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 1yok_1_A DATA FIRST_RESID 300 DATA SEQUENCE SIPHLILELL KCEPDEPQVQ AKIMAYLQQE QANRSXXXKL STFGLMCKMA DATA SEQUENCE DQTLFSIVEW ARSSIFFREL KVDDQMKLLQ NCWSELLILD HIYRQVVHGK DATA SEQUENCE EGSIFLVTGQ QVDYSIIASQ AGATLNNLMS HAQELVAKLR SLQFDQREFV DATA SEQUENCE CLKFLVLFSL DVKNLENFQL VEGVQEQVNA ALLDYTMCNY PQQTEKFGQL DATA SEQUENCE LLRLPEIRAI SMQAEEYLYY KHLNGDVPYN NLLIEMLHA 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 300 S HA 0.000 nan 4.470 nan 0.000 0.327 300 S C 0.000 174.585 174.600 -0.025 0.000 1.055 300 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 300 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 301 I N 5.203 125.812 120.570 0.065 0.000 2.312 301 I HA 0.323 4.494 4.170 0.001 0.000 0.291 301 I C -1.742 174.473 176.117 0.163 0.000 1.031 301 I CA -2.065 59.352 61.300 0.193 0.000 1.293 301 I CB 0.868 38.983 38.000 0.191 0.000 1.403 301 I HN 0.397 nan 8.210 nan 0.000 0.484 302 P HA -0.103 nan 4.420 nan 0.000 0.274 302 P C 0.519 177.927 177.300 0.180 0.000 1.248 302 P CA 0.373 63.590 63.100 0.194 0.000 0.827 302 P CB 0.349 32.179 31.700 0.216 0.000 0.972 303 H N -0.793 118.297 119.070 0.033 0.000 2.333 303 H HA -0.079 4.477 4.556 0.001 0.000 0.302 303 H C 1.722 177.051 175.328 0.002 0.000 1.075 303 H CA 0.616 56.674 56.048 0.016 0.000 1.348 303 H CB -0.825 28.945 29.762 0.013 0.000 1.393 303 H HN 0.124 nan 8.280 nan 0.000 0.509 304 L N 1.244 122.058 121.223 -0.682 0.000 1.994 304 L HA -0.111 4.230 4.340 0.001 0.000 0.208 304 L C 2.407 179.116 176.870 -0.268 0.000 1.071 304 L CA 1.462 55.982 54.840 -0.533 0.000 0.745 304 L CB -0.704 41.052 42.059 -0.505 0.000 0.892 304 L HN 0.475 nan 8.230 nan 0.000 0.431 305 I N -1.113 119.358 120.570 -0.164 0.000 2.248 305 I HA -0.371 3.800 4.170 0.001 0.000 0.248 305 I C 2.372 178.435 176.117 -0.090 0.000 1.107 305 I CA 1.351 62.578 61.300 -0.121 0.000 1.373 305 I CB -0.433 37.528 38.000 -0.066 0.000 1.055 305 I HN 0.292 nan 8.210 nan 0.000 0.418 306 L N -0.045 121.145 121.223 -0.055 0.000 2.093 306 L HA -0.175 4.166 4.340 0.001 0.000 0.208 306 L C 2.709 179.541 176.870 -0.063 0.000 1.085 306 L CA 1.109 55.932 54.840 -0.028 0.000 0.755 306 L CB -0.583 41.479 42.059 0.004 0.000 0.904 306 L HN 0.223 nan 8.230 nan 0.000 0.435 307 E N 0.510 120.638 120.200 -0.120 0.000 2.017 307 E HA -0.189 4.162 4.350 0.001 0.000 0.193 307 E C 2.330 178.823 176.600 -0.179 0.000 0.997 307 E CA 1.384 57.685 56.400 -0.165 0.000 0.804 307 E CB -0.347 29.201 29.700 -0.252 0.000 0.757 307 E HN 0.443 nan 8.360 nan 0.000 0.448 308 L N 0.443 121.514 121.223 -0.254 0.000 2.042 308 L HA -0.207 4.134 4.340 0.001 0.000 0.210 308 L C 2.640 179.517 176.870 0.012 0.000 1.076 308 L CA 0.632 55.340 54.840 -0.221 0.000 0.749 308 L CB -0.622 41.185 42.059 -0.420 0.000 0.893 308 L HN 0.113 nan 8.230 nan 0.000 0.432 309 L N 0.066 121.281 121.223 -0.013 0.000 2.261 309 L HA -0.192 4.148 4.340 0.001 0.000 0.216 309 L C 2.319 179.232 176.870 0.071 0.000 1.114 309 L CA 1.730 56.595 54.840 0.042 0.000 0.777 309 L CB -0.545 41.521 42.059 0.013 0.000 0.910 309 L HN 0.180 nan 8.230 nan 0.000 0.440 310 K N -2.448 117.978 120.400 0.044 0.000 2.400 310 K HA 0.041 4.361 4.320 0.001 0.000 0.194 310 K C 1.763 178.415 176.600 0.087 0.000 1.033 310 K CA 0.646 56.964 56.287 0.051 0.000 1.021 310 K CB -0.059 32.448 32.500 0.011 0.000 0.808 310 K HN 0.337 nan 8.250 nan 0.000 0.505 311 C N 2.134 121.513 119.300 0.131 0.000 2.562 311 C HA 0.101 4.561 4.460 0.001 0.000 0.266 311 C C 0.544 175.756 174.990 0.369 0.000 1.382 311 C CA -0.282 58.846 59.018 0.185 0.000 1.742 311 C CB -0.808 27.025 27.740 0.155 0.000 1.812 311 C HN 0.297 nan 8.230 nan 0.000 0.559 312 E N 3.030 123.427 120.200 0.329 0.000 2.351 312 E HA 0.131 4.481 4.350 0.001 0.000 0.266 312 E C -1.667 175.076 176.600 0.239 0.000 1.031 312 E CA -0.941 55.641 56.400 0.303 0.000 0.911 312 E CB 0.135 29.959 29.700 0.208 0.000 0.986 312 E HN 0.452 nan 8.360 nan 0.000 0.446 313 P HA -0.041 nan 4.420 nan 0.000 0.272 313 P C -0.050 177.329 177.300 0.131 0.000 1.254 313 P CA -0.271 62.940 63.100 0.183 0.000 0.795 313 P CB 0.666 32.474 31.700 0.180 0.000 1.022 314 D N 0.213 120.677 120.400 0.106 0.000 2.402 314 D HA -0.009 4.632 4.640 0.001 0.000 0.235 314 D C 1.120 177.469 176.300 0.082 0.000 1.226 314 D CA 0.054 54.105 54.000 0.085 0.000 0.918 314 D CB 0.317 41.159 40.800 0.070 0.000 1.043 314 D HN 0.379 nan 8.370 nan 0.000 0.506 315 E N 3.695 123.947 120.200 0.087 0.000 2.049 315 E HA -0.182 4.169 4.350 0.001 0.000 0.198 315 E C -0.943 175.695 176.600 0.064 0.000 1.007 315 E CA 1.280 57.730 56.400 0.084 0.000 0.809 315 E CB -0.159 29.601 29.700 0.099 0.000 0.749 315 E HN 0.371 nan 8.360 nan 0.000 0.450 316 P HA -0.204 nan 4.420 nan 0.000 0.215 316 P C 1.083 178.405 177.300 0.035 0.000 1.153 316 P CA 1.582 64.704 63.100 0.037 0.000 0.853 316 P CB -0.092 31.629 31.700 0.034 0.000 0.788 317 Q N -0.154 119.672 119.800 0.043 0.000 2.124 317 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 317 Q C 1.819 177.843 176.000 0.041 0.000 0.977 317 Q CA 1.521 57.349 55.803 0.040 0.000 0.850 317 Q CB -0.438 28.328 28.738 0.046 0.000 0.901 317 Q HN 0.029 nan 8.270 nan 0.000 0.429 318 V N 1.181 121.125 119.914 0.050 0.000 2.407 318 V HA -0.280 3.840 4.120 0.001 0.000 0.248 318 V C 2.228 178.345 176.094 0.038 0.000 1.055 318 V CA 2.053 64.384 62.300 0.050 0.000 1.049 318 V CB -0.630 31.232 31.823 0.065 0.000 0.662 318 V HN 0.433 nan 8.190 nan 0.000 0.455 319 Q N 0.175 119.995 119.800 0.034 0.000 2.050 319 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 319 Q C 2.472 178.476 176.000 0.007 0.000 0.980 319 Q CA 1.854 57.666 55.803 0.015 0.000 0.840 319 Q CB -0.494 28.247 28.738 0.004 0.000 0.898 319 Q HN 0.652 nan 8.270 nan 0.000 0.424 320 A N 1.336 124.163 122.820 0.010 0.000 1.940 320 A HA -0.251 4.070 4.320 0.001 0.000 0.219 320 A C 2.057 179.651 177.584 0.016 0.000 1.176 320 A CA 1.889 53.931 52.037 0.008 0.000 0.631 320 A CB -0.380 18.627 19.000 0.011 0.000 0.814 320 A HN 0.131 nan 8.150 nan 0.000 0.446 321 K N 0.229 120.643 120.400 0.024 0.000 2.031 321 K HA 0.062 4.383 4.320 0.001 0.000 0.205 321 K C 1.591 178.217 176.600 0.043 0.000 1.049 321 K CA 1.566 57.871 56.287 0.030 0.000 0.939 321 K CB -0.568 31.947 32.500 0.026 0.000 0.717 321 K HN 0.460 nan 8.250 nan 0.000 0.438 322 I N 0.257 120.848 120.570 0.035 0.000 2.315 322 I HA -0.213 3.958 4.170 0.001 0.000 0.248 322 I C 2.256 178.416 176.117 0.072 0.000 1.117 322 I CA 0.961 62.293 61.300 0.054 0.000 1.404 322 I CB -0.178 37.840 38.000 0.031 0.000 1.071 322 I HN 0.258 nan 8.210 nan 0.000 0.419 323 M N 1.135 120.752 119.600 0.028 0.000 2.067 323 M HA -0.142 4.339 4.480 0.001 0.000 0.260 323 M C 2.344 178.647 176.300 0.004 0.000 1.069 323 M CA 2.240 57.541 55.300 0.001 0.000 1.117 323 M CB -0.607 31.982 32.600 -0.018 0.000 1.334 323 M HN 0.197 nan 8.290 nan 0.000 0.407 324 A N -0.876 121.956 122.820 0.019 0.000 1.917 324 A HA -0.257 4.064 4.320 0.001 0.000 0.219 324 A C 2.200 179.801 177.584 0.029 0.000 1.182 324 A CA 2.165 54.213 52.037 0.017 0.000 0.633 324 A CB -1.586 17.430 19.000 0.027 0.000 0.819 324 A HN 0.752 nan 8.150 nan 0.000 0.448 325 Y N 0.613 120.879 120.300 -0.055 0.000 2.145 325 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 325 Y C 1.881 177.741 175.900 -0.067 0.000 1.145 325 Y CA 1.831 59.889 58.100 -0.070 0.000 1.148 325 Y CB -0.457 37.940 38.460 -0.105 0.000 0.981 325 Y HN 0.209 nan 8.280 nan 0.000 0.507 326 L N 0.167 121.244 121.223 -0.243 0.000 2.079 326 L HA -0.289 4.052 4.340 0.001 0.000 0.210 326 L C 2.562 179.261 176.870 -0.284 0.000 1.081 326 L CA 1.831 56.472 54.840 -0.331 0.000 0.752 326 L CB -0.663 41.328 42.059 -0.114 0.000 0.896 326 L HN 0.343 nan 8.230 nan 0.000 0.433 327 Q N -0.761 118.930 119.800 -0.180 0.000 2.020 327 Q HA -0.238 4.103 4.340 0.001 0.000 0.198 327 Q C 2.251 178.162 176.000 -0.149 0.000 0.974 327 Q CA 1.283 57.007 55.803 -0.133 0.000 0.829 327 Q CB -0.157 28.533 28.738 -0.080 0.000 0.894 327 Q HN 0.299 nan 8.270 nan 0.000 0.433 328 Q N 1.289 121.003 119.800 -0.143 0.000 2.112 328 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 328 Q C 1.850 177.748 176.000 -0.170 0.000 0.987 328 Q CA 1.668 57.401 55.803 -0.116 0.000 0.858 328 Q CB -0.201 28.501 28.738 -0.060 0.000 0.905 328 Q HN 0.253 nan 8.270 nan 0.000 0.420 329 E N -0.015 119.984 120.200 -0.335 0.000 2.038 329 E HA -0.156 4.195 4.350 0.001 0.000 0.195 329 E C 0.061 176.541 176.600 -0.200 0.000 1.000 329 E CA 0.714 56.905 56.400 -0.348 0.000 0.803 329 E CB -0.076 29.221 29.700 -0.672 0.000 0.750 329 E HN 0.418 nan 8.360 nan 0.000 0.448 330 Q N -0.163 119.523 119.800 -0.190 0.000 2.318 330 Q HA 0.111 4.452 4.340 0.001 0.000 0.270 330 Q C -0.719 175.230 176.000 -0.086 0.000 1.237 330 Q CA 0.636 56.367 55.803 -0.119 0.000 0.937 330 Q CB 0.235 28.908 28.738 -0.107 0.000 1.375 330 Q HN 0.290 nan 8.270 nan 0.000 0.452 331 A N 4.349 127.128 122.820 -0.067 0.000 2.089 331 A HA 0.132 4.453 4.320 0.001 0.000 0.232 331 A C -0.152 177.410 177.584 -0.036 0.000 2.448 331 A CA -0.426 51.582 52.037 -0.048 0.000 1.981 331 A CB -0.477 18.495 19.000 -0.047 0.000 0.555 331 A HN 0.743 nan 8.150 nan 0.000 0.915 332 N N -0.260 118.420 118.700 -0.033 0.000 2.405 332 N HA 0.057 4.797 4.740 0.001 0.000 0.221 332 N C -0.641 174.855 175.510 -0.023 0.000 1.386 332 N CA -0.272 52.763 53.050 -0.025 0.000 1.332 332 N CB -0.106 38.369 38.487 -0.021 0.000 1.256 332 N HN 0.413 nan 8.380 nan 0.000 0.587 333 R N 0.542 121.027 120.500 -0.025 0.000 2.695 333 R HA 0.322 4.663 4.340 0.001 0.000 0.288 333 R C -0.908 175.379 176.300 -0.021 0.000 1.344 333 R CA -0.288 55.799 56.100 -0.022 0.000 1.005 333 R CB 1.631 31.917 30.300 -0.023 0.000 1.233 333 R HN 0.161 nan 8.270 nan 0.000 0.442 339 L N 0.067 121.289 121.223 -0.002 0.000 2.483 339 L HA 0.299 4.640 4.340 0.001 0.000 0.275 339 L C 0.472 177.352 176.870 0.016 0.000 1.220 339 L CA -0.154 54.692 54.840 0.011 0.000 0.833 339 L CB 0.664 42.725 42.059 0.002 0.000 1.102 339 L HN 0.774 nan 8.230 nan 0.000 0.490 340 S N 1.353 117.077 115.700 0.042 0.000 2.694 340 S HA 0.298 4.768 4.470 0.001 0.000 0.278 340 S C 1.031 175.665 174.600 0.057 0.000 1.152 340 S CA -0.047 58.185 58.200 0.053 0.000 1.010 340 S CB 1.153 64.402 63.200 0.082 0.000 1.104 340 S HN 0.754 nan 8.310 nan 0.000 0.547 341 T N 0.684 115.279 114.554 0.069 0.000 2.652 341 T HA -0.080 4.271 4.350 0.001 0.000 0.267 341 T C 1.335 176.083 174.700 0.081 0.000 1.039 341 T CA 1.891 64.026 62.100 0.060 0.000 1.153 341 T CB -0.720 68.187 68.868 0.064 0.000 0.863 341 T HN 0.525 nan 8.240 nan 0.000 0.428 342 F N 1.950 121.908 119.950 0.014 0.000 2.065 342 F HA -0.067 4.460 4.527 0.001 0.000 0.298 342 F C 2.467 178.282 175.800 0.025 0.000 1.112 342 F CA 1.546 59.563 58.000 0.029 0.000 1.212 342 F CB -1.004 38.015 39.000 0.031 0.000 0.975 342 F HN 0.194 nan 8.300 nan 0.000 0.476 343 G N 0.223 109.042 108.800 0.032 0.000 2.475 343 G HA2 -0.309 3.652 3.960 0.001 0.000 0.220 343 G HA3 -0.309 3.652 3.960 0.001 0.000 0.220 343 G C 1.624 176.460 174.900 -0.107 0.000 1.125 343 G CA 1.130 46.202 45.100 -0.047 0.000 0.755 343 G HN 0.472 nan 8.290 nan 0.000 0.565 344 L N -0.117 121.058 121.223 -0.080 0.000 2.072 344 L HA 0.130 4.471 4.340 0.001 0.000 0.205 344 L C 2.703 179.513 176.870 -0.100 0.000 1.079 344 L CA 1.268 56.064 54.840 -0.073 0.000 0.752 344 L CB -0.211 41.819 42.059 -0.049 0.000 0.906 344 L HN 0.053 nan 8.230 nan 0.000 0.436 345 M N -1.249 118.263 119.600 -0.146 0.000 2.159 345 M HA -0.233 4.247 4.480 0.001 0.000 0.263 345 M C 2.474 178.661 176.300 -0.188 0.000 1.063 345 M CA 1.381 56.590 55.300 -0.152 0.000 1.110 345 M CB -1.908 30.594 32.600 -0.163 0.000 1.374 345 M HN 0.394 nan 8.290 nan 0.000 0.411 346 C N 0.710 119.821 119.300 -0.316 0.000 2.413 346 C HA -0.177 4.284 4.460 0.001 0.000 0.277 346 C C 2.739 177.672 174.990 -0.096 0.000 1.228 346 C CA 0.898 59.768 59.018 -0.247 0.000 1.731 346 C CB -0.864 26.697 27.740 -0.297 0.000 2.042 346 C HN 0.543 nan 8.230 nan 0.000 0.468 347 K N 0.104 120.467 120.400 -0.063 0.000 2.074 347 K HA -0.249 4.072 4.320 0.001 0.000 0.209 347 K C 2.056 178.684 176.600 0.047 0.000 1.048 347 K CA 1.719 58.022 56.287 0.026 0.000 0.926 347 K CB -0.378 32.146 32.500 0.040 0.000 0.713 347 K HN 0.577 nan 8.250 nan 0.000 0.444 348 M N 0.303 119.910 119.600 0.010 0.000 2.200 348 M HA -0.108 4.372 4.480 0.001 0.000 0.265 348 M C 2.131 178.441 176.300 0.018 0.000 1.066 348 M CA 1.309 56.620 55.300 0.019 0.000 1.127 348 M CB -0.025 32.573 32.600 -0.003 0.000 1.379 348 M HN 0.175 nan 8.290 nan 0.000 0.420 349 A N 0.951 123.775 122.820 0.007 0.000 1.873 349 A HA -0.205 4.116 4.320 0.001 0.000 0.215 349 A C 1.554 179.181 177.584 0.071 0.000 1.186 349 A CA 2.018 54.078 52.037 0.038 0.000 0.616 349 A CB -0.974 18.042 19.000 0.027 0.000 0.823 349 A HN 0.727 nan 8.150 nan 0.000 0.442 350 D N -1.233 119.201 120.400 0.056 0.000 2.348 350 D HA -0.111 4.529 4.640 0.001 0.000 0.216 350 D C 1.595 177.969 176.300 0.122 0.000 0.970 350 D CA 0.777 54.842 54.000 0.108 0.000 0.889 350 D CB -0.304 40.554 40.800 0.097 0.000 0.912 350 D HN 0.341 nan 8.370 nan 0.000 0.524 351 Q N -0.122 119.658 119.800 -0.034 0.000 2.187 351 Q HA 0.014 4.355 4.340 0.001 0.000 0.199 351 Q C 1.833 177.846 176.000 0.022 0.000 0.957 351 Q CA 1.120 56.817 55.803 -0.176 0.000 0.857 351 Q CB -0.351 28.268 28.738 -0.199 0.000 0.929 351 Q HN 0.372 nan 8.270 nan 0.000 0.453 352 T N 1.624 116.220 114.554 0.069 0.000 2.915 352 T HA -0.034 4.316 4.350 0.001 0.000 0.269 352 T C 1.871 176.655 174.700 0.141 0.000 1.071 352 T CA 0.457 62.616 62.100 0.097 0.000 1.132 352 T CB -0.019 68.906 68.868 0.095 0.000 0.878 352 T HN 0.157 nan 8.240 nan 0.000 0.479 353 L N -0.412 120.923 121.223 0.188 0.000 2.068 353 L HA 0.040 4.381 4.340 0.001 0.000 0.204 353 L C 2.047 179.036 176.870 0.199 0.000 1.076 353 L CA 1.192 56.148 54.840 0.194 0.000 0.753 353 L CB -0.252 41.915 42.059 0.180 0.000 0.910 353 L HN 0.160 nan 8.230 nan 0.000 0.439 354 F N -0.365 119.573 119.950 -0.020 0.000 2.091 354 F HA -0.301 4.227 4.527 0.001 0.000 0.299 354 F C 3.061 178.868 175.800 0.012 0.000 1.103 354 F CA 1.733 59.717 58.000 -0.028 0.000 1.228 354 F CB -1.138 37.818 39.000 -0.074 0.000 0.984 354 F HN 0.161 nan 8.300 nan 0.000 0.477 355 S N 0.223 116.061 115.700 0.230 0.000 2.370 355 S HA -0.201 4.270 4.470 0.001 0.000 0.226 355 S C 2.171 176.875 174.600 0.173 0.000 1.033 355 S CA 1.511 59.809 58.200 0.164 0.000 1.011 355 S CB -0.565 62.708 63.200 0.120 0.000 0.852 355 S HN 0.358 nan 8.310 nan 0.000 0.457 356 I N 0.883 121.545 120.570 0.154 0.000 2.252 356 I HA -0.106 4.065 4.170 0.001 0.000 0.245 356 I C 2.303 178.553 176.117 0.222 0.000 1.102 356 I CA 0.922 62.324 61.300 0.171 0.000 1.385 356 I CB -0.257 37.800 38.000 0.095 0.000 1.064 356 I HN 0.213 nan 8.210 nan 0.000 0.414 357 V N 0.520 120.503 119.914 0.114 0.000 2.407 357 V HA -0.247 3.874 4.120 0.001 0.000 0.248 357 V C 2.421 178.548 176.094 0.054 0.000 1.055 357 V CA 1.632 63.957 62.300 0.042 0.000 1.049 357 V CB -0.595 31.208 31.823 -0.033 0.000 0.662 357 V HN 0.396 nan 8.190 nan 0.000 0.455 358 E N -1.112 119.146 120.200 0.097 0.000 2.152 358 E HA -0.225 4.126 4.350 0.001 0.000 0.192 358 E C 1.772 178.430 176.600 0.096 0.000 0.983 358 E CA 1.229 57.682 56.400 0.089 0.000 0.818 358 E CB -0.315 29.450 29.700 0.108 0.000 0.758 358 E HN 0.853 nan 8.360 nan 0.000 0.467 359 W N 1.695 122.984 121.300 -0.017 0.000 2.358 359 W HA -0.129 4.532 4.660 0.001 0.000 0.303 359 W C 2.194 178.667 176.519 -0.078 0.000 1.208 359 W CA 2.300 59.628 57.345 -0.029 0.000 1.274 359 W CB -0.279 29.159 29.460 -0.037 0.000 1.138 359 W HN 0.018 nan 8.180 nan 0.000 0.515 360 A N 1.097 123.658 122.820 -0.432 0.000 1.897 360 A HA -0.109 4.212 4.320 0.001 0.000 0.215 360 A C 2.206 179.587 177.584 -0.338 0.000 1.181 360 A CA 1.496 52.977 52.037 -0.925 0.000 0.620 360 A CB -1.003 17.418 19.000 -0.965 0.000 0.821 360 A HN 0.386 nan 8.150 nan 0.000 0.443 361 R N 0.927 121.399 120.500 -0.047 0.000 2.105 361 R HA -0.114 4.227 4.340 0.001 0.000 0.239 361 R C 0.659 176.994 176.300 0.058 0.000 1.135 361 R CA 1.919 58.101 56.100 0.137 0.000 0.967 361 R CB -0.280 30.065 30.300 0.076 0.000 0.861 361 R HN 0.534 nan 8.270 nan 0.000 0.442 362 S N -0.122 115.555 115.700 -0.039 0.000 2.383 362 S HA 0.263 4.734 4.470 0.001 0.000 0.227 362 S C -0.508 174.026 174.600 -0.109 0.000 1.261 362 S CA -0.719 57.457 58.200 -0.041 0.000 1.262 362 S CB 0.761 63.950 63.200 -0.018 0.000 0.992 362 S HN 0.157 nan 8.310 