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 1ijk_1_C DATA FIRST_RESID 201 DATA SEQUENCE DcPPDWSSYE GHcYRFFKEW MHWDDAEEFc TEQQTGAHLV SFQSKEEADF DATA SEQUENCE VRSLXXXXXX GDVVWIGLSD VWNKCRFEWT DGMEFDYDDY YLIAEYEcVA DATA SEQUENCE SKPTNNKWWI IPcTRFKNFV cEFQA 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 201 D HA 0.000 nan 4.640 nan 0.000 0.175 201 D C 0.000 176.287 176.300 -0.021 0.000 2.045 201 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 201 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 202 c N 1.479 120.082 118.600 0.006 0.000 2.407 202 c HA 0.789 5.359 4.570 -0.000 0.000 0.366 202 c C -1.700 172.420 174.090 0.050 0.000 1.213 202 c CA -1.031 55.299 56.329 0.000 0.000 2.011 202 c CB 1.004 43.539 42.510 0.042 0.000 2.306 202 c HN 0.195 nan 8.230 nan 0.000 0.527 203 P HA 0.254 nan 4.420 nan 0.000 0.274 203 P C -2.674 174.731 177.300 0.175 0.000 1.264 203 P CA -0.507 62.621 63.100 0.047 0.000 0.795 203 P CB -0.502 31.148 31.700 -0.084 0.000 1.064 204 P HA 0.055 nan 4.420 nan 0.000 0.271 204 P C -0.099 177.383 177.300 0.304 0.000 1.216 204 P CA 0.603 63.823 63.100 0.200 0.000 0.776 204 P CB 0.233 32.019 31.700 0.142 0.000 0.881 205 D N -1.180 119.346 120.400 0.211 0.000 2.154 205 D HA -0.154 4.486 4.640 -0.000 0.000 0.165 205 D C -0.071 176.305 176.300 0.127 0.000 1.405 205 D CA 1.362 55.441 54.000 0.131 0.000 1.308 205 D CB -1.287 39.565 40.800 0.086 0.000 1.265 205 D HN 0.342 nan 8.370 nan 0.000 0.498 206 W N 1.555 122.894 121.300 0.065 0.000 1.966 206 W HA 0.495 5.155 4.660 -0.000 0.000 0.367 206 W C 0.943 177.533 176.519 0.117 0.000 1.451 206 W CA 0.173 57.581 57.345 0.104 0.000 1.538 206 W CB 0.452 30.023 29.460 0.186 0.000 1.251 206 W HN -0.274 nan 8.180 nan 0.000 0.671 207 S N -0.145 115.833 115.700 0.463 0.000 2.599 207 S HA 0.665 5.135 4.470 -0.000 0.000 0.294 207 S C -1.001 173.845 174.600 0.410 0.000 1.094 207 S CA -0.910 57.522 58.200 0.387 0.000 0.931 207 S CB 1.798 65.224 63.200 0.376 0.000 1.093 207 S HN 0.257 nan 8.310 nan 0.000 0.488 208 S N 1.303 117.173 115.700 0.283 0.000 2.532 208 S HA 0.771 5.240 4.470 -0.000 0.000 0.301 208 S C -1.692 172.840 174.600 -0.114 0.000 1.083 208 S CA -0.567 57.693 58.200 0.101 0.000 1.025 208 S CB 1.222 64.451 63.200 0.048 0.000 1.056 208 S HN 0.654 nan 8.310 nan 0.000 0.494 209 Y N 1.386 121.408 120.300 -0.463 0.000 2.333 209 Y HA 0.226 4.776 4.550 -0.000 0.000 0.319 209 Y C -0.859 174.826 175.900 -0.358 0.000 1.200 209 Y CA -0.723 56.946 58.100 -0.718 0.000 1.084 209 Y CB 0.648 38.017 38.460 -1.819 0.000 1.268 209 Y HN 0.731 nan 8.280 nan 0.000 0.422 210 E N 4.470 124.236 120.200 -0.723 0.000 2.160 210 E HA -0.232 4.117 4.350 -0.000 0.000 0.180 210 E C 1.211 177.519 176.600 -0.487 0.000 1.452 210 E CA 1.715 57.747 56.400 -0.613 0.000 0.683 210 E CB -1.322 27.898 29.700 -0.800 0.000 1.072 210 E HN 1.437 nan 8.360 nan 0.000 0.332 211 G N 0.204 108.798 108.800 -0.343 0.000 2.205 211 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 211 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 211 G C 0.144 174.867 174.900 -0.295 0.000 0.977 211 G CA 1.236 46.147 45.100 -0.315 0.000 0.652 211 G HN 0.647 nan 8.290 nan 0.000 0.539 212 H N -1.097 117.918 119.070 -0.091 0.000 2.472 212 H HA 0.568 5.123 4.556 -0.000 0.000 0.338 212 H C -0.140 175.239 175.328 0.086 0.000 1.133 212 H CA -0.777 55.280 56.048 0.015 0.000 1.216 212 H CB 1.447 31.379 29.762 0.283 0.000 1.497 212 H HN 0.241 nan 8.280 nan 0.000 0.500 213 c N 3.806 122.431 118.600 0.041 0.000 2.303 213 c HA 0.397 4.967 4.570 -0.000 0.000 0.326 213 c C -0.609 173.922 174.090 0.734 0.000 1.285 213 c CA -0.813 55.614 56.329 0.164 0.000 1.675 213 c CB -1.140 40.976 42.510 -0.657 0.000 2.289 213 c HN 0.630 nan 8.230 nan 0.000 0.512 214 Y N 0.807 121.442 120.300 0.559 0.000 2.675 214 Y HA 0.817 5.367 4.550 -0.000 0.000 0.328 214 Y C 0.421 176.467 175.900 0.244 0.000 1.092 214 Y CA -1.555 56.848 58.100 0.506 0.000 1.190 214 Y CB 0.892 39.689 38.460 0.562 0.000 1.350 214 Y HN 0.610 nan 8.280 nan 0.000 0.525 215 R N 1.450 121.994 120.500 0.073 0.000 4.706 215 R HA 0.151 4.491 4.340 -0.000 0.000 0.289 215 R C -2.133 173.884 176.300 -0.472 0.000 0.971 215 R CA -0.409 55.426 56.100 -0.443 0.000 1.370 215 R CB 0.226 29.722 30.300 -1.339 0.000 1.266 215 R HN 0.546 nan 8.270 nan 0.000 0.563 216 F N 5.154 124.819 119.950 -0.475 0.000 2.459 216 F HA 0.505 5.032 4.527 -0.000 0.000 0.346 216 F C -1.273 174.100 175.800 -0.713 0.000 1.128 216 F CA 0.231 57.971 58.000 -0.433 0.000 1.268 216 F CB 0.492 39.308 39.000 -0.307 0.000 1.161 216 F HN 0.372 nan 8.300 nan 0.000 0.583 217 F N 3.742 122.769 119.950 -1.539 0.000 2.539 217 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 217 F C 0.475 175.224 175.800 -1.751 0.000 1.148 217 F CA -0.808 56.311 58.000 -1.467 0.000 0.940 217 F CB 1.437 39.571 39.000 -1.442 0.000 1.194 217 F HN 0.584 nan 8.300 nan 0.000 0.438 218 K N 2.903 122.624 120.400 -1.132 0.000 3.165 218 K HA 0.269 4.588 4.320 -0.000 0.000 0.270 218 K C -0.054 176.263 176.600 -0.471 0.000 1.111 218 K CA 0.065 55.882 56.287 -0.783 0.000 1.216 218 K CB -0.898 31.423 32.500 -0.299 0.000 1.229 218 K HN 0.754 nan 8.250 nan 0.000 0.435 219 E N -0.316 119.563 120.200 -0.535 0.000 2.183 219 E HA 0.309 4.659 4.350 -0.000 0.000 0.271 219 E C -0.905 175.635 176.600 -0.101 0.000 0.919 219 E CA -0.914 55.384 56.400 -0.169 0.000 0.781 219 E CB 1.328 30.867 29.700 -0.269 0.000 1.140 219 E HN 0.526 nan 8.360 nan 0.000 0.402 220 W N 4.997 126.311 121.300 0.024 0.000 2.357 220 W HA 0.314 4.973 4.660 -0.000 0.000 0.317 220 W C -0.283 176.410 176.519 0.290 0.000 1.101 220 W CA -0.254 57.183 57.345 0.153 0.000 1.380 220 W CB 0.426 29.929 29.460 0.073 0.000 1.266 220 W HN 0.339 nan 8.180 nan 0.000 0.419 221 M N 1.871 121.720 119.600 0.416 0.000 2.667 221 M HA 0.252 4.732 4.480 -0.000 0.000 0.286 221 M C -0.544 175.814 176.300 0.097 0.000 1.270 221 M CA -1.107 54.306 55.300 0.189 0.000 0.826 221 M CB 2.496 35.005 32.600 -0.152 0.000 1.743 221 M HN 0.290 nan 8.290 nan 0.000 0.460 222 H N -2.022 116.999 119.070 -0.081 0.000 2.488 222 H HA 0.203 4.759 4.556 -0.000 0.000 0.347 222 H C 0.301 175.482 175.328 -0.246 0.000 1.174 222 H CA -0.844 55.156 56.048 -0.081 0.000 1.307 222 H CB 0.340 29.911 29.762 -0.318 0.000 1.517 222 H HN 0.823 nan 8.280 nan 0.000 0.554 223 W N 2.024 122.864 121.300 -0.766 0.000 2.269 223 W HA -0.341 4.319 4.660 -0.000 0.000 0.336 223 W C 1.482 177.661 176.519 -0.566 0.000 1.333 223 W CA 2.617 59.177 57.345 -1.309 0.000 1.299 223 W CB -0.162 28.342 29.460 -1.594 0.000 1.126 223 W HN 0.756 nan 8.180 nan 0.000 0.474 224 D N -0.499 119.937 120.400 0.059 0.000 2.182 224 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 224 D C 1.506 177.730 176.300 -0.127 0.000 0.986 224 D CA 1.884 55.929 54.000 0.074 0.000 0.847 224 D CB -0.366 40.572 40.800 0.231 0.000 0.942 224 D HN 0.259 nan 8.370 nan 0.000 0.467 225 D N 0.149 120.487 120.400 -0.103 0.000 2.137 225 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 225 D C 2.053 178.093 176.300 -0.434 0.000 0.970 225 D CA 0.931 54.794 54.000 -0.229 0.000 0.837 225 D CB -0.211 40.355 40.800 -0.389 0.000 0.981 225 D HN 0.063 nan 8.370 nan 0.000 0.475 226 A N 0.852 123.230 122.820 -0.737 0.000 1.883 226 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 226 A C 2.137 179.149 177.584 -0.953 0.000 1.186 226 A CA 2.127 53.352 52.037 -1.353 0.000 0.624 226 A CB -0.668 17.457 19.000 -1.459 0.000 0.822 226 A HN 0.187 nan 8.150 nan 0.000 0.444 227 E N 0.172 119.795 120.200 -0.962 0.000 2.051 227 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 227 E C 1.983 178.367 176.600 -0.360 0.000 0.991 227 E CA 1.904 57.840 56.400 -0.772 0.000 0.799 227 E CB -0.367 28.588 29.700 -1.241 0.000 0.748 227 E HN 0.709 nan 8.360 nan 0.000 0.449 228 E N -0.971 119.060 120.200 -0.281 0.000 2.031 228 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 228 E C 2.039 178.575 176.600 -0.108 0.000 0.994 228 E CA 1.166 57.484 56.400 -0.137 0.000 0.800 228 E CB -0.450 29.203 29.700 -0.079 0.000 0.752 228 E HN 0.386 nan 8.360 nan 0.000 0.447 229 F N 1.343 121.138 119.950 -0.259 0.000 2.087 229 F HA -0.334 4.193 4.527 -0.000 0.000 0.299 229 F C 2.393 178.101 175.800 -0.153 0.000 1.100 229 F CA 1.874 59.748 58.000 -0.211 0.000 1.226 229 F CB -0.537 38.315 39.000 -0.248 