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 2h0b_1_B DATA FIRST_RESID 280 DATA SEQUENCE EEYIATFKGS EYFCYDLSQN PIQSSSDEIT LSFKTLQRNG LXLHTGKSAD DATA SEQUENCE YVNLALKNGA VSLVINLGSG AFEALVEPVN GKFNDNAWHD VKVTRNLRQX DATA SEQUENCE XXXXXXXXXX XXXXVTISVD GILTTTGYTQ EDYTXLGSDD FFYVGGSPST DATA SEQUENCE ADLPGSPVSN NFXGCLKEVV YKNNDVRLEL SRLAKQGDPK XKIHGV 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 280 E HA 0.000 nan 4.350 nan 0.000 0.291 280 E C 0.000 176.319 176.600 -0.469 0.000 1.382 280 E CA 0.000 56.195 56.400 -0.342 0.000 0.976 280 E CB 0.000 29.423 29.700 -0.462 0.000 0.812 281 E N 1.581 121.516 120.200 -0.443 0.000 2.222 281 E HA 0.321 4.664 4.350 -0.011 0.000 0.272 281 E C -0.900 175.361 176.600 -0.566 0.000 0.982 281 E CA -0.580 55.573 56.400 -0.412 0.000 0.842 281 E CB 1.374 30.918 29.700 -0.260 0.000 1.144 281 E HN 0.396 nan 8.360 nan 0.000 0.397 282 Y N 1.287 121.569 120.300 -0.030 0.000 2.854 282 Y HA 0.353 4.898 4.550 -0.009 0.000 0.330 282 Y C -0.032 175.905 175.900 0.061 0.000 1.037 282 Y CA -0.415 57.692 58.100 0.011 0.000 1.263 282 Y CB 0.314 38.778 38.460 0.005 0.000 1.120 282 Y HN 0.191 nan 8.280 nan 0.000 0.532 283 I N 2.649 123.313 120.570 0.157 0.000 2.412 283 I HA 0.769 4.933 4.170 -0.011 0.000 0.296 283 I C -0.120 176.142 176.117 0.243 0.000 0.987 283 I CA -0.871 60.557 61.300 0.215 0.000 1.180 283 I CB 1.676 39.790 38.000 0.190 0.000 1.340 283 I HN 0.515 nan 8.210 nan 0.000 0.455 284 A N 3.846 126.847 122.820 0.301 0.000 2.414 284 A HA 0.798 5.111 4.320 -0.011 0.000 0.306 284 A C -0.585 176.976 177.584 -0.039 0.000 1.054 284 A CA -0.497 51.624 52.037 0.140 0.000 0.724 284 A CB 1.601 20.787 19.000 0.311 0.000 1.267 284 A HN 0.603 nan 8.150 nan 0.000 0.418 285 T N 2.088 116.511 114.554 -0.218 0.000 2.779 285 T HA 0.629 4.972 4.350 -0.011 0.000 0.280 285 T C -1.115 173.373 174.700 -0.352 0.000 0.987 285 T CA 0.240 62.274 62.100 -0.111 0.000 0.966 285 T CB 0.018 68.887 68.868 0.003 0.000 0.933 285 T HN 0.335 nan 8.240 nan 0.000 0.442 286 F N 2.339 122.376 119.950 0.145 0.000 2.482 286 F HA 0.477 4.997 4.527 -0.011 0.000 0.331 286 F C 1.174 177.022 175.800 0.080 0.000 1.115 286 F CA -1.009 57.060 58.000 0.115 0.000 0.955 286 F CB 1.692 40.792 39.000 0.167 0.000 1.136 286 F HN 0.226 nan 8.300 nan 0.000 0.452 287 K N 1.663 122.183 120.400 0.201 0.000 2.455 287 K HA 0.364 4.678 4.320 -0.011 0.000 0.206 287 K C 1.132 177.786 176.600 0.090 0.000 1.027 287 K CA 0.436 56.788 56.287 0.107 0.000 1.113 287 K CB 0.852 33.391 32.500 0.065 0.000 0.850 287 K HN 1.022 nan 8.250 nan 0.000 0.503 288 G N 0.582 109.459 108.800 0.129 0.000 2.259 288 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.217 288 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.217 288 G C 0.685 175.643 174.900 0.098 0.000 1.001 288 G CA 0.217 45.366 45.100 0.081 0.000 0.627 288 G HN 0.202 nan 8.290 nan 0.000 0.501 289 S N 0.779 116.554 115.700 0.125 0.000 2.754 289 S HA 0.525 4.989 4.470 -0.011 0.000 0.247 289 S C -0.131 174.587 174.600 0.196 0.000 1.031 289 S CA 0.046 58.327 58.200 0.135 0.000 1.014 289 S CB 0.998 64.252 63.200 0.091 0.000 0.918 289 S HN 0.570 nan 8.310 nan 0.000 0.519 290 E N 0.965 121.326 120.200 0.268 0.000 2.343 290 E HA 0.715 5.058 4.350 -0.011 0.000 0.270 290 E C -0.973 175.907 176.600 0.467 0.000 0.895 290 E CA -0.867 55.702 56.400 0.281 0.000 0.767 290 E CB 1.626 31.460 29.700 0.224 0.000 1.248 290 E HN 0.368 nan 8.360 nan 0.000 0.440 291 Y N -1.446 119.034 120.300 0.300 0.000 2.641 291 Y HA 0.602 5.145 4.550 -0.012 0.000 0.333 291 Y C -1.506 174.663 175.900 0.448 0.000 1.174 291 Y CA -1.532 56.718 58.100 0.249 0.000 1.057 291 Y CB 0.848 39.388 38.460 0.134 0.000 1.322 291 Y HN 0.420 nan 8.280 nan 0.000 0.457 292 F N 0.968 121.269 119.950 0.586 0.000 2.425 292 F HA 0.634 5.152 4.527 -0.014 0.000 0.331 292 F C -0.064 176.079 175.800 0.572 0.000 1.085 292 F CA -1.150 57.116 58.000 0.444 0.000 1.028 292 F CB 1.767 40.992 39.000 0.376 0.000 1.177 292 F HN 0.723 nan 8.300 nan 0.000 0.487 293 C N 4.248 123.958 119.300 0.683 0.000 2.478 293 C HA 0.397 4.851 4.460 -0.011 0.000 0.334 293 C C -1.171 174.090 174.990 0.452 0.000 1.106 293 C CA -0.784 58.563 59.018 0.548 0.000 1.363 293 C CB -0.706 27.374 27.740 0.566 0.000 1.941 293 C HN 0.775 nan 8.230 nan 0.000 0.436 294 Y N 4.572 125.057 120.300 0.308 0.000 2.341 294 Y HA 0.434 4.972 4.550 -0.020 0.000 0.340 294 Y C 0.331 176.378 175.900 0.245 0.000 0.997 294 Y CA 0.203 58.444 58.100 0.234 0.000 1.149 294 Y CB 0.507 39.064 38.460 0.161 0.000 1.171 294 Y HN 0.749 nan 8.280 nan 0.000 0.494 295 D N 6.062 126.288 120.400 -0.291 0.000 2.339 295 D HA 0.089 4.722 4.640 -0.011 0.000 0.256 295 D C 0.170 176.221 176.300 -0.413 0.000 1.214 295 D CA 0.296 54.130 54.000 -0.276 0.000 0.877 295 D CB 0.733 41.434 40.800 -0.164 0.000 1.111 295 D HN 0.803 nan 8.370 nan 0.000 0.478 296 L N 2.870 123.929 121.223 -0.274 0.000 2.611 296 L HA 0.044 4.378 4.340 -0.011 0.000 0.229 296 L C 2.166 178.942 176.870 -0.156 0.000 1.137 296 L CA -0.201 54.573 54.840 -0.110 0.000 0.901 296 L CB -0.088 41.955 42.059 -0.025 0.000 1.098 296 L HN 0.301 nan 8.230 nan 0.000 0.456 297 S N 0.333 115.887 115.700 -0.243 0.000 2.368 297 S HA -0.231 4.232 4.470 -0.011 0.000 0.226 297 S C 1.956 176.495 174.600 -0.101 0.000 1.044 297 S CA 1.557 59.648 58.200 -0.181 0.000 1.062 297 S CB -0.060 63.032 63.200 -0.179 0.000 0.931 297 S HN 0.501 nan 8.310 nan 0.000 0.440 298 Q N 0.510 120.258 119.800 -0.087 0.000 2.212 298 Q HA 0.169 4.502 4.340 -0.011 0.000 0.199 298 Q C -0.114 175.874 176.000 -0.020 0.000 0.950 298 Q CA 0.653 56.427 55.803 -0.048 0.000 0.863 298 Q CB -0.171 28.541 28.738 -0.044 0.000 0.944 298 Q HN 0.409 nan 8.270 nan 0.000 0.465 299 N N 1.408 120.105 118.700 -0.004 0.000 2.804 299 N HA 0.258 4.991 4.740 -0.011 0.000 0.251 299 N C -2.687 172.848 175.510 0.043 0.000 1.250 299 N CA -1.305 51.764 53.050 