nan 0.000 0.491 363 S N 1.480 117.099 115.700 -0.134 0.000 2.513 363 S HA 0.574 5.045 4.470 0.001 0.000 0.299 363 S C -0.110 174.470 174.600 -0.033 0.000 1.087 363 S CA -0.981 57.110 58.200 -0.181 0.000 1.012 363 S CB 1.064 63.949 63.200 -0.526 0.000 1.044 363 S HN 0.703 nan 8.310 nan 0.000 0.485 364 I N 5.807 126.297 120.570 -0.134 0.000 2.906 364 I HA 0.011 4.182 4.170 0.001 0.000 0.302 364 I C 0.249 176.218 176.117 -0.248 0.000 1.220 364 I CA 1.206 62.271 61.300 -0.391 0.000 1.441 364 I CB -0.473 37.047 38.000 -0.800 0.000 1.336 364 I HN 1.080 nan 8.210 nan 0.000 0.565 365 F N 3.529 123.542 119.950 0.106 0.000 2.531 365 F HA -0.434 4.094 4.527 0.001 0.000 0.698 365 F C 1.257 177.230 175.800 0.289 0.000 0.488 365 F CA 1.187 59.268 58.000 0.134 0.000 0.830 365 F CB -1.752 37.261 39.000 0.021 0.000 1.678 365 F HN 0.471 nan 8.300 nan 0.000 0.267 366 F N 2.773 123.014 119.950 0.485 0.000 2.126 366 F HA -0.170 4.357 4.527 0.001 0.000 0.299 366 F C 2.631 178.492 175.800 0.103 0.000 1.096 366 F CA 2.375 60.536 58.000 0.269 0.000 1.255 366 F CB -0.456 38.541 39.000 -0.006 0.000 0.997 366 F HN 0.065 nan 8.300 nan 0.000 0.479 367 R N 0.296 120.881 120.500 0.141 0.000 2.226 367 R HA -0.213 4.128 4.340 0.001 0.000 0.246 367 R C 1.178 177.456 176.300 -0.037 0.000 1.161 367 R CA 2.089 58.202 56.100 0.021 0.000 0.997 367 R CB -1.109 29.212 30.300 0.034 0.000 0.870 367 R HN 0.338 nan 8.270 nan 0.000 0.465 368 E N 0.617 120.815 120.200 -0.003 0.000 2.437 368 E HA 0.200 4.551 4.350 0.001 0.000 0.189 368 E C -0.307 176.254 176.600 -0.066 0.000 1.054 368 E CA -0.174 56.218 56.400 -0.012 0.000 0.874 368 E CB 0.319 30.048 29.700 0.049 0.000 1.011 368 E HN 0.257 nan 8.360 nan 0.000 0.474 369 L N 1.354 122.471 121.223 -0.176 0.000 2.343 369 L HA 0.283 4.624 4.340 0.001 0.000 0.275 369 L C 0.339 177.093 176.870 -0.192 0.000 1.056 369 L CA -0.738 53.978 54.840 -0.206 0.000 0.804 369 L CB 1.172 43.014 42.059 -0.363 0.000 1.203 369 L HN -0.108 nan 8.230 nan 0.000 0.440 370 K N 1.043 121.369 120.400 -0.122 0.000 2.414 370 K HA 0.030 4.350 4.320 0.001 0.000 0.272 370 K C 0.976 177.503 176.600 -0.120 0.000 0.993 370 K CA -0.356 55.875 56.287 -0.093 0.000 0.964 370 K CB 1.023 33.490 32.500 -0.054 0.000 0.925 370 K HN 0.359 nan 8.250 nan 0.000 0.487 371 V N 2.435 122.292 119.914 -0.094 0.000 2.546 371 V HA -0.278 3.843 4.120 0.001 0.000 0.254 371 V C 1.517 177.573 176.094 -0.063 0.000 1.076 371 V CA 1.868 64.117 62.300 -0.085 0.000 1.087 371 V CB -0.529 31.262 31.823 -0.053 0.000 0.674 371 V HN 0.760 nan 8.190 nan 0.000 0.470 372 D N -0.150 120.221 120.400 -0.048 0.000 2.144 372 D HA -0.148 4.493 4.640 0.001 0.000 0.200 372 D C 1.791 178.077 176.300 -0.023 0.000 0.978 372 D CA 1.394 55.379 54.000 -0.026 0.000 0.833 372 D CB -0.162 40.629 40.800 -0.015 0.000 0.961 372 D HN 0.448 nan 8.370 nan 0.000 0.470 373 D N 1.089 121.460 120.400 -0.048 0.000 2.103 373 D HA -0.099 4.542 4.640 0.001 0.000 0.199 373 D C 2.223 178.488 176.300 -0.059 0.000 0.978 373 D CA 0.655 54.630 54.000 -0.043 0.000 0.829 373 D CB -0.288 40.474 40.800 -0.064 0.000 0.981 373 D HN 0.291 nan 8.370 nan 0.000 0.464 374 Q N -0.072 119.626 119.800 -0.169 0.000 2.133 374 Q HA -0.177 4.164 4.340 0.001 0.000 0.208 374 Q C 2.292 178.382 176.000 0.149 0.000 0.991 374 Q CA 1.253 56.975 55.803 -0.136 0.000 0.867 374 Q CB -0.194 28.371 28.738 -0.288 0.000 0.911 374 Q HN 0.351 nan 8.270 nan 0.000 0.417 375 M N 0.270 119.901 119.600 0.051 0.000 2.099 375 M HA -0.160 4.321 4.480 0.001 0.000 0.262 375 M C 2.036 178.373 176.300 0.060 0.000 1.067 375 M CA 1.442 56.772 55.300 0.050 0.000 1.124 375 M CB -0.067 32.539 32.600 0.010 0.000 1.353 375 M HN 0.053 nan 8.290 nan 0.000 0.410 376 K N 0.337 120.768 120.400 0.052 0.000 2.063 376 K HA -0.127 4.194 4.320 0.001 0.000 0.208 376 K C 1.892 178.537 176.600 0.076 0.000 1.048 376 K CA 1.187 57.511 56.287 0.061 0.000 0.928 376 K CB -0.320 32.215 32.500 0.057 0.000 0.713 376 K HN 0.360 nan 8.250 nan 0.000 0.442 377 L N 0.752 122.025 121.223 0.084 0.000 2.027 377 L HA -0.175 4.165 4.340 0.001 0.000 0.206 377 L C 2.427 179.326 176.870 0.048 0.000 1.074 377 L CA 1.166 56.043 54.840 0.061 0.000 0.745 377 L CB -0.474 41.631 42.059 0.078 0.000 0.898 377 L HN 0.188 nan 8.230 nan 0.000 0.433 378 L N -0.734 120.536 121.223 0.079 0.000 2.093 378 L HA -0.209 4.132 4.340 0.001 0.000 0.208 378 L C 2.563 179.531 176.870 0.164 0.000 1.085 378 L CA 1.008 55.889 54.840 0.068 0.000 0.755 378 L CB -0.348 41.742 42.059 0.050 0.000 0.904 378 L HN 0.320 nan 8.230 nan 0.000 0.435 379 Q N -0.201 119.681 119.800 0.137 0.000 2.291 379 Q HA -0.196 4.145 4.340 0.001 0.000 0.205 379 Q C 1.973 178.149 176.000 0.293 0.000 0.970 379 Q CA 1.122 57.036 55.803 0.185 0.000 0.876 379 Q CB 0.031 28.822 28.738 0.088 0.000 0.935 379 Q HN 0.439 nan 8.270 nan 0.000 0.455 380 N N -0.764 118.043 118.700 0.177 0.000 2.395 380 N HA -0.068 4.673 4.740 0.001 0.000 0.175 380 N C 1.060 176.601 175.510 0.051 0.000 1.029 380 N CA 1.240 54.361 53.050 0.117 0.000 0.897 380 N CB 0.379 38.910 38.487 0.074 0.000 0.991 380 N HN 0.429 nan 8.380 nan 0.000 0.441 381 C N 0.019 119.343 119.300 0.040 0.000 3.386 381 C HA 0.418 4.878 4.460 0.001 0.000 0.279 381 C C 2.399 177.331 174.990 -0.096 0.000 1.508 381 C CA -1.025 57.955 59.018 -0.063 0.000 1.801 381 C CB -1.811 25.888 27.740 -0.067 0.000 2.798 381 C HN 0.540 nan 8.230 nan 0.000 0.605 382 W N 3.290 124.565 121.300 -0.042 0.000 2.333 382 W HA -0.152 4.509 4.660 0.001 0.000 0.316 382 W C 2.078 178.582 176.519 -0.024 0.000 1.215 382 W CA 2.098 59.419 57.345 -0.040 0.000 1.278 382 W CB -1.862 27.575 29.460 -0.038 0.000 1.154 382 W HN 0.540 nan 8.180 nan 0.000 0.486 383 S N 1.824 116.655 115.700 -1.448 0.000 2.399 383 S HA -0.302 4.168 4.470 0.001 0.000 0.231 383 S C 1.766 176.064 174.600 -0.504 0.000 1.022 383 S CA 1.748 59.219 58.200 -1.215 0.000 0.983 383 S CB -0.958 61.348 63.200 -1.490 0.000 0.803 383 S HN 0.638 nan 8.310 nan 0.000 0.480 384 E N 1.058 121.030 120.200 -0.380 0.000 2.216 384 E HA 0.010 4.360 4.350 0.001 0.000 0.192 384 E C 2.168 178.687 176.600 -0.134 0.000 0.988 384 E CA 0.591 56.870 56.400 -0.203 0.000 0.834 384 E CB -0.505 29.101 29.700 -0.157 0.000 0.772 384 E HN 0.512 nan 8.360 nan 0.000 0.479 385 L N 0.800 121.942 121.223 -0.134 0.000 2.056 385 L HA -0.120 4.221 4.340 0.001 0.000 0.207 385 L C 2.649 179.488 176.870 -0.051 0.000 1.078 385 L CA 0.899 55.675 54.840 -0.107 0.000 0.749 385 L CB -0.283 41.717 42.059 -0.099 0.000 0.901 385 L HN 0.213 nan 8.230 nan 0.000 0.433 386 L N -0.745 120.459 121.223 -0.032 0.000 2.046 386 L HA -0.262 4.078 4.340 0.001 0.000 0.208 386 L C 2.558 179.459 176.870 0.051 0.000 1.077 386 L CA 0.991 55.847 54.840 0.026 0.000 0.747 386 L CB -0.510 41.571 42.059 0.038 0.000 0.896 386 L HN 0.257 nan 8.230 nan 0.000 0.432 387 I N -0.265 120.308 120.570 0.004 0.000 2.179 387 I HA -0.264 3.907 4.170 0.001 0.000 0.242 387 I C 2.519 178.708 176.117 0.121 0.000 1.088 387 I CA 1.358 62.690 61.300 0.054 0.000 1.357 387 I CB -0.887 37.109 38.000 -0.007 0.000 1.051 387 I HN 0.252 nan 8.210 nan 0.000 0.409 388 L N 0.924 122.200 121.223 0.088 0.000 2.083 388 L HA -0.210 4.131 4.340 0.001 0.000 0.209 388 L C 2.205 179.251 176.870 0.294 0.000 1.083 388 L CA 1.906 56.846 54.840 0.166 0.000 0.752 388 L CB -0.935 41.182 42.059 0.095 0.000 0.899 388 L HN 0.244 nan 8.230 nan 0.000 0.433 389 D N -1.490 119.045 120.400 0.225 0.000 2.092 389 D HA -0.306 4.335 4.640 0.001 0.000 0.193 389 D C 2.022 178.445 176.300 0.204 0.000 0.994 389 D CA 1.656 55.799 54.000 0.238 0.000 0.828 389 D CB 0.092 40.975 40.800 0.138 0.000 0.963 389 D HN 0.634 nan 8.370 nan 0.000 0.450 390 H N 0.413 119.547 119.070 0.108 0.000 2.387 390 H HA -0.085 4.472 4.556 0.001 0.000 0.299 390 H C 2.125 177.505 175.328 0.087 0.000 1.090 390 H CA 1.390 57.494 56.048 0.094 0.000 1.332 390 H CB -0.134 29.672 29.762 0.074 0.000 1.386 390 H HN 0.096 nan 8.280 nan 0.000 0.516 391 I N 0.007 120.603 120.570 0.043 0.000 2.202 391 I HA -0.256 3.914 4.170 0.001 0.000 0.242 391 I C 2.071 178.181 176.117 -0.012 0.000 1.091 391 I CA 1.278 62.569 61.300 -0.016 0.000 1.368 391 I CB -1.404 36.650 38.000 0.090 0.000 1.058 391 I HN 0.366 nan 8.210 nan 0.000 0.410 392 Y N 2.048 122.314 120.300 -0.057 0.000 2.274 