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 1yxj_1_A DATA FIRST_RESID 143 DATA SEQUENCE PcPQDWIWHG ENcYLFSSGS FNWEKSQEKc LSLDAKLLKI NSTADLDFIQ DATA SEQUENCE QAISYSSFPF WXGLSRRNPS YPWLWEDGSP LXPHLFRVRG AVSQTYPSGT DATA SEQUENCE cAYIQRGAVY AENcILAAFS IcQKKANLR 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 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P C 0.000 177.034 177.300 -0.444 0.000 1.155 143 P CA 0.000 62.713 63.100 -0.645 0.000 0.800 143 P CB 0.000 30.842 31.700 -1.430 0.000 0.726 144 c N 1.294 119.727 118.600 -0.278 0.000 2.561 144 c HA 0.698 5.268 4.570 -0.000 0.000 0.319 144 c C -2.206 171.842 174.090 -0.070 0.000 1.198 144 c CA -1.239 55.011 56.329 -0.132 0.000 1.665 144 c CB 1.467 44.028 42.510 0.086 0.000 2.258 144 c HN 0.150 nan 8.230 nan 0.000 0.493 145 P HA 0.206 nan 4.420 nan 0.000 0.271 145 P C -0.733 176.662 177.300 0.160 0.000 1.233 145 P CA -0.229 62.823 63.100 -0.080 0.000 0.789 145 P CB 0.386 31.901 31.700 -0.308 0.000 0.951 146 Q N 1.207 121.104 119.800 0.163 0.000 2.315 146 Q HA -0.025 4.315 4.340 -0.000 0.000 0.289 146 Q C 0.165 176.362 176.000 0.329 0.000 1.044 146 Q CA 1.372 57.296 55.803 0.201 0.000 0.920 146 Q CB -0.395 28.424 28.738 0.136 0.000 1.214 146 Q HN 0.412 nan 8.270 nan 0.000 0.392 147 D N 1.087 121.642 120.400 0.257 0.000 2.603 147 D HA -0.205 4.435 4.640 -0.000 0.000 0.180 147 D C -1.119 175.305 176.300 0.206 0.000 0.972 147 D CA 1.232 55.352 54.000 0.200 0.000 1.022 147 D CB -1.326 39.553 40.800 0.132 0.000 1.079 147 D HN 0.530 nan 8.370 nan 0.000 0.455 148 W N 1.101 122.487 121.300 0.144 0.000 2.381 148 W HA 0.562 5.222 4.660 -0.000 0.000 0.329 148 W C 0.654 177.323 176.519 0.251 0.000 1.157 148 W CA -0.564 56.892 57.345 0.186 0.000 1.240 148 W CB 0.603 30.137 29.460 0.123 0.000 1.199 148 W HN -0.194 nan 8.180 nan 0.000 0.579 149 I N 2.678 123.587 120.570 0.565 0.000 2.359 149 I HA 0.098 4.268 4.170 -0.000 0.000 0.294 149 I C -0.447 176.060 176.117 0.651 0.000 0.987 149 I CA -1.366 60.273 61.300 0.566 0.000 1.225 149 I CB 0.447 38.823 38.000 0.626 0.000 1.366 149 I HN 0.462 nan 8.210 nan 0.000 0.466 150 W N 7.844 129.323 121.300 0.298 0.000 2.322 150 W HA 0.373 5.033 4.660 -0.000 0.000 0.307 150 W C -0.716 175.866 176.519 0.104 0.000 1.220 150 W CA -0.265 57.198 57.345 0.196 0.000 1.210 150 W CB 0.172 29.698 29.460 0.110 0.000 1.223 150 W HN 0.596 nan 8.180 nan 0.000 0.511 151 H N 4.968 124.010 119.070 -0.046 0.000 3.042 151 H HA 0.485 5.041 4.556 -0.000 0.000 0.345 151 H C 0.678 175.874 175.328 -0.220 0.000 1.052 151 H CA 0.151 55.873 56.048 -0.544 0.000 1.311 151 H CB 1.047 29.958 29.762 -1.418 0.000 1.810 151 H HN 0.872 nan 8.280 nan 0.000 0.505 152 G N 4.300 112.561 108.800 -0.898 0.000 2.591 152 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.298 152 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.298 152 G C 0.674 175.546 174.900 -0.046 0.000 1.195 152 G CA 0.745 45.538 45.100 -0.512 0.000 0.989 152 G HN 0.895 nan 8.290 nan 0.000 0.551 153 E N 0.858 121.075 120.200 0.028 0.000 2.499 153 E HA 0.317 4.667 4.350 -0.000 0.000 0.199 153 E C 0.223 176.884 176.600 0.101 0.000 1.016 153 E CA -0.353 56.120 56.400 0.123 0.000 0.933 153 E CB 0.087 29.813 29.700 0.043 0.000 1.050 153 E HN 0.406 nan 8.360 nan 0.000 0.462 154 N N 0.263 119.051 118.700 0.146 0.000 2.469 154 N HA 0.386 5.126 4.740 -0.000 0.000 0.286 154 N C -1.251 174.332 175.510 0.122 0.000 1.275 154 N CA -0.542 52.515 53.050 0.012 0.000 0.790 154 N CB 1.826 40.189 38.487 -0.207 0.000 1.446 154 N HN 0.028 nan 8.380 nan 0.000 0.501 155 c N 1.218 119.785 118.600 -0.056 0.000 2.455 155 c HA 0.588 5.158 4.570 -0.000 0.000 0.320 155 c C -0.892 173.305 174.090 0.179 0.000 1.226 155 c CA -0.686 55.771 56.329 0.213 0.000 1.569 155 c CB -0.634 41.947 42.510 0.118 0.000 2.200 155 c HN 0.573 nan 8.230 nan 0.000 0.491 156 Y N 2.105 122.708 120.300 0.504 0.000 2.446 156 Y HA 0.745 5.296 4.550 0.000 0.000 0.345 156 Y C -0.200 175.697 175.900 -0.006 0.000 0.984 156 Y CA -0.977 57.286 58.100 0.272 0.000 1.058 156 Y CB 1.314 39.921 38.460 0.246 0.000 1.220 156 Y HN 0.528 nan 8.280 nan 0.000 0.455 157 L N 3.276 124.282 121.223 -0.361 0.000 2.409 157 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 157 L C -1.927 174.648 176.870 -0.491 0.000 0.980 157 L CA -0.614 53.813 54.840 -0.687 0.000 0.826 157 L CB 0.749 