0.032 0.000 0.820 299 N CB 1.366 39.894 38.487 0.068 0.000 1.156 299 N HN -0.004 nan 8.380 nan 0.000 0.512 300 P HA 0.107 nan 4.420 nan 0.000 0.266 300 P C 0.485 177.810 177.300 0.043 0.000 1.195 300 P CA -0.004 63.103 63.100 0.011 0.000 0.768 300 P CB 1.137 32.832 31.700 -0.008 0.000 0.838 301 I N 3.031 123.629 120.570 0.046 0.000 2.517 301 I HA 0.007 4.171 4.170 -0.011 0.000 0.285 301 I C 0.995 177.141 176.117 0.050 0.000 1.106 301 I CA 0.730 62.075 61.300 0.074 0.000 1.402 301 I CB -0.161 37.867 38.000 0.047 0.000 1.399 301 I HN 0.166 nan 8.210 nan 0.000 0.535 302 Q N 5.418 125.255 119.800 0.062 0.000 2.490 302 Q HA 0.340 4.673 4.340 -0.011 0.000 0.255 302 Q C -1.085 174.946 176.000 0.051 0.000 0.997 302 Q CA -0.302 55.524 55.803 0.039 0.000 0.709 302 Q CB 2.108 30.857 28.738 0.019 0.000 1.255 302 Q HN 0.633 nan 8.270 nan 0.000 0.486 303 S N 0.378 116.115 115.700 0.061 0.000 2.557 303 S HA 0.354 4.818 4.470 -0.011 0.000 0.291 303 S C 0.506 175.135 174.600 0.049 0.000 1.116 303 S CA -0.387 57.858 58.200 0.074 0.000 0.992 303 S CB 1.243 64.535 63.200 0.153 0.000 1.028 303 S HN 0.550 nan 8.310 nan 0.000 0.484 304 S N 2.433 118.151 115.700 0.030 0.000 2.540 304 S HA 0.355 4.818 4.470 -0.011 0.000 0.218 304 S C 0.430 175.042 174.600 0.020 0.000 0.977 304 S CA -0.183 58.029 58.200 0.021 0.000 0.918 304 S CB 0.143 63.348 63.200 0.008 0.000 0.806 304 S HN 0.596 nan 8.310 nan 0.000 0.496 305 S N 0.649 116.360 115.700 0.019 0.000 2.543 305 S HA 0.598 5.061 4.470 -0.011 0.000 0.271 305 S C -2.520 172.070 174.600 -0.016 0.000 1.148 305 S CA -0.617 57.583 58.200 -0.000 0.000 0.914 305 S CB 1.305 64.496 63.200 -0.015 0.000 1.096 305 S HN 0.300 nan 8.310 nan 0.000 0.471 306 D N 1.946 122.329 120.400 -0.029 0.000 2.661 306 D HA 0.413 5.046 4.640 -0.011 0.000 0.228 306 D C -1.246 174.991 176.300 -0.104 0.000 1.210 306 D CA -0.400 53.544 54.000 -0.094 0.000 0.826 306 D CB 2.011 42.857 40.800 0.077 0.000 1.542 306 D HN 0.611 nan 8.370 nan 0.000 0.447 307 E N 1.166 121.246 120.200 -0.200 0.000 2.292 307 E HA 0.568 4.911 4.350 -0.011 0.000 0.272 307 E C -1.289 175.249 176.600 -0.103 0.000 0.881 307 E CA -0.581 55.752 56.400 -0.111 0.000 0.754 307 E CB 1.718 31.357 29.700 -0.102 0.000 1.201 307 E HN 0.346 nan 8.360 nan 0.000 0.425 308 I N 3.236 123.817 120.570 0.019 0.000 2.465 308 I HA 0.343 4.506 4.170 -0.011 0.000 0.291 308 I C -0.387 175.761 176.117 0.052 0.000 1.014 308 I CA -0.586 60.763 61.300 0.081 0.000 1.093 308 I CB 2.129 40.242 38.000 0.188 0.000 1.267 308 I HN 0.544 nan 8.210 nan 0.000 0.431 309 T N 5.563 120.140 114.554 0.038 0.000 2.907 309 T HA 0.877 5.220 4.350 -0.011 0.000 0.292 309 T C -0.632 174.103 174.700 0.057 0.000 1.043 309 T CA -0.780 61.344 62.100 0.041 0.000 1.003 309 T CB 2.311 71.188 68.868 0.015 0.000 1.084 309 T HN 0.667 nan 8.240 nan 0.000 0.483 310 L N -1.182 120.089 121.223 0.079 0.000 2.940 310 L HA 0.798 5.131 4.340 -0.011 0.000 0.270 310 L C -1.852 175.101 176.870 0.139 0.000 1.030 310 L CA -0.925 53.978 54.840 0.105 0.000 0.928 310 L CB 1.562 43.693 42.059 0.119 0.000 1.506 310 L HN 0.744 nan 8.230 nan 0.000 0.405 311 S N 1.086 116.885 115.700 0.167 0.000 2.568 311 S HA 0.901 5.365 4.470 -0.011 0.000 0.302 311 S C -0.918 174.004 174.600 0.536 0.000 1.082 311 S CA -0.456 57.899 58.200 0.258 0.000 1.009 311 S CB 1.618 64.882 63.200 0.108 0.000 1.069 311 S HN 0.621 nan 8.310 nan 0.000 0.500 312 F N -0.097 120.137 119.950 0.473 0.000 2.588 312 F HA 0.843 5.364 4.527 -0.011 0.000 0.314 312 F C -0.823 175.153 175.800 0.294 0.000 1.069 312 F CA -1.018 57.229 58.000 0.412 0.000 0.931 312 F CB 1.486 40.623 39.000 0.229 0.000 1.260 312 F HN 0.444 nan 8.300 nan 0.000 0.465 313 K N 1.984 122.523 120.400 0.233 0.000 2.581 313 K HA 0.567 4.880 4.320 -0.011 0.000 0.249 313 K C -1.650 175.004 176.600 0.091 0.000 0.966 313 K CA -0.329 55.836 56.287 -0.204 0.000 0.811 313 K CB 2.007 33.795 32.500 -1.186 0.000 1.223 313 K HN 1.067 nan 8.250 nan 0.000 0.438 314 T N 2.601 117.236 114.554 0.136 0.000 2.840 314 T HA 0.374 4.717 4.350 -0.011 0.000 0.317 314 T C -0.204 174.500 174.700 0.006 0.000 1.401 314 T CA -0.621 61.480 62.100 0.002 0.000 1.028 314 T CB 1.112 69.879 68.868 -0.170 0.000 1.317 314 T HN 0.521 nan 8.240 nan 0.000 0.495 315 L N 1.214 122.402 121.223 -0.059 0.000 2.590 315 L HA 0.332 4.666 4.340 -0.011 0.000 0.227 315 L C 0.679 177.521 176.870 -0.047 0.000 1.099 315 L CA -0.090 54.730 54.840 -0.033 0.000 0.872 315 L CB 0.263 42.298 42.059 -0.040 0.000 1.088 315 L HN 0.441 nan 8.230 nan 0.000 0.479 316 Q N 0.253 119.991 119.800 -0.104 0.000 2.259 316 Q HA 0.212 4.545 4.340 -0.011 0.000 0.249 316 Q C 0.731 176.686 176.000 -0.075 0.000 0.914 316 Q CA -0.024 55.713 55.803 -0.110 0.000 0.904 316 Q CB 1.360 29.990 28.738 -0.181 0.000 1.213 316 Q HN 0.162 nan 8.270 nan 0.000 0.428 317 R N 0.800 121.272 120.500 -0.046 0.000 2.189 317 R HA 0.067 4.401 4.340 -0.011 0.000 0.218 317 R C -0.053 176.230 176.300 -0.028 0.000 1.074 317 R CA 0.659 56.748 56.100 -0.018 0.000 0.991 317 R CB 0.359 30.650 30.300 -0.014 0.000 0.883 317 R HN 0.495 nan 8.270 nan 0.000 0.457 318 N N -0.206 118.459 118.700 -0.059 0.000 2.260 318 N HA 0.427 5.160 4.740 -0.011 0.000 0.293 318 N C -0.861 174.610 175.510 -0.065 0.000 1.058 318 N CA -0.176 52.844 53.050 -0.051 0.000 0.824 318 N CB 2.558 41.017 38.487 -0.046 0.000 1.551 318 N HN 0.151 nan 8.380 nan 0.000 0.475 319 G N 0.685 109.483 108.800 -0.003 0.000 2.443 319 G HA2 0.270 4.223 3.960 -0.011 0.000 0.303 319 G HA3 0.270 4.223 3.960 -0.011 0.000 0.303 319 G C -1.301 173.694 174.900 0.158 0.000 1.613 319 G CA -0.702 44.448 45.100 0.083 0.000 0.879 319 G HN 0.390 nan 8.290 nan 0.000 0.632 323 H N 0.630 119.734 119.070 0.056 0.000 3.029 323 H HA 0.714 5.264 4.556 -0.010 0.000 0.358 323 H C -1.793 173.372 175.328 -0.273 0.000 1.129 323 H CA 0.367 56.387 56.048 -0.048 0.000 1.230 323 H CB 2.328 32.109 29.762 