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 1nkm_1_B DATA FIRST_RESID 304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXL DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SXXXXXXXXX XXXXXXXXXT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 304 D HA 0.000 nan 4.640 nan 0.000 0.175 304 D C 0.000 176.286 176.300 -0.024 0.000 2.045 304 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 304 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 305 E N -0.533 119.654 120.200 -0.022 0.000 4.234 305 E HA -0.371 3.979 4.350 -0.001 0.000 0.187 305 E C 1.269 177.854 176.600 -0.025 0.000 1.237 305 E CA 1.813 58.201 56.400 -0.020 0.000 2.362 305 E CB -0.862 28.827 29.700 -0.017 0.000 1.813 305 E HN 0.570 nan 8.360 nan 0.000 0.402 306 Q N 0.683 120.466 119.800 -0.028 0.000 2.124 306 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 306 Q C 2.242 178.216 176.000 -0.043 0.000 0.977 306 Q CA 1.735 57.518 55.803 -0.034 0.000 0.850 306 Q CB -0.122 28.595 28.738 -0.035 0.000 0.901 306 Q HN 0.419 nan 8.270 nan 0.000 0.429 307 Q N -0.400 119.373 119.800 -0.045 0.000 2.234 307 Q HA -0.145 4.195 4.340 -0.001 0.000 0.206 307 Q C 2.046 178.015 176.000 -0.052 0.000 0.980 307 Q CA 1.261 57.031 55.803 -0.055 0.000 0.869 307 Q CB -0.097 28.609 28.738 -0.054 0.000 0.912 307 Q HN 0.145 nan 8.270 nan 0.000 0.436 308 S N -0.111 115.566 115.700 -0.039 0.000 2.446 308 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 308 S C 1.804 176.386 174.600 -0.031 0.000 1.016 308 S CA 0.513 58.694 58.200 -0.032 0.000 0.943 308 S CB 0.116 63.303 63.200 -0.022 0.000 0.786 308 S HN 0.335 nan 8.310 nan 0.000 0.508 309 Q N 0.112 119.892 119.800 -0.033 0.000 2.123 309 Q HA 0.044 4.383 4.340 -0.001 0.000 0.199 309 Q C 2.153 178.127 176.000 -0.043 0.000 0.966 309 Q CA 1.156 56.939 55.803 -0.032 0.000 0.845 309 Q CB -0.288 28.431 28.738 -0.032 0.000 0.907 309 Q HN 0.648 nan 8.270 nan 0.000 0.439 310 A N -0.054 122.732 122.820 -0.057 0.000 1.930 310 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 310 A C 1.657 179.195 177.584 -0.077 0.000 1.175 310 A CA 0.955 52.946 52.037 -0.076 0.000 0.627 310 A CB -0.143 18.802 19.000 -0.091 0.000 0.815 310 A HN 0.238 nan 8.150 nan 0.000 0.443 311 V N 0.649 120.522 119.914 -0.068 0.000 3.351 311 V HA 0.340 4.460 4.120 -0.001 0.000 0.364 311 V C 0.879 176.951 176.094 -0.038 0.000 1.219 311 V CA 0.202 62.464 62.300 -0.064 0.000 1.382 311 V CB -1.731 30.054 31.823 -0.063 0.000 1.203 311 V HN 0.574 nan 8.190 nan 0.000 0.448 312 A N 1.716 124.517 122.820 -0.031 0.000 2.282 312 A HA 0.808 5.127 4.320 -0.001 0.000 0.319 312 A C -2.261 175.319 177.584 -0.008 0.000 1.121 312 A CA -1.784 50.248 52.037 -0.008 0.000 0.836 312 A CB 0.520 19.520 19.000 0.001 0.000 1.146 312 A HN 0.287 nan 8.150 nan 0.000 0.494 313 P HA 0.241 nan 4.420 nan 0.000 0.268 313 P C -0.767 176.514 177.300 -0.031 0.000 1.208 313 P CA 0.179 63.257 63.100 -0.036 0.000 0.777 313 P CB 0.652 32.327 31.700 -0.041 0.000 0.875 314 V N 2.938 122.788 119.914 -0.107 0.000 2.680 314 V HA 0.332 4.452 4.120 -0.001 0.000 0.309 314 V C -0.350 175.638 176.094 -0.176 0.000 1.052 314 V CA -0.542 61.745 62.300 -0.022 0.000 0.908 314 V CB 1.451 33.299 31.823 0.041 0.000 1.001 314 V HN 0.421 nan 8.190 nan 0.000 0.431 315 Y N 2.199 122.530 120.300 0.052 0.000 2.453 315 Y HA 0.805 5.354 4.550 -0.001 0.000 0.326 315 Y C 0.169 176.108 175.900 0.065 0.000 1.186 315 Y CA -0.650 57.454 58.100 0.008 0.000 1.200 315 Y CB 1.981 40.402 38.460 -0.065 0.000 1.247 315 Y HN 0.427 nan 8.280 nan 0.000 0.482 316 V N 0.416 120.383 119.914 0.089 0.000 3.077 316 V HA 0.926 5.045 4.120 -0.001 0.000 0.299 316 V C -0.903 175.146 176.094 -0.076 0.000 1.276 316 V CA -0.032 62.224 62.300 -0.072 0.000 0.993 316 V CB 2.079 33.755 31.823 -0.245 0.000 1.076 316 V HN 0.958 nan 8.190 nan 0.000 0.434 317 G N 1.873 110.600 108.800 -0.121 0.000 2.623 317 G HA2 0.923 4.882 3.960 -0.001 0.000 0.290 317 G HA3 0.923 4.882 3.960 -0.001 0.000 0.290 317 G C -0.404 174.126 174.900 -0.617 0.000 1.437 317 G CA 0.020 44.939 45.100 -0.303 0.000 0.798 317 G HN 1.956 nan 8.290 nan 0.000 0.488 318 G N -1.577 106.277 108.800 -1.577 0.000 2.337 318 G HA2 0.425 4.384 3.960 -0.001 0.000 0.298 318 G HA3 0.425 4.384 3.960 -0.001 0.000 0.298 318 G C -1.245 172.896 174.900 -1.265 0.000 1.335 318 G CA -1.064 43.128 45.100 -1.513 0.000 0.875 318 G HN 0.678 nan 8.290 nan 0.000 0.579 319 F N 1.010 120.528 119.950 -0.721 0.000 2.472 319 F HA 0.279 4.805 4.527 -0.001 0.000 0.364 319 F C 1.674 177.282 175.800 -0.321 0.000 1.090 319 F CA -0.565 57.180 58.000 -0.424 0.000 1.188 319 F CB 0.982 39.854 39.000 -0.213 0.000 1.105 319 F HN 0.122 nan 8.300 nan 0.000 0.536 320 L N 4.015 125.165 121.223 -0.120 0.000 2.612 320 L HA 0.283 4.622 4.340 -0.001 0.000 0.230 320 L C 0.359 177.155 176.870 -0.124 0.000 1.140 320 L CA 0.100 54.857 54.840 -0.138 0.000 0.896 320 L CB -0.506 41.441 42.059 -0.187 0.000 1.065 320 L HN 0.675 nan 8.230 nan 0.000 0.447 321 A N 0.152 122.883 122.820 -0.148 0.000 2.594 321 A HA 0.583 4.902 4.320 -0.001 0.000 0.301 321 A C -1.226 176.167 177.584 -0.319 0.000 1.022 321 A CA -0.716 51.216 52.037 -0.175 0.000 0.738 321 A CB 1.009 19.898 19.000 -0.185 0.000 1.263 321 A HN 0.068 nan 8.150 nan 0.000 0.409 322 R N 1.840 122.233 120.500 -0.179 0.000 2.320 322 R HA 0.618 4.958 4.340 -0.001 0.000 0.319 322 R C -0.271 175.983 176.300 -0.076 0.000 0.969 322 R CA -0.541 55.445 56.100 -0.190 0.000 0.857 322 R CB -0.041 30.284 30.300 0.042 0.000 1.160 322 R HN 0.718 nan 8.270 nan 0.000 0.491 323 Y N 1.218 121.438 120.300 -0.134 0.000 2.165 323 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 323 Y C 1.555 177.432 175.900 -0.039 0.000 1.155 323 Y CA 1.645 59.691 58.100 -0.091 0.000 1.164 323 Y CB -0.306 38.089 38.460 -0.108 0.000 0.978 323 Y HN 0.653 nan 8.280 nan 0.000 0.513 324 D N -0.367 120.118 120.400 0.142 0.000 2.371 324 D HA -0.066 4.573 4.640 -0.001 0.000 0.234 324 D C -0.092 176.266 176.300 0.096 0.000 1.049 324 D CA 0.313 54.376 54.000 0.104 0.000 0.907 324 D CB 0.015 40.872 40.800 0.096 0.000 0.891 324 D HN 0.085 nan 8.370 nan 0.000 0.531 325 Q N -0.194 119.662 119.800 0.093 0.000 2.337 325 Q HA 0.304 4.643 4.340 -0.001 0.000 0.266 325 Q C -0.730 175.308 176.000 0.064 0.000 1.023 325 Q CA -0.582 55.275 55.803 0.089 0.000 0.829 325 Q CB 2.010 30.812 28.738 0.107 0.000 1.306 325 Q HN 0.166 nan 8.270 nan 0.000 0.449 326 S N 1.584 117.314 115.700 0.051 0.000 2.423 326 S HA 0.460 4.930 4.470 -0.001 0.000 0.317 326 S C -2.082 172.531 174.600 0.022 0.000 1.065 326 S CA -1.288 56.932 58.200 0.032 0.000 1.111 326 S CB 0.504 63.719 63.200 0.025 0.000 0.968 326 S HN 0.332 nan 8.310 nan 0.000 0.474 327 P HA 0.044 nan 4.420 nan 0.000 0.257 327 P C 0.135 177.438 177.300 0.005 0.000 1.189 327 P CA 0.047 63.155 63.100 0.014 0.000 0.780 327 P CB 0.462 32.172 31.700 0.016 0.000 0.772 328 D N 1.528 121.925 120.400 -0.005 0.000 2.411 328 D HA -0.145 4.494 4.640 -0.001 0.000 0.226 328 D C -0.045 176.253 176.300 -0.004 0.000 0.988 328 D CA 1.069 55.062 54.000 -0.012 0.000 0.938 328 D CB -0.052 40.731 40.800 -0.029 0.000 0.883 328 D HN 0.305 nan 8.370 nan 0.000 0.525 329 E N -0.238 119.963 120.200 0.002 0.000 2.502 329 E HA 0.436 4.785 4.350 -0.001 0.000 0.261 329 E C 0.391 176.996 176.600 0.009 0.000 0.974 329 E CA -0.465 55.938 56.400 0.006 0.000 0.795 329 E CB 1.555 31.260 29.700 0.008 0.000 1.385 329 E HN 0.076 nan 8.360 nan 0.000 0.400 330 A N 2.773 125.599 122.820 0.009 0.000 2.200 330 A HA -0.331 3.988 