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 2i3p_1_B DATA FIRST_RESID 302 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIRPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 302 N HA 0.000 nan 4.740 nan 0.000 0.220 302 N C 0.000 175.470 175.510 -0.066 0.000 1.280 302 N CA 0.000 53.052 53.050 0.003 0.000 0.885 302 N CB 0.000 38.492 38.487 0.008 0.000 1.341 303 T N 1.083 115.562 114.554 -0.125 0.000 2.940 303 T HA 0.106 4.456 4.350 -0.000 0.000 0.309 303 T C 0.088 174.511 174.700 -0.461 0.000 1.056 303 T CA 0.408 62.346 62.100 -0.268 0.000 1.137 303 T CB 0.430 69.114 68.868 -0.307 0.000 0.976 303 T HN -0.096 nan 8.240 nan 0.000 0.547 304 K N 3.916 124.094 120.400 -0.369 0.000 2.156 304 K HA 0.319 4.639 4.320 -0.000 0.000 0.271 304 K C -1.054 175.344 176.600 -0.337 0.000 0.995 304 K CA -0.364 55.751 56.287 -0.286 0.000 0.890 304 K CB 1.128 33.566 32.500 -0.104 0.000 1.073 304 K HN 0.605 nan 8.250 nan 0.000 0.454 305 Y N 0.460 120.826 120.300 0.111 0.000 2.409 305 Y HA 0.174 4.723 4.550 -0.000 0.000 0.339 305 Y C 0.959 176.954 175.900 0.159 0.000 1.033 305 Y CA -1.083 57.110 58.100 0.155 0.000 1.094 305 Y CB 1.009 39.648 38.460 0.299 0.000 1.210 305 Y HN 0.542 nan 8.280 nan 0.000 0.456 306 N N 3.055 121.950 118.700 0.325 0.000 2.483 306 N HA -0.067 4.673 4.740 -0.000 0.000 0.264 306 N C 1.050 176.711 175.510 0.251 0.000 1.197 306 N CA 0.232 53.416 53.050 0.224 0.000 0.927 306 N CB 0.844 39.428 38.487 0.161 0.000 1.065 306 N HN 0.895 nan 8.380 nan 0.000 0.461 307 K N 3.774 124.266 120.400 0.152 0.000 2.020 307 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 307 K C 1.157 177.713 176.600 -0.075 0.000 1.050 307 K CA 1.642 57.966 56.287 0.062 0.000 0.929 307 K CB 0.037 32.561 32.500 0.040 0.000 0.714 307 K HN 0.658 nan 8.250 nan 0.000 0.443 308 E N -0.354 119.840 120.200 -0.009 0.000 2.110 308 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 308 E C 1.900 178.531 176.600 0.052 0.000 0.988 308 E CA 1.276 57.665 56.400 -0.019 0.000 0.804 308 E CB -0.256 29.456 29.700 0.019 0.000 0.745 308 E HN 0.349 nan 8.360 nan 0.000 0.458 309 F N 1.656 121.600 119.950 -0.010 0.000 2.075 309 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 309 F C 1.930 177.760 175.800 0.050 0.000 1.113 309 F CA 1.337 59.350 58.000 0.022 0.000 1.218 309 F CB -0.351 38.666 39.000 0.029 0.000 0.984 309 F HN -0.105 nan 8.300 nan 0.000 0.472 310 L N -0.211 120.942 121.223 -0.117 0.000 2.042 310 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 310 L C 2.593 179.317 176.870 -0.243 0.000 1.076 310 L CA 1.239 55.954 54.840 -0.209 0.000 0.749 310 L CB -0.816 41.304 42.059 0.103 0.000 0.893 310 L HN 0.260 nan 8.230 nan 0.000 0.432 311 L N -1.519 119.474 121.223 -0.383 0.000 1.989 311 L HA -0.294 4.046 4.340 -0.000 0.000 0.211 311 L C 2.627 179.409 176.870 -0.147 0.000 1.071 311 L CA 1.653 56.241 54.840 -0.420 0.000 0.749 311 L CB -0.638 41.158 42.059 -0.438 0.000 0.890 311 L HN 0.211 nan 8.230 nan 0.000 0.431 312 Y N -0.042 120.148 120.300 -0.185 0.000 2.145 312 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 312 Y C 2.352 178.212 175.900 -0.068 0.000 1.145 312 Y CA 1.592 59.641 58.100 -0.085 0.000 1.148 312 Y CB -0.244 38.191 38.460 -0.041 0.000 0.981 312 Y HN 0.032 nan 8.280 nan 0.000 0.507 313 L N 0.914 122.093 121.223 -0.074 0.000 2.042 313 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 313 L C 2.496 179.335 176.870 -0.052 0.000 1.076 313 L CA 2.066 56.831 54.840 -0.124 0.000 0.749 313 L CB -1.524 40.258 42.059 -0.461 0.000 0.893 313 L HN 0.346 nan 8.230 nan 0.000 0.432 314 A N -0.610 122.159 122.820 -0.085 0.000 1.892 314 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 314 A C 2.369 179.936 177.584 -0.028 0.000 1.188 314 A CA 1.920 53.943 52.037 -0.022 0.000 0.631 314 A CB -1.605 17.421 19.000 0.042 0.000 0.822 314 A HN 0.527 nan 8.150 nan 0.000 0.447 315 G N -1.720 107.027 108.800 -0.088 0.000 2.421 315 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 315 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 315 G C 1.473 176.288 174.900 -0.141 0.000 1.171 315 G CA 1.073 46.099 45.100 -0.123 0.000 0.775 315 G HN 0.458 nan 8.290 nan 0.000 0.543 316 F N 0.981 120.744 119.950 -0.311 0.000 2.202 316 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 316 F C 2.670 178.419 175.800 -0.085 0.000 1.082 316 F CA 1.092 58.951 58.000 -0.236 0.000 1.313 316 F CB 0.057 38.926 39.000 -0.219 0.000 1.024 316 F HN 0.008 nan 8.300 nan 0.000 0.495 317 V N -0.221 119.755 119.914 0.102 0.000 2.379 317 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 317 V C 1.967 178.056 176.094 -0.009 0.000 1.044 317 V CA 2.000 64.374 62.300 0.124 0.000 1.036 317 V CB -0.598 31.407 31.823 0.304 0.000 0.664 317 V HN 0.207 nan 8.190 nan 0.000 0.453 318 D N 0.495 120.872 120.400 -0.038 0.000 2.221 318 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 318 D C 1.987 178.213 176.300 -0.124 0.000 0.982 318 D CA 1.561 55.524 54.000 -0.062 0.000 0.857 318 D CB -0.215 40.550 40.800 -0.058 0.000 0.934 318 D HN 0.500 nan 8.370 nan 0.000 0.475 319 G N 0.399 109.068 108.800 -0.217 0.000 2.572 319 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 319 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 319 G C 1.179 175.893 174.900 -0.310 0.000 1.246 319 G CA 0.318 45.242 45.100 -0.294 0.000 0.835 319 G HN 0.079 nan 8.290 nan 0.000 0.551 320 D N 0.658 120.777 120.400 -0.468 0.000 2.367 320 D HA 0.154 4.794 4.640 -0.000 0.000 