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 3cv0_1_A DATA FIRST_RESID 329 DATA SEQUENCE GHMLQNNTDY PFEANNPYMY HENPMEEGLS MLKLANLAEA ALAFEAVCQA DATA SEQUENCE APEREEAWRS LGLTQAENEK DGLAIIALNH ARMLDPKDIA VHAALAVSHT DATA SEQUENCE NEHNANAALA SLRAWLLSQP QYEQLXXXXX XXXXXXXXXX XXXXXFFFAA DATA SEQUENCE PNEYRECRTL LHAALEMNPN DAQLHASLGV LYNLSNNYDS AAANLRRAVE DATA SEQUENCE LRPDDAQLWN KLGATLANGN RPQEALDAYN RALDINPGYV RVMYNMAVSY DATA SEQUENCE SNMSQYDLAA KQLVRAIYMQ VGGTTXXXXX SREATRSMWD FFRMLLNVMN DATA SEQUENCE RPDLVELTYA QNVEPFAKEF GLQSM 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 329 G HA2 0.000 nan 3.960 nan 0.000 0.244 329 G HA3 0.000 3.893 3.960 -0.112 0.000 0.244 329 G C 0.000 174.906 174.900 0.010 0.000 0.946 329 G CA 0.000 45.105 45.100 0.008 0.000 0.502 330 H N -1.559 117.515 119.070 0.008 0.000 2.551 330 H HA 0.971 5.459 4.556 -0.112 0.000 0.358 330 H C 0.588 175.925 175.328 0.015 0.000 1.151 330 H CA 0.571 56.624 56.048 0.009 0.000 1.374 330 H CB 1.345 31.107 29.762 -0.000 0.000 1.473 330 H HN 2.032 nan 8.280 nan 0.000 0.574 331 M N 2.135 121.749 119.600 0.022 0.000 2.259 331 M HA 0.589 5.002 4.480 -0.112 0.000 0.304 331 M C 0.051 176.373 176.300 0.035 0.000 1.019 331 M CA -0.523 54.797 55.300 0.033 0.000 0.922 331 M CB 0.386 33.014 32.600 0.047 0.000 1.600 331 M HN 0.739 nan 8.290 nan 0.000 0.433 332 L N 0.709 121.951 121.223 0.032 0.000 2.731 332 L HA 0.180 4.452 4.340 -0.112 0.000 0.240 332 L C 1.206 178.108 176.870 0.053 0.000 1.120 332 L CA 0.388 55.240 54.840 0.021 0.000 0.913 332 L CB 0.852 42.909 42.059 -0.004 0.000 1.213 332 L HN 0.934 nan 8.230 nan 0.000 0.515 333 Q N 0.058 119.905 119.800 0.079 0.000 2.112 333 Q HA 0.149 4.421 4.340 -0.112 0.000 0.222 333 Q C 0.087 176.170 176.000 0.138 0.000 0.798 333 Q CA -0.031 55.837 55.803 0.107 0.000 1.060 333 Q CB 0.529 29.317 28.738 0.082 0.000 1.184 333 Q HN 0.430 nan 8.270 nan 0.000 0.475 334 N N 1.298 120.087 118.700 0.149 0.000 3.111 334 N HA -0.032 4.641 4.740 -0.112 0.000 0.302 334 N C 0.014 175.641 175.510 0.195 0.000 1.317 334 N CA 0.199 53.356 53.050 0.179 0.000 1.151 334 N CB -0.187 38.393 38.487 0.155 0.000 1.456 334 N HN 0.105 nan 8.380 nan 0.000 0.547 335 N N -2.273 116.580 118.700 0.255 0.000 2.036 335 N HA -0.084 4.589 4.740 -0.112 0.000 0.224 335 N C 0.461 176.226 175.510 0.424 0.000 1.381 335 N CA -0.239 53.028 53.050 0.361 0.000 0.746 335 N CB -0.328 38.529 38.487 0.618 0.000 1.213 335 N HN 0.048 nan 8.380 nan 0.000 0.524 336 T N 0.018 114.750 114.554 0.298 0.000 3.085 336 T HA -0.084 4.199 4.350 -0.112 0.000 0.263 336 T C 0.797 175.611 174.700 0.190 0.000 1.127 336 T CA 1.506 63.751 62.100 0.241 0.000 1.103 336 T CB -0.313 68.654 68.868 0.165 0.000 0.921 336 T HN 0.368 nan 8.240 nan 0.000 0.510 337 D N -0.770 119.751 120.400 0.202 0.000 2.355 337 D HA -0.037 4.536 4.640 -0.112 0.000 0.218 337 D C 0.356 176.717 176.300 0.102 0.000 1.004 337 D CA -0.149 53.929 54.000 0.130 0.000 0.880 337 D CB -0.549 40.311 40.800 0.100 0.000 0.911 337 D HN 0.530 nan 8.370 nan 0.000 0.528 338 Y N 2.091 122.380 120.300 -0.018 0.000 2.326 338 Y HA 0.359 4.901 4.550 -0.014 0.000 0.337 338 Y C -2.248 173.446 175.900 -0.342 0.000 1.023 338 Y CA -2.615 55.351 58.100 -0.225 0.000 1.143 338 Y CB 1.673 39.893 38.460 -0.401 0.000 1.183 338 Y HN -0.191 nan 8.280 nan 0.000 0.485 339 P HA 0.102 nan 4.420 nan 0.000 0.247 339 P C -0.977 176.190 177.300 -0.222 0.000 1.756 339 P CA 0.055 62.961 63.100 -0.324 0.000 1.117 339 P CB -0.648 30.883 31.700 -0.280 0.000 1.869 340 F N 0.915 120.990 119.950 0.208 0.000 2.602 340 F HA 0.027 4.516 4.527 -0.063 0.000 0.367 340 F C 1.620 177.500 175.800 0.133 0.000 1.126 340 F CA 0.237 58.401 58.000 0.272 0.000 1.321 340 F CB 0.202 39.325 39.000 0.205 0.000 1.094 340 F HN 0.246 nan 8.300 nan 0.000 0.594 341 E N 1.772 122.166 120.200 0.323 0.000 2.384 341 E HA 0.284 4.567 4.350 -0.112 0.000 0.266 341 E C 0.680 177.384 176.600 0.174 0.000 1.012 341 E CA 0.318 56.833 56.400 0.193 0.000 0.901 341 E CB 1.103 30.900 29.700 0.163 0.000 0.967 341 E HN 0.661 nan 8.360 nan 0.000 0.435 342 A N 5.069 127.966 122.820 0.128 0.000 1.855 342 A HA -0.110 4.142 4.320 -0.112 0.000 0.215 342 A C 0.622 178.263 177.584 0.094 0.000 1.191 342 A CA 1.109 53.209 52.037 0.106 0.000 0.613 342 A CB -0.070 18.981 19.000 0.085 0.000 0.829 342 A HN 0.692 nan 8.150 nan 0.000 0.442 343 N N 1.320 120.077 118.700 0.094 0.000 2.955 343 N HA 0.111 4.783 4.740 -0.112 0.000 0.242 343 N C -1.242 174.332 175.510 0.107 0.000 1.123 343 N CA -0.161 52.948 53.050 0.098 0.000 0.949 343 N CB 0.456 38.991 38.487 0.079 0.000 1.214 343 N HN 0.301 nan 8.380 nan 0.000 0.504 344 N N 2.596 121.365 118.700 0.115 0.000 2.485 344 N HA 0.223 4.895 4.740 -0.112 0.000 0.243 344 N C -1.518 174.071 175.510 0.132 0.000 0.987 344 N CA -1.968 51.151 53.050 0.114 0.000 0.940 344 N CB 1.460 40.000 38.487 0.088 0.000 1.122 344 N HN 0.185 nan 8.380 nan 0.000 0.509 345 P HA -0.093 nan 4.420 nan 0.000 0.223 345 P C 0.679 177.866 177.300 -0.187 0.000 1.151 345 P CA 0.946 64.071 63.100 0.041 0.000 0.787 345 P CB 0.101 31.718 31.700 -0.139 0.000 0.788 346 Y N -0.725 119.405 120.300 -0.284 0.000 2.421 346 Y HA -0.048 4.436 4.550 -0.111 0.000 0.292 346 Y C 2.654 178.408 175.900 -0.243 0.000 1.136 346 Y CA 0.739 58.533 58.100 -0.511 0.000 1.255 346 Y CB -0.825 37.406 38.460 -0.383 0.000 0.991 346 Y HN -0.163 nan 8.280 nan 0.000 0.552 347 M N -1.467 118.097 119.600 -0.060 0.000 2.358 347 M HA -0.225 4.188 4.480 -0.112 0.000 0.264 347 M C 1.054 177.196 176.300 -0.263 0.000 1.064 347 M CA 1.617 56.796 55.300 -0.202 0.000 1.093 347 M CB -1.011 31.387 32.600 -0.337 0.000 1.401 347 M HN 0.401 nan 8.290 nan 0.000 0.440 348 Y N -1.573 118.745 120.300 0.030 0.000 2.517 348 Y HA 0.074 4.556 4.550 -0.113 0.000 0.281 348 Y C 1.209 177.210 175.900 0.168 0.000 1.125 348 Y CA -0.023 58.129 58.100 0.087 0.000 1.283 348 Y CB -0.400 38.110 38.460 0.083 0.000 1.042 348 Y HN 0.282 nan 8.280 nan 0.000 0.547 349 H N 0.260 119.375 119.070 0.076 0.000 2.607 349 H HA 0.001 4.491 4.556 -0.109 0.000 0.367 349 H C 0.937 176.280 175.328 0.025 0.000 1.181 349 H CA -0.169 55.905 56.048 0.043 0.000 1.402 349 H CB 1.361 31.153 29.762 0.050 0.000 1.474 349 H HN 0.219 nan 8.280 nan 0.000 0.596 350 E N 1.060 121.330 120.200 0.117 0.000 2.028 350 E HA -0.156 4.126 4.350 -0.112 0.000 0.190 350 E C 0.304 176.939 176.600 0.060 0.000 0.984 350 E CA 0.682 57.117 56.400 0.059 0.000 0.800 350 E CB 0.302 30.015 