0.000 0.983 229 F HN 0.192 nan 8.300 nan 0.000 0.479 230 c N 0.240 118.865 118.600 0.041 0.000 2.413 230 c HA -0.242 4.328 4.570 -0.000 0.000 0.277 230 c C 2.994 177.029 174.090 -0.091 0.000 1.228 230 c CA 2.054 58.425 56.329 0.071 0.000 1.731 230 c CB -1.601 40.975 42.510 0.111 0.000 2.042 230 c HN 0.727 nan 8.230 nan 0.000 0.468 231 T N -0.529 113.925 114.554 -0.166 0.000 2.929 231 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 231 T C 1.218 175.782 174.700 -0.227 0.000 1.085 231 T CA 1.673 63.633 62.100 -0.233 0.000 1.125 231 T CB -0.545 68.206 68.868 -0.195 0.000 0.874 231 T HN 0.702 nan 8.240 nan 0.000 0.494 232 E N 0.333 120.385 120.200 -0.246 0.000 2.489 232 E HA 0.021 4.370 4.350 -0.000 0.000 0.193 232 E C 2.168 178.594 176.600 -0.289 0.000 1.057 232 E CA 0.015 56.260 56.400 -0.259 0.000 0.866 232 E CB 0.096 29.634 29.700 -0.270 0.000 0.916 232 E HN 0.509 nan 8.360 nan 0.000 0.500 233 Q N 0.319 119.952 119.800 -0.278 0.000 1.937 233 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 233 Q C 0.723 176.578 176.000 -0.241 0.000 0.977 233 Q CA 1.097 56.808 55.803 -0.154 0.000 0.836 233 Q CB 0.176 29.027 28.738 0.189 0.000 0.899 233 Q HN 0.151 nan 8.270 nan 0.000 0.437 234 Q N -0.090 119.451 119.800 -0.432 0.000 2.399 234 Q HA 0.363 4.703 4.340 -0.000 0.000 0.276 234 Q C -0.841 174.817 176.000 -0.569 0.000 1.098 234 Q CA -0.368 55.010 55.803 -0.707 0.000 0.827 234 Q CB 1.438 29.189 28.738 -1.644 0.000 1.386 234 Q HN 0.030 nan 8.270 nan 0.000 0.443 235 T N 1.239 115.534 114.554 -0.432 0.000 2.754 235 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 235 T C 0.820 175.371 174.700 -0.249 0.000 0.923 235 T CA 1.260 63.198 62.100 -0.270 0.000 1.164 235 T CB -0.424 68.347 68.868 -0.163 0.000 0.873 235 T HN 0.796 nan 8.240 nan 0.000 0.537 236 G N 2.540 111.201 108.800 -0.232 0.000 2.143 236 G HA2 0.050 4.010 3.960 -0.000 0.000 0.175 236 G HA3 0.050 4.010 3.960 -0.000 0.000 0.175 236 G C 0.070 174.882 174.900 -0.146 0.000 1.004 236 G CA -0.326 44.702 45.100 -0.119 0.000 0.671 236 G HN 1.042 nan 8.290 nan 0.000 0.512 237 A N 0.786 123.404 122.820 -0.338 0.000 2.305 237 A HA 0.866 5.186 4.320 -0.000 0.000 0.322 237 A C 0.064 177.420 177.584 -0.380 0.000 1.187 237 A CA -0.377 51.560 52.037 -0.167 0.000 0.825 237 A CB 0.899 19.821 19.000 -0.130 0.000 1.164 237 A HN 0.442 nan 8.150 nan 0.000 0.498 238 H N 0.798 119.937 119.070 0.114 0.000 2.960 238 H HA 0.433 4.989 4.556 -0.000 0.000 0.303 238 H C -0.675 174.685 175.328 0.053 0.000 1.412 238 H CA -0.714 55.357 56.048 0.039 0.000 1.227 238 H CB 1.079 30.854 29.762 0.023 0.000 1.912 238 H HN 0.556 nan 8.280 nan 0.000 0.583 239 L N 1.370 122.664 121.223 0.119 0.000 2.426 239 L HA 0.022 4.362 4.340 -0.000 0.000 0.271 239 L C 0.962 177.888 176.870 0.092 0.000 1.169 239 L CA -0.144 54.730 54.840 0.057 0.000 0.836 239 L CB 0.790 42.772 42.059 -0.127 0.000 1.112 239 L HN 0.233 nan 8.230 nan 0.000 0.465 240 V N 3.758 123.735 119.914 0.105 0.000 3.098 240 V HA -0.043 4.077 4.120 -0.000 0.000 0.298 240 V C 0.313 176.413 176.094 0.011 0.000 1.200 240 V CA 0.562 62.907 62.300 0.075 0.000 1.321 240 V CB 1.183 33.142 31.823 0.227 0.000 0.947 240 V HN 0.945 nan 8.190 nan 0.000 0.513 241 S N 6.540 122.295 115.700 0.092 0.000 2.619 241 S HA 0.572 5.041 4.470 -0.000 0.000 0.280 241 S C -1.004 173.834 174.600 0.396 0.000 1.150 241 S CA -0.725 57.514 58.200 0.065 0.000 0.978 241 S CB 1.089 64.317 63.200 0.047 0.000 1.041 241 S HN 0.540 nan 8.310 nan 0.000 0.485 242 F N 2.436 122.460 119.950 0.123 0.000 2.391 242 F HA 0.349 4.875 4.527 -0.000 0.000 0.359 242 F C 1.240 177.192 175.800 0.255 0.000 1.122 242 F CA -1.015 57.131 58.000 0.243 0.000 1.120 242 F CB 1.305 40.517 39.000 0.354 0.000 1.142 242 F HN 0.550 nan 8.300 nan 0.000 0.483 243 Q N 2.095 122.135 119.800 0.400 0.000 2.247 243 Q HA 0.137 4.477 4.340 -0.000 0.000 0.204 243 Q C -0.208 175.936 176.000 0.239 0.000 0.872 243 Q CA -0.012 55.957 55.803 0.276 0.000 0.951 243 Q CB 0.753 29.620 28.738 0.215 0.000 1.099 243 Q HN 0.732 nan 8.270 nan 0.000 0.501 244 S N -2.126 113.736 115.700 0.270 0.000 2.633 244 S HA 0.265 4.735 4.470 -0.000 0.000 0.271 244 S C 0.262 