41.829 42.059 -1.632 0.000 1.268 157 L HN 0.412 nan 8.230 nan 0.000 0.407 158 F N 3.334 123.178 119.950 -0.175 0.000 2.404 158 F HA 0.425 4.952 4.527 0.000 0.000 0.358 158 F C 1.025 176.823 175.800 -0.002 0.000 1.120 158 F CA -0.238 57.734 58.000 -0.047 0.000 1.144 158 F CB 1.226 40.172 39.000 -0.091 0.000 1.133 158 F HN 0.616 nan 8.300 nan 0.000 0.495 159 S N 1.113 116.931 115.700 0.197 0.000 2.558 159 S HA -0.011 4.459 4.470 -0.000 0.000 0.287 159 S C 1.195 175.956 174.600 0.268 0.000 1.321 159 S CA -0.115 58.207 58.200 0.204 0.000 1.048 159 S CB 0.900 64.251 63.200 0.253 0.000 0.844 159 S HN 0.743 nan 8.310 nan 0.000 0.512 160 S N 2.195 118.015 115.700 0.200 0.000 2.446 160 S HA 0.298 4.768 4.470 -0.000 0.000 0.225 160 S C 0.924 175.660 174.600 0.226 0.000 1.016 160 S CA 0.023 58.336 58.200 0.188 0.000 0.943 160 S CB -0.609 62.665 63.200 0.124 0.000 0.786 160 S HN 1.208 nan 8.310 nan 0.000 0.508 161 G N 0.938 109.825 108.800 0.145 0.000 2.600 161 G HA2 0.563 4.523 3.960 -0.000 0.000 0.303 161 G HA3 0.563 4.523 3.960 -0.000 0.000 0.303 161 G C -1.042 173.390 174.900 -0.781 0.000 1.253 161 G CA -0.639 44.298 45.100 -0.272 0.000 0.974 161 G HN 0.444 nan 8.290 nan 0.000 0.483 162 S N -0.511 114.329 115.700 -1.432 0.000 2.478 162 S HA 0.843 5.313 4.470 -0.000 0.000 0.312 162 S C -1.018 172.841 174.600 -1.234 0.000 1.094 162 S CA -0.660 56.739 58.200 -1.335 0.000 1.081 162 S CB 0.852 63.129 63.200 -1.539 0.000 1.007 162 S HN 0.421 nan 8.310 nan 0.000 0.475 163 F N 0.721 120.583 119.950 -0.147 0.000 2.754 163 F HA 0.492 5.019 4.527 0.000 0.000 0.320 163 F C 0.253 176.159 175.800 0.176 0.000 1.156 163 F CA -1.318 56.671 58.000 -0.019 0.000 0.950 163 F CB 0.957 39.942 39.000 -0.024 0.000 1.388 163 F HN 0.644 nan 8.300 nan 0.000 0.485 164 N N -0.623 118.295 118.700 0.364 0.000 2.288 164 N HA -0.062 4.678 4.740 -0.000 0.000 0.237 164 N C 0.366 175.977 175.510 0.168 0.000 1.311 164 N CA -0.442 52.814 53.050 0.344 0.000 0.909 164 N CB 0.256 38.859 38.487 0.193 0.000 1.167 164 N HN 0.852 nan 8.380 nan 0.000 0.476 165 W N -0.114 120.922 121.300 -0.441 0.000 2.335 165 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 165 W C 2.192 178.488 176.519 -0.372 0.000 1.213 165 W CA 2.031 58.837 57.345 -0.898 0.000 1.274 165 W CB -0.158 28.596 29.460 -1.177 0.000 1.148 165 W HN 0.822 nan 8.180 nan 0.000 0.498 166 E N 0.692 120.953 120.200 0.102 0.000 2.058 166 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 166 E C 2.090 178.622 176.600 -0.113 0.000 0.997 166 E CA 2.182 58.610 56.400 0.046 0.000 0.801 166 E CB -0.440 29.317 29.700 0.094 0.000 0.746 166 E HN 0.240 nan 8.360 nan 0.000 0.450 167 K N -0.540 119.810 120.400 -0.083 0.000 2.097 167 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 167 K C 2.161 178.659 176.600 -0.171 0.000 1.050 167 K CA 1.396 57.597 56.287 -0.144 0.000 0.938 167 K CB -0.114 32.288 32.500 -0.162 0.000 0.718 167 K HN 0.040 nan 8.250 nan 0.000 0.442 168 S N 0.957 116.586 115.700 -0.119 0.000 2.382 168 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 168 S C 1.868 176.320 174.600 -0.247 0.000 1.027 168 S CA 1.432 59.578 58.200 -0.090 0.000 0.991 168 S CB -0.231 62.958 63.200 -0.018 0.000 0.823 168 S HN 0.461 nan 8.310 nan 0.000 0.469 169 Q N 1.139 120.657 119.800 -0.471 0.000 2.050 169 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 169 Q C 2.221 178.076 176.000 -0.241 0.000 0.980 169 Q CA 1.434 56.944 55.803 -0.489 0.000 0.840 169 Q CB -0.230 28.088 28.738 -0.700 0.000 0.898 169 Q HN 0.402 nan 8.270 nan 0.000 0.424 170 E N 0.355 120.438 120.200 -0.195 0.000 2.110 170 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 170 E C 1.818 178.355 176.600 -0.105 0.000 0.988 170 E CA 1.063 57.386 56.400 -0.127 0.000 0.804 170 E CB 0.110 29.737 29.700 -0.122 0.000 0.745 170 E HN 0.219 nan 8.360 nan 0.000 0.458 171 K N 0.295 120.624 120.400 -0.119 0.000 2.057 171 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 171 K C 2.358 178.947 176.600 -0.019 0.000 1.049 171 K CA 1.059 57.302 56.287 -0.072 0.000 0.931 171 K CB -0.909 31.555 32.500 -0.059 0.000 0.714 171 K HN 0.264 nan 8.250 nan 0.000 0.440 172 c N 0.922 119.503 118.600 -0.031 0.000 2.446 172 c HA -0.013 4.556 4.570 -0.000 0.000 0.277 172 c C 2.795 176.902 174.090 0.028 0.000 1.275 172 c CA 0.318 56.657 56.329 0.017 0.000 1.727 172 c CB -0.969 41.534 42.510 -0.012 0.000 2.010 172 c HN 0.381 nan 8.230 nan 0.000 0.486 173 L N 1.795 123.007 121.223 -0.018 0.000 2.131 173 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 173 L C 2.668 179.538 176.870 -0.000 0.000 1.092 173 L CA 1.971 56.803 54.840 -0.013 0.000 0.759 173 L CB -0.801 41.238 42.059 -0.033 0.000 0.903 173 L HN 0.503 nan 8.230 nan 0.000 0.435 174 S N -0.395 115.305 115.700 -0.001 0.000 2.507 174 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 174 S C 1.487 176.109 174.600 0.036 0.000 0.988 174 S CA 0.561 58.764 58.200 0.006 0.000 0.944 174 S CB -0.283 62.913 63.200 -0.007 0.000 0.762 174 S HN 0.453 nan 8.310 nan 0.000 0.526 175 L N 1.199 122.465 121.223 0.073 0.000 2.818 175 L HA 0.288 4.628 4.340 -0.000 0.000 0.243 175 L C -0.446 176.466 176.870 0.069 0.000 1.185 175 L CA -0.168 54.748 54.840 0.127 0.000 0.988 175 L CB -0.292 41.943 42.059 0.293 0.000 1.292 175 L HN 0.101 nan 8.230 nan 0.000 0.519 176 D N 0.279 120.692 120.400 0.022 0.000 2.772 176 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 176 D C 0.302 176.593 176.300 -0.015 0.000 1.143 176 D CA 1.034 55.022 54.000 -0.019 0.000 0.700 176 D CB -0.822 39.941 40.800 -0.063 0.000 1.076 176 D HN 0.475 nan 8.370 nan 0.000 0.430 177 A N -0.213 122.633 122.820 0.043 0.000 2.486 177 A HA 0.842 5.162 4.320 -0.000 0.000 0.277 177 A C -0.063 177.545 177.584 0.040 0.000 1.282 177 A CA -0.396 51.682 52.037 0.069 0.000 0.784 177 A CB 1.869 21.017 19.000 0.245 0.000 1.350 177 A HN 0.123 nan 8.150 nan 0.000 0.454 178 K N -0.576 119.847 120.400 0.038 0.000 2.495 178 K HA 0.741 5.061 4.320 -0.000 0.000 0.268 178 K C -1.439 175.172 176.600 0.019 0.000 1.008 178 K CA -0.794 55.502 56.287 0.015 0.000 0.882 178 K CB 1.076 33.589 32.500 0.021 0.000 1.443 178 K HN 0.475 nan 8.250 nan 0.000 0.447 179 L N 1.545 122.774 121.223 0.010 0.000 2.452 179 L HA 0.162 4.502 4.340 -0.000 0.000 0.267 179 L C 0.291 177.229 176.870 0.114 0.000 1.188 179 L CA -0.975 53.893 54.840 0.046 0.000 0.821 179 L CB 0.352 42.418 42.059 0.012 0.000 1.102 179 L HN 0.570 nan 8.230 nan 0.000 0.470 180 L N 3.483 124.791 121.223 0.142 0.000 2.678 180 L HA -0.101 4.239 4.340 -0.000 0.000 0.285 180 L C 0.047 176.951 176.870 0.057 0.000 1.233 180 L CA 1.059 55.988 54.840 0.147 0.000 0.920 180 L CB -0.213 41.958 42.059 0.186 0.000 1.176 180 L HN 0.527 nan 8.230 nan 0.000 0.495 181 K N 6.576 126.863 120.400 -0.187 0.000 2.535 181 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 181 K C -1.099 175.119 176.600 -0.637 0.000 0.953 181 K CA -0.547 55.213 56.287 -0.878 0.000 0.863 181 K CB 0.628 32.695 32.500 -0.722 0.000 1.111 181 K HN 0.688 nan 8.250 nan 0.000 0.431 182 I N 4.689 124.878 120.570 -0.636 0.000 2.291 182 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 182 I C 0.563 176.713 176.117 0.055 0.000 1.064 182 I CA -0.463 60.838 61.300 0.002 0.000 1.269 182 I CB 0.805 39.044 38.000 0.398 0.000 1.418 182 I HN 0.599 nan 8.210 nan 0.000 0.485 183 N N 3.732 122.446 118.700 0.023 0.000 2.299 183 N HA 0.052 4.792 4.740 -0.000 0.000 0.187 183 N C 0.148 175.724 175.510 0.110 0.000 1.099 183 N CA 0.151 53.236 53.050 0.059 0.000 0.867 183 N CB 0.597 39.088 38.487 0.006 0.000 0.974 183 N HN 0.716 nan 8.380 nan 0.000 0.477 184 S N -2.580 113.201 115.700 0.135 0.000 2.672 184 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 184 S C 0.631 175.317 174.600 0.143 0.000 1.171 184 S CA -0.600 57.675 58.200 0.125 0.000 0.817 184 S CB 1.168 64.429 63.200 0.101 0.000 1.150 184 S HN -0.114 nan 8.310 nan 0.000 0.478 185 T N 1.251 115.875 114.554 0.117 0.000 2.904 185 T HA 0.116 4.466 4.350 -0.000 0.000 0.267 185 T C 2.096 176.855 174.700 0.098 0.000 1.059 185 T CA 1.409 63.574 62.100 0.109 0.000 1.137 185 T CB -0.798 68.120 68.868 0.083 0.000 0.879 185 T HN 0.844 nan 8.240 nan 0.000 0.467 186 A N 2.041 124.924 122.820 0.105 0.000 1.902 186 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 186 A C 2.092 179.759 177.584 0.138 0.000 1.181 186 A CA 1.709 53.822 52.037 0.126 0.000 0.623 186 A CB -0.598 18.487 19.000 0.142 0.000 0.818 186 A HN 0.314 nan 8.150 nan 0.000 0.443 187 D N -0.515 119.984 120.400 0.164 0.000 2.097 187 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 187 D C 1.852 178.180 176.300 0.047 0.000 0.989 187 D CA 1.227 55.295 54.000 0.113 0.000 0.827 187 D CB -0.450 40.448 40.800 0.164 0.000 0.966 187 D HN 