0.031 0.000 1.827 323 H HN 0.939 nan 8.280 nan 0.000 0.530 324 T N 3.216 117.180 114.554 -0.983 0.000 2.933 324 T HA 0.649 4.993 4.350 -0.011 0.000 0.305 324 T C -0.808 173.521 174.700 -0.618 0.000 1.092 324 T CA 0.366 61.988 62.100 -0.796 0.000 1.008 324 T CB 0.861 68.977 68.868 -1.254 0.000 1.102 324 T HN 1.354 nan 8.240 nan 0.000 0.469 325 G N 3.204 111.900 108.800 -0.173 0.000 2.592 325 G HA2 0.179 4.132 3.960 -0.011 0.000 0.685 325 G HA3 0.179 4.132 3.960 -0.011 0.000 0.685 325 G C -1.603 173.439 174.900 0.238 0.000 1.278 325 G CA -0.878 44.240 45.100 0.030 0.000 0.822 325 G HN 0.762 nan 8.290 nan 0.000 0.652 326 K N 0.370 120.877 120.400 0.177 0.000 2.395 326 K HA 0.869 5.183 4.320 -0.011 0.000 0.245 326 K C 0.993 177.701 176.600 0.179 0.000 1.017 326 K CA -0.068 56.312 56.287 0.155 0.000 0.852 326 K CB 1.891 34.456 32.500 0.107 0.000 1.311 326 K HN 1.163 nan 8.250 nan 0.000 0.452 327 S N 0.148 115.928 115.700 0.133 0.000 4.116 327 S HA -0.307 4.156 4.470 -0.011 0.000 0.623 327 S C 0.815 175.585 174.600 0.283 0.000 1.933 327 S CA 1.081 59.370 58.200 0.148 0.000 4.224 327 S CB -1.316 61.952 63.200 0.114 0.000 0.208 327 S HN 0.892 nan 8.310 nan 0.000 0.527 328 A N 0.885 123.850 122.820 0.241 0.000 2.423 328 A HA 0.521 4.834 4.320 -0.011 0.000 0.246 328 A C -0.326 177.286 177.584 0.046 0.000 1.278 328 A CA 0.216 52.391 52.037 0.229 0.000 0.903 328 A CB -0.099 18.968 19.000 0.112 0.000 0.997 328 A HN 0.509 nan 8.150 nan 0.000 0.510 329 D N 0.144 120.627 120.400 0.138 0.000 2.440 329 D HA 0.554 5.188 4.640 -0.011 0.000 0.252 329 D C -1.109 175.234 176.300 0.070 0.000 1.180 329 D CA 0.063 54.058 54.000 -0.007 0.000 0.894 329 D CB 0.753 41.572 40.800 0.032 0.000 1.111 329 D HN 0.412 nan 8.370 nan 0.000 0.544 330 Y N -0.830 119.446 120.300 -0.041 0.000 2.604 330 Y HA 0.685 5.225 4.550 -0.017 0.000 0.331 330 Y C -1.754 174.053 175.900 -0.154 0.000 1.158 330 Y CA -1.384 56.633 58.100 -0.139 0.000 1.056 330 Y CB 0.745 39.174 38.460 -0.052 0.000 1.330 330 Y HN -0.011 nan 8.280 nan 0.000 0.457 331 V N 2.453 122.289 119.914 -0.131 0.000 2.487 331 V HA 0.484 4.597 4.120 -0.011 0.000 0.298 331 V C -1.064 174.944 176.094 -0.143 0.000 1.028 331 V CA -0.698 61.549 62.300 -0.088 0.000 0.860 331 V CB 1.568 33.331 31.823 -0.099 0.000 0.991 331 V HN 0.832 nan 8.190 nan 0.000 0.427 332 N N 3.399 122.141 118.700 0.070 0.000 2.314 332 N HA 0.742 5.475 4.740 -0.011 0.000 0.294 332 N C -1.536 174.015 175.510 0.068 0.000 1.029 332 N CA -0.486 52.650 53.050 0.144 0.000 0.845 332 N CB 1.811 40.451 38.487 0.254 0.000 1.321 332 N HN 0.631 nan 8.380 nan 0.000 0.481 333 L N 3.171 124.419 121.223 0.043 0.000 2.409 333 L HA 0.946 5.279 4.340 -0.011 0.000 0.272 333 L C -1.414 175.420 176.870 -0.060 0.000 0.980 333 L CA -0.316 54.518 54.840 -0.011 0.000 0.826 333 L CB 1.540 43.596 42.059 -0.005 0.000 1.268 333 L HN 0.711 nan 8.230 nan 0.000 0.407 334 A N 3.953 126.721 122.820 -0.086 0.000 2.609 334 A HA 0.733 5.046 4.320 -0.011 0.000 0.291 334 A C -2.166 175.344 177.584 -0.122 0.000 1.096 334 A CA -0.606 51.376 52.037 -0.091 0.000 0.684 334 A CB 1.302 20.272 19.000 -0.051 0.000 1.282 334 A HN 0.639 nan 8.150 nan 0.000 0.412 335 L N 0.838 122.008 121.223 -0.088 0.000 2.292 335 L HA 0.750 5.083 4.340 -0.011 0.000 0.284 335 L C -0.256 176.593 176.870 -0.035 0.000 1.065 335 L CA 0.012 54.801 54.840 -0.086 0.000 0.806 335 L CB 1.118 43.131 42.059 -0.077 0.000 1.175 335 L HN 0.644 nan 8.230 nan 0.000 0.431 336 K N 3.774 124.162 120.400 -0.021 0.000 2.613 336 K HA 0.337 4.651 4.320 -0.011 0.000 0.248 336 K C -0.165 176.436 176.600 0.001 0.000 0.959 336 K CA -0.315 55.962 56.287 -0.016 0.000 0.855 336 K CB 0.552 33.038 32.500 -0.024 0.000 1.143 336 K HN 0.474 nan 8.250 nan 0.000 0.437 337 N N 3.723 122.421 118.700 -0.004 0.000 2.716 337 N HA -0.238 4.495 4.740 -0.011 0.000 0.250 337 N C 0.587 176.109 175.510 0.021 0.000 1.033 337 N CA 2.142 55.193 53.050 0.002 0.000 0.727 337 N CB -1.215 37.270 38.487 -0.003 0.000 0.950 337 N HN 1.151 nan 8.380 nan 0.000 0.541 338 G N -2.982 105.843 108.800 0.042 0.000 2.199 338 G HA2 -0.002 3.951 3.960 -0.011 0.000 0.254 338 G HA3 -0.002 3.951 3.960 -0.011 0.000 0.254 338 G C 0.217 175.235 174.900 0.196 0.000 0.982 338 G CA 0.742 45.896 45.100 0.090 0.000 0.632 338 G HN 1.405 nan 8.290 nan 0.000 0.529 339 A N -0.409 122.506 122.820 0.157 0.000 2.356 339 A HA 0.838 5.152 4.320 -0.011 0.000 0.323 339 A C 0.049 177.699 177.584 0.109 0.000 1.119 339 A CA -0.143 52.033 52.037 0.232 0.000 0.790 339 A CB 1.952 21.035 19.000 0.139 0.000 1.273 339 A HN 1.124 nan 8.150 nan 0.000 0.452 340 V N 1.838 121.800 119.914 0.079 0.000 2.488 340 V HA 0.454 4.567 4.120 -0.011 0.000 0.277 340 V C 0.691 176.762 176.094 -0.038 0.000 1.046 340 V CA 0.106 62.360 62.300 -0.077 0.000 0.986 340 V CB 0.983 32.709 31.823 -0.162 0.000 0.989 340 V HN 0.881 nan 8.190 nan 0.000 0.475 341 S N 5.773 121.436 115.700 -0.062 0.000 2.473 341 S HA 0.775 5.238 4.470 -0.011 0.000 0.307 341 S C -1.136 173.430 174.600 -0.056 0.000 1.094 341 S CA -0.629 57.538 58.200 -0.055 0.000 1.070 341 S CB 1.324 64.495 63.200 -0.048 0.000 1.019 341 S HN 0.628 nan 8.310 nan 0.000 0.480 342 L N 5.611 126.793 121.223 -0.069 0.000 2.385 342 L HA 0.812 5.145 4.340 -0.011 0.000 0.273 342 L C -1.643 175.182 176.870 -0.076 0.000 0.990 342 L CA -0.404 54.409 54.840 -0.045 0.000 0.821 342 L CB 1.896 43.943 42.059 -0.020 0.000 1.279 342 L HN 0.514 nan 8.230 nan 0.000 0.412 343 V N 6.394 126.309 119.914 0.002 0.000 2.577 343 V HA 0.592 4.706 4.120 -0.011 0.000 0.303 343 V C -0.325 175.832 176.094 0.105 0.000 1.042 343 V CA -0.406 61.919 62.300 0.041 0.000 0.872 343 V CB 1.721 33.614 31.823 0.116 0.000 0.998 343 V HN 0.653 nan 8.190 nan 0.000 0.423 344 I N 4.110 124.715 120.570 0.060 0.000 2.569 344 I HA 0.521 4.685 4.170 -0.011 0.000 0.290 344 I C -0.942 175.078 176.117 -0.161 0.000 1.088 344 I CA -0.503 