392 Y HA -0.218 4.333 4.550 0.001 0.000 0.290 392 Y C 2.839 178.563 175.900 -0.293 0.000 1.145 392 Y CA 1.722 59.705 58.100 -0.196 0.000 1.203 392 Y CB -0.430 37.632 38.460 -0.663 0.000 0.984 392 Y HN 0.051 nan 8.280 nan 0.000 0.533 393 R N -0.309 120.021 120.500 -0.284 0.000 2.092 393 R HA -0.153 4.188 4.340 0.001 0.000 0.231 393 R C 2.096 178.186 176.300 -0.349 0.000 1.119 393 R CA 1.559 57.487 56.100 -0.287 0.000 0.970 393 R CB -0.035 30.249 30.300 -0.027 0.000 0.864 393 R HN 0.276 nan 8.270 nan 0.000 0.440 394 Q N -0.151 119.463 119.800 -0.310 0.000 2.119 394 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 394 Q C 2.203 178.048 176.000 -0.258 0.000 0.972 394 Q CA 1.277 56.934 55.803 -0.244 0.000 0.847 394 Q CB -0.239 28.363 28.738 -0.227 0.000 0.903 394 Q HN 0.255 nan 8.270 nan 0.000 0.433 395 V N 0.245 119.986 119.914 -0.288 0.000 2.270 395 V HA -0.179 3.942 4.120 0.001 0.000 0.245 395 V C 2.450 178.299 176.094 -0.407 0.000 1.043 395 V CA 1.375 63.519 62.300 -0.258 0.000 1.014 395 V CB -0.669 31.075 31.823 -0.133 0.000 0.645 395 V HN 0.080 nan 8.190 nan 0.000 0.447 396 V N -0.334 119.156 119.914 -0.706 0.000 2.358 396 V HA -0.198 3.923 4.120 0.001 0.000 0.246 396 V C 2.197 177.735 176.094 -0.926 0.000 1.047 396 V CA 2.065 63.827 62.300 -0.897 0.000 1.035 396 V CB -0.685 30.347 31.823 -1.318 0.000 0.658 396 V HN 0.650 nan 8.190 nan 0.000 0.452 397 H N -0.939 117.771 119.070 -0.600 0.000 2.594 397 H HA 0.291 4.848 4.556 0.001 0.000 0.274 397 H C 1.526 176.589 175.328 -0.442 0.000 0.982 397 H CA 0.509 56.136 56.048 -0.702 0.000 1.228 397 H CB -0.352 28.441 29.762 -1.614 0.000 1.447 397 H HN 0.452 nan 8.280 nan 0.000 0.485 398 G N 1.054 109.716 108.800 -0.230 0.000 2.855 398 G HA2 0.271 4.231 3.960 0.001 0.000 0.248 398 G HA3 0.271 4.231 3.960 0.001 0.000 0.248 398 G C 0.600 175.481 174.900 -0.031 0.000 1.243 398 G CA 1.087 46.163 45.100 -0.040 0.000 0.881 398 G HN 0.612 nan 8.290 nan 0.000 0.598 399 K N -0.501 119.907 120.400 0.014 0.000 2.089 399 K HA 0.696 5.017 4.320 0.001 0.000 0.312 399 K C -0.463 176.138 176.600 0.001 0.000 0.959 399 K CA 0.073 56.363 56.287 0.005 0.000 0.693 399 K CB 0.086 32.604 32.500 0.030 0.000 3.498 399 K HN 0.594 nan 8.250 nan 0.000 1.230 400 E N -0.355 119.853 120.200 0.013 0.000 2.199 400 E HA 0.518 4.869 4.350 0.001 0.000 0.265 400 E C 0.140 176.754 176.600 0.023 0.000 0.882 400 E CA -0.014 56.387 56.400 0.002 0.000 0.759 400 E CB 1.592 31.291 29.700 -0.002 0.000 1.148 400 E HN 1.228 nan 8.360 nan 0.000 0.412 401 G N 2.718 111.524 108.800 0.010 0.000 2.366 401 G HA2 -0.206 3.755 3.960 0.001 0.000 0.299 401 G HA3 -0.206 3.755 3.960 0.001 0.000 0.299 401 G C -0.226 174.754 174.900 0.133 0.000 1.020 401 G CA 0.823 45.964 45.100 0.068 0.000 1.026 401 G HN 0.918 nan 8.290 nan 0.000 0.512 402 S N -1.409 114.367 115.700 0.127 0.000 2.590 402 S HA 0.605 5.076 4.470 0.001 0.000 0.286 402 S C -0.605 174.084 174.600 0.149 0.000 1.147 402 S CA -1.025 57.256 58.200 0.135 0.000 0.963 402 S CB 1.262 64.523 63.200 0.102 0.000 1.124 402 S HN 0.715 nan 8.310 nan 0.000 0.458 403 I N 3.326 123.997 120.570 0.168 0.000 2.342 403 I HA 0.371 4.542 4.170 0.001 0.000 0.291 403 I C -0.477 175.753 176.117 0.188 0.000 1.010 403 I CA -0.577 60.838 61.300 0.193 0.000 1.308 403 I CB 0.807 38.937 38.000 0.216 0.000 1.400 403 I HN 0.726 nan 8.210 nan 0.000 0.488 404 F N 7.562 127.539 119.950 0.046 0.000 2.390 404 F HA 0.419 4.947 4.527 0.001 0.000 0.361 404 F C 0.018 175.847 175.800 0.049 0.000 1.124 404 F CA -0.430 57.584 58.000 0.025 0.000 1.149 404 F CB 0.394 39.397 39.000 0.005 0.000 1.160 404 F HN 0.251 nan 8.300 nan 0.000 0.501 405 L N 6.083 127.204 121.223 -0.171 0.000 2.475 405 L HA 0.135 4.476 4.340 0.001 0.000 0.253 405 L C 1.424 178.256 176.870 -0.062 0.000 1.198 405 L CA -0.421 54.384 54.840 -0.059 0.000 0.814 405 L CB 0.547 42.538 42.059 -0.112 0.000 1.134 405 L HN 0.511 nan 8.230 nan 0.000 0.478 406 V N 0.609 120.551 119.914 0.046 0.000 2.626 406 V HA -0.207 3.914 4.120 0.001 0.000 0.252 406 V C 2.239 178.332 176.094 -0.002 0.000 1.067 406 V CA 2.318 64.663 62.300 0.074 0.000 1.081 406 V CB -0.378 31.497 31.823 0.087 0.000 0.686 406 V HN 1.089 nan 8.190 nan 0.000 0.468 407 T N -2.536 111.978 114.554 -0.068 0.000 3.113 407 T HA 0.226 4.577 4.350 0.001 0.000 0.263 407 T C 1.519 176.127 174.700 -0.154 0.000 1.143 407 T CA 0.940 62.990 62.100 -0.084 0.000 1.090 407 T CB 0.194 69.016 68.868 -0.077 0.000 0.922 407 T HN 1.215 nan 8.240 nan 0.000 0.521 408 G N 0.265 108.879 108.800 -0.309 0.000 2.184 408 G HA2 -0.170 3.791 3.960 0.001 0.000 0.206 408 G HA3 -0.170 3.791 3.960 0.001 0.000 0.206 408 G C -0.279 174.208 174.900 -0.689 0.000 0.995 408 G CA -0.358 44.475 45.100 -0.445 0.000 0.651 408 G HN 0.643 nan 8.290 nan 0.000 0.511 409 Q N 0.690 120.115 119.800 -0.625 0.000 2.266 409 Q HA 0.707 5.048 4.340 0.001 0.000 0.261 409 Q C 0.036 175.753 176.000 -0.471 0.000 0.985 409 Q CA -0.563 54.969 55.803 -0.450 0.000 0.873 409 Q CB 1.302 29.903 28.738 -0.229 0.000 1.306 409 Q HN 0.288 nan 8.270 nan 0.000 0.447 410 Q N 0.609 120.265 119.800 -0.240 0.000 2.306 410 Q HA 0.534 4.874 4.340 0.001 0.000 0.241 410 Q C -0.875 175.101 176.000 -0.041 0.000 0.948 410 Q CA -0.316 55.447 55.803 -0.066 0.000 0.886 410 Q CB 1.665 30.434 28.738 0.053 0.000 1.227 410 Q HN 0.423 nan 8.270 nan 0.000 0.457 411 V N 1.854 121.775 119.914 0.011 0.000 2.559 411 V HA 0.028 4.149 4.120 0.001 0.000 0.289 411 V C -0.622 175.503 176.094 0.053 0.000 1.036 411 V CA -1.000 61.309 62.300 0.014 0.000 0.887 411 V CB 1.870 33.694 31.823 0.001 0.000 1.022 411 V HN 0.770 nan 8.190 nan 0.000 0.442 412 D N 2.118 122.548 120.400 0.050 0.000 2.571 412 D HA -0.112 4.529 4.640 0.001 0.000 0.231 412 D C 0.974 177.331 176.300 0.096 0.000 1.133 412 D CA 0.606 54.654 54.000 0.080 0.000 0.862 412 D CB 0.513 41.347 40.800 0.057 0.000 1.179 412 D HN 0.573 nan 8.370 nan 0.000 0.474 413 Y N 2.809 123.123 120.300 0.024 0.000 2.193 413 Y HA -0.299 4.252 4.550 0.001 0.000 0.285 413 Y C 2.330 178.241 175.900 0.018 0.000 1.166 413 Y CA 2.172 60.287 58.100 0.024 0.000 1.181 413 Y CB -0.527 37.946 38.460 0.021 0.000 0.976 413 Y HN 0.525 nan 8.280 nan 0.000 0.520 414 S N -0.390 115.287 115.700 -0.038 0.000 2.419 414 S HA -0.221 4.250 4.470 0.001 0.000 0.235 414 S C 1.902 176.423 174.600 -0.131 0.000 1.019 414 S CA 1.603 59.742 58.200 -0.100 0.000 0.982 414 S CB -1.108 62.095 63.200 0.004 0.000 0.789 414 S HN 0.563 nan 8.310 nan 0.000 0.490 415 I N 0.912 121.425 120.570 -0.095 0.000 2.546 415 I HA -0.078 4.092 4.170 0.001 0.000 0.255 415 I C 1.886 177.940 176.117 -0.105 0.000 1.163 415 I CA 0.689 61.945 61.300 -0.073 0.000 1.457 415 I CB -0.272 37.705 38.000 -0.038 0.000 1.092 415 I HN 0.302 nan 8.210 nan 0.000 0.434 416 I N 0.652 121.111 120.570 -0.185 0.000 2.512 416 I HA -0.000 4.171 4.170 0.001 0.000 0.247 416 I C 2.834 178.779 176.117 -0.287 0.000 1.094 416 I CA 1.161 62.338 61.300 -0.204 0.000 1.427 416 I CB -1.703 36.159 38.000 -0.230 0.000 1.149 416 I HN 0.082 nan 8.210 nan 0.000 0.438 417 A N 1.943 124.436 122.820 -0.544 0.000 1.892 417 A HA -0.257 4.063 4.320 0.001 0.000 0.218 417 A C 2.591 180.059 177.584 -0.194 0.000 1.188 417 A CA 3.024 54.781 52.037 -0.467 0.000 0.631 417 A CB -1.111 17.518 19.000 -0.619 0.000 0.822 417 A HN 0.570 nan 8.150 nan 0.000 0.447 418 S N 0.879 116.489 115.700 -0.151 0.000 2.393 418 S HA -0.307 4.164 4.470 0.001 0.000 0.235 418 S C 1.308 175.876 174.600 -0.052 0.000 1.061 418 S CA 1.649 59.804 58.200 -0.075 0.000 1.129 418 S CB -0.879 62.287 63.200 -0.057 0.000 1.011 418 S HN 0.849 nan 8.310 nan 0.000 0.436 419 Q N 1.203 120.972 119.800 -0.050 0.000 2.923 419 Q HA 0.763 5.103 4.340 0.001 0.000 0.363 419 Q C -0.552 175.439 176.000 -0.014 0.000 1.159 419 Q CA -0.426 55.363 55.803 -0.023 0.000 1.073 419 Q CB 0.558 29.291 28.738 -0.008 0.000 1.364 419 Q HN 0.542 nan 8.270 nan 0.000 0.466 420 A N 0.446 123.252 122.820 -0.022 0.000 2.371 420 A HA 0.838 5.159 4.320 0.001 0.000 0.311 420 A C 0.097 177.687 177.584 0.011 0.000 1.068 420 A CA -0.375 51.658 52.037 -0.005 0.000 0.744 420 A CB 1.483 20.459 19.000 -0.040 0.000 1.239 420 A HN 0.533 nan 8.150 nan 0.000 0.435 421 G N -0.246 108.579 108.800 0.042 0.000 2.525 421 G HA2 0.521 4.482 3.960 0.001 0.000 0.287 