0.320 nan 8.370 nan 0.000 0.456 188 L N 1.183 122.458 121.223 0.086 0.000 2.017 188 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 188 L C 1.373 178.229 176.870 -0.023 0.000 1.073 188 L CA 1.870 56.739 54.840 0.050 0.000 0.745 188 L CB -0.572 41.562 42.059 0.125 0.000 0.894 188 L HN -0.135 nan 8.230 nan 0.000 0.432 189 D N -0.863 119.536 120.400 -0.001 0.000 2.104 189 D HA -0.268 4.372 4.640 -0.000 0.000 0.194 189 D C 2.044 178.291 176.300 -0.089 0.000 0.994 189 D CA 1.834 55.814 54.000 -0.033 0.000 0.830 189 D CB -0.465 40.338 40.800 0.004 0.000 0.959 189 D HN 0.470 nan 8.370 nan 0.000 0.452 190 F N 1.368 121.158 119.950 -0.267 0.000 2.095 190 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 190 F C 2.065 177.669 175.800 -0.326 0.000 1.104 190 F CA 1.224 58.984 58.000 -0.400 0.000 1.232 190 F CB -0.029 38.425 39.000 -0.909 0.000 0.987 190 F HN -0.164 nan 8.300 nan 0.000 0.475 191 I N 0.856 121.104 120.570 -0.537 0.000 2.226 191 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 191 I C 2.368 178.248 176.117 -0.396 0.000 1.100 191 I CA 1.492 62.477 61.300 -0.525 0.000 1.374 191 I CB -1.616 36.233 38.000 -0.251 0.000 1.057 191 I HN 0.389 nan 8.210 nan 0.000 0.413 192 Q N 0.004 119.636 119.800 -0.280 0.000 2.084 192 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 192 Q C 2.258 178.076 176.000 -0.302 0.000 0.978 192 Q CA 1.288 56.950 55.803 -0.235 0.000 0.844 192 Q CB -0.086 28.557 28.738 -0.159 0.000 0.898 192 Q HN 0.540 nan 8.270 nan 0.000 0.426 193 Q N -0.197 119.410 119.800 -0.322 0.000 2.079 193 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 193 Q C 2.126 177.882 176.000 -0.406 0.000 0.974 193 Q CA 1.312 56.920 55.803 -0.326 0.000 0.840 193 Q CB -0.245 28.350 28.738 -0.239 0.000 0.898 193 Q HN 0.366 nan 8.270 nan 0.000 0.430 194 A N 1.180 123.670 122.820 -0.550 0.000 1.877 194 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 194 A C 2.133 179.326 177.584 -0.652 0.000 1.186 194 A CA 1.177 52.837 52.037 -0.628 0.000 0.620 194 A CB -0.672 17.853 19.000 -0.791 0.000 0.822 194 A HN 0.298 nan 8.150 nan 0.000 0.443 195 I N -1.592 118.635 120.570 -0.573 0.000 2.315 195 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 195 I C 1.874 177.777 176.117 -0.356 0.000 1.117 195 I CA 0.869 61.865 61.300 -0.506 0.000 1.404 195 I CB -0.357 37.425 38.000 -0.363 0.000 1.071 195 I HN 0.540 nan 8.210 nan 0.000 0.419 196 S N -0.073 115.391 115.700 -0.392 0.000 4.114 196 S HA -0.358 4.112 4.470 -0.000 0.000 0.618 196 S C 0.662 174.967 174.600 -0.492 0.000 1.937 196 S CA 1.585 59.485 58.200 -0.500 0.000 4.228 196 S CB -1.355 61.610 63.200 -0.392 0.000 0.216 196 S HN 0.414 nan 8.310 nan 0.000 0.528 197 Y N 1.830 122.074 120.300 -0.092 0.000 2.583 197 Y HA 0.470 5.020 4.550 -0.000 0.000 0.294 197 Y C 1.139 176.996 175.900 -0.071 0.000 1.170 197 Y CA 0.340 58.397 58.100 -0.070 0.000 1.265 197 Y CB 0.383 38.801 38.460 -0.070 0.000 1.119 197 Y HN 0.405 nan 8.280 nan 0.000 0.522 198 S N 0.570 116.289 115.700 0.032 0.000 2.564 198 S HA 0.049 4.519 4.470 -0.000 0.000 0.278 198 S C 1.188 175.808 174.600 0.034 0.000 1.333 198 S CA -0.030 58.182 58.200 0.021 0.000 1.048 198 S CB 0.641 63.919 63.200 0.129 0.000 0.900 198 S HN 0.428 nan 8.310 nan 0.000 0.505 199 S N 3.897 119.532 115.700 -0.108 0.000 2.557 199 S HA 0.327 4.797 4.470 -0.000 0.000 0.223 199 S C 0.059 174.628 174.600 -0.051 0.000 0.969 199 S CA -0.624 57.528 58.200 -0.079 0.000 0.927 199 S CB -0.439 62.676 63.200 -0.141 0.000 0.806 199 S HN 0.602 nan 8.310 nan 0.000 0.489 200 F N 3.551 123.496 119.950 -0.010 0.000 2.389 200 F HA 0.421 4.948 4.527 0.000 0.000 0.337 200 F C -2.046 173.637 175.800 -0.195 0.000 1.112 200 F CA -2.408 55.496 58.000 -0.160 0.000 1.192 200 F CB 0.973 39.733 39.000 -0.401 0.000 1.185 200 F HN 0.052 nan 8.300 nan 0.000 0.552 201 P HA 0.282 nan 4.420 nan 0.000 0.292 201 P C -1.350 175.765 177.300 -0.310 0.000 1.283 201 P CA -0.279 62.779 63.100 -0.069 0.000 0.835 201 P CB 1.090 32.565 31.700 -0.375 0.000 1.017 202 F N 1.383 121.417 119.950 0.141 0.000 2.499 202 F HA 0.341 4.868 4.527 -0.000 0.000 0.333 202 F C 0.493 176.438 175.800 0.241 0.000 1.138 202 F CA -0.477 57.615 58.000 0.154 0.000 0.945 202 F CB 0.931 40.051 39.000 0.201 0.000 1.181 202 F HN 0.328 nan 8.300 nan 0.000 0.435 206 L N 2.917 124.497 121.223 0.595 0.000 2.295 206 L HA 0.866 5.206 