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 1ypo_1_A DATA FIRST_RESID 142 DATA SEQUENCE APcPQDWIWH GENcYLFSSG SFNWEKSQEK cLSLDAKLLK INSTADLDFI DATA SEQUENCE QQAISYSSFP FWMGLSRRNP SYPWLWEDGS PLMPHLFRVR GAVSQTYPSG DATA SEQUENCE TcAYIQRGAV YAENcILAAF SIcQKKANLR 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 142 A HA 0.000 nan 4.320 nan 0.000 0.244 142 A C 0.000 177.416 177.584 -0.280 0.000 1.274 142 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 142 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 143 P HA 0.074 nan 4.420 nan 0.000 0.213 143 P C 0.455 177.539 177.300 -0.360 0.000 1.170 143 P CA 0.999 63.761 63.100 -0.562 0.000 0.889 143 P CB 0.172 31.093 31.700 -1.298 0.000 0.782 144 c N -1.934 116.499 118.600 -0.279 0.000 2.668 144 c HA 0.599 5.169 4.570 0.001 0.000 0.355 144 c C -2.106 171.880 174.090 -0.173 0.000 1.277 144 c CA -1.427 54.790 56.329 -0.186 0.000 1.787 144 c CB 0.685 43.212 42.510 0.029 0.000 2.233 144 c HN 0.126 nan 8.230 nan 0.000 0.495 145 P HA 0.268 nan 4.420 nan 0.000 0.279 145 P C -1.063 176.285 177.300 0.081 0.000 1.282 145 P CA -0.368 62.624 63.100 -0.180 0.000 0.788 145 P CB 0.307 31.758 31.700 -0.414 0.000 1.139 146 Q N 0.542 120.432 119.800 0.149 0.000 2.293 146 Q HA 0.149 4.489 4.340 0.001 0.000 0.251 146 Q C -0.266 175.931 176.000 0.327 0.000 0.930 146 Q CA 0.064 55.984 55.803 0.194 0.000 0.893 146 Q CB 0.521 29.331 28.738 0.119 0.000 1.215 146 Q HN 0.426 nan 8.270 nan 0.000 0.425 147 D N -0.349 120.204 120.400 0.256 0.000 2.553 147 D HA -0.150 4.491 4.640 0.001 0.000 0.178 147 D C -0.640 175.773 176.300 0.189 0.000 0.951 147 D CA 0.976 55.085 54.000 0.183 0.000 1.015 147 D CB -0.878 40.003 40.800 0.134 0.000 1.069 147 D HN 0.446 nan 8.370 nan 0.000 0.463 148 W N 0.905 122.274 121.300 0.116 0.000 2.030 148 W HA 0.655 5.316 4.660 0.001 0.000 0.412 148 W C 0.880 177.522 176.519 0.206 0.000 1.715 148 W CA -0.310 57.142 57.345 0.178 0.000 1.895 148 W CB 0.301 29.867 29.460 0.177 0.000 1.381 148 W HN -0.225 nan 8.180 nan 0.000 0.717 149 I N 1.273 122.185 120.570 0.569 0.000 2.447 149 I HA 0.121 4.292 4.170 0.001 0.000 0.287 149 I C -1.195 175.290 176.117 0.614 0.000 1.023 149 I CA -0.845 60.750 61.300 0.491 0.000 1.083 149 I CB 1.058 39.334 38.000 0.460 0.000 1.245 149 I HN 0.296 nan 8.210 nan 0.000 0.434 150 W N 8.152 129.635 121.300 0.305 0.000 2.387 150 W HA 0.378 5.038 4.660 0.001 0.000 0.310 150 W C -0.848 175.806 176.519 0.226 0.000 1.181 150 W CA -0.239 57.250 57.345 0.240 0.000 1.333 150 W CB 0.159 29.697 29.460 0.130 0.000 1.286 150 W HN 0.460 nan 8.180 nan 0.000 0.455 151 H N 5.021 124.005 119.070 -0.143 0.000 2.600 151 H HA 0.536 5.093 4.556 0.001 0.000 0.357 151 H C 1.004 176.121 175.328 -0.351 0.000 1.106 151 H CA 0.254 55.988 56.048 -0.522 0.000 1.193 151 H CB 1.605 30.843 29.762 -0.874 0.000 1.594 151 H HN 0.785 nan 8.280 nan 0.000 0.526 152 G N 3.841 112.090 108.800 -0.918 0.000 2.685 152 G HA2 -0.389 3.571 3.960 0.001 0.000 0.329 152 G HA3 -0.389 3.571 3.960 0.001 0.000 0.329 152 G C 0.680 175.523 174.900 -0.095 0.000 1.271 152 G CA 1.024 45.816 45.100 -0.513 0.000 1.003 152 G HN 0.727 nan 8.290 nan 0.000 0.549 153 E N 1.383 121.583 120.200 0.001 0.000 2.481 153 E HA 0.177 4.527 4.350 0.001 0.000 0.198 153 E C 0.459 177.132 176.600 0.121 0.000 1.027 153 E CA -0.234 56.229 56.400 0.105 0.000 0.900 153 E CB 0.246 29.974 29.700 0.046 0.000 0.993 153 E HN 0.351 nan 8.360 nan 0.000 0.482 154 N N 0.063 118.846 118.700 0.139 0.000 2.531 154 N HA 0.375 5.116 4.740 0.001 0.000 0.290 154 N C -1.008 174.596 175.510 0.156 0.000 1.257 154 N CA -0.460 52.624 53.050 0.057 0.000 0.863 154 N CB 1.779 40.202 38.487 -0.107 0.000 1.320 154 N HN -0.072 nan 8.380 nan 0.000 0.538 155 c N 0.985 119.576 118.600 -0.017 0.000 2.507 155 c HA 0.586 5.157 4.570 0.001 0.000 0.319 155 c C -1.010 173.195 174.090 0.191 0.000 1.208 155 c CA -0.694 55.777 56.329 0.235 0.000 1.619 155 c CB -0.368 42.206 42.510 0.107 0.000 2.230 155 c HN 0.586 nan 8.230 nan 0.000 0.492 156 Y N 2.124 122.836 120.300 0.685 0.000 2.391 156 Y HA 0.703 5.254 4.550 0.001 0.000 0.341 156 Y C -0.190 175.940 175.900 0.382 0.000 0.965 156 Y CA -0.767 57.675 58.100 0.569 0.000 1.067 156 Y CB 1.312 40.097 38.460 0.542 0.000 1.199 156 Y HN 0.529 nan 8.280 nan 0.000 0.450 157 L N 3.118 124.370 121.223 0.049 0.000 2.333 157 L HA 0.705 5.046 4.340 0.001 0.000 0.269 157 L C -1.857 175.074 176.870 0.103 0.000 1.010 157 L CA -0.895 53.706 54.840 -0.399 0.000 0.818 157 L CB 1.081 42.157 42.059 -1.637 0.000 