0.207 320 D C 1.642 177.836 176.300 -0.177 0.000 1.034 320 D CA 0.299 54.095 54.000 -0.341 0.000 0.861 320 D CB 0.240 40.763 40.800 -0.463 0.000 0.943 320 D HN 0.264 nan 8.370 nan 0.000 0.515 321 G N -0.014 108.710 108.800 -0.127 0.000 2.611 321 G HA2 0.338 4.298 3.960 -0.000 0.000 0.273 321 G HA3 0.338 4.298 3.960 -0.000 0.000 0.273 321 G C -0.399 174.460 174.900 -0.069 0.000 1.305 321 G CA -0.104 44.956 45.100 -0.067 0.000 1.010 321 G HN 0.087 nan 8.290 nan 0.000 0.509 322 S N -1.052 114.603 115.700 -0.075 0.000 2.584 322 S HA 0.323 4.793 4.470 -0.000 0.000 0.282 322 S C -1.127 173.492 174.600 0.031 0.000 1.138 322 S CA -0.777 57.406 58.200 -0.028 0.000 0.987 322 S CB 0.423 63.587 63.200 -0.060 0.000 1.137 322 S HN 0.441 nan 8.310 nan 0.000 0.457 323 I N 5.817 126.448 120.570 0.101 0.000 2.304 323 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 323 I C -0.178 175.990 176.117 0.085 0.000 1.018 323 I CA -0.421 60.972 61.300 0.155 0.000 1.260 323 I CB 0.571 38.664 38.000 0.156 0.000 1.390 323 I HN 0.574 nan 8.210 nan 0.000 0.475 324 I N 5.226 125.846 120.570 0.083 0.000 2.465 324 I HA 0.659 4.829 4.170 -0.000 0.000 0.291 324 I C 0.038 176.191 176.117 0.060 0.000 1.014 324 I CA -0.640 60.692 61.300 0.053 0.000 1.093 324 I CB 2.165 40.181 38.000 0.028 0.000 1.267 324 I HN 0.623 nan 8.210 nan 0.000 0.431 325 A N 6.065 128.914 122.820 0.047 0.000 2.330 325 A HA 0.805 5.125 4.320 -0.000 0.000 0.313 325 A C -0.848 176.751 177.584 0.027 0.000 1.124 325 A CA -0.489 51.575 52.037 0.046 0.000 0.774 325 A CB 1.155 20.186 19.000 0.052 0.000 1.198 325 A HN 0.739 nan 8.150 nan 0.000 0.465 326 Q N 1.615 121.429 119.800 0.023 0.000 2.397 326 Q HA 0.497 4.837 4.340 -0.000 0.000 0.275 326 Q C -1.263 174.737 176.000 0.001 0.000 1.090 326 Q CA -0.910 54.899 55.803 0.011 0.000 0.809 326 Q CB 2.565 31.314 28.738 0.017 0.000 1.362 326 Q HN 0.595 nan 8.270 nan 0.000 0.431 327 I N 2.283 122.851 120.570 -0.005 0.000 2.306 327 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 327 I C -0.181 175.969 176.117 0.054 0.000 1.036 327 I CA -0.246 61.056 61.300 0.004 0.000 1.221 327 I CB 0.754 38.727 38.000 -0.044 0.000 1.385 327 I HN 0.445 nan 8.210 nan 0.000 0.472 328 R N 7.913 128.439 120.500 0.043 0.000 2.198 328 R HA 0.346 4.686 4.340 -0.000 0.000 0.339 328 R C -2.299 174.005 176.300 0.007 0.000 1.020 328 R CA -1.550 54.558 56.100 0.013 0.000 0.864 328 R CB 1.211 31.479 30.300 -0.052 0.000 1.105 328 R HN 0.347 nan 8.270 nan 0.000 0.463 329 P HA -0.014 nan 4.420 nan 0.000 0.271 329 P C -1.046 176.179 177.300 -0.125 0.000 1.220 329 P CA 0.053 63.094 63.100 -0.098 0.000 0.768 329 P CB 0.769 32.460 31.700 -0.016 0.000 0.848 330 N N 2.938 121.533 118.700 -0.174 0.000 2.777 330 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 330 N C 0.926 176.468 175.510 0.054 0.000 1.113 330 N CA -0.226 52.820 53.050 -0.006 0.000 0.996 330 N CB 1.209 39.744 38.487 0.079 0.000 1.584 330 N HN 0.128 nan 8.380 nan 0.000 0.573 331 Q N 0.672 120.485 119.800 0.023 0.000 2.181 331 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 331 Q C 1.549 177.570 176.000 0.035 0.000 0.980 331 Q CA 1.799 57.607 55.803 0.009 0.000 0.862 331 Q CB -0.307 28.428 28.738 -0.006 0.000 0.905 331 Q HN 0.768 nan 8.270 nan 0.000 0.429 332 S N -0.771 114.969 115.700 0.066 0.000 2.500 332 S HA -0.100 4.370 4.470 -0.000 0.000 0.239 332 S C 0.380 174.902 174.600 -0.131 0.000 0.989 332 S CA 0.170 58.347 58.200 -0.039 0.000 0.951 332 S CB -0.324 62.824 63.200 -0.086 0.000 0.759 332 S HN 0.174 nan 8.310 nan 0.000 0.523 333 Y N 1.992 122.241 120.300 -0.086 0.000 2.310 333 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 333 Y C 1.465 177.246 175.900 -0.198 0.000 1.151 333 Y CA -1.404 56.628 58.100 -0.113 0.000 1.195 333 Y CB 0.950 39.378 38.460 -0.053 0.000 1.210 333 Y HN -0.082 nan 8.280 nan 0.000 0.483 334 K N 1.576 121.847 120.400 -0.215 0.000 2.052 334 K HA -0.209 4.111 4.320 -0.000 0.000 0.215 334 K C 0.266 176.563 176.600 -0.505 0.000 1.053 334 K CA 1.994 57.993 56.287 -0.481 0.000 0.934 334 K CB -0.188 31.806 32.500 -0.844 0.000 0.717 334 K HN 0.602 nan 8.250 nan 0.000 0.450 335 F N 1.516 121.371 119.950 -0.158 0.000 2.798 335 F HA 0.232 4.759 4.527 -0.000 0.000 0.291 335 F C 0.137 175.991 175.800 0.089 0.000 1.174 335 F CA -0.286 57.627 58.000 -0.145 0.000 1.392 335 F CB 0.509 39.189 39.000 -0.534 0.000 0.966 335 F HN -0.014 nan 8.300 nan 0.000 0.509 336 K N -0.820 119.643 120.400 0.104 0.000 3.274 336 K HA -0.276 4.044 4.320 -0.000 0.000 0.305 336 K C -0.905 175.429 176.600 -0.443 0.000 1.225 336 K CA 0.965 57.188 56.287 -0.107 0.000 0.904 336 K CB -2.569 29.822 32.500 -0.183 0.000 1.227 336 K HN 0.524 nan 8.250 nan 0.000 0.453 337 H N -1.161 117.967 119.070 0.098 0.000 3.012 337 H HA 0.441 4.997 4.556 -0.000 0.000 0.367 337 H C -0.405 174.813 175.328 -0.184 0.000 1.211 337 H CA -0.784 55.275 56.048 0.017 0.000 1.139 337 H CB 1.525 31.419 29.762 0.221 0.000 1.838 337 H HN 0.157 nan 8.280 nan 0.000 0.550 338 Q N 2.392 121.976 119.800 -0.359 0.000 2.274 338 Q HA 0.490 4.830 4.340 -0.000 0.000 0.260 338 Q C -1.344 174.639 176.000 -0.029 0.000 0.974 338 Q CA -0.878 54.620 55.803 -0.509 0.000 0.876 338 Q CB 1.283 29.474 28.738 -0.911 0.000 1.297 338 Q HN 0.604 nan 8.270 nan 0.000 0.446 339 L N 2.629 123.916 121.223 0.108 0.000 2.275 339 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 339 L C -0.274 176.644 176.870 0.080 0.000 1.046 339 L CA -0.522 54.371 54.840 