4.340 -0.000 0.000 0.285 206 L C 0.227 177.193 176.870 0.159 0.000 1.035 206 L CA -0.026 54.884 54.840 0.117 0.000 0.806 206 L CB 1.728 43.608 42.059 -0.298 0.000 1.214 206 L HN 0.393 nan 8.230 nan 0.000 0.426 207 S N 4.289 120.074 115.700 0.141 0.000 2.611 207 S HA 0.910 5.380 4.470 -0.000 0.000 0.268 207 S C -1.169 173.414 174.600 -0.029 0.000 1.156 207 S CA -1.050 57.164 58.200 0.022 0.000 0.817 207 S CB 1.918 64.770 63.200 -0.580 0.000 1.122 207 S HN 0.875 nan 8.310 nan 0.000 0.466 208 R N -0.136 120.225 120.500 -0.232 0.000 2.664 208 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 208 R C 0.330 176.416 176.300 -0.357 0.000 1.046 208 R CA -1.036 54.846 56.100 -0.364 0.000 0.885 208 R CB 1.047 30.982 30.300 -0.608 0.000 1.254 208 R HN 0.694 nan 8.270 nan 0.000 0.465 209 R N 1.053 121.292 120.500 -0.435 0.000 2.073 209 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 209 R C -0.068 176.099 176.300 -0.222 0.000 1.134 209 R CA 2.236 58.087 56.100 -0.416 0.000 0.952 209 R CB -0.005 29.817 30.300 -0.797 0.000 0.850 209 R HN 0.874 nan 8.270 nan 0.000 0.433 210 N N -3.296 115.327 118.700 -0.128 0.000 3.116 210 N HA 0.097 4.837 4.740 -0.000 0.000 0.244 210 N C -2.714 172.744 175.510 -0.087 0.000 1.485 210 N CA -1.318 51.694 53.050 -0.062 0.000 0.884 210 N CB 1.560 40.055 38.487 0.013 0.000 1.415 210 N HN -0.345 nan 8.380 nan 0.000 0.524 211 P HA -0.059 nan 4.420 nan 0.000 0.218 211 P C 1.016 178.235 177.300 -0.136 0.000 1.146 211 P CA 1.439 64.452 63.100 -0.146 0.000 0.813 211 P CB 0.096 31.742 31.700 -0.091 0.000 0.778 212 S N -2.801 112.837 115.700 -0.104 0.000 2.481 212 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 212 S C 0.465 174.878 174.600 -0.311 0.000 0.996 212 S CA 0.746 58.823 58.200 -0.204 0.000 0.942 212 S CB -0.583 62.462 63.200 -0.258 0.000 0.768 212 S HN 0.178 nan 8.310 nan 0.000 0.520 213 Y N 1.951 122.129 120.300 -0.203 0.000 2.352 213 Y HA 0.414 4.964 4.550 -0.000 0.000 0.326 213 Y C -2.127 173.599 175.900 -0.291 0.000 1.166 213 Y CA -2.679 55.295 58.100 -0.210 0.000 1.182 213 Y CB 0.466 38.801 38.460 -0.208 0.000 1.216 213 Y HN -0.013 nan 8.280 nan 0.000 0.474 214 P HA -0.000 nan 4.420 nan 0.000 0.276 214 P C -1.214 175.993 177.300 -0.156 0.000 1.252 214 P CA -0.507 62.521 63.100 -0.119 0.000 0.802 214 P CB 0.886 32.567 31.700 -0.031 0.000 1.035 215 W N 1.647 122.898 121.300 -0.082 0.000 2.419 215 W HA 0.346 5.006 4.660 0.000 0.000 0.312 215 W C 0.043 176.429 176.519 -0.222 0.000 1.323 215 W CA -0.204 57.049 57.345 -0.154 0.000 1.293 215 W CB 0.206 29.553 29.460 -0.188 0.000 1.324 215 W HN 0.089 nan 8.180 nan 0.000 0.512 216 L N 2.845 124.086 121.223 0.030 0.000 2.354 216 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 216 L C -0.252 176.591 176.870 -0.046 0.000 1.008 216 L CA -1.235 53.579 54.840 -0.042 0.000 0.819 216 L CB 1.314 43.402 42.059 0.048 0.000 1.339 216 L HN 0.396 nan 8.230 nan 0.000 0.420 217 W N 0.544 121.962 121.300 0.196 0.000 2.030 217 W HA 0.206 4.866 4.660 -0.000 0.000 0.360 217 W C 1.474 178.113 176.519 0.201 0.000 1.370 217 W CA -0.296 57.177 57.345 0.214 0.000 1.433 217 W CB 0.434 30.003 29.460 0.183 0.000 1.204 217 W HN 0.577 nan 8.180 nan 0.000 0.649 218 E N 0.477 120.992 120.200 0.525 0.000 2.130 218 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 218 E C 1.480 178.235 176.600 0.258 0.000 0.998 218 E CA 1.772 58.394 56.400 0.369 0.000 0.806 218 E CB -0.200 29.692 29.700 0.320 0.000 0.738 218 E HN 0.494 nan 8.360 nan 0.000 0.459 219 D N -1.060 119.491 120.400 0.252 0.000 2.378 219 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 219 D C 1.313 177.714 176.300 0.168 0.000 1.012 219 D CA 0.917 55.023 54.000 0.177 0.000 0.905 219 D CB 0.146 41.032 40.800 0.143 0.000 0.895 219 D HN 0.273 nan 8.370 nan 0.000 0.532 220 G N -0.097 108.824 108.800 0.201 0.000 2.213 220 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 220 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 220 G C 0.412 175.414 174.900 0.170 0.000 0.991 220 G CA 0.289 45.483 45.100 0.156 0.000 0.629 220 G HN 0.853 nan 8.290 nan 0.000 0.517 221 S N 1.789 117.630 115.700 0.235 0.000 2.576 221 S HA 0.630 5.100 4.470 -0.000 0.000 0.276 221 S C -1.568 173.203 174.600 0.284 0.000 1.339 221 S CA -0.475 57.876 58.200 0.251 0.000 1.039 221 S CB 2.109 65.475 63.200 0.278 0.000 0.902 221 S HN 0.464 nan 