60.784 61.300 -0.022 0.000 1.047 344 I CB 2.456 40.490 38.000 0.058 0.000 1.237 344 I HN 0.551 nan 8.210 nan 0.000 0.421 345 N N 5.955 124.356 118.700 -0.498 0.000 2.295 345 N HA 0.504 5.237 4.740 -0.011 0.000 0.293 345 N C -0.546 174.757 175.510 -0.345 0.000 1.040 345 N CA -0.508 52.228 53.050 -0.523 0.000 0.840 345 N CB 2.360 40.207 38.487 -1.067 0.000 1.468 345 N HN 0.588 nan 8.380 nan 0.000 0.478 346 L N 1.784 122.928 121.223 -0.131 0.000 2.808 346 L HA 0.420 4.753 4.340 -0.011 0.000 0.246 346 L C 1.289 178.226 176.870 0.112 0.000 1.153 346 L CA 0.263 55.097 54.840 -0.009 0.000 0.956 346 L CB 0.365 42.457 42.059 0.055 0.000 1.270 346 L HN 0.848 nan 8.230 nan 0.000 0.528 347 G N 0.108 108.936 108.800 0.048 0.000 2.545 347 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.195 347 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.195 347 G C 0.672 175.485 174.900 -0.144 0.000 1.009 347 G CA 0.238 45.420 45.100 0.136 0.000 0.703 347 G HN 0.293 nan 8.290 nan 0.000 0.479 348 S N -0.018 115.520 115.700 -0.270 0.000 2.754 348 S HA 0.624 5.087 4.470 -0.011 0.000 0.247 348 S C 0.724 175.216 174.600 -0.179 0.000 1.031 348 S CA 0.661 58.616 58.200 -0.408 0.000 1.014 348 S CB 1.032 63.834 63.200 -0.662 0.000 0.918 348 S HN 2.320 nan 8.310 nan 0.000 0.519 349 G N 0.499 109.237 108.800 -0.104 0.000 2.764 349 G HA2 0.424 4.378 3.960 -0.011 0.000 0.678 349 G HA3 0.424 4.378 3.960 -0.011 0.000 0.678 349 G C -0.372 174.521 174.900 -0.011 0.000 1.341 349 G CA -0.657 44.419 45.100 -0.040 0.000 0.836 349 G HN 0.984 nan 8.290 nan 0.000 0.632 350 A N 1.638 124.469 122.820 0.019 0.000 2.371 350 A HA 0.760 5.073 4.320 -0.011 0.000 0.257 350 A C -0.267 177.410 177.584 0.154 0.000 1.089 350 A CA -0.136 51.926 52.037 0.043 0.000 0.794 350 A CB 0.764 19.817 19.000 0.088 0.000 1.029 350 A HN 1.889 nan 8.150 nan 0.000 0.488 351 F N 0.817 120.769 119.950 0.003 0.000 2.436 351 F HA 0.585 5.103 4.527 -0.014 0.000 0.340 351 F C 0.209 176.032 175.800 0.038 0.000 1.113 351 F CA -0.175 57.842 58.000 0.028 0.000 1.022 351 F CB 1.204 40.221 39.000 0.028 0.000 1.128 351 F HN 0.693 nan 8.300 nan 0.000 0.466 352 E N 4.305 124.157 120.200 -0.580 0.000 2.145 352 E HA 0.761 5.105 4.350 -0.011 0.000 0.262 352 E C -1.372 174.689 176.600 -0.898 0.000 0.883 352 E CA -0.482 55.582 56.400 -0.560 0.000 0.748 352 E CB 1.051 30.619 29.700 -0.220 0.000 1.140 352 E HN 1.048 nan 8.360 nan 0.000 0.417 353 A N 2.016 124.361 122.820 -0.792 0.000 2.325 353 A HA 0.873 5.187 4.320 -0.011 0.000 0.333 353 A C -0.817 176.653 177.584 -0.190 0.000 1.155 353 A CA -0.535 51.211 52.037 -0.486 0.000 0.814 353 A CB 1.154 19.978 19.000 -0.294 0.000 1.206 353 A HN 0.924 nan 8.150 nan 0.000 0.482 354 L N 2.381 123.554 121.223 -0.084 0.000 2.409 354 L HA 0.603 4.937 4.340 -0.011 0.000 0.272 354 L C -1.101 175.795 176.870 0.044 0.000 0.980 354 L CA -0.258 54.572 54.840 -0.016 0.000 0.826 354 L CB 2.276 44.330 42.059 -0.009 0.000 1.268 354 L HN 0.432 nan 8.230 nan 0.000 0.407 355 V N 4.042 124.006 119.914 0.082 0.000 2.347 355 V HA 0.451 4.564 4.120 -0.011 0.000 0.280 355 V C -0.135 176.130 176.094 0.285 0.000 1.021 355 V CA -0.714 61.682 62.300 0.159 0.000 0.847 355 V CB 1.317 33.228 31.823 0.146 0.000 0.990 355 V HN 0.718 nan 8.190 nan 0.000 0.444 356 E N 6.642 126.972 120.200 0.216 0.000 2.266 356 E HA 0.394 4.737 4.350 -0.011 0.000 0.277 356 E C -2.403 174.214 176.600 0.029 0.000 1.018 356 E CA -1.743 54.741 56.400 0.140 0.000 0.840 356 E CB 1.388 31.118 29.700 0.050 0.000 1.082 356 E HN 0.486 nan 8.360 nan 0.000 0.395 357 P HA 0.023 nan 4.420 nan 0.000 0.274 357 P C -0.186 176.924 177.300 -0.316 0.000 1.231 357 P CA -0.124 62.506 63.100 -0.783 0.000 0.790 357 P CB 1.387 32.419 31.700 -1.113 0.000 0.951 358 V N 0.999 120.772 119.914 -0.234 0.000 3.240 358 V HA 0.121 4.234 4.120 -0.011 0.000 0.218 358 V C 1.124 177.161 176.094 -0.096 0.000 1.190 358 V CA 0.699 62.933 62.300 -0.111 0.000 1.280 358 V CB -0.620 31.177 31.823 -0.043 0.000 1.244 358 V HN 0.464 nan 8.190 nan 0.000 0.512 359 N N 1.420 120.077 118.700 -0.072 0.000 3.052 359 N HA 0.465 5.198 4.740 -0.011 0.000 0.302 359 N C 0.233 175.711 175.510 -0.052 0.000 1.332 359 N CA 0.985 54.008 53.050 -0.044 0.000 1.129 359 N CB 0.993 39.472 38.487 -0.013 0.000 1.436 359 N HN 0.665 nan 8.380 nan 0.000 0.536 360 G N -1.140 107.603 108.800 -0.095 0.000 2.403 360 G HA2 0.352 4.306 3.960 -0.011 0.000 0.223 360 G HA3 0.352 4.306 3.960 -0.011 0.000 0.223 360 G C -1.576 173.224 174.900 -0.167 0.000 1.287 360 G CA -0.285 44.761 45.100 -0.090 0.000 0.982 360 G HN 0.417 nan 8.290 nan 0.000 0.471 361 K N -0.913 119.402 120.400 -0.142 0.000 2.426 361 K HA 0.812 5.125 4.320 -0.011 0.000 0.251 361 K C 0.332 176.849 176.600 -0.140 0.000 0.941 361 K CA -0.394 55.792 56.287 -0.168 0.000 0.808 361 K CB 1.388 33.861 32.500 -0.046 0.000 1.265 361 K HN 0.620 nan 8.250 nan 0.000 0.432 362 F N 1.016 120.925 119.950 -0.067 0.000 2.456 362 F HA -0.068 4.453 4.527 -0.010 0.000 0.298 362 F C 1.730 177.594 175.800 0.107 0.000 1.104 362 F CA 0.558 58.450 58.000 -0.180 0.000 1.435 362 F CB 0.639 39.651 39.000 0.020 0.000 1.078 362 F HN 0.734 nan 8.300 nan 0.000 0.546 363 N N 0.345 119.207 118.700 0.270 0.000 2.994 363 N HA -0.028 4.705 4.740 -0.011 0.000 0.306 363 N C -0.407 175.180 175.510 0.129 0.000 1.348 363 N CA 0.156 53.329 53.050 0.204 0.000 1.109 363 N CB -0.508 38.048 38.487 0.115 0.000 1.415 363 N HN 0.342 nan 8.380 nan 0.000 0.529 364 D N -0.611 119.892 120.400 0.172 0.000 2.363 364 D HA 0.002 4.635 4.640 -0.011 0.000 0.214 364 D C 0.339 176.675 176.300 0.060 0.000 1.093 364 D CA -0.457 53.608 54.000 0.108 0.000 0.837 364 D CB -0.511 40.368 40.800 0.132 0.000 0.948 364 D HN 0.404 nan 8.370 nan 0.000 0.507 365 N N -0.600 118.129 118.700 0.049 0.000 2.776 365 N HA -0.200 4.534 4.740 -0.011 0.000 0.250 365 N C -0.610 174.808 175.510 -0.152 0.000 1.112 365 N CA 