0.088 0.000 0.805 339 L CB 1.634 43.764 42.059 0.118 0.000 1.193 339 L HN 0.596 nan 8.230 nan 0.000 0.426 340 S N 4.887 120.620 115.700 0.056 0.000 2.707 340 S HA 0.641 5.111 4.470 -0.000 0.000 0.303 340 S C -0.801 173.843 174.600 0.072 0.000 1.132 340 S CA -0.580 57.661 58.200 0.068 0.000 1.046 340 S CB 0.670 63.900 63.200 0.050 0.000 1.004 340 S HN 0.457 nan 8.310 nan 0.000 0.483 341 L N 4.324 125.603 121.223 0.094 0.000 2.296 341 L HA 0.616 4.956 4.340 -0.000 0.000 0.286 341 L C -0.195 176.743 176.870 0.113 0.000 1.023 341 L CA -0.433 54.470 54.840 0.105 0.000 0.812 341 L CB 2.056 44.189 42.059 0.124 0.000 1.223 341 L HN 0.536 nan 8.230 nan 0.000 0.421 342 T N 2.621 117.241 114.554 0.110 0.000 2.928 342 T HA 0.414 4.763 4.350 -0.000 0.000 0.296 342 T C -1.049 173.745 174.700 0.158 0.000 1.000 342 T CA -0.403 61.760 62.100 0.105 0.000 0.989 342 T CB 1.431 70.321 68.868 0.037 0.000 1.005 342 T HN 0.259 nan 8.240 nan 0.000 0.442 343 F N 4.604 124.587 119.950 0.056 0.000 2.436 343 F HA 0.657 5.184 4.527 -0.000 0.000 0.340 343 F C -0.051 175.795 175.800 0.076 0.000 1.113 343 F CA -0.578 57.485 58.000 0.105 0.000 1.022 343 F CB 1.024 40.136 39.000 0.187 0.000 1.128 343 F HN 0.660 nan 8.300 nan 0.000 0.466 344 Q N 3.695 123.000 119.800 -0.825 0.000 2.553 344 Q HA 0.821 5.161 4.340 -0.000 0.000 0.293 344 Q C -2.320 173.317 176.000 -0.606 0.000 1.038 344 Q CA -1.240 54.194 55.803 -0.615 0.000 0.777 344 Q CB 2.640 31.201 28.738 -0.295 0.000 1.487 344 Q HN 0.459 nan 8.270 nan 0.000 0.426 345 V N 1.146 120.917 119.914 -0.239 0.000 2.567 345 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 345 V C -0.895 175.211 176.094 0.019 0.000 1.047 345 V CA -0.526 61.738 62.300 -0.060 0.000 0.880 345 V CB 1.912 33.790 31.823 0.091 0.000 1.009 345 V HN 0.929 nan 8.190 nan 0.000 0.429 346 T N 4.291 118.846 114.554 0.001 0.000 2.875 346 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 346 T C -0.573 174.151 174.700 0.040 0.000 0.995 346 T CA -0.435 61.666 62.100 0.003 0.000 1.060 346 T CB 1.666 70.514 68.868 -0.032 0.000 0.967 346 T HN 0.648 nan 8.240 nan 0.000 0.476 347 Q N 1.205 121.027 119.800 0.036 0.000 2.479 347 Q HA 0.295 4.635 4.340 -0.000 0.000 0.276 347 Q C -1.271 174.741 176.000 0.020 0.000 0.989 347 Q CA -0.793 55.032 55.803 0.037 0.000 0.864 347 Q CB 1.284 30.061 28.738 0.065 0.000 1.444 347 Q HN 0.310 nan 8.270 nan 0.000 0.388 348 K N 0.939 121.347 120.400 0.015 0.000 2.524 348 K HA 0.032 4.352 4.320 -0.000 0.000 0.279 348 K C 0.162 176.782 176.600 0.034 0.000 0.993 348 K CA 0.866 57.166 56.287 0.022 0.000 1.030 348 K CB 0.555 33.070 32.500 0.025 0.000 0.891 348 K HN 0.859 nan 8.250 nan 0.000 0.488 349 T N 3.329 117.907 114.554 0.040 0.000 2.881 349 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 349 T C 1.612 176.360 174.700 0.080 0.000 1.068 349 T CA 1.759 63.891 62.100 0.054 0.000 1.131 349 T CB 0.019 68.916 68.868 0.049 0.000 0.871 349 T HN 0.691 nan 8.240 nan 0.000 0.479 350 Q N 0.854 120.706 119.800 0.086 0.000 2.364 350 Q HA -0.014 4.325 4.340 -0.000 0.000 0.209 350 Q C 1.608 177.730 176.000 0.202 0.000 0.977 350 Q CA 1.065 56.944 55.803 0.126 0.000 0.885 350 Q CB -0.149 28.651 28.738 0.104 0.000 0.941 350 Q HN 0.317 nan 8.270 nan 0.000 0.464 351 R N 0.486 121.067 120.500 0.136 0.000 2.633 351 R HA 0.209 4.549 4.340 -0.000 0.000 0.348 351 R C 1.349 177.569 176.300 -0.134 0.000 1.100 351 R CA -0.143 55.996 56.100 0.066 0.000 1.068 351 R CB 0.252 30.541 30.300 -0.018 0.000 1.351 351 R HN 0.250 nan 8.270 nan 0.000 0.575 352 R N 1.478 122.001 120.500 0.039 0.000 2.159 352 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 352 R C 1.879 178.183 176.300 0.005 0.000 1.131 352 R CA 1.818 57.936 56.100 0.029 0.000 0.982 352 R CB -0.196 30.158 30.300 0.090 0.000 0.868 352 R HN 0.462 nan 8.270 nan 0.000 0.453 353 W N -0.001 121.363 121.300 0.107 0.000 2.325 353 W HA -0.254 4.405 4.660 -0.000 0.000 0.299 353 W C 1.433 178.013 176.519 0.101 0.000 1.215 353 W CA 0.520 57.917 57.345 0.088 0.000 1.244 353 W CB -1.305 28.201 29.460 0.076 0.000 1.140 353 W HN 0.074 nan 8.180 nan 0.000 0.523 354 F N 2.012 121.169 119.950 -1.322 0.000 2.134 354 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 354 F C 2.510 178.029 175.800 -0.469 0.000 1.097 354 F CA 2.270 59.564 58.000 -1.177 0.000 1.264 354 F CB -0.631 37.569 39.000 -1.332 0.000 1.001 354 F HN -0.252 nan 8.300 nan 0.000 0.479 355 L N -0.323 120.789 121.223 -0.185 0.000 2.093 355 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 355 L C 2.096 178.939 176.870 -0.045 0.000 1.085 355 L CA 1.287 56.081 54.840 -0.077 0.000 0.755 355 L CB -0.879 41.210 42.059 0.050 0.000 0.904 355 L HN 0.087 nan 8.230 nan 0.000 0.435 356 D N 0.300 120.694 120.400 -0.009 0.000 2.144 356 D HA -0.203 4.436 4.640 -0.000 0.000 0.199 356 D C 2.087 178.388 176.300 0.002 0.000 0.984 356 D CA 1.166 55.194 54.000 0.047 0.000 0.834 356 D CB -0.001 40.856 40.800 0.094 0.000 0.955 356 D HN 0.239 nan 8.370 nan 0.000 0.465 357 K N 0.688 121.050 120.400 -0.063 0.000 2.097 357 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 357 K C 2.274 178.766 176.600 -0.180 0.000 1.049 357 K CA 0.606 56.832 56.287 -0.101 0.000 0.933 357 K CB -0.168 32.260 32.500 -0.121 0.000 0.717 357 K HN 0.066 nan 8.250 nan 0.000 0.442 358 L N 0.500 121.550 121.223 -0.290 0.000 2.042 358 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 358 L C 2.299 179.073 176.870 -0.160 0.000 1.076 358 L CA 1.018 55.670 