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 2qqn_1_A DATA FIRST_RESID 274 DATA SEQUENCE KcMEALGMES GEIHSDQITA SSQYSTNWSA ERSRLNYPEN GWTPGEDSYR DATA SEQUENCE EWIQVDLGLL RFVTAVGTQG AISKETKKKY YVKTYKIDVS SNGEDWITIK DATA SEQUENCE EGNKPVLFQG NTNPTDVVVA VFPKPLITRF VRIKPATWET GISMRFEVYG DATA SEQUENCE cKIT 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 274 K HA 0.000 nan 4.320 nan 0.000 0.191 274 K C 0.000 176.561 176.600 -0.065 0.000 0.988 274 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 274 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 275 c N 5.698 124.265 118.600 -0.056 0.000 4.067 275 c HA -0.117 4.453 4.570 0.000 0.000 0.305 275 c C -0.123 173.959 174.090 -0.012 0.000 1.305 275 c CA 0.999 57.303 56.329 -0.042 0.000 2.111 275 c CB -1.451 40.996 42.510 -0.105 0.000 1.339 275 c HN 0.808 nan 8.230 nan 0.000 0.668 276 M N 1.215 120.812 119.600 -0.004 0.000 3.114 276 M HA 0.229 4.709 4.480 0.000 0.000 0.386 276 M C 0.226 176.579 176.300 0.089 0.000 1.417 276 M CA 0.042 55.346 55.300 0.008 0.000 0.785 276 M CB 0.444 32.980 32.600 -0.106 0.000 1.413 276 M HN 0.572 nan 8.290 nan 0.000 0.498 277 E N 1.387 121.657 120.200 0.117 0.000 2.338 277 E HA 0.404 4.754 4.350 0.000 0.000 0.272 277 E C 0.264 176.989 176.600 0.207 0.000 1.029 277 E CA -0.272 56.209 56.400 0.136 0.000 0.872 277 E CB 1.089 30.831 29.700 0.068 0.000 1.015 277 E HN 0.412 nan 8.360 nan 0.000 0.417 278 A N 3.568 126.514 122.820 0.209 0.000 2.546 278 A HA 0.012 4.332 4.320 0.000 0.000 0.243 278 A C 0.518 178.065 177.584 -0.062 0.000 1.063 278 A CA 0.101 52.141 52.037 0.005 0.000 0.757 278 A CB 0.006 19.021 19.000 0.025 0.000 0.991 278 A HN 0.784 nan 8.150 nan 0.000 0.503 279 L N 2.060 123.198 121.223 -0.142 0.000 2.585 279 L HA 0.307 4.647 4.340 0.000 0.000 0.226 279 L C 1.550 178.347 176.870 -0.122 0.000 1.113 279 L CA 0.826 55.606 54.840 -0.100 0.000 0.876 279 L CB 0.232 42.239 42.059 -0.087 0.000 1.072 279 L HN 1.066 nan 8.230 nan 0.000 0.468 280 G N -1.984 106.728 108.800 -0.147 0.000 2.559 280 G HA2 -0.183 3.777 3.960 0.000 0.000 0.202 280 G HA3 -0.183 3.777 3.960 0.000 0.000 0.202 280 G C 0.825 175.628 174.900 -0.161 0.000 0.992 280 G CA -0.280 44.737 45.100 -0.139 0.000 0.764 280 G HN -0.125 nan 8.290 nan 0.000 0.525 281 M N 0.744 120.213 119.600 -0.217 0.000 2.067 281 M HA 0.045 4.525 4.480 0.000 0.000 0.260 281 M C 2.050 178.243 176.300 -0.178 0.000 1.069 281 M CA 2.163 57.302 55.300 -0.269 0.000 1.117 281 M CB -1.057 31.267 32.600 -0.459 0.000 1.334 281 M HN 0.474 nan 8.290 nan 0.000 0.407 282 E N 0.320 120.433 120.200 -0.144 0.000 2.072 282 E HA -0.153 4.197 4.350 0.000 0.000 0.191 282 E C 1.991 178.565 176.600 -0.044 0.000 0.985 282 E CA 1.761 58.119 56.400 -0.070 0.000 0.801 282 E CB 0.137 29.808 29.700 -0.047 0.000 0.750 282 E HN 0.520 nan 8.360 nan 0.000 0.452 283 S N -1.149 114.519 115.700 -0.053 0.000 2.428 283 S HA 0.053 4.523 4.470 0.000 0.000 0.230 283 S C 1.668 176.253 174.600 -0.024 0.000 1.014 283 S CA 0.919 59.100 58.200 -0.032 0.000 0.957 283 S CB 0.192 63.371 63.200 -0.034 0.000 0.784 283 S HN 0.531 nan 8.310 nan 0.000 0.499 284 G N 0.973 109.750 108.800 -0.038 0.000 2.157 284 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 284 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 284 G C 0.501 175.390 174.900 -0.018 0.000 0.982 284 G CA 0.497 45.590 45.100 -0.012 0.000 0.650 284 G HN 0.580 nan 8.290 nan 0.000 0.527 285 E N -0.340 119.816 120.200 -0.074 0.000 2.204 285 E HA 0.067 4.417 4.350 0.000 0.000 0.194 285 E C 1.120 177.525 176.600 -0.325 0.000 0.989 285 E CA 0.187 56.505 56.400 -0.136 0.000 0.824 285 E CB -0.057 29.581 29.700 -0.103 0.000 0.756 285 E HN 0.644 nan 8.360 nan 0.000 0.477 286 I N 2.172 122.587 120.570 -0.257 0.000 2.379 286 I HA 0.063 4.233 4.170 0.000 0.000 0.290 286 I C -0.083 175.910 176.117 -0.206 0.000 1.063 286 I CA -0.173 60.954 61.300 -0.288 0.000 1.351 286 I CB 0.485 38.371 38.000 -0.191 0.000 1.410 286 I HN 0.131 nan 8.210 nan 0.000 0.505 287 H N 3.619 122.661 119.070 -0.046 0.000 2.607 287 H HA 0.142 4.698 4.556 0.000 0.000 0.367 287 H C 1.213 176.522 175.328 -0.032 0.000 1.181 287 H CA -0.574 55.454 56.048 -0.034 0.000 1.402 287 H CB 0.796 30.544 29.762 -0.024 0.000 1.474 287 H HN 0.535 nan 8.280 nan 0.000 0.596 288 S N 0.708 116.476 115.700 0.113 0.000 2.400 288 S HA -0.210 4.260 4.470 0.000 0.000 0.232 288 S C 1.455 176.084 174.600 0.049 0.000 1.025 288 S CA 1.713 59.940 58.200 0.045 0.000 0.993 288 S CB -0.324 62.892 63.200 0.027 0.000 0.808 288 S HN 0.817 nan 8.310 nan 0.000 0.478 289 D N 1.089 121.533 120.400 0.073 0.000 2.350 289 D HA -0.124 4.516 4.640 0.000 0.000 0.216 289 D C 1.501 177.848 176.300 0.077 0.000 0.968 289 D CA 0.689 54.731 54.000 0.068 0.000 0.894 289 D CB -0.432 40.405 40.800 0.061 0.000 0.909 289 D HN 0.412 nan 8.370 nan 0.000 0.520 290 Q N -0.369 119.471 119.800 0.067 0.000 2.424 290 Q HA 0.242 4.582 4.340 0.000 0.000 0.204 290 Q C 0.212 176.249 176.000 0.061 0.000 0.933 290 Q CA 0.182 56.009 55.803 0.041 0.000 0.929 290 Q CB 0.658 29.380 28.738 -0.027 0.000 1.037 290 Q HN 0.403 nan 8.270 nan 0.000 0.511 291 I N 1.809 122.412 120.570 0.055 0.000 2.321 291 I HA 0.209 4.379 4.170 0.000 0.000 0.291 291 I C -0.021 176.135 176.117 0.066 0.000 0.998 291 I CA -0.428 60.910 61.300 0.063 0.000 1.227 291 I CB 1.301 39.305 38.000 0.007 0.000 1.368 291 I HN -0.043 nan 8.210 nan 0.000 0.466 