1.306 157 L HN 0.373 nan 8.230 nan 0.000 0.430 158 F N 2.508 122.340 119.950 -0.198 0.000 2.361 158 F HA 0.442 4.970 4.527 0.001 0.000 0.364 158 F C 0.883 176.702 175.800 0.031 0.000 1.117 158 F CA -0.410 57.574 58.000 -0.026 0.000 1.071 158 F CB 1.367 40.352 39.000 -0.025 0.000 1.188 158 F HN 0.542 nan 8.300 nan 0.000 0.464 159 S N 1.652 117.482 115.700 0.216 0.000 2.536 159 S HA -0.034 4.436 4.470 0.001 0.000 0.290 159 S C 1.217 175.995 174.600 0.297 0.000 1.302 159 S CA 0.388 58.718 58.200 0.215 0.000 1.037 159 S CB 0.496 63.831 63.200 0.224 0.000 0.804 159 S HN 0.726 nan 8.310 nan 0.000 0.506 160 S N 2.723 118.534 115.700 0.186 0.000 2.444 160 S HA 0.281 4.752 4.470 0.001 0.000 0.223 160 S C 1.020 175.657 174.600 0.061 0.000 1.054 160 S CA 0.166 58.466 58.200 0.168 0.000 0.947 160 S CB -0.437 62.825 63.200 0.103 0.000 0.850 160 S HN 0.909 nan 8.310 nan 0.000 0.527 161 G N 0.934 109.697 108.800 -0.061 0.000 2.528 161 G HA2 0.473 4.433 3.960 0.001 0.000 0.289 161 G HA3 0.473 4.433 3.960 0.001 0.000 0.289 161 G C -0.736 173.509 174.900 -1.092 0.000 1.192 161 G CA -0.305 44.510 45.100 -0.475 0.000 0.921 161 G HN 0.269 nan 8.290 nan 0.000 0.512 162 S N 0.132 114.862 115.700 -1.618 0.000 2.622 162 S HA 0.697 5.168 4.470 0.001 0.000 0.283 162 S C -0.899 173.021 174.600 -1.133 0.000 1.197 162 S CA -0.820 56.561 58.200 -1.364 0.000 1.146 162 S CB -0.481 61.947 63.200 -1.286 0.000 1.007 162 S HN 0.359 nan 8.310 nan 0.000 0.478 163 F N 2.107 121.976 119.950 -0.136 0.000 2.782 163 F HA 0.553 5.081 4.527 0.001 0.000 0.366 163 F C 0.558 176.440 175.800 0.137 0.000 1.171 163 F CA -1.467 56.523 58.000 -0.018 0.000 1.064 163 F CB 0.530 39.506 39.000 -0.039 0.000 1.449 163 F HN 0.484 nan 8.300 nan 0.000 0.520 164 N N -1.058 117.841 118.700 0.331 0.000 2.381 164 N HA 0.002 4.742 4.740 0.001 0.000 0.254 164 N C 0.321 175.863 175.510 0.053 0.000 1.264 164 N CA -0.622 52.585 53.050 0.262 0.000 0.942 164 N CB 0.290 38.876 38.487 0.164 0.000 1.190 164 N HN 0.795 nan 8.380 nan 0.000 0.495 165 W N 0.029 121.024 121.300 -0.509 0.000 2.304 165 W HA -0.254 4.406 4.660 0.000 0.000 0.315 165 W C 2.112 178.451 176.519 -0.300 0.000 1.233 165 W CA 2.208 59.102 57.345 -0.752 0.000 1.261 165 W CB -0.133 28.781 29.460 -0.909 0.000 1.150 165 W HN 0.800 nan 8.180 nan 0.000 0.494 166 E N -0.159 120.082 120.200 0.067 0.000 2.023 166 E HA -0.275 4.076 4.350 0.001 0.000 0.196 166 E C 2.245 178.777 176.600 -0.113 0.000 1.003 166 E CA 1.723 58.134 56.400 0.018 0.000 0.809 166 E CB -0.187 29.558 29.700 0.074 0.000 0.755 166 E HN 0.063 nan 8.360 nan 0.000 0.449 167 K N 0.296 120.648 120.400 -0.079 0.000 2.057 167 K HA -0.075 4.246 4.320 0.001 0.000 0.207 167 K C 2.324 178.846 176.600 -0.131 0.000 1.049 167 K CA 1.162 57.374 56.287 -0.125 0.000 0.931 167 K CB -0.416 31.997 32.500 -0.145 0.000 0.714 167 K HN 0.049 nan 8.250 nan 0.000 0.440 168 S N 1.617 117.264 115.700 -0.089 0.000 2.399 168 S HA -0.189 4.281 4.470 0.001 0.000 0.231 168 S C 2.005 176.476 174.600 -0.216 0.000 1.022 168 S CA 1.207 59.368 58.200 -0.065 0.000 0.983 168 S CB -0.122 63.065 63.200 -0.023 0.000 0.803 168 S HN 0.412 nan 8.310 nan 0.000 0.480 169 Q N 0.845 120.399 119.800 -0.410 0.000 2.172 169 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 169 Q C 1.659 177.525 176.000 -0.223 0.000 0.964 169 Q CA 1.079 56.604 55.803 -0.464 0.000 0.855 169 Q CB -0.010 28.295 28.738 -0.722 0.000 0.918 169 Q HN 0.615 nan 8.270 nan 0.000 0.444 170 E N 0.036 120.137 120.200 -0.166 0.000 2.158 170 E HA -0.088 4.263 4.350 0.001 0.000 0.191 170 E C 1.895 178.453 176.600 -0.070 0.000 0.982 170 E CA 0.465 56.805 56.400 -0.101 0.000 0.823 170 E CB 0.198 29.839 29.700 -0.098 0.000 0.766 170 E HN 0.244 nan 8.360 nan 0.000 0.468 171 K N 0.338 120.695 120.400 -0.072 0.000 2.148 171 K HA -0.076 4.245 4.320 0.001 0.000 0.204 171 K C 2.072 178.682 176.600 0.016 0.000 1.050 171 K CA 0.795 57.067 56.287 -0.025 0.000 0.942 171 K CB -0.115 32.384 32.500 -0.002 0.000 0.724 171 K HN 0.205 nan 8.250 nan 0.000 0.446 172 c N 0.777 119.378 118.600 0.001 0.000 2.468 172 c HA 0.066 4.637 4.570 0.001 0.000 0.277 172 c C 2.562 176.685 174.090 0.056 0.000 1.400 172 c CA 0.137 56.494 56.329 0.047 0.000 1.770 172 c CB -0.753 41.769 42.510 0.020 0.000 1.905 172 c HN 0.372 nan 8.230 nan 0.000 0.519 173 L N 1.283 122.514 121.223 0.013 0.000 2.095 173 L HA -0.070 4.270 4.340 0.001 0.000 0.204 173 L C 2.676 179.562 176.870 0.027 0.000 1.080 173 L CA 1.704 56.553 54.840 0.014 0.000 0.759 173 L CB -0.505 41.548 42.059 -0.010 0.000 0.914 173 L HN 0.403 nan 8.230 nan 0.000 0.439 174 S N -0.359 115.355 115.700 0.024 0.000 2.500 174 S HA -0.075 4.396 4.470 0.001 0.000 0.239 174 S C 1.374 176.012 174.600 0.064 0.000 0.989 174 S CA 0.671 58.889 58.200 0.030 0.000 0.951 174 S CB -0.342 62.869 63.200 0.017 0.000 0.759 174 S HN 0.414 nan 8.310 nan 0.000 0.523 175 L N 0.908 122.192 121.223 0.102 0.000 3.017 175 L HA 0.330 4.670 4.340 0.001 0.000 0.255 175 L C -0.515 176.429 176.870 0.123 0.000 1.247 175 L CA -0.194 54.746 54.840 0.167 0.000 1.038 175 L CB -0.480 41.775 42.059 0.327 0.000 1.380 175 L HN 0.096 nan 8.230 nan 0.000 0.548 176 D N 0.352 120.789 120.400 0.061 0.000 2.911 176 D HA -0.188 4.453 4.640 0.001 0.000 0.227 176 D C 0.384 176.702 176.300 0.030 0.000 1.164 176 D CA 1.149 55.162 54.000 0.021 0.000 0.782 176 D CB -0.499 40.287 40.800 -0.023 0.000 1.094 176 D HN 0.554 nan 8.370 nan 0.000 0.425 177 A N -0.426 122.442 122.820 0.080 0.000 2.985 177 A HA 0.881 5.201 4.320 0.001 0.000 0.248 177 A C -0.339 177.286 177.584 0.069 0.000 1.195 177 A CA -0.196 51.898 52.037 0.095 0.000 0.798 177 A CB 1.530 20.668 19.000 0.229 0.000 1.376 177 A HN 0.153 nan 8.150 nan 0.000 0.574 178 K N -0.583 119.861 120.400 0.074 0.000 2.555 178 K HA 0.644 4.964 4.320 0.001 0.000 0.279 178 K C -1.587 175.050 176.600 0.062 0.000 0.986 178 K CA -0.774 55.544 56.287 0.051 0.000 0.880 178 K CB 0.880 33.412 32.500 0.054 0.000 1.474 178 K HN 0.491 nan 8.250 nan 0.000 0.433 179 L N 1.814 123.067 121.223 0.050 0.000 2.461 179 L HA 0.115 4.455 4.340 0.001 0.000 0.272 179 L C 0.426 177.388 176.870 0.154 0.000 1.197 179 L CA -0.817 54.078 54.840 0.092 0.000 0.836 179 L CB 0.239 42.335 42.059 0.061 0.000 1.105 179 L HN 0.608 nan 8.230 nan 0.000 0.477 180 L N 3.954 125.289 121.223 0.185 0.000 2.678 180 L HA -0.114 4.227 4.340 0.001 0.000 0.285 180 L C 0.058 176.973 176.870 0.075 0.000 1.233 180 L CA 1.146 56.100 54.840 0.189 0.000 0.920 180 L CB -0.169 42.020 42.059 0.216 0.000 1.176 180 L HN 0.518 nan 8.230 nan 0.000 0.495 181 K N 6.491 126.813 120.400 -0.129 0.000 2.450 181 K HA 0.481 4.801 4.320 0.001 0.000 0.257 181 K C -1.135 175.164 176.600 -0.502 0.000 0.953 181 K CA -0.613 55.234 56.287 -0.732 0.000 0.844 181 K CB 0.776 32.877 32.500 -0.665 0.000 1.103 181 K HN 0.691 nan 8.250 nan 0.000 0.429 182 I N 4.254 124.494 120.570 -0.551 0.000 2.304 182 I HA 0.145 4.315 4.170 0.001 0.000 0.291 182 I C 0.552 176.700 176.117 0.052 0.000 1.018 182 I CA -0.322 60.986 61.300 0.013 0.000 1.260 182 I CB 1.283 39.503 38.000 0.367 0.000 1.390 182 I HN 0.744 nan 8.210 nan 0.000 0.475 183 N N 2.976 121.710 118.700 0.056 0.000 2.282 183 N HA 0.048 4.789 4.740 0.001 0.000 0.185 183 N C -0.021 175.563 175.510 0.123 0.000 1.099 183 N CA -0.076 53.021 53.050 0.078 0.000 0.878 183 N CB 0.547 39.052 38.487 0.029 0.000 0.993 183 N HN 0.743 nan 8.380 nan 0.000 0.481 184 S N -1.924 113.864 115.700 0.146 0.000 2.727 184 S HA 0.158 4.628 4.470 0.001 0.000 0.278 184 S C 0.846 175.544 174.600 0.164 0.000 1.186 184 S CA -0.460 57.822 58.200 0.136 0.000 0.836 184 S CB 0.928 64.187 63.200 0.099 0.000 1.186 184 S HN 0.050 nan 8.310 nan 0.000 0.499 185 T N -1.795 112.841 114.554 0.138 0.000 2.985 185 T HA 0.176 4.526 4.350 0.001 0.000 0.266 185 T C 2.044 176.818 174.700 0.123 0.000 1.076 185 T CA 1.143 63.327 62.100 0.139 0.000 1.135 185 T CB -0.938 67.995 68.868 0.108 0.000 0.890 185 T HN 1.110 nan 8.240 nan 0.000 0.480 186 A N 2.345 125.232 122.820 0.112 0.000 1.940 186 A HA -0.145 4.176 4.320 0.001 0.000 0.219 186 A C 2.122 179.812 177.584 0.175 0.000 1.176 186 A CA 1.952 54.060 52.037 0.119 0.000 0.631 186 A CB -0.876 18.179 19.000 0.092 0.000 0.814 186 A HN 0.506 nan 8.150 nan 0.000 0.446 187 D N -0.535 119.973 120.400 0.180 0.000 2.097 187 D HA -0.109 4.532 4.640 0.001 0.000 0.197 187 D C 1.846 178.250 176.300 0.174 0.000 0.984 187 D CA 1.161 55.295 54.000 0.223 0.000 0.826 187 D CB -0.538 40.382 40.800 0.200 0.000 0.973 187 D HN 0.310 nan 8.370 nan 0.000 0.460 188 L N 1.310 122.617 121.223 0.140 0.000 1.989 188 L HA -0.180 4.161 4.340 0.001 0.000 0.211 188 L C 1.490 178.367 176.870 0.012 0.000 1.071 188 L CA 1.872 56.755 54.840 0.072 0.000 0.749 188 L CB -0.556 41.579 42.059 0.126 0.000 0.890 188 L HN -0.085 nan 8.230 nan 0.000 0.431 189 D N -1.167 119.262 120.400 0.049 0.000 2.149 189 D HA -0.241 4.399 4.640 0.001 0.000 0.198 189 D C 1.964 178.261 176.300 -0.006 0.000 0.990 189 D CA 1.420 55.430 54.000 0.016 0.000 0.839 189 D CB -0.279 40.548 40.800 0.046 0.000 0.948 189 