L N 1.217 122.440 121.223 -0.000 0.000 2.056 140 L HA -0.131 4.209 4.340 0.000 0.000 0.207 140 L C 2.524 179.394 176.870 -0.000 0.000 1.078 140 L CA 1.119 55.959 54.840 -0.000 0.000 0.749 140 L CB -0.318 41.741 42.059 -0.000 0.000 0.901 140 L HN 0.152 nan 8.230 nan 0.000 0.433 141 K N 0.162 120.562 120.400 -0.000 0.000 2.026 141 K HA -0.196 4.124 4.320 0.000 0.000 0.208 141 K C 1.956 178.556 176.600 -0.000 0.000 1.048 141 K CA 1.572 57.859 56.287 -0.000 0.000 0.929 141 K CB -0.013 32.487 32.500 -0.000 0.000 0.713 141 K HN 0.257 nan 8.250 nan 0.000 0.439 142 N N 0.652 119.352 118.700 -0.000 0.000 2.166 142 N HA -0.135 4.605 4.740 0.000 0.000 0.186 142 N C 1.697 177.207 175.510 -0.000 0.000 1.019 142 N CA 1.292 54.342 53.050 -0.000 0.000 0.856 142 N CB -0.285 38.202 38.487 -0.000 0.000 0.993 142 N HN 0.337 nan 8.380 nan 0.000 0.426 143 A N 1.432 124.252 122.820 -0.000 0.000 1.877 143 A HA -0.076 4.244 4.320 0.000 0.000 0.216 143 A C 2.310 179.894 177.584 -0.000 0.000 1.186 143 A CA 0.978 53.014 52.037 -0.000 0.000 0.620 143 A CB -0.693 18.306 19.000 -0.000 0.000 0.822 143 A HN 0.217 nan 8.150 nan 0.000 0.443 144 I N -0.590 119.980 120.570 -0.000 0.000 2.286 144 I HA -0.311 3.859 4.170 0.000 0.000 0.248 144 I C 2.756 178.873 176.117 -0.000 0.000 1.115 144 I CA 1.434 62.734 61.300 -0.000 0.000 1.392 144 I CB -0.493 37.507 38.000 -0.000 0.000 1.065 144 I HN 0.441 nan 8.210 nan 0.000 0.418 145 Q N 0.632 120.432 119.800 -0.000 0.000 2.084 145 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 145 Q C 2.228 178.228 176.000 -0.000 0.000 0.978 145 Q CA 1.254 57.057 55.803 -0.000 0.000 0.844 145 Q CB -0.007 28.730 28.738 -0.000 0.000 0.898 145 Q HN 0.336 nan 8.270 nan 0.000 0.426 146 K N -0.163 120.237 120.400 -0.000 0.000 2.097 146 K HA -0.049 4.271 4.320 0.000 0.000 0.205 146 K C 2.114 178.714 176.600 -0.000 0.000 1.050 146 K CA 1.241 57.528 56.287 -0.000 0.000 0.938 146 K CB -0.481 32.019 32.500 -0.000 0.000 0.718 146 K HN 0.198 nan 8.250 nan 0.000 0.442 147 T N 2.032 116.586 114.554 -0.000 0.000 2.746 147 T HA -0.092 4.258 4.350 0.000 0.000 0.267 147 T C 1.608 176.308 174.700 -0.000 0.000 1.039 147 T CA 1.310 63.410 62.100 -0.000 0.000 1.142 147 T CB -0.189 68.679 68.868 -0.000 0.000 0.866 147 T HN 0.172 nan 8.240 nan 0.000 0.444 148 N N 1.482 120.181 118.700 -0.000 0.000 2.166 148 N HA 0.003 4.743 4.740 0.000 0.000 0.186 148 N C 2.046 177.556 175.510 -0.000 0.000 1.019 148 N CA 1.264 54.313 53.050 -0.000 0.000 0.856 148 N CB -0.600 37.887 38.487 -0.000 0.000 0.993 148 N HN 0.437 nan 8.380 nan 0.000 0.426 149 A N 0.727 123.547 122.820 -0.000 0.000 1.933 149 A HA 0.048 4.368 4.320 0.000 0.000 0.218 149 A C 2.330 179.914 177.584 -0.000 0.000 1.175 149 A CA 1.819 53.856 52.037 -0.000 0.000 0.628 149 A CB -0.785 18.214 19.000 -0.000 0.000 0.814 149 A HN 0.308 nan 8.150 nan 0.000 0.444 150 A N -0.506 122.314 122.820 -0.000 0.000 1.902 150 A HA 0.006 4.326 4.320 0.000 0.000 0.217 150 A C 2.210 179.794 177.584 -0.000 0.000 1.181 150 A CA 1.765 53.802 52.037 -0.000 0.000 0.623 150 A CB -0.907 18.093 19.000 -0.000 0.000 0.818 150 A HN 0.394 nan 8.150 nan 0.000 0.443 151 V N -0.075 119.839 119.914 -0.000 0.000 2.343 151 V HA -0.241 3.879 4.120 0.000 0.000 0.247 151 V C 3.037 179.130 176.094 -0.000 0.000 1.051 151 V CA 1.860 64.160 62.300 -0.000 0.000 1.036 151 V CB -1.272 30.551 31.823 -0.000 0.000 0.654 151 V HN 0.608 nan 8.190 nan 0.000 0.451 152 A N -0.191 122.629 122.820 -0.000 0.000 1.933 152 A HA -0.257 4.063 4.320 0.000 0.000 0.218 152 A C 2.019 179.603 177.584 -0.000 0.000 1.175 152 A CA 1.992 54.029 52.037 -0.000 0.000 0.628 152 A CB -0.571 18.429 19.000 -0.000 0.000 0.814 152 A HN 0.543 nan 8.150 nan 0.000 0.444 153 D N -0.260 120.140 120.400 -0.000 0.000 2.117 153 D HA -0.096 4.544 4.640 0.000 0.000 0.197 153 D C 2.077 178.376 176.300 -0.001 0.000 0.987 153 D CA 1.470 55.470 54.000 -0.001 0.000 0.829 153 D CB -0.305 40.495 40.800 -0.001 0.000 0.961 153 D HN 0.245 nan 8.370 nan 0.000 0.460 154 V N 0.812 120.725 119.914 -0.001 0.000 2.427 154 V HA -0.179 3.941 4.120 0.000 0.000 0.248 154 V C 2.683 178.777 176.094 -0.000 0.000 1.051 154 V CA 0.844 63.144 62.300 -0.001 0.000 1.048 154 V CB -0.370 31.453 31.823 -0.000 0.000 0.666 154 V HN 0.041 nan 8.190 nan 0.000 0.456 155 V N -0.295 119.619 119.914 -0.000 0.000 2.343 155 V HA -0.330 3.790 4.120 0.000 0.000 0.247 155 V C 2.498 178.592 176.094 -0.000 0.000 1.051 155 V CA 2.099 64.399 62.300 -0.000 0.000 1.036 155 V CB -0.685 31.138 31.823 0.000 0.000 0.654 155 V HN 0.593 nan 8.190 nan 0.000 0.451 156 Q N -0.438 119.361 119.800 -0.000 0.000 2.084 156 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 156 Q C 2.434 178.433 176.000 -0.001 0.000 0.978 156 Q CA 1.708 57.510 55.803 -0.001 0.000 0.844 156 Q CB -0.387 28.351 28.738 -0.001 0.000 0.898 156 Q HN 0.687 nan 8.270 nan 0.000 0.426 157 A N 0.576 123.396 122.820 -0.001 0.000 1.902 157 A HA -0.176 4.144 4.320 0.000 0.000 0.217 157 A C 2.249 179.833 177.584 -0.001 0.000 1.181 157 A CA 1.870 53.906 52.037 -0.001 0.000 0.623 157 A CB -0.863 18.136 19.000 -0.001 0.000 0.818 157 A HN 0.319 nan 8.150 nan 0.000 0.443 158 T N -0.353 114.200 114.554 -0.001 0.000 2.746 