292 T N 2.569 117.187 114.554 0.106 0.000 2.883 292 T HA 0.910 5.260 4.350 0.000 0.000 0.296 292 T C -0.652 174.067 174.700 0.031 0.000 1.117 292 T CA -0.901 61.258 62.100 0.098 0.000 1.006 292 T CB 2.313 71.305 68.868 0.206 0.000 1.191 292 T HN 0.647 nan 8.240 nan 0.000 0.508 293 A N 0.664 123.392 122.820 -0.153 0.000 2.527 293 A HA 0.758 5.078 4.320 0.000 0.000 0.293 293 A C 1.222 178.228 177.584 -0.964 0.000 1.117 293 A CA -0.207 51.508 52.037 -0.537 0.000 0.723 293 A CB 1.193 19.882 19.000 -0.519 0.000 1.313 293 A HN 1.385 nan 8.150 nan 0.000 0.411 294 S N 0.413 115.030 115.700 -1.806 0.000 2.365 294 S HA 0.001 4.471 4.470 0.000 0.000 0.225 294 S C 0.904 175.189 174.600 -0.525 0.000 1.039 294 S CA 1.584 58.934 58.200 -1.418 0.000 1.033 294 S CB -0.722 61.637 63.200 -1.402 0.000 0.887 294 S HN 2.273 nan 8.310 nan 0.000 0.447 295 S N -0.918 114.620 115.700 -0.270 0.000 2.611 295 S HA 0.612 5.082 4.470 0.000 0.000 0.268 295 S C -2.077 172.595 174.600 0.120 0.000 1.156 295 S CA -1.202 56.945 58.200 -0.087 0.000 0.817 295 S CB 1.558 64.684 63.200 -0.123 0.000 1.122 295 S HN 0.392 nan 8.310 nan 0.000 0.466 296 Q N 0.087 119.928 119.800 0.069 0.000 2.331 296 Q HA 0.392 4.732 4.340 0.000 0.000 0.272 296 Q C -0.614 175.399 176.000 0.022 0.000 1.062 296 Q CA -0.844 55.030 55.803 0.120 0.000 0.806 296 Q CB 2.020 30.859 28.738 0.169 0.000 1.312 296 Q HN 0.736 nan 8.270 nan 0.000 0.431 297 Y N 2.180 122.398 120.300 -0.136 0.000 2.133 297 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 297 Y C 0.684 176.559 175.900 -0.041 0.000 1.134 297 Y CA 1.970 59.977 58.100 -0.155 0.000 1.133 297 Y CB 0.625 38.903 38.460 -0.303 0.000 0.987 297 Y HN 0.696 nan 8.280 nan 0.000 0.502 298 S N -3.208 112.596 115.700 0.174 0.000 2.661 298 S HA 0.174 4.644 4.470 0.000 0.000 0.268 298 S C 0.624 175.319 174.600 0.159 0.000 1.162 298 S CA -0.251 58.020 58.200 0.119 0.000 0.817 298 S CB 0.794 64.106 63.200 0.186 0.000 1.141 298 S HN 0.285 nan 8.310 nan 0.000 0.477 299 T N -0.396 114.213 114.554 0.091 0.000 2.929 299 T HA -0.065 4.285 4.350 0.000 0.000 0.271 299 T C 1.074 175.791 174.700 0.028 0.000 1.085 299 T CA 1.568 63.702 62.100 0.055 0.000 1.125 299 T CB -0.844 68.042 68.868 0.029 0.000 0.874 299 T HN 0.518 nan 8.240 nan 0.000 0.494 300 N N 0.131 118.859 118.700 0.046 0.000 2.515 300 N HA 0.078 4.818 4.740 0.000 0.000 0.185 300 N C -0.333 174.856 175.510 -0.535 0.000 1.109 300 N CA 0.443 53.397 53.050 -0.160 0.000 0.903 300 N CB -0.148 38.290 38.487 -0.081 0.000 0.969 300 N HN 0.698 nan 8.380 nan 0.000 0.450 301 W N 0.463 121.777 121.300 0.023 0.000 1.408 301 W HA 0.278 4.938 4.660 -0.000 0.000 0.292 301 W C 0.165 176.699 176.519 0.025 0.000 0.873 301 W CA -0.573 56.760 57.345 -0.021 0.000 2.325 301 W CB -0.310 29.091 29.460 -0.098 0.000 1.280 301 W HN -0.171 nan 8.180 nan 0.000 0.508 302 S N 0.054 115.845 115.700 0.152 0.000 2.614 302 S HA 0.571 5.041 4.470 0.000 0.000 0.265 302 S C 1.499 176.232 174.600 0.222 0.000 1.303 302 S CA 0.028 58.333 58.200 0.175 0.000 1.000 302 S CB 1.708 64.945 63.200 0.061 0.000 0.935 302 S HN 0.219 nan 8.310 nan 0.000 0.551 303 A N 0.856 123.807 122.820 0.219 0.000 1.978 303 A HA -0.153 4.167 4.320 0.000 0.000 0.220 303 A C 2.112 179.678 177.584 -0.031 0.000 1.170 303 A CA 1.638 53.711 52.037 0.060 0.000 0.636 303 A CB -1.119 17.839 19.000 -0.070 0.000 0.810 303 A HN 1.011 nan 8.150 nan 0.000 0.448 304 E N -0.346 119.811 120.200 -0.072 0.000 2.427 304 E HA -0.093 4.257 4.350 0.000 0.000 0.196 304 E C 1.429 177.788 176.600 -0.401 0.000 1.028 304 E CA 0.385 56.689 56.400 -0.161 0.000 0.864 304 E CB -0.226 29.412 29.700 -0.104 0.000 0.813 304 E HN 0.612 nan 8.360 nan 0.000 0.514 305 R N 1.249 121.462 120.500 -0.478 0.000 2.319 305 R HA 0.057 4.397 4.340 0.000 0.000 0.204 305 R C 1.726 177.811 176.300 -0.359 0.000 0.954 305 R CA 0.741 56.301 56.100 -0.900 0.000 1.066 305 R CB 0.115 30.062 30.300 -0.588 0.000 0.991 305 R HN 0.237 nan 8.270 nan 0.000 0.486 306 S N 0.207 115.821 115.700 -0.143 0.000 2.603 306 S HA 0.039 4.509 4.470 0.000 0.000 0.220 306 S C 0.728 175.241 174.600 -0.146 0.000 0.967 306 S CA -0.296 57.915 58.200 0.018 0.000 0.920 306 S CB 0.048 63.338 63.200 0.151 0.000 0.773 306 S HN 0.157 nan 8.310 nan 0.000 0.529 307 R N 1.104 121.498 120.500 -0.177 0.000 2.538 307 R HA 0.186 4.526 4.340 0.000 0.000 0.282 307 R C -0.230 176.047 176.300 -0.039 0.000 1.009 307 R CA -0.457 55.549 56.100 -0.157 0.000 1.063 307 R CB 0.043 30.326 30.300 -0.030 0.000 0.945 307 R HN 0.273 nan 8.270 nan 0.000 0.414 308 L N 4.306 125.467 121.223 -0.103 0.000 2.653 308 L HA -0.206 4.134 4.340 0.000 0.000 0.288 308 L C 0.395 177.291 176.870 0.044 0.000 1.243 308 L CA 1.070 55.907 54.840 -0.004 0.000 0.906 308 L CB -0.030 42.015 42.059 -0.023 0.000 1.154 308 L HN 0.751 nan 8.230 nan 0.000 0.498 309 N N 2.029 120.774 118.700 0.075 0.000 2.753 309 N HA -0.337 4.403 4.740 0.000 0.000 0.251 309 N C -0.418 175.132 175.510 0.065 0.000 1.097 309 N CA 1.051 54.138 53.050 0.062 0.000 0.786 309 N CB -1.748 36.758 38.487 0.032 0.000 1.137 309 N HN 0.655 nan 8.380 nan 0.000 0.566 310 Y N 3.017 123.311 120.300 -0.011 0.000 2.721 310 Y HA 0.047 4.597 4.550 0.000 0.000 0.329 310 Y C -0.774 175.115 175.900 -0.020 0.000 1.211 310 Y CA -0.517 57.570 58.100 -0.022 0.000 1.512 310 Y CB 0.758 39.203 38.460 -0.025 0.000 1.249 310 Y HN 0.039 nan 8.280 nan 0.000 0.549 311 P HA -0.110 nan 4.420 nan 0.000 0.229 311 P C -1.134 176.072 177.300 -0.157 0.000 1.160 311 P CA 0.988 63.931 63.100 -0.261 0.000 0.777 311 P CB 0.224 31.735 31.700 -0.315 0.000 0.814 312 E N 0.043 120.170 120.200 -0.122 0.000 2.283 312 E HA 0.352 4.702 4.350 0.000 0.000 0.258 312 E C -0.392 176.214 176.600 0.010 0.000 0.893 312 E CA -0.958 55.425 56.400 -0.029 0.000 0.798 312 E CB 1.021 30.683 29.700 -0.063 0.000 1.242 312 E HN -0.241 nan 8.360 nan 0.000 0.414 313 N N 1.230 119.843 118.700 -0.146 0.000 1.243 313 N HA -0.196 4.544 4.740 0.000 0.000 0.121 313 N C 0.114 175.548 175.510 -0.127 0.000 0.850 313 N CA 1.532 54.309 53.050 -0.455 0.000 0.883 313 N CB -1.342 36.374 38.487 -1.286 0.000 1.027 313 N HN 1.001 nan 8.380 nan 0.000 0.616 314 G N -2.204 106.501 108.800 -0.159 0.000 2.428 314 G HA2 0.380 4.340 3.960 0.000 0.000 0.304 314 G HA3 0.380 4.340 3.960 0.000 0.000 0.304 314 G C -2.208 172.854 174.900 0.270 0.000 1.303 314 G CA -0.158 45.025 45.100 0.138 0.000 0.825 314 G HN 0.649 nan 8.290 nan 0.000 0.484 315 W N 1.465 122.847 121.300 0.137 0.000 2.322 315 W HA 0.700 5.360 4.660 -0.000 0.000 0.307 315 W C -0.477 176.126 176.519 0.139 0.000 1.220 315 W CA -0.074 57.349 57.345 0.130 0.000 1.210 315 W CB 1.358 30.861 29.460 0.071 0.000 1.223 315 W HN 0.441 nan 8.180 nan 0.000 0.511 316 T N 9.315 123.488 114.554 -0.634 0.000 2.881 316 T HA 0.357 4.707 4.350 0.000 0.000 0.290 316 T C -2.398 171.599 174.700 -1.171 0.000 1.000 316 T CA -1.179 60.275 62.100 -1.076 0.000 0.978 316 T CB 1.945 70.270 68.868 -0.905 0.000 0.997 316 T HN 0.242 nan 8.240 nan 0.000 0.443 317 P HA 0.222 nan 4.420 nan 0.000 0.277 317 P C 1.065 178.165 177.300 -0.333 0.000 1.276 317 P CA -0.263 62.463 63.100 -0.624 0.000 0.788 317 P CB 0.521 31.904 31.700 -0.528 0.000 1.114 318 G N -0.880 107.806 108.800 -0.191 0.000 2.422 318 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 318 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 318 G C 0.441 175.272 174.900 -0.115 0.000 1.140 318 G CA 0.693 45.723 45.100 -0.118 0.000 0.775 318 G HN 0.671 nan 8.290 nan 0.000 0.545 319 E N -0.129 119.948 120.200 -0.206 0.000 2.343 319 E HA 0.229 4.579 4.350 0.000 0.000 0.278 319 E C -1.750 174.652 176.600 -0.330 0.000 0.910 319 E CA -0.848 55.426 56.400 -0.209 0.000 0.757 319 E CB 1.422 31.034 29.700 -0.147 0.000 1.218 319 E HN -0.117 nan 8.360 nan 0.000 0.435 320 D N 2.668 122.857 120.400 -0.352 0.000 2.402 320 D HA 0.173 4.813 4.640 0.000 0.000 0.235 320 D C -0.602 175.487 176.300 -0.351 0.000 1.226 320 D CA 0.443 54.094 54.000 -0.581 0.000 0.918 320 D CB 0.728 41.219 40.800 -0.516 0.000 1.043 320 D HN 0.396 nan 8.370 nan 0.000 0.506 321 S N 1.031 116.501 115.700 -0.383 0.000 2.638 321 S HA 0.233 4.703 4.470 0.000 0.000 0.274 321 S C 0.508 175.129 174.600 0.036 0.000 1.157 321 S CA -0.930 57.255 58.200 -0.024 0.000 0.826 321 S CB 0.577 63.710 63.200 -0.110 0.000 1.139 321 S HN 0.367 nan 8.310 nan 0.000 0.474 322 Y N 0.398 120.875 120.300 0.295 0.000 2.616 322 Y HA 0.361 4.911 4.550 0.000 0.000 0.296 322 Y C 1.640 177.641 175.900 0.167 0.000 1.154 322 Y CA 0.285 58.547 58.100 0.270 0.000 1.325 322 Y CB -0.303 38.302 38.460 0.242 0.000 1.007 322 Y HN 0.547 nan 8.280 nan 0.000 0.542 323 R N 0.863 121.148 120.500 -0.358 0.000 2.310 323 R HA 0.087 4.427 4.340 0.000 0.000 0.202 323 R C -0.062 176.228 176.300 -0.017 0.000 0.933 323 R CA 0.106 56.076 56.100 -0.217 0.000 1.054 323 R CB 0.110 30.207 30.300 -0.337 0.000 0.985 323 R HN 0.383 nan 8.270 nan 0.000 0.489 324 E N 0.699 120.892 120.200 -0.012 0.000 2.250 324 E HA 0.237 4.587 4.350 0.000 0.000 0.265 324 E C -0.170 176.527 176.600 0.162 0.000 1.033 324 E CA -0.284 56.089 56.400 -0.046 0.000 0.888 324 E CB 1.315 30.978 29.700 -0.062 0.000 1.151 324 E HN 0.118 nan 8.360 nan 0.000 0.412 325 W N 0.522 121.886 121.300 0.107 0.000 3.153 325 W HA 0.624 5.284 4.660 -0.000 0.000 0.316 325 W C -1.621 174.694 176.519 -0.339 0.000 1.255 325 W CA -0.818 56.487 57.345 -0.065 0.000 1.192 325 W CB 0.507 29.867 29.460 -0.167 0.000 1.400 325 W HN 0.453 nan 8.180 nan 0.000 0.568 326 I N 2.370 122.798 120.570 -0.236 0.000 2.730 326 I HA 0.420 4.590 4.170 0.000 0.000 0.298 326 I C -0.774 175.261 176.117 -0.137 0.000 1.089 326 I CA -0.594 60.399 61.300 -0.511 0.000 1.041 326 I CB 2.414 39.624 38.000 -1.317 0.000 1.235 326 I HN 0.588 nan 8.210 nan 0.000 0.423 327 Q N 5.855 125.685 119.800 0.050 0.000 2.501 327 Q HA 0.694 5.034 4.340 0.000 0.000 0.288 327 Q C -2.167 173.962 176.000 0.214 0.000 1.051 327 Q CA -0.833 55.042 55.803 0.119 0.000 0.788 327 Q CB 2.772 31.620 28.738 0.183 0.000 1.469 327 Q HN 0.491 nan 8.270 nan 0.000 0.416 328 V N 1.308 121.363 119.914 0.235 0.000 2.638 328 V HA 0.339 4.459 4.120 0.000 0.000 0.306 328 V C -1.727 174.410 176.094 0.071 0.000 1.052 328 V CA -0.520 61.889 62.300 0.182 0.000 0.885 328 V CB 1.939 33.885 31.823 0.204 0.000 0.999 328 V HN 0.939 nan 8.190 nan 0.000 0.424 329 D N 5.188 125.542 120.400 -0.077 0.000 2.380 329 D HA 0.263 4.903 4.640 0.000 0.000 0.230 329 D C 1.025 177.103 176.300 -0.369 0.000 1.154 329 D CA -0.054 53.633 54.000 -0.521 0.000 0.859 329 D CB 1.197 41.703 40.800 -0.490 0.000 1.045 329 D HN 0.540 nan 8.370 nan 0.000 0.495 330 L N 3.179 124.182 121.223 -0.367 0.000 2.362 330 L HA 0.086 4.426 4.340 0.000 0.000 0.219 330 L C 1.946 178.679 176.870 -0.229 0.000 1.134 330 L CA 0.827 55.528 54.840 -0.230 0.000 0.807 330 