0.376 53.389 53.050 -0.061 0.000 0.733 365 N CB -0.976 37.475 38.487 -0.060 0.000 1.097 365 N HN 0.438 nan 8.380 nan 0.000 0.558 366 A N -0.179 122.563 122.820 -0.131 0.000 2.311 366 A HA 0.588 4.901 4.320 -0.011 0.000 0.334 366 A C -0.487 176.816 177.584 -0.468 0.000 1.139 366 A CA -0.496 51.386 52.037 -0.258 0.000 0.830 366 A CB 0.418 19.309 19.000 -0.180 0.000 1.234 366 A HN 0.346 nan 8.150 nan 0.000 0.483 367 W N 1.394 122.491 121.300 -0.338 0.000 2.253 367 W HA 0.346 4.998 4.660 -0.012 0.000 0.322 367 W C 0.199 176.301 176.519 -0.694 0.000 1.342 367 W CA 0.771 57.896 57.345 -0.367 0.000 1.218 367 W CB 0.457 29.802 29.460 -0.191 0.000 1.205 367 W HN 0.503 nan 8.180 nan 0.000 0.551 368 H N 2.761 121.692 119.070 -0.231 0.000 2.609 368 H HA 0.169 4.718 4.556 -0.012 0.000 0.344 368 H C -0.632 174.533 175.328 -0.272 0.000 1.040 368 H CA -0.775 55.029 56.048 -0.407 0.000 1.216 368 H CB 1.373 30.614 29.762 -0.868 0.000 1.529 368 H HN 0.324 nan 8.280 nan 0.000 0.519 369 D N 2.906 123.315 120.400 0.017 0.000 2.256 369 D HA 0.241 4.875 4.640 -0.011 0.000 0.250 369 D C 0.104 176.457 176.300 0.087 0.000 1.093 369 D CA -0.340 53.693 54.000 0.056 0.000 0.882 369 D CB 2.548 43.370 40.800 0.036 0.000 1.185 369 D HN 0.097 nan 8.370 nan 0.000 0.437 370 V N 2.262 122.250 119.914 0.123 0.000 2.604 370 V HA 0.380 4.493 4.120 -0.011 0.000 0.305 370 V C -0.018 176.122 176.094 0.078 0.000 1.043 370 V CA -0.795 61.573 62.300 0.113 0.000 0.888 370 V CB 2.292 34.209 31.823 0.156 0.000 0.995 370 V HN 0.409 nan 8.190 nan 0.000 0.429 371 K N 3.364 123.800 120.400 0.060 0.000 2.578 371 K HA 0.718 5.031 4.320 -0.011 0.000 0.250 371 K C -1.927 174.700 176.600 0.045 0.000 0.955 371 K CA -0.434 55.880 56.287 0.046 0.000 0.825 371 K CB 2.102 34.621 32.500 0.032 0.000 1.151 371 K HN 0.478 nan 8.250 nan 0.000 0.432 372 V N 3.481 123.424 119.914 0.049 0.000 2.384 372 V HA 0.383 4.496 4.120 -0.011 0.000 0.287 372 V C -0.496 175.619 176.094 0.036 0.000 1.020 372 V CA -0.547 61.785 62.300 0.054 0.000 0.850 372 V CB 1.724 33.594 31.823 0.079 0.000 0.987 372 V HN 0.819 nan 8.190 nan 0.000 0.436 373 T N 5.942 120.510 114.554 0.023 0.000 2.792 373 T HA 0.553 4.896 4.350 -0.011 0.000 0.280 373 T C -0.381 174.316 174.700 -0.005 0.000 0.990 373 T CA -0.529 61.571 62.100 -0.000 0.000 0.960 373 T CB 1.205 70.064 68.868 -0.014 0.000 0.939 373 T HN 0.642 nan 8.240 nan 0.000 0.439 374 R N 3.244 123.740 120.500 -0.007 0.000 2.502 374 R HA 0.368 4.702 4.340 -0.011 0.000 0.300 374 R C -1.281 175.007 176.300 -0.020 0.000 0.984 374 R CA -0.535 55.559 56.100 -0.012 0.000 0.882 374 R CB 0.949 31.265 30.300 0.026 0.000 1.180 374 R HN 0.722 nan 8.270 nan 0.000 0.444 375 N N 6.260 124.938 118.700 -0.036 0.000 2.524 375 N HA 0.255 4.988 4.740 -0.011 0.000 0.261 375 N C 0.416 175.922 175.510 -0.007 0.000 0.998 375 N CA -0.310 52.727 53.050 -0.022 0.000 0.915 375 N CB 0.653 39.125 38.487 -0.026 0.000 1.187 375 N HN 0.712 nan 8.380 nan 0.000 0.507 376 L N 1.255 122.485 121.223 0.010 0.000 5.712 376 L HA -0.443 3.891 4.340 -0.011 0.000 0.053 376 L C 1.390 178.282 176.870 0.036 0.000 2.787 376 L CA 1.355 56.212 54.840 0.029 0.000 1.527 376 L CB -0.872 41.212 42.059 0.040 0.000 2.908 376 L HN 0.631 nan 8.230 nan 0.000 0.994 377 R N -0.197 120.345 120.500 0.070 0.000 2.276 377 R HA 0.077 4.411 4.340 -0.011 0.000 0.196 377 R C 0.928 177.221 176.300 -0.013 0.000 0.961 377 R CA 0.235 56.388 56.100 0.087 0.000 1.024 377 R CB 0.120 30.523 30.300 0.171 0.000 0.940 377 R HN 0.425 nan 8.270 nan 0.000 0.480 395 T N 5.663 120.206 114.554 -0.018 0.000 2.824 395 T HA 0.773 5.117 4.350 -0.011 0.000 0.282 395 T C -0.738 173.993 174.700 0.052 0.000 0.993 395 T CA -0.308 61.798 62.100 0.011 0.000 0.967 395 T CB 1.784 70.639 68.868 -0.021 0.000 0.960 395 T HN 0.681 nan 8.240 nan 0.000 0.441 396 I N 2.518 123.132 120.570 0.074 0.000 2.533 396 I HA 0.630 4.794 4.170 -0.011 0.000 0.290 396 I C -0.882 175.273 176.117 0.063 0.000 1.056 396 I CA -0.367 60.972 61.300 0.066 0.000 1.057 396 I CB 1.446 39.486 38.000 0.068 0.000 1.240 396 I HN 0.670 nan 8.210 nan 0.000 0.423 397 S N 6.061 121.795 115.700 0.056 0.000 2.542 397 S HA 0.758 5.222 4.470 -0.011 0.000 0.293 397 S C -0.927 173.709 174.600 0.060 0.000 1.089 397 S CA -0.760 57.478 58.200 0.063 0.000 0.961 397 S CB 2.133 65.368 63.200 0.058 0.000 1.062 397 S HN 0.393 nan 8.310 nan 0.000 0.483 398 V N 1.890 121.847 119.914 0.071 0.000 2.540 398 V HA 0.411 4.524 4.120 -0.011 0.000 0.302 398 V C -0.556 175.608 176.094 0.117 0.000 1.035 398 V CA -0.671 61.658 62.300 0.049 0.000 0.873 398 V CB 1.281 33.044 31.823 -0.100 0.000 0.992 398 V HN 1.031 nan 8.190 nan 0.000 0.428 399 D N 3.768 124.236 120.400 0.114 0.000 2.983 399 D HA -0.226 4.407 4.640 -0.011 0.000 0.225 399 D C 1.395 177.756 176.300 0.103 0.000 1.174 399 D CA 1.956 56.036 54.000 0.134 0.000 0.831 399 D CB -1.213 39.721 40.800 0.224 0.000 1.104 399 D HN 1.420 nan 8.370 nan 0.000 0.421 400 G N -1.005 107.844 108.800 0.082 0.000 2.396 400 G HA2 -0.389 3.564 3.960 -0.011 0.000 0.242 400 G HA3 -0.389 3.564 3.960 -0.011 0.000 0.242 400 G C 1.377 176.317 174.900 0.067 0.000 1.069 400 G CA 1.680 46.818 45.100 0.064 0.000 0.633 400 G HN 1.220 nan 8.290 nan 0.000 0.517 401 I N 0.842 121.463 120.570 0.084 0.000 3.708 401 I HA 0.727 4.890 4.170 -0.011 0.000 0.302 401 I C 1.168 177.340 176.117 0.091 0.000 1.255 401 I CA 0.746 62.093 61.300 0.078 0.000 1.362 401 I CB -0.095 37.950 38.000 0.075 0.000 1.100 401 I HN 0.255 nan 8.210 nan 0.000 0.434 402 L N 2.162 123.457 121.223 0.121 0.000 2.255 402 L HA 0.567 4.900 4.340 -0.011 0.000 0.289 402 L C -0.447 176.495 176.870 0.120 0.000 1.046 402 L CA -0.299 54.624 54.840 0.139 0.000 0.816 402 L CB 1.070 43.263 42.059 0.224 0.000 1.197 402 L HN 0.278 nan 8.230 nan 0.000 0.427 403 T N 0.898 115.511 114.554 0.098 0.000 2.916 403 T HA 0.475 4.819 4.350 -0.011 0.000 0.298 403 T C -0.329 