174.972 174.600 0.183 0.000 1.112 244 S CA -0.811 57.505 58.200 0.194 0.000 0.828 244 S CB 1.672 64.963 63.200 0.153 0.000 1.086 244 S HN 0.003 nan 8.310 nan 0.000 0.461 245 K N 0.689 121.167 120.400 0.129 0.000 2.009 245 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 245 K C 1.458 178.080 176.600 0.036 0.000 1.049 245 K CA 2.275 58.619 56.287 0.094 0.000 0.929 245 K CB -0.492 32.047 32.500 0.065 0.000 0.714 245 K HN 0.599 nan 8.250 nan 0.000 0.440 246 E N 0.969 121.205 120.200 0.059 0.000 2.113 246 E HA -0.271 4.078 4.350 -0.000 0.000 0.210 246 E C 1.793 178.389 176.600 -0.007 0.000 1.040 246 E CA 1.965 58.397 56.400 0.054 0.000 0.847 246 E CB -0.240 29.540 29.700 0.134 0.000 0.755 246 E HN 0.476 nan 8.360 nan 0.000 0.459 247 E N -0.375 119.865 120.200 0.067 0.000 2.118 247 E HA -0.238 4.111 4.350 -0.000 0.000 0.195 247 E C 1.912 178.310 176.600 -0.336 0.000 0.992 247 E CA 1.069 57.486 56.400 0.029 0.000 0.804 247 E CB -0.121 29.728 29.700 0.247 0.000 0.741 247 E HN 0.287 nan 8.360 nan 0.000 0.458 248 A N 1.238 123.731 122.820 -0.545 0.000 1.877 248 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 248 A C 1.690 179.044 177.584 -0.383 0.000 1.186 248 A CA 1.996 53.495 52.037 -0.896 0.000 0.620 248 A CB -0.663 18.096 19.000 -0.402 0.000 0.822 248 A HN 0.306 nan 8.150 nan 0.000 0.443 249 D N -0.935 119.337 120.400 -0.213 0.000 2.116 249 D HA -0.201 4.438 4.640 -0.000 0.000 0.193 249 D C 1.545 177.720 176.300 -0.209 0.000 0.998 249 D CA 1.669 55.578 54.000 -0.153 0.000 0.836 249 D CB -0.421 40.319 40.800 -0.100 0.000 0.951 249 D HN 0.525 nan 8.370 nan 0.000 0.449 250 F N 0.896 120.585 119.950 -0.436 0.000 2.216 250 F HA -0.166 4.360 4.527 -0.000 0.000 0.300 250 F C 1.885 177.467 175.800 -0.364 0.000 1.085 250 F CA 0.894 58.573 58.000 -0.535 0.000 1.326 250 F CB 0.017 38.364 39.000 -1.087 0.000 1.027 250 F HN -0.162 nan 8.300 nan 0.000 0.497 251 V N 1.164 120.946 119.914 -0.220 0.000 2.453 251 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 251 V C 2.577 178.567 176.094 -0.173 0.000 1.048 251 V CA 1.966 64.223 62.300 -0.071 0.000 1.049 251 V CB -0.841 31.087 31.823 0.176 0.000 0.672 251 V HN 0.343 nan 8.190 nan 0.000 0.457 252 R N 0.400 120.793 120.500 -0.180 0.000 2.120 252 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 252 R C 2.501 178.650 176.300 -0.252 0.000 1.123 252 R CA 1.750 57.750 56.100 -0.167 0.000 0.975 252 R CB -0.403 29.829 30.300 -0.113 0.000 0.866 252 R HN 0.485 nan 8.270 nan 0.000 0.446 253 S N 0.193 115.691 115.700 -0.336 0.000 2.419 253 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 253 S C 1.139 175.496 174.600 -0.405 0.000 1.016 253 S CA 0.429 58.400 58.200 -0.382 0.000 0.974 253 S CB -0.098 62.797 63.200 -0.508 0.000 0.786 253 S HN 0.233 nan 8.310 nan 0.000 0.492 262 D N -2.463 117.888 120.400 -0.080 0.000 2.531 262 D HA -0.246 4.394 4.640 -0.000 0.000 0.176 262 D C 0.759 176.968 176.300 -0.152 0.000 1.217 262 D CA 2.618 56.545 54.000 -0.121 0.000 1.125 262 D CB -1.167 39.540 40.800 -0.155 0.000 1.148 262 D HN 1.459 nan 8.370 nan 0.000 0.430 263 V N -2.556 117.245 119.914 -0.188 0.000 2.789 263 V HA 0.824 4.943 4.120 -0.000 0.000 0.311 263 V C 0.017 175.976 176.094 -0.225 0.000 1.073 263 V CA -0.857 61.326 62.300 -0.195 0.000 0.921 263 V CB 2.401 34.065 31.823 -0.265 0.000 1.009 263 V HN 0.306 nan 8.190 nan 0.000 0.426 264 V N -0.173 119.659 119.914 -0.137 0.000 2.715 264 V HA 0.680 4.799 4.120 -0.000 0.000 0.310 264 V C -0.474 175.627 176.094 0.012 0.000 1.054 264 V CA -1.003 61.256 62.300 -0.067 0.000 0.928 264 V CB 1.524 33.391 31.823 0.074 0.000 1.007 264 V HN 1.018 nan 8.190 nan 0.000 0.437 265 W N 3.597 124.952 121.300 0.092 0.000 2.216 265 W HA 0.615 5.275 4.660 -0.000 0.000 0.326 265 W C 0.367 176.892 176.519 0.010 0.000 1.319 265 W CA -0.507 56.878 57.345 0.066 0.000 1.213 265 W CB 0.995 30.439 29.460 -0.027 0.000 1.171 265 W HN 0.797 nan 8.180 nan 0.000 0.557 266 I N -0.258 120.484 120.570 0.287 0.000 3.170 266 I HA 0.726 4.896 4.170 -0.000 0.000 0.312 266 I C 1.000 177.212 176.117 0.157 0.000 1.085 266 I CA -1.360 59.931 61.300 -0.015 0.000 0.999 266 I CB 1.510 39.206 38.000 -0.507 0.000 