L CB -0.290 41.675 42.059 -0.158 0.000 0.927 330 L HN 0.771 nan 8.230 nan 0.000 0.447 331 G N 0.352 108.977 108.800 -0.293 0.000 2.232 331 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 331 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 331 G C 0.145 174.957 174.900 -0.146 0.000 0.996 331 G CA 0.171 45.154 45.100 -0.195 0.000 0.626 331 G HN 0.353 nan 8.290 nan 0.000 0.509 332 L N -3.543 117.588 121.223 -0.154 0.000 3.079 332 L HA 0.722 5.062 4.340 0.000 0.000 0.278 332 L C -0.426 176.378 176.870 -0.111 0.000 1.026 332 L CA -1.620 53.156 54.840 -0.106 0.000 0.963 332 L CB 0.576 42.589 42.059 -0.077 0.000 1.526 332 L HN -0.027 nan 8.230 nan 0.000 0.397 333 L N 2.245 123.410 121.223 -0.096 0.000 2.462 333 L HA 0.389 4.729 4.340 0.000 0.000 0.272 333 L C -0.005 176.789 176.870 -0.127 0.000 1.166 333 L CA -0.083 54.690 54.840 -0.113 0.000 0.880 333 L CB 0.015 41.996 42.059 -0.129 0.000 1.142 333 L HN 0.496 nan 8.230 nan 0.000 0.473 334 R N 2.583 123.016 120.500 -0.112 0.000 2.854 334 R HA 0.475 4.815 4.340 0.000 0.000 0.271 334 R C -0.930 175.310 176.300 -0.101 0.000 0.996 334 R CA -1.041 55.012 56.100 -0.079 0.000 0.961 334 R CB 1.349 31.642 30.300 -0.011 0.000 1.182 334 R HN 0.191 nan 8.270 nan 0.000 0.479 335 F N 0.568 120.534 119.950 0.026 0.000 2.456 335 F HA 0.197 4.724 4.527 0.000 0.000 0.358 335 F C 0.571 176.399 175.800 0.046 0.000 1.095 335 F CA -0.003 58.022 58.000 0.043 0.000 1.216 335 F CB 0.769 39.789 39.000 0.033 0.000 1.125 335 F HN -0.079 nan 8.300 nan 0.000 0.549 336 V N 2.880 122.956 119.914 0.270 0.000 2.487 336 V HA 0.314 4.434 4.120 0.000 0.000 0.298 336 V C 0.333 176.470 176.094 0.070 0.000 1.028 336 V CA -0.418 61.985 62.300 0.173 0.000 0.860 336 V CB 1.604 33.577 31.823 0.250 0.000 0.991 336 V HN 0.914 nan 8.190 nan 0.000 0.427 337 T N 0.231 114.666 114.554 -0.198 0.000 2.959 337 T HA 0.696 5.046 4.350 0.000 0.000 0.254 337 T C 0.310 174.512 174.700 -0.829 0.000 1.003 337 T CA 0.511 62.406 62.100 -0.341 0.000 0.950 337 T CB 0.779 69.578 68.868 -0.115 0.000 1.090 337 T HN 1.230 nan 8.240 nan 0.000 0.503 338 A N 0.777 123.040 122.820 -0.929 0.000 2.597 338 A HA 0.704 5.024 4.320 0.000 0.000 0.292 338 A C -1.211 176.260 177.584 -0.188 0.000 1.057 338 A CA -0.432 51.256 52.037 -0.581 0.000 0.674 338 A CB 1.179 20.085 19.000 -0.157 0.000 1.278 338 A HN 1.099 nan 8.150 nan 0.000 0.416 339 V N -1.256 118.692 119.914 0.057 0.000 2.914 339 V HA 1.026 5.146 4.120 0.000 0.000 0.314 339 V C 0.118 176.422 176.094 0.350 0.000 1.084 339 V CA -0.048 62.386 62.300 0.225 0.000 0.963 339 V CB 1.644 33.580 31.823 0.189 0.000 1.025 339 V HN 2.003 nan 8.190 nan 0.000 0.432 340 G N 1.183 110.221 108.800 0.396 0.000 2.495 340 G HA2 0.754 4.714 3.960 0.000 0.000 0.318 340 G HA3 0.754 4.714 3.960 0.000 0.000 0.318 340 G C -0.463 174.601 174.900 0.273 0.000 1.257 340 G CA -0.098 45.235 45.100 0.387 0.000 0.962 340 G HN 1.487 nan 8.290 nan 0.000 0.483 341 T N -0.830 113.867 114.554 0.238 0.000 2.909 341 T HA 0.731 5.081 4.350 0.000 0.000 0.299 341 T C -0.613 174.204 174.700 0.196 0.000 1.073 341 T CA -0.792 61.432 62.100 0.206 0.000 0.999 341 T CB 2.329 71.273 68.868 0.126 0.000 1.098 341 T HN 0.531 nan 8.240 nan 0.000 0.477 342 Q N 0.469 120.387 119.800 0.197 0.000 2.416 342 Q HA 0.699 5.039 4.340 0.000 0.000 0.279 342 Q C 0.508 176.648 176.000 0.233 0.000 1.101 342 Q CA -1.349 54.566 55.803 0.186 0.000 0.830 342 Q CB 2.158 30.992 28.738 0.160 0.000 1.402 342 Q HN 0.952 nan 8.270 nan 0.000 0.445 343 G N 0.047 108.998 108.800 0.251 0.000 2.666 343 G HA2 0.713 4.673 3.960 0.000 0.000 0.207 343 G HA3 0.713 4.673 3.960 0.000 0.000 0.207 343 G C -1.105 173.975 174.900 0.300 0.000 1.481 343 G CA -0.075 45.222 45.100 0.328 0.000 1.071 343 G HN 0.655 nan 8.290 nan 0.000 0.572 344 A N -1.386 121.647 122.820 0.355 0.000 2.566 344 A HA 0.609 4.929 4.320 0.000 0.000 0.297 344 A C -1.086 176.738 177.584 0.400 0.000 1.059 344 A CA -0.582 51.668 52.037 0.354 0.000 0.691 344 A CB 0.992 20.249 19.000 0.428 0.000 1.282 344 A HN 0.547 nan 8.150 nan 0.000 0.401 345 I N 1.685 122.433 120.570 0.296 0.000 2.336 345 I HA 0.314 4.484 4.170 0.000 0.000 0.292 345 I C 0.964 177.273 176.117 0.320 0.000 0.991 345 I CA -0.514 60.949 61.300 0.272 0.000 1.227 345 I CB 1.855 39.947 38.000 0.153 0.000 1.366 345 I HN 0.645 nan 8.210 nan 0.000 0.466 346 S N 5.554 121.531 115.700 0.462 0.000 2.544 346 S HA -0.034 4.436 4.470 0.000 0.000 0.290 346 S C 1.286 176.016 174.600 0.217 0.000 1.276 346 S CA -0.088 58.394 58.200 0.470 0.000 1.075 346 S CB 0.368 63.907 63.200 0.566 0.000 0.849 346 S HN 0.760 nan 8.310 nan 0.000 0.494 347 K N 3.461 123.929 120.400 0.113 0.000 2.097 347 K HA -0.140 4.180 4.320 0.000 0.000 0.206 347 K C 1.321 177.973 176.600 0.086 0.000 1.049 347 K CA 1.818 58.141 56.287 0.061 0.000 0.933 347 K CB -0.042 32.456 32.500 -0.004 0.000 0.717 347 K HN 0.658 nan 8.250 nan 0.000 0.442 348 E N -0.694 119.584 120.200 0.131 0.000 2.122 348 E HA -0.078 4.272 4.350 0.000 0.000 0.190 348 E C 1.728 178.397 176.600 0.115 0.000 0.977 348 E CA 1.691 58.164 56.400 0.122 0.000 0.820 348 E CB 0.230 30.025 29.700 0.158 0.000 0.770 348 E HN 0.545 nan 8.360 nan 0.000 0.462 349 T N -3.498 111.143 114.554 0.145 0.000 2.959 349 T HA 0.253 4.603 4.350 0.000 0.000 0.254 349 T C 0.565 175.315 174.700 0.083 0.000 1.003 349 T CA -0.046 62.118 62.100 0.107 0.000 0.950 349 T CB 0.265 69.202 