29.700 0.022 0.000 0.758 350 E HN 0.428 nan 8.360 nan 0.000 0.448 351 N N 0.025 118.773 118.700 0.079 0.000 2.813 351 N HA 0.136 4.809 4.740 -0.112 0.000 0.282 351 N C -2.250 173.305 175.510 0.076 0.000 1.748 351 N CA -1.775 51.310 53.050 0.058 0.000 0.860 351 N CB 1.250 39.760 38.487 0.039 0.000 1.204 351 N HN 0.029 nan 8.380 nan 0.000 0.490 352 P HA -0.141 nan 4.420 nan 0.000 0.220 352 P C 1.531 178.779 177.300 -0.087 0.000 1.148 352 P CA 0.666 63.785 63.100 0.032 0.000 0.803 352 P CB 0.474 32.175 31.700 0.002 0.000 0.782 353 M N 0.416 120.003 119.600 -0.022 0.000 2.067 353 M HA -0.141 4.271 4.480 -0.112 0.000 0.260 353 M C 1.974 178.293 176.300 0.032 0.000 1.069 353 M CA 1.836 57.161 55.300 0.042 0.000 1.117 353 M CB -1.028 31.612 32.600 0.066 0.000 1.334 353 M HN -0.258 nan 8.290 nan 0.000 0.407 354 E N 0.166 120.380 120.200 0.023 0.000 2.077 354 E HA -0.198 4.084 4.350 -0.112 0.000 0.193 354 E C 2.040 178.637 176.600 -0.006 0.000 0.989 354 E CA 1.529 57.944 56.400 0.024 0.000 0.800 354 E CB -0.432 29.285 29.700 0.028 0.000 0.746 354 E HN 0.674 nan 8.360 nan 0.000 0.452 355 E N -0.002 120.190 120.200 -0.013 0.000 2.085 355 E HA -0.149 4.134 4.350 -0.112 0.000 0.194 355 E C 2.139 178.624 176.600 -0.192 0.000 0.994 355 E CA 1.000 57.388 56.400 -0.019 0.000 0.801 355 E CB -0.281 29.502 29.700 0.138 0.000 0.743 355 E HN 0.295 nan 8.360 nan 0.000 0.453 356 G N 1.488 110.020 108.800 -0.447 0.000 2.446 356 G HA2 -0.260 3.633 3.960 -0.112 0.000 0.217 356 G HA3 -0.260 3.633 3.960 -0.112 0.000 0.217 356 G C 1.596 176.259 174.900 -0.395 0.000 1.168 356 G CA 0.621 45.166 45.100 -0.925 0.000 0.771 356 G HN 0.091 nan 8.290 nan 0.000 0.551 357 L N 0.672 121.869 121.223 -0.044 0.000 2.042 357 L HA -0.127 4.146 4.340 -0.112 0.000 0.210 357 L C 3.224 180.112 176.870 0.030 0.000 1.076 357 L CA 1.360 56.270 54.840 0.117 0.000 0.749 357 L CB -0.414 41.718 42.059 0.121 0.000 0.893 357 L HN 0.193 nan 8.230 nan 0.000 0.432 358 S N -0.734 114.959 115.700 -0.011 0.000 2.368 358 S HA -0.136 4.267 4.470 -0.112 0.000 0.225 358 S C 1.988 176.580 174.600 -0.014 0.000 1.030 358 S CA 1.202 59.401 58.200 -0.003 0.000 0.999 358 S CB -0.126 63.077 63.200 0.005 0.000 0.844 358 S HN 0.279 nan 8.310 nan 0.000 0.459 359 M N 0.935 120.500 119.600 -0.058 0.000 2.213 359 M HA 0.030 4.443 4.480 -0.112 0.000 0.263 359 M C 2.000 178.280 176.300 -0.033 0.000 1.062 359 M CA 1.122 56.386 55.300 -0.060 0.000 1.105 359 M CB -1.353 31.166 32.600 -0.134 0.000 1.385 359 M HN 0.305 nan 8.290 nan 0.000 0.417 360 L N 0.390 121.606 121.223 -0.012 0.000 2.046 360 L HA -0.222 4.051 4.340 -0.112 0.000 0.208 360 L C 2.980 179.862 176.870 0.020 0.000 1.077 360 L CA 1.838 56.697 54.840 0.031 0.000 0.747 360 L CB -0.908 41.209 42.059 0.098 0.000 0.896 360 L HN 0.338 nan 8.230 nan 0.000 0.432 361 K N -0.325 120.088 120.400 0.022 0.000 2.283 361 K HA -0.123 4.130 4.320 -0.112 0.000 0.202 361 K C 1.764 178.375 176.600 0.019 0.000 1.048 361 K CA 1.179 57.479 56.287 0.021 0.000 0.948 361 K CB -0.663 31.851 32.500 0.023 0.000 0.742 361 K HN 0.141 nan 8.250 nan 0.000 0.458 362 L N -0.856 120.376 121.223 0.015 0.000 2.554 362 L HA 0.422 4.694 4.340 -0.112 0.000 0.226 362 L C 1.561 178.443 176.870 0.019 0.000 1.137 362 L CA 1.210 56.060 54.840 0.017 0.000 0.863 362 L CB -0.095 41.973 42.059 0.015 0.000 0.985 362 L HN 0.664 nan 8.230 nan 0.000 0.451 363 A N -0.712 122.117 122.820 0.014 0.000 2.905 363 A HA -0.235 4.018 4.320 -0.112 0.000 0.260 363 A C 0.381 177.972 177.584 0.012 0.000 1.398 363 A CA 0.792 52.838 52.037 0.015 0.000 0.840 363 A CB -2.737 16.282 19.000 0.031 0.000 1.059 363 A HN 0.472 nan 8.150 nan 0.000 0.647 364 N N 0.468 119.168 118.700 0.001 0.000 2.767 364 N HA 0.510 5.183 4.740 -0.112 0.000 0.238 364 N C 1.153 176.649 175.510 -0.023 0.000 1.083 364 N CA 0.017 53.061 53.050 -0.010 0.000 0.964 364 N CB 0.492 38.972 38.487 -0.011 0.000 1.252 364 N HN 0.562 nan 8.380 nan 0.000 0.512 365 L N 0.538 121.755 121.223 -0.011 0.000 2.072 365 L HA -0.050 4.223 4.340 -0.112 0.000 0.205 365 L C 2.301 179.164 176.870 -0.012 0.000 1.079 365 L CA 0.969 55.807 54.840 -0.003 0.000 0.752 365 L CB -0.328 41.737 42.059 0.011 0.000 0.906 365 L HN 0.398 nan 8.230 nan 0.000 0.436 366 A N 0.026 122.836 122.820 -0.016 0.000 1.908 366 A HA -0.264 3.988 4.320 -0.112 0.000 0.218 366 A C 2.202 179.766 177.584 -0.034 0.000 1.181 366 A CA 2.088 54.117 52.037 -0.013 0.000 0.627 366 A CB -0.448 18.541 19.000 -0.018 0.000 0.818 366 A HN 0.386 nan 8.150 nan 0.000 0.445 367 E N -0.154 120.016 120.200 -0.050 0.000 2.046 367 E HA 0.027 4.310 4.350 -0.112 0.000 0.190 367 E C 2.144 178.574 176.600 -0.283 0.000 0.982 367 E CA 1.359 57.714 56.400 -0.075 0.000 0.800 367 E CB -0.471 29.227 29.700 -0.003 0.000 0.756 367 E HN 0.458 nan 8.360 nan 0.000 0.449 368 A N 1.022 123.692 122.820 -0.251 0.000 1.903 368 A HA -0.240 4.013 4.320 -0.112 0.000 0.219 368 A C 2.458 179.792 177.584 -0.417 0.000 1.191 368 A CA 2.612 54.403 52.037 -0.409 0.000 0.638 368 A CB -1.269 17.657 19.000 -0.124 0.000 0.823 368 A HN 0.392 nan 8.150 nan 0.000 0.451 369 A N -0.629 122.129 122.820 -0.103 0.000 1.902 369 A HA -0.059 4.193 4.320 -0.112 0.000 0.217 369 A C 2.205 179.746 177.584 -0.071 0.000 1.181 369 A CA 1.517 53.574 52.037 0.032 0.000 0.623 369 A CB -0.602 18.445 19.000 0.078 0.000 0.818 369 A HN 0.495 nan 8.150 nan 0.000 0.443 370 L N -0.950 120.180 121.223 -0.156 0.000 2.042 370 L HA -0.241 4.032 4.340 -0.112 0.000 0.210 370 L C 3.097 179.747 176.870 -0.368 0.000 1.076 370 L CA 1.208 55.961 54.840 -0.145 0.000 0.749 370 L CB -0.510 41.539 42.059 -0.017 0.000 0.893 370 L HN 0.492 nan 8.230 nan 0.000 0.432 371 A N -0.335 121.959 122.820 -0.876 0.000 1.898 371 A HA -0.188 4.065 4.320 -0.112 0.000 0.216 371 A C 1.903 179.183 177.584 -0.507 0.000 1.181 371 A CA 1.276 52.720 52.037 -0.989 0.000 0.620 371 A CB -0.654 17.545 19.000 -1.336 0.000 0.819 371 A HN 0.307 nan 8.150 nan 0.000 0.442 372 F N 0.493 120.263 119.950 -0.299 0.000 2.234 372 F HA -0.065 4.391 4.527 -0.118 0.000 0.299 372 F C 2.339 177.971 175.800 -0.280 0.000 1.087 372 F CA 1.117 58.963 58.000 -0.257 0.000 1.340 372 F CB -0.744 38.126 39.000 -0.218 0.000 1.031 372 F HN 0.317 nan 8.300 nan 0.000 0.500 373 E N 0.240 120.413 120.200 -0.045 0.000 2.085 373 E HA -0.224 4.059 4.350 -0.112 0.000 0.194 373 E C 2.469 178.981 176.600 -0.146 0.000 0.994 373 E CA 1.094 57.487 56.400 -0.012 0.000 0.801 373 E CB -0.358 29.451 29.700 0.181 