4.320 -0.001 0.000 0.210 330 A C 1.534 179.126 177.584 0.014 0.000 1.266 330 A CA 2.399 54.443 52.037 0.011 0.000 0.839 330 A CB -0.620 18.386 19.000 0.010 0.000 0.813 330 A HN 0.858 nan 8.150 nan 0.000 0.520 331 E N -1.734 118.475 120.200 0.015 0.000 4.239 331 E HA -0.382 3.967 4.350 -0.001 0.000 0.203 331 E C 1.472 178.086 176.600 0.024 0.000 1.320 331 E CA 2.238 58.649 56.400 0.018 0.000 2.188 331 E CB -1.463 28.247 29.700 0.015 0.000 1.910 331 E HN 0.513 nan 8.360 nan 0.000 0.267 332 L N 0.149 121.386 121.223 0.023 0.000 1.924 332 L HA -0.066 4.273 4.340 -0.001 0.000 0.222 332 L C 1.354 178.236 176.870 0.020 0.000 1.081 332 L CA 1.803 56.660 54.840 0.028 0.000 0.780 332 L CB -0.592 41.483 42.059 0.026 0.000 0.891 332 L HN 0.544 nan 8.230 nan 0.000 0.434 333 L N -0.166 121.061 121.223 0.007 0.000 2.492 333 L HA -0.176 4.163 4.340 -0.001 0.000 0.539 333 L C 0.264 177.105 176.870 -0.047 0.000 1.002 333 L CA 0.065 54.897 54.840 -0.013 0.000 1.255 333 L CB -0.345 41.706 42.059 -0.013 0.000 1.655 333 L HN 0.426 nan 8.230 nan 0.000 0.843 334 L N 0.871 122.073 121.223 -0.035 0.000 2.817 334 L HA 0.442 4.781 4.340 -0.001 0.000 0.248 334 L C -1.594 175.248 176.870 -0.046 0.000 1.133 334 L CA -0.763 54.056 54.840 -0.035 0.000 0.935 334 L CB -0.102 41.982 42.059 0.041 0.000 1.266 334 L HN 0.345 nan 8.230 nan 0.000 0.535 335 P HA -0.188 nan 4.420 nan 0.000 0.262 335 P C 0.715 177.830 177.300 -0.309 0.000 1.118 335 P CA 0.701 63.695 63.100 -0.176 0.000 0.754 335 P CB 0.388 32.006 31.700 -0.136 0.000 0.706 336 R N 6.041 126.188 120.500 -0.588 0.000 2.401 336 R HA -0.320 4.019 4.340 -0.001 0.000 0.210 336 R C 1.844 177.959 176.300 -0.308 0.000 1.054 336 R CA 2.846 58.510 56.100 -0.728 0.000 0.789 336 R CB -1.518 28.413 30.300 -0.616 0.000 0.869 336 R HN 0.674 nan 8.270 nan 0.000 0.406 337 D N -0.157 120.127 120.400 -0.192 0.000 2.276 337 D HA -0.195 4.444 4.640 -0.001 0.000 0.200 337 D C 1.753 178.043 176.300 -0.016 0.000 1.004 337 D CA 1.870 55.833 54.000 -0.061 0.000 0.898 337 D CB -0.649 40.132 40.800 -0.030 0.000 0.906 337 D HN 0.281 nan 8.370 nan 0.000 0.457 338 V N 1.877 121.689 119.914 -0.169 0.000 2.244 338 V HA -0.335 3.784 4.120 -0.001 0.000 0.235 338 V C 3.043 178.840 176.094 -0.495 0.000 1.026 338 V CA 2.709 64.724 62.300 -0.475 0.000 0.990 338 V CB -1.154 30.226 31.823 -0.738 0.000 0.640 338 V HN 0.300 nan 8.190 nan 0.000 0.463 339 V N -0.279 119.427 119.914 -0.347 0.000 2.257 339 V HA -0.431 3.688 4.120 -0.001 0.000 0.257 339 V C 2.189 178.450 176.094 0.279 0.000 1.077 339 V CA 2.806 65.176 62.300 0.117 0.000 1.063 339 V CB -1.538 30.393 31.823 0.179 0.000 0.664 339 V HN 0.721 nan 8.190 nan 0.000 0.450 340 E N 0.067 120.386 120.200 0.198 0.000 2.065 340 E HA -0.341 4.008 4.350 -0.001 0.000 0.201 340 E C 2.242 179.056 176.600 0.357 0.000 1.016 340 E CA 2.010 58.556 56.400 0.243 0.000 0.818 340 E CB -0.574 29.223 29.700 0.161 0.000 0.749 340 E HN 0.933 nan 8.360 nan 0.000 0.453 341 H N -0.957 118.260 119.070 0.244 0.000 2.387 341 H HA -0.156 4.400 4.556 -0.001 0.000 0.299 341 H C 1.548 177.087 175.328 0.351 0.000 1.090 341 H CA 1.194 57.405 56.048 0.271 0.000 1.332 341 H CB 0.099 30.056 29.762 0.326 0.000 1.386 341 H HN 0.207 nan 8.280 nan 0.000 0.516 342 W N 0.803 122.094 121.300 -0.015 0.000 2.481 342 W HA 0.001 4.660 4.660 -0.002 0.000 0.293 342 W C 2.486 179.000 176.519 -0.009 0.000 1.201 342 W CA 0.050 57.272 57.345 -0.205 0.000 1.328 342 W CB -0.964 28.270 29.460 -0.375 0.000 1.112 342 W HN 0.171 nan 8.180 nan 0.000 0.546 343 L N -0.069 121.460 121.223 0.509 0.000 1.976 343 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 343 L C 1.386 178.465 176.870 0.348 0.000 1.071 343 L CA 1.603 56.731 54.840 0.480 0.000 0.746 343 L CB -0.905 41.398 42.059 0.407 0.000 0.890 343 L HN -0.004 nan 8.230 nan 0.000 0.432 344 H N 0.472 119.672 119.070 0.217 0.000 3.253 344 H HA 0.345 4.901 4.556 -0.001 0.000 0.250 344 H C -0.683 174.725 175.328 0.134 0.000 1.051 344 H CA 0.067 56.211 56.048 0.159 0.000 1.458 344 H CB -0.054 29.802 29.762 0.157 0.000 1.549 344 H HN 0.426 nan 8.280 nan 0.000 0.506 345 A N 4.589 127.578 122.820 0.282 0.000 2.590 345 A HA 0.392 4.711 4.320 -0.001 0.000 0.294 345 A C -0.667 176.976 177.584 0.098 0.000 1.046 345 A CA -0.175 51.921 52.037 0.098 0.000 0.684 345 A CB 1.516 20.505 19.000 -0.018 0.000 1.279 345 A HN 0.896 nan 8.150 nan 0.000 0.415 354 S N 0.108 115.847 115.700 0.064 0.000 2.531 354 S HA 0.440 4.909 4.470 -0.001 0.000 0.279 354 S C -0.173 174.470 174.600 0.071 0.000 1.305 354 S CA -0.341 57.905 58.200 0.078 0.000 1.058 354 S CB 0.544 63.807 63.200 0.105 0.000 0.899 354 S HN 0.259 nan 8.310 nan 0.000 0.493 355 V N 4.530 124.484 119.914 0.067 0.000 2.843 355 V HA 0.262 4.381 4.120 -0.001 0.000 0.305 355 V C 0.964 177.103 176.094 0.075 0.000 1.065 355 V CA -0.221 62.114 62.300 0.059 0.000 1.116 355 V CB 0.570 32.424 31.823 0.051 0.000 0.968 355 V HN 1.054 nan 8.190 nan 0.000 0.487 356 A N 6.151 129.005 122.820 0.057 0.000 2.526 356 A HA 0.237 4.556 4.320 -0.001 0.000 0.267 356 A C -0.075 177.570 177.584 0.102 0.000 1.095 356 A CA 0.106 52.181 52.037 0.064 0.000 0.775 356 A CB -0.551 18.456 19.000 0.010 0.000 1.036 356 A HN 0.775 nan 8.150 nan 0.000 0.510 357 L N 5.817 127.125 121.223 0.141 0.000 2.380 357 L HA 0.350 4.689 4.340 -0.001 0.000 0.273 357 L C -1.660 175.301 176.870 0.151 0.000 1.138 357 L CA -1.524 53.409 54.840 0.155 0.000 0.832 357 L CB 1.567 43.723 42.059 0.162 0.000 1.124 357 L HN 0.559 nan 8.230 nan 0.000 0.454 358 P HA 0.312 nan 4.420 nan 0.000 0.285 358 P C -1.450 175.860 177.300 0.017 0.000 1.280 358 P CA -0.741 62.405 63.100 0.076 0.000 0.862 358 P CB 2.417 34.143 31.700 0.044 0.000 1.153 359 L N 2.824 124.007 121.223 -0.068 0.000 2.349 359 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 359 L C -0.518 176.209 176.870 -0.238 0.000 0.996 359 L CA -0.144 54.606 54.840 -0.150 0.000 0.825 359 L CB 0.760 42.715 42.059 -0.173 0.000 1.243 359 L HN 0.502 nan 8.230 nan 0.000 0.412 360 N N 4.328 122.843 118.700 -0.309 0.000 2.405 360 N HA 0.534 5.273 4.740 -0.001 0.000 0.285 360 N C -1.246 174.066 175.510 -0.330 0.000 1.262 360 N CA -0.805 52.055 53.050 -0.318 0.000 0.773 360 N CB 1.239 39.514 38.487 -0.353 0.000 1.490 360 N HN 0.207 nan 8.380 nan 0.000 0.486 361 I N 0.949 121.354 120.570 -0.276 0.000 2.416 361 I HA 0.153 4.322 4.170 -0.001 0.000 0.288 361 I C 0.824 176.840 176.117 -0.168 0.000 1.051 361 I CA 0.113 61.238 61.300 -0.291 0.000 1.375 361 I CB -0.588 37.300 38.000 -0.187 0.000 1.407 361 I HN 0.906 nan 8.210 nan 0.000 0.516 362 N N 6.241 124.827 118.700 -0.190 0.000 2.702 362 N HA -0.251 4.488 4.740 -0.001 0.000 0.255 362 N C 0.309 175.803 175.510 -0.027 0.000 0.983 362 N CA 0.691 53.667 53.050 -0.124 0.000 0.768 362 N CB -0.628 37.912 38.487 0.090 0.000 0.918 362 N HN 0.779 nan 8.380 nan 0.000 0.540 363 H N -3.565 115.531 119.070 0.044 0.000 3.641 363 H HA -0.203 4.353 4.556 -0.000 0.000 0.193 363 H C -0.363 174.973 175.328 0.013 0.000 1.013 363 H CA 1.232 57.336 56.048 0.094 0.000 1.212 363 H CB -1.353 28.518 29.762 0.183 0.000 1.089 363 H HN 0.496 nan 8.280 nan 0.000 0.339 364 D N 2.764 123.194 120.400 0.050 0.000 2.348 364 D HA -0.007 4.633 4.640 -0.001 0.000 0.259 364 D C 1.145 177.422 176.300 -0.037 0.000 1.296 364 D CA 0.163 54.179 54.000 0.028 0.000 0.931 364 D CB 0.325 41.142 40.800 0.028 0.000 1.067 364 D HN 0.409 nan 8.370 nan 0.000 0.503 365 D N 1.381 121.770 120.400 -0.018 0.000 2.411 365 D HA -0.157 4.482 4.640 -0.001 0.000 0.226 365 D