158 T HA -0.200 4.150 4.350 0.000 0.000 0.267 158 T C 2.075 176.775 174.700 -0.000 0.000 1.039 158 T CA 1.650 63.750 62.100 -0.000 0.000 1.142 158 T CB -0.263 68.605 68.868 0.000 0.000 0.866 158 T HN 0.705 nan 8.240 nan 0.000 0.444 159 Q N 0.822 120.622 119.800 -0.000 0.000 2.084 159 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 159 Q C 2.369 178.369 176.000 -0.000 0.000 0.978 159 Q CA 1.654 57.457 55.803 0.000 0.000 0.844 159 Q CB -0.205 28.533 28.738 0.000 0.000 0.898 159 Q HN 0.383 nan 8.270 nan 0.000 0.426 160 S N 0.716 116.415 115.700 -0.001 0.000 2.368 160 S HA -0.139 4.331 4.470 0.000 0.000 0.225 160 S C 1.738 176.337 174.600 -0.002 0.000 1.030 160 S CA 1.107 59.306 58.200 -0.002 0.000 0.999 160 S CB -0.299 62.900 63.200 -0.002 0.000 0.844 160 S HN 0.376 nan 8.310 nan 0.000 0.459 161 L N 1.910 123.131 121.223 -0.002 0.000 2.093 161 L HA 0.098 4.438 4.340 0.000 0.000 0.208 161 L C 2.267 179.136 176.870 -0.001 0.000 1.085 161 L CA 1.747 56.586 54.840 -0.002 0.000 0.755 161 L CB -1.311 40.747 42.059 -0.002 0.000 0.904 161 L HN 0.312 nan 8.230 nan 0.000 0.435 162 G N -2.029 106.772 108.800 0.000 0.000 2.422 162 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 162 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 162 G C 1.447 176.348 174.900 0.003 0.000 1.146 162 G CA 1.160 46.261 45.100 0.002 0.000 0.769 162 G HN 0.410 nan 8.290 nan 0.000 0.547 163 T N 1.596 116.150 114.554 0.002 0.000 2.746 163 T HA 0.024 4.374 4.350 0.000 0.000 0.267 163 T C 2.819 177.519 174.700 0.001 0.000 1.039 163 T CA 1.451 63.553 62.100 0.002 0.000 1.142 163 T CB -0.328 68.541 68.868 0.001 0.000 0.866 163 T HN 0.367 nan 8.240 nan 0.000 0.444 164 A N 0.951 123.770 122.820 -0.001 0.000 1.902 164 A HA -0.043 4.277 4.320 0.000 0.000 0.217 164 A C 2.564 180.147 177.584 -0.001 0.000 1.181 164 A CA 1.299 53.333 52.037 -0.005 0.000 0.623 164 A CB -0.960 18.035 19.000 -0.008 0.000 0.818 164 A HN 0.362 nan 8.150 nan 0.000 0.443 165 V N 0.080 119.996 119.914 0.002 0.000 2.427 165 V HA -0.286 3.834 4.120 0.000 0.000 0.248 165 V C 2.684 178.785 176.094 0.012 0.000 1.051 165 V CA 2.178 64.482 62.300 0.006 0.000 1.048 165 V CB -0.763 31.063 31.823 0.005 0.000 0.666 165 V HN 0.761 nan 8.190 nan 0.000 0.456 166 Q N 0.042 119.849 119.800 0.011 0.000 2.084 166 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 166 Q C 2.277 178.290 176.000 0.023 0.000 0.978 166 Q CA 1.851 57.663 55.803 0.015 0.000 0.844 166 Q CB -0.226 28.520 28.738 0.012 0.000 0.898 166 Q HN 0.626 nan 8.270 nan 0.000 0.426 167 A N 0.019 122.850 122.820 0.019 0.000 1.933 167 A HA -0.132 4.188 4.320 0.000 0.000 0.218 167 A C 2.190 179.801 177.584 0.045 0.000 1.175 167 A CA 1.484 53.537 52.037 0.026 0.000 0.628 167 A CB -0.647 18.357 19.000 0.006 0.000 0.814 167 A HN 0.303 nan 8.150 nan 0.000 0.444 168 V N 0.028 119.961 119.914 0.031 0.000 2.295 168 V HA -0.314 3.806 4.120 0.000 0.000 0.246 168 V C 2.736 178.875 176.094 0.075 0.000 1.049 168 V CA 2.289 64.618 62.300 0.048 0.000 1.024 168 V CB -0.803 31.034 31.823 0.025 0.000 0.648 168 V HN 0.788 nan 8.190 nan 0.000 0.447 169 Q N -0.127 119.702 119.800 0.049 0.000 2.061 169 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 169 Q C 1.961 177.989 176.000 0.047 0.000 0.984 169 Q CA 2.298 58.125 55.803 0.041 0.000 0.846 169 Q CB -0.210 28.544 28.738 0.026 0.000 0.902 169 Q HN 0.629 nan 8.270 nan 0.000 0.421 170 D N -0.500 119.932 120.400 0.054 0.000 2.144 170 D HA -0.190 4.450 4.640 0.000 0.000 0.199 170 D C 1.804 178.147 176.300 0.071 0.000 0.984 170 D CA 1.134 55.165 54.000 0.052 0.000 0.834 170 D CB -0.493 40.337 40.800 0.050 0.000 0.955 170 D HN 0.441 nan 8.370 nan 0.000 0.465 171 H N 0.442 119.513 119.070 0.003 0.000 2.357 171 H HA -0.012 4.544 4.556 0.000 0.000 0.301 171 H C 2.304 177.633 175.328 0.003 0.000 1.082 171 H CA 0.827 56.876 56.048 0.003 0.000 1.342 171 H CB -0.004 29.759 29.762 0.002 0.000 1.389 171 H HN 0.111 nan 8.280 nan 0.000 0.511 172 I N 1.017 121.611 120.570 0.041 0.000 2.179 172 I HA -0.290 3.880 4.170 0.000 0.000 0.242 172 I C 2.076 178.163 176.117 -0.051 0.000 1.088 172 I CA 1.118 62.408 61.300 -0.016 0.000 1.357 172 I CB -0.243 37.776 38.000 0.030 0.000 1.051 172 I HN 0.264 nan 8.210 nan 0.000 0.409 173 N N 0.248 118.933 118.700 -0.026 0.000 2.250 173 N HA -0.106 4.634 4.740 0.000 0.000 0.181 173 N C 2.002 177.488 175.510 -0.041 0.000 1.017 173 N CA 1.706 54.741 53.050 -0.026 0.000 0.866 173 N CB -0.209 38.274 38.487 -0.007 0.000 0.985 173 N HN 0.380 nan 8.380 nan 0.000 0.429 174 S N -0.991 114.676 115.700 -0.055 0.000 2.470 174 S HA 0.135 4.605 4.470 0.000 0.000 0.222 174 S C 1.823 176.366 174.600 -0.095 0.000 1.024 174 S CA 0.222 58.389 58.200 -0.056 0.000 0.931 174 S CB 0.032 63.215 63.200 -0.028 0.000 0.791 174 S HN -0.008 nan 8.310 nan 0.000 0.513 175 V N 0.686 120.484 119.914 -0.193 0.000 2.840 175 V HA 0.154 4.274 4.120 0.000 0.000 0.234 175 V C 2.447 178.411 176.094 -0.216 0.000 1.159 175 V CA 0.707 62.862 62.300 -0.243 0.000 1.194 175 V CB -0.240 31.309 31.823 -0.457 0.000 0.971 175 V HN 0.345 nan 8.190 nan 0.000 0.494 176 V N 0.146 119.895 119.914 -0.275 0.000 2.237 176 V HA -0.266 3.854 4.120 0.000 0.000 0.245 176 V