54.840 -0.313 0.000 0.749 358 L CB -0.376 41.356 42.059 -0.545 0.000 0.893 358 L HN 0.081 nan 8.230 nan 0.000 0.432 359 V N 0.032 119.958 119.914 0.019 0.000 2.282 359 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 359 V C 2.178 178.317 176.094 0.075 0.000 1.057 359 V CA 2.323 64.724 62.300 0.168 0.000 1.032 359 V CB -0.531 31.396 31.823 0.175 0.000 0.645 359 V HN 0.537 nan 8.190 nan 0.000 0.447 360 D N -0.501 119.909 120.400 0.015 0.000 2.123 360 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 360 D C 2.147 178.419 176.300 -0.046 0.000 0.976 360 D CA 1.353 55.351 54.000 -0.004 0.000 0.831 360 D CB -0.008 40.783 40.800 -0.016 0.000 0.974 360 D HN 0.551 nan 8.370 nan 0.000 0.469 361 E N -0.310 119.818 120.200 -0.118 0.000 2.028 361 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 361 E C 2.294 178.816 176.600 -0.129 0.000 0.988 361 E CA 0.755 57.003 56.400 -0.253 0.000 0.799 361 E CB 0.007 29.441 29.700 -0.443 0.000 0.755 361 E HN 0.382 nan 8.360 nan 0.000 0.447 362 I N -0.452 120.085 120.570 -0.056 0.000 2.439 362 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 362 I C 1.794 178.060 176.117 0.248 0.000 1.139 362 I CA 0.937 62.261 61.300 0.039 0.000 1.438 362 I CB -0.145 37.756 38.000 -0.166 0.000 1.085 362 I HN 0.375 nan 8.210 nan 0.000 0.427 363 G N 0.781 109.669 108.800 0.147 0.000 2.195 363 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 363 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 363 G C 0.156 175.139 174.900 0.137 0.000 0.984 363 G CA 0.205 45.389 45.100 0.139 0.000 0.633 363 G HN 0.324 nan 8.290 nan 0.000 0.525 364 V N -0.975 119.039 119.914 0.166 0.000 3.181 364 V HA 0.916 5.036 4.120 -0.000 0.000 0.307 364 V C 0.803 177.004 176.094 0.179 0.000 1.310 364 V CA 1.297 63.690 62.300 0.155 0.000 1.067 364 V CB 1.541 33.452 31.823 0.147 0.000 1.081 364 V HN 2.435 nan 8.190 nan 0.000 0.453 365 G N 1.080 109.952 108.800 0.121 0.000 2.698 365 G HA2 0.118 4.078 3.960 -0.000 0.000 0.225 365 G HA3 0.118 4.078 3.960 -0.000 0.000 0.225 365 G C -1.244 173.698 174.900 0.071 0.000 1.345 365 G CA 0.632 45.716 45.100 -0.027 0.000 0.871 365 G HN 2.441 nan 8.290 nan 0.000 0.540 366 Y N -4.287 115.850 120.300 -0.272 0.000 2.725 366 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 366 Y C -0.516 175.282 175.900 -0.169 0.000 1.242 366 Y CA -1.269 56.750 58.100 -0.135 0.000 1.059 366 Y CB 0.735 39.147 38.460 -0.081 0.000 1.306 366 Y HN 0.964 nan 8.280 nan 0.000 0.454 367 V N 2.707 122.663 119.914 0.069 0.000 2.398 367 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 367 V C -0.417 175.754 176.094 0.127 0.000 1.026 367 V CA -0.679 61.630 62.300 0.016 0.000 0.868 367 V CB 1.194 33.065 31.823 0.080 0.000 0.982 367 V HN 0.862 nan 8.190 nan 0.000 0.443 368 R N 1.896 122.425 120.500 0.049 0.000 2.778 368 R HA 0.779 5.119 4.340 -0.000 0.000 0.277 368 R C -1.162 175.173 176.300 0.059 0.000 0.977 368 R CA -0.723 55.446 56.100 0.115 0.000 0.950 368 R CB 1.431 31.820 30.300 0.147 0.000 1.165 368 R HN 0.561 nan 8.270 nan 0.000 0.474 369 D N -0.131 120.307 120.400 0.062 0.000 2.163 369 D HA 0.400 5.040 4.640 -0.000 0.000 0.248 369 D C -0.623 175.698 176.300 0.035 0.000 1.035 369 D CA -0.777 53.250 54.000 0.045 0.000 0.872 369 D CB 0.957 41.785 40.800 0.046 0.000 1.183 369 D HN 0.678 nan 8.370 nan 0.000 0.445 370 R N 2.186 122.702 120.500 0.027 0.000 2.570 370 R HA 0.530 4.870 4.340 -0.000 0.000 0.246 370 R C 0.573 176.884 176.300 0.018 0.000 1.417 370 R CA -0.533 55.580 56.100 0.021 0.000 1.525 370 R CB 0.158 30.467 30.300 0.015 0.000 1.403 370 R HN 0.606 nan 8.270 nan 0.000 0.754 371 G N 1.419 110.232 108.800 0.021 0.000 2.596 371 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.258 371 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.258 371 G C 0.801 175.714 174.900 0.022 0.000 1.207 371 G CA 0.309 45.421 45.100 0.020 0.000 0.954 371 G HN 0.726 nan 8.290 nan 0.000 0.551 372 S N -0.242 115.469 115.700 0.018 0.000 2.562 372 S HA 0.530 5.000 4.470 -0.000 0.000 0.221 372 S C 0.836 175.448 174.600 0.020 0.000 0.975 372 S CA 1.407 59.619 58.200 0.020 0.000 0.918 372 S CB 0.407 63.616 63.200 0.016 0.000 0.772 372 S HN 1.772 nan 8.310 nan 0.000 0.531 373 V N 0.293 120.218 119.914 0.017 0.000 3.040 373 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 373 V C -0.805 175.300 176.094 0.018 0.000 1.115 373 V CA -0.552 61.757 62.300 0.015 0.000 0.998 373 V CB 2.397 34.223 31.823 0.005 0.000 1.042 373 V HN 0.421 nan 8.190 nan 0.000 0.433 374 S N 2.278 117.989 115.700 0.019 0.000 2.671 374 S HA 0.729 5.199 4.470 -0.000 0.000 0.299 374 S C -1.705 172.900 174.600 0.008 0.000 1.116 374 S CA -0.698 57.514 58.200 0.020 0.000 0.912 374 S CB 1.907 65.128 63.200 0.034 0.000 1.130 374 S HN 0.873 nan 8.310 nan 0.000 0.501 375 D N 0.231 120.624 120.400 -0.012 0.000 2.738 375 D HA 0.367 5.007 4.640 -0.000 0.000 0.237 375 D C -1.611 174.639 176.300 -0.085 0.000 1.123 375 D CA -0.456 53.516 54.000 -0.047 0.000 0.856 375 D CB 1.208 41.951 40.800 -0.096 0.000 1.552 375 D HN 0.461 nan 8.370 nan 0.000 0.480 376 Y N 2.210 122.410 120.300 -0.168 0.000 2.313 376 Y HA 0.603 5.153 4.550 -0.000 0.000 0.332 376 Y C -1.220 174.490 175.900 -0.317 0.000 1.071 376 Y CA -0.303 57.672 58.100 -0.208 0.000 1.169 376 Y CB 0.471 38.842 38.460 -0.149 0.000 1.192 376 Y HN 0.331 nan 8.280 nan 0.000 0.487 377 I N 7.771 127.586 120.570 -1.259 0.000 2.582 377 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 377 I C -1.413 