C 1.161 177.427 176.300 -0.056 0.000 0.988 365 D CA 0.565 54.539 54.000 -0.043 0.000 0.938 365 D CB -0.142 40.664 40.800 0.010 0.000 0.883 365 D HN 0.348 nan 8.370 nan 0.000 0.525 366 T N -3.927 110.583 114.554 -0.074 0.000 3.092 366 T HA 0.529 4.878 4.350 -0.001 0.000 0.258 366 T C 0.896 175.448 174.700 -0.247 0.000 1.031 366 T CA -0.156 61.863 62.100 -0.134 0.000 0.925 366 T CB 0.499 69.290 68.868 -0.128 0.000 1.036 366 T HN 0.186 nan 8.240 nan 0.000 0.544 367 A N 1.257 124.004 122.820 -0.121 0.000 3.105 367 A HA 0.675 4.994 4.320 -0.001 0.000 0.297 367 A C 0.037 177.728 177.584 0.177 0.000 0.977 367 A CA -0.487 51.580 52.037 0.051 0.000 1.020 367 A CB 0.054 19.148 19.000 0.155 0.000 1.098 367 A HN 0.355 nan 8.150 nan 0.000 0.497 368 V N 0.976 120.972 119.914 0.136 0.000 2.614 368 V HA 0.181 4.300 4.120 -0.001 0.000 0.291 368 V C 1.474 177.580 176.094 0.019 0.000 1.049 368 V CA 0.628 62.938 62.300 0.016 0.000 1.038 368 V CB 1.244 33.072 31.823 0.008 0.000 0.980 368 V HN 0.704 nan 8.190 nan 0.000 0.481 369 V N 0.999 120.766 119.914 -0.245 0.000 3.572 369 V HA 0.797 4.917 4.120 -0.001 0.000 0.260 369 V C 0.676 176.623 176.094 -0.245 0.000 1.324 369 V CA 1.003 63.033 62.300 -0.451 0.000 1.068 369 V CB 0.080 31.266 31.823 -1.063 0.000 0.837 369 V HN 1.081 nan 8.190 nan 0.000 0.450 370 G N 0.460 109.161 108.800 -0.165 0.000 2.539 370 G HA2 0.451 4.411 3.960 -0.001 0.000 0.138 370 G HA3 0.451 4.411 3.960 -0.001 0.000 0.138 370 G C -1.157 173.746 174.900 0.005 0.000 1.148 370 G CA 0.037 45.094 45.100 -0.071 0.000 1.057 370 G HN 1.007 nan 8.290 nan 0.000 0.511 371 H N -1.323 117.704 119.070 -0.073 0.000 2.990 371 H HA 0.696 5.251 4.556 -0.001 0.000 0.343 371 H C -1.230 174.085 175.328 -0.022 0.000 1.270 371 H CA -0.752 55.278 56.048 -0.030 0.000 1.118 371 H CB 1.205 30.969 29.762 0.003 0.000 1.861 371 H HN 0.536 nan 8.280 nan 0.000 0.544 372 V N 1.220 121.153 119.914 0.032 0.000 2.530 372 V HA 0.304 4.423 4.120 -0.001 0.000 0.282 372 V C 1.409 177.596 176.094 0.155 0.000 1.048 372 V CA 0.291 62.590 62.300 -0.001 0.000 0.997 372 V CB 0.574 32.433 31.823 0.059 0.000 0.987 372 V HN 0.986 nan 8.190 nan 0.000 0.477 373 A N 3.554 126.422 122.820 0.079 0.000 2.081 373 A HA 0.715 5.035 4.320 -0.001 0.000 0.214 373 A C 0.975 178.756 177.584 0.327 0.000 1.158 373 A CA 0.947 53.161 52.037 0.294 0.000 0.724 373 A CB 0.065 19.224 19.000 0.264 0.000 0.826 373 A HN 1.440 nan 8.150 nan 0.000 0.463 374 A N -1.686 121.286 122.820 0.254 0.000 2.583 374 A HA 0.680 4.999 4.320 -0.001 0.000 0.292 374 A C -1.095 176.605 177.584 0.193 0.000 1.045 374 A CA -0.481 51.708 52.037 0.253 0.000 0.672 374 A CB 0.495 19.713 19.000 0.363 0.000 1.283 374 A HN 0.178 nan 8.150 nan 0.000 0.419 375 M N 0.287 119.987 119.600 0.167 0.000 2.531 375 M HA 0.671 5.150 4.480 -0.001 0.000 0.286 375 M C -0.945 175.435 176.300 0.133 0.000 1.232 375 M CA -0.467 54.911 55.300 0.130 0.000 0.877 375 M CB 2.671 35.309 32.600 0.063 0.000 1.726 375 M HN 0.862 nan 8.290 nan 0.000 0.463 376 Q N 0.482 120.358 119.800 0.127 0.000 2.386 376 Q HA 0.468 4.808 4.340 -0.001 0.000 0.274 376 Q C -1.716 174.335 176.000 0.086 0.000 1.011 376 Q CA -0.357 55.508 55.803 0.105 0.000 0.867 376 Q CB 2.510 31.301 28.738 0.089 0.000 1.409 376 Q HN 0.725 nan 8.270 nan 0.000 0.395 377 S N 1.741 117.494 115.700 0.087 0.000 2.523 377 S HA 0.640 5.110 4.470 -0.001 0.000 0.275 377 S C -0.226 174.417 174.600 0.073 0.000 1.281 377 S CA -0.177 58.081 58.200 0.096 0.000 1.050 377 S CB 0.695 63.978 63.200 0.138 0.000 0.937 377 S HN 0.606 nan 8.310 nan 0.000 0.492 378 V N 1.975 121.914 119.914 0.042 0.000 3.087 378 V HA 0.619 4.738 4.120 -0.001 0.000 0.311 378 V C 1.347 177.475 176.094 0.057 0.000 1.333 378 V CA -1.034 61.289 62.300 0.039 0.000 1.054 378 V CB 1.134 32.977 31.823 0.034 0.000 1.123 378 V HN 0.601 nan 8.190 nan 0.000 0.473 379 R N 0.434 120.971 120.500 0.061 0.000 2.119 379 R HA -0.149 4.190 4.340 -0.001 0.000 0.246 379 R C 1.180 177.530 176.300 0.083 0.000 1.146 379 R CA 2.788 58.935 56.100 0.080 0.000 0.962 379 R CB -0.863 29.486 30.300 0.082 0.000 0.863 379 R HN 0.971 nan 8.270 nan 0.000 0.442 380 D N -2.004 118.388 120.400 -0.013 0.000 2.500 380 D HA 0.311 4.951 4.640 -0.001 0.000 0.217 380 D C 0.360 176.251 176.300 -0.682 0.000 1.159 380 D CA 0.537 54.473 54.000 -0.106 0.000 0.828 380 D CB 1.306 42.182 40.800 0.127 0.000 1.039 380 D HN 0.393 nan 8.370 nan 0.000 0.512 381 G N 0.143 108.214 108.800 -1.215 0.000 2.343 381 G HA2 0.251 4.210 3.960 -0.001 0.000 0.289 381 G HA3 0.251 4.210 3.960 -0.001 0.000 0.289 381 G C -2.050 172.022 174.900 -1.380 0.000 1.295 381 G CA -1.149 42.661 45.100 -2.149 0.000 0.869 381 G HN 0.084 nan 8.290 nan 0.000 0.522 382 L N -0.010 120.616 121.223 -0.994 0.000 2.371 382 L HA 0.883 5.223 4.340 -0.001 0.000 0.272 382 L C -0.884 175.870 176.870 -0.193 0.000 1.124 382 L CA -0.854 53.742 54.840 -0.406 0.000 0.816 382 L CB 0.909 42.800 42.059 -0.279 0.000 1.129 382 L HN 0.639 nan 8.230 nan 0.000 0.448 383 F N 5.521 125.401 119.950 -0.117 0.000 2.557 383 F HA 0.553 5.079 4.527 -0.001 0.000 0.316 383 F C -0.540 175.234 175.800 -0.044 0.000 1.141 383 F CA -0.946 57.077 58.000 0.038 0.000 0.922 383 F CB 1.237 40.333 39.000 0.161 0.000 1.194 383 F HN 0.852 nan 8.300 nan 0.000 0.443 384 C N 7.133 126.374 119.300 -0.099 0.000 2.707 384 C HA 0.848 5.308 4.460 -0.001 0.000 0.313 384 C C -1.920 173.045 174.990 -0.042 0.000 1.209 384 C CA -0.900 58.126 59.018 0.013 0.000 1.635 384 C CB 1.507 29.206 27.740 -0.068 0.000 2.206 384 C HN 0.902 nan 8.230 nan 0.000 0.485 385 L N 4.170 125.452 121.223 0.099 0.000 2.345 385 L HA 0.697 5.036 4.340 -0.001 0.000 0.274 385 L C 0.289 177.170 176.870 0.018 0.000 0.999 385 L CA 0.552 55.439 54.840 0.079 0.000 0.849 385 L CB 0.622 42.773 42.059 0.153 0.000 1.220 385 L HN 1.217 nan 8.230 nan 0.000 0.422 386 G N 3.212 111.969 108.800 -0.072 0.000 2.491 386 G HA2 0.501 4.460 3.960 -0.001 0.000 0.327 386 G HA3 0.501 4.460 3.960 -0.001 0.000 0.327 386 G C -1.134 173.592 174.900 -0.290 0.000 1.189 386 G CA -0.404 44.594 45.100 -0.171 0.000 0.956 386 G HN 0.679 nan 8.290 nan 0.000 0.491 387 C N 0.989 119.971 119.300 -0.530 0.000 2.364 387 C HA 0.610 5.069 4.460 -0.001 0.000 0.324 387 C C -0.273 174.423 174.990 -0.490 0.000 1.234 387 C CA -0.614 58.003 59.018 -0.667 0.000 1.417 387 C CB 0.064 27.352 27.740 -0.754 0.000 2.101 387 C HN 0.513 nan 8.230 nan 0.000 0.466 388 V N 7.206 126.907 119.914 -0.355 0.000 2.389 388 V HA 0.350 4.470 4.120 -0.001 0.000 0.264 388 V C 1.272 177.266 176.094 -0.167 0.000 1.049 388 V CA 0.599 62.763 62.300 -0.226 0.000 0.932 388 V CB 0.749 32.507 31.823 -0.109 0.000 1.011 388 V HN 1.025 nan 8.190 nan 0.000 0.475 389 T N -0.230 114.253 114.554 -0.118 0.000 2.964 389 T HA 0.057 4.406 4.350 -0.001 0.000 0.249 389 T C 1.155 175.850 174.700 -0.008 0.000 1.000 389 T CA 0.537 62.608 62.100 -0.048 0.000 0.992 389 T CB 0.124 68.989 68.868 -0.004 0.000 1.087 389 T HN 0.558 nan 8.240 nan 0.000 0.489 390 S N 3.860 119.552 115.700 -0.014 0.000 3.631 390 S HA 0.024 4.493 4.470 -0.001 0.000 0.431 390 S C -1.388 173.229 174.600 0.028 0.000 1.132 390 S CA -0.739 57.473 58.200 0.020 0.000 1.188 390 S CB 0.164 63.360 63.200 -0.008 0.000 0.805 390 S HN 0.183 nan 8.310 nan 0.000 0.526 391 P HA -0.104 nan 4.420 nan 0.000 0.218 391 P C 1.426 178.720 177.300 -0.009 0.000 1.148 391 P CA 1.076 64.179 63.100 0.005 0.000 0.822 391 P CB 0.143 31.851 31.700 0.014 0.000 0.784 392 R N -1.850 118.667 120.500 0.029 0.000 2.062 392 R HA -0.076 4.264 