D HN 0.375 nan 8.370 nan 0.000 0.460 190 F N 2.273 122.142 119.950 -0.136 0.000 1.997 190 F HA -0.206 4.322 4.527 0.001 0.000 0.296 190 F C 2.164 177.796 175.800 -0.280 0.000 1.160 190 F CA 1.060 58.889 58.000 -0.285 0.000 1.176 190 F CB -0.696 38.016 39.000 -0.481 0.000 0.964 190 F HN -0.199 nan 8.300 nan 0.000 0.484 191 I N 0.964 121.103 120.570 -0.719 0.000 2.290 191 I HA -0.327 3.844 4.170 0.001 0.000 0.253 191 I C 2.379 178.200 176.117 -0.494 0.000 1.112 191 I CA 1.901 62.749 61.300 -0.753 0.000 1.377 191 I CB -1.613 36.130 38.000 -0.429 0.000 1.060 191 I HN 0.448 nan 8.210 nan 0.000 0.428 192 Q N 1.083 120.689 119.800 -0.324 0.000 2.020 192 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 192 Q C 2.194 178.021 176.000 -0.288 0.000 0.982 192 Q CA 1.830 57.484 55.803 -0.248 0.000 0.838 192 Q CB -0.541 28.105 28.738 -0.155 0.000 0.899 192 Q HN 0.372 nan 8.270 nan 0.000 0.423 193 Q N -0.382 119.247 119.800 -0.284 0.000 2.084 193 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 193 Q C 1.890 177.675 176.000 -0.357 0.000 0.978 193 Q CA 1.768 57.396 55.803 -0.292 0.000 0.844 193 Q CB -0.498 28.131 28.738 -0.181 0.000 0.898 193 Q HN 0.524 nan 8.270 nan 0.000 0.426 194 A N 0.907 123.493 122.820 -0.390 0.000 2.076 194 A HA -0.124 4.197 4.320 0.001 0.000 0.220 194 A C 1.780 179.287 177.584 -0.127 0.000 1.160 194 A CA 1.433 53.301 52.037 -0.282 0.000 0.653 194 A CB -0.531 18.201 19.000 -0.448 0.000 0.801 194 A HN 0.548 nan 8.150 nan 0.000 0.455 195 I N -4.871 115.549 120.570 -0.251 0.000 3.833 195 I HA 0.286 4.457 4.170 0.001 0.000 0.328 195 I C 0.888 176.852 176.117 -0.254 0.000 1.554 195 I CA 0.221 61.383 61.300 -0.231 0.000 1.116 195 I CB 0.417 38.104 38.000 -0.522 0.000 1.182 195 I HN -0.054 nan 8.210 nan 0.000 0.459 196 S N 0.884 116.302 115.700 -0.470 0.000 2.402 196 S HA -0.102 4.369 4.470 0.001 0.000 0.229 196 S C 1.368 175.729 174.600 -0.398 0.000 1.021 196 S CA 1.412 59.318 58.200 -0.489 0.000 0.974 196 S CB -0.530 62.270 63.200 -0.667 0.000 0.800 196 S HN 0.718 nan 8.310 nan 0.000 0.484 197 Y N 1.425 121.699 120.300 -0.042 0.000 2.578 197 Y HA 0.319 4.869 4.550 0.001 0.000 0.297 197 Y C 1.259 177.170 175.900 0.018 0.000 1.176 197 Y CA -0.141 57.945 58.100 -0.023 0.000 1.315 197 Y CB -0.190 38.243 38.460 -0.045 0.000 1.031 197 Y HN 0.106 nan 8.280 nan 0.000 0.524 198 S N -0.408 115.377 115.700 0.141 0.000 2.638 198 S HA 0.471 4.941 4.470 0.001 0.000 0.302 198 S C 0.732 175.433 174.600 0.169 0.000 1.096 198 S CA -0.205 58.127 58.200 0.220 0.000 0.953 198 S CB 1.219 64.633 63.200 0.357 0.000 1.107 198 S HN 0.173 nan 8.310 nan 0.000 0.503 199 S N 1.201 116.997 115.700 0.160 0.000 2.666 199 S HA 0.406 4.877 4.470 0.001 0.000 0.239 199 S C -0.043 174.500 174.600 -0.096 0.000 1.031 199 S CA -0.427 57.767 58.200 -0.010 0.000 1.015 199 S CB -0.362 62.761 63.200 -0.128 0.000 0.981 199 S HN 0.468 nan 8.310 nan 0.000 0.547 200 F N 3.840 123.728 119.950 -0.104 0.000 2.435 200 F HA 0.472 4.999 4.527 0.001 0.000 0.316 200 F C -2.090 173.496 175.800 -0.357 0.000 1.220 200 F CA -1.738 56.079 58.000 -0.304 0.000 1.241 200 F CB 0.281 38.948 39.000 -0.556 0.000 1.234 200 F HN 0.005 nan 8.300 nan 0.000 0.569 201 P HA 0.306 nan 4.420 nan 0.000 0.294 201 P C -1.400 175.534 177.300 -0.610 0.000 1.294 201 P CA -0.218 62.512 63.100 -0.616 0.000 0.827 201 P CB 0.952 31.878 31.700 -1.290 0.000 0.992 202 F N 1.600 121.412 119.950 -0.230 0.000 2.477 202 F HA 0.363 4.891 4.527 0.002 0.000 0.335 202 F C 0.330 176.144 175.800 0.022 0.000 1.130 202 F CA -0.459 57.475 58.000 -0.110 0.000 0.948 202 F CB 1.014 39.958 39.000 -0.093 0.000 1.154 202 F HN 0.301 nan 8.300 nan 0.000 0.439 203 W N 5.053 126.539 121.300 0.310 0.000 2.112 203 W HA 0.513 5.174 4.660 0.001 0.000 0.349 203 W C 0.319 177.028 176.519 0.316 0.000 1.289 203 W CA -0.704 56.853 57.345 0.355 0.000 1.256 203 W CB 0.636 30.274 29.460 0.296 0.000 1.148 203 W HN 0.411 nan 8.180 nan 0.000 0.590 204 M N 0.399 120.448 119.600 0.748 0.000 2.704 204 M HA 0.670 5.151 4.480 0.001 0.000 0.284 204 M C 0.575 177.339 176.300 0.774 0.000 1.275 204 M CA -0.855 54.804 55.300 0.599 0.000 0.811 204 M CB 1.441 34.368 32.600 0.545 0.000 1.741 204 M HN 0.476 nan 8.290 nan 0.000 0.458 205 G N 1.065 110.333 108.800 0.779 0.000 3.295 205 G HA2 0.371 4.332 3.960 0.001 0.000 0.231 205 G HA3 0.371 4.332 3.960 0.001 0.000 0.231 205 G C -0.578 174.885 174.900 0.938 0.000 1.277 205 G CA 0.009 45.644 45.100 0.891 0.000 1.013 205 G HN 0.435 nan 8.290 nan 0.000 0.509 206 L N 1.617 123.207 