421 G HA3 0.521 4.482 3.960 0.001 0.000 0.287 421 G C 1.111 176.032 174.900 0.034 0.000 1.350 421 G CA 0.214 45.344 45.100 0.050 0.000 1.039 421 G HN 1.400 nan 8.290 nan 0.000 0.513 422 A N -1.013 121.824 122.820 0.029 0.000 1.858 422 A HA -0.046 4.275 4.320 0.001 0.000 0.216 422 A C 2.487 180.070 177.584 -0.002 0.000 1.190 422 A CA 2.670 54.710 52.037 0.005 0.000 0.617 422 A CB -1.210 17.788 19.000 -0.003 0.000 0.827 422 A HN 0.579 nan 8.150 nan 0.000 0.443 423 T N 0.148 114.722 114.554 0.033 0.000 2.652 423 T HA -0.165 4.186 4.350 0.001 0.000 0.267 423 T C 1.840 176.509 174.700 -0.052 0.000 1.039 423 T CA 1.613 63.745 62.100 0.053 0.000 1.153 423 T CB -0.474 68.517 68.868 0.205 0.000 0.863 423 T HN 0.307 nan 8.240 nan 0.000 0.428 424 L N 1.849 123.019 121.223 -0.089 0.000 2.131 424 L HA -0.031 4.310 4.340 0.001 0.000 0.210 424 L C 1.933 178.693 176.870 -0.184 0.000 1.092 424 L CA 1.558 56.202 54.840 -0.328 0.000 0.759 424 L CB -0.869 41.068 42.059 -0.203 0.000 0.903 424 L HN 0.123 nan 8.230 nan 0.000 0.435 425 N N 0.037 118.679 118.700 -0.096 0.000 2.106 425 N HA -0.153 4.588 4.740 0.001 0.000 0.188 425 N C 1.529 176.952 175.510 -0.145 0.000 1.029 425 N CA 1.393 54.400 53.050 -0.072 0.000 0.848 425 N CB -0.379 38.089 38.487 -0.033 0.000 1.007 425 N HN 0.484 nan 8.380 nan 0.000 0.423 426 N N 1.302 119.883 118.700 -0.198 0.000 2.120 426 N HA -0.142 4.599 4.740 0.001 0.000 0.188 426 N C 1.898 176.995 175.510 -0.689 0.000 1.024 426 N CA 0.551 53.356 53.050 -0.407 0.000 0.852 426 N CB -0.490 37.854 38.487 -0.239 0.000 1.003 426 N HN 0.174 nan 8.380 nan 0.000 0.424 427 L N 1.368 122.389 121.223 -0.337 0.000 1.994 427 L HA -0.029 4.312 4.340 0.001 0.000 0.208 427 L C 2.293 179.077 176.870 -0.143 0.000 1.071 427 L CA 1.451 56.177 54.840 -0.190 0.000 0.745 427 L CB -0.437 41.507 42.059 -0.193 0.000 0.892 427 L HN 0.089 nan 8.230 nan 0.000 0.431 428 M N -1.805 117.718 119.600 -0.128 0.000 2.279 428 M HA -0.170 4.311 4.480 0.001 0.000 0.264 428 M C 2.443 178.735 176.300 -0.015 0.000 1.062 428 M CA 1.615 56.902 55.300 -0.021 0.000 1.099 428 M CB -0.444 32.191 32.600 0.059 0.000 1.394 428 M HN 0.395 nan 8.290 nan 0.000 0.426 429 S N -0.444 115.191 115.700 -0.109 0.000 2.377 429 S HA -0.124 4.347 4.470 0.001 0.000 0.223 429 S C 1.800 176.381 174.600 -0.032 0.000 1.030 429 S CA 0.877 59.017 58.200 -0.100 0.000 0.970 429 S CB -0.240 62.869 63.200 -0.152 0.000 0.830 429 S HN 0.451 nan 8.310 nan 0.000 0.473 430 H N 1.568 120.631 119.070 -0.011 0.000 2.319 430 H HA 0.043 4.599 4.556 0.001 0.000 0.299 430 H C 2.516 177.837 175.328 -0.011 0.000 1.092 430 H CA 1.404 57.443 56.048 -0.016 0.000 1.302 430 H CB -1.178 28.573 29.762 -0.019 0.000 1.373 430 H HN 0.513 nan 8.280 nan 0.000 0.497 431 A N 0.968 123.863 122.820 0.125 0.000 1.940 431 A HA -0.265 4.055 4.320 0.001 0.000 0.219 431 A C 2.698 180.320 177.584 0.064 0.000 1.176 431 A CA 2.941 55.036 52.037 0.096 0.000 0.631 431 A CB -1.160 17.911 19.000 0.119 0.000 0.814 431 A HN 0.579 nan 8.150 nan 0.000 0.446 432 Q N -0.336 119.487 119.800 0.040 0.000 2.030 432 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 432 Q C 2.011 178.004 176.000 -0.012 0.000 0.986 432 Q CA 2.141 57.942 55.803 -0.004 0.000 0.843 432 Q CB -0.908 27.798 28.738 -0.053 0.000 0.904 432 Q HN 0.880 nan 8.270 nan 0.000 0.420 433 E N -0.427 119.775 120.200 0.003 0.000 2.070 433 E HA -0.190 4.160 4.350 0.001 0.000 0.197 433 E C 2.071 178.660 176.600 -0.018 0.000 1.004 433 E CA 1.519 57.917 56.400 -0.003 0.000 0.805 433 E CB -0.135 29.579 29.700 0.024 0.000 0.744 433 E HN 0.505 nan 8.360 nan 0.000 0.451 434 L N 0.346 121.563 121.223 -0.011 0.000 2.056 434 L HA -0.130 4.211 4.340 0.001 0.000 0.207 434 L C 2.263 179.100 176.870 -0.055 0.000 1.078 434 L CA 1.331 56.148 54.840 -0.039 0.000 0.749 434 L CB -0.515 41.528 42.059 -0.027 0.000 0.901 434 L HN 0.018 nan 8.230 nan 0.000 0.433 435 V N 0.286 120.180 119.914 -0.033 0.000 2.392 435 V HA -0.294 3.827 4.120 0.001 0.000 0.249 435 V C 2.806 178.869 176.094 -0.051 0.000 1.059 435 V CA 1.665 63.939 62.300 -0.044 0.000 1.051 435 V CB -1.414 30.385 31.823 -0.040 0.000 0.658 435 V HN 0.622 nan 8.190 nan 0.000 0.455 436 A N -0.529 122.263 122.820 -0.046 0.000 1.897 436 A HA -0.210 4.111 4.320 0.001 0.000 0.215 436 A C 2.320 179.876 177.584 -0.046 0.000 1.181 436 A CA 1.882 53.892 52.037 -0.044 0.000 0.620 436 A CB -0.445 18.530 19.000 -0.042 0.000 0.821 436 A HN 0.492 nan 8.150 nan 0.000 0.443 437 K N -0.405 119.962 120.400 -0.055 0.000 2.103 437 K HA -0.061 4.260 4.320 0.001 0.000 0.207 437 K C 1.747 178.300 176.600 -0.079 0.000 1.048 437 K CA 1.317 57.566 56.287 -0.065 0.000 0.930 437 K CB -0.271 32.183 32.500 -0.077 0.000 0.716 437 K HN 0.500 nan 8.250 nan 0.000 0.444 438 L N -0.078 121.085 121.223 -0.101 0.000 2.179 438 L HA -0.085 4.255 4.340 0.001 0.000 0.208 438 L C 2.430 179.303 176.870 0.005 0.000 1.096 438 L CA 0.833 55.608 54.840 -0.109 0.000 0.779 438 L CB -0.231 41.705 42.059 -0.204 0.000 0.922 438 L HN 0.116 nan 8.230 nan 0.000 0.443 439 R N -0.576 119.920 120.500 -0.008 0.000 2.081 439 R HA -0.160 4.181 4.340 0.001 0.000 0.235 439 R C 2.564 178.867 176.300 0.006 0.000 1.131 439 R CA 1.573 57.675 56.100 0.002 0.000 0.960 439 R CB -0.537 29.749 30.300 -0.024 0.000 0.856 439 R HN 0.228 nan 8.270 nan 0.000 0.436 440 S N 0.855 116.548 115.700 -0.011 0.000 2.419 440 S HA -0.076 4.395 4.470 0.001 0.000 0.235 440 S C 1.714 176.311 174.600 -0.005 0.000 1.019 440 S CA 1.015 59.209 58.200 -0.010 0.000 0.982 440 S CB -0.028 63.159 63.200 -0.021 0.000 0.789 440 S HN 0.259 nan 8.310 nan 0.000 0.490 441 L N 0.261 121.481 121.223 -0.005 0.000 2.592 441 L HA 0.287 4.628 4.340 0.001 0.000 0.227 441 L C 0.414 177.292 176.870 0.013 0.000 1.127 441 L CA 0.046 54.880 54.840 -0.011 0.000 0.884 441 L CB -0.407 41.636 42.059 -0.027 0.000 1.065 441 L HN 0.306 nan 8.230 nan 0.000 0.457 442 Q N -0.242 119.594 119.800 0.059 0.000 2.464 442 Q HA -0.237 4.104 4.340 0.001 0.000 0.304 442 Q C -0.194 175.901 176.000 0.159 0.000 1.401 442 Q CA 0.228 56.086 55.803 0.092 0.000 0.806 442 Q CB -1.983 26.810 28.738 0.092 0.000 1.134 442 Q HN 0.273 nan 8.270 nan 0.000 0.411 443 F N 2.703 122.659 119.950 0.010 0.000 2.571 443 F HA 0.158 4.686 4.527 0.001 0.000 0.384 443 F C 0.806 176.682 175.800 0.127 0.000 1.058 443 F CA -0.104 57.929 58.000 0.055 0.000 1.200 443 F CB 0.358 39.401 39.000 0.070 0.000 1.077 443 F HN 0.308 nan 8.300 nan 0.000 0.558 444 D N 3.008 123.325 120.400 -0.139 0.000 2.449 444 D HA 0.163 4.804 4.640 0.001 0.000 0.250 444 D C 0.774 176.898 176.300 -0.292 0.000 1.050 444 D CA -0.576 53.362 54.000 -0.103 0.000 1.024 444 D CB 0.471 41.326 40.800 0.092 0.000 1.218 444 D HN 0.580 nan 8.370 nan 0.000 0.566 445 Q N -0.705 119.040 119.800 -0.092 0.000 2.124 445 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 445 Q C 1.639 177.538 176.000 -0.169 0.000 0.977 445 Q CA 1.333 57.051 55.803 -0.140 0.000 0.850 445 Q CB 0.074 28.829 28.738 0.028 0.000 0.901 445 Q HN 0.333 nan 8.270 nan 0.000 0.429 446 R N 0.732 121.135 120.500 -0.162 0.000 2.080 446 R HA -0.147 4.193 4.340 0.001 0.000 0.236 446 R C 2.062 178.132 176.300 -0.382 0.000 1.137 446 R CA 2.075 58.003 56.100 -0.287 0.000 0.943 446 R CB -0.311 29.711 30.300 -0.463 0.000 0.846 446 R HN 0.430 nan 8.270 nan 0.000 0.431 447 E N -0.716 119.249 120.200 -0.392 0.000 2.110 447 E HA -0.202 4.148 4.350 0.001 0.000 0.193 447 E C 1.713 178.206 176.600 -0.177 0.000 0.988 447 E CA 1.173 57.434 56.400 -0.231 0.000 0.804 447 E CB -0.261 29.411 29.700 -0.046 0.000 0.745 447 E HN 0.307 nan 8.360 nan 0.000 0.458 448 F N 1.589 121.138 119.950 -0.668 0.000 2.046 448 F HA -0.269 4.258 4.527 0.001 0.000 0.297 448 F C 2.271 177.914 175.800 -0.261 0.000 1.123 448 F CA 1.692 59.319 58.000 -0.621 0.000 1.199 448 F CB -0.242 37.990 39.000 -1.280 0.000 0.972 448 F HN -0.092 nan 8.300 nan 0.000 0.474 449 V N -1.487 118.157 119.914 -0.449 0.000 2.469 449 V HA -0.298 3.823 4.120 0.001 0.000 0.251 449 V C 2.413 178.486 176.094 -0.033 0.000 1.064 449 V CA 1.632 63.759 62.300 -0.288 0.000 1.066 449 V CB -2.022 29.792 31.823 -0.015 0.000 0.667 449 V HN 0.614 nan 8.190 nan 0.000 0.461 450 C N 0.104 119.361 119.300 -0.070 0.000 2.432 450 C HA -0.030 4.431 4.460 0.001 0.000 0.277 450 C C 