174.423 174.700 0.087 0.000 1.031 403 T CA -0.517 61.633 62.100 0.083 0.000 0.993 403 T CB 2.142 71.049 68.868 0.064 0.000 1.045 403 T HN 0.351 nan 8.240 nan 0.000 0.454 404 T N 2.087 116.698 114.554 0.095 0.000 2.841 404 T HA 0.704 5.047 4.350 -0.011 0.000 0.283 404 T C -0.458 174.324 174.700 0.136 0.000 1.000 404 T CA -0.537 61.635 62.100 0.120 0.000 0.977 404 T CB 1.879 70.822 68.868 0.126 0.000 0.979 404 T HN 0.612 nan 8.240 nan 0.000 0.446 405 T N 1.239 115.870 114.554 0.128 0.000 2.900 405 T HA 0.841 5.184 4.350 -0.011 0.000 0.295 405 T C -0.189 174.509 174.700 -0.004 0.000 1.044 405 T CA 0.005 62.133 62.100 0.047 0.000 0.995 405 T CB 1.366 70.213 68.868 -0.035 0.000 1.072 405 T HN 0.918 nan 8.240 nan 0.000 0.473 406 G N 1.546 110.125 108.800 -0.368 0.000 2.500 406 G HA2 0.568 4.522 3.960 -0.011 0.000 0.299 406 G HA3 0.568 4.522 3.960 -0.011 0.000 0.299 406 G C -2.379 171.821 174.900 -1.167 0.000 1.242 406 G CA -0.536 44.072 45.100 -0.820 0.000 0.859 406 G HN 0.630 nan 8.290 nan 0.000 0.481 407 Y N 0.010 119.601 120.300 -1.182 0.000 2.513 407 Y HA 0.537 5.080 4.550 -0.013 0.000 0.340 407 Y C 0.763 176.406 175.900 -0.428 0.000 1.055 407 Y CA -0.379 57.366 58.100 -0.591 0.000 1.020 407 Y CB 2.087 40.371 38.460 -0.293 0.000 1.301 407 Y HN 0.800 nan 8.280 nan 0.000 0.453 408 T N -0.847 113.702 114.554 -0.010 0.000 2.802 408 T HA 0.244 4.587 4.350 -0.011 0.000 0.305 408 T C -0.107 174.636 174.700 0.072 0.000 1.053 408 T CA -0.878 61.280 62.100 0.096 0.000 1.058 408 T CB 0.595 69.509 68.868 0.076 0.000 0.988 408 T HN 0.591 nan 8.240 nan 0.000 0.539 409 Q N 1.528 121.361 119.800 0.055 0.000 2.340 409 Q HA 0.309 4.642 4.340 -0.011 0.000 0.249 409 Q C 0.538 176.528 176.000 -0.018 0.000 0.957 409 Q CA -0.479 55.333 55.803 0.016 0.000 0.882 409 Q CB 0.648 29.391 28.738 0.007 0.000 1.235 409 Q HN 0.880 nan 8.270 nan 0.000 0.439 410 E N 0.634 120.815 120.200 -0.030 0.000 3.148 410 E HA -0.302 4.041 4.350 -0.011 0.000 0.342 410 E C 0.051 176.648 176.600 -0.005 0.000 1.461 410 E CA 1.460 57.836 56.400 -0.041 0.000 1.588 410 E CB -0.971 28.679 29.700 -0.084 0.000 1.798 410 E HN 0.952 nan 8.360 nan 0.000 0.512 411 D N -0.629 119.785 120.400 0.023 0.000 2.454 411 D HA 0.039 4.673 4.640 -0.011 0.000 0.214 411 D C 0.300 176.755 176.300 0.259 0.000 1.088 411 D CA 0.280 54.352 54.000 0.120 0.000 0.855 411 D CB -0.166 40.711 40.800 0.129 0.000 1.025 411 D HN 0.137 nan 8.370 nan 0.000 0.502 412 Y N 2.305 122.604 120.300 -0.003 0.000 2.425 412 Y HA 0.378 4.925 4.550 -0.006 0.000 0.331 412 Y C 1.504 177.404 175.900 0.000 0.000 1.157 412 Y CA -0.894 57.204 58.100 -0.003 0.000 1.372 412 Y CB 0.636 39.090 38.460 -0.010 0.000 1.253 412 Y HN -0.052 nan 8.280 nan 0.000 0.536 416 G N 1.958 110.758 108.800 -0.000 0.000 2.470 416 G HA2 0.657 4.611 3.960 -0.011 0.000 0.320 416 G HA3 0.657 4.611 3.960 -0.011 0.000 0.320 416 G C -1.329 173.562 174.900 -0.015 0.000 1.245 416 G CA -0.210 44.888 45.100 -0.003 0.000 0.935 416 G HN 0.815 nan 8.290 nan 0.000 0.476 417 S N 1.084 116.768 115.700 -0.027 0.000 2.616 417 S HA 0.377 4.841 4.470 -0.011 0.000 0.276 417 S C -0.955 173.610 174.600 -0.058 0.000 1.159 417 S CA -0.593 57.575 58.200 -0.053 0.000 1.000 417 S CB 1.404 64.537 63.200 -0.112 0.000 1.117 417 S HN 0.736 nan 8.310 nan 0.000 0.464 418 D N 2.607 122.964 120.400 -0.071 0.000 2.571 418 D HA 0.221 4.854 4.640 -0.011 0.000 0.239 418 D C 0.370 176.551 176.300 -0.199 0.000 1.267 418 D CA -0.201 53.737 54.000 -0.103 0.000 0.823 418 D CB 0.352 41.106 40.800 -0.078 0.000 1.056 418 D HN 0.449 nan 8.370 nan 0.000 0.494 419 D N -0.257 120.019 120.400 -0.206 0.000 2.306 419 D HA 0.310 4.943 4.640 -0.011 0.000 0.282 419 D C -0.670 175.245 176.300 -0.642 0.000 1.195 419 D CA 0.271 54.075 54.000 -0.325 0.000 0.955 419 D CB 0.432 41.208 40.800 -0.040 0.000 0.921 419 D HN 0.030 nan 8.370 nan 0.000 0.269 420 F N -0.982 118.868 119.950 -0.167 0.000 2.599 420 F HA 0.399 4.934 4.527 0.013 0.000 0.311 420 F C -0.841 174.758 175.800 -0.336 0.000 1.076 420 F CA -0.959 56.871 58.000 -0.284 0.000 0.937 420 F CB 1.613 40.252 39.000 -0.602 0.000 1.282 420 F HN -0.010 nan 8.300 nan 0.000 0.460 421 F N 2.751 122.684 119.950 -0.027 0.000 2.361 421 F HA 0.442 4.959 4.527 -0.016 0.000 0.364 421 F C -0.823 174.981 175.800 0.007 0.000 1.120 421 F CA -0.625 57.363 58.000 -0.020 0.000 1.102 421 F CB 0.356 39.383 39.000 0.045 0.000 1.183 421 F HN 0.322 nan 8.300 nan 0.000 0.476 422 Y N 4.084 124.616 120.300 0.387 0.000 2.308 422 Y HA 0.551 5.098 4.550 -0.005 0.000 0.329 422 Y C -0.311 175.768 175.900 0.298 0.000 1.111 422 Y CA -0.856 57.434 58.100 0.316 0.000 1.179 422 Y CB 1.399 39.927 38.460 0.113 0.000 1.201 422 Y HN 0.107 nan 8.280 nan 0.000 0.483 423 V N 1.857 122.022 119.914 0.418 0.000 2.577 423 V HA 0.530 4.643 4.120 -0.011 0.000 0.303 423 V C 0.474 176.401 176.094 -0.280 0.000 1.042 423 V CA -0.272 62.099 62.300 0.118 0.000 0.872 423 V CB 1.166 33.134 31.823 0.243 0.000 0.998 423 V HN 1.032 nan 8.190 nan 0.000 0.423 424 G N 3.122 111.565 108.800 -0.595 0.000 2.179 424 G HA2 0.143 4.096 3.960 -0.011 0.000 0.260 424 G HA3 0.143 4.096 3.960 -0.011 0.000 0.260 424 G C 0.683 175.352 174.900 -0.386 0.000 0.977 424 G CA 0.190 44.649 45.100 -1.068 0.000 0.641 424 G HN 2.170 nan 8.290 nan 0.000 0.533 425 G N -2.145 106.549 108.800 -0.176 0.000 2.343 425 G HA2 0.727 4.681 3.960 -0.011 0.000 0.289 425 G HA3 0.727 4.681 3.960 -0.011 0.000 0.289 425 G C -0.490 174.106 174.900 -0.506 0.000 1.295 425 G CA 1.000 45.991 45.100 -0.181 0.000 0.869 425 G HN 2.305 nan 8.290 nan 0.000 0.522 426 S N -1.413 113.715 115.700 -0.954 0.000 2.643 426 S HA 0.777 5.240 4.470 -0.011 0.000 0.270 426 S C -2.601 171.193 174.600 -1.342 0.000 1.166 426 S CA -0.315 56.885 58.200 -1.667 0.000 0.815 426 S CB 1.776 64.115 63.200 -1.434 0.000 1.139 426 S HN 0.418 nan 8.310 nan 0.000 0.472 427 P HA 0.096 nan 4.420 nan 0.000 0.219 