121.223 0.613 0.000 2.325 206 L HA 0.755 5.096 4.340 0.001 0.000 0.278 206 L C 0.050 176.968 176.870 0.080 0.000 1.023 206 L CA -0.161 54.745 54.840 0.109 0.000 0.811 206 L CB 1.952 43.839 42.059 -0.287 0.000 1.249 206 L HN 0.179 nan 8.230 nan 0.000 0.431 207 S N 3.478 119.209 115.700 0.053 0.000 2.655 207 S HA 0.906 5.376 4.470 0.001 0.000 0.266 207 S C -1.243 173.265 174.600 -0.152 0.000 1.149 207 S CA -1.069 57.055 58.200 -0.127 0.000 0.818 207 S CB 1.859 64.601 63.200 -0.763 0.000 1.130 207 S HN 0.907 nan 8.310 nan 0.000 0.476 208 R N -0.508 119.792 120.500 -0.333 0.000 2.739 208 R HA 0.519 4.860 4.340 0.001 0.000 0.266 208 R C -0.190 175.832 176.300 -0.464 0.000 1.044 208 R CA -1.047 54.788 56.100 -0.442 0.000 0.885 208 R CB 0.632 30.538 30.300 -0.657 0.000 1.260 208 R HN 0.583 nan 8.270 nan 0.000 0.477 209 R N 0.616 120.736 120.500 -0.634 0.000 2.064 209 R HA -0.030 4.311 4.340 0.001 0.000 0.228 209 R C 0.030 176.103 176.300 -0.379 0.000 1.144 209 R CA 2.292 58.044 56.100 -0.579 0.000 0.932 209 R CB -0.305 29.438 30.300 -0.928 0.000 0.833 209 R HN 0.790 nan 8.270 nan 0.000 0.429 210 N N -1.889 116.620 118.700 -0.319 0.000 2.571 210 N HA 0.212 4.953 4.740 0.001 0.000 0.273 210 N C -2.606 172.842 175.510 -0.104 0.000 1.340 210 N CA -1.682 51.282 53.050 -0.143 0.000 0.789 210 N CB 1.098 39.561 38.487 -0.040 0.000 1.514 210 N HN -0.368 nan 8.380 nan 0.000 0.499 211 P HA -0.200 nan 4.420 nan 0.000 0.219 211 P C 0.999 178.239 177.300 -0.100 0.000 1.144 211 P CA 1.265 64.275 63.100 -0.151 0.000 0.806 211 P CB 0.171 31.809 31.700 -0.104 0.000 0.771 212 S N -2.411 113.275 115.700 -0.022 0.000 2.442 212 S HA -0.110 4.360 4.470 0.001 0.000 0.236 212 S C 0.458 174.967 174.600 -0.151 0.000 1.007 212 S CA 0.658 58.810 58.200 -0.079 0.000 0.965 212 S CB -0.624 62.523 63.200 -0.089 0.000 0.773 212 S HN 0.009 nan 8.310 nan 0.000 0.504 213 Y N 2.142 122.314 120.300 -0.213 0.000 2.361 213 Y HA 0.564 5.115 4.550 0.001 0.000 0.332 213 Y C -2.015 173.695 175.900 -0.316 0.000 1.101 213 Y CA -2.912 55.053 58.100 -0.224 0.000 1.137 213 Y CB 0.782 39.108 38.460 -0.223 0.000 1.207 213 Y HN 0.115 nan 8.280 nan 0.000 0.463 214 P HA 0.062 nan 4.420 nan 0.000 0.278 214 P C -1.140 176.036 177.300 -0.207 0.000 1.258 214 P CA -0.604 62.397 63.100 -0.165 0.000 0.811 214 P CB 0.998 32.663 31.700 -0.059 0.000 1.063 215 W N 0.936 122.178 121.300 -0.097 0.000 2.210 215 W HA 0.357 5.017 4.660 0.001 0.000 0.330 215 W C 0.211 176.605 176.519 -0.209 0.000 1.334 215 W CA 0.025 57.268 57.345 -0.170 0.000 1.227 215 W CB 0.102 29.427 29.460 -0.225 0.000 1.178 215 W HN 0.082 nan 8.180 nan 0.000 0.560 216 L N 2.483 123.720 121.223 0.024 0.000 2.401 216 L HA 0.469 4.810 4.340 0.001 0.000 0.266 216 L C -0.503 176.386 176.870 0.031 0.000 0.991 216 L CA -1.097 53.740 54.840 -0.005 0.000 0.818 216 L CB 1.490 43.587 42.059 0.064 0.000 1.321 216 L HN 0.477 nan 8.230 nan 0.000 0.413 217 W N 1.358 122.781 121.300 0.206 0.000 2.129 217 W HA 0.216 4.877 4.660 0.000 0.000 0.349 217 W C 1.442 178.092 176.519 0.219 0.000 1.279 217 W CA -0.340 57.142 57.345 0.228 0.000 1.306 217 W CB 0.667 30.245 29.460 0.197 0.000 1.140 217 W HN 0.597 nan 8.180 nan 0.000 0.613 218 E N 0.864 121.399 120.200 0.559 0.000 2.048 218 E HA -0.339 4.012 4.350 0.001 0.000 0.202 218 E C 1.787 178.556 176.600 0.283 0.000 1.021 218 E CA 1.986 58.621 56.400 0.392 0.000 0.825 218 E CB -0.341 29.551 29.700 0.320 0.000 0.756 218 E HN 0.567 nan 8.360 nan 0.000 0.454 219 D N -0.509 120.046 120.400 0.257 0.000 2.362 219 D HA -0.170 4.471 4.640 0.001 0.000 0.215 219 D C 1.356 177.767 176.300 0.184 0.000 0.978 219 D CA 1.371 55.482 54.000 0.186 0.000 0.921 219 D CB -0.316 40.576 40.800 0.153 0.000 0.895 219 D HN 0.438 nan 8.370 nan 0.000 0.494 220 G N -0.345 108.592 108.800 0.228 0.000 2.194 220 G HA2 -0.269 3.691 3.960 0.001 0.000 0.236 220 G HA3 -0.269 3.691 3.960 0.001 0.000 0.236 220 G C 0.341 175.353 174.900 0.188 0.000 0.987 220 G CA 0.456 45.666 45.100 0.182 0.000 0.635 220 G HN 0.881 nan 8.290 nan 0.000 0.520 221 S N 1.500 117.350 115.700 0.250 0.000 2.592 221 S HA 0.679 5.149 4.470 0.001 0.000 0.271 221 S C -1.646 173.118 174.600 0.274 0.000 1.326 221 S CA -0.716 57.634 58.200 0.251 0.000 1.024 221 S CB 2.246 65.612 63.200 0.277 0.000 0.921 221 S HN 0.429 nan 8.310 nan 0.000 0.527 222 P HA 0.208 nan 4.420 nan 0.000 0.274 222 P C -0.618 176.761 177.300 0.131 0.000 1.246 222 P CA -0.733 62.435 63.100 0.113 0.000 0.795 222 P CB 0.462 32.211 31.700 0.081 0.000 1.006 223 L N 2.694 123.909 