68.868 0.115 0.000 1.090 349 T HN -0.107 nan 8.240 nan 0.000 0.503 350 K N 0.600 121.063 120.400 0.104 0.000 3.407 350 K HA -0.119 4.201 4.320 0.000 0.000 0.312 350 K C -0.168 176.451 176.600 0.031 0.000 1.302 350 K CA 0.731 57.062 56.287 0.073 0.000 0.931 350 K CB -1.893 30.635 32.500 0.046 0.000 1.257 350 K HN 0.566 nan 8.250 nan 0.000 0.454 351 K N 1.035 121.438 120.400 0.005 0.000 2.258 351 K HA 0.155 4.475 4.320 0.000 0.000 0.264 351 K C -0.189 176.246 176.600 -0.275 0.000 1.007 351 K CA 0.101 56.273 56.287 -0.192 0.000 0.941 351 K CB 0.526 32.825 32.500 -0.335 0.000 0.966 351 K HN 0.001 nan 8.250 nan 0.000 0.480 352 K N 2.512 122.696 120.400 -0.360 0.000 2.235 352 K HA 0.296 4.616 4.320 0.000 0.000 0.266 352 K C -1.310 175.108 176.600 -0.303 0.000 0.980 352 K CA -0.528 55.668 56.287 -0.152 0.000 0.849 352 K CB 0.973 33.494 32.500 0.036 0.000 1.098 352 K HN 0.355 nan 8.250 nan 0.000 0.445 353 Y N 2.180 122.583 120.300 0.171 0.000 2.425 353 Y HA 0.430 4.980 4.550 0.000 0.000 0.344 353 Y C -0.631 175.422 175.900 0.256 0.000 0.969 353 Y CA -0.957 57.188 58.100 0.074 0.000 1.052 353 Y CB 1.496 39.937 38.460 -0.032 0.000 1.215 353 Y HN 0.510 nan 8.280 nan 0.000 0.451 354 Y N -1.329 119.124 120.300 0.256 0.000 2.624 354 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 354 Y C -1.949 174.114 175.900 0.271 0.000 1.155 354 Y CA -1.811 56.427 58.100 0.231 0.000 1.046 354 Y CB 0.335 38.910 38.460 0.192 0.000 1.316 354 Y HN 0.281 nan 8.280 nan 0.000 0.457 355 V N 3.325 123.487 119.914 0.415 0.000 2.432 355 V HA 0.293 4.413 4.120 0.000 0.000 0.275 355 V C 0.445 176.824 176.094 0.475 0.000 1.043 355 V CA -0.528 62.020 62.300 0.413 0.000 0.925 355 V CB 1.347 33.384 31.823 0.356 0.000 0.985 355 V HN 0.931 nan 8.190 nan 0.000 0.466 356 K N 2.103 122.747 120.400 0.406 0.000 2.202 356 K HA 0.128 4.448 4.320 0.000 0.000 0.201 356 K C 0.638 177.425 176.600 0.312 0.000 1.051 356 K CA 0.887 57.387 56.287 0.354 0.000 0.977 356 K CB 0.443 33.083 32.500 0.233 0.000 0.792 356 K HN 0.820 nan 8.250 nan 0.000 0.469 357 T N -1.272 113.469 114.554 0.312 0.000 2.903 357 T HA 0.544 4.894 4.350 0.000 0.000 0.299 357 T C -1.022 173.913 174.700 0.392 0.000 1.093 357 T CA -0.948 61.297 62.100 0.242 0.000 1.002 357 T CB 1.421 70.350 68.868 0.103 0.000 1.127 357 T HN 0.206 nan 8.240 nan 0.000 0.488 358 Y N -1.221 119.231 120.300 0.252 0.000 2.609 358 Y HA 0.767 5.317 4.550 0.000 0.000 0.336 358 Y C -0.927 175.149 175.900 0.293 0.000 1.129 358 Y CA -1.498 56.756 58.100 0.256 0.000 1.040 358 Y CB 1.211 39.813 38.460 0.236 0.000 1.310 358 Y HN 0.702 nan 8.280 nan 0.000 0.460 359 K N 2.000 122.621 120.400 0.368 0.000 2.132 359 K HA 0.716 5.036 4.320 0.000 0.000 0.241 359 K C -1.212 175.610 176.600 0.370 0.000 1.000 359 K CA -0.840 55.635 56.287 0.313 0.000 0.911 359 K CB 1.841 34.449 32.500 0.180 0.000 1.093 359 K HN 0.673 nan 8.250 nan 0.000 0.460 360 I N 1.650 122.397 120.570 0.296 0.000 2.478 360 I HA 0.178 4.348 4.170 0.000 0.000 0.287 360 I C -1.116 175.048 176.117 0.078 0.000 1.042 360 I CA -0.850 60.542 61.300 0.153 0.000 1.067 360 I CB 2.018 40.037 38.000 0.031 0.000 1.233 360 I HN 0.448 nan 8.210 nan 0.000 0.431 361 D N 5.446 125.873 120.400 0.046 0.000 2.181 361 D HA 0.564 5.204 4.640 0.000 0.000 0.248 361 D C -0.482 175.993 176.300 0.292 0.000 1.020 361 D CA -0.111 53.960 54.000 0.118 0.000 0.891 361 D CB 2.432 43.225 40.800 -0.013 0.000 1.187 361 D HN 0.260 nan 8.370 nan 0.000 0.443 362 V N -1.362 118.748 119.914 0.326 0.000 2.864 362 V HA 0.926 5.046 4.120 0.000 0.000 0.314 362 V C -0.377 175.765 176.094 0.079 0.000 1.073 362 V CA -0.617 61.841 62.300 0.262 0.000 0.956 362 V CB 2.007 33.905 31.823 0.124 0.000 1.023 362 V HN 0.452 nan 8.190 nan 0.000 0.435 363 S N 0.575 116.171 115.700 -0.174 0.000 2.537 363 S HA 0.531 5.001 4.470 0.000 0.000 0.270 363 S C 0.668 175.150 174.600 -0.198 0.000 1.142 363 S CA 0.117 58.014 58.200 -0.505 0.000 0.870 363 S CB 2.064 64.344 63.200 -1.533 0.000 1.112 363 S HN 1.781 nan 8.310 nan 0.000 0.466 364 S N 2.454 118.043 115.700 -0.186 0.000 2.478 364 S HA 0.016 4.486 4.470 0.000 0.000 0.222 364 S C 0.889 175.493 174.600 0.008 0.000 1.008 364 S CA 0.948 59.118 58.200 -0.050 0.000 0.928 364 S CB -0.451 62.705 63.200 -0.074 0.000 0.781 364 S HN 0.819 nan 8.310 nan 0.000 0.518 365 N N -0.270 118.289 118.700 -0.235 0.000 2.145 365 N HA 0.283 5.023 4.740 0.000 0.000 0.219 365 N C 1.152 176.183 175.510 -0.797 0.000 1.266 365 N CA 0.521 53.413 53.050 -0.263 0.000 0.902 365 N CB -0.064 38.294 38.487 -0.215 0.000 1.078 365 N HN 0.498 nan 8.380 nan 0.000 0.513 366 G N 0.018 107.883 108.800 -1.557 0.000 2.176 366 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 366 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 366 G C 0.666 175.077 174.900 -0.816 0.000 0.979 366 G CA 0.685 44.672 45.100 -1.855 0.000 0.641 366 G HN 0.367 nan 8.290 nan 0.000 0.530 367 E N 0.178 119.965 120.200 -0.689 0.000 2.354 367 E HA 0.115 4.465 4.350 0.000 0.000 0.203 367 E C 0.061 176.454 176.600 -0.344 0.000 0.841 367 E CA 0.279 56.492 56.400 -0.312 0.000 1.046 367 E CB 0.385 29.965 29.700 -0.200 0.000 1.040 367 E HN 0.566 nan 8.360 nan 0.000 0.504 368 D N 0.544 120.622 120.400 -0.538 0.000 2.329 368 D HA 0.228 4.868 4.640 0.000 0.000 0.232 368 D C -0.630 175.348 176.300 -0.537 0.000 1.088 368 D CA -0.154 53.634 54.000 -0.353 0.000 0.835 368 D CB 0.763 41.426 40.800 -0.228 0.000 1.078 368 D HN -0.080 nan 8.370 nan 0.000 0.495 369 W N 2.080 123.308 121.300 -0.119 0.000 2.647 369 W HA 0.640 5.300 4.660 -0.000 0.000 0.353 369 W C 0.016 176.492 176.519 -0.073 0.000 1.080 369 W CA -0.804 56.474 57.345 -0.112 0.000 1.208 369 W CB 1.757 31.127 29.460 -0.151 0.000 1.396 369 W HN 0.120 nan 8.180 nan 0.000 0.573 370 I N 0.804 121.504 120.570 0.217 0.000 2.752 370 I HA 0.350 4.520 4.170 0.000 0.000 0.295 370 I C -0.627 175.558 176.117 0.113 0.000 1.219 370 I CA -0.495 60.875 61.300 0.117 0.000 1.030 370 I CB 2.001 40.034 38.000 0.055 0.000 1.259 370 I HN 0.253 nan 8.210 nan 0.000 0.423 371 T N 7.061 121.656 114.554 0.070 0.000 2.856 371 T HA 0.452 4.802 4.350 0.000 0.000 0.292 371 T C 0.217 174.935 174.700 0.030 0.000 0.980 371 T CA -0.207 61.924 62.100 0.051 0.000 1.091 371 T CB 0.641 69.531 68.868 0.036 0.000 0.936 371 T HN 0.287 nan 8.240 nan 0.000 0.503 372 I N 3.446 124.031 120.570 0.024 0.000 2.598 372 I HA 0.141 4.312 4.170 0.000 0.000 0.284 372 I C 0.712 176.816 176.117 -0.022 0.000 1.140 372 I CA 0.454 61.751 61.300 -0.005 0.000 1.420 372 I CB 0.261 38.249 38.000 -0.019 0.000 1.387 372 I HN 0.402 nan 8.210 nan 0.000 0.553 373 K N 5.501 125.884 120.400 -0.028 0.000 2.435 373 K HA 0.397 4.717 4.320 0.000 0.000 0.251 373 K C -0.800 175.773 176.600 -0.045 0.000 0.954 373 K CA -0.823 55.436 56.287 -0.045 0.000 0.820 373 K CB 2.336 34.822 32.500 -0.023 0.000 1.292 373 K HN 0.463 nan 8.250 nan 0.000 0.436 374 E N 1.648 121.809 120.200 -0.064 0.000 2.145 374 E HA 0.269 4.619 4.350 0.000 0.000 0.262 374 E C 0.253 176.833 176.600 -0.035 0.000 0.883 374 E CA 0.015 56.387 56.400 -0.047 0.000 0.748 374 E CB 0.970 30.627 29.700 -0.072 0.000 1.140 374 E HN 0.772 nan 8.360 nan 0.000 0.417 375 G N 5.571 114.360 108.800 -0.018 0.000 2.602 375 G HA2 -0.403 3.557 3.960 0.000 0.000 0.310 375 G HA3 -0.403 3.557 3.960 0.000 0.000 0.310 375 G C 0.643 175.534 174.900 -0.016 0.000 1.183 375 G CA 0.644 45.736 45.100 -0.014 0.000 0.979 375 G HN 0.592 nan 8.290 nan 0.000 0.545 376 N N 1.330 120.019 118.700 -0.019 0.000 2.234 376 N HA 0.250 4.990 4.740 0.000 0.000 0.227 376 N C -0.137 175.357 175.510 -0.026 0.000 1.151 376 N CA 0.320 53.358 53.050 -0.018 0.000 0.865 376 N CB 0.143 38.621 38.487 -0.014 0.000 1.066 376 N HN 0.530 nan 8.380 nan 0.000 0.515 377 K N 1.234 121.611 120.400 -0.038 0.000 2.244 377 K HA 0.405 4.725 4.320 0.000 0.000 0.260 377 K C -2.590 173.972 176.600 -0.063 0.000 0.951 377 K CA -2.091 54.166 56.287 -0.051 0.000 0.826 377 K CB 1.910 34.374 32.500 -0.061 0.000 1.108 377 K HN 0.072 nan 8.250 nan 0.000 0.433 378 P HA 0.012 nan 4.420 nan 0.000 0.271 378 P C -0.339 176.884 177.300 -0.129 0.000 1.216 378 P CA -0.332 62.726 63.100 -0.069 0.000 0.771 378 P CB 0.692 32.369 31.700 -0.039 0.000 0.864 379 V N 5.144 124.935 119.914 -0.205 0.000 2.470 379 V HA 0.051 4.171 4.120 0.000 0.000 0.276 379 V C 0.946 176.811 176.094 -0.382 0.000 1.040 379 V CA -0.134 61.917 62.300 -0.416 0.000 1.008 379 V CB 0.110 31.444 31.823 -0.815 0.000 0.990 379 V HN 0.379 nan 8.190 nan 0.000 0.477 380 L N 6.502 127.540 121.223 -0.308 0.000 2.302 380 L HA 0.394 4.734 4.340 0.000 0.000 0.285 380 L C -0.163 176.535 176.870 -0.286 0.000 1.090 380 L CA -0.047 54.672 54.840 -0.201 0.000 0.866 380 L CB -0.069 41.928 42.059 -0.104 0.000 1.244 380 L HN 0.460 nan 8.230 nan 0.000 0.435 381 F N 1.635 121.401 119.950 -0.307 0.000 2.459 381 F HA 0.118 4.645 4.527 0.000 0.000 0.346 381 F C 1.000 176.588 175.800 -0.354 0.000 1.128 381 F CA -0.042 57.721 58.000 -0.395 0.000 1.268 381 F CB 0.451 39.031 39.000 -0.699 0.000 1.161 381 F HN 0.375 nan 8.300 nan 0.000 0.583 382 Q N 1.965 121.786 119.800 0.035 0.000 2.296 382 Q HA 0.336 4.676 4.340 0.000 0.000 0.257 382 Q C 0.453 176.558 176.000 0.175 0.000 0.942 382 Q CA -0.118 55.734 55.803 0.082 0.000 0.939 382 Q CB 1.457 30.245 28.738 0.083 0.000 1.198 382 Q HN 0.913 nan 8.270 nan 0.000 0.429 383 G N 2.953 111.915 108.800 0.270 0.000 3.392 383 G HA2 0.206 4.166 3.960 0.000 0.000 0.188 383 G HA3 0.206 4.166 3.960 0.000 0.000 0.188 383 G C -0.208 174.867 174.900 0.292 0.000 1.485 383 G CA -0.481 44.873 45.100 0.424 0.000 0.943 383 G HN 0.549 nan 8.290 nan 0.000 0.627 384 N N -0.359 118.528 118.700 0.312 0.000 2.493 384 N HA 0.423 5.163 4.740 0.000 0.000 0.275 384 N C 0.656 176.230 175.510 0.107 0.000 1.186 384 N CA 0.351 53.506 53.050 0.175 0.000 0.978 384 N CB 1.515 40.107 38.487 0.174 0.000 1.184 384 N HN 0.482 nan 8.380 nan 0.000 0.487 385 T N -3.310 111.146 114.554 -0.163 0.000 3.043 385 T HA 0.249 4.599 4.350 0.000 0.000 0.272 385 T C -0.244 174.015 174.700 -0.735 0.000 0.990 385 T CA -0.347 61.609 62.100 -0.239 0.000 0.897 385 T CB -0.594 68.243 68.868 -0.053 0.000 1.111 385 T HN 0.701 nan 8.240 nan 0.000 0.529 386 N N -0.325 117.757 118.700 -1.030 0.000 3.116 386 N HA 0.427 5.167 4.740 0.000 0.000 0.244 386 N C -3.032 172.145 175.510 -0.556 0.000 1.485 386 N CA -1.643 50.903 53.050 -0.841 0.000 0.884 386 N CB 0.603 38.914 38.487 -0.293 0.000 1.415 386 N HN -0.211 nan 8.380 nan 0.000 0.524 387 P HA 0.092 nan 4.420 nan 0.000 0.251 387 P C 0.372 177.724 177.300 0.086 0.000 1.223 387 P CA 0.810 63.969 63.100 0.098 0.000 0.796 387 P CB 0.215 32.037 31.700 0.204 0.000 1.068 388 T N -4.951 109.621 114.554 0.030 0.000 3.056 388 T HA 0.112 4.462 4.350 0.000 0.000 0.241 388 T C 0.596 175.321 174.700 0.042 0.000 1.006 388 T CA 