0.000 0.743 373 E HN 0.357 nan 8.360 nan 0.000 0.453 374 A N 1.030 123.759 122.820 -0.150 0.000 1.865 374 A HA -0.193 4.060 4.320 -0.112 0.000 0.217 374 A C 2.543 179.993 177.584 -0.225 0.000 1.191 374 A CA 1.640 53.567 52.037 -0.183 0.000 0.623 374 A CB -0.876 18.065 19.000 -0.098 0.000 0.826 374 A HN 0.134 nan 8.150 nan 0.000 0.444 375 V N -0.655 119.145 119.914 -0.189 0.000 2.332 375 V HA -0.357 3.696 4.120 -0.112 0.000 0.248 375 V C 2.614 178.517 176.094 -0.318 0.000 1.055 375 V CA 2.120 64.303 62.300 -0.194 0.000 1.038 375 V CB -1.327 30.427 31.823 -0.115 0.000 0.651 375 V HN 0.713 nan 8.190 nan 0.000 0.450 376 C N -0.687 118.331 119.300 -0.471 0.000 2.432 376 C HA -0.122 4.271 4.460 -0.112 0.000 0.280 376 C C 2.788 177.458 174.990 -0.533 0.000 1.353 376 C CA 0.579 59.152 59.018 -0.741 0.000 1.766 376 C CB -1.099 25.869 27.740 -1.287 0.000 1.924 376 C HN 0.598 nan 8.230 nan 0.000 0.509 377 Q N 0.510 119.931 119.800 -0.631 0.000 2.123 377 Q HA -0.066 4.207 4.340 -0.112 0.000 0.199 377 Q C 2.463 178.249 176.000 -0.356 0.000 0.966 377 Q CA 1.664 57.051 55.803 -0.693 0.000 0.845 377 Q CB -0.192 28.083 28.738 -0.772 0.000 0.907 377 Q HN 0.751 nan 8.270 nan 0.000 0.439 378 A N 0.273 122.928 122.820 -0.276 0.000 1.984 378 A HA 0.300 4.553 4.320 -0.112 0.000 0.214 378 A C 1.250 178.759 177.584 -0.125 0.000 1.173 378 A CA 0.953 52.884 52.037 -0.176 0.000 0.673 378 A CB 0.358 19.268 19.000 -0.150 0.000 0.830 378 A HN 0.218 nan 8.150 nan 0.000 0.453 379 A N -0.349 122.388 122.820 -0.138 0.000 3.410 379 A HA 0.564 4.817 4.320 -0.112 0.000 0.276 379 A C -2.036 175.504 177.584 -0.074 0.000 0.995 379 A CA -0.681 51.307 52.037 -0.082 0.000 0.934 379 A CB 0.379 19.335 19.000 -0.074 0.000 1.191 379 A HN 0.159 nan 8.150 nan 0.000 0.511 380 P HA -0.109 nan 4.420 nan 0.000 0.239 380 P C 0.773 178.283 177.300 0.349 0.000 1.184 380 P CA 0.860 64.060 63.100 0.166 0.000 0.760 380 P CB 0.304 32.152 31.700 0.246 0.000 0.884 381 E N 0.266 120.568 120.200 0.170 0.000 2.489 381 E HA -0.049 4.233 4.350 -0.112 0.000 0.193 381 E C 0.419 177.102 176.600 0.139 0.000 1.057 381 E CA 0.076 56.570 56.400 0.157 0.000 0.866 381 E CB -0.334 29.419 29.700 0.088 0.000 0.916 381 E HN 0.236 nan 8.360 nan 0.000 0.500 382 R N 2.113 122.675 120.500 0.103 0.000 2.325 382 R HA 0.075 4.348 4.340 -0.112 0.000 0.323 382 R C 1.115 177.492 176.300 0.127 0.000 1.177 382 R CA -0.149 55.986 56.100 0.059 0.000 1.018 382 R CB 0.612 30.900 30.300 -0.020 0.000 1.070 382 R HN 0.129 nan 8.270 nan 0.000 0.495 383 E N 3.572 123.859 120.200 0.144 0.000 2.130 383 E HA -0.250 4.032 4.350 -0.112 0.000 0.196 383 E C 1.144 177.803 176.600 0.097 0.000 0.998 383 E CA 1.618 58.115 56.400 0.162 0.000 0.806 383 E CB 0.429 30.178 29.700 0.082 0.000 0.738 383 E HN 0.599 nan 8.360 nan 0.000 0.459 384 E N 0.296 120.508 120.200 0.020 0.000 2.204 384 E HA -0.132 4.151 4.350 -0.112 0.000 0.194 384 E C 1.881 178.405 176.600 -0.127 0.000 0.989 384 E CA 1.054 57.427 56.400 -0.045 0.000 0.824 384 E CB -0.458 29.218 29.700 -0.040 0.000 0.756 384 E HN 0.254 nan 8.360 nan 0.000 0.477 385 A N 1.030 123.775 122.820 -0.125 0.000 1.872 385 A HA -0.054 4.199 4.320 -0.112 0.000 0.214 385 A C 2.027 179.431 177.584 -0.300 0.000 1.187 385 A CA 1.010 52.900 52.037 -0.244 0.000 0.614 385 A CB -1.161 17.677 19.000 -0.270 0.000 0.826 385 A HN 0.363 nan 8.150 nan 0.000 0.442 386 W N -0.207 121.005 121.300 -0.146 0.000 2.358 386 W HA -0.074 4.504 4.660 -0.137 0.000 0.303 386 W C 2.577 178.998 176.519 -0.162 0.000 1.208 386 W CA 1.323 58.585 57.345 -0.138 0.000 1.274 386 W CB -0.092 29.330 29.460 -0.064 0.000 1.138 386 W HN 0.284 nan 8.180 nan 0.000 0.515 387 R N 0.470 121.005 120.500 0.058 0.000 2.070 387 R HA -0.171 4.102 4.340 -0.112 0.000 0.233 387 R C 2.120 178.311 176.300 -0.182 0.000 1.137 387 R CA 2.199 58.270 56.100 -0.048 0.000 0.945 387 R CB -0.713 29.552 30.300 -0.060 0.000 0.845 387 R HN 0.025 nan 8.270 nan 0.000 0.430 388 S N 1.365 116.836 115.700 -0.382 0.000 2.370 388 S HA -0.172 4.231 4.470 -0.112 0.000 0.226 388 S C 1.788 175.996 174.600 -0.652 0.000 1.033 388 S CA 1.270 59.039 58.200 -0.718 0.000 1.011 388 S CB -0.411 61.904 63.200 -1.475 0.000 0.852 388 S HN 0.302 nan 8.310 nan 0.000 0.457 389 L N 2.293 123.215 121.223 -0.502 0.000 2.012 389 L HA -0.005 4.268 4.340 -0.112 0.000 0.210 389 L C 2.288 179.142 176.870 -0.025 0.000 1.073 389 L CA 2.165 56.920 54.840 -0.141 0.000 0.748 389 L CB -1.476 40.519 42.059 -0.107 0.000 0.891 389 L HN 0.300 nan 8.230 nan 0.000 0.431 390 G N -0.488 108.307 108.800 -0.009 0.000 2.446 390 G HA2 -0.244 3.649 3.960 -0.112 0.000 0.217 390 G HA3 -0.244 3.649 3.960 -0.112 0.000 0.217 390 G C 1.620 176.513 174.900 -0.012 0.000 1.168 390 G CA 1.137 46.254 45.100 0.028 0.000 0.771 390 G HN 0.449 nan 8.290 nan 0.000 0.551 391 L N 0.364 121.551 121.223 -0.059 0.000 2.056 391 L HA -0.075 4.198 4.340 -0.112 0.000 0.207 391 L C 3.213 180.056 176.870 -0.044 0.000 1.078 391 L CA 1.565 56.369 54.840 -0.060 0.000 0.749 391 L CB -0.851 41.156 42.059 -0.087 0.000 0.901 391 L HN 0.172 nan 8.230 nan 0.000 0.433 392 T N -1.150 113.386 114.554 -0.031 0.000 2.746 392 T HA -0.191 4.091 4.350 -0.112 0.000 0.267 392 T C 1.946 176.664 174.700 0.029 0.000 1.039 392 T CA 1.053 63.166 62.100 0.021 0.000 1.142 392 T CB -0.124 68.818 68.868 0.125 0.000 0.866 392 T HN 0.275 nan 8.240 nan 0.000 0.444 393 Q N 0.822 120.648 119.800 0.043 0.000 2.046 393 Q HA 0.050 4.322 4.340 -0.112 0.000 0.200 393 Q C 2.781 178.797 176.000 0.026 0.000 0.975 393 Q CA 1.573 57.407 55.803 0.052 0.000 0.836 393 Q CB -0.794 27.997 28.738 0.087 0.000 0.896 393 Q HN 0.582 nan 8.270 nan 0.000 0.428 394 A N 1.346 124.174 122.820 0.013 0.000 1.902 394 A HA -0.204 4.049 4.320 -0.112 0.000 0.217 394 A C 1.958 179.567 177.584 0.043 0.000 1.181 394 A CA 1.505 53.548 52.037 0.009 0.000 0.623 394 A CB -0.484 18.513 19.000 -0.004 0.000 0.818 394 A HN 0.394 nan 8.150 nan 0.000 0.443 395 E N -0.684 119.534 120.200 0.030 0.000 2.204 395 E HA -0.180 4.103 4.350 -0.112 0.000 0.195 395 E C 0.837 177.500 176.600 0.104 0.000 0.990 395 E CA 1.030 57.464 56.400 0.056 0.000 0.821 395 E CB -0.137 29.475 29.700 -0.146 0.000 0.750 395 E HN 0.556 nan 8.360 nan 0.000 0.477 396 N N 0.585 119.316 118.700 0.051 0.000 2.295 396 N HA -0.045 4.627 4.740 -0.112 0.000 0.221 396 N C -0.609 174.905 175.510 0.006 0.000 1.129 396 N CA 0.192 53.266 53.050 0.040 0.000 0.836 396 N CB 0.224 38.729 38.487 0.029 0.000 1.040 396 N HN -0.076 nan 8.380 nan 0.000 0.494 397 E N -0.306 119.892 120.200 -0.003 0.000 2.957 397 E HA -0.216 4.066 4.350 -0.112 0.000 0.287 397 E C -1.131 175.412 176.600 -0.094 0.000 0.976 397 E CA 0.779 57.130 56.400 -0.082 0.000 0.907 397 E CB -1.715 27.896 29.700 -0.148 0.000 1.456 397 E HN 0.484 nan 8.360 nan 0.000 0.421 398 K N 0.216 120.589 120.400 -0.046 0.000 2.762 398 K HA 0.211 4.463 4.320 -0.112 0.000 0.180 398 K C 0.008 176.589 176.600 -0.031 0.000 1.067 398 K CA -0.413 55.850 56.287 -0.040 0.000 0.973 398 K CB 0.825 33.317 32.500 -0.014 0.000 1.290 398 K HN -0.028 nan 8.250 nan 0.000 0.604 399 D N 1.001 121.371 120.400 -0.049 0.000 2.149 399 D HA -0.141 4.431 4.640 -0.112 0.000 0.198 399 D C 1.885 178.151 176.300 -0.057 0.000 0.990 399 D CA 1.400 55.367 54.000 -0.056 0.000 0.839 399 D CB 0.231 40.992 40.800 -0.065 0.000 0.948 399 D HN 0.662 nan 8.370 nan 0.000 0.460 400 G N 0.876 109.649 108.800 -0.046 0.000 2.421 400 G HA2 -0.186 3.706 3.960 -0.112 0.000 0.216 400 G HA3 -0.186 3.706 3.960 -0.112 0.000 0.216 400 G C 1.821 176.701 174.900 -0.033 0.000 1.171 400 G CA 0.201 45.276 45.100 -0.042 0.000 0.775 400 G HN 0.246 nan 8.290 nan 0.000 0.543 401 L N 0.640 121.847 121.223 -0.028 0.000 2.141 401 L HA 0.013 4.286 4.340 -0.112 0.000 0.209 401 L C 3.395 180.348 176.870 0.138 0.000 1.094 401 L CA 0.741 55.595 54.840 0.022 0.000 0.763 401 L CB -0.375 41.685 42.059 0.002 0.000 0.908 401 L HN 0.309 nan 8.230 nan 0.000 0.437 402 A N 0.662 123.519 122.820 0.062 0.000 1.883 402 A HA -0.210 4.043 4.320 -0.112 0.000 0.217 402 A C 2.204 179.797 177.584 0.016 0.000 1.186 402 A CA 1.678 53.741 52.037 0.044 0.000 0.624 402 A CB -0.659 18.335 19.000 -0.010 0.000 0.822 402 A HN 0.347 nan 8.150 nan 0.000 0.444 403 I N -0.435 120.107 120.570 -0.047 0.000 2.226 403 I HA -0.247 3.856 4.170 -0.112 0.000 0.245 403 I C 2.283 178.390 176.117 -0.017 0.000 1.100 403 I CA 1.221 62.462 61.300 -0.100 0.000 1.374 403 I CB -0.323 37.562 38.000 -0.193 0.000 1.057 403 I HN 0.316 nan 8.210 nan 0.000 0.413 404 I N 0.773 121.370 120.570 0.045 0.000 2.179 404 I HA -0.296 3.807 4.170 -0.112 0.000 0.242 404 I C 2.809 179.019 176.117 0.155 0.000 1.088 404 I CA 1.467 62.822 61.300 0.092 0.000 1.357 404 I CB -0.514 37.586 38.000 0.167 0.000 1.051 404 I HN 0.179 nan 8.210 nan 0.000 0.409 405 A N 0.924 123.911 122.820 0.279 0.000 1.873 405 A HA -0.138 4.115 4.320 -0.112 0.000 0.215 405 A C 2.294 179.973 177.584 0.158 0.000 1.186 405 A CA 1.374 53.627 52.037 0.360 0.000 0.616 405 A CB -0.899 18.327 19.000 0.377 0.000 0.823 405 A HN 0.369 nan 8.150 nan 0.000 0.442 406 L N -0.172 121.093 121.223 0.069 0.000 2.083 406 L HA -0.199 4.073 4.340 -0.112 0.000 0.209 406 L C 2.221 179.048 176.870 -0.071 0.000 1.083 406 L CA 1.091 55.930 54.840 -0.003 0.000 0.752 406 L CB -0.621 41.422 42.059 -0.026 0.000 0.899 406 L HN 0.351 nan 8.230 nan 0.000 0.433 407 N N -0.936 117.698 118.700 -0.111 0.000 2.223 407 N HA -0.178 4.494 4.740 -0.112 0.000 0.185 407 N C 1.804 177.125 175.510 -0.316 0.000 1.016 407 N CA 1.041 53.980 53.050 -0.185 0.000 0.863 407 N CB -0.271 38.095 38.487 -0.202 0.000 0.983 407 N HN 0.430 nan 8.380 nan 0.000 0.429 408 H N 0.381 119.199 119.070 -0.421 0.000 2.357 408 H HA 0.055 4.536 4.556 -0.125 0.000 0.301 408 H C 1.853 176.930 175.328 -0.417 0.000 1.082 408 H CA 1.384 57.029 56.048 -0.671 0.000 1.342 408 H CB -0.101 28.633 29.762 -1.714 0.000 1.389 408 H HN 0.211 nan 8.280 nan 0.000 0.511 409 A N 1.314 124.056 122.820 -0.131 0.000 1.933 409 A HA -0.175 4.078 4.320 -0.112 0.000 0.218 409 A C 2.486 180.028 177.584 -0.071 0.000 1.175 409 A CA 1.456 53.483 52.037 -0.018 0.000 0.628 409 A CB -0.499 18.521 19.000 0.033 0.000 0.814 409 A HN 0.323 nan 8.150 nan 0.000 0.444 410 R N -1.309 119.124 120.500 -0.113 0.000 2.096 410 R HA -0.160 4.113 4.340 -0.112 0.000 0.235 410 R C 2.045 178.306 176.300 -0.065 0.000 1.127 410 R CA 1.992 58.020 56.100 -0.119 0.000 0.968 410 R CB -0.308 29.934 30.300 -0.097 0.000 0.861 410 R HN 0.446 nan 8.270 nan 0.000 0.440 411 M N 0.670 120.220 119.600 -0.084 0.000 2.132 411 M HA -0.042 4.370 4.480 -0.112 0.000 0.263 411 M C 1.814 178.096 176.300 -0.030 0.000 1.065 411 M CA 1.609 56.872 55.300 -0.062 0.000 1.122 411 M CB -0.058 32.483 32.600 -0.098 0.000 1.365 411 M HN 0.209 nan 8.290 nan 0.000 0.411 412 L N -1.087 120.121 121.223 -0.024 0.000 2.217 412 L HA -0.008 4.264 4.340 -0.112 0.000 0.211 412 L C 0.204 177.079 176.870 0.009 0.000 1.107 412 L CA 0.512 55.358 54.840 0.010 0.000 0.783 412 L CB -0.283 41.805 42.059 0.049 0.000 0.919 412 L HN 0.253 nan 8.230 nan 0.000 0.442 413 D N -1.173 119.222 120.400 -0.007 0.000 2.337 413 D HA 0.178 4.750 4.640 -0.112 0.000 0.238 413 D C -2.213 174.079 176.300 -0.013 0.000 1.331 413 D CA -1.532 52.464 54.000 -0.006 0.000 0.967 413 D CB 1.450 42.245 40.800 -0.007 0.000 1.382 413 D HN -0.202 nan 8.370 nan 0.000 0.549 414 P HA 0.031 nan 4.420 nan 0.000 0.242 414 P C 0.732 178.153 177.300 0.201 0.000 1.197 414 P CA 0.447 63.608 63.100 0.101 0.000 0.765 414 P CB 0.393 32.145 31.700 0.086 0.000 0.936 415 K N -0.901 119.555 120.400 0.093 0.000 2.373 415 K HA 0.098 4.350 4.320 -0.112 0.000 0.202 415 K C 0.193 176.827 176.600 0.056 0.000 1.025 415 K CA 0.037 56.376 56.287 0.086 0.000 1.115 415 K CB -0.124 32.392 32.500 0.026 0.000 0.858 415 K HN 0.101 nan 8.250 nan 0.000 0.525 416 D N 2.199 122.596 120.400 -0.004 0.000 2.359 416 D HA -0.006 4.566 4.640 -0.112 0.000 0.250 416 D C 1.282 177.570 176.300 -0.020 0.000 1.264 416 D CA -0.126 53.853 54.000 -0.035 0.000 0.911 416 D CB 0.425 41.184 40.800 -0.069 0.000 1.056 416 D HN 0.192 nan 8.370 nan 0.000 0.499 417 I N 1.694 122.307 120.570 0.072 0.000 2.761 417 I HA -0.008 4.095 4.170 -0.112 0.000 0.261 417 I C 1.697 177.989 176.117 0.291 0.000 1.198 417 I CA 0.460 61.876 61.300 0.193 0.000 1.482 417 I CB 0.110 38.104 38.000 -0.010 0.000 1.100 417 I HN 0.251 nan 8.210 nan 0.000 0.445 418 A N 1.413 124.325 122.820 0.153 0.000 1.972 418 A HA -0.062 4.191 4.320 -0.112 0.000 0.219 418 A C 2.360 179.983 177.584 0.064 0.000 1.169 418 A CA 1.893 54.005 52.037 0.125 0.000 0.635 418 A CB -0.967 18.066 19.000 0.055 0.000 0.810 418 A HN 0.368 nan 8.150 nan 0.000 0.446 419 V N -0.263 119.638 119.914 -0.020 0.000 2.358 419 V HA -0.222 3.830 4.120 -0.112 0.000 0.246 419 V C 2.427 178.488 176.094 -0.054 0.000 1.047 419 V CA 1.998 64.241 62.300 -0.095 0.000 1.035 419 V CB -0.996 30.700 31.823 -0.211 0.000 0.658 419 V HN 0.652 nan 