427 P C 0.329 177.426 177.300 -0.338 0.000 1.146 427 P CA 1.213 64.033 63.100 -0.468 0.000 0.808 427 P CB 0.069 31.579 31.700 -0.316 0.000 0.779 428 S N -2.167 113.290 115.700 -0.405 0.000 2.397 428 S HA 0.203 4.666 4.470 -0.011 0.000 0.190 428 S C 0.750 175.161 174.600 -0.315 0.000 1.100 428 S CA -0.418 57.612 58.200 -0.284 0.000 1.150 428 S CB -0.696 62.382 63.200 -0.203 0.000 1.302 428 S HN -0.172 nan 8.310 nan 0.000 0.417 429 T N 2.601 116.968 114.554 -0.311 0.000 2.833 429 T HA -0.063 4.280 4.350 -0.011 0.000 0.269 429 T C 2.195 176.745 174.700 -0.250 0.000 1.054 429 T CA 1.679 63.594 62.100 -0.308 0.000 1.135 429 T CB -0.290 68.428 68.868 -0.250 0.000 0.869 429 T HN 0.780 nan 8.240 nan 0.000 0.466 430 A N 1.806 124.510 122.820 -0.193 0.000 1.940 430 A HA -0.145 4.168 4.320 -0.011 0.000 0.219 430 A C 1.933 179.412 177.584 -0.174 0.000 1.176 430 A CA 1.620 53.562 52.037 -0.157 0.000 0.631 430 A CB -0.414 18.514 19.000 -0.121 0.000 0.814 430 A HN 0.343 nan 8.150 nan 0.000 0.446 431 D N -0.525 119.758 120.400 -0.194 0.000 2.340 431 D HA 0.146 4.780 4.640 -0.011 0.000 0.220 431 D C 0.207 176.358 176.300 -0.248 0.000 1.039 431 D CA 0.088 53.975 54.000 -0.188 0.000 0.866 431 D CB -0.105 40.600 40.800 -0.158 0.000 0.913 431 D HN 0.379 nan 8.370 nan 0.000 0.523 432 L N 3.112 124.131 121.223 -0.341 0.000 2.410 432 L HA 0.140 4.474 4.340 -0.011 0.000 0.273 432 L C -1.887 174.713 176.870 -0.450 0.000 1.144 432 L CA -1.543 52.992 54.840 -0.509 0.000 0.863 432 L CB 0.177 41.745 42.059 -0.818 0.000 1.140 432 L HN -0.240 nan 8.230 nan 0.000 0.463 433 P HA -0.076 nan 4.420 nan 0.000 0.260 433 P C 0.870 177.704 177.300 -0.776 0.000 1.172 433 P CA 0.920 63.640 63.100 -0.634 0.000 0.760 433 P CB 0.663 31.873 31.700 -0.817 0.000 0.773 434 G N 2.197 110.685 108.800 -0.520 0.000 2.212 434 G HA2 -0.289 3.664 3.960 -0.011 0.000 0.266 434 G HA3 -0.289 3.664 3.960 -0.011 0.000 0.266 434 G C 0.485 175.330 174.900 -0.091 0.000 0.978 434 G CA 0.363 45.348 45.100 -0.191 0.000 0.632 434 G HN 0.801 nan 8.290 nan 0.000 0.537 435 S N 1.591 117.198 115.700 -0.155 0.000 2.516 435 S HA 0.479 4.943 4.470 -0.011 0.000 0.282 435 S C -0.080 174.465 174.600 -0.091 0.000 1.286 435 S CA -0.181 57.949 58.200 -0.117 0.000 1.066 435 S CB 1.206 64.294 63.200 -0.186 0.000 0.884 435 S HN 0.276 nan 8.310 nan 0.000 0.491 436 P HA 0.144 nan 4.420 nan 0.000 0.255 436 P C -0.049 177.215 177.300 -0.060 0.000 1.248 436 P CA 0.143 63.210 63.100 -0.056 0.000 0.807 436 P CB -0.140 31.534 31.700 -0.043 0.000 1.150 437 V N -3.107 116.764 119.914 -0.073 0.000 3.001 437 V HA 0.671 4.784 4.120 -0.011 0.000 0.314 437 V C 0.803 176.842 176.094 -0.091 0.000 1.099 437 V CA -0.374 61.883 62.300 -0.071 0.000 0.989 437 V CB 1.680 33.468 31.823 -0.058 0.000 1.040 437 V HN -0.057 nan 8.190 nan 0.000 0.434 438 S N 0.224 115.874 115.700 -0.084 0.000 2.559 438 S HA 0.340 4.803 4.470 -0.011 0.000 0.226 438 S C 0.302 174.846 174.600 -0.093 0.000 1.000 438 S CA -0.401 57.740 58.200 -0.098 0.000 0.948 438 S CB -0.529 62.619 63.200 -0.086 0.000 0.870 438 S HN 0.749 nan 8.310 nan 0.000 0.497 439 N N 2.950 121.603 118.700 -0.077 0.000 2.421 439 N HA 0.382 5.116 4.740 -0.011 0.000 0.285 439 N C -0.801 174.676 175.510 -0.054 0.000 1.027 439 N CA -0.286 52.727 53.050 -0.061 0.000 0.918 439 N CB 1.061 39.516 38.487 -0.053 0.000 1.152 439 N HN 0.426 nan 8.380 nan 0.000 0.485 440 N N 0.522 119.196 118.700 -0.043 0.000 2.340 440 N HA 0.053 4.786 4.740 -0.011 0.000 0.236 440 N C 0.103 175.644 175.510 0.052 0.000 1.296 440 N CA -0.146 52.898 53.050 -0.009 0.000 0.896 440 N CB 0.689 39.194 38.487 0.031 0.000 1.127 440 N HN 0.394 nan 8.380 nan 0.000 0.442 444 C N 0.046 119.626 119.300 0.467 0.000 2.456 444 C HA 0.861 5.314 4.460 -0.011 0.000 0.325 444 C C -0.080 175.305 174.990 0.659 0.000 1.217 444 C CA -0.442 58.881 59.018 0.508 0.000 1.687 444 C CB 0.255 28.156 27.740 0.269 0.000 2.270 444 C HN 0.600 nan 8.230 nan 0.000 0.499 445 L N 3.455 125.097 121.223 0.698 0.000 2.365 445 L HA 0.686 5.019 4.340 -0.011 0.000 0.273 445 L C -0.220 176.969 176.870 0.533 0.000 1.000 445 L CA -0.387 54.787 54.840 0.557 0.000 0.819 445 L CB 1.586 43.822 42.059 0.296 0.000 1.284 445 L HN 0.774 nan 8.230 nan 0.000 0.418 446 K N 1.123 121.757 120.400 0.390 0.000 2.482 446 K HA 0.479 4.792 4.320 -0.011 0.000 0.257 446 K C -0.745 175.923 176.600 0.114 0.000 0.969 446 K CA -0.653 55.741 56.287 0.179 0.000 0.842 446 K CB 1.935 34.368 32.500 -0.110 0.000 1.359 446 K HN 0.418 nan 8.250 nan 0.000 0.441 447 E N -0.280 119.988 120.200 0.113 0.000 2.328 447 E HA -0.138 4.205 4.350 -0.011 0.000 0.233 447 E C -0.435 176.208 176.600 0.072 0.000 1.219 447 E CA 0.671 57.123 56.400 0.088 0.000 0.717 447 E CB -2.166 27.548 29.700 0.024 0.000 1.210 447 E HN 0.466 nan 8.360 nan 0.000 0.381 448 V N 0.763 120.737 119.914 0.100 0.000 2.479 448 V HA 0.146 4.259 4.120 -0.011 0.000 0.281 448 V C 0.801 176.893 176.094 -0.004 0.000 1.031 448 V CA -0.020 62.321 62.300 0.069 0.000 1.038 448 V CB 1.340 33.228 31.823 0.108 0.000 0.981 448 V HN 0.116 nan 8.190 nan 0.000 0.478 449 V N 5.828 125.730 119.914 -0.021 0.000 2.686 449 V HA 0.404 4.517 4.120 -0.011 0.000 0.306 449 V C -1.081 174.986 176.094 -0.045 0.000 1.065 449 V CA -0.885 61.374 62.300 -0.067 0.000 0.894 449 V CB 1.952 33.739 31.823 -0.061 0.000 1.004 449 V HN 0.739 nan 8.190 nan 0.000 0.424 450 Y N 5.453 125.609 120.300 -0.240 0.000 2.341 450 Y HA 0.746 5.288 4.550 -0.013 0.000 0.338 450 Y C -0.195 175.628 175.900 -0.128 0.000 0.965 450 Y CA -0.724 57.266 58.100 -0.183 0.000 1.108 450 Y CB 1.434 39.694 38.460 -0.332 0.000 1.180 450 Y HN 0.725 nan 8.280 nan 0.000 0.458 451 K N 5.304 125.210 120.400 -0.824 0.000 2.469 451 K HA 0.561 4.874 4.320 -0.011 0.000 0.254 451 K C -1.639 174.533 176.600 -0.715 0.000 0.939 451 K CA -0.936 54.978 56.287 -0.623 0.000 0.812 451 K CB 2.406 34.734 32.500 -0.286 0.000 1.301 