0.017 62.144 62.100 0.046 0.000 1.115 388 T CB -0.611 68.275 68.868 0.031 0.000 0.939 388 T HN -0.116 nan 8.240 nan 0.000 0.462 389 D N 2.188 122.599 120.400 0.019 0.000 2.341 389 D HA 0.421 5.061 4.640 0.000 0.000 0.245 389 D C -0.228 176.108 176.300 0.059 0.000 1.106 389 D CA -0.396 53.622 54.000 0.030 0.000 0.905 389 D CB 1.619 42.425 40.800 0.011 0.000 1.202 389 D HN 0.095 nan 8.370 nan 0.000 0.426 390 V N 1.972 121.930 119.914 0.074 0.000 2.530 390 V HA 0.166 4.286 4.120 0.000 0.000 0.282 390 V C 0.411 176.566 176.094 0.102 0.000 1.048 390 V CA -0.452 61.911 62.300 0.105 0.000 0.997 390 V CB 1.352 33.243 31.823 0.114 0.000 0.987 390 V HN 0.221 nan 8.190 nan 0.000 0.477 391 V N 5.805 125.800 119.914 0.137 0.000 2.409 391 V HA 0.359 4.479 4.120 0.000 0.000 0.291 391 V C -0.088 176.112 176.094 0.177 0.000 1.020 391 V CA -0.620 61.765 62.300 0.141 0.000 0.848 391 V CB 1.938 33.856 31.823 0.158 0.000 0.990 391 V HN 0.618 nan 8.190 nan 0.000 0.430 392 V N 4.371 124.362 119.914 0.127 0.000 2.406 392 V HA 0.632 4.752 4.120 0.000 0.000 0.272 392 V C 0.611 176.788 176.094 0.138 0.000 1.043 392 V CA -0.287 62.083 62.300 0.116 0.000 0.915 392 V CB 1.404 33.206 31.823 -0.035 0.000 0.988 392 V HN 0.967 nan 8.190 nan 0.000 0.466 393 A N 5.673 128.606 122.820 0.187 0.000 2.256 393 A HA 0.717 5.037 4.320 0.000 0.000 0.317 393 A C -0.441 177.243 177.584 0.165 0.000 1.318 393 A CA -0.450 51.717 52.037 0.217 0.000 0.894 393 A CB 0.751 19.890 19.000 0.232 0.000 1.165 393 A HN 0.631 nan 8.150 nan 0.000 0.525 394 V N 3.648 123.686 119.914 0.207 0.000 2.546 394 V HA 0.305 4.425 4.120 0.000 0.000 0.284 394 V C -0.070 176.308 176.094 0.473 0.000 1.050 394 V CA -0.450 61.952 62.300 0.170 0.000 0.981 394 V CB 0.565 32.443 31.823 0.092 0.000 0.990 394 V HN 0.672 nan 8.190 nan 0.000 0.474 395 F N 4.955 125.049 119.950 0.239 0.000 2.450 395 F HA 0.317 4.844 4.527 0.000 0.000 0.339 395 F C -0.824 175.108 175.800 0.220 0.000 1.146 395 F CA -2.534 55.660 58.000 0.323 0.000 1.267 395 F CB -0.238 38.896 39.000 0.223 0.000 1.178 395 F HN 0.379 nan 8.300 nan 0.000 0.585 396 P HA -0.147 nan 4.420 nan 0.000 0.218 396 P C -0.143 177.267 177.300 0.184 0.000 1.146 396 P CA 1.534 64.753 63.100 0.199 0.000 0.813 396 P CB 0.338 32.108 31.700 0.115 0.000 0.778 397 K N -1.504 119.043 120.400 0.246 0.000 2.557 397 K HA 0.310 4.630 4.320 0.000 0.000 0.257 397 K C -3.093 173.670 176.600 0.272 0.000 0.933 397 K CA -2.199 54.206 56.287 0.197 0.000 0.820 397 K CB 1.786 34.378 32.500 0.153 0.000 1.330 397 K HN -0.323 nan 8.250 nan 0.000 0.432 398 P HA 0.114 nan 4.420 nan 0.000 0.265 398 P C -0.984 176.504 177.300 0.313 0.000 1.193 398 P CA 0.051 63.301 63.100 0.251 0.000 0.765 398 P CB 0.442 32.231 31.700 0.148 0.000 0.823 399 L N 3.171 124.614 121.223 0.366 0.000 2.362 399 L HA 0.519 4.859 4.340 0.000 0.000 0.271 399 L C 0.134 177.132 176.870 0.213 0.000 1.002 399 L CA -0.935 54.072 54.840 0.277 0.000 0.818 399 L CB 1.806 44.022 42.059 0.261 0.000 1.298 399 L HN 0.213 nan 8.230 nan 0.000 0.420 400 I N 1.789 122.405 120.570 0.076 0.000 2.301 400 I HA 0.396 4.566 4.170 0.000 0.000 0.292 400 I C 0.135 176.229 176.117 -0.037 0.000 1.046 400 I CA 0.298 61.539 61.300 -0.098 0.000 1.282 400 I CB 1.384 39.249 38.000 -0.225 0.000 1.409 400 I HN 0.596 nan 8.210 nan 0.000 0.484 401 T N 4.757 119.297 114.554 -0.023 0.000 2.739 401 T HA 0.360 4.710 4.350 0.000 0.000 0.303 401 T C 0.227 174.921 174.700 -0.010 0.000 1.389 401 T CA -0.498 61.605 62.100 0.007 0.000 1.001 401 T CB 2.015 70.925 68.868 0.069 0.000 1.436 401 T HN 0.692 nan 8.240 nan 0.000 0.500 402 R N -0.185 120.317 120.500 0.005 0.000 2.243 402 R HA 0.411 4.751 4.340 0.000 0.000 0.193 402 R C -0.577 175.606 176.300 -0.194 0.000 0.933 402 R CA 0.164 56.203 56.100 -0.101 0.000 1.105 402 R CB 0.421 30.664 30.300 -0.095 0.000 1.169 402 R HN 0.453 nan 8.270 nan 0.000 0.599 403 F N 1.133 121.052 119.950 -0.052 0.000 2.458 403 F HA 0.445 4.972 4.527 0.000 0.000 0.336 403 F C -0.518 175.370 175.800 0.147 0.000 1.114 403 F CA -0.899 57.118 58.000 0.029 0.000 0.987 403 F CB 2.191 41.152 39.000 -0.066 0.000 1.130 403 F HN -0.322 nan 8.300 nan 0.000 0.458 404 V N 4.047 124.164 119.914 0.339 0.000 2.444 404 V HA 0.523 4.644 4.120 0.000 0.000 0.294 404 V C -0.453 175.758 176.094 0.195 0.000 1.022 404 V CA -0.914 61.549 62.300 0.272 0.000 0.850 404 V CB 1.750 33.697 31.823 0.206 0.000 0.992 404 V HN 0.720 nan 8.190 nan 0.000 0.426 405 R N 5.097 125.667 120.500 0.117 0.000 2.439 405 R HA 0.644 4.984 4.340 0.000 0.000 0.310 405 R C -1.287 174.947 176.300 -0.110 0.000 0.955 405 R CA -0.609 55.422 56.100 -0.115 0.000 0.853 405 R CB 1.225 31.198 30.300 -0.546 0.000 1.171 405 R HN 0.712 nan 8.270 nan 0.000 0.449 406 I N 4.941 125.414 120.570 -0.162 0.000 2.342 406 I HA 0.228 4.398 4.170 0.000 0.000 0.291 406 I C -0.034 176.104 176.117 0.034 0.000 1.010 406 I CA -0.355 60.874 61.300 -0.118 0.000 1.308 406 I CB 1.428 39.175 38.000 -0.422 0.000 1.400 406 I HN 0.415 nan 8.210 nan 0.000 0.488 407 K N 7.315 127.821 120.400 0.177 0.000 2.527 407 K HA 0.395 4.715 4.320 0.000 0.000 0.240 407 K C -2.636 174.168 176.600 0.339 0.000 0.989 407 K CA -1.807 54.631 56.287 0.251 0.000 0.985 407 K CB 1.152 33.778 32.500 0.209 0.000 1.221 407 K HN 0.184 nan 8.250 nan 0.000 0.458 408 P HA -0.106 nan 4.420 nan 0.000 0.262 408 P C -0.101 177.495 177.300 0.493 0.000 1.182 408 P CA 0.370 63.718 