121.223 -0.013 0.000 2.369 223 L HA 0.288 4.628 4.340 0.001 0.000 0.279 223 L C 0.374 177.253 176.870 0.015 0.000 1.108 223 L CA -0.306 54.509 54.840 -0.041 0.000 0.852 223 L CB -0.527 41.388 42.059 -0.240 0.000 1.169 223 L HN 0.382 nan 8.230 nan 0.000 0.452 224 M N 8.514 128.183 119.600 0.114 0.000 2.251 224 M HA 0.242 4.723 4.480 0.001 0.000 0.343 224 M C -2.096 174.162 176.300 -0.071 0.000 1.245 224 M CA -1.132 54.200 55.300 0.054 0.000 1.061 224 M CB 0.562 33.230 32.600 0.113 0.000 1.723 224 M HN 0.551 nan 8.290 nan 0.000 0.449 225 P HA 0.065 nan 4.420 nan 0.000 0.275 225 P C -1.089 176.087 177.300 -0.208 0.000 1.228 225 P CA 0.351 63.289 63.100 -0.270 0.000 0.786 225 P CB 0.387 31.899 31.700 -0.313 0.000 0.927 226 H N 0.316 119.337 119.070 -0.081 0.000 2.933 226 H HA -0.096 4.461 4.556 0.001 0.000 0.301 226 H C 0.362 175.664 175.328 -0.044 0.000 1.280 226 H CA 0.323 56.340 56.048 -0.051 0.000 1.155 226 H CB -2.061 27.690 29.762 -0.017 0.000 1.379 226 H HN 0.453 nan 8.280 nan 0.000 0.419 227 L N -1.274 119.910 121.223 -0.065 0.000 2.600 227 L HA 0.222 4.563 4.340 0.001 0.000 0.213 227 L C 0.418 177.354 176.870 0.110 0.000 1.045 227 L CA 0.658 55.496 54.840 -0.005 0.000 0.863 227 L CB 0.535 42.533 42.059 -0.101 0.000 1.189 227 L HN 0.160 nan 8.230 nan 0.000 0.484 228 F N -0.980 118.978 119.950 0.013 0.000 2.793 228 F HA 0.424 4.952 4.527 0.001 0.000 0.316 228 F C -0.977 174.772 175.800 -0.085 0.000 1.147 228 F CA -1.747 56.234 58.000 -0.032 0.000 0.930 228 F CB 0.688 39.668 39.000 -0.034 0.000 1.277 228 F HN -0.082 nan 8.300 nan 0.000 0.443 229 R N 1.527 122.121 120.500 0.156 0.000 2.514 229 R HA 0.818 5.159 4.340 0.001 0.000 0.301 229 R C -1.887 174.438 176.300 0.043 0.000 0.962 229 R CA -0.969 55.145 56.100 0.023 0.000 0.882 229 R CB 1.971 32.258 30.300 -0.021 0.000 1.143 229 R HN 0.643 nan 8.270 nan 0.000 0.452 230 V N 5.861 125.745 119.914 -0.049 0.000 2.397 230 V HA 0.129 4.250 4.120 0.001 0.000 0.262 230 V C 0.730 176.735 176.094 -0.149 0.000 1.047 230 V CA -0.324 61.870 62.300 -0.175 0.000 1.003 230 V CB -0.264 31.298 31.823 -0.436 0.000 1.037 230 V HN 0.721 nan 8.190 nan 0.000 0.480 231 R N 3.039 123.385 120.500 -0.257 0.000 2.828 231 R HA 0.616 4.957 4.340 0.001 0.000 0.270 231 R C 0.895 177.142 176.300 -0.088 0.000 1.244 231 R CA 0.561 56.525 56.100 -0.226 0.000 1.143 231 R CB -0.093 29.906 30.300 -0.501 0.000 1.128 231 R HN 1.025 nan 8.270 nan 0.000 0.587 232 G N -1.075 107.755 108.800 0.049 0.000 2.660 232 G HA2 -0.116 3.845 3.960 0.001 0.000 0.247 232 G HA3 -0.116 3.845 3.960 0.001 0.000 0.247 232 G C -0.697 174.291 174.900 0.147 0.000 1.328 232 G CA -0.269 44.924 45.100 0.155 0.000 0.884 232 G HN 0.730 nan 8.290 nan 0.000 0.531 233 A N 0.028 122.959 122.820 0.185 0.000 2.899 233 A HA 0.536 4.857 4.320 0.001 0.000 0.287 233 A C 1.668 179.366 177.584 0.191 0.000 1.715 233 A CA 1.088 53.241 52.037 0.192 0.000 1.393 233 A CB -0.676 18.492 19.000 0.279 0.000 1.070 233 A HN 2.293 nan 8.150 nan 0.000 0.587 234 V N -0.324 119.678 119.914 0.145 0.000 3.647 234 V HA 0.042 4.162 4.120 0.001 0.000 0.279 234 V C 1.469 177.590 176.094 0.045 0.000 1.314 234 V CA 1.501 63.887 62.300 0.143 0.000 1.125 234 V CB -0.148 31.781 31.823 0.178 0.000 0.907 234 V HN 0.502 nan 8.190 nan 0.000 0.434 235 S N -0.032 115.679 115.700 0.020 0.000 2.387 235 S HA 0.096 4.566 4.470 0.001 0.000 0.221 235 S C 1.014 175.560 174.600 -0.089 0.000 1.041 235 S CA 0.318 58.503 58.200 -0.025 0.000 0.959 235 S CB -0.195 62.999 63.200 -0.010 0.000 0.843 235 S HN 0.741 nan 8.310 nan 0.000 0.488 236 Q N 1.567 121.287 119.800 -0.133 0.000 2.524 236 Q HA 0.230 4.571 4.340 0.001 0.000 0.246 236 Q C -0.290 175.446 176.000 -0.439 0.000 1.063 236 Q CA 0.362 55.972 55.803 -0.320 0.000 0.945 236 Q CB 0.111 28.571 28.738 -0.464 0.000 1.292 236 Q HN 0.404 nan 8.270 nan 0.000 0.518 237 T N -1.301 112.932 114.554 -0.535 0.000 2.965 237 T HA 0.463 4.813 4.350 0.001 0.000 0.306 237 T C -1.145 173.296 174.700 -0.431 0.000 0.991 237 T CA -0.757 61.103 62.100 -0.401 0.000 1.001 237 T CB 0.108 68.852 68.868 -0.206 0.000 0.984 237 T HN 0.321 nan 8.240 nan 0.000 0.446 238 Y N 3.741 124.024 120.300 -0.028 0.000 2.310 238 Y HA 0.374 4.925 4.550 0.001 0.000 0.326 238 Y C -0.912 174.965 175.900 -0.039 0.000 1.151 238 Y CA -2.271 55.819 58.100 -0.017 0.000 1.195 238 Y CB 0.754 39.218 38.460 0.007 0.000 1.210 238 Y HN 0.392 nan 8.280 nan 0.000 0.483 239 P HA -0.182 nan 4.420 nan 0.000 0.217 239 P C 0.564 177.880 177.300 0.027 0.000 1.148 239 P CA 1.798 