2.809 177.835 174.990 0.060 0.000 1.249 450 C CA 1.179 60.208 59.018 0.018 0.000 1.725 450 C CB -1.142 26.584 27.740 -0.023 0.000 2.028 450 C HN 0.588 nan 8.230 nan 0.000 0.477 451 L N 0.531 121.750 121.223 -0.007 0.000 2.079 451 L HA -0.185 4.156 4.340 0.001 0.000 0.210 451 L C 2.679 179.514 176.870 -0.059 0.000 1.081 451 L CA 1.604 56.442 54.840 -0.004 0.000 0.752 451 L CB -0.809 41.288 42.059 0.063 0.000 0.896 451 L HN 0.468 nan 8.230 nan 0.000 0.433 452 K N -0.301 119.977 120.400 -0.202 0.000 2.026 452 K HA -0.176 4.145 4.320 0.001 0.000 0.208 452 K C 2.081 178.668 176.600 -0.022 0.000 1.048 452 K CA 1.479 57.619 56.287 -0.246 0.000 0.929 452 K CB -0.269 31.911 32.500 -0.532 0.000 0.713 452 K HN 0.128 nan 8.250 nan 0.000 0.439 453 F N 1.417 121.432 119.950 0.108 0.000 2.186 453 F HA -0.089 4.439 4.527 0.002 0.000 0.299 453 F C 2.143 178.103 175.800 0.268 0.000 1.090 453 F CA 0.921 59.101 58.000 0.301 0.000 1.307 453 F CB -0.354 38.822 39.000 0.293 0.000 1.019 453 F HN -0.075 nan 8.300 nan 0.000 0.489 454 L N -1.072 120.321 121.223 0.283 0.000 2.191 454 L HA -0.186 4.154 4.340 0.001 0.000 0.212 454 L C 2.203 179.141 176.870 0.113 0.000 1.103 454 L CA 0.520 55.467 54.840 0.178 0.000 0.769 454 L CB -0.627 41.491 42.059 0.097 0.000 0.908 454 L HN 0.016 nan 8.230 nan 0.000 0.438 455 V N -0.465 119.483 119.914 0.057 0.000 2.446 455 V HA -0.215 3.905 4.120 0.001 0.000 0.244 455 V C 2.206 178.280 176.094 -0.033 0.000 1.039 455 V CA 1.150 63.444 62.300 -0.009 0.000 1.045 455 V CB -0.058 31.727 31.823 -0.063 0.000 0.681 455 V HN 0.278 nan 8.190 nan 0.000 0.459 456 L N -0.083 121.099 121.223 -0.068 0.000 1.988 456 L HA 0.007 4.348 4.340 0.001 0.000 0.207 456 L C 1.213 177.926 176.870 -0.261 0.000 1.071 456 L CA 1.930 56.624 54.840 -0.242 0.000 0.744 456 L CB -0.646 41.130 42.059 -0.472 0.000 0.893 456 L HN 0.278 nan 8.230 nan 0.000 0.433 457 F N 0.736 120.705 119.950 0.032 0.000 2.666 457 F HA 0.250 4.778 4.527 0.002 0.000 0.362 457 F C 1.173 176.973 175.800 -0.000 0.000 1.190 457 F CA -0.170 57.855 58.000 0.042 0.000 1.328 457 F CB -0.739 38.311 39.000 0.083 0.000 1.682 457 F HN -0.010 nan 8.300 nan 0.000 0.623 458 S N 0.929 116.677 115.700 0.080 0.000 2.585 458 S HA 0.303 4.774 4.470 0.001 0.000 0.273 458 S C 0.879 175.509 174.600 0.049 0.000 1.339 458 S CA -0.528 57.709 58.200 0.062 0.000 1.028 458 S CB 0.669 63.892 63.200 0.040 0.000 0.906 458 S HN 0.561 nan 8.310 nan 0.000 0.528 459 L N 2.868 124.137 121.223 0.076 0.000 2.741 459 L HA 0.294 4.635 4.340 0.001 0.000 0.237 459 L C 0.472 177.478 176.870 0.227 0.000 1.178 459 L CA 0.041 54.965 54.840 0.140 0.000 0.973 459 L CB 0.015 42.176 42.059 0.171 0.000 1.255 459 L HN 0.617 nan 8.230 nan 0.000 0.498 460 D N 0.268 120.757 120.400 0.148 0.000 2.369 460 D HA 0.043 4.684 4.640 0.001 0.000 0.211 460 D C 0.709 177.089 176.300 0.132 0.000 1.077 460 D CA 0.406 54.482 54.000 0.128 0.000 0.842 460 D CB 1.032 41.880 40.800 0.079 0.000 0.947 460 D HN 0.159 nan 8.370 nan 0.000 0.509 461 V N -0.280 119.729 119.914 0.159 0.000 2.406 461 V HA 0.432 4.552 4.120 0.001 0.000 0.272 461 V C 0.096 176.309 176.094 0.198 0.000 1.043 461 V CA -0.780 61.607 62.300 0.145 0.000 0.915 461 V CB 1.251 33.141 31.823 0.112 0.000 0.988 461 V HN -0.325 nan 8.190 nan 0.000 0.466 462 K N 3.604 124.085 120.400 0.134 0.000 2.179 462 K HA 0.485 4.805 4.320 0.001 0.000 0.238 462 K C 0.817 177.478 176.600 0.102 0.000 1.033 462 K CA 0.081 56.433 56.287 0.109 0.000 0.926 462 K CB 0.056 32.592 32.500 0.060 0.000 1.151 462 K HN 0.891 nan 8.250 nan 0.000 0.492 463 N N -0.933 117.810 118.700 0.072 0.000 2.714 463 N HA -0.239 4.502 4.740 0.001 0.000 0.250 463 N C -0.908 174.655 175.510 0.088 0.000 1.117 463 N CA 0.377 53.463 53.050 0.061 0.000 0.719 463 N CB -1.644 36.871 38.487 0.047 0.000 1.081 463 N HN 0.189 nan 8.380 nan 0.000 0.557 464 L N 1.413 122.727 121.223 0.150 0.000 2.331 464 L HA 0.158 4.499 4.340 0.001 0.000 0.278 464 L C 1.754 178.722 176.870 0.164 0.000 1.106 464 L CA 0.430 55.379 54.840 0.182 0.000 0.824 464 L CB 0.854 43.104 42.059 0.317 0.000 1.142 464 L HN 0.140 nan 8.230 nan 0.000 0.443 465 E N 3.046 123.308 120.200 0.103 0.000 2.011 465 E HA -0.153 4.198 4.350 0.001 0.000 0.191 465 E C 0.678 177.340 176.600 0.103 0.000 0.980 465 E CA 0.498 56.946 56.400 0.080 0.000 0.814 465 E CB 0.011 29.735 29.700 0.040 0.000 0.775 465 E HN 0.659 nan 8.360 nan 0.000 0.454 466 N N 0.679 119.425 118.700 0.077 0.000 2.683 466 N HA -0.070 4.671 4.740 0.001 0.000 0.256 466 N C 0.621 176.190 175.510 0.099 0.000 1.270 466 N CA -0.033 53.059 53.050 0.070 0.000 0.954 466 N CB -0.601 37.901 38.487 0.025 0.000 1.289 466 N HN 0.215 nan 8.380 nan 0.000 0.508 467 F N 1.254 121.219 119.950 0.025 0.000 2.147 467 F HA -0.300 4.228 4.527 0.001 0.000 0.301 467 F C 2.127 177.943 175.800 0.028 0.000 1.084 467 F CA 1.756 59.778 58.000 0.035 0.000 1.268 467 F CB 0.162 39.179 39.000 0.028 0.000 1.009 467 F HN 0.341 nan 8.300 nan 0.000 0.486 468 Q N -0.722 119.193 119.800 0.193 0.000 2.248 468 Q HA -0.242 4.098 4.340 0.001 0.000 0.208 468 Q C 2.048 178.033 176.000 -0.025 0.000 0.984 468 Q CA 1.534 57.395 55.803 0.097 0.000 0.875 468 Q CB -0.348 28.435 28.738 0.076 0.000 0.910 468 Q HN 0.445 nan 8.270 nan 0.000 0.433 469 L N -0.631 120.560 121.223 -0.053 0.000 2.209 469 L HA -0.063 4.278 4.340 0.001 0.000 0.207 469 L C 1.926 178.698 176.870 -0.163 0.000 1.094 469 L CA 1.082 55.857 54.840 -0.109 0.000 0.790 469 L CB -0.237 41.786 42.059 -0.059 0.000 0.932 469 L HN -0.048 nan 8.230 nan 0.000 0.447 470 V N -0.069 119.755 119.914 -0.150 0.000 2.255 470 V HA -0.293 3.828 4.120 0.001 0.000 0.247 470 V C 2.536 178.509 176.094 -0.202 0.000 1.051 470 V CA 2.095 64.322 62.300 -0.122 0.000 1.018 470 V CB -0.656 30.958 31.823 -0.349 0.000 0.641 470 V HN 0.469 nan 8.190 nan 0.000 0.445 471 E N 0.188 120.229 120.200 -0.265 0.000 2.110 471 E HA -0.179 4.172 4.350 0.001 0.000 0.193 471 E C 2.312 178.837 176.600 -0.124 0.000 0.988 471 E CA 1.266 57.586 56.400 -0.133 0.000 0.804 471 E CB -0.513 29.177 29.700 -0.016 0.000 0.745 471 E HN 0.664 nan 8.360 nan 0.000 0.458 472 G N 1.206 109.906 108.800 -0.165 0.000 2.514 472 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 472 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 472 G C 1.749 176.476 174.900 -0.289 0.000 1.198 472 G CA 1.215 46.190 45.100 -0.208 0.000 0.780 472 G HN 0.160 nan 8.290 nan 0.000 0.565 473 V N 0.755 120.405 119.914 -0.440 0.000 2.358 473 V HA -0.207 3.914 4.120 0.001 0.000 0.246 473 V C 2.716 178.665 176.094 -0.242 0.000 1.047 473 V CA 2.297 64.284 62.300 -0.520 0.000 1.035 473 V CB -0.511 30.765 31.823 -0.912 0.000 0.658 473 V HN 0.478 nan 8.190 nan 0.000 0.452 474 Q N 1.278 120.990 119.800 -0.147 0.000 1.998 474 Q HA -0.283 4.058 4.340 0.001 0.000 0.209 474 Q C 2.048 178.044 176.000 -0.007 0.000 1.002 474 Q CA 2.648 58.442 55.803 -0.015 0.000 0.858 474 Q CB -0.497 28.247 28.738 0.010 0.000 0.932 474 Q HN 0.728 nan 8.270 nan 0.000 0.416 475 E N -0.222 119.964 120.200 -0.024 0.000 2.153 475 E HA -0.237 4.114 4.350 0.001 0.000 0.194 475 E C 2.124 178.719 176.600 -0.007 0.000 0.988 475 E CA 1.186 57.587 56.400 0.000 0.000 0.811 475 E CB -0.164 29.532 29.700 -0.007 0.000 0.746 475 E HN 0.516 nan 8.360 nan 0.000 0.466 476 Q N 0.449 120.213 119.800 -0.058 0.000 2.049 476 Q HA -0.119 4.222 4.340 0.001 0.000 0.198 476 Q C 2.226 178.210 176.000 -0.027 0.000 0.971 476 Q CA 1.137 56.906 55.803 -0.057 0.000 0.833 476 Q CB 0.258 28.908 28.738 -0.146 0.000 0.896 476 Q HN 0.146 nan 8.270 nan 0.000 0.434 477 V N 1.736 121.626 119.914 -0.039 0.000 2.453 477 V HA -0.226 3.895 4.120 0.001 0.000 0.247 477 V C 2.250 178.384 176.094 0.067 0.000 1.048 477 V CA 1.634 63.932 62.300 -0.004 0.000 1.049 477 V CB -0.810 31.023 31.823 0.016 0.000 0.672 477 V HN 0.497 nan 8.190 nan 0.000 0.457 478 N N 1.289 120.041 118.700 0.087 0.000 2.025 478 N HA -0.220 4.521 4.740 0.001 0.000 0.194 478 N C 1.898 177.518 175.510 0.183 0.000 1.044 478 N CA 2.217 55.366 53.050 0.165 0.000 0.851 478 N CB -0.169 38.407 38.487 0.148 0.000 1.036 478 N HN 0.420 nan 8.380 nan 0.000 0.422 479 A N 0.756 123.636 122.820 0.100 0.000 1.940 479 A HA 0.006 4.327 4.320 0.001 0.000 0.219 479 A C 2.466 180.098 177.584 0.080 0.000 1.176 479 A CA 2.126 