451 K HN 0.850 nan 8.250 nan 0.000 0.433 452 N N 0.318 118.782 118.700 -0.394 0.000 3.283 452 N HA 0.125 4.858 4.740 -0.011 0.000 0.338 452 N C -0.295 175.156 175.510 -0.099 0.000 1.517 452 N CA -1.018 51.908 53.050 -0.206 0.000 0.733 452 N CB 0.891 39.335 38.487 -0.071 0.000 1.797 452 N HN 0.658 nan 8.380 nan 0.000 0.637 453 N N -0.602 118.069 118.700 -0.049 0.000 2.453 453 N HA -0.085 4.649 4.740 -0.011 0.000 0.183 453 N C -0.247 175.252 175.510 -0.018 0.000 1.041 453 N CA 0.923 53.954 53.050 -0.032 0.000 0.900 453 N CB 0.018 38.494 38.487 -0.019 0.000 0.961 453 N HN 0.413 nan 8.380 nan 0.000 0.443 454 D N -0.490 119.907 120.400 -0.004 0.000 2.454 454 D HA 0.112 4.745 4.640 -0.011 0.000 0.214 454 D C -0.298 176.011 176.300 0.015 0.000 1.088 454 D CA 0.177 54.184 54.000 0.011 0.000 0.855 454 D CB 1.698 42.516 40.800 0.029 0.000 1.025 454 D HN -0.075 nan 8.370 nan 0.000 0.502 455 V N 0.530 120.451 119.914 0.011 0.000 3.048 455 V HA 0.363 4.477 4.120 -0.011 0.000 0.303 455 V C -1.620 174.452 176.094 -0.036 0.000 1.214 455 V CA -0.836 61.473 62.300 0.014 0.000 0.984 455 V CB 3.181 35.050 31.823 0.076 0.000 1.054 455 V HN -0.116 nan 8.190 nan 0.000 0.430 456 R N 5.452 125.920 120.500 -0.053 0.000 2.371 456 R HA 0.605 4.939 4.340 -0.011 0.000 0.312 456 R C -1.703 174.534 176.300 -0.106 0.000 0.980 456 R CA -0.556 55.489 56.100 -0.092 0.000 0.867 456 R CB 1.080 31.327 30.300 -0.089 0.000 1.163 456 R HN 0.710 nan 8.270 nan 0.000 0.492 457 L N 4.755 125.902 121.223 -0.126 0.000 2.272 457 L HA 0.326 4.660 4.340 -0.011 0.000 0.284 457 L C -0.130 176.591 176.870 -0.248 0.000 1.045 457 L CA -0.291 54.400 54.840 -0.248 0.000 0.842 457 L CB 1.554 43.396 42.059 -0.362 0.000 1.224 457 L HN 0.576 nan 8.230 nan 0.000 0.430 458 E N 4.238 124.300 120.200 -0.229 0.000 1.932 458 E HA 0.113 4.457 4.350 -0.011 0.000 0.259 458 E C 0.856 177.322 176.600 -0.223 0.000 1.099 458 E CA -0.197 56.084 56.400 -0.197 0.000 0.970 458 E CB 0.732 30.318 29.700 -0.190 0.000 1.143 458 E HN 0.651 nan 8.360 nan 0.000 0.441 459 L N 0.634 121.733 121.223 -0.207 0.000 2.056 459 L HA -0.194 4.139 4.340 -0.011 0.000 0.207 459 L C 2.188 179.028 176.870 -0.050 0.000 1.078 459 L CA 0.977 55.720 54.840 -0.161 0.000 0.749 459 L CB -0.235 41.738 42.059 -0.144 0.000 0.901 459 L HN 0.363 nan 8.230 nan 0.000 0.433 460 S N -0.556 115.159 115.700 0.026 0.000 2.370 460 S HA -0.225 4.238 4.470 -0.011 0.000 0.226 460 S C 2.052 176.591 174.600 -0.102 0.000 1.033 460 S CA 1.363 59.621 58.200 0.097 0.000 1.011 460 S CB -0.290 63.036 63.200 0.209 0.000 0.852 460 S HN 0.343 nan 8.310 nan 0.000 0.457 461 R N 0.932 121.223 120.500 -0.348 0.000 2.066 461 R HA 0.010 4.344 4.340 -0.011 0.000 0.232 461 R C 2.182 178.223 176.300 -0.432 0.000 1.131 461 R CA 1.107 56.724 56.100 -0.803 0.000 0.955 461 R CB -0.412 29.293 30.300 -0.992 0.000 0.851 461 R HN 0.351 nan 8.270 nan 0.000 0.432 462 L N 0.458 121.508 121.223 -0.288 0.000 2.079 462 L HA -0.161 4.172 4.340 -0.011 0.000 0.210 462 L C 2.714 179.469 176.870 -0.192 0.000 1.081 462 L CA 1.349 56.079 54.840 -0.184 0.000 0.752 462 L CB -0.542 41.446 42.059 -0.117 0.000 0.896 462 L HN 0.336 nan 8.230 nan 0.000 0.433 463 A N 0.111 122.758 122.820 -0.288 0.000 1.898 463 A HA -0.226 4.087 4.320 -0.011 0.000 0.216 463 A C 2.324 179.715 177.584 -0.322 0.000 1.181 463 A CA 1.956 53.691 52.037 -0.504 0.000 0.620 463 A CB -0.307 18.004 19.000 -1.150 0.000 0.819 463 A HN 0.256 nan 8.150 nan 0.000 0.442 464 K N -0.060 120.231 120.400 -0.183 0.000 2.044 464 K HA -0.020 4.293 4.320 -0.011 0.000 0.204 464 K C 2.030 178.608 176.600 -0.036 0.000 1.049 464 K CA 1.755 58.017 56.287 -0.041 0.000 0.945 464 K CB -0.328 32.265 32.500 0.154 0.000 0.724 464 K HN 0.556 nan 8.250 nan 0.000 0.440 465 Q N -0.543 119.213 119.800 -0.074 0.000 2.269 465 Q HA 0.181 4.514 4.340 -0.011 0.000 0.201 465 Q C -0.002 175.965 176.000 -0.056 0.000 0.946 465 Q CA 0.522 56.294 55.803 -0.051 0.000 0.877 465 Q CB 0.323 29.015 28.738 -0.077 0.000 0.963 465 Q HN 0.453 nan 8.270 nan 0.000 0.472 466 G N 1.311 110.063 108.800 -0.079 0.000 2.719 466 G HA2 -0.136 3.817 3.960 -0.011 0.000 0.686 466 G HA3 -0.136 3.817 3.960 -0.011 0.000 0.686 466 G C -1.455 173.424 174.900 -0.036 0.000 1.201 466 G CA -0.317 44.747 45.100 -0.060 0.000 0.768 466 G HN 0.161 nan 8.290 nan 0.000 0.629 467 D N 1.894 122.285 120.400 -0.017 0.000 2.769 467 D HA 0.405 5.038 4.640 -0.011 0.000 0.219 467 D C -1.260 175.042 176.300 0.004 0.000 1.245 467 D CA -0.700 53.308 54.000 0.014 0.000 0.801 467 D CB 1.941 42.787 40.800 0.076 0.000 1.598 467 D HN 0.199 nan 8.370 nan 0.000 0.485 468 P HA -0.050 nan 4.420 nan 0.000 0.219 468 P C 0.173 177.446 177.300 -0.044 0.000 1.146 468 P CA 0.970 64.058 63.100 -0.020 0.000 0.808 468 P CB 0.591 32.281 31.700 -0.018 0.000 0.779 472 I N 3.360 123.841 120.570 -0.149 0.000 2.336 472 I HA 0.284 4.447 4.170 -0.011 0.000 0.292 472 I C 0.112 176.055 176.117 -0.289 0.000 0.991 472 I CA -0.623 60.673 61.300 -0.008 0.000 1.227 472 I CB 0.844 38.889 38.000 0.074 0.000 1.366 472 I HN 0.271 nan 8.210 nan 0.000 0.466 473 H N 4.505 123.460 119.070 -0.191 0.000 2.469 473 H HA 0.652 5.200 4.556 -0.013 0.000 0.342 473 H C -0.095 175.076 175.328 -0.261 0.000 1.115 473 H CA -0.672 55.166 56.048 -0.349 0.000 1.204 473 H CB 2.256 31.550 29.762 -0.779 0.000 1.492 473 H HN 0.789 nan 8.280 nan 0.000 0.499 474 G N 1.767 110.562 108.800 -0.009 0.000 2.731 474 G HA2 0.416 4.369 3.960 -0.011 0.000 0.298 474 G HA3 0.416 4.369 3.960 -0.011 0.000 0.298 474 G C -0.367 174.561 174.900 0.046 0.000 1.424 474 G CA -0.440 44.678 45.100 0.031 0.000 1.029 474 G HN 0.420 nan 8.290 nan 0.000 0.518 475 V N 0.000 119.952 119.914 0.063 0.000 2.409 475 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 475 V CA 0.000 62.332 62.300 0.053 0.000 1.235 475 V CB 0.000 31.856 31.823 0.054 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556