63.100 0.413 0.000 0.761 408 P CB 1.098 32.978 31.700 0.300 0.000 0.795 409 A N 2.903 126.015 122.820 0.486 0.000 1.984 409 A HA 0.259 4.579 4.320 0.000 0.000 0.203 409 A C 0.711 178.446 177.584 0.251 0.000 1.292 409 A CA 1.200 53.467 52.037 0.384 0.000 0.782 409 A CB -0.211 18.918 19.000 0.215 0.000 0.924 409 A HN 0.532 nan 8.150 nan 0.000 0.475 410 T N -3.644 111.029 114.554 0.198 0.000 2.883 410 T HA 0.613 4.963 4.350 0.000 0.000 0.301 410 T C -1.000 173.767 174.700 0.113 0.000 1.158 410 T CA -0.381 61.593 62.100 -0.210 0.000 1.007 410 T CB 1.469 70.225 68.868 -0.186 0.000 1.186 410 T HN 1.088 nan 8.240 nan 0.000 0.499 411 W N -0.355 120.956 121.300 0.018 0.000 3.059 411 W HA 0.772 5.432 4.660 0.000 0.000 0.329 411 W C -1.552 174.866 176.519 -0.168 0.000 1.246 411 W CA -0.960 56.354 57.345 -0.052 0.000 1.190 411 W CB 0.858 30.295 29.460 -0.038 0.000 1.423 411 W HN 0.773 nan 8.180 nan 0.000 0.571 412 E N 1.001 121.096 120.200 -0.176 0.000 2.133 412 E HA 0.538 4.888 4.350 0.000 0.000 0.274 412 E C 0.562 177.090 176.600 -0.121 0.000 0.930 412 E CA 0.615 56.810 56.400 -0.342 0.000 0.770 412 E CB 1.262 30.389 29.700 -0.955 0.000 1.104 412 E HN 0.641 nan 8.360 nan 0.000 0.403 413 T N 1.617 116.187 114.554 0.027 0.000 12.380 413 T HA -0.213 4.137 4.350 0.000 0.000 0.415 413 T C 0.542 175.381 174.700 0.231 0.000 1.471 413 T CA 1.384 63.517 62.100 0.055 0.000 2.420 413 T CB -1.508 67.260 68.868 -0.167 0.000 2.818 413 T HN 0.926 nan 8.240 nan 0.000 0.798 414 G N -0.532 108.447 108.800 0.298 0.000 2.466 414 G HA2 0.559 4.520 3.960 0.000 0.000 0.291 414 G HA3 0.559 4.520 3.960 0.000 0.000 0.291 414 G C -1.634 173.105 174.900 -0.269 0.000 1.460 414 G CA -0.871 44.201 45.100 -0.047 0.000 0.791 414 G HN 0.500 nan 8.290 nan 0.000 0.505 415 I N 1.710 121.854 120.570 -0.709 0.000 2.379 415 I HA 0.424 4.594 4.170 0.000 0.000 0.290 415 I C 0.461 176.265 176.117 -0.523 0.000 1.063 415 I CA 0.199 61.150 61.300 -0.582 0.000 1.351 415 I CB 1.184 38.715 38.000 -0.783 0.000 1.410 415 I HN 0.284 nan 8.210 nan 0.000 0.505 416 S N 7.732 123.311 115.700 -0.202 0.000 2.541 416 S HA 0.796 5.266 4.470 0.000 0.000 0.280 416 S C -0.735 173.964 174.600 0.165 0.000 1.112 416 S CA -0.690 57.460 58.200 -0.084 0.000 0.925 416 S CB 1.271 64.473 63.200 0.003 0.000 1.067 416 S HN 0.503 nan 8.310 nan 0.000 0.479 417 M N 3.230 123.004 119.600 0.289 0.000 2.421 417 M HA 0.520 5.000 4.480 0.000 0.000 0.287 417 M C -0.989 175.544 176.300 0.387 0.000 1.183 417 M CA -0.586 54.929 55.300 0.360 0.000 0.916 417 M CB 2.749 35.588 32.600 0.399 0.000 1.701 417 M HN 0.502 nan 8.290 nan 0.000 0.470 418 R N 1.673 122.365 120.500 0.320 0.000 2.750 418 R HA 0.889 5.229 4.340 0.000 0.000 0.281 418 R C -1.535 174.948 176.300 0.304 0.000 0.972 418 R CA -0.604 55.657 56.100 0.268 0.000 0.912 418 R CB 2.559 32.973 30.300 0.189 0.000 1.187 418 R HN 0.666 nan 8.270 nan 0.000 0.464 419 F N -1.129 118.840 119.950 0.032 0.000 2.713 419 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 419 F C -1.347 174.419 175.800 -0.056 0.000 1.141 419 F CA -1.081 56.914 58.000 -0.008 0.000 0.939 419 F CB 1.793 40.766 39.000 -0.046 0.000 1.325 419 F HN 0.346 nan 8.300 nan 0.000 0.453 420 E N 0.934 121.131 120.200 -0.004 0.000 2.343 420 E HA 0.748 5.099 4.350 0.000 0.000 0.270 420 E C -2.052 174.396 176.600 -0.253 0.000 0.895 420 E CA -0.858 55.377 56.400 -0.275 0.000 0.767 420 E CB 2.485 31.948 29.700 -0.395 0.000 1.248 420 E HN 0.697 nan 8.360 nan 0.000 0.440 421 V N 3.672 123.366 119.914 -0.367 0.000 2.555 421 V HA 0.489 4.609 4.120 0.000 0.000 0.302 421 V C -1.015 174.782 176.094 -0.495 0.000 1.038 421 V CA -0.676 61.469 62.300 -0.259 0.000 0.887 421 V CB 0.980 32.799 31.823 -0.007 0.000 0.991 421 V HN 0.605 nan 8.190 nan 0.000 0.434 422 Y N 2.113 122.392 120.300 -0.034 0.000 2.429 422 Y HA 0.905 5.456 4.550 0.000 0.000 0.342 422 Y C 0.751 176.613 175.900 -0.064 0.000 1.004 422 Y CA 0.158 58.225 58.100 -0.055 0.000 1.075 422 Y CB 2.334 40.748 38.460 -0.077 0.000 1.214 422 Y HN 0.895 nan 8.280 nan 0.000 0.455 423 G N -0.357 108.519 108.800 0.127 0.000 2.498 423 G HA2 0.451 4.411 3.960 0.000 0.000 0.181 423 G HA3 0.451 4.411 3.960 0.000 0.000 0.181 423 G C -1.387 173.575 174.900 0.103 0.000 1.169 423 G CA -0.144 45.017 45.100 0.101 0.000 0.992 423 G HN 1.177 nan 8.290 nan 0.000 0.490 424 c N -1.614 117.074 118.600 0.147 0.000 3.306 424 c HA 0.827 5.397 4.570 0.000 0.000 0.335 424 c C -0.470 173.729 174.090 0.183 0.000 1.382 424 c CA -1.346 55.066 56.329 0.137 0.000 1.254 424 c CB 0.866 43.438 42.510 0.104 0.000 1.555 424 c HN 0.948 nan 8.230 nan 0.000 0.463 425 K N 0.877 121.354 120.400 0.129 0.000 2.382 425 K HA 0.503 4.823 4.320 0.000 0.000 0.275 425 K C -0.424 176.285 176.600 0.182 0.000 1.009 425 K CA 0.203 56.552 56.287 0.103 0.000 0.970 425 K CB 0.431 32.965 32.500 0.056 0.000 0.934 425 K HN 0.539 nan 8.250 nan 0.000 0.479 426 I N 1.899 122.521 120.570 0.087 0.000 2.416 426 I HA 0.073 4.243 4.170 0.000 0.000 0.288 426 I C 0.659 176.821 176.117 0.075 0.000 1.051 426 I CA 0.126 61.475 61.300 0.081 0.000 1.375 426 I CB 1.282 39.188 38.000 -0.156 0.000 1.407 426 I HN 0.602 nan 8.210 nan 0.000 0.516 427 T N 0.000 114.624 114.554 0.116 0.000 3.816 427 T HA 0.000 4.350 4.350 0.000 0.000 0.228 427 T CA 0.000 62.144 62.100 0.073 0.000 1.349 427 T CB 0.000 68.912 68.868 0.074 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658