174.112 176.117 -0.986 0.000 1.066 377 I CA -1.030 59.673 61.300 -0.996 0.000 1.053 377 I CB 2.264 39.718 38.000 -0.910 0.000 1.241 377 I HN 0.628 nan 8.210 nan 0.000 0.421 378 L N 5.119 126.089 121.223 -0.421 0.000 2.457 378 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 378 L C -0.079 176.815 176.870 0.040 0.000 0.979 378 L CA 0.155 54.927 54.840 -0.112 0.000 0.857 378 L CB 1.631 43.775 42.059 0.141 0.000 1.213 378 L HN 0.613 nan 8.230 nan 0.000 0.418 379 S N 1.561 117.296 115.700 0.059 0.000 2.512 379 S HA 0.169 4.639 4.470 -0.000 0.000 0.216 379 S C 0.214 174.887 174.600 0.122 0.000 1.006 379 S CA -0.262 57.998 58.200 0.100 0.000 0.915 379 S CB 0.219 63.483 63.200 0.106 0.000 0.824 379 S HN 0.640 nan 8.310 nan 0.000 0.497 380 E N 1.844 122.119 120.200 0.124 0.000 2.292 380 E HA 0.088 4.438 4.350 -0.000 0.000 0.265 380 E C 0.884 177.568 176.600 0.140 0.000 1.093 380 E CA -0.170 56.304 56.400 0.125 0.000 0.922 380 E CB 0.511 30.282 29.700 0.118 0.000 1.001 380 E HN 0.310 nan 8.360 nan 0.000 0.444 381 I N 3.915 124.567 120.570 0.136 0.000 2.118 381 I HA -0.381 3.789 4.170 -0.000 0.000 0.241 381 I C 2.188 178.406 176.117 0.169 0.000 1.070 381 I CA 1.712 63.103 61.300 0.152 0.000 1.327 381 I CB 0.105 38.186 38.000 0.135 0.000 1.034 381 I HN 0.335 nan 8.210 nan 0.000 0.405 382 K N 0.954 121.436 120.400 0.137 0.000 2.001 382 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 382 K C -0.663 176.046 176.600 0.181 0.000 1.048 382 K CA 1.822 58.190 56.287 0.135 0.000 0.932 382 K CB -1.308 31.244 32.500 0.088 0.000 0.715 382 K HN 0.264 nan 8.250 nan 0.000 0.437 383 P HA -0.109 nan 4.420 nan 0.000 0.218 383 P C 1.070 178.521 177.300 0.252 0.000 1.149 383 P CA 0.728 63.948 63.100 0.199 0.000 0.817 383 P CB 0.079 31.880 31.700 0.169 0.000 0.785 384 L N -0.851 120.511 121.223 0.231 0.000 2.046 384 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 384 L C 2.387 179.402 176.870 0.242 0.000 1.077 384 L CA 1.970 56.960 54.840 0.250 0.000 0.747 384 L CB -1.470 40.719 42.059 0.217 0.000 0.896 384 L HN 0.074 nan 8.230 nan 0.000 0.432 385 H N -0.644 118.513 119.070 0.146 0.000 2.353 385 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 385 H C 2.026 177.418 175.328 0.106 0.000 1.090 385 H CA 1.948 58.059 56.048 0.105 0.000 1.327 385 H CB 0.033 29.846 29.762 0.084 0.000 1.383 385 H HN 0.507 nan 8.280 nan 0.000 0.508 386 N N -0.105 118.773 118.700 0.297 0.000 2.142 386 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 386 N C 1.945 177.602 175.510 0.245 0.000 1.023 386 N CA 1.261 54.462 53.050 0.252 0.000 0.852 386 N CB -0.535 38.093 38.487 0.235 0.000 0.998 386 N HN 0.237 nan 8.380 nan 0.000 0.424 387 F N 0.913 120.949 119.950 0.143 0.000 2.084 387 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 387 F C 1.789 177.551 175.800 -0.064 0.000 1.111 387 F CA 1.272 59.331 58.000 0.098 0.000 1.224 387 F CB -0.489 38.495 39.000 -0.027 0.000 0.991 387 F HN 0.048 nan 8.300 nan 0.000 0.471 388 L N -0.391 120.666 121.223 -0.276 0.000 2.141 388 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 388 L C 2.296 178.956 176.870 -0.350 0.000 1.094 388 L CA 1.545 56.130 54.840 -0.425 0.000 0.763 388 L CB -1.133 40.804 42.059 -0.202 0.000 0.908 388 L HN 0.177 nan 8.230 nan 0.000 0.437 389 T N -0.671 113.720 114.554 -0.271 0.000 2.720 389 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 389 T C 1.828 176.418 174.700 -0.182 0.000 1.037 389 T CA 1.434 63.399 62.100 -0.225 0.000 1.144 389 T CB -0.130 68.654 68.868 -0.141 0.000 0.864 389 T HN 0.452 nan 8.240 nan 0.000 0.444 390 Q N -0.347 119.364 119.800 -0.147 0.000 2.398 390 Q HA 0.219 4.559 4.340 -0.000 0.000 0.204 390 Q C 2.075 177.974 176.000 -0.168 0.000 0.932 390 Q CA 0.336 56.089 55.803 -0.084 0.000 0.916 390 Q CB -0.020 28.785 28.738 0.111 0.000 1.024 390 Q HN 0.326 nan 8.270 nan 0.000 0.504 391 L N 0.678 121.677 121.223 -0.374 0.000 2.168 391 L HA -0.091 4.249 4.340 -0.000 0.000 0.203 391 L C 2.418 179.116 176.870 -0.288 0.000 1.078 391 L CA 1.405 56.014 54.840 -0.384 0.000 0.780 391 L CB -0.421 41.157 42.059 -0.803 0.000 0.939 391 L HN 0.106 nan 8.230 nan 0.000 0.451 392 Q N 0.784 120.395 119.800 -0.315 0.000 2.142 392 Q HA -0.223 4.117 4.340 -0.000 0.000 0.213 392 Q C -0.788 175.038 176.000 -0.290 0.000 1.004 392 Q CA 2.854 58.503 55.803 -0.257 0.000 0.883 392 Q CB -1.702 26.894 28.738 -0.237 0.000 0.939 392 Q HN 0.405 nan 8.270 nan 0.000 0.413 393 P HA -0.083 nan 4.420 nan 0.000 0.230 393 P C 0.441 177.364 177.300 -0.629 0.000 1.158 393 P CA 0.940 63.695 63.100 -0.576 0.000 0.769 393 P CB -0.304 30.953 31.700 -0.738 0.000 0.807 394 F N -1.400 118.494 119.950 -0.094 0.000 2.706 394 F HA 0.260 4.787 4.527 -0.000 0.000 0.308 394 F C 1.477 177.228 175.800 -0.082 0.000 1.095 394 F CA -0.604 57.347 58.000 -0.080 0.000 1.244 394 F CB -0.599 38.351 39.000 -0.083 0.000 1.063 394 F HN -0.264 nan 8.300 nan 0.000 0.582 395 L N 0.708 121.943 121.223 0.020 0.000 2.472 395 L HA 0.145 4.485 4.340 -0.000 0.000 0.260 395 L C 1.293 178.155 176.870 -0.013 0.000 1.209 395 L CA 0.384 55.221 54.840 -0.004 0.000 0.817 395 L CB 0.702 42.736 42.059 -0.040 0.000 1.106 395 L HN 0.052 nan 8.230 nan 0.000 0.479 396 K N 0.838 121.229 120.400 -0.016 0.000 2.585 396 K HA 0.237 4.557 4.320 -0.000 0.000 0.210 396 K C 1.216 177.800 176.600 -0.027 0.000 1.504 396 K CA 0.091 56.365 56.287 -0.021 0.000 1.029 396 K CB 0.611 33.102 32.500 -0.015 0.000 1.332 396 K HN 0.455 nan 8.250 nan 0.000 