1.233 266 I HN 0.508 nan 8.210 nan 0.000 0.467 267 G N 3.095 111.912 108.800 0.028 0.000 3.324 267 G HA2 0.283 4.243 3.960 -0.000 0.000 0.232 267 G HA3 0.283 4.243 3.960 -0.000 0.000 0.232 267 G C -0.058 174.932 174.900 0.149 0.000 1.213 267 G CA -0.022 45.190 45.100 0.186 0.000 1.637 267 G HN 0.387 nan 8.290 nan 0.000 0.572 268 L N 0.927 122.181 121.223 0.051 0.000 2.343 268 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 268 L C -0.103 176.356 176.870 -0.684 0.000 0.996 268 L CA -0.534 54.167 54.840 -0.232 0.000 0.831 268 L CB 2.024 43.966 42.059 -0.196 0.000 1.232 268 L HN 0.159 nan 8.230 nan 0.000 0.413 269 S N 1.463 116.630 115.700 -0.888 0.000 2.600 269 S HA 0.381 4.850 4.470 -0.000 0.000 0.300 269 S C -0.087 174.073 174.600 -0.733 0.000 1.087 269 S CA -0.378 57.029 58.200 -1.322 0.000 0.965 269 S CB 1.485 63.529 63.200 -1.926 0.000 1.089 269 S HN 0.747 nan 8.310 nan 0.000 0.496 270 D N 1.626 121.608 120.400 -0.696 0.000 2.704 270 D HA -0.139 4.501 4.640 -0.000 0.000 0.232 270 D C 1.008 177.122 176.300 -0.309 0.000 1.183 270 D CA 1.027 54.831 54.000 -0.327 0.000 0.647 270 D CB -1.352 39.435 40.800 -0.022 0.000 1.013 270 D HN 0.807 nan 8.370 nan 0.000 0.415 271 V N -3.145 116.460 119.914 -0.515 0.000 3.186 271 V HA -0.041 4.079 4.120 -0.000 0.000 0.270 271 V C 1.826 177.571 176.094 -0.581 0.000 1.149 271 V CA 1.515 63.443 62.300 -0.620 0.000 1.160 271 V CB -0.897 30.389 31.823 -0.894 0.000 0.758 271 V HN 0.483 nan 8.190 nan 0.000 0.516 272 W N -0.821 120.473 121.300 -0.010 0.000 2.777 272 W HA 0.310 4.969 4.660 -0.001 0.000 0.260 272 W C 2.235 178.838 176.519 0.140 0.000 1.194 272 W CA -0.131 57.250 57.345 0.060 0.000 1.447 272 W CB 0.053 29.553 29.460 0.065 0.000 1.009 272 W HN 0.075 nan 8.180 nan 0.000 0.613 273 N N 1.102 120.001 118.700 0.331 0.000 2.515 273 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 273 N C 0.625 176.257 175.510 0.204 0.000 1.109 273 N CA 0.874 54.113 53.050 0.315 0.000 0.903 273 N CB -0.073 38.537 38.487 0.205 0.000 0.969 273 N HN 0.255 nan 8.380 nan 0.000 0.450 274 K N 0.124 120.582 120.400 0.096 0.000 2.500 274 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 274 K C -0.118 176.462 176.600 -0.034 0.000 1.034 274 K CA -0.171 56.122 56.287 0.011 0.000 1.179 274 K CB 0.380 32.852 32.500 -0.047 0.000 0.884 274 K HN 0.040 nan 8.250 nan 0.000 0.493 275 C N 0.357 119.617 119.300 -0.066 0.000 2.345 275 C HA 0.441 4.901 4.460 -0.000 0.000 0.370 275 C C 0.535 175.208 174.990 -0.528 0.000 1.209 275 C CA -1.061 57.818 59.018 -0.233 0.000 2.133 275 C CB 0.897 28.542 27.740 -0.158 0.000 2.293 275 C HN 0.398 nan 8.230 nan 0.000 0.544 276 R N 0.008 120.267 120.500 -0.402 0.000 2.474 276 R HA 0.665 5.005 4.340 -0.000 0.000 0.295 276 R C -1.447 174.642 176.300 -0.351 0.000 0.980 276 R CA -0.049 55.933 56.100 -0.196 0.000 0.934 276 R CB 0.872 31.164 30.300 -0.013 0.000 1.101 276 R HN 0.592 nan 8.270 nan 0.000 0.469 277 F N 0.722 120.921 119.950 0.415 0.000 2.561 277 F HA 0.397 4.924 4.527 -0.000 0.000 0.321 277 F C 0.064 176.010 175.800 0.242 0.000 1.065 277 F CA -0.847 57.232 58.000 0.131 0.000 0.934 277 F CB 2.031 40.936 39.000 -0.158 0.000 1.215 277 F HN 0.451 nan 8.300 nan 0.000 0.471 278 E N 0.621 120.954 120.200 0.223 0.000 2.335 278 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 278 E C -2.264 174.369 176.600 0.055 0.000 0.918 278 E CA -0.986 55.572 56.400 0.264 0.000 0.765 278 E CB 1.368 31.206 29.700 0.229 0.000 1.218 278 E HN 0.530 nan 8.360 nan 0.000 0.425 279 W N 1.533 122.942 121.300 0.183 0.000 2.313 279 W HA 0.266 4.926 4.660 -0.001 0.000 0.328 279 W C 1.722 178.290 176.519 0.081 0.000 1.197 279 W CA -0.292 57.107 57.345 0.090 0.000 1.235 279 W CB 1.677 31.186 29.460 0.082 0.000 1.158 279 W HN 0.674 nan 8.180 nan 0.000 0.578 280 T N 0.918 115.641 114.554 0.283 0.000 2.946 280 T HA -0.230 4.120 4.350 -0.000 0.000 0.271 280 T C 0.924 175.721 174.700 0.162 0.000 1.104 280 T CA 1.979 64.183 62.100 0.174 0.000 1.114 280 T CB -0.360 68.583 68.868 0.125 0.000 0.867 280 T HN 0.516 nan 8.240 nan 0.000 0.513 281 D N -1.054 119.465 120.400 0.197 0.000 2.424 281 D HA 0.288 4.928 4.640 -0.000 0.000 0.220 281 