4.340 -0.001 0.000 0.229 392 R C 2.272 178.510 176.300 -0.103 0.000 1.128 392 R CA 1.173 57.297 56.100 0.040 0.000 0.960 392 R CB -1.299 29.128 30.300 0.212 0.000 0.855 392 R HN 0.234 nan 8.270 nan 0.000 0.432 393 F N 2.135 121.800 119.950 -0.475 0.000 2.069 393 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 393 F C 2.067 177.621 175.800 -0.411 0.000 1.113 393 F CA 1.471 58.980 58.000 -0.819 0.000 1.214 393 F CB -0.436 37.980 39.000 -0.973 0.000 0.978 393 F HN -0.122 nan 8.300 nan 0.000 0.474 394 L N 0.135 121.203 121.223 -0.258 0.000 2.079 394 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 394 L C 2.492 179.170 176.870 -0.319 0.000 1.081 394 L CA 1.785 56.452 54.840 -0.287 0.000 0.752 394 L CB -0.810 41.193 42.059 -0.094 0.000 0.896 394 L HN 0.238 nan 8.230 nan 0.000 0.433 395 E N 0.961 121.017 120.200 -0.239 0.000 2.051 395 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 395 E C 1.981 178.421 176.600 -0.267 0.000 0.991 395 E CA 1.513 57.792 56.400 -0.201 0.000 0.799 395 E CB -0.218 29.408 29.700 -0.124 0.000 0.748 395 E HN 0.423 nan 8.360 nan 0.000 0.449 396 I N -0.260 120.117 120.570 -0.322 0.000 2.076 396 I HA -0.287 3.882 4.170 -0.001 0.000 0.237 396 I C 2.325 178.149 176.117 -0.488 0.000 1.059 396 I CA 1.247 62.338 61.300 -0.349 0.000 1.317 396 I CB -0.658 37.141 38.000 -0.334 0.000 1.037 396 I HN 0.001 nan 8.210 nan 0.000 0.398 397 V N 0.879 120.395 119.914 -0.663 0.000 2.511 397 V HA -0.331 3.788 4.120 -0.001 0.000 0.257 397 V C 2.580 178.261 176.094 -0.689 0.000 1.088 397 V CA 2.037 63.863 62.300 -0.790 0.000 1.098 397 V CB -0.946 30.430 31.823 -0.745 0.000 0.674 397 V HN 0.423 nan 8.190 nan 0.000 0.470 398 R N -0.545 119.678 120.500 -0.462 0.000 2.200 398 R HA -0.005 4.335 4.340 -0.001 0.000 0.208 398 R C 2.416 178.533 176.300 -0.305 0.000 1.033 398 R CA 0.746 56.646 56.100 -0.333 0.000 1.000 398 R CB 0.056 30.215 30.300 -0.236 0.000 0.906 398 R HN 0.452 nan 8.270 nan 0.000 0.462 399 R N -0.692 119.614 120.500 -0.322 0.000 2.173 399 R HA 0.145 4.484 4.340 -0.001 0.000 0.208 399 R C 2.102 178.224 176.300 -0.297 0.000 1.035 399 R CA 0.865 56.813 56.100 -0.254 0.000 1.004 399 R CB 0.073 30.247 30.300 -0.209 0.000 0.917 399 R HN 0.108 nan 8.270 nan 0.000 0.462 400 A N 1.077 123.617 122.820 -0.466 0.000 1.929 400 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 400 A C 2.152 179.435 177.584 -0.501 0.000 1.176 400 A CA 1.657 53.371 52.037 -0.538 0.000 0.628 400 A CB -0.497 17.961 19.000 -0.903 0.000 0.816 400 A HN 0.373 nan 8.150 nan 0.000 0.444 401 S N 0.130 115.461 115.700 -0.615 0.000 2.368 401 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 401 S C 1.514 176.048 174.600 -0.110 0.000 1.030 401 S CA 1.391 59.441 58.200 -0.251 0.000 0.999 401 S CB -0.455 62.615 63.200 -0.216 0.000 0.844 401 S HN 0.515 nan 8.310 nan 0.000 0.459 402 E N 1.411 121.524 120.200 -0.146 0.000 2.265 402 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 402 E C 0.685 177.247 176.600 -0.063 0.000 0.996 402 E CA 0.778 57.123 56.400 -0.091 0.000 0.832 402 E CB -0.102 29.538 29.700 -0.100 0.000 0.756 402 E HN 0.494 nan 8.360 nan 0.000 0.491 403 K N 0.656 121.015 120.400 -0.069 0.000 2.814 403 K HA 0.171 4.490 4.320 -0.001 0.000 0.213 403 K C -0.088 176.516 176.600 0.008 0.000 1.113 403 K CA -0.124 56.142 56.287 -0.035 0.000 1.145 403 K CB 0.640 33.110 32.500 -0.051 0.000 0.948 403 K HN -0.127 nan 8.250 nan 0.000 0.464 404 S N 0.357 116.075 115.700 0.030 0.000 2.707 404 S HA 0.226 4.695 4.470 -0.001 0.000 0.303 404 S C 0.786 175.405 174.600 0.031 0.000 1.132 404 S CA -0.454 57.783 58.200 0.062 0.000 1.046 404 S CB 1.672 64.964 63.200 0.153 0.000 1.004 404 S HN 0.149 nan 8.310 nan 0.000 0.483 405 E N 3.254 123.463 120.200 0.016 0.000 2.077 405 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 405 E C 1.661 178.263 176.600 0.004 0.000 0.989 405 E CA 1.444 57.847 56.400 0.006 0.000 0.800 405 E CB -0.203 29.497 29.700 -0.000 0.000 0.746 405 E HN 0.710 nan 8.360 nan 0.000 0.452 406 L N -0.397 120.825 121.223 -0.001 0.000 1.989 406 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 406 L C 2.223 179.095 176.870 0.004 0.000 1.071 406 L CA 1.614 56.448 54.840 -0.010 0.000 0.749 406 L CB -0.704 41.333 42.059 -0.037 0.000 0.890 406 L HN 0.080 nan 8.230 nan 0.000 0.431 407 V N -1.073 118.852 119.914 0.019 0.000 2.407 407 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 407 V C 2.770 178.878 176.094 0.023 0.000 1.055 407 V CA 1.784 64.103 62.300 0.032 0.000 1.049 407 V CB -0.864 30.999 31.823 0.067 0.000 0.662 407 V HN 0.662 nan 8.190 nan 0.000 0.455 408 S N -0.197 115.512 115.700 0.016 0.000 2.387 408 S HA -0.264 4.205 4.470 -0.001 0.000 0.230 408 S C 2.108 176.714 174.600 0.009 0.000 1.035 408 S CA 1.711 59.916 58.200 0.008 0.000 1.014 408 S CB -0.326 62.876 63.200 0.004 0.000 0.836 408 S HN 0.590 nan 8.310 nan 0.000 0.466 409 R N 0.508 121.015 120.500 0.011 0.000 2.280 409 R HA 0.148 4.487 4.340 -0.001 0.000 0.207 409 R C 1.466 177.777 176.300 0.019 0.000 1.043 409 R CA 0.430 56.536 56.100 0.011 0.000 1.006 409 R CB -0.618 29.686 30.300 0.007 0.000 0.885 409 R HN 0.551 nan 8.270 nan 0.000 0.467 410 G N 1.037 109.855 108.800 0.031 0.000 2.804 410 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.230 410 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.230 410 G C -2.476 172.464 174.900 0.067 0.000 1.386 410 G CA -0.876 44.255 45.100 0.052 0.000 0.875 410 G HN 0.083 nan 8.290 nan 0.000 0.557 411 P HA 0.524 nan 4.420 nan 0.000 0.293 411 P C 0.427 177.733 177.300 0.011 0.000 1.298 411 P CA 0.117 63.260 63.100 0.072 0.000 0.757 411 P CB 0.381 32.130 31.700 0.082 0.000 1.262 412 V N -4.355 115.541 119.914 -0.030 0.000 3.093 412 V HA 0.516 4.635 4.120 -0.001 0.000 0.320 412 V C 1.215 177.286 176.094 -0.038 0.000 1.093 412 V CA 0.093 62.374 62.300 -0.031 0.000 1.016 412 V CB 0.214 32.015 31.823 -0.038 0.000 1.096 412 V HN 0.864 nan 8.190 nan 0.000 0.452 413 S N 0.857 116.541 115.700 -0.028 0.000 4.117 413 S HA -0.278 4.191 4.470 -0.001 0.000 0.538 413 S C -0.066 174.522 174.600 -0.021 0.000 0.983 413 S CA 2.047 60.233 58.200 -0.023 0.000 3.437 413 S CB -3.264 59.920 63.200 -0.026 0.000 2.298 413 S HN 1.133 nan 8.310 nan 0.000 0.460 414 P HA 0.500 nan 4.420 nan 0.000 0.280 414 P C -0.114 177.172 177.300 -0.023 0.000 1.431 414 P CA -0.271 62.820 63.100 -0.015 0.000 1.058 414 P CB 0.011 31.707 31.700 -0.007 0.000 1.521 415 L N 1.724 122.918 121.223 -0.048 0.000 2.410 415 L HA 0.141 4.480 4.340 -0.001 0.000 0.273 415 L C 1.094 177.947 176.870 -0.029 0.000 1.152 415 L CA -0.232 54.556 54.840 -0.086 0.000 0.855 415 L CB 0.855 42.774 42.059 -0.232 0.000 1.129 415 L HN 0.166 nan 8.230 nan 0.000 0.463 416 Q N 4.411 124.212 119.800 0.002 0.000 2.306 416 Q HA 0.428 4.767 4.340 -0.001 0.000 0.241 416 Q C -2.510 173.562 176.000 0.119 0.000 0.948 416 Q CA -1.927 53.899 55.803 0.039 0.000 0.886 416 Q CB 0.422 29.168 28.738 0.014 0.000 1.227 416 Q HN 0.324 nan 8.270 nan 0.000 0.457 417 P HA 0.036 nan 4.420 nan 0.000 0.269 417 P C -1.025 176.301 177.300 0.045 0.000 1.215 417 P CA 0.248 63.403 63.100 0.091 0.000 0.780 417 P CB 0.413 32.136 31.700 0.038 0.000 0.898 418 D N 1.365 121.754 120.400 -0.018 0.000 2.881 418 D HA 0.013 4.652 4.640 -0.001 0.000 0.238 418 D C 0.624 176.825 176.300 -0.164 0.000 1.368 418 D CA -0.196 53.718 54.000 -0.144 0.000 0.871 418 D CB 0.398 41.005 40.800 -0.322 0.000 1.516 418 D HN 0.106 nan 8.370 nan 0.000 0.544 419 K N -0.049 120.295 120.400 -0.093 0.000 2.000 419 K HA -0.149 4.170 