8.310 nan 0.000 0.516 222 P HA 0.263 nan 4.420 nan 0.000 0.276 222 P C -0.119 177.267 177.300 0.144 0.000 1.252 222 P CA -0.731 62.437 63.100 0.114 0.000 0.802 222 P CB 0.569 32.317 31.700 0.080 0.000 1.035 226 H N 0.330 119.354 119.070 -0.077 0.000 2.820 226 H HA -0.138 4.418 4.556 -0.000 0.000 0.295 226 H C 0.516 175.815 175.328 -0.049 0.000 1.187 226 H CA 1.083 57.098 56.048 -0.055 0.000 1.144 226 H CB -1.464 28.285 29.762 -0.020 0.000 1.354 226 H HN 0.284 nan 8.280 nan 0.000 0.395 227 L N -1.071 120.108 121.223 -0.074 0.000 2.269 227 L HA 0.134 4.474 4.340 -0.000 0.000 0.200 227 L C 0.834 177.762 176.870 0.096 0.000 1.069 227 L CA 1.010 55.849 54.840 -0.002 0.000 0.804 227 L CB 0.233 42.261 42.059 -0.051 0.000 0.987 227 L HN 0.157 nan 8.230 nan 0.000 0.468 228 F N -2.319 117.636 119.950 0.009 0.000 2.693 228 F HA 0.519 5.046 4.527 -0.000 0.000 0.309 228 F C -0.595 175.153 175.800 -0.088 0.000 1.129 228 F CA -1.579 56.398 58.000 -0.038 0.000 0.948 228 F CB 1.070 40.042 39.000 -0.047 0.000 1.315 228 F HN -0.271 nan 8.300 nan 0.000 0.447 229 R N 1.642 122.244 120.500 0.170 0.000 2.368 229 R HA 0.750 5.090 4.340 -0.000 0.000 0.302 229 R C -1.716 174.603 176.300 0.032 0.000 1.002 229 R CA -0.712 55.412 56.100 0.041 0.000 0.929 229 R CB 1.667 31.968 30.300 0.001 0.000 1.073 229 R HN 0.734 nan 8.270 nan 0.000 0.464 230 V N 6.252 126.140 119.914 -0.044 0.000 2.353 230 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 230 V C 0.505 176.537 176.094 -0.104 0.000 1.049 230 V CA -0.341 61.868 62.300 -0.151 0.000 0.896 230 V CB 0.733 32.340 31.823 -0.360 0.000 1.025 230 V HN 0.830 nan 8.190 nan 0.000 0.475 231 R N 2.830 123.204 120.500 -0.211 0.000 2.523 231 R HA 0.808 5.148 4.340 -0.000 0.000 0.229 231 R C 1.010 177.351 176.300 0.068 0.000 1.265 231 R CA 0.037 56.063 56.100 -0.122 0.000 1.081 231 R CB 0.265 30.364 30.300 -0.336 0.000 1.540 231 R HN 0.909 nan 8.270 nan 0.000 0.560 232 G N -0.054 108.883 108.800 0.227 0.000 2.525 232 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 232 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 232 G C -0.500 174.548 174.900 0.247 0.000 1.238 232 G CA -0.181 45.105 45.100 0.309 0.000 0.926 232 G HN 0.790 nan 8.290 nan 0.000 0.574 233 A N 0.452 123.446 122.820 0.290 0.000 2.981 233 A HA 0.569 4.889 4.320 -0.000 0.000 0.280 233 A C 1.584 179.357 177.584 0.316 0.000 1.743 233 A CA 1.117 53.335 52.037 0.302 0.000 1.430 233 A CB -0.622 18.623 19.000 0.409 0.000 1.085 233 A HN 2.264 nan 8.150 nan 0.000 0.597 234 V N -0.265 119.798 119.914 0.250 0.000 3.660 234 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 234 V C 1.533 177.704 176.094 0.128 0.000 1.317 234 V CA 1.425 63.880 62.300 0.259 0.000 1.097 234 V CB -0.301 31.695 31.823 0.288 0.000 0.863 234 V HN 0.788 nan 8.190 nan 0.000 0.438 235 S N 0.148 115.897 115.700 0.082 0.000 2.492 235 S HA 0.124 4.594 4.470 -0.000 0.000 0.218 235 S C 1.113 175.684 174.600 -0.048 0.000 1.016 235 S CA -0.191 58.019 58.200 0.017 0.000 0.916 235 S CB -0.315 62.899 63.200 0.023 0.000 0.791 235 S HN 0.779 nan 8.310 nan 0.000 0.513 236 Q N 1.160 120.904 119.800 -0.093 0.000 2.249 236 Q HA 0.474 4.814 4.340 -0.000 0.000 0.226 236 Q C -0.991 174.770 176.000 -0.399 0.000 0.983 236 Q CA -0.144 55.495 55.803 -0.274 0.000 0.930 236 Q CB -0.023 28.470 28.738 -0.409 0.000 1.193 236 Q HN 0.058 nan 8.270 nan 0.000 0.508 237 T N 1.703 115.985 114.554 -0.453 0.000 2.786 237 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 237 T C -1.067 173.383 174.700 -0.416 0.000 0.992 237 T CA -0.332 61.567 62.100 -0.336 0.000 0.954 237 T CB 0.135 68.908 68.868 -0.158 0.000 0.934 237 T HN 0.352 nan 8.240 nan 0.000 0.440 238 Y N 2.582 122.879 120.300 -0.005 0.000 2.446 238 Y HA 0.335 4.885 4.550 -0.000 0.000 0.338 238 Y C -1.558 174.329 175.900 -0.020 0.000 1.055 238 Y CA -2.553 55.547 58.100 0.000 0.000 1.101 238 Y CB 1.251 39.722 38.460 0.018 0.000 1.221 238 Y HN 0.453 nan 8.280 nan 0.000 0.460 239 P HA -0.155 nan 4.420 nan 0.000 0.215 239 P C 0.854 178.178 177.300 0.040 0.000 1.157 239 P CA 1.682 64.823 63.100 0.067 0.000 0.868 239 P CB 0.262 32.001 31.700 0.065 0.000 0.788 240 S N -1.379 114.352 115.700 0.053 0.000 2.593 240 S HA 0.377 4.847 4.470 -0.000 0.000 0.217 240 S C 1.009 175.588 174.600 -0.036 0.000 0.966 240 S CA 0.510 58.712 58.200 0.003 0.000 0.914 240 S CB -0.669 62.533 