D C 1.249 177.630 176.300 0.134 0.000 1.150 281 D CA 0.443 54.519 54.000 0.127 0.000 0.831 281 D CB -0.689 40.158 40.800 0.078 0.000 0.981 281 D HN 0.294 nan 8.370 nan 0.000 0.500 282 G N 0.943 109.862 108.800 0.198 0.000 2.187 282 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.261 282 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.261 282 G C 0.269 175.289 174.900 0.200 0.000 1.000 282 G CA 0.417 45.634 45.100 0.195 0.000 0.718 282 G HN 0.549 nan 8.290 nan 0.000 0.519 283 M N -0.063 119.663 119.600 0.209 0.000 2.246 283 M HA 0.339 4.819 4.480 -0.000 0.000 0.327 283 M C 0.452 176.906 176.300 0.256 0.000 1.090 283 M CA 0.451 55.810 55.300 0.098 0.000 1.087 283 M CB 0.395 32.864 32.600 -0.218 0.000 1.587 283 M HN 0.165 nan 8.290 nan 0.000 0.444 284 E N 3.980 124.266 120.200 0.144 0.000 2.197 284 E HA 0.488 4.838 4.350 -0.000 0.000 0.281 284 E C -1.518 175.186 176.600 0.174 0.000 0.995 284 E CA -0.075 56.394 56.400 0.115 0.000 0.808 284 E CB 0.634 30.348 29.700 0.024 0.000 1.093 284 E HN 0.406 nan 8.360 nan 0.000 0.394 285 F N 0.599 120.569 119.950 0.033 0.000 2.629 285 F HA 0.602 5.129 4.527 0.000 0.000 0.316 285 F C -0.807 174.906 175.800 -0.144 0.000 1.081 285 F CA -1.465 56.494 58.000 -0.069 0.000 0.954 285 F CB 1.204 40.146 39.000 -0.097 0.000 1.337 285 F HN 0.187 nan 8.300 nan 0.000 0.474 286 D N 0.709 121.082 120.400 -0.046 0.000 2.427 286 D HA 0.229 4.869 4.640 -0.000 0.000 0.226 286 D C 0.309 176.605 176.300 -0.007 0.000 1.076 286 D CA -0.451 53.516 54.000 -0.055 0.000 0.849 286 D CB 0.427 41.234 40.800 0.013 0.000 1.052 286 D HN 0.549 nan 8.370 nan 0.000 0.515 287 Y N 2.031 122.304 120.300 -0.045 0.000 2.271 287 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 287 Y C 1.590 177.577 175.900 0.144 0.000 1.189 287 Y CA 1.460 59.628 58.100 0.114 0.000 1.229 287 Y CB -0.104 38.437 38.460 0.135 0.000 0.973 287 Y HN 0.497 nan 8.280 nan 0.000 0.537 288 D N -0.436 120.102 120.400 0.230 0.000 2.218 288 D HA -0.147 4.492 4.640 -0.000 0.000 0.204 288 D C 1.464 177.883 176.300 0.198 0.000 0.976 288 D CA 1.398 55.511 54.000 0.189 0.000 0.853 288 D CB -0.239 40.630 40.800 0.114 0.000 0.939 288 D HN 0.391 nan 8.370 nan 0.000 0.481 289 D N -0.925 119.588 120.400 0.189 0.000 2.347 289 D HA -0.073 4.567 4.640 -0.000 0.000 0.213 289 D C 0.187 176.772 176.300 0.476 0.000 0.985 289 D CA 0.245 54.401 54.000 0.259 0.000 0.879 289 D CB -0.007 40.933 40.800 0.234 0.000 0.919 289 D HN 0.423 nan 8.370 nan 0.000 0.526 290 Y N 0.814 121.223 120.300 0.181 0.000 2.821 290 Y HA 0.101 4.651 4.550 -0.000 0.000 0.331 290 Y C -0.222 175.793 175.900 0.191 0.000 1.251 290 Y CA -1.104 57.057 58.100 0.103 0.000 1.494 290 Y CB -0.106 38.355 38.460 0.001 0.000 1.493 290 Y HN -0.150 nan 8.280 nan 0.000 0.496 291 Y N 3.450 123.856 120.300 0.177 0.000 2.350 291 Y HA 0.166 4.715 4.550 -0.000 0.000 0.340 291 Y C 0.599 176.532 175.900 0.054 0.000 1.006 291 Y CA -1.151 57.018 58.100 0.114 0.000 1.166 291 Y CB 0.438 38.946 38.460 0.081 0.000 1.168 291 Y HN 0.427 nan 8.280 nan 0.000 0.502 292 L N 7.664 128.637 121.223 -0.416 0.000 3.851 292 L HA -0.354 3.986 4.340 -0.000 0.000 0.438 292 L C 1.401 178.173 176.870 -0.164 0.000 1.171 292 L CA 0.808 55.435 54.840 -0.354 0.000 0.895 292 L CB -1.552 40.168 42.059 -0.565 0.000 1.800 292 L HN 0.866 nan 8.230 nan 0.000 0.960 293 I N -0.686 119.809 120.570 -0.126 0.000 2.394 293 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 293 I C 1.601 177.590 176.117 -0.212 0.000 1.136 293 I CA 1.259 62.425 61.300 -0.224 0.000 1.425 293 I CB 0.346 38.087 38.000 -0.431 0.000 1.079 293 I HN 0.540 nan 8.210 nan 0.000 0.425 294 A N 0.391 123.155 122.820 -0.093 0.000 2.299 294 A HA 0.380 4.700 4.320 -0.000 0.000 0.332 294 A C -0.088 177.537 177.584 0.068 0.000 1.131 294 A CA -0.628 51.394 52.037 -0.025 0.000 0.844 294 A CB 0.584 19.660 19.000 0.126 0.000 1.251 294 A HN 0.056 nan 8.150 nan 0.000 0.486 295 E N 0.312 120.567 120.200 0.092 0.000 2.442 295 E HA -0.052 4.298 4.350 -0.000 0.000 0.262 295 E C -1.030 175.731 176.600 0.269 0.000 1.004 295 E CA 0.589 57.082 56.400 0.156 0.000 0.928 295 E CB 0.341 30.133 29.700 0.153 0.000 0.937 295 E HN 