8.190 nan 0.000 0.452 420 H N 0.271 119.413 119.070 0.121 0.000 2.357 420 H HA -0.021 4.467 4.556 -0.112 0.000 0.301 420 H C 2.388 177.792 175.328 0.127 0.000 1.082 420 H CA 1.623 57.760 56.048 0.148 0.000 1.342 420 H CB -0.512 29.375 29.762 0.209 0.000 1.389 420 H HN 0.460 nan 8.280 nan 0.000 0.511 421 A N 1.280 124.253 122.820 0.255 0.000 1.902 421 A HA -0.089 4.164 4.320 -0.112 0.000 0.217 421 A C 2.709 180.265 177.584 -0.046 0.000 1.181 421 A CA 1.830 53.839 52.037 -0.047 0.000 0.623 421 A CB -0.807 18.111 19.000 -0.137 0.000 0.818 421 A HN 0.432 nan 8.150 nan 0.000 0.443 422 A N -0.484 122.335 122.820 -0.001 0.000 1.930 422 A HA 0.020 4.272 4.320 -0.112 0.000 0.217 422 A C 2.163 179.728 177.584 -0.033 0.000 1.175 422 A CA 1.372 53.394 52.037 -0.024 0.000 0.627 422 A CB -0.549 18.438 19.000 -0.023 0.000 0.815 422 A HN 0.462 nan 8.150 nan 0.000 0.443 423 L N -0.769 120.455 121.223 0.002 0.000 2.046 423 L HA -0.203 4.069 4.340 -0.112 0.000 0.208 423 L C 3.112 180.019 176.870 0.061 0.000 1.077 423 L CA 1.007 55.846 54.840 -0.002 0.000 0.747 423 L CB -0.505 41.626 42.059 0.120 0.000 0.896 423 L HN 0.448 nan 8.230 nan 0.000 0.432 424 A N -0.368 122.496 122.820 0.074 0.000 1.883 424 A HA -0.175 4.077 4.320 -0.112 0.000 0.217 424 A C 2.316 179.901 177.584 0.001 0.000 1.186 424 A CA 2.011 54.074 52.037 0.043 0.000 0.624 424 A CB -0.859 18.117 19.000 -0.040 0.000 0.822 424 A HN 0.199 nan 8.150 nan 0.000 0.444 425 V N -0.407 119.483 119.914 -0.041 0.000 2.270 425 V HA -0.208 3.845 4.120 -0.112 0.000 0.245 425 V C 2.793 178.862 176.094 -0.043 0.000 1.043 425 V CA 2.371 64.645 62.300 -0.044 0.000 1.014 425 V CB -0.863 30.934 31.823 -0.044 0.000 0.645 425 V HN 0.551 nan 8.190 nan 0.000 0.447 426 S N -1.448 114.205 115.700 -0.078 0.000 2.382 426 S HA -0.182 4.220 4.470 -0.112 0.000 0.228 426 S C 1.907 176.435 174.600 -0.120 0.000 1.027 426 S CA 1.089 59.217 58.200 -0.120 0.000 0.991 426 S CB -0.398 62.697 63.200 -0.175 0.000 0.823 426 S HN 0.630 nan 8.310 nan 0.000 0.469 427 H N 1.143 120.199 119.070 -0.022 0.000 2.389 427 H HA 0.027 4.520 4.556 -0.106 0.000 0.299 427 H C 2.378 177.680 175.328 -0.043 0.000 1.081 427 H CA 1.509 57.546 56.048 -0.018 0.000 1.345 427 H CB -0.715 29.046 29.762 -0.002 0.000 1.393 427 H HN 0.326 nan 8.280 nan 0.000 0.520 428 T N 1.590 116.177 114.554 0.055 0.000 2.708 428 T HA -0.130 4.152 4.350 -0.112 0.000 0.266 428 T C 1.897 176.489 174.700 -0.180 0.000 1.037 428 T CA 1.272 63.349 62.100 -0.038 0.000 1.146 428 T CB -0.073 68.776 68.868 -0.032 0.000 0.865 428 T HN 0.396 nan 8.240 nan 0.000 0.435 429 N N 1.280 119.903 118.700 -0.129 0.000 2.104 429 N HA -0.084 4.589 4.740 -0.112 0.000 0.190 429 N C 1.665 177.064 175.510 -0.186 0.000 1.024 429 N CA 0.894 53.846 53.050 -0.162 0.000 0.853 429 N CB -0.259 38.189 38.487 -0.065 0.000 1.008 429 N HN 0.421 nan 8.380 nan 0.000 0.424 430 E N 0.317 120.478 120.200 -0.066 0.000 2.511 430 E HA -0.049 4.234 4.350 -0.112 0.000 0.196 430 E C -0.418 176.266 176.600 0.140 0.000 1.066 430 E CA -0.005 56.427 56.400 0.053 0.000 0.871 430 E CB -0.356 29.396 29.700 0.087 0.000 0.863 430 E HN 0.477 nan 8.360 nan 0.000 0.520 431 H N 0.191 119.323 119.070 0.104 0.000 2.713 431 H HA -0.134 4.352 4.556 -0.115 0.000 0.311 431 H C -0.544 174.845 175.328 0.102 0.000 1.175 431 H CA 0.540 56.653 56.048 0.108 0.000 1.143 431 H CB -1.880 27.934 29.762 0.087 0.000 1.434 431 H HN 0.060 nan 8.280 nan 0.000 0.418 432 N N 0.295 119.092 118.700 0.161 0.000 2.767 432 N HA 0.389 5.061 4.740 -0.112 0.000 0.238 432 N C 1.025 176.574 175.510 0.065 0.000 1.083 432 N CA 0.584 53.691 53.050 0.095 0.000 0.964 432 N CB 1.268 39.789 38.487 0.057 0.000 1.252 432 N HN 0.528 nan 8.380 nan 0.000 0.512 433 A N 2.383 125.277 122.820 0.123 0.000 1.898 433 A HA -0.146 4.107 4.320 -0.112 0.000 0.216 433 A C 1.956 179.611 177.584 0.118 0.000 1.181 433 A CA 1.034 53.190 52.037 0.199 0.000 0.620 433 A CB -0.145 19.072 19.000 0.362 0.000 0.819 433 A HN 0.505 nan 8.150 nan 0.000 0.442 434 N N 0.335 119.067 118.700 0.052 0.000 2.120 434 N HA -0.143 4.529 4.740 -0.112 0.000 0.188 434 N C 1.996 177.466 175.510 -0.065 0.000 1.024 434 N CA 1.471 54.522 53.050 0.002 0.000 0.852 434 N CB -0.333 38.141 38.487 -0.022 0.000 1.003 434 N HN 0.479 nan 8.380 nan 0.000 0.424 435 A N 1.276 123.996 122.820 -0.167 0.000 1.930 435 A HA 0.054 4.307 4.320 -0.112 0.000 0.217 435 A C 2.411 179.877 177.584 -0.196 0.000 1.175 435 A CA 1.657 53.495 52.037 -0.331 0.000 0.627 435 A CB -0.615 17.862 19.000 -0.872 0.000 0.815 435 A HN 0.332 nan 8.150 nan 0.000 0.443 436 A N -0.136 122.632 122.820 -0.087 0.000 1.877 436 A HA -0.049 4.204 4.320 -0.112 0.000 0.216 436 A C 2.174 179.750 177.584 -0.012 0.000 1.186 436 A CA 1.541 53.595 52.037 0.028 0.000 0.620 436 A CB -0.632 18.400 19.000 0.053 0.000 0.822 436 A HN 0.462 nan 8.150 nan 0.000 0.443 437 L N -0.760 120.447 121.223 -0.027 0.000 2.056 437 L HA -0.170 4.102 4.340 -0.112 0.000 0.207 437 L C 3.095 179.934 176.870 -0.051 0.000 1.078 437 L CA 1.037 55.843 54.840 -0.056 0.000 0.749 437 L CB -0.551 41.489 42.059 -0.032 0.000 0.901 437 L HN 0.424 nan 8.230 nan 0.000 0.433 438 A N -0.549 122.246 122.820 -0.041 0.000 1.940 438 A HA -0.209 4.043 4.320 -0.112 0.000 0.219 438 A C 2.493 180.062 177.584 -0.024 0.000 1.176 438 A CA 2.232 54.245 52.037 -0.040 0.000 0.631 438 A CB -0.579 18.395 19.000 -0.043 0.000 0.814 438 A HN 0.416 nan 8.150 nan 0.000 0.446 439 S N -0.220 115.492 115.700 0.020 0.000 2.371 439 S HA -0.021 4.381 4.470 -0.112 0.000 0.224 439 S C 1.797 176.443 174.600 0.077 0.000 1.029 439 S CA 1.232 59.485 58.200 0.089 0.000 0.978 439 S CB -0.413 62.886 63.200 0.165 0.000 0.833 439 S HN 0.505 nan 8.310 nan 0.000 0.466 440 L N 1.155 122.389 121.223 0.019 0.000 2.046 440 L HA -0.091 4.182 4.340 -0.112 0.000 0.208 440 L C 2.757 179.667 176.870 0.067 0.000 1.077 440 L CA 1.244 56.093 54.840 0.015 0.000 0.747 440 L CB -0.393 41.601 42.059 -0.109 0.000 0.896 440 L HN 0.252 nan 8.230 nan 0.000 0.432 441 R N 0.208 120.697 120.500 -0.018 0.000 2.073 441 R HA -0.178 4.095 4.340 -0.112 0.000 0.234 441 R C 2.304 178.561 176.300 -0.072 0.000 1.134 441 R CA 1.504 57.576 56.100 -0.046 0.000 0.952 441 R CB -0.224 30.034 30.300 -0.070 0.000 0.850 441 R HN 0.340 nan 8.270 nan 0.000 0.433 442 A N -0.017 122.718 122.820 -0.143 0.000 1.930 442 A HA -0.188 4.065 4.320 -0.112 0.000 0.217 442 A C 1.866 179.257 177.584 -0.321 0.000 1.175 442 A CA 1.126 52.944 52.037 -0.365 