4.320 -0.001 0.000 0.218 419 K C 1.878 178.428 176.600 -0.085 0.000 1.053 419 K CA 1.554 57.799 56.287 -0.069 0.000 0.946 419 K CB -0.137 32.324 32.500 -0.065 0.000 0.723 419 K HN 0.172 nan 8.250 nan 0.000 0.446 420 V N 1.572 121.412 119.914 -0.123 0.000 2.278 420 V HA -0.264 3.855 4.120 -0.001 0.000 0.251 420 V C 2.488 178.495 176.094 -0.146 0.000 1.062 420 V CA 1.804 64.024 62.300 -0.134 0.000 1.038 420 V CB -0.469 31.265 31.823 -0.150 0.000 0.646 420 V HN 0.139 nan 8.190 nan 0.000 0.447 421 V N -0.291 119.490 119.914 -0.221 0.000 2.255 421 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 421 V C 2.417 178.352 176.094 -0.265 0.000 1.051 421 V CA 2.326 64.451 62.300 -0.293 0.000 1.018 421 V CB -0.708 30.809 31.823 -0.509 0.000 0.641 421 V HN 0.635 nan 8.190 nan 0.000 0.445 422 E N -0.676 119.382 120.200 -0.237 0.000 2.058 422 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 422 E C 2.053 178.606 176.600 -0.079 0.000 0.997 422 E CA 1.772 58.119 56.400 -0.088 0.000 0.801 422 E CB -0.304 29.385 29.700 -0.018 0.000 0.746 422 E HN 0.598 nan 8.360 nan 0.000 0.450 423 F N 1.532 121.369 119.950 -0.189 0.000 2.046 423 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 423 F C 2.070 177.714 175.800 -0.261 0.000 1.123 423 F CA 1.479 59.359 58.000 -0.200 0.000 1.199 423 F CB -0.247 38.630 39.000 -0.205 0.000 0.972 423 F HN -0.088 nan 8.300 nan 0.000 0.474 424 L N -0.580 120.540 121.223 -0.171 0.000 2.081 424 L HA -0.298 4.041 4.340 -0.001 0.000 0.212 424 L C 2.513 179.100 176.870 -0.473 0.000 1.080 424 L CA 1.560 56.153 54.840 -0.411 0.000 0.754 424 L CB -0.990 40.523 42.059 -0.910 0.000 0.893 424 L HN 0.110 nan 8.230 nan 0.000 0.433 425 S N -0.165 115.363 115.700 -0.286 0.000 2.383 425 S HA -0.146 4.323 4.470 -0.001 0.000 0.229 425 S C 1.928 176.524 174.600 -0.006 0.000 1.030 425 S CA 1.384 59.658 58.200 0.123 0.000 1.002 425 S CB -0.499 62.811 63.200 0.183 0.000 0.829 425 S HN 0.643 nan 8.310 nan 0.000 0.467 426 G N 0.256 108.933 108.800 -0.205 0.000 2.494 426 G HA2 0.000 3.960 3.960 -0.001 0.000 0.216 426 G HA3 0.000 3.960 3.960 -0.001 0.000 0.216 426 G C 1.478 176.140 174.900 -0.397 0.000 1.140 426 G CA 0.576 45.521 45.100 -0.259 0.000 0.801 426 G HN 0.498 nan 8.290 nan 0.000 0.536 427 S N -0.223 115.079 115.700 -0.664 0.000 2.348 427 S HA 0.060 4.529 4.470 -0.001 0.000 0.219 427 S C 0.667 174.739 174.600 -0.879 0.000 1.033 427 S CA 0.473 58.092 58.200 -0.968 0.000 0.974 427 S CB -0.222 62.041 63.200 -1.562 0.000 0.868 427 S HN 0.456 nan 8.310 nan 0.000 0.459 428 Y N 0.864 121.179 120.300 0.024 0.000 2.696 428 Y HA 0.572 5.121 4.550 -0.001 0.000 0.378 428 Y C 1.332 177.344 175.900 0.187 0.000 1.012 428 Y CA -0.602 57.573 58.100 0.126 0.000 1.396 428 Y CB -0.302 38.272 38.460 0.190 0.000 1.415 428 Y HN 0.206 nan 8.280 nan 0.000 0.569 429 A N 0.602 123.513 122.820 0.152 0.000 2.032 429 A HA -0.030 4.289 4.320 -0.001 0.000 0.221 429 A C 1.549 179.193 177.584 0.100 0.000 1.165 429 A CA 1.565 53.676 52.037 0.124 0.000 0.645 429 A CB -0.618 18.412 19.000 0.051 0.000 0.807 429 A HN 0.610 nan 8.150 nan 0.000 0.453 430 G N -2.103 106.765 108.800 0.114 0.000 2.489 430 G HA2 0.539 4.499 3.960 -0.001 0.000 0.327 430 G HA3 0.539 4.499 3.960 -0.001 0.000 0.327 430 G C -1.204 173.726 174.900 0.050 0.000 1.189 430 G CA -0.517 44.625 45.100 0.070 0.000 0.962 430 G HN 0.089 nan 8.290 nan 0.000 0.486 431 L N 0.250 121.474 121.223 0.001 0.000 2.334 431 L HA 0.751 5.091 4.340 -0.001 0.000 0.276 431 L C 0.212 177.076 176.870 -0.010 0.000 1.014 431 L CA -0.658 54.161 54.840 -0.035 0.000 0.815 431 L CB 2.068 44.066 42.059 -0.102 0.000 1.268 431 L HN 0.486 nan 8.230 nan 0.000 0.428 432 S N 2.774 118.467 115.700 -0.011 0.000 2.614 432 S HA 0.612 5.081 4.470 -0.001 0.000 0.288 432 S C -1.413 173.222 174.600 0.059 0.000 1.137 432 S CA -0.507 57.719 58.200 0.044 0.000 0.992 432 S CB 0.885 64.141 63.200 0.095 0.000 1.026 432 S HN 0.453 nan 8.310 nan 0.000 0.486 433 L N 5.685 126.937 121.223 0.048 0.000 2.276 433 L HA 0.660 4.999 4.340 -0.001 0.000 0.286 433 L C 0.389 177.299 176.870 0.067 0.000 1.061 433 L CA 0.291 55.148 54.840 0.027 0.000 0.807 433 L CB 1.081 43.113 42.059 -0.045 0.000 1.177 433 L HN 0.767 nan 8.230 nan 0.000 0.429 454 P HA -0.043 nan 4.420 nan 0.000 0.214 454 P C 0.324 177.614 177.300 -0.017 0.000 1.163 454 P CA 1.263 64.202 63.100 -0.269 0.000 0.889 454 P CB -0.140 31.254 31.700 -0.510 0.000 0.790 455 F N 1.444 121.457 119.950 0.105 0.000 2.494 455 F HA 0.172 4.698 4.527 -0.001 0.000 0.351 455 F C 1.794 177.619 175.800 0.042 0.000 1.205 455 F CA -0.496 57.554 58.000 0.084 0.000 1.125 455 F CB -0.386 38.680 39.000 0.111 0.000 1.268 455 F HN -0.100 nan 8.300 nan 0.000 0.593 456 K N 2.198 122.690 120.400 0.153 0.000 2.062 456 K HA -0.006 4.314 4.320 -0.001 0.000 0.205 456 K C 0.327 177.012 176.600 0.142 0.000 1.051 456 K CA 1.166 57.498 56.287 0.074 0.000 0.941 456 K CB -0.020 32.458 32.500 -0.037 0.000 0.719 456 K HN 0.771 nan 8.250 nan 0.000 0.440 457 H N -3.248 115.907 119.070 0.142 0.000 2.984 457 H HA 0.235 4.791 4.556 -0.001 0.000 0.298 457 H C -1.692 173.672 175.328 0.060 0.000 1.378 457 H CA -1.079 55.024 56.048 0.092 0.000 1.241 457 H CB 0.563 30.366 29.762 0.068 0.000 1.894 457 H HN -0.229 nan 8.280 nan 0.000 0.511 458 V N 0.913 120.985 119.914 0.263 0.000 2.532 458 V HA 0.734 4.853 4.120 -0.001 0.000 0.295 458 V C 0.315 176.481 176.094 0.120 0.000 1.041 458 V CA -0.074 62.307 62.300 0.135 0.000 0.926 458 V CB 1.105 32.931 31.823 0.005 0.000 0.992 458 V HN 0.939 nan 8.190 nan 0.000 0.457 459 A N 4.505 127.342 122.820 0.029 0.000 2.386 459 A HA 0.846 5.165 4.320 -0.001 0.000 0.311 459 A C -1.000 176.486 177.584 -0.163 0.000 1.068 459 A CA -0.646 51.302 52.037 -0.147 0.000 0.743 459 A CB 1.133 19.921 19.000 -0.354 0.000 1.258 459 A HN 0.778 nan 8.150 nan 0.000 0.429 460 L N 1.896 122.997 121.223 -0.203 0.000 2.276 460 L HA 0.527 4.866 4.340 -0.001 0.000 0.286 460 L C -0.074 176.725 176.870 -0.119 0.000 1.061 460 L CA -0.396 54.366 54.840 -0.130 0.000 0.807 460 L CB 0.592 42.529 42.059 -0.204 0.000 1.177 460 L HN 0.926 nan 8.230 nan 0.000 0.429 461 C N -0.416 118.945 119.300 0.102 0.000 3.291 461 C HA 0.420 4.879 4.460 -0.001 0.000 0.316 461 C C 1.523 176.693 174.990 0.300 0.000 1.391 461 C CA -0.405 58.738 59.018 0.208 0.000 1.394 461 C CB 1.388 29.181 27.740 0.088 0.000 1.744 461 C HN 0.848 nan 8.230 nan 0.000 0.461 462 S N -0.051 115.796 115.700 0.246 0.000 2.469 462 S HA 0.134 4.603 4.470 -0.001 0.000 0.238 462 S C 0.489 175.140 174.600 0.084 0.000 0.998 462 S CA 1.267 59.536 58.200 0.116 0.000 0.957 462 S CB -0.491 62.745 63.200 0.060 0.000 0.764 462 S HN 2.030 nan 8.310 nan 0.000 0.514 463 V N -1.598 118.377 119.914 0.101 0.000 3.298 463 V HA 0.611 4.731 4.120 -0.001 0.000 0.276 463 V C -0.910 175.236 176.094 0.086 0.000 1.699 463 V CA -0.283 62.065 62.300 0.079 0.000 1.039 463 V CB 1.323 33.181 31.823 0.059 0.000 1.243 463 V HN 0.458 nan 8.190 nan 0.000 0.472 464 G N 1.425 110.269 108.800 0.074 0.000 2.482 464 G HA2 0.605 4.565 3.960 -0.001 0.000 0.317 464 G HA3 0.605 4.565 3.960 -0.001 0.000 0.317 464 G C -0.088 174.852 174.900 0.067 0.000 1.241 464 G CA -0.569 44.577 45.100 0.076 0.000 0.967 464 G HN 0.860 nan 8.290 nan 0.000 0.482 465 R N -0.155 120.386 120.500 0.069 0.000 2.092 465 R HA 0.038 4.377 4.340 -0.001 0.000 0.231 465 R C 1.065 177.389 176.300 0.041 0.000 1.119 465 R CA 0.701 56.831 56.100 0.050 0.000 0.970 465 R CB 0.020 30.350 30.300 0.050 0.000 0.864 465 R HN 0.324 nan 8.270 nan 