64.927 63.100 0.048 0.000 0.828 239 P CB 0.197 31.929 31.700 0.053 0.000 0.783 240 S N -1.693 114.036 115.700 0.049 0.000 2.583 240 S HA 0.510 4.981 4.470 0.001 0.000 0.239 240 S C 0.870 175.451 174.600 -0.031 0.000 0.966 240 S CA -0.073 58.133 58.200 0.009 0.000 0.973 240 S CB -0.561 62.651 63.200 0.021 0.000 0.794 240 S HN 0.497 nan 8.310 nan 0.000 0.463 241 G N 0.488 109.265 108.800 -0.037 0.000 2.707 241 G HA2 -0.023 3.937 3.960 0.001 0.000 0.686 241 G HA3 -0.023 3.937 3.960 0.001 0.000 0.686 241 G C -0.682 174.198 174.900 -0.034 0.000 1.315 241 G CA -0.616 44.416 45.100 -0.113 0.000 0.832 241 G HN 0.490 nan 8.290 nan 0.000 0.573 242 T N 0.546 115.045 114.554 -0.091 0.000 2.791 242 T HA 0.583 4.933 4.350 0.001 0.000 0.288 242 T C -0.018 174.682 174.700 0.002 0.000 0.999 242 T CA -0.093 62.042 62.100 0.058 0.000 0.952 242 T CB 1.005 69.907 68.868 0.057 0.000 0.938 242 T HN 0.875 nan 8.240 nan 0.000 0.444 243 c N 2.625 121.242 118.600 0.027 0.000 2.529 243 c HA 0.925 5.495 4.570 0.001 0.000 0.329 243 c C 0.628 174.944 174.090 0.376 0.000 1.194 243 c CA -0.895 55.379 56.329 -0.091 0.000 1.779 243 c CB 0.904 42.930 42.510 -0.806 0.000 2.322 243 c HN 1.001 nan 8.230 nan 0.000 0.500 244 A N 1.624 124.643 122.820 0.332 0.000 2.288 244 A HA 0.798 5.119 4.320 0.001 0.000 0.320 244 A C -0.921 176.963 177.584 0.501 0.000 1.217 244 A CA -0.295 51.870 52.037 0.215 0.000 0.840 244 A CB 0.376 19.261 19.000 -0.193 0.000 1.179 244 A HN 0.971 nan 8.150 nan 0.000 0.504 245 Y N 0.730 121.205 120.300 0.291 0.000 2.598 245 Y HA 0.794 5.345 4.550 0.001 0.000 0.340 245 Y C -0.758 175.190 175.900 0.080 0.000 1.038 245 Y CA -2.220 55.959 58.100 0.133 0.000 1.100 245 Y CB 1.093 39.336 38.460 -0.362 0.000 1.281 245 Y HN 0.600 nan 8.280 nan 0.000 0.488 246 I N 2.342 123.160 120.570 0.414 0.000 2.404 246 I HA 0.470 4.641 4.170 0.001 0.000 0.293 246 I C -1.286 175.065 176.117 0.389 0.000 0.992 246 I CA -0.641 60.826 61.300 0.278 0.000 1.149 246 I CB 1.541 39.574 38.000 0.055 0.000 1.315 246 I HN 0.914 nan 8.210 nan 0.000 0.446 247 Q N 6.895 126.938 119.800 0.405 0.000 2.309 247 Q HA 0.434 4.775 4.340 0.001 0.000 0.273 247 Q C -0.811 175.327 176.000 0.231 0.000 1.040 247 Q CA -0.749 55.221 55.803 0.278 0.000 0.834 247 Q CB 1.715 30.543 28.738 0.150 0.000 1.345 247 Q HN 0.670 nan 8.270 nan 0.000 0.414 248 R N 2.673 123.242 120.500 0.115 0.000 3.109 248 R HA -0.322 4.018 4.340 0.001 0.000 0.241 248 R C 0.678 177.016 176.300 0.064 0.000 0.882 248 R CA 0.980 57.118 56.100 0.063 0.000 0.604 248 R CB -1.996 28.335 30.300 0.051 0.000 1.040 248 R HN 1.159 nan 8.270 nan 0.000 0.480 249 G N -1.524 107.291 108.800 0.024 0.000 2.417 249 G HA2 -0.395 3.566 3.960 0.001 0.000 0.233 249 G HA3 -0.395 3.566 3.960 0.001 0.000 0.233 249 G C 0.269 175.159 174.900 -0.017 0.000 1.103 249 G CA 0.355 45.448 45.100 -0.012 0.000 0.647 249 G HN 0.937 nan 8.290 nan 0.000 0.512 250 A N 0.028 122.871 122.820 0.039 0.000 2.293 250 A HA 0.760 5.081 4.320 0.001 0.000 0.302 250 A C 0.103 177.586 177.584 -0.169 0.000 1.119 250 A CA 0.213 52.171 52.037 -0.132 0.000 0.823 250 A CB 1.588 20.404 19.000 -0.308 0.000 1.097 250 A HN 1.165 nan 8.150 nan 0.000 0.491 251 V N 2.285 121.957 119.914 -0.404 0.000 2.370 251 V HA 0.393 4.514 4.120 0.001 0.000 0.279 251 V C -1.103 174.666 176.094 -0.542 0.000 1.029 251 V CA -0.064 62.002 62.300 -0.389 0.000 0.870 251 V CB 0.106 31.578 31.823 -0.586 0.000 0.984 251 V HN 0.712 nan 8.190 nan 0.000 0.451 252 Y N 2.336 122.327 120.300 -0.515 0.000 2.485 252 Y HA 0.773 5.324 4.550 0.001 0.000 0.345 252 Y C 0.433 175.949 175.900 -0.641 0.000 0.998 252 Y CA -0.970 56.770 58.100 -0.600 0.000 1.059 252 Y CB 1.728 39.747 38.460 -0.734 0.000 1.234 252 Y HN 0.667 nan 8.280 nan 0.000 0.461 253 A N 1.595 124.337 122.820 -0.130 0.000 2.304 253 A HA 0.778 5.099 4.320 0.001 0.000 0.301 253 A C -0.640 177.036 177.584 0.153 0.000 1.132 253 A CA -0.272 51.811 52.037 0.077 0.000 0.819 253 A CB 1.142 20.329 19.000 0.312 0.000 1.094 253 A HN 0.737 nan 8.150 nan 0.000 0.492 254 E N 0.613 120.991 120.200 0.298 0.000 2.416 254 E HA 0.214 4.565 4.350 0.001 0.000 0.280 254 E C -1.043 175.672 176.600 0.193 0.000 1.055 254 E CA -0.664 55.909 56.400 0.288 0.000 0.825 254 E CB 0.914 30.860 29.700 0.410 0.000 1.312 254 E HN 0.579 nan 8.360 nan 0.000 0.452 255 N N 1.580 120.106 118.700 -0.291 0.000 2.411 255 N HA -0.051 4.690 4.740 0.001 0.000 0.261 255 N C 0.627 176.133 175.510 -0.008 0.000 1.248 255 N CA 0.310 53.031 53.050 -0.550 0.000 0.885 255 N CB 0.289 38.235 