0.569 397 L N 0.485 121.692 121.223 -0.027 0.000 2.515 397 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 397 L C 0.655 177.512 176.870 -0.023 0.000 1.079 397 L CA 0.666 55.489 54.840 -0.028 0.000 0.857 397 L CB 0.255 42.293 42.059 -0.034 0.000 1.050 397 L HN -0.055 nan 8.230 nan 0.000 0.476 398 K N -0.465 119.925 120.400 -0.017 0.000 2.826 398 K HA 0.116 4.436 4.320 -0.000 0.000 0.206 398 K C 1.030 177.617 176.600 -0.020 0.000 1.116 398 K CA -0.099 56.184 56.287 -0.008 0.000 1.045 398 K CB 0.820 33.332 32.500 0.020 0.000 0.758 398 K HN 0.014 nan 8.250 nan 0.000 0.465 399 Q N 1.732 121.508 119.800 -0.040 0.000 2.167 399 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 399 Q C 1.277 177.235 176.000 -0.070 0.000 0.970 399 Q CA 1.490 57.254 55.803 -0.064 0.000 0.855 399 Q CB 0.302 28.997 28.738 -0.073 0.000 0.911 399 Q HN 0.206 nan 8.270 nan 0.000 0.438 400 K N -0.024 120.340 120.400 -0.060 0.000 2.103 400 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 400 K C 2.179 178.742 176.600 -0.060 0.000 1.052 400 K CA 1.201 57.447 56.287 -0.069 0.000 0.945 400 K CB 0.088 32.550 32.500 -0.063 0.000 0.722 400 K HN 0.352 nan 8.250 nan 0.000 0.443 401 Q N 0.509 120.288 119.800 -0.034 0.000 2.224 401 Q HA -0.046 4.293 4.340 -0.000 0.000 0.203 401 Q C 2.005 177.998 176.000 -0.011 0.000 0.970 401 Q CA 1.328 57.123 55.803 -0.013 0.000 0.865 401 Q CB -0.328 28.417 28.738 0.012 0.000 0.922 401 Q HN 0.215 nan 8.270 nan 0.000 0.445 402 A N 2.529 125.334 122.820 -0.025 0.000 1.855 402 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 402 A C 2.020 179.559 177.584 -0.075 0.000 1.191 402 A CA 1.401 53.413 52.037 -0.041 0.000 0.613 402 A CB -0.569 18.386 19.000 -0.076 0.000 0.829 402 A HN 0.333 nan 8.150 nan 0.000 0.442 403 N N -0.056 118.586 118.700 -0.097 0.000 2.289 403 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 403 N C 1.661 177.100 175.510 -0.118 0.000 1.016 403 N CA 1.097 54.078 53.050 -0.116 0.000 0.872 403 N CB -0.318 38.095 38.487 -0.124 0.000 0.973 403 N HN 0.489 nan 8.380 nan 0.000 0.433 404 L N 0.257 121.415 121.223 -0.107 0.000 2.109 404 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 404 L C 2.226 179.073 176.870 -0.038 0.000 1.086 404 L CA 0.538 55.304 54.840 -0.123 0.000 0.760 404 L CB -0.206 41.798 42.059 -0.091 0.000 0.910 404 L HN -0.067 nan 8.230 nan 0.000 0.437 405 V N 0.141 120.055 119.914 0.000 0.000 2.358 405 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 405 V C 2.352 178.481 176.094 0.059 0.000 1.047 405 V CA 1.522 63.852 62.300 0.051 0.000 1.035 405 V CB -0.340 31.522 31.823 0.064 0.000 0.658 405 V HN 0.347 nan 8.190 nan 0.000 0.452 406 L N -0.123 121.100 121.223 -0.000 0.000 2.083 406 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 406 L C 2.560 179.487 176.870 0.095 0.000 1.083 406 L CA 1.938 56.782 54.840 0.007 0.000 0.752 406 L CB -0.663 41.309 42.059 -0.145 0.000 0.899 406 L HN 0.316 nan 8.230 nan 0.000 0.433 407 K N 0.884 121.297 120.400 0.021 0.000 2.097 407 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 407 K C 2.084 178.765 176.600 0.134 0.000 1.050 407 K CA 1.113 57.412 56.287 0.019 0.000 0.938 407 K CB 0.005 32.407 32.500 -0.163 0.000 0.718 407 K HN 0.224 nan 8.250 nan 0.000 0.442 408 I N 0.955 121.625 120.570 0.168 0.000 2.202 408 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 408 I C 2.245 178.477 176.117 0.191 0.000 1.091 408 I CA 1.166 62.616 61.300 0.249 0.000 1.368 408 I CB -0.224 37.901 38.000 0.208 0.000 1.058 408 I HN 0.177 nan 8.210 nan 0.000 0.410 409 I N 0.741 121.419 120.570 0.181 0.000 2.127 409 I HA -0.301 3.868 4.170 -0.000 0.000 0.241 409 I C 2.371 178.576 176.117 0.147 0.000 1.075 409 I CA 1.619 63.028 61.300 0.181 0.000 1.334 409 I CB -0.484 37.668 38.000 0.253 0.000 1.040 409 I HN 0.222 nan 8.210 nan 0.000 0.405 410 E N 0.229 120.523 120.200 0.158 0.000 2.273 410 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 410 E C 1.986 178.648 176.600 0.103 0.000 1.002 410 E CA 0.973 57.435 56.400 0.102 0.000 0.828 410 E CB 0.028 29.801 29.700 0.121 0.000 0.747 410 E HN 0.506 nan 8.360 nan 0.000 0.491 411 Q N -0.456 119.427 119.800 0.138 0.000 2.352 411 Q HA 0.090 4.430 4.340 -0.000 0.000 0.212 411 Q C 2.160 178.241 176.000 0.135 0.000 0.888 411 Q CA -0.087 55.801 55.803 0.142 0.000 0.934 411 Q CB 0.404 29.259 28.738 0.194 0.000 1.093 411 Q HN 0.364 nan 8.270 nan 0.000 0.523 412 L N 1.818 123.125 121.223 0.139 0.000 2.040 412 L HA -0.267 4.073 4.340 -0.000 0.000 0.228 412 L C -0.406 176.558 176.870 0.155 0.000 1.092 412 L CA 2.344 57.276 54.840 0.154 0.000 0.805 412 L CB -2.039 40.107 42.059 0.144 0.000 0.905 412 L HN 0.192 nan 8.230 nan 0.000 0.443 413 P HA -0.197 nan 4.420 nan 0.000 0.212 413 P C 1.737 179.107 177.300 0.116 0.000 1.178 413 P CA 2.456 65.620 63.100 0.106 0.000 0.915 413 P CB -0.289 31.456 31.700 0.076 0.000 0.788 414 S N 0.440 116.202 115.700 0.103 0.000 2.407 414 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 414 S C 2.248 176.923 174.600 0.125 0.000 1.036 414 S CA 1.614 59.873 58.200 0.098 0.000 1.013 414 S CB -1.588 61.662 63.200 0.084 0.000 0.820 414 S HN 0.253 nan 8.310 nan 0.000 0.476 415 A N 1.689 124.605 122.820 0.159 0.000 1.969 415 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 415 A C 2.133 179.928 177.584 0.353 0.000 1.169 415 A CA 1.424 53.599 52.037 0.230 0.000 0.635 415 A CB -0.458 18.690 19.000 0.246 0.000 0.810 415 A HN 0.459 nan 8.150 nan 0.000 0.445 416 K N -0.240 