0.000 0.440 466 R N 1.848 122.376 120.500 0.047 0.000 2.248 466 R HA 0.143 4.482 4.340 -0.001 0.000 0.328 466 R C -0.410 175.927 176.300 0.062 0.000 1.067 466 R CA -0.554 55.572 56.100 0.043 0.000 0.924 466 R CB 0.728 31.047 30.300 0.032 0.000 1.013 466 R HN -0.082 nan 8.270 nan 0.000 0.454 467 R N 0.734 121.282 120.500 0.080 0.000 2.594 467 R HA 0.157 4.497 4.340 -0.001 0.000 0.272 467 R C 1.124 177.521 176.300 0.162 0.000 1.074 467 R CA -0.097 56.088 56.100 0.142 0.000 1.105 467 R CB 0.200 30.616 30.300 0.193 0.000 1.008 467 R HN 0.985 nan 8.270 nan 0.000 0.472 468 G N 0.788 109.692 108.800 0.173 0.000 2.130 468 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 468 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 468 G C 0.645 175.613 174.900 0.112 0.000 0.999 468 G CA 0.469 45.661 45.100 0.152 0.000 0.686 468 G HN 0.551 nan 8.290 nan 0.000 0.515 469 T N 0.122 114.722 114.554 0.077 0.000 3.107 469 T HA 0.232 4.581 4.350 -0.001 0.000 0.249 469 T C 1.187 175.888 174.700 0.002 0.000 1.096 469 T CA 0.349 62.465 62.100 0.028 0.000 1.012 469 T CB -0.157 68.732 68.868 0.034 0.000 0.977 469 T HN 0.672 nan 8.240 nan 0.000 0.527 470 L N 3.236 124.475 121.223 0.025 0.000 2.771 470 L HA 0.220 4.560 4.340 -0.001 0.000 0.278 470 L C 0.348 177.216 176.870 -0.002 0.000 1.175 470 L CA -0.362 54.490 54.840 0.020 0.000 0.973 470 L CB -0.681 41.390 42.059 0.021 0.000 1.286 470 L HN 0.113 nan 8.230 nan 0.000 0.481 471 A N 5.042 127.837 122.820 -0.041 0.000 2.340 471 A HA 0.640 4.960 4.320 -0.001 0.000 0.268 471 A C -0.505 176.964 177.584 -0.192 0.000 1.100 471 A CA -0.476 51.464 52.037 -0.162 0.000 0.803 471 A CB 0.869 19.722 19.000 -0.245 0.000 1.043 471 A HN 0.622 nan 8.150 nan 0.000 0.488 472 V N 2.702 122.479 119.914 -0.230 0.000 2.482 472 V HA 0.329 4.448 4.120 -0.001 0.000 0.295 472 V C -1.413 174.584 176.094 -0.160 0.000 1.026 472 V CA -0.316 61.918 62.300 -0.110 0.000 0.856 472 V CB 1.025 32.861 31.823 0.022 0.000 1.001 472 V HN 0.776 nan 8.190 nan 0.000 0.424 473 Y N 2.664 123.104 120.300 0.233 0.000 2.334 473 Y HA 0.825 5.374 4.550 -0.001 0.000 0.328 473 Y C 0.831 176.934 175.900 0.339 0.000 1.130 473 Y CA -0.210 58.020 58.100 0.215 0.000 1.163 473 Y CB 2.090 40.613 38.460 0.105 0.000 1.207 473 Y HN 0.740 nan 8.280 nan 0.000 0.471 474 G N 1.496 110.557 108.800 0.434 0.000 2.623 474 G HA2 0.349 4.308 3.960 -0.001 0.000 0.290 474 G HA3 0.349 4.308 3.960 -0.001 0.000 0.290 474 G C -0.287 174.739 174.900 0.211 0.000 1.437 474 G CA -0.893 44.422 45.100 0.358 0.000 0.798 474 G HN 0.388 nan 8.290 nan 0.000 0.488 475 R N -0.555 119.963 120.500 0.031 0.000 2.173 475 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 475 R C -0.226 176.095 176.300 0.035 0.000 1.035 475 R CA 0.414 56.552 56.100 0.063 0.000 1.004 475 R CB 0.206 30.477 30.300 -0.049 0.000 0.917 475 R HN 0.571 nan 8.270 nan 0.000 0.462 476 D N 1.029 121.411 120.400 -0.031 0.000 2.425 476 D HA 0.171 4.811 4.640 -0.001 0.000 0.240 476 D C -1.610 174.589 176.300 -0.168 0.000 1.080 476 D CA -2.339 51.574 54.000 -0.144 0.000 0.836 476 D CB 2.024 42.821 40.800 -0.004 0.000 1.125 476 D HN -0.201 nan 8.370 nan 0.000 0.525 477 P HA -0.232 nan 4.420 nan 0.000 0.214 477 P C 1.094 178.282 177.300 -0.187 0.000 1.163 477 P CA 1.045 63.758 63.100 -0.646 0.000 0.889 477 P CB 0.386 31.091 31.700 -1.659 0.000 0.790 478 E N -1.005 119.155 120.200 -0.066 0.000 2.097 478 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 478 E C 1.923 178.600 176.600 0.129 0.000 1.000 478 E CA 1.129 57.609 56.400 0.135 0.000 0.804 478 E CB -0.841 28.978 29.700 0.197 0.000 0.740 478 E HN 0.333 nan 8.360 nan 0.000 0.454 479 W N 1.288 122.579 121.300 -0.015 0.000 2.335 479 W HA -0.257 4.402 4.660 -0.001 0.000 0.311 479 W C 2.356 178.900 176.519 0.042 0.000 1.213 479 W CA 2.813 60.165 57.345 0.011 0.000 1.274 479 W CB -0.546 28.921 29.460 0.011 0.000 1.148 479 W HN 0.012 nan 8.180 nan 0.000 0.498 480 V N 0.375 120.419 119.914 0.216 0.000 2.295 480 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 480 V C 2.193 178.383 176.094 0.159 0.000 1.049 480 V CA 3.246 65.621 62.300 0.125 0.000 1.024 480 V CB -1.852 30.166 31.823 0.325 0.000 0.648 480 V HN 0.367 nan 8.190 nan 0.000 0.447 481 T N -2.641 112.019 114.554 0.177 0.000 2.737 481 T HA -0.313 4.036 4.350 -0.001 0.000 0.269 481 T C 1.988 176.740 174.700 0.087 0.000 1.040 481 T CA 1.848 64.041 62.100 0.154 0.000 1.142 481 T CB -0.777 68.105 68.868 0.024 0.000 0.861 481 T HN 0.502 nan 8.240 nan 0.000 0.456 482 Q N 0.302 120.058 119.800 -0.074 0.000 2.439 482 Q HA 0.080 4.420 4.340 -0.001 0.000 0.211 482 Q C 2.341 178.157 176.000 -0.307 0.000 0.978 482 Q CA 0.824 56.516 55.803 -0.185 0.000 0.897 482 Q CB -0.287 28.304 28.738 -0.245 0.000 0.956 482 Q HN 0.396 nan 8.270 nan 0.000 0.483 483 R N -0.628 119.632 120.500 -0.399 0.000 2.119 483 R HA 0.020 4.359 4.340 -0.001 0.000 0.222 483 R C -0.078 175.886 176.300 -0.560 0.000 1.088 483 R CA 0.439 56.164 56.100 -0.625 0.000 0.984 483 R CB 0.033 29.802 30.300 -0.886 0.000 0.884 483 R HN 0.013 nan 8.270 nan 0.000 0.447 484 F N 0.643 120.479 119.950 -0.189 0.000 2.350 484 F HA 0.329 4.855 4.527 -0.001 0.000 0.365 484 F C -1.419 174.280 175.800 -0.169 0.000 1.122 484 F CA -2.855 55.044 58.000 -0.170 0.000 1.139 484 F CB 1.167 40.093 39.000 -0.124 0.000 1.220 484 F HN -0.071 nan 8.300 nan 0.000 0.499 485 P HA -0.193 nan 4.420 nan 0.000 0.214 485 P C 1.182 178.481 177.300 -0.003 0.000 1.163 485 P CA 1.534 64.617 63.100 -0.028 0.000 0.889 485 P CB 0.254 31.927 31.700 -0.045 0.000 0.790 486 D N -0.424 119.989 120.400 0.021 0.000 2.191 486 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 486 D C 1.008 177.328 176.300 0.035 0.000 1.003 486 D CA 0.841 54.875 54.000 0.057 0.000 0.867 486 D CB -0.863 40.024 40.800 0.144 0.000 0.926 486 D HN 0.220 nan 8.370 nan 0.000 0.450 487 L N 0.434 121.644 121.223 -0.021 0.000 2.479 487 L HA 0.108 4.447 4.340 -0.001 0.000 0.270 487 L C 1.109 177.947 176.870 -0.053 0.000 1.236 487 L CA 0.216 55.004 54.840 -0.087 0.000 0.823 487 L CB 0.238 42.170 42.059 -0.213 0.000 1.098 487 L HN 0.074 nan 8.230 nan 0.000 0.500 488 T N -2.617 111.903 114.554 -0.057 0.000 2.883 488 T HA 0.547 4.896 4.350 -0.001 0.000 0.296 488 T C 0.605 175.282 174.700 -0.037 0.000 1.117 488 T CA -0.276 61.803 62.100 -0.035 0.000 1.006 488 T CB 1.719 70.576 68.868 -0.018 0.000 1.191 488 T HN 0.574 nan 8.240 nan 0.000 0.508 489 A N 1.369 124.174 122.820 -0.025 0.000 1.903 489 A HA 0.061 4.380 4.320 -0.001 0.000 0.219 489 A C 2.599 180.170 177.584 -0.021 0.000 1.191 489 A CA 2.852 54.878 52.037 -0.019 0.000 0.638 489 A CB -1.662 17.330 19.000 -0.013 0.000 0.823 489 A HN 1.524 nan 8.150 nan 0.000 0.451 490 A N -0.081 122.727 122.820 -0.019 0.000 1.859 490 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 490 A C 1.866 179.437 177.584 -0.022 0.000 1.209 490 A CA 2.117 54.144 52.037 -0.017 0.000 0.639 490 A CB -0.908 18.085 19.000 -0.011 0.000 0.835 490 A HN 0.535 nan 8.150 nan 0.000 0.450 491 D N -0.722 119.660 120.400 -0.031 0.000 2.116 491 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 491 D C 2.156 178.425 176.300 -0.052 0.000 0.998 491 D CA 1.424 55.396 54.000 -0.047 0.000 0.836 491 D CB -0.409 40.343 40.800 -0.081 0.000 0.951 491 D HN 0.452 nan 8.370 nan 0.000 0.449 492 R N 0.693 121.161 120.500 -0.054 0.000 2.127 492 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 492 R C 1.785 178.086 176.300 0.002 0.000 1.134 492 R CA 0.972 57.063 56.100 -0.016 0.000 0.975 492 R CB -0.126 30.173 