0.000 0.627 442 A CB -0.989 17.574 19.000 -0.729 0.000 0.815 442 A HN 0.720 nan 8.150 nan 0.000 0.443 443 W N 0.385 121.540 121.300 -0.242 0.000 2.318 443 W HA -0.220 4.373 4.660 -0.113 0.000 0.313 443 W C 1.722 178.222 176.519 -0.031 0.000 1.221 443 W CA 2.142 59.459 57.345 -0.046 0.000 1.266 443 W CB -0.393 29.064 29.460 -0.005 0.000 1.150 443 W HN 0.290 nan 8.180 nan 0.000 0.496 444 L N 0.524 121.720 121.223 -0.045 0.000 1.993 444 L HA -0.098 4.175 4.340 -0.112 0.000 0.206 444 L C 2.404 179.163 176.870 -0.184 0.000 1.074 444 L CA 2.074 56.759 54.840 -0.259 0.000 0.746 444 L CB -1.183 40.817 42.059 -0.099 0.000 0.896 444 L HN 0.047 nan 8.230 nan 0.000 0.435 445 L N -0.993 120.158 121.223 -0.120 0.000 2.456 445 L HA -0.092 4.181 4.340 -0.112 0.000 0.224 445 L C 2.188 178.997 176.870 -0.102 0.000 1.148 445 L CA 0.575 55.363 54.840 -0.086 0.000 0.825 445 L CB -0.621 41.391 42.059 -0.077 0.000 0.937 445 L HN 0.229 nan 8.230 nan 0.000 0.450 446 S N -0.942 114.673 115.700 -0.143 0.000 2.481 446 S HA -0.051 4.352 4.470 -0.112 0.000 0.231 446 S C 0.761 175.286 174.600 -0.124 0.000 0.996 446 S CA 0.594 58.728 58.200 -0.110 0.000 0.942 446 S CB -0.134 63.029 63.200 -0.062 0.000 0.768 446 S HN 0.480 nan 8.310 nan 0.000 0.520 447 Q N 1.086 120.781 119.800 -0.174 0.000 2.279 447 Q HA 0.201 4.474 4.340 -0.112 0.000 0.256 447 Q C -1.941 173.948 176.000 -0.186 0.000 0.937 447 Q CA -2.198 53.483 55.803 -0.204 0.000 0.933 447 Q CB 0.904 29.468 28.738 -0.290 0.000 1.189 447 Q HN 0.036 nan 8.270 nan 0.000 0.417 448 P HA -0.286 nan 4.420 nan 0.000 0.218 448 P C 1.104 178.287 177.300 -0.195 0.000 1.146 448 P CA 1.372 64.383 63.100 -0.147 0.000 0.813 448 P CB 0.134 31.760 31.700 -0.123 0.000 0.778 449 Q N -1.546 118.054 119.800 -0.334 0.000 2.291 449 Q HA -0.175 4.097 4.340 -0.112 0.000 0.205 449 Q C 0.789 176.538 176.000 -0.418 0.000 0.970 449 Q CA 1.500 57.035 55.803 -0.445 0.000 0.876 449 Q CB -0.627 27.715 28.738 -0.661 0.000 0.935 449 Q HN 0.274 nan 8.270 nan 0.000 0.455 450 Y N 0.922 121.146 120.300 -0.126 0.000 2.453 450 Y HA 0.168 4.650 4.550 -0.113 0.000 0.247 450 Y C 1.747 177.584 175.900 -0.106 0.000 1.124 450 Y CA -0.041 57.986 58.100 -0.120 0.000 1.243 450 Y CB 0.218 38.580 38.460 -0.162 0.000 1.213 450 Y HN 0.342 nan 8.280 nan 0.000 0.523 451 E N 0.305 120.512 120.200 0.011 0.000 2.265 451 E HA -0.250 4.033 4.350 -0.112 0.000 0.196 451 E C 1.914 178.506 176.600 -0.012 0.000 0.996 451 E CA 1.326 57.717 56.400 -0.016 0.000 0.832 451 E CB -0.258 29.416 29.700 -0.044 0.000 0.756 451 E HN 0.539 nan 8.360 nan 0.000 0.491 452 Q N 1.638 121.435 119.800 -0.006 0.000 2.291 452 Q HA 0.059 4.331 4.340 -0.112 0.000 0.206 452 Q C 1.564 177.562 176.000 -0.003 0.000 0.976 452 Q CA 1.357 57.156 55.803 -0.007 0.000 0.875 452 Q CB -0.880 27.853 28.738 -0.007 0.000 0.927 452 Q HN 0.410 nan 8.270 nan 0.000 0.450 475 F N 7.815 127.483 119.950 -0.471 0.000 2.405 475 F HA 0.242 4.700 4.527 -0.116 0.000 0.358 475 F C 0.558 176.098 175.800 -0.434 0.000 1.151 475 F CA -0.415 57.315 58.000 -0.451 0.000 1.161 475 F CB 0.329 38.878 39.000 -0.752 0.000 1.245 475 F HN 0.552 nan 8.300 nan 0.000 0.545 476 F N 4.869 124.400 119.950 -0.699 0.000 2.095 476 F HA -0.168 4.290 4.527 -0.114 0.000 0.298 476 F C 2.097 177.606 175.800 -0.484 0.000 1.104 476 F CA 2.169 59.919 58.000 -0.417 0.000 1.232 476 F CB -0.233 38.696 39.000 -0.118 0.000 0.987 476 F HN 0.494 nan 8.300 nan 0.000 0.475 477 A N -0.284 122.169 122.820 -0.612 0.000 1.972 477 A HA 0.314 4.567 4.320 -0.112 0.000 0.219 477 A C 1.315 178.725 177.584 -0.291 0.000 1.169 477 A CA 1.243 53.040 52.037 -0.400 0.000 0.635 477 A CB -0.930 17.861 19.000 -0.347 0.000 0.810 477 A HN 0.647 nan 8.150 nan 0.000 0.446 478 A N -1.600 121.075 122.820 -0.241 0.000 3.330 478 A HA 0.525 4.777 4.320 -0.112 0.000 0.256 478 A C -1.841 175.801 177.584 0.096 0.000 1.185 478 A CA -0.313 51.727 52.037 0.006 0.000 0.940 478 A CB 0.315 19.414 19.000 0.165 0.000 1.397 478 A HN 0.114 nan 8.150 nan 0.000 0.678 479 P HA -0.173 nan 4.420 nan 0.000 0.214 479 P C 0.983 178.261 177.300 -0.037 0.000 1.162 479 P CA 1.639 64.582 63.100 -0.263 0.000 0.879 479 P CB 0.096 31.299 31.700 -0.828 0.000 0.786 480 N N -0.609 118.073 118.700 -0.030 0.000 2.354 480 N HA -0.094 4.579 4.740 -0.112 0.000 0.179 480 N C 1.654 177.182 175.510 0.030 0.000 1.021 480 N CA 0.503 53.563 53.050 0.017 0.000 0.887 480 N CB -0.341 38.151 38.487 0.008 0.000 0.974 480 N HN 0.130 nan 8.380 nan 0.000 0.437 481 E N 0.327 120.548 120.200 0.035 0.000 2.077 481 E HA -0.202 4.081 4.350 -0.112 0.000 0.193 481 E C 1.491 178.105 176.600 0.024 0.000 0.989 481 E CA 0.898 57.313 56.400 0.024 0.000 0.800 481 E CB -0.331 29.387 29.700 0.031 0.000 0.746 481 E HN 0.475 nan 8.360 nan 0.000 0.452 482 Y N 0.683 120.952 120.300 -0.053 0.000 2.145 482 Y HA -0.272 4.210 4.550 -0.114 0.000 0.286 482 Y C 2.636 178.473 175.900 -0.106 0.000 1.145 482 Y CA 2.839 60.855 58.100 -0.140 0.000 1.148 482 Y CB -0.348 37.995 38.460 -0.195 0.000 0.981 482 Y HN 0.017 nan 8.280 nan 0.000 0.507 483 R N 0.947 121.522 120.500 0.125 0.000 2.081 483 R HA -0.181 4.092 4.340 -0.112 0.000 0.235 483 R C 2.161 178.432 176.300 -0.049 0.000 1.131 483 R CA 1.871 58.005 56.100 0.057 0.000 0.960 483 R CB -1.576 28.788 30.300 0.106 0.000 0.856 483 R HN 0.718 nan 8.270 nan 0.000 0.436 484 E N -0.478 119.693 120.200 -0.048 0.000 2.077 484 E HA -0.161 4.121 4.350 -0.112 0.000 0.193 484 E C 2.058 178.583 176.600 -0.125 0.000 0.989 484 E CA 1.369 57.729 56.400 -0.067 0.000 0.800 484 E CB -0.364 29.307 29.700 -0.049 0.000 0.746 484 E HN 0.586 nan 8.360 nan 0.000 0.452 485 C N 0.489 119.674 119.300 -0.191 0.000 2.446 485 C HA -0.036 4.357 4.460 -0.112 0.000 0.277 485 C C 2.804 177.594 174.990 -0.334 0.000 1.275 485 C CA 0.865 59.726 59.018 -0.261 0.000 1.727 485 C CB -1.038 26.508 27.740 -0.324 0.000 2.010 485 C HN 0.484 nan 8.230 nan 0.000 0.486 486 R N 0.227 120.482 120.500 -0.409 0.000 2.091 486 R HA -0.149 4.124 4.340 -0.112 0.000 0.238 486 R C 2.032 178.261 176.300 -0.119 0.000 1.136 486 R CA 2.127 58.018 56.100 -0.348 0.000 0.959 486 R CB -0.441 29.709 30.300 -0.251 0.000 0.856 486 R HN 0.521 nan 8.270 nan 0.000 0.437 487 T N 1.385 115.900 114.554 -0.065 0.000 2.737 487 T HA -0.081 4.202 4.350 -0.112 0.000 0.265 487 T C 1.842 176.518 174.700 -0.039 0.000 1.038 487 T CA 1.201 63.304 62.100 0.004 0.000 1.144 487 T CB -0.156 68.706 68.868 -0.009 0.000 0.866 487 T HN 0.149 nan 8.240 nan 