C 2.720 178.767 176.094 -0.079 0.000 1.046 176 V CA 2.679 64.891 62.300 -0.148 0.000 1.007 176 V CB -0.709 31.049 31.823 -0.108 0.000 0.638 176 V HN 0.584 nan 8.190 nan 0.000 0.445 177 S N 0.219 115.879 115.700 -0.067 0.000 2.353 177 S HA -0.137 4.333 4.470 0.000 0.000 0.222 177 S C 0.138 174.722 174.600 -0.027 0.000 1.035 177 S CA 2.229 60.407 58.200 -0.037 0.000 1.025 177 S CB -1.281 61.903 63.200 -0.027 0.000 0.902 177 S HN 0.482 nan 8.310 nan 0.000 0.440 178 P HA 0.034 nan 4.420 nan 0.000 0.216 178 P C 1.414 178.711 177.300 -0.005 0.000 1.150 178 P CA 1.504 64.598 63.100 -0.010 0.000 0.837 178 P CB -0.221 31.469 31.700 -0.017 0.000 0.786 179 A N -0.905 121.900 122.820 -0.024 0.000 1.969 179 A HA -0.139 4.181 4.320 0.000 0.000 0.218 179 A C 2.152 179.725 177.584 -0.018 0.000 1.169 179 A CA 1.190 53.216 52.037 -0.018 0.000 0.635 179 A CB -1.469 17.513 19.000 -0.030 0.000 0.810 179 A HN 0.113 nan 8.150 nan 0.000 0.445 180 I N -0.686 119.869 120.570 -0.025 0.000 2.202 180 I HA -0.201 3.969 4.170 0.000 0.000 0.242 180 I C 2.568 178.658 176.117 -0.045 0.000 1.091 180 I CA 1.700 62.980 61.300 -0.033 0.000 1.368 180 I CB -0.750 37.232 38.000 -0.031 0.000 1.058 180 I HN 0.218 nan 8.210 nan 0.000 0.410 181 T N 0.939 115.481 114.554 -0.021 0.000 2.720 181 T HA -0.176 4.174 4.350 0.000 0.000 0.268 181 T C 2.042 176.737 174.700 -0.007 0.000 1.037 181 T CA 1.538 63.633 62.100 -0.008 0.000 1.144 181 T CB -0.328 68.576 68.868 0.060 0.000 0.864 181 T HN 0.482 nan 8.240 nan 0.000 0.444 182 A N 1.327 124.176 122.820 0.047 0.000 1.972 182 A HA 0.172 4.492 4.320 0.000 0.000 0.219 182 A C 2.519 180.111 177.584 0.013 0.000 1.169 182 A CA 1.630 53.724 52.037 0.096 0.000 0.635 182 A CB -0.884 18.157 19.000 0.068 0.000 0.810 182 A HN 0.511 nan 8.150 nan 0.000 0.446 183 A N -0.214 122.576 122.820 -0.049 0.000 2.216 183 A HA -0.093 4.227 4.320 0.000 0.000 0.214 183 A C 1.681 179.178 177.584 -0.146 0.000 1.160 183 A CA 1.146 53.141 52.037 -0.070 0.000 0.725 183 A CB -0.507 18.459 19.000 -0.058 0.000 0.784 183 A HN 0.602 nan 8.150 nan 0.000 0.472 184 N N -1.387 117.125 118.700 -0.312 0.000 2.422 184 N HA 0.064 4.804 4.740 0.000 0.000 0.181 184 N C -0.511 174.638 175.510 -0.600 0.000 1.080 184 N CA 0.580 53.313 53.050 -0.529 0.000 0.893 184 N CB 0.168 38.155 38.487 -0.834 0.000 0.973 184 N HN 0.541 nan 8.380 nan 0.000 0.456 185 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 185 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 185 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 185 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758