30.300 -0.002 0.000 0.865 492 R HN 0.301 nan 8.270 nan 0.000 0.447 493 D N -0.153 120.235 120.400 -0.020 0.000 2.087 493 D HA -0.138 4.502 4.640 -0.001 0.000 0.192 493 D C 1.927 178.197 176.300 -0.049 0.000 0.993 493 D CA 1.769 55.746 54.000 -0.038 0.000 0.828 493 D CB -0.507 40.274 40.800 -0.032 0.000 0.968 493 D HN 0.361 nan 8.370 nan 0.000 0.448 494 G N 1.271 110.055 108.800 -0.027 0.000 2.459 494 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 494 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 494 G C 1.923 176.821 174.900 -0.005 0.000 1.183 494 G CA 0.596 45.686 45.100 -0.016 0.000 0.776 494 G HN 0.207 nan 8.290 nan 0.000 0.552 495 L N -0.125 121.123 121.223 0.042 0.000 1.971 495 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 495 L C 2.950 179.871 176.870 0.086 0.000 1.072 495 L CA 1.956 56.887 54.840 0.152 0.000 0.758 495 L CB -0.506 41.672 42.059 0.199 0.000 0.889 495 L HN 0.208 nan 8.230 nan 0.000 0.433 496 R N 0.162 120.646 120.500 -0.027 0.000 2.096 496 R HA -0.227 4.112 4.340 -0.001 0.000 0.240 496 R C 2.235 178.049 176.300 -0.809 0.000 1.139 496 R CA 1.681 57.426 56.100 -0.592 0.000 0.952 496 R CB -0.363 29.776 30.300 -0.267 0.000 0.854 496 R HN 0.399 nan 8.270 nan 0.000 0.436 497 A N 0.329 122.928 122.820 -0.367 0.000 2.131 497 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 497 A C 1.875 179.325 177.584 -0.223 0.000 1.158 497 A CA 1.415 53.293 52.037 -0.265 0.000 0.665 497 A CB -0.267 18.651 19.000 -0.136 0.000 0.795 497 A HN 0.566 nan 8.150 nan 0.000 0.460 498 Q N -0.842 118.837 119.800 -0.201 0.000 2.084 498 Q HA -0.073 4.267 4.340 -0.001 0.000 0.194 498 Q C 2.046 178.079 176.000 0.055 0.000 0.969 498 Q CA 1.079 56.868 55.803 -0.023 0.000 0.829 498 Q CB -0.378 28.427 28.738 0.112 0.000 0.904 498 Q HN 1.048 nan 8.270 nan 0.000 0.464 499 W N 1.923 123.287 121.300 0.107 0.000 2.611 499 W HA 0.051 4.710 4.660 -0.001 0.000 0.251 499 W C 0.347 176.939 176.519 0.122 0.000 1.265 499 W CA -0.008 57.425 57.345 0.146 0.000 1.295 499 W CB -0.477 29.098 29.460 0.191 0.000 1.129 499 W HN 0.145 nan 8.180 nan 0.000 0.630 511 G N 0.083 108.899 108.800 0.026 0.000 2.346 511 G HA2 0.266 4.225 3.960 -0.001 0.000 0.294 511 G HA3 0.266 4.225 3.960 -0.001 0.000 0.294 511 G C -2.182 172.744 174.900 0.044 0.000 1.294 511 G CA -0.298 44.821 45.100 0.032 0.000 0.962 511 G HN 0.896 nan 8.290 nan 0.000 0.508 512 D N 1.733 122.166 120.400 0.054 0.000 2.393 512 D HA 0.375 5.014 4.640 -0.001 0.000 0.232 512 D C -0.457 175.900 176.300 0.095 0.000 1.192 512 D CA -1.414 52.635 54.000 0.081 0.000 0.882 512 D CB 1.494 42.352 40.800 0.096 0.000 1.038 512 D HN 0.119 nan 8.370 nan 0.000 0.499 513 P HA -0.115 nan 4.420 nan 0.000 0.222 513 P C 0.809 178.183 177.300 0.124 0.000 1.147 513 P CA 0.077 63.225 63.100 0.081 0.000 0.790 513 P CB 0.101 31.837 31.700 0.059 0.000 0.780 514 F N 1.374 121.320 119.950 -0.007 0.000 2.529 514 F HA 0.068 4.595 4.527 -0.001 0.000 0.365 514 F C 1.564 177.376 175.800 0.020 0.000 1.102 514 F CA -0.267 57.737 58.000 0.006 0.000 1.271 514 F CB 0.707 39.739 39.000 0.053 0.000 1.120 514 F HN -0.302 nan 8.300 nan 0.000 0.579 515 R N 2.587 122.756 120.500 -0.551 0.000 2.513 515 R HA 0.114 4.453 4.340 -0.001 0.000 0.245 515 R C 0.690 176.651 176.300 -0.564 0.000 0.908 515 R CA 0.069 55.930 56.100 -0.399 0.000 1.023 515 R CB -0.064 30.106 30.300 -0.217 0.000 1.338 515 R HN 0.579 nan 8.270 nan 0.000 0.575 516 S N 1.091 116.126 115.700 -1.108 0.000 2.596 516 S HA 0.198 4.667 4.470 -0.001 0.000 0.262 516 S C -0.271 174.098 174.600 -0.385 0.000 1.218 516 S CA -0.104 57.691 58.200 -0.675 0.000 0.998 516 S CB 0.521 63.405 63.200 -0.528 0.000 1.060 516 S HN 0.346 nan 8.310 nan 0.000 0.552 517 D N -1.538 118.870 120.400 0.014 0.000 2.752 517 D HA 0.266 4.906 4.640 -0.001 0.000 0.313 517 D C 0.858 177.261 176.300 0.171 0.000 1.225 517 D CA 0.065 54.175 54.000 0.183 0.000 0.976 517 D CB 0.455 41.354 40.800 0.165 0.000 1.443 517 D HN 0.434 nan 8.370 nan 0.000 0.515 518 S N -0.810 114.892 115.700 0.004 0.000 2.383 518 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 518 S C 1.804 176.332 174.600 -0.121 0.000 1.030 518 S CA 1.048 59.174 58.200 -0.123 0.000 1.002 518 S CB -1.078 61.936 63.200 -0.310 0.000 0.829 518 S HN 0.531 nan 8.310 nan 0.000 0.467 519 Y N 2.625 122.967 120.300 0.070 0.000 2.224 519 Y HA 0.106 4.655 4.550 -0.001 0.000 0.289 519 Y C 2.978 178.925 175.900 0.077 0.000 1.146 519 Y CA 0.494 58.631 58.100 0.061 0.000 1.182 519 Y CB -1.301 37.183 38.460 0.041 0.000 0.983 519 Y HN 0.397 nan 8.280 nan 0.000 0.524 520 G N 0.223 109.160 108.800 0.228 0.000 2.459 520 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 520 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 520 G C 1.665 176.677 174.900 0.186 0.000 1.183 520 G CA 1.266 46.471 45.100 0.175 0.000 0.776 520 G HN 0.361 nan 8.290 nan 0.000 0.552 521 L N -0.070 121.282 121.223 0.215 0.000 2.046 521 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 521 L C 2.814 179.797 176.870 0.189 0.000 1.077 521 L CA 0.413 55.399 54.840 0.243 0.000 0.747 521 L CB -0.458 41.764 42.059 0.272 0.000 0.896 521 L HN 0.163 nan 8.230 nan 0.000 0.432 522 L N -0.116 121.193 121.223 0.143 0.000 2.012 522 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 522 L C 2.543 179.495 176.870 0.137 0.000 1.073 522 L CA 1.790 56.705 54.840 0.124 0.000 0.748 522 L CB -0.840 41.281 42.059 0.103 0.000 0.891 522 L HN 0.361 nan 8.230 nan 0.000 0.431 523 G N -0.395 108.494 108.800 0.148 0.000 2.469 523 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.219 523 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.219 523 G C 1.398 176.378 174.900 0.133 0.000 1.150 523 G CA 0.947 46.127 45.100 0.133 0.000 0.763 523 G HN 0.396 nan 8.290 nan 0.000 0.561 524 N N 0.678 119.469 118.700 0.151 0.000 2.309 524 N HA -0.090 4.650 4.740 -0.001 0.000 0.182 524 N C 2.319 177.920 175.510 0.152 0.000 1.018 524 N CA 1.290 54.435 53.050 0.159 0.000 0.876 524 N CB -0.279 38.323 38.487 0.191 0.000 0.972 524 N HN 0.244 nan 8.380 nan 0.000 0.434 525 S N 0.024 115.809 115.700 0.142 0.000 2.359 525 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 525 S C 2.097 176.754 174.600 0.095 0.000 1.039 525 S CA 2.182 60.445 58.200 0.105 0.000 1.042 525 S CB -0.532 62.725 63.200 0.095 0.000 0.915 525 S HN 0.281 nan 8.310 nan 0.000 0.439 526 V N 0.003 119.992 119.914 0.126 0.000 2.427 526 V HA -0.054 4.065 4.120 -0.001 0.000 0.248 526 V C 1.995 178.237 176.094 0.248 0.000 1.051 526 V CA 1.975 64.382 62.300 0.178 0.000 1.048 526 V CB -1.237 30.714 31.823 0.213 0.000 0.666 526 V HN 0.258 nan 8.190 nan 0.000 0.456 527 D N 1.706 122.225 120.400 0.199 0.000 2.158 527 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 527 D C 2.278 178.683 176.300 0.175 0.000 0.995 527 D CA 2.092 56.212 54.000 0.200 0.000 0.846 527 D CB -0.434 40.455 40.800 0.149 0.000 0.941 527 D HN 0.593 nan 8.370 nan 0.000 0.456 528 A N 0.520 123.410 122.820 0.116 0.000 1.902 528 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 528 A C 2.280 179.851 177.584 -0.022 0.000 1.181 528 A CA 0.786 52.858 52.037 0.057 0.000 0.623 528 A CB -0.782 18.240 19.000 0.036 0.000 0.818 528 A HN 0.247 nan 8.150 nan 0.000 0.443 529 L N -2.012 119.160 121.223 -0.084 0.000 2.549 529 L HA -0.149 4.191 4.340 -0.001 0.000 0.230 529 L C 1.306 177.775 176.870 -0.668 0.000 1.162 529 L CA 0.787 55.425 54.840 -0.336 0.000 0.834 529 L CB -0.333 41.495 42.059 -0.385 0.000 0.947 529 L HN 0.499 nan 8.230 nan 0.000 0.452 530 Y N -1.219 119.096 