0.569 nan 8.360 nan 0.000 0.446 296 Y N 2.672 122.999 120.300 0.046 0.000 2.624 296 Y HA 0.039 4.589 4.550 -0.000 0.000 0.354 296 Y C 0.122 176.017 175.900 -0.008 0.000 1.051 296 Y CA 0.031 58.122 58.100 -0.016 0.000 1.377 296 Y CB 0.275 38.692 38.460 -0.072 0.000 1.168 296 Y HN 0.356 nan 8.280 nan 0.000 0.525 297 E N 4.817 124.883 120.200 -0.224 0.000 2.277 297 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 297 E C -1.179 175.089 176.600 -0.553 0.000 0.901 297 E CA -0.904 55.330 56.400 -0.277 0.000 0.782 297 E CB 1.955 31.675 29.700 0.033 0.000 1.228 297 E HN 0.527 nan 8.360 nan 0.000 0.424 298 c N 0.846 119.192 118.600 -0.422 0.000 3.108 298 c HA 0.575 5.145 4.570 -0.000 0.000 0.321 298 c C -0.444 173.621 174.090 -0.042 0.000 1.357 298 c CA -0.663 55.329 56.329 -0.561 0.000 1.562 298 c CB 1.601 43.427 42.510 -1.139 0.000 2.003 298 c HN 0.471 nan 8.230 nan 0.000 0.460 299 V N 1.770 121.678 119.914 -0.011 0.000 2.427 299 V HA 0.723 4.842 4.120 -0.000 0.000 0.286 299 V C 0.265 176.584 176.094 0.376 0.000 1.034 299 V CA -0.082 62.319 62.300 0.168 0.000 0.893 299 V CB 1.139 32.956 31.823 -0.009 0.000 0.982 299 V HN 1.046 nan 8.190 nan 0.000 0.452 300 A N 3.397 126.392 122.820 0.291 0.000 2.355 300 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 300 A C -0.140 177.502 177.584 0.097 0.000 1.094 300 A CA -0.466 51.645 52.037 0.124 0.000 0.764 300 A CB 1.811 20.695 19.000 -0.195 0.000 1.230 300 A HN 0.778 nan 8.150 nan 0.000 0.448 301 S N 1.003 116.700 115.700 -0.005 0.000 2.654 301 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 301 S C -0.251 174.432 174.600 0.138 0.000 1.180 301 S CA -0.487 57.749 58.200 0.060 0.000 1.021 301 S CB 0.820 63.990 63.200 -0.051 0.000 1.018 301 S HN 0.615 nan 8.310 nan 0.000 0.532 302 K N 3.610 124.160 120.400 0.250 0.000 2.540 302 K HA 0.390 4.710 4.320 -0.000 0.000 0.218 302 K C -2.221 174.474 176.600 0.158 0.000 1.017 302 K CA -2.299 54.090 56.287 0.170 0.000 1.029 302 K CB 1.016 33.664 32.500 0.247 0.000 1.348 302 K HN 0.330 nan 8.250 nan 0.000 0.508 303 P HA -0.249 nan 4.420 nan 0.000 0.218 303 P C 0.518 177.841 177.300 0.039 0.000 1.147 303 P CA 1.356 64.486 63.100 0.050 0.000 0.827 303 P CB 0.307 31.974 31.700 -0.056 0.000 0.778 304 T N 0.217 114.793 114.554 0.036 0.000 2.504 304 T HA -0.160 4.190 4.350 -0.000 0.000 0.243 304 T C 1.441 176.181 174.700 0.067 0.000 1.206 304 T CA 1.944 64.064 62.100 0.033 0.000 1.356 304 T CB -1.330 67.557 68.868 0.032 0.000 0.910 304 T HN 0.293 nan 8.240 nan 0.000 0.393 305 N N 1.793 120.554 118.700 0.101 0.000 2.550 305 N HA -0.053 4.686 4.740 -0.000 0.000 0.186 305 N C 0.627 176.222 175.510 0.142 0.000 1.110 305 N CA 0.851 53.968 53.050 0.111 0.000 0.912 305 N CB -0.780 37.785 38.487 0.131 0.000 0.968 305 N HN 0.527 nan 8.380 nan 0.000 0.448 306 N N -0.788 118.027 118.700 0.192 0.000 2.747 306 N HA -0.227 4.512 4.740 -0.000 0.000 0.249 306 N C -1.500 174.222 175.510 0.353 0.000 1.107 306 N CA 0.795 54.015 53.050 0.283 0.000 0.707 306 N CB -1.187 37.433 38.487 0.221 0.000 1.054 306 N HN 0.524 nan 8.380 nan 0.000 0.555 307 K N 0.051 120.652 120.400 0.334 0.000 2.156 307 K HA 0.294 4.614 4.320 -0.000 0.000 0.271 307 K C -0.394 176.514 176.600 0.512 0.000 0.995 307 K CA -0.640 55.807 56.287 0.266 0.000 0.890 307 K CB 0.656 33.231 32.500 0.125 0.000 1.073 307 K HN 0.086 nan 8.250 nan 0.000 0.454 308 W N 1.975 123.314 121.300 0.064 0.000 2.315 308 W HA 0.223 4.883 4.660 -0.000 0.000 0.316 308 W C -0.594 175.918 176.519 -0.011 0.000 1.211 308 W CA -1.001 56.403 57.345 0.099 0.000 1.201 308 W CB 0.016 29.501 29.460 0.041 0.000 1.184 308 W HN 0.475 nan 8.180 nan 0.000 0.544 309 W N 3.330 124.774 121.300 0.240 0.000 2.529 309 W HA 0.554 5.213 4.660 -0.000 0.000 0.321 309 W C -0.362 176.244 176.519 0.145 0.000 1.047 309 W CA -0.845 56.593 57.345 0.155 0.000 1.216 309 W CB 0.866 30.381 29.460 0.092 0.000 1.357 309 W HN -0.066 nan 8.180 nan 0.000 0.489 310 I N 6.207 126.952 120.570 0.292 0.000 2.304 310 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 310 I C 0.293 176.585 176.117 0.292 0.000 1.018 310 I CA -0.616 60.812 61.300 0.214 0.000 1.260 310 I CB 0.035 38.124 38.000 