54.200 52.037 0.062 0.000 0.631 479 A CB -0.957 18.067 19.000 0.040 0.000 0.814 479 A HN 0.533 nan 8.150 nan 0.000 0.446 480 A N -0.398 122.478 122.820 0.093 0.000 1.858 480 A HA -0.054 4.267 4.320 0.001 0.000 0.216 480 A C 2.129 179.808 177.584 0.158 0.000 1.190 480 A CA 1.744 53.847 52.037 0.111 0.000 0.617 480 A CB -0.716 18.313 19.000 0.048 0.000 0.827 480 A HN 0.726 nan 8.150 nan 0.000 0.443 481 L N -0.801 120.528 121.223 0.176 0.000 2.042 481 L HA -0.154 4.186 4.340 0.001 0.000 0.210 481 L C 2.249 179.322 176.870 0.339 0.000 1.076 481 L CA 1.989 56.989 54.840 0.267 0.000 0.749 481 L CB -0.624 41.612 42.059 0.295 0.000 0.893 481 L HN 0.344 nan 8.230 nan 0.000 0.432 482 L N -0.478 120.854 121.223 0.182 0.000 2.042 482 L HA -0.237 4.103 4.340 0.001 0.000 0.210 482 L C 2.090 178.929 176.870 -0.052 0.000 1.076 482 L CA 1.962 56.667 54.840 -0.226 0.000 0.749 482 L CB -0.908 40.892 42.059 -0.431 0.000 0.893 482 L HN 0.360 nan 8.230 nan 0.000 0.432 483 D N -1.957 118.471 120.400 0.047 0.000 2.091 483 D HA -0.233 4.408 4.640 0.001 0.000 0.199 483 D C 2.006 178.383 176.300 0.129 0.000 0.980 483 D CA 1.483 55.521 54.000 0.064 0.000 0.831 483 D CB -0.466 40.379 40.800 0.075 0.000 0.987 483 D HN 0.416 nan 8.370 nan 0.000 0.460 484 Y N 1.996 122.346 120.300 0.083 0.000 2.069 484 Y HA -0.326 4.225 4.550 0.001 0.000 0.278 484 Y C 2.561 178.562 175.900 0.169 0.000 1.175 484 Y CA 2.949 61.117 58.100 0.113 0.000 1.134 484 Y CB -0.745 37.792 38.460 0.129 0.000 0.965 484 Y HN 0.082 nan 8.280 nan 0.000 0.498 485 T N -1.242 113.580 114.554 0.447 0.000 2.788 485 T HA -0.281 4.069 4.350 0.001 0.000 0.268 485 T C 1.786 176.629 174.700 0.238 0.000 1.044 485 T CA 1.902 64.253 62.100 0.418 0.000 1.139 485 T CB -0.806 68.307 68.868 0.409 0.000 0.867 485 T HN 0.639 nan 8.240 nan 0.000 0.454 486 M N -0.161 119.512 119.600 0.121 0.000 2.349 486 M HA 0.211 4.692 4.480 0.001 0.000 0.266 486 M C 2.207 178.513 176.300 0.009 0.000 1.076 486 M CA 0.962 56.297 55.300 0.058 0.000 1.126 486 M CB -0.899 31.707 32.600 0.010 0.000 1.392 486 M HN 0.241 nan 8.290 nan 0.000 0.440 487 C N 1.225 120.503 119.300 -0.037 0.000 2.505 487 C HA 0.099 4.560 4.460 0.001 0.000 0.279 487 C C 2.484 177.362 174.990 -0.186 0.000 1.316 487 C CA 0.476 59.434 59.018 -0.100 0.000 1.720 487 C CB -0.962 26.714 27.740 -0.106 0.000 2.050 487 C HN 0.639 nan 8.230 nan 0.000 0.493 488 N N -0.579 117.935 118.700 -0.310 0.000 2.424 488 N HA 0.023 4.763 4.740 0.001 0.000 0.178 488 N C -0.539 174.577 175.510 -0.656 0.000 1.060 488 N CA 0.847 53.567 53.050 -0.550 0.000 0.901 488 N CB 0.234 38.196 38.487 -0.875 0.000 0.979 488 N HN 0.584 nan 8.380 nan 0.000 0.451 489 Y N -0.786 119.473 120.300 -0.068 0.000 2.512 489 Y HA 0.338 4.889 4.550 0.001 0.000 0.326 489 Y C -1.988 173.914 175.900 0.004 0.000 1.008 489 Y CA -1.522 56.574 58.100 -0.008 0.000 1.139 489 Y CB 1.462 39.946 38.460 0.040 0.000 1.137 489 Y HN -0.065 nan 8.280 nan 0.000 0.630 490 P HA -0.177 nan 4.420 nan 0.000 0.214 490 P C 1.535 178.874 177.300 0.064 0.000 1.163 490 P CA 1.472 64.605 63.100 0.053 0.000 0.883 490 P CB 0.410 32.117 31.700 0.010 0.000 0.788 491 Q N -0.678 119.160 119.800 0.064 0.000 2.515 491 Q HA -0.038 4.303 4.340 0.001 0.000 0.214 491 Q C 0.130 176.175 176.000 0.075 0.000 0.971 491 Q CA 1.019 56.857 55.803 0.059 0.000 0.952 491 Q CB -0.300 28.466 28.738 0.048 0.000 0.999 491 Q HN 0.524 nan 8.270 nan 0.000 0.524 492 Q N -0.747 119.115 119.800 0.103 0.000 3.300 492 Q HA 0.122 4.463 4.340 0.001 0.000 0.271 492 Q C 0.590 176.649 176.000 0.097 0.000 0.926 492 Q CA -0.091 55.769 55.803 0.095 0.000 0.788 492 Q CB 0.818 29.622 28.738 0.110 0.000 1.385 492 Q HN 0.141 nan 8.270 nan 0.000 0.424 493 T N -2.555 112.046 114.554 0.079 0.000 3.051 493 T HA -0.156 4.195 4.350 0.001 0.000 0.269 493 T C 1.440 176.200 174.700 0.099 0.000 1.127 493 T CA 1.153 63.303 62.100 0.083 0.000 1.107 493 T CB 0.104 69.007 68.868 0.058 0.000 0.898 493 T HN 0.498 nan 8.240 nan 0.000 0.517 494 E N 1.226 121.474 120.200 0.081 0.000 2.481 494 E HA 0.016 4.367 4.350 0.001 0.000 0.195 494 E C 1.810 178.457 176.600 0.079 0.000 1.047 494 E CA 0.378 56.824 56.400 0.078 0.000 0.867 494 E CB -0.153 29.574 29.700 0.044 0.000 0.858 494 E HN 0.313 nan 8.360 nan 0.000 0.513 495 K N 1.154 121.600 120.400 0.076 0.000 2.020 495 K HA -0.179 4.142 4.320 0.001 0.000 0.212 495 K C 1.816 178.475 176.600 0.098 0.000 1.050 495 K CA 1.701 58.011 56.287 0.038 0.000 0.929 495 K CB -0.912 31.578 32.500 -0.017 0.000 0.714 495 K HN 0.242 nan 8.250 nan 0.000 0.443 496 F N 0.133 120.103 119.950 0.033 0.000 2.043 496 F HA -0.184 4.344 4.527 0.001 0.000 0.297 496 F C 2.015 177.831 175.800 0.028 0.000 1.121 496 F CA 2.323 60.352 58.000 0.049 0.000 1.199 496 F CB -0.884 38.152 39.000 0.060 0.000 0.968 496 F HN 0.159 nan 8.300 nan 0.000 0.478 497 G N -0.603 108.229 108.800 0.053 0.000 2.476 497 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 497 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 497 G C 1.433 176.254 174.900 -0.131 0.000 1.164 497 G CA 1.011 46.069 45.100 -0.071 0.000 0.768 497 G HN 0.506 nan 8.290 nan 0.000 0.560 498 Q N -0.244 119.510 119.800 -0.077 0.000 2.135 498 Q HA 0.003 4.344 4.340 0.001 0.000 0.204 498 Q C 2.672 178.589 176.000 -0.139 0.000 0.981 498 Q CA 0.900 56.648 55.803 -0.091 0.000 0.856 498 Q CB -0.251 28.449 28.738 -0.064 0.000 0.902 498 Q HN 0.467 nan 8.270 nan 0.000 0.425 499 L N 0.110 121.239 121.223 -0.157 0.000 2.005 499 L HA -0.197 4.143 4.340 0.001 0.000 0.207 499 L C 2.297 179.040 176.870 -0.211 0.000 1.072 499 L CA 1.003 55.741 54.840 -0.170 0.000 0.744 499 L CB -0.471 41.530 42.059 -0.097 0.000 0.895 499 L HN 0.282 nan 8.230 nan 0.000 0.433 500 L N -0.362 120.675 121.223 -0.309 0.000 2.127 500 L HA -0.232 4.109 4.340 0.001 0.000 0.211 500 L C 2.361 179.127 176.870 -0.173 0.000 1.089 500 L CA 1.099 55.772 54.840 -0.278 0.000 0.757 500 L CB -0.370 41.448 42.059 -0.401 0.000 0.899 500 L HN 0.328 nan 8.230 nan 0.000 0.434 501 L N -0.694 120.436 121.223 -0.155 0.000 2.552 501 L HA -0.063 4.278 4.340 0.001 0.000 0.227 501 L C 2.457 179.261 176.870 -0.109 0.000 1.146 501 L CA 0.144 54.917 54.840 -0.110 0.000 0.858 501 L CB -0.315 41.690 42.059 -0.090 0.000 0.969 501 L HN 0.237 nan 8.230 nan 0.000 0.451 502 R N -0.183 120.237 120.500 -0.134 0.000 2.161 502 R HA 0.037 4.378 4.340 0.001 0.000 0.213 502 R C 2.107 178.340 176.300 -0.112 0.000 1.055 502 R CA 0.631 56.648 56.100 -0.138 0.000 0.996 502 R CB -0.379 29.799 30.300 -0.203 0.000 0.901 502 R HN 0.372 nan 8.270 nan 0.000 0.456 503 L N 0.952 122.114 121.223 -0.102 0.000 2.012 503 L HA -0.159 4.182 4.340 0.001 0.000 0.210 503 L C -0.540 176.290 176.870 -0.067 0.000 1.073 503 L CA 1.782 56.576 54.840 -0.077 0.000 0.748 503 L CB -1.561 40.459 42.059 -0.066 0.000 0.891 503 L HN 0.091 nan 8.230 nan 0.000 0.431 504 P HA -0.164 nan 4.420 nan 0.000 0.216 504 P C 1.277 178.538 177.300 -0.065 0.000 1.150 504 P CA 1.259 64.325 63.100 -0.056 0.000 0.837 504 P CB 0.080 31.748 31.700 -0.052 0.000 0.786 505 E N -0.666 119.490 120.200 -0.074 0.000 2.051 505 E HA -0.142 4.209 4.350 0.001 0.000 0.192 505 E C 1.961 178.519 176.600 -0.069 0.000 0.991 505 E CA 0.930 57.283 56.400 -0.079 0.000 0.799 505 E CB -0.564 29.087 29.700 -0.082 0.000 0.748 505 E HN 0.230 nan 8.360 nan 0.000 0.449 506 I N 0.825 121.355 120.570 -0.067 0.000 2.361 506 I HA -0.257 3.914 4.170 0.001 0.000 0.251 506 I C 2.511 178.588 176.117 -0.066 0.000 1.133 506 I CA 0.722 61.988 61.300 -0.058 0.000 1.413 506 I CB -0.092 37.874 38.000 -0.057 0.000 1.073 506 I HN 0.014 nan 8.210 nan 0.000 0.424 507 R N 1.767 122.228 120.500 -0.066 0.000 2.066 507 R HA -0.087 4.254 4.340 0.001 0.000 0.232 507 R C 2.167 178.430 176.300 -0.063 0.000 1.131 507 R CA 1.964 58.024 56.100 -0.067 0.000 0.955 507 R CB -0.840 29.429 30.300 -0.052 0.000 0.851 507 R HN 0.300 nan 8.270 nan 0.000 0.432 508 A N 0.832 123.615 122.820 -0.061 0.000 1.858 508 A HA -0.082 4.238 4.320 0.001 0.000 0.216 508 A C 2.396 179.951 177.584 -0.047 0.000 1.190 508 A CA 1.718 53.718 52.037 -0.060 0.000 0.617 508 A CB -0.725 18.223 19.000 -0.087 0.000 0.827 508 A HN 0.364 nan 8.150 nan 0.000 0.443 509 I N 0.958 121.502 120.570 -0.044 0.000 2.194 509 I HA -0.301 3.870 4.170 0.001 0.000 0.246 509 I C 