120.300 0.025 0.000 2.531 530 Y HA 0.305 4.854 4.550 -0.001 0.000 0.249 530 Y C 0.825 176.739 175.900 0.024 0.000 1.168 530 Y CA -0.802 57.312 58.100 0.023 0.000 1.226 530 Y CB 0.214 38.690 38.460 0.025 0.000 1.177 530 Y HN -0.039 nan 8.280 nan 0.000 0.527 531 I N 2.072 122.672 120.570 0.049 0.000 2.452 531 I HA 0.050 4.219 4.170 -0.001 0.000 0.287 531 I C 0.389 176.519 176.117 0.022 0.000 1.079 531 I CA -0.270 61.061 61.300 0.052 0.000 1.387 531 I CB 0.353 38.379 38.000 0.043 0.000 1.404 531 I HN -0.046 nan 8.210 nan 0.000 0.522 532 R N 6.451 126.973 120.500 0.037 0.000 2.522 532 R HA -0.005 4.334 4.340 -0.001 0.000 0.284 532 R C 0.147 176.450 176.300 0.006 0.000 1.032 532 R CA 0.084 56.197 56.100 0.022 0.000 1.049 532 R CB 0.267 30.584 30.300 0.029 0.000 0.956 532 R HN 0.541 nan 8.270 nan 0.000 0.422 533 E N 1.435 121.633 120.200 -0.004 0.000 2.222 533 E HA -0.291 4.058 4.350 -0.001 0.000 0.189 533 E C 0.821 177.418 176.600 -0.004 0.000 1.415 533 E CA 0.649 57.045 56.400 -0.007 0.000 0.689 533 E CB -0.860 28.835 29.700 -0.008 0.000 1.107 533 E HN 0.623 nan 8.360 nan 0.000 0.350 534 R N 0.195 120.689 120.500 -0.010 0.000 2.052 534 R HA -0.082 4.257 4.340 -0.001 0.000 0.226 534 R C 2.139 178.440 176.300 0.003 0.000 1.145 534 R CA 0.727 56.825 56.100 -0.003 0.000 0.952 534 R CB -0.003 30.286 30.300 -0.018 0.000 0.847 534 R HN 0.177 nan 8.270 nan 0.000 0.431 535 L N 1.612 122.831 121.223 -0.007 0.000 1.955 535 L HA -0.121 4.219 4.340 -0.001 0.000 0.213 535 L C -0.822 176.060 176.870 0.019 0.000 1.072 535 L CA 2.048 56.888 54.840 0.000 0.000 0.755 535 L CB -1.658 40.394 42.059 -0.011 0.000 0.888 535 L HN 0.194 nan 8.230 nan 0.000 0.432 536 P HA -0.245 nan 4.420 nan 0.000 0.218 536 P C 1.541 178.876 177.300 0.058 0.000 1.154 536 P CA 1.818 64.937 63.100 0.032 0.000 0.872 536 P CB 0.050 31.759 31.700 0.015 0.000 0.790 537 K N -1.017 119.407 120.400 0.039 0.000 1.965 537 K HA -0.131 4.188 4.320 -0.001 0.000 0.214 537 K C 2.282 178.952 176.600 0.118 0.000 1.046 537 K CA 1.053 57.372 56.287 0.054 0.000 0.944 537 K CB -0.890 31.625 32.500 0.025 0.000 0.726 537 K HN -0.048 nan 8.250 nan 0.000 0.441 538 L N 1.834 123.103 121.223 0.076 0.000 1.991 538 L HA -0.292 4.047 4.340 -0.001 0.000 0.221 538 L C 2.249 179.164 176.870 0.075 0.000 1.079 538 L CA 1.759 56.640 54.840 0.069 0.000 0.778 538 L CB -0.760 41.319 42.059 0.034 0.000 0.893 538 L HN 0.211 nan 8.230 nan 0.000 0.437 539 R N -2.213 118.326 120.500 0.065 0.000 2.119 539 R HA -0.279 4.060 4.340 -0.001 0.000 0.246 539 R C 2.196 178.537 176.300 0.067 0.000 1.146 539 R CA 1.995 58.124 56.100 0.049 0.000 0.962 539 R CB -0.878 29.450 30.300 0.047 0.000 0.863 539 R HN 0.405 nan 8.270 nan 0.000 0.442 540 Y N 2.506 122.805 120.300 -0.001 0.000 2.053 540 Y HA -0.285 4.265 4.550 -0.001 0.000 0.277 540 Y C 1.868 177.772 175.900 0.007 0.000 1.159 540 Y CA 2.022 60.124 58.100 0.005 0.000 1.125 540 Y CB -0.354 38.113 38.460 0.010 0.000 0.969 540 Y HN 0.051 nan 8.280 nan 0.000 0.492 541 D N 0.101 120.562 120.400 0.102 0.000 2.265 541 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 541 D C 1.997 178.252 176.300 -0.075 0.000 0.977 541 D CA 0.940 54.945 54.000 0.007 0.000 0.871 541 D CB -0.175 40.682 40.800 0.095 0.000 0.925 541 D HN 0.308 nan 8.370 nan 0.000 0.485 542 K N 0.771 121.129 120.400 -0.069 0.000 2.002 542 K HA -0.090 4.229 4.320 -0.001 0.000 0.209 542 K C 2.082 178.606 176.600 -0.127 0.000 1.048 542 K CA 1.051 57.285 56.287 -0.088 0.000 0.930 542 K CB -0.128 32.334 32.500 -0.063 0.000 0.714 542 K HN 0.315 nan 8.250 nan 0.000 0.438 543 Q N 0.035 119.740 119.800 -0.159 0.000 2.137 543 Q HA -0.002 4.337 4.340 -0.001 0.000 0.198 543 Q C 1.871 177.750 176.000 -0.201 0.000 0.960 543 Q CA 0.216 55.919 55.803 -0.167 0.000 0.847 543 Q CB 0.010 28.651 28.738 -0.162 0.000 0.915 543 Q HN 0.148 nan 8.270 nan 0.000 0.448 544 L N 0.840 121.873 121.223 -0.316 0.000 2.349 544 L HA -0.118 4.222 4.340 -0.001 0.000 0.220 544 L C 1.533 178.339 176.870 -0.106 0.000 1.130 544 L CA 1.397 56.068 54.840 -0.281 0.000 0.791 544 L CB -0.082 41.732 42.059 -0.408 0.000 0.918 544 L HN 0.107 nan 8.230 nan 0.000 0.444 545 V N -1.823 118.030 119.914 -0.101 0.000 3.612 545 V HA 0.326 4.445 4.120 -0.001 0.000 0.268 545 V C 1.566 177.612 176.094 -0.080 0.000 1.365 545 V CA 0.731 62.992 62.300 -0.065 0.000 1.044 545 V CB 0.557 32.354 31.823 -0.043 0.000 0.820 545 V HN 0.518 nan 8.190 nan 0.000 0.444 546 G N 0.549 109.286 108.800 -0.106 0.000 2.176 546 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 546 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 546 G C 0.768 175.576 174.900 -0.153 0.000 0.979 546 G CA 0.473 45.507 45.100 -0.111 0.000 0.641 546 G HN 0.335 nan 8.290 nan 0.000 0.530 547 V N 1.821 121.618 119.914 -0.195 0.000 3.078 547 V HA -0.122 3.997 4.120 -0.001 0.000 0.265 547 V C 2.997 178.984 176.094 -0.179 0.000 1.122 547 V CA 2.947 65.095 62.300 -0.253 0.000 1.141 547 V CB -0.684 30.943 31.823 -0.326 0.000 0.735 547 V HN 0.882 nan 8.190 nan 0.000 0.498 548 T N -0.858 113.615 114.554 -0.134 0.000 2.770 548 T HA -0.163 4.186 4.350 -0.001 0.000 0.263 548 T C 1.319 175.962 174.700 -0.096 0.000 1.039 548 T CA 1.109 63.148 62.100 -0.101 0.000 1.142 548 T CB -0.401 68.417 68.868 -0.082 0.000 0.868 548 T HN 0.530 nan 8.240 nan 0.000 0.435 549 E N 1.358 121.499 120.200 -0.097 0.000 2.357 549 E HA 0.169 4.519 4.350 -0.001 0.000 0.194 549 E C 0.387 176.927 176.600 -0.099 0.000 1.177 549 E CA -0.031 56.318 56.400 -0.085 0.000 0.998 549 E CB 0.066 29.721 29.700 -0.075 0.000 1.106 549 E HN 0.331 nan 8.360 nan 0.000 0.470 550 R N -0.230 120.198 120.500 -0.120 0.000 2.929 550 R HA 0.439 4.779 4.340 -0.001 0.000 0.259 550 R C -0.852 175.369 176.300 -0.132 0.000 1.141 550 R CA -0.901 55.116 56.100 -0.138 0.000 0.991 550 R CB 0.674 30.857 30.300 -0.196 0.000 1.287 550 R HN -0.091 nan 8.270 nan 0.000 0.450 551 E N 0.308 120.423 120.200 -0.140 0.000 2.210 551 E HA 0.502 4.851 4.350 -0.001 0.000 0.266 551 E C -0.917 175.599 176.600 -0.139 0.000 0.883 551 E CA -0.144 56.186 56.400 -0.116 0.000 0.761 551 E CB 1.751 31.404 29.700 -0.078 0.000 1.156 551 E HN 0.680 nan 8.360 nan 0.000 0.412 552 S N 1.770 117.397 115.700 -0.122 0.000 3.121 552 S HA 0.347 4.816 4.470 -0.001 0.000 0.324 552 S C -0.444 174.094 174.600 -0.103 0.000 1.192 552 S CA -0.479 57.676 58.200 -0.074 0.000 0.937 552 S CB 0.182 63.322 63.200 -0.101 0.000 1.336 552 S HN 0.390 nan 8.310 nan 0.000 0.664 553 Y N 0.447 120.851 120.300 0.173 0.000 2.531 553 Y HA 0.473 5.022 4.550 -0.001 0.000 0.249 553 Y C 0.442 176.395 175.900 0.088 0.000 1.168 553 Y CA -0.573 57.609 58.100 0.137 0.000 1.226 553 Y CB 0.395 38.966 38.460 0.185 0.000 1.177 553 Y HN 0.353 nan 8.280 nan 0.000 0.527 554 V N 2.204 122.215 119.914 0.161 0.000 2.599 554 V HA -0.054 4.066 4.120 -0.001 0.000 0.300 554 V C 1.073 177.204 176.094 0.061 0.000 1.034 554 V CA 0.147 62.502 62.300 0.093 0.000 1.115 554 V CB 0.879 32.710 31.823 0.013 0.000 0.934 554 V HN 0.209 nan 8.190 nan 0.000 0.485 555 K N 2.964 123.392 120.400 0.047 0.000 2.393 555 K HA 0.301 4.620 4.320 -0.001 0.000 0.193 555 K C 0.785 177.382 176.600 -0.004 0.000 1.026 555 K CA 0.353 56.649 56.287 0.015 0.000 1.064 555 K CB 0.333 32.827 32.500 -0.010 0.000 0.833 555 K HN 0.752 nan 8.250 nan 0.000 0.521 556 A N 0.000 122.819 122.820 -0.002 0.000 2.254 556 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 556 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 556 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486