38.487 -0.902 0.000 1.062 255 N HN 0.594 nan 8.380 nan 0.000 0.471 256 c N 2.905 121.498 118.600 -0.011 0.000 2.410 256 c HA -0.123 4.447 4.570 0.001 0.000 0.281 256 c C 1.700 175.807 174.090 0.027 0.000 1.318 256 c CA 0.137 56.419 56.329 -0.079 0.000 1.776 256 c CB -1.340 41.063 42.510 -0.179 0.000 1.942 256 c HN 0.823 nan 8.230 nan 0.000 0.508 257 I N -0.615 119.984 120.570 0.048 0.000 3.525 257 I HA 0.370 4.541 4.170 0.001 0.000 0.311 257 I C -0.310 175.882 176.117 0.126 0.000 1.329 257 I CA 0.803 62.152 61.300 0.082 0.000 1.382 257 I CB -1.157 36.872 38.000 0.049 0.000 1.328 257 I HN 0.088 nan 8.210 nan 0.000 0.493 258 L N 1.959 123.336 121.223 0.256 0.000 2.362 258 L HA 0.820 5.160 4.340 0.001 0.000 0.275 258 L C 0.434 177.511 176.870 0.344 0.000 0.998 258 L CA -1.185 53.802 54.840 0.245 0.000 0.820 258 L CB 1.919 44.104 42.059 0.210 0.000 1.270 258 L HN 0.356 nan 8.230 nan 0.000 0.415 259 A N 2.842 125.751 122.820 0.148 0.000 2.477 259 A HA 0.708 5.028 4.320 0.001 0.000 0.246 259 A C 0.073 177.616 177.584 -0.068 0.000 1.078 259 A CA 0.408 52.480 52.037 0.059 0.000 0.770 259 A CB 0.312 19.257 19.000 -0.092 0.000 1.011 259 A HN 0.926 nan 8.150 nan 0.000 0.494 260 A N 1.636 124.380 122.820 -0.127 0.000 2.590 260 A HA 0.605 4.925 4.320 0.001 0.000 0.294 260 A C -0.831 176.538 177.584 -0.359 0.000 1.046 260 A CA -0.775 51.020 52.037 -0.404 0.000 0.684 260 A CB 0.204 18.649 19.000 -0.924 0.000 1.279 260 A HN 0.698 nan 8.150 nan 0.000 0.415 261 F N 1.514 121.168 119.950 -0.493 0.000 2.444 261 F HA 0.552 5.080 4.527 0.002 0.000 0.331 261 F C 1.450 177.203 175.800 -0.079 0.000 1.167 261 F CA 0.981 58.772 58.000 -0.347 0.000 1.262 261 F CB 1.288 39.904 39.000 -0.640 0.000 1.196 261 F HN 0.697 nan 8.300 nan 0.000 0.583 262 S N 0.832 116.704 115.700 0.287 0.000 2.671 262 S HA 0.840 5.311 4.470 0.001 0.000 0.299 262 S C -0.972 173.747 174.600 0.198 0.000 1.116 262 S CA -0.921 57.464 58.200 0.308 0.000 0.912 262 S CB 1.868 65.223 63.200 0.257 0.000 1.130 262 S HN 0.434 nan 8.310 nan 0.000 0.501 263 I N 0.892 121.534 120.570 0.120 0.000 2.418 263 I HA 0.399 4.569 4.170 0.001 0.000 0.287 263 I C -0.773 175.387 176.117 0.071 0.000 1.008 263 I CA -0.601 60.679 61.300 -0.033 0.000 1.104 263 I CB 1.526 39.433 38.000 -0.155 0.000 1.264 263 I HN 0.634 nan 8.210 nan 0.000 0.438 264 c N 4.629 123.260 118.600 0.052 0.000 2.358 264 c HA 0.720 5.290 4.570 0.001 0.000 0.354 264 c C -0.145 174.050 174.090 0.176 0.000 1.183 264 c CA -0.430 55.961 56.329 0.104 0.000 2.150 264 c CB 1.268 43.830 42.510 0.085 0.000 2.361 264 c HN 0.834 nan 8.230 nan 0.000 0.535 265 Q N 1.490 121.382 119.800 0.154 0.000 2.391 265 Q HA 0.726 5.067 4.340 0.001 0.000 0.279 265 Q C -1.745 174.272 176.000 0.028 0.000 1.028 265 Q CA -0.785 55.017 55.803 -0.002 0.000 0.836 265 Q CB 1.902 30.444 28.738 -0.326 0.000 1.414 265 Q HN 0.852 nan 8.270 nan 0.000 0.397 266 K N 0.951 121.329 120.400 -0.037 0.000 2.542 266 K HA 0.375 4.696 4.320 0.001 0.000 0.259 266 K C -1.230 175.312 176.600 -0.097 0.000 0.932 266 K CA -1.087 55.160 56.287 -0.067 0.000 0.820 266 K CB 2.302 34.745 32.500 -0.094 0.000 1.345 266 K HN 0.608 nan 8.250 nan 0.000 0.432 267 K N 1.786 122.145 120.400 -0.070 0.000 2.578 267 K HA -0.138 4.183 4.320 0.001 0.000 0.279 267 K C 0.635 177.197 176.600 -0.063 0.000 0.983 267 K CA 0.984 57.242 56.287 -0.049 0.000 1.078 267 K CB 0.510 32.985 32.500 -0.041 0.000 0.852 267 K HN 0.757 nan 8.250 nan 0.000 0.490 268 A N 4.334 127.147 122.820 -0.011 0.000 2.532 268 A HA -0.060 4.261 4.320 0.001 0.000 0.180 268 A C 0.431 177.945 177.584 -0.116 0.000 1.274 268 A CA 1.197 53.221 52.037 -0.022 0.000 0.785 268 A CB -0.159 18.900 19.000 0.099 0.000 0.945 268 A HN 0.968 nan 8.150 nan 0.000 0.536 269 N N -1.871 116.754 118.700 -0.125 0.000 6.319 269 N HA 0.268 5.008 4.740 0.001 0.000 0.120 269 N C -1.982 173.427 175.510 -0.169 0.000 0.961 269 N CA 0.377 53.338 53.050 -0.147 0.000 1.228 269 N CB 0.279 38.654 38.487 -0.187 0.000 1.394 269 N HN 1.287 nan 8.380 nan 0.000 1.112 270 L N -0.193 120.965 121.223 -0.108 0.000 4.934 270 L HA 0.371 4.712 4.340 0.001 0.000 0.234 270 L C -0.908 175.936 176.870 -0.043 0.000 1.125 270 L CA -0.830 53.957 54.840 -0.089 0.000 1.318 270 L CB -0.565 41.450 42.059 -0.074 0.000 1.793 270 L HN 0.229 nan 8.230 nan 0.000 0.646 271 R N 0.000 120.472 120.500 -0.046 0.000 2.786 271 R HA 0.000 4.341 4.340 0.001 0.000 0.208 271 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 271 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535