63.200 0.003 0.000 0.776 240 S HN 0.466 nan 8.310 nan 0.000 0.523 241 G N 0.952 109.759 108.800 0.011 0.000 2.728 241 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.294 241 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.294 241 G C -0.601 174.328 174.900 0.048 0.000 1.342 241 G CA -0.645 44.435 45.100 -0.032 0.000 0.866 241 G HN 0.265 nan 8.290 nan 0.000 0.534 242 T N 0.006 114.567 114.554 0.011 0.000 2.797 242 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 242 T C -0.156 174.606 174.700 0.103 0.000 0.991 242 T CA -0.013 62.182 62.100 0.158 0.000 0.979 242 T CB 1.421 70.436 68.868 0.246 0.000 0.943 242 T HN 0.922 nan 8.240 nan 0.000 0.444 243 c N 2.279 120.971 118.600 0.152 0.000 2.614 243 c HA 0.927 5.497 4.570 -0.000 0.000 0.320 243 c C 0.507 174.878 174.090 0.468 0.000 1.200 243 c CA -0.866 55.483 56.329 0.034 0.000 1.700 243 c CB 1.107 43.231 42.510 -0.643 0.000 2.275 243 c HN 1.050 nan 8.230 nan 0.000 0.492 244 A N 1.394 124.451 122.820 0.394 0.000 2.324 244 A HA 0.908 5.228 4.320 -0.000 0.000 0.330 244 A C -1.068 176.899 177.584 0.638 0.000 1.165 244 A CA -0.325 51.902 52.037 0.316 0.000 0.813 244 A CB 0.568 19.497 19.000 -0.118 0.000 1.197 244 A HN 1.103 nan 8.150 nan 0.000 0.484 245 Y N -0.193 120.290 120.300 0.305 0.000 2.588 245 Y HA 0.760 5.310 4.550 -0.000 0.000 0.343 245 Y C -0.993 174.998 175.900 0.151 0.000 1.065 245 Y CA -1.418 56.825 58.100 0.238 0.000 1.038 245 Y CB 1.309 39.736 38.460 -0.055 0.000 1.297 245 Y HN 0.652 nan 8.280 nan 0.000 0.467 246 I N 2.431 123.151 120.570 0.251 0.000 2.441 246 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 246 I C -1.282 175.043 176.117 0.346 0.000 0.994 246 I CA -0.648 60.735 61.300 0.138 0.000 1.144 246 I CB 1.611 39.641 38.000 0.050 0.000 1.314 246 I HN 0.896 nan 8.210 nan 0.000 0.445 247 Q N 7.008 126.992 119.800 0.307 0.000 2.263 247 Q HA 0.432 4.772 4.340 -0.000 0.000 0.262 247 Q C -0.760 175.392 176.000 0.253 0.000 0.984 247 Q CA -0.653 55.344 55.803 0.323 0.000 0.813 247 Q CB 1.431 30.359 28.738 0.317 0.000 1.299 247 Q HN 0.757 nan 8.270 nan 0.000 0.428 248 R N 2.547 123.156 120.500 0.181 0.000 3.525 248 R HA -0.277 4.063 4.340 -0.000 0.000 0.276 248 R C 0.704 177.057 176.300 0.088 0.000 1.116 248 R CA 0.824 56.999 56.100 0.125 0.000 0.745 248 R CB -2.072 28.303 30.300 0.125 0.000 1.185 248 R HN 1.185 nan 8.270 nan 0.000 0.454 249 G N -1.934 106.897 108.800 0.051 0.000 2.234 249 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 249 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 249 G C 0.188 175.063 174.900 -0.042 0.000 0.987 249 G CA 0.339 45.431 45.100 -0.013 0.000 0.625 249 G HN 0.935 nan 8.290 nan 0.000 0.532 250 A N -0.396 122.414 122.820 -0.016 0.000 2.320 250 A HA 0.833 5.153 4.320 -0.000 0.000 0.334 250 A C 0.001 177.385 177.584 -0.333 0.000 1.147 250 A CA -0.080 51.842 52.037 -0.191 0.000 0.820 250 A CB 1.911 20.758 19.000 -0.255 0.000 1.218 250 A HN 1.106 nan 8.150 nan 0.000 0.482 251 V N 1.970 121.568 119.914 -0.526 0.000 2.407 251 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 251 V C -0.974 174.681 176.094 -0.733 0.000 1.037 251 V CA -0.047 61.918 62.300 -0.558 0.000 0.900 251 V CB 0.194 31.631 31.823 -0.644 0.000 0.983 251 V HN 0.751 nan 8.190 nan 0.000 0.459 252 Y N 1.969 121.910 120.300 -0.597 0.000 2.570 252 Y HA 0.783 5.333 4.550 -0.000 0.000 0.345 252 Y C 0.320 175.978 175.900 -0.403 0.000 1.014 252 Y CA -0.897 56.875 58.100 -0.547 0.000 1.063 252 Y CB 1.997 40.010 38.460 -0.744 0.000 1.272 252 Y HN 0.669 nan 8.280 nan 0.000 0.477 253 A N 1.670 124.556 122.820 0.110 0.000 2.317 253 A HA 0.782 5.102 4.320 -0.000 0.000 0.327 253 A C -0.721 177.133 177.584 0.451 0.000 1.178 253 A CA -0.441 51.779 52.037 0.304 0.000 0.817 253 A CB 0.791 20.049 19.000 0.430 0.000 1.189 253 A HN 0.820 nan 8.150 nan 0.000 0.489 254 E N 1.275 121.784 120.200 0.515 0.000 2.437 254 E HA 0.246 4.596 4.350 -0.000 0.000 0.280 254 E C -0.845 175.860 176.600 0.175 0.000 1.044 254 E CA -0.931 55.686 56.400 0.361 0.000 0.826 254 E CB 0.701 30.615 29.700 0.357 0.000 1.358 254 E HN 0.628 nan 8.360 nan 0.000 0.459 255 N N 0.451 118.959 118.700 -0.320 0.000 2.365 255 N HA -0.061 4.679 4.740 -0.000 0.000 0.265 255 N C 0.459 175.941 175.510 -0.048 0.000 1.288 255 N CA -0.087 52.603 53.050 -0.600 0.000 0.869 255 N CB 0.357 38.302 38.487 -0.905 0.000 