120.340 120.400 0.301 0.000 2.486 416 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 416 K C 1.638 178.401 176.600 0.271 0.000 1.033 416 K CA 0.857 57.321 56.287 0.295 0.000 1.004 416 K CB 0.064 32.658 32.500 0.158 0.000 0.798 416 K HN 0.475 nan 8.250 nan 0.000 0.495 417 E N -0.263 120.073 120.200 0.227 0.000 2.038 417 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 417 E C -0.017 176.717 176.600 0.224 0.000 0.967 417 E CA 0.598 57.103 56.400 0.175 0.000 0.816 417 E CB 0.195 29.961 29.700 0.111 0.000 0.784 417 E HN -0.012 nan 8.360 nan 0.000 0.456 418 S N -0.191 115.606 115.700 0.161 0.000 2.451 418 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 418 S C -2.175 172.370 174.600 -0.091 0.000 1.116 418 S CA -1.879 56.370 58.200 0.081 0.000 1.093 418 S CB 1.128 64.348 63.200 0.033 0.000 1.017 418 S HN -0.145 nan 8.310 nan 0.000 0.482 419 P HA -0.069 nan 4.420 nan 0.000 0.219 419 P C 0.362 177.469 177.300 -0.321 0.000 1.146 419 P CA 1.000 63.716 63.100 -0.640 0.000 0.808 419 P CB 0.175 31.680 31.700 -0.324 0.000 0.779 420 D N -1.047 119.252 120.400 -0.169 0.000 2.137 420 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 420 D C 1.884 178.104 176.300 -0.133 0.000 0.970 420 D CA 1.060 54.982 54.000 -0.130 0.000 0.837 420 D CB -0.373 40.377 40.800 -0.084 0.000 0.981 420 D HN 0.014 nan 8.370 nan 0.000 0.475 421 K N 0.199 120.547 120.400 -0.086 0.000 2.097 421 K HA -0.108 4.211 4.320 -0.000 0.000 0.206 421 K C 1.863 178.400 176.600 -0.105 0.000 1.049 421 K CA 0.731 56.974 56.287 -0.074 0.000 0.933 421 K CB -0.683 31.823 32.500 0.009 0.000 0.717 421 K HN 0.032 nan 8.250 nan 0.000 0.442 422 F N 0.678 120.478 119.950 -0.251 0.000 2.134 422 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 422 F C 1.840 177.464 175.800 -0.295 0.000 1.097 422 F CA 1.372 59.214 58.000 -0.264 0.000 1.264 422 F CB -0.254 38.484 39.000 -0.438 0.000 1.001 422 F HN 0.041 nan 8.300 nan 0.000 0.479 423 L N -0.147 120.932 121.223 -0.240 0.000 2.027 423 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 423 L C 2.542 179.159 176.870 -0.422 0.000 1.074 423 L CA 1.736 56.392 54.840 -0.308 0.000 0.745 423 L CB -0.574 41.360 42.059 -0.207 0.000 0.898 423 L HN 0.194 nan 8.230 nan 0.000 0.433 424 E N -0.488 119.446 120.200 -0.443 0.000 2.085 424 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 424 E C 2.114 178.026 176.600 -1.147 0.000 0.994 424 E CA 1.625 57.617 56.400 -0.679 0.000 0.801 424 E CB 0.135 29.508 29.700 -0.544 0.000 0.743 424 E HN 0.348 nan 8.360 nan 0.000 0.453 425 V N 0.432 119.815 119.914 -0.886 0.000 2.427 425 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 425 V C 2.448 178.158 176.094 -0.641 0.000 1.051 425 V CA 1.477 63.234 62.300 -0.904 0.000 1.048 425 V CB -0.450 31.115 31.823 -0.429 0.000 0.666 425 V HN 0.476 nan 8.190 nan 0.000 0.456 426 C N -0.165 118.778 119.300 -0.595 0.000 2.430 426 C HA -0.110 4.350 4.460 -0.000 0.000 0.288 426 C C 2.763 177.584 174.990 -0.282 0.000 1.448 426 C CA 1.449 60.207 59.018 -0.432 0.000 1.784 426 C CB -1.457 25.997 27.740 -0.477 0.000 1.776 426 C HN 0.610 nan 8.230 nan 0.000 0.547 427 T N -0.832 113.500 114.554 -0.370 0.000 3.043 427 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 427 T C 1.517 176.311 174.700 0.158 0.000 1.094 427 T CA 0.773 62.767 62.100 -0.177 0.000 1.127 427 T CB -0.122 68.572 68.868 -0.290 0.000 0.905 427 T HN 0.739 nan 8.240 nan 0.000 0.490 428 W N 0.334 121.584 121.300 -0.084 0.000 2.409 428 W HA 0.020 4.680 4.660 -0.000 0.000 0.299 428 W C 2.373 178.857 176.519 -0.058 0.000 1.203 428 W CA -0.214 57.094 57.345 -0.061 0.000 1.298 428 W CB -0.375 29.052 29.460 -0.055 0.000 1.127 428 W HN -0.023 nan 8.180 nan 0.000 0.528 429 V N 0.963 120.972 119.914 0.158 0.000 2.759 429 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 429 V C 1.542 177.659 176.094 0.039 0.000 1.080 429 V CA 2.112 64.450 62.300 0.063 0.000 1.101 429 V CB -0.502 31.313 31.823 -0.013 0.000 0.698 429 V HN 0.022 nan 8.190 nan 0.000 0.477 430 D N -0.328 120.095 120.400 0.037 0.000 2.123 430 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 430 D C 2.302 178.626 176.300 0.041 0.000 0.976 430 D CA 1.444 55.457 54.000 0.022 0.000 0.831 430 D CB -0.184 40.621 40.800 0.010 0.000 0.974 430 D HN 0.633 nan 8.370 nan 0.000 0.469 431 Q N 0.205 120.052 119.800 0.077 0.000 2.119 431 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 431 Q C 2.500 178.519 176.000 0.031 0.000 0.972 431 Q CA 0.694 56.531 55.803 0.056 0.000 0.847 431 Q CB 0.071 28.850 28.738 0.069 0.000 0.903 431 Q HN 0.364 nan 8.270 nan 0.000 0.433 432 I N 1.301 121.895 120.570 0.040 0.000 2.179 432 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 432 I C 2.536 178.664 176.117 0.018 0.000 1.088 432 I CA 1.046 62.361 61.300 0.026 0.000 1.357 432 I CB -0.545 37.478 38.000 0.038 0.000 1.051 432 I HN 0.145 nan 8.210 nan 0.000 0.409 433 A N 0.857 123.688 122.820 0.018 0.000 1.940 433 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 433 A C 2.546 180.133 177.584 0.005 0.000 1.176 433 A CA 1.874 53.917 52.037 0.009 0.000 0.631 433 A CB -0.746 18.258 19.000 0.006 0.000 0.814 433 A HN 0.458 nan 8.150 nan 0.000 0.446 434 A N -0.134 122.690 122.820 0.007 0.000 1.877 434 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 434 A C 2.163 179.745 177.584 -0.002 0.000 1.186 434 A CA 1.524 53.563 52.037 0.003 0.000 0.620 434 A CB -0.621 18.383 19.000 0.007 0.000 0.822 434 A HN 0.479 nan 8.150 nan 0.000 0.443 435 