0.000 0.434 488 L N 0.486 121.650 121.223 -0.097 0.000 1.990 488 L HA -0.123 4.150 4.340 -0.112 0.000 0.213 488 L C 2.558 179.325 176.870 -0.172 0.000 1.072 488 L CA 1.391 56.160 54.840 -0.118 0.000 0.755 488 L CB -0.659 41.325 42.059 -0.125 0.000 0.889 488 L HN 0.254 nan 8.230 nan 0.000 0.432 489 L N -1.358 119.718 121.223 -0.244 0.000 2.046 489 L HA -0.243 4.030 4.340 -0.112 0.000 0.208 489 L C 2.514 179.188 176.870 -0.326 0.000 1.077 489 L CA 1.333 55.974 54.840 -0.331 0.000 0.747 489 L CB -0.667 41.126 42.059 -0.442 0.000 0.896 489 L HN 0.306 nan 8.230 nan 0.000 0.432 490 H N -0.791 118.184 119.070 -0.158 0.000 2.353 490 H HA -0.116 4.373 4.556 -0.112 0.000 0.300 490 H C 2.308 177.579 175.328 -0.094 0.000 1.090 490 H CA 1.187 57.168 56.048 -0.112 0.000 1.327 490 H CB -0.030 29.690 29.762 -0.071 0.000 1.383 490 H HN 0.370 nan 8.280 nan 0.000 0.508 491 A N 0.970 123.803 122.820 0.021 0.000 1.908 491 A HA -0.178 4.074 4.320 -0.112 0.000 0.218 491 A C 2.512 180.075 177.584 -0.036 0.000 1.181 491 A CA 1.596 53.629 52.037 -0.006 0.000 0.627 491 A CB -1.053 17.936 19.000 -0.018 0.000 0.818 491 A HN 0.489 nan 8.150 nan 0.000 0.445 492 A N -1.004 121.743 122.820 -0.122 0.000 1.933 492 A HA 0.006 4.259 4.320 -0.112 0.000 0.218 492 A C 2.043 179.565 177.584 -0.103 0.000 1.175 492 A CA 1.663 53.581 52.037 -0.198 0.000 0.628 492 A CB -0.473 18.175 19.000 -0.587 0.000 0.814 492 A HN 0.468 nan 8.150 nan 0.000 0.444 493 L N 0.691 121.844 121.223 -0.117 0.000 2.156 493 L HA -0.113 4.159 4.340 -0.112 0.000 0.208 493 L C 2.453 179.320 176.870 -0.005 0.000 1.095 493 L CA 2.301 57.089 54.840 -0.087 0.000 0.770 493 L CB -0.612 41.360 42.059 -0.145 0.000 0.914 493 L HN 0.723 nan 8.230 nan 0.000 0.439 494 E N -1.780 118.427 120.200 0.013 0.000 2.274 494 E HA -0.196 4.086 4.350 -0.112 0.000 0.194 494 E C 1.927 178.548 176.600 0.036 0.000 0.996 494 E CA 0.971 57.388 56.400 0.028 0.000 0.840 494 E CB -0.346 29.370 29.700 0.026 0.000 0.772 494 E HN 0.484 nan 8.360 nan 0.000 0.491 495 M N 0.325 119.955 119.600 0.050 0.000 2.334 495 M HA 0.050 4.462 4.480 -0.112 0.000 0.266 495 M C 0.741 177.091 176.300 0.084 0.000 1.082 495 M CA 0.576 55.918 55.300 0.070 0.000 1.141 495 M CB 0.261 32.923 32.600 0.105 0.000 1.380 495 M HN -0.043 nan 8.290 nan 0.000 0.440 496 N N 0.726 119.490 118.700 0.107 0.000 2.733 496 N HA 0.262 4.935 4.740 -0.112 0.000 0.271 496 N C -2.787 172.770 175.510 0.079 0.000 1.720 496 N CA -1.901 51.217 53.050 0.114 0.000 0.803 496 N CB 0.926 39.544 38.487 0.218 0.000 1.208 496 N HN -0.081 nan 8.380 nan 0.000 0.498 497 P HA 0.168 nan 4.420 nan 0.000 0.269 497 P C -0.506 176.850 177.300 0.094 0.000 1.215 497 P CA 0.268 63.409 63.100 0.069 0.000 0.780 497 P CB 0.456 32.195 31.700 0.065 0.000 0.898 498 N N -1.754 117.037 118.700 0.151 0.000 2.754 498 N HA -0.177 4.496 4.740 -0.112 0.000 0.248 498 N C -0.388 175.211 175.510 0.148 0.000 1.093 498 N CA 0.852 53.997 53.050 0.159 0.000 0.699 498 N CB -1.270 37.270 38.487 0.090 0.000 1.016 498 N HN 0.572 nan 8.380 nan 0.000 0.552 499 D N -0.262 120.235 120.400 0.161 0.000 2.274 499 D HA 0.443 5.016 4.640 -0.112 0.000 0.239 499 D C 1.053 177.460 176.300 0.178 0.000 1.104 499 D CA 0.299 54.385 54.000 0.142 0.000 0.840 499 D CB 1.243 42.124 40.800 0.135 0.000 1.100 499 D HN 0.252 nan 8.370 nan 0.000 0.477 500 A N 4.345 127.248 122.820 0.137 0.000 1.933 500 A HA -0.198 4.054 4.320 -0.112 0.000 0.218 500 A C 1.883 179.520 177.584 0.089 0.000 1.175 500 A CA 1.215 53.316 52.037 0.106 0.000 0.628 500 A CB -0.136 18.892 19.000 0.046 0.000 0.814 500 A HN 0.609 nan 8.150 nan 0.000 0.444 501 Q N -0.428 119.437 119.800 0.108 0.000 2.245 501 Q HA 0.067 4.340 4.340 -0.112 0.000 0.201 501 Q C 2.117 178.103 176.000 -0.023 0.000 0.955 501 Q CA 0.715 56.560 55.803 0.071 0.000 0.870 501 Q CB -0.342 28.557 28.738 0.268 0.000 0.945 501 Q HN 0.718 nan 8.270 nan 0.000 0.461 502 L N -0.042 121.226 121.223 0.075 0.000 2.056 502 L HA -0.180 4.093 4.340 -0.112 0.000 0.207 502 L C 2.443 179.181 176.870 -0.220 0.000 1.078 502 L CA 1.049 55.841 54.840 -0.080 0.000 0.749 502 L CB -0.530 41.452 42.059 -0.130 0.000 0.901 502 L HN 0.294 nan 8.230 nan 0.000 0.433 503 H N -0.336 118.684 119.070 -0.083 0.000 2.389 503 H HA -0.047 4.441 4.556 -0.113 0.000 0.299 503 H C 2.264 177.512 175.328 -0.134 0.000 1.081 503 H CA 1.400 57.391 56.048 -0.095 0.000 1.345 503 H CB 0.037 29.765 29.762 -0.057 0.000 1.393 503 H HN 0.336 nan 8.280 nan 0.000 0.520 504 A N 0.536 123.334 122.820 -0.037 0.000 1.877 504 A HA -0.154 4.098 4.320 -0.112 0.000 0.216 504 A C 2.715 180.165 177.584 -0.225 0.000 1.186 504 A CA 1.839 53.804 52.037 -0.121 0.000 0.620 504 A CB -0.588 18.329 19.000 -0.139 0.000 0.822 504 A HN 0.333 nan 8.150 nan 0.000 0.443 505 S N -0.187 115.298 115.700 -0.359 0.000 2.382 505 S HA -0.072 4.330 4.470 -0.112 0.000 0.228 505 S C 1.792 176.153 174.600 -0.398 0.000 1.027 505 S CA 1.309 59.220 58.200 -0.481 0.000 0.991 505 S CB -0.417 62.342 63.200 -0.735 0.000 0.823 505 S HN 0.489 nan 8.310 nan 0.000 0.469 506 L N 1.055 122.055 121.223 -0.372 0.000 2.083 506 L HA -0.071 4.202 4.340 -0.112 0.000 0.209 506 L C 2.716 179.381 176.870 -0.342 0.000 1.083 506 L CA 1.073 55.629 54.840 -0.472 0.000 0.752 506 L CB -1.044 40.785 42.059 -0.384 0.000 0.899 506 L HN 0.427 nan 8.230 nan 0.000 0.433 507 G N -0.371 108.348 108.800 -0.134 0.000 2.459 507 G HA2 -0.240 3.653 3.960 -0.112 0.000 0.217 507 G HA3 -0.240 3.653 3.960 -0.112 0.000 0.217 507 G C 1.555 176.422 174.900 -0.054 0.000 1.183 507 G CA 1.109 46.195 45.100 -0.023 0.000 0.776 507 G HN 0.209 nan 8.290 nan 0.000 0.552 508 V N 0.865 120.698 119.914 -0.135 0.000 2.295 508 V HA -0.152 3.900 4.120 -0.112 0.000 0.246 508 V C 2.693 178.694 176.094 -0.154 0.000 1.049 508 V CA 1.688 63.913 62.300 -0.126 0.000 1.024 508 V CB -0.651 31.069 31.823 -0.172 0.000 0.648 508 V HN 0.356 nan 8.190 nan 0.000 0.447 509 L N -0.440 120.613 121.223 -0.283 0.000 1.990 509 L HA -0.233 4.040 4.340 -0.112 0.000 0.213 509 L C 2.357 179.110 176.870 -0.196 0.000 1.072 509 L CA 2.300 56.920 54.840 -0.367 0.000 0.755 509 L CB -0.766 40.897 42.059 -0.659 0.000 0.889 509 L HN 0.358 nan 8.230 nan 0.000 0.432 510 Y N -0.327 119.914 120.300 -0.099 0.000 2.439 510 Y HA -0.098 4.384 4.550 -0.112 0.000 0.292 510 Y C 2.394 178.215 175.900 -0.130 0.000 1.130 510 Y CA 1.043 59.107 58.100 -0.060 0.000 1.254 510 Y CB -1.123 37.307 38.460 -0.049 0.000 1.000 510 Y HN 0.379 nan 8.280 nan 0.000 0.554 