0.147 0.000 1.390 310 I HN 0.332 nan 8.210 nan 0.000 0.475 311 I N 4.235 124.973 120.570 0.281 0.000 3.279 311 I HA 0.660 4.830 4.170 -0.000 0.000 0.315 311 I C -2.884 173.388 176.117 0.258 0.000 1.187 311 I CA -3.016 58.450 61.300 0.277 0.000 0.953 311 I CB 2.068 40.213 38.000 0.242 0.000 1.279 311 I HN 0.128 nan 8.210 nan 0.000 0.465 312 P HA 0.114 nan 4.420 nan 0.000 0.263 312 P C 0.312 177.740 177.300 0.213 0.000 1.195 312 P CA -0.032 63.169 63.100 0.168 0.000 0.762 312 P CB 0.400 32.197 31.700 0.162 0.000 0.799 313 c N 1.658 120.218 118.600 -0.066 0.000 2.419 313 c HA -0.110 4.459 4.570 -0.000 0.000 0.283 313 c C 2.365 176.469 174.090 0.022 0.000 1.373 313 c CA 1.634 57.816 56.329 -0.244 0.000 1.781 313 c CB -1.821 40.216 42.510 -0.788 0.000 1.886 313 c HN 0.619 nan 8.230 nan 0.000 0.520 314 T N -1.593 113.001 114.554 0.066 0.000 3.072 314 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 314 T C 0.875 175.579 174.700 0.006 0.000 1.127 314 T CA 0.433 62.529 62.100 -0.006 0.000 1.107 314 T CB -0.154 68.721 68.868 0.010 0.000 0.910 314 T HN 0.345 nan 8.240 nan 0.000 0.513 315 R N 1.153 121.790 120.500 0.229 0.000 2.734 315 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 315 R C -0.641 175.790 176.300 0.218 0.000 1.044 315 R CA -0.635 55.613 56.100 0.247 0.000 1.128 315 R CB -0.260 30.184 30.300 0.241 0.000 1.010 315 R HN 0.341 nan 8.270 nan 0.000 0.461 316 F N 2.218 122.352 119.950 0.306 0.000 2.361 316 F HA 0.337 4.864 4.527 -0.000 0.000 0.364 316 F C 0.617 176.510 175.800 0.155 0.000 1.120 316 F CA -0.296 57.894 58.000 0.317 0.000 1.102 316 F CB 0.978 40.191 39.000 0.355 0.000 1.183 316 F HN -0.085 nan 8.300 nan 0.000 0.476 317 K N 2.168 122.596 120.400 0.047 0.000 2.435 317 K HA 0.351 4.671 4.320 -0.000 0.000 0.251 317 K C -0.727 175.696 176.600 -0.295 0.000 0.954 317 K CA -1.022 55.064 56.287 -0.335 0.000 0.820 317 K CB 2.105 34.095 32.500 -0.850 0.000 1.292 317 K HN 0.546 nan 8.250 nan 0.000 0.436 318 N N 0.776 119.186 118.700 -0.483 0.000 2.503 318 N HA 0.391 5.131 4.740 -0.000 0.000 0.267 318 N C -0.546 174.982 175.510 0.029 0.000 1.214 318 N CA -0.150 52.660 53.050 -0.401 0.000 0.959 318 N CB 0.419 38.621 38.487 -0.475 0.000 1.142 318 N HN 0.341 nan 8.380 nan 0.000 0.455 319 F N -1.503 118.394 119.950 -0.088 0.000 2.726 319 F HA 0.771 5.297 4.527 -0.000 0.000 0.324 319 F C -1.237 174.667 175.800 0.173 0.000 1.140 319 F CA -1.061 56.984 58.000 0.075 0.000 0.964 319 F CB 0.541 39.580 39.000 0.065 0.000 1.399 319 F HN 0.018 nan 8.300 nan 0.000 0.491 320 V N 0.832 120.971 119.914 0.374 0.000 2.588 320 V HA 0.505 4.624 4.120 -0.000 0.000 0.304 320 V C -0.555 175.758 176.094 0.365 0.000 1.042 320 V CA -0.772 61.699 62.300 0.285 0.000 0.877 320 V CB 1.336 33.337 31.823 0.296 0.000 0.996 320 V HN 1.117 nan 8.190 nan 0.000 0.425 321 c N 3.055 121.851 118.600 0.326 0.000 2.345 321 c HA 0.887 5.457 4.570 -0.000 0.000 0.370 321 c C 0.128 174.405 174.090 0.311 0.000 1.209 321 c CA -0.288 56.262 56.329 0.369 0.000 2.133 321 c CB 1.260 44.072 42.510 0.505 0.000 2.293 321 c HN 1.058 nan 8.230 nan 0.000 0.544 322 E N 0.015 120.443 120.200 0.379 0.000 2.388 322 E HA 0.679 5.029 4.350 -0.000 0.000 0.280 322 E C -1.447 175.398 176.600 0.408 0.000 1.019 322 E CA -0.453 56.082 56.400 0.225 0.000 0.806 322 E CB 1.742 31.240 29.700 -0.337 0.000 1.246 322 E HN 0.735 nan 8.360 nan 0.000 0.443 323 F N 0.016 120.023 119.950 0.096 0.000 3.332 323 F HA 0.402 4.929 4.527 -0.000 0.000 0.327 323 F C -2.313 173.600 175.800 0.188 0.000 1.128 323 F CA -0.887 57.157 58.000 0.072 0.000 0.854 323 F CB 0.739 39.738 39.000 -0.002 0.000 1.500 323 F HN 0.532 nan 8.300 nan 0.000 0.485 324 Q N 2.140 122.065 119.800 0.209 0.000 2.359 324 Q HA 0.849 5.189 4.340 -0.000 0.000 0.274 324 Q C -1.343 174.701 176.000 0.075 0.000 1.074 324 Q CA -0.973 54.866 55.803 0.060 0.000 0.810 324 Q CB 2.564 31.461 28.738 0.265 0.000 1.342 324 Q HN 1.161 nan 8.270 nan 0.000 0.427 325 A N 0.000 122.766 122.820 -0.090 0.000 2.254 325 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 325 A CA 0.000 52.056 52.037 0.031 0.000 0.836 325 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486