1.071 255 N HN 0.514 nan 8.380 nan 0.000 0.480 256 c N 3.389 121.963 118.600 -0.042 0.000 2.409 256 c HA -0.108 4.462 4.570 -0.000 0.000 0.288 256 c C 2.355 176.470 174.090 0.043 0.000 1.395 256 c CA 0.113 56.397 56.329 -0.075 0.000 1.792 256 c CB -1.298 41.079 42.510 -0.220 0.000 1.847 256 c HN 0.795 nan 8.230 nan 0.000 0.534 257 I N 0.137 120.731 120.570 0.040 0.000 2.928 257 I HA 0.016 4.186 4.170 -0.000 0.000 0.266 257 I C 0.948 177.138 176.117 0.122 0.000 1.234 257 I CA 0.477 61.817 61.300 0.066 0.000 1.483 257 I CB 0.033 38.045 38.000 0.021 0.000 1.097 257 I HN 0.245 nan 8.210 nan 0.000 0.455 258 L N 1.021 122.343 121.223 0.165 0.000 2.476 258 L HA 0.239 4.579 4.340 -0.000 0.000 0.264 258 L C 0.462 177.480 176.870 0.247 0.000 1.224 258 L CA -0.384 54.533 54.840 0.129 0.000 0.821 258 L CB 0.304 42.374 42.059 0.019 0.000 1.101 258 L HN 0.049 nan 8.230 nan 0.000 0.488 259 A N 0.991 123.826 122.820 0.025 0.000 2.325 259 A HA 0.886 5.206 4.320 -0.000 0.000 0.333 259 A C -0.484 176.900 177.584 -0.333 0.000 1.155 259 A CA -0.001 52.018 52.037 -0.031 0.000 0.814 259 A CB 1.353 20.277 19.000 -0.126 0.000 1.206 259 A HN 0.826 nan 8.150 nan 0.000 0.482 260 A N 0.735 123.315 122.820 -0.399 0.000 2.586 260 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 260 A C -0.919 176.330 177.584 -0.558 0.000 1.086 260 A CA -0.655 50.951 52.037 -0.717 0.000 0.665 260 A CB 0.167 18.379 19.000 -1.313 0.000 1.279 260 A HN 0.698 nan 8.150 nan 0.000 0.423 261 F N 1.155 120.782 119.950 -0.539 0.000 2.299 261 F HA 0.574 5.101 4.527 0.000 0.000 0.293 261 F C 1.460 177.254 175.800 -0.011 0.000 1.252 261 F CA 1.340 59.129 58.000 -0.350 0.000 1.160 261 F CB 1.086 39.694 39.000 -0.653 0.000 1.405 261 F HN 0.793 nan 8.300 nan 0.000 0.517 262 S N -0.543 115.419 115.700 0.436 0.000 2.596 262 S HA 0.741 5.211 4.470 -0.000 0.000 0.270 262 S C -1.281 173.500 174.600 0.301 0.000 1.155 262 S CA -0.960 57.494 58.200 0.423 0.000 0.827 262 S CB 1.610 65.010 63.200 0.334 0.000 1.130 262 S HN 0.413 nan 8.310 nan 0.000 0.467 263 I N 1.038 121.700 120.570 0.153 0.000 2.436 263 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 263 I C -0.686 175.402 176.117 -0.048 0.000 1.010 263 I CA -0.520 60.707 61.300 -0.122 0.000 1.098 263 I CB 1.550 39.383 38.000 -0.278 0.000 1.266 263 I HN 0.707 nan 8.210 nan 0.000 0.434 264 c N 4.547 123.075 118.600 -0.120 0.000 2.399 264 c HA 0.719 5.289 4.570 -0.000 0.000 0.348 264 c C -0.208 173.894 174.090 0.020 0.000 1.183 264 c CA -0.497 55.813 56.329 -0.031 0.000 2.023 264 c CB 1.253 43.749 42.510 -0.023 0.000 2.361 264 c HN 0.816 nan 8.230 nan 0.000 0.521 265 Q N 1.403 121.241 119.800 0.063 0.000 2.377 265 Q HA 0.778 5.118 4.340 -0.000 0.000 0.279 265 Q C -1.582 174.412 176.000 -0.011 0.000 1.049 265 Q CA -0.776 54.990 55.803 -0.063 0.000 0.825 265 Q CB 1.904 30.400 28.738 -0.402 0.000 1.401 265 Q HN 0.848 nan 8.270 nan 0.000 0.404 266 K N 0.265 120.620 120.400 -0.075 0.000 2.533 266 K HA 0.603 4.923 4.320 -0.000 0.000 0.272 266 K C -1.318 175.180 176.600 -0.170 0.000 0.985 266 K CA -1.229 54.980 56.287 -0.130 0.000 0.876 266 K CB 1.552 33.929 32.500 -0.205 0.000 1.452 266 K HN 0.259 nan 8.250 nan 0.000 0.439 267 K N 0.987 121.301 120.400 -0.143 0.000 2.436 267 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 267 K C -0.397 176.113 176.600 -0.149 0.000 0.999 267 K CA 0.348 56.563 56.287 -0.120 0.000 0.980 267 K CB 0.830 33.273 32.500 -0.095 0.000 0.919 267 K HN 0.731 nan 8.250 nan 0.000 0.484 268 A N 2.963 125.714 122.820 -0.116 0.000 2.304 268 A HA 0.220 4.540 4.320 -0.000 0.000 0.271 268 A C -0.107 177.357 177.584 -0.198 0.000 1.091 268 A CA -0.445 51.483 52.037 -0.181 0.000 0.812 268 A CB 0.199 19.086 19.000 -0.190 0.000 1.056 268 A HN 0.721 nan 8.150 nan 0.000 0.489 269 N N 0.962 119.510 118.700 -0.253 0.000 2.448 269 N HA 0.364 5.104 4.740 -0.000 0.000 0.250 269 N C -1.307 174.070 175.510 -0.221 0.000 1.136 269 N CA 0.272 53.196 53.050 -0.211 0.000 0.953 269 N CB -0.642 37.721 38.487 -0.207 0.000 1.251 269 N HN 0.490 nan 8.380 nan 0.000 0.502 270 L N 2.572 123.702 121.223 -0.155 0.000 2.376 270 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 270 L C 0.837 177.662 176.870 -0.075 0.000 0.987 270 L CA -0.927 53.840 54.840 -0.121 0.000 0.828 270 L CB 2.045 44.061 42.059 -0.071 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