L N -0.169 121.053 121.223 -0.002 0.000 2.083 435 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 435 L C 0.647 177.511 176.870 -0.009 0.000 1.083 435 L CA 0.457 55.292 54.840 -0.008 0.000 0.752 435 L CB -0.708 41.345 42.059 -0.010 0.000 0.899 435 L HN 0.382 nan 8.230 nan 0.000 0.433 436 N N 0.112 118.809 118.700 -0.005 0.000 2.379 436 N HA 0.035 4.774 4.740 -0.000 0.000 0.260 436 N C -0.300 175.203 175.510 -0.011 0.000 1.254 436 N CA -0.218 52.827 53.050 -0.008 0.000 0.958 436 N CB 0.248 38.733 38.487 -0.003 0.000 1.208 436 N HN -0.050 nan 8.380 nan 0.000 0.532 437 D N -0.023 120.368 120.400 -0.015 0.000 2.688 437 D HA -0.007 4.633 4.640 -0.000 0.000 0.228 437 D C -0.049 176.243 176.300 -0.013 0.000 1.116 437 D CA 0.219 54.209 54.000 -0.016 0.000 1.023 437 D CB -0.445 40.342 40.800 -0.021 0.000 1.100 437 D HN 0.209 nan 8.370 nan 0.000 0.487 438 S N 1.205 116.900 115.700 -0.009 0.000 2.531 438 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 438 S C 1.064 175.660 174.600 -0.007 0.000 1.305 438 S CA -0.101 58.094 58.200 -0.007 0.000 1.058 438 S CB 0.457 63.655 63.200 -0.004 0.000 0.899 438 S HN 0.474 nan 8.310 nan 0.000 0.493 439 K N 1.400 121.796 120.400 -0.007 0.000 2.608 439 K HA 0.131 4.450 4.320 -0.000 0.000 0.214 439 K C 0.468 177.065 176.600 -0.005 0.000 1.469 439 K CA 0.078 56.361 56.287 -0.006 0.000 1.012 439 K CB 0.035 32.530 32.500 -0.008 0.000 1.211 439 K HN 0.545 nan 8.250 nan 0.000 0.627 440 T N -1.202 113.350 114.554 -0.003 0.000 3.339 440 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 440 T C -0.099 174.601 174.700 0.001 0.000 1.012 440 T CA -0.623 61.477 62.100 -0.001 0.000 0.937 440 T CB 0.130 68.997 68.868 -0.001 0.000 1.164 440 T HN 0.124 nan 8.240 nan 0.000 0.509 441 R N 1.109 121.609 120.500 0.000 0.000 2.490 441 R HA 0.390 4.730 4.340 -0.000 0.000 0.280 441 R C 0.512 176.814 176.300 0.003 0.000 1.077 441 R CA -0.296 55.805 56.100 0.002 0.000 1.065 441 R CB 0.508 30.807 30.300 -0.001 0.000 1.003 441 R HN 0.028 nan 8.270 nan 0.000 0.470 442 K N 1.362 121.766 120.400 0.007 0.000 2.494 442 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 442 K C -0.001 176.606 176.600 0.012 0.000 1.338 442 K CA 0.585 56.879 56.287 0.010 0.000 0.935 442 K CB 0.017 32.526 32.500 0.015 0.000 1.514 442 K HN 0.493 nan 8.250 nan 0.000 0.490 443 T N 3.806 118.370 114.554 0.017 0.000 2.739 443 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 443 T C 0.388 175.079 174.700 -0.014 0.000 0.929 443 T CA -0.102 62.009 62.100 0.018 0.000 1.014 443 T CB 0.707 69.607 68.868 0.052 0.000 0.914 443 T HN 0.337 nan 8.240 nan 0.000 0.509 444 T N -0.655 113.879 114.554 -0.032 0.000 2.876 444 T HA 0.405 4.755 4.350 -0.000 0.000 0.277 444 T C 1.822 176.463 174.700 -0.098 0.000 0.997 444 T CA -0.169 61.899 62.100 -0.054 0.000 0.966 444 T CB 0.931 69.775 68.868 -0.039 0.000 1.312 444 T HN 0.328 nan 8.240 nan 0.000 0.598 445 S N -0.679 114.954 115.700 -0.111 0.000 2.436 445 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 445 S C 1.808 176.334 174.600 -0.124 0.000 1.014 445 S CA 1.098 59.205 58.200 -0.156 0.000 0.950 445 S CB -0.685 62.416 63.200 -0.165 0.000 0.784 445 S HN 0.795 nan 8.310 nan 0.000 0.504 446 E N 2.341 122.492 120.200 -0.082 0.000 2.106 446 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 446 E C 2.071 178.641 176.600 -0.049 0.000 0.984 446 E CA 1.936 58.301 56.400 -0.058 0.000 0.806 446 E CB -1.134 28.544 29.700 -0.038 0.000 0.750 446 E HN 0.590 nan 8.360 nan 0.000 0.458 447 T N -1.250 113.275 114.554 -0.048 0.000 2.821 447 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 447 T C 1.869 176.542 174.700 -0.045 0.000 1.046 447 T CA 1.507 63.595 62.100 -0.019 0.000 1.139 447 T CB -0.431 68.444 68.868 0.011 0.000 0.871 447 T HN 0.041 nan 8.240 nan 0.000 0.454 448 V N 1.633 121.452 119.914 -0.160 0.000 2.407 448 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 448 V C 2.805 178.850 176.094 -0.082 0.000 1.055 448 V CA 2.186 64.334 62.300 -0.254 0.000 1.049 448 V CB -0.868 30.767 31.823 -0.313 0.000 0.662 448 V HN 0.510 nan 8.190 nan 0.000 0.455 449 R N 1.201 121.656 120.500 -0.074 0.000 2.185 449 R HA -0.136 4.204 4.340 -0.000 0.000 0.247 449 R C 1.474 177.771 176.300 -0.006 0.000 1.159 449 R CA 1.435 57.508 56.100 -0.044 0.000 0.988 449 R CB -0.416 29.856 30.300 -0.047 0.000 0.871 449 R HN 0.488 nan 8.270 nan 0.000 0.458 450 A N 0.483 123.311 122.820 0.012 0.000 2.958 450 A HA 0.168 4.487 4.320 -0.000 0.000 0.247 450 A C 0.930 178.564 177.584 0.085 0.000 1.679 450 A CA 0.099 52.162 52.037 0.043 0.000 1.345 450 A CB 0.156 19.186 19.000 0.050 0.000 1.013 450 A HN 0.275 nan 8.150 nan 0.000 0.641 451 V N 0.138 120.098 119.914 0.077 0.000 3.473 451 V HA 0.212 4.332 4.120 -0.000 0.000 0.253 451 V C 0.721 176.861 176.094 0.077 0.000 1.340 451 V CA 0.040 62.409 62.300 0.116 0.000 1.103 451 V CB -0.199 31.706 31.823 0.135 0.000 0.881 451 V HN 0.588 nan 8.190 nan 0.000 0.451 452 L N 3.917 125.167 121.223 0.044 0.000 2.980 452 L HA 0.014 4.354 4.340 -0.000 0.000 0.297 452 L C -0.217 176.676 176.870 0.037 0.000 1.024 452 L CA 1.221 56.079 54.840 0.030 0.000 1.118 452 L CB -1.144 40.924 42.059 0.015 0.000 1.559 452 L HN 0.478 nan 8.230 nan 0.000 0.427 453 D N 0.000 120.427 120.400 0.045 0.000 6.856 453 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 453 D CA 0.000 54.025 54.000 0.042 0.000 0.868 453 D CB 0.000 40.828 40.800 0.047 0.000 0.688 453 D HN 0.000 nan 8.370 nan 0.000 0.683