2.862 178.969 176.117 -0.016 0.000 1.093 509 I CA 1.814 63.112 61.300 -0.002 0.000 1.355 509 I CB -0.393 37.615 38.000 0.013 0.000 1.046 509 I HN 0.544 nan 8.210 nan 0.000 0.413 510 S N 0.577 116.241 115.700 -0.060 0.000 2.402 510 S HA -0.141 4.329 4.470 0.001 0.000 0.229 510 S C 2.016 176.558 174.600 -0.096 0.000 1.021 510 S CA 0.811 58.941 58.200 -0.116 0.000 0.974 510 S CB -0.260 62.828 63.200 -0.187 0.000 0.800 510 S HN 0.272 nan 8.310 nan 0.000 0.484 511 M N 1.810 121.379 119.600 -0.052 0.000 2.086 511 M HA -0.071 4.410 4.480 0.001 0.000 0.261 511 M C 2.530 178.856 176.300 0.042 0.000 1.067 511 M CA 1.521 56.816 55.300 -0.009 0.000 1.116 511 M CB -1.523 31.076 32.600 -0.001 0.000 1.348 511 M HN 0.487 nan 8.290 nan 0.000 0.407 512 Q N 0.061 119.891 119.800 0.049 0.000 2.061 512 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 512 Q C 2.225 178.310 176.000 0.140 0.000 0.984 512 Q CA 1.844 57.706 55.803 0.097 0.000 0.846 512 Q CB -0.447 28.355 28.738 0.106 0.000 0.902 512 Q HN 0.587 nan 8.270 nan 0.000 0.421 513 A N 1.360 124.237 122.820 0.095 0.000 1.978 513 A HA -0.262 4.059 4.320 0.001 0.000 0.220 513 A C 1.829 179.545 177.584 0.221 0.000 1.170 513 A CA 1.708 53.827 52.037 0.138 0.000 0.636 513 A CB -0.417 18.605 19.000 0.037 0.000 0.810 513 A HN 0.378 nan 8.150 nan 0.000 0.448 514 E N -0.462 119.825 120.200 0.145 0.000 2.107 514 E HA -0.151 4.200 4.350 0.001 0.000 0.191 514 E C 1.981 178.750 176.600 0.281 0.000 0.982 514 E CA 1.095 57.618 56.400 0.204 0.000 0.809 514 E CB -0.168 29.631 29.700 0.164 0.000 0.756 514 E HN 0.734 nan 8.360 nan 0.000 0.459 515 E N 0.330 120.682 120.200 0.253 0.000 2.072 515 E HA -0.204 4.146 4.350 0.001 0.000 0.191 515 E C 1.936 178.728 176.600 0.320 0.000 0.985 515 E CA 0.960 57.518 56.400 0.265 0.000 0.801 515 E CB -0.192 29.616 29.700 0.180 0.000 0.750 515 E HN 0.320 nan 8.360 nan 0.000 0.452 516 Y N 1.309 121.733 120.300 0.206 0.000 2.242 516 Y HA -0.177 4.374 4.550 0.002 0.000 0.291 516 Y C 2.093 178.179 175.900 0.309 0.000 1.137 516 Y CA 0.977 59.225 58.100 0.246 0.000 1.181 516 Y CB -0.080 38.487 38.460 0.180 0.000 0.989 516 Y HN 0.002 nan 8.280 nan 0.000 0.527 517 L N -0.925 120.432 121.223 0.224 0.000 2.156 517 L HA -0.107 4.234 4.340 0.001 0.000 0.208 517 L C 1.996 178.939 176.870 0.120 0.000 1.095 517 L CA 1.446 56.358 54.840 0.122 0.000 0.770 517 L CB -0.993 41.209 42.059 0.239 0.000 0.914 517 L HN 0.312 nan 8.230 nan 0.000 0.439 518 Y N -1.281 119.091 120.300 0.121 0.000 2.200 518 Y HA -0.279 4.272 4.550 0.001 0.000 0.290 518 Y C 2.496 178.484 175.900 0.148 0.000 1.137 518 Y CA 1.708 59.890 58.100 0.136 0.000 1.163 518 Y CB -0.712 37.833 38.460 0.142 0.000 0.988 518 Y HN 0.421 nan 8.280 nan 0.000 0.518 519 Y N 1.110 121.531 120.300 0.202 0.000 2.128 519 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 519 Y C 2.091 177.973 175.900 -0.030 0.000 1.154 519 Y CA 2.068 60.202 58.100 0.057 0.000 1.149 519 Y CB -0.493 37.952 38.460 -0.025 0.000 0.976 519 Y HN -0.133 nan 8.280 nan 0.000 0.505 520 K N -0.270 119.849 120.400 -0.468 0.000 2.103 520 K HA -0.237 4.084 4.320 0.001 0.000 0.207 520 K C 2.273 178.735 176.600 -0.230 0.000 1.048 520 K CA 1.809 57.748 56.287 -0.581 0.000 0.930 520 K CB -1.009 31.183 32.500 -0.514 0.000 0.716 520 K HN 0.646 nan 8.250 nan 0.000 0.444 521 H N 0.632 119.634 119.070 -0.112 0.000 2.428 521 H HA 0.049 4.605 4.556 0.001 0.000 0.296 521 H C 1.896 177.228 175.328 0.007 0.000 1.062 521 H CA 0.841 56.867 56.048 -0.036 0.000 1.350 521 H CB 0.179 29.894 29.762 -0.078 0.000 1.403 521 H HN 0.064 nan 8.280 nan 0.000 0.533 522 L N 0.545 121.744 121.223 -0.039 0.000 2.179 522 L HA -0.099 4.241 4.340 0.001 0.000 0.208 522 L C 1.820 178.603 176.870 -0.146 0.000 1.096 522 L CA 0.826 55.634 54.840 -0.054 0.000 0.779 522 L CB -0.254 41.882 42.059 0.129 0.000 0.922 522 L HN 0.174 nan 8.230 nan 0.000 0.443 523 N N 0.452 119.006 118.700 -0.243 0.000 2.421 523 N HA 0.021 4.761 4.740 0.001 0.000 0.201 523 N C 1.098 176.482 175.510 -0.210 0.000 1.198 523 N CA 0.669 53.561 53.050 -0.265 0.000 0.838 523 N CB 0.046 38.230 38.487 -0.505 0.000 1.011 523 N HN 0.250 nan 8.380 nan 0.000 0.463 524 G N 0.280 108.963 108.800 -0.194 0.000 2.258 524 G HA2 -0.278 3.683 3.960 0.001 0.000 0.274 524 G HA3 -0.278 3.683 3.960 0.001 0.000 0.274 524 G C 0.499 175.348 174.900 -0.085 0.000 1.021 524 G CA 0.610 45.628 45.100 -0.136 0.000 0.798 524 G HN 0.462 nan 8.290 nan 0.000 0.507 525 D N -0.932 119.407 120.400 -0.101 0.000 2.354 525 D HA 0.120 4.761 4.640 0.001 0.000 0.209 525 D C 1.216 177.632 176.300 0.193 0.000 1.015 525 D CA 0.416 54.401 54.000 -0.024 0.000 0.867 525 D CB 0.659 41.311 40.800 -0.247 0.000 0.933 525 D HN 0.331 nan 8.370 nan 0.000 0.520 526 V N 2.480 122.499 119.914 0.174 0.000 2.481 526 V HA 0.231 4.351 4.120 0.001 0.000 0.286 526 V C -2.011 174.174 176.094 0.152 0.000 1.042 526 V CA -1.621 60.806 62.300 0.213 0.000 0.928 526 V CB 1.476 33.438 31.823 0.231 0.000 0.986 526 V HN -0.115 nan 8.190 nan 0.000 0.462 527 P HA -0.019 nan 4.420 nan 0.000 0.264 527 P C -0.498 176.900 177.300 0.163 0.000 1.183 527 P CA -0.141 63.031 63.100 0.119 0.000 0.763 527 P CB 0.063 31.807 31.700 0.073 0.000 0.807 528 Y N 4.332 124.659 120.300 0.046 0.000 2.910 528 Y HA -0.207 4.344 4.550 0.001 0.000 0.358 528 Y C 0.916 176.845 175.900 0.049 0.000 1.293 528 Y CA 0.450 58.581 58.100 0.052 0.000 1.630 528 Y CB -1.119 37.363 38.460 0.038 0.000 1.178 528 Y HN 0.575 nan 8.280 nan 0.000 0.550 529 N N 1.757 120.303 118.700 -0.257 0.000 2.698 529 N HA -0.323 4.418 4.740 0.001 0.000 0.258 529 N C -1.148 174.273 175.510 -0.148 0.000 0.978 529 N CA 1.106 53.991 53.050 -0.275 0.000 0.777 529 N CB -2.197 35.998 38.487 -0.485 0.000 0.907 529 N HN 0.709 nan 8.380 nan 0.000 0.543 530 N N -0.867 117.782 118.700 -0.086 0.000 2.381 530 N HA 0.279 5.020 4.740 0.001 0.000 0.254 530 N C 1.161 176.617 175.510 -0.089 0.000 1.264 530 N CA -0.455 52.567 53.050 -0.047 0.000 0.942 530 N CB 0.202 38.677 38.487 -0.019 0.000 1.190 530 N HN 0.183 nan 8.380 nan 0.000 0.495 531 L N 0.113 121.320 121.223 -0.027 0.000 2.012 531 L HA -0.055 4.286 4.340 0.001 0.000 0.210 531 L C 1.793 178.510 176.870 -0.254 0.000 1.073 531 L CA 1.555 56.331 54.840 -0.107 0.000 0.748 531 L CB -1.063 40.990 42.059 -0.011 0.000 0.891 531 L HN 0.661 nan 8.230 nan 0.000 0.431 532 L N -0.525 120.571 121.223 -0.212 0.000 2.013 532 L HA -0.281 4.060 4.340 0.001 0.000 0.212 532 L C 2.446 179.050 176.870 -0.443 0.000 1.073 532 L CA 1.625 56.272 54.840 -0.322 0.000 0.753 532 L CB -0.789 41.232 42.059 -0.064 0.000 0.890 532 L HN 0.287 nan 8.230 nan 0.000 0.432 533 I N -0.711 119.619 120.570 -0.400 0.000 2.286 533 I HA -0.245 3.926 4.170 0.001 0.000 0.248 533 I C 2.377 178.061 176.117 -0.723 0.000 1.115 533 I CA 1.321 62.237 61.300 -0.641 0.000 1.392 533 I CB -1.098 36.521 38.000 -0.634 0.000 1.065 533 I HN 0.434 nan 8.210 nan 0.000 0.418 534 E N -0.278 119.655 120.200 -0.445 0.000 2.274 534 E HA -0.143 4.208 4.350 0.001 0.000 0.194 534 E C 2.176 178.580 176.600 -0.328 0.000 0.996 534 E CA 0.733 56.961 56.400 -0.288 0.000 0.840 534 E CB 0.113 29.695 29.700 -0.198 0.000 0.772 534 E HN 0.334 nan 8.360 nan 0.000 0.491 535 M N -0.087 119.198 119.600 -0.525 0.000 2.216 535 M HA -0.027 4.454 4.480 0.001 0.000 0.264 535 M C 2.271 178.285 176.300 -0.478 0.000 1.080 535 M CA 1.007 55.898 55.300 -0.683 0.000 1.153 535 M CB -0.710 31.042 32.600 -1.413 0.000 1.356 535 M HN 0.160 nan 8.290 nan 0.000 0.432 536 L N -0.310 120.640 121.223 -0.455 0.000 2.129 536 L HA -0.211 4.129 4.340 0.001 0.000 0.212 536 L C 0.657 177.488 176.870 -0.065 0.000 1.087 536 L CA 0.782 55.513 54.840 -0.182 0.000 0.757 536 L CB -0.807 41.018 42.059 -0.391 0.000 0.896 536 L HN 0.271 nan 8.230 nan 0.000 0.434 537 H N 0.550 119.527 119.070 -0.155 0.000 3.205 537 H HA 0.550 5.107 4.556 0.003 0.000 0.262 537 H C 0.097 175.400 175.328 -0.042 0.000 1.333 537 H CA 0.430 56.438 56.048 -0.066 0.000 1.499 537 H CB -0.074 29.625 29.762 -0.106 0.000 1.609 537 H HN 0.312 nan 8.280 nan 0.000 0.498 538 A N 0.000 122.903 122.820 0.139 0.000 2.254 538 A HA 0.000 4.321 4.320 0.001 0.000 0.244 538 A CA 0.000 52.088 52.037 0.085 0.000 0.836 538 A CB 0.000 19.025 19.000 0.042 0.000 0.831 538 A HN 0.000 nan 8.150 nan 0.000 0.486