511 N N -0.290 118.435 118.700 0.043 0.000 2.120 511 N HA -0.161 4.511 4.740 -0.112 0.000 0.188 511 N C 1.709 177.211 175.510 -0.013 0.000 1.024 511 N CA 0.800 53.855 53.050 0.008 0.000 0.852 511 N CB -0.433 38.118 38.487 0.107 0.000 1.003 511 N HN 0.130 nan 8.380 nan 0.000 0.424 512 L N 0.493 121.716 121.223 -0.001 0.000 2.042 512 L HA -0.114 4.159 4.340 -0.112 0.000 0.210 512 L C 1.630 178.548 176.870 0.079 0.000 1.076 512 L CA 1.549 56.405 54.840 0.026 0.000 0.749 512 L CB -0.622 41.388 42.059 -0.082 0.000 0.893 512 L HN 0.229 nan 8.230 nan 0.000 0.432 513 S N -1.762 113.912 115.700 -0.043 0.000 2.634 513 S HA 0.092 4.494 4.470 -0.112 0.000 0.221 513 S C 0.665 175.235 174.600 -0.050 0.000 0.952 513 S CA 0.100 58.298 58.200 -0.003 0.000 0.930 513 S CB -0.515 62.546 63.200 -0.231 0.000 0.780 513 S HN 0.556 nan 8.310 nan 0.000 0.498 514 N N 1.789 120.350 118.700 -0.232 0.000 2.714 514 N HA -0.211 4.461 4.740 -0.112 0.000 0.250 514 N C -0.451 174.681 175.510 -0.630 0.000 1.117 514 N CA 0.945 53.613 53.050 -0.637 0.000 0.719 514 N CB -2.330 36.057 38.487 -0.167 0.000 1.081 514 N HN 0.848 nan 8.380 nan 0.000 0.557 515 N N 0.065 118.524 118.700 -0.402 0.000 3.245 515 N HA 0.088 4.761 4.740 -0.112 0.000 0.296 515 N C 0.587 175.961 175.510 -0.227 0.000 1.254 515 N CA -0.301 52.600 53.050 -0.248 0.000 1.190 515 N CB 0.057 38.422 38.487 -0.205 0.000 1.460 515 N HN 0.149 nan 8.380 nan 0.000 0.538 516 Y N 0.355 120.667 120.300 0.020 0.000 2.352 516 Y HA -0.197 4.284 4.550 -0.115 0.000 0.292 516 Y C 2.181 178.078 175.900 -0.004 0.000 1.136 516 Y CA 0.780 58.893 58.100 0.023 0.000 1.227 516 Y CB -0.152 38.322 38.460 0.024 0.000 0.991 516 Y HN 0.542 nan 8.280 nan 0.000 0.545 517 D N -1.018 119.437 120.400 0.091 0.000 2.084 517 D HA -0.145 4.428 4.640 -0.112 0.000 0.196 517 D C 1.923 178.213 176.300 -0.016 0.000 0.985 517 D CA 1.678 55.696 54.000 0.030 0.000 0.826 517 D CB -0.779 40.021 40.800 0.001 0.000 0.978 517 D HN 0.222 nan 8.370 nan 0.000 0.456 518 S N 0.820 116.453 115.700 -0.112 0.000 2.383 518 S HA 0.010 4.413 4.470 -0.112 0.000 0.227 518 S C 2.230 176.849 174.600 0.032 0.000 1.026 518 S CA 1.024 59.121 58.200 -0.172 0.000 0.981 518 S CB -0.324 62.485 63.200 -0.652 0.000 0.818 518 S HN 0.552 nan 8.310 nan 0.000 0.472 519 A N 1.807 124.685 122.820 0.096 0.000 1.877 519 A HA 0.114 4.367 4.320 -0.112 0.000 0.216 519 A C 2.390 180.045 177.584 0.119 0.000 1.186 519 A CA 1.673 53.830 52.037 0.201 0.000 0.620 519 A CB -1.186 17.931 19.000 0.194 0.000 0.822 519 A HN 0.508 nan 8.150 nan 0.000 0.443 520 A N -0.092 122.783 122.820 0.092 0.000 1.908 520 A HA 0.103 4.356 4.320 -0.112 0.000 0.218 520 A C 2.519 180.110 177.584 0.011 0.000 1.181 520 A CA 2.335 54.399 52.037 0.045 0.000 0.627 520 A CB -1.072 17.953 19.000 0.041 0.000 0.818 520 A HN 1.078 nan 8.150 nan 0.000 0.445 521 A N 0.149 122.979 122.820 0.017 0.000 1.877 521 A HA -0.220 4.032 4.320 -0.112 0.000 0.216 521 A C 1.918 179.488 177.584 -0.024 0.000 1.186 521 A CA 1.959 53.992 52.037 -0.006 0.000 0.620 521 A CB -0.855 18.149 19.000 0.007 0.000 0.822 521 A HN 0.650 nan 8.150 nan 0.000 0.443 522 N N -0.239 118.488 118.700 0.045 0.000 2.084 522 N HA -0.079 4.594 4.740 -0.112 0.000 0.190 522 N C 1.571 177.069 175.510 -0.021 0.000 1.030 522 N CA 1.476 54.570 53.050 0.073 0.000 0.849 522 N CB -0.301 38.314 38.487 0.213 0.000 1.012 522 N HN 0.436 nan 8.380 nan 0.000 0.423 523 L N 0.224 121.435 121.223 -0.020 0.000 2.141 523 L HA -0.047 4.225 4.340 -0.112 0.000 0.209 523 L C 2.459 179.236 176.870 -0.154 0.000 1.094 523 L CA 0.705 55.500 54.840 -0.075 0.000 0.763 523 L CB -0.186 41.843 42.059 -0.050 0.000 0.908 523 L HN 0.160 nan 8.230 nan 0.000 0.437 524 R N -0.277 120.142 120.500 -0.135 0.000 2.073 524 R HA -0.148 4.125 4.340 -0.112 0.000 0.234 524 R C 2.517 178.692 176.300 -0.209 0.000 1.134 524 R CA 1.239 57.237 56.100 -0.169 0.000 0.952 524 R CB -0.028 30.209 30.300 -0.104 0.000 0.850 524 R HN 0.147 nan 8.270 nan 0.000 0.433 525 R N -0.026 120.342 120.500 -0.221 0.000 2.096 525 R HA -0.068 4.204 4.340 -0.112 0.000 0.235 525 R C 2.096 178.244 176.300 -0.253 0.000 1.127 525 R CA 1.431 57.359 56.100 -0.286 0.000 0.968 525 R CB -0.604 29.384 30.300 -0.520 0.000 0.861 525 R HN 0.315 nan 8.270 nan 0.000 0.440 526 A N 0.754 123.448 122.820 -0.210 0.000 1.902 526 A HA -0.138 4.115 4.320 -0.112 0.000 0.217 526 A C 2.308 179.765 177.584 -0.212 0.000 1.181 526 A CA 1.901 53.854 52.037 -0.139 0.000 0.623 526 A CB -0.680 18.270 19.000 -0.082 0.000 0.818 526 A HN 0.245 nan 8.150 nan 0.000 0.443 527 V N -2.192 117.510 119.914 -0.352 0.000 2.548 527 V HA -0.161 3.891 4.120 -0.112 0.000 0.249 527 V C 1.818 177.681 176.094 -0.384 0.000 1.055 527 V CA 2.198 64.154 62.300 -0.573 0.000 1.065 527 V CB -0.960 30.123 31.823 -1.233 0.000 0.681 527 V HN 0.582 nan 8.190 nan 0.000 0.462 528 E N 0.690 120.731 120.200 -0.265 0.000 2.153 528 E HA -0.120 4.162 4.350 -0.112 0.000 0.194 528 E C 2.146 178.696 176.600 -0.084 0.000 0.988 528 E CA 1.796 58.114 56.400 -0.136 0.000 0.811 528 E CB -0.255 29.379 29.700 -0.110 0.000 0.746 528 E HN 0.629 nan 8.360 nan 0.000 0.466 529 L N -0.235 120.932 121.223 -0.094 0.000 2.270 529 L HA 0.019 4.292 4.340 -0.112 0.000 0.210 529 L C 1.024 177.876 176.870 -0.029 0.000 1.104 529 L CA 0.627 55.441 54.840 -0.044 0.000 0.804 529 L CB 0.171 42.213 42.059 -0.027 0.000 0.937 529 L HN -0.100 nan 8.230 nan 0.000 0.450 530 R N 0.124 120.586 120.500 -0.062 0.000 2.653 530 R HA 0.192 4.464 4.340 -0.112 0.000 0.269 530 R C -2.026 174.252 176.300 -0.037 0.000 1.603 530 R CA -1.034 55.048 56.100 -0.030 0.000 1.671 530 R CB 0.757 31.043 30.300 -0.023 0.000 1.300 530 R HN -0.046 nan 8.270 nan 0.000 0.668 531 P HA -0.033 nan 4.420 nan 0.000 0.242 531 P C -0.124 177.434 177.300 0.431 0.000 1.197 531 P CA 0.823 64.052 63.100 0.215 0.000 0.765 531 P CB 0.426 32.272 31.700 0.243 0.000 0.936 532 D N -0.914 119.633 120.400 0.245 0.000 2.402 532 D HA 0.030 4.603 4.640 -0.112 0.000 0.216 532 D C 0.100 176.531 176.300 0.218 0.000 1.128 532 D CA 0.211 54.350 54.000 0.232 0.000 0.833 532 D CB -0.192 40.693 40.800 0.140 0.000 0.971 532 D HN 0.063 nan 8.370 nan 0.000 0.503 533 D N 0.655 121.178 120.400 0.205 0.000 2.411 533 D HA 0.236 4.808 4.640 -0.112 0.000 0.225 533 D C 1.162 177.632 176.300 0.284 0.000 1.156 533 D CA -0.279 53.818 54.000 0.162 0.000 0.874 533 D CB 1.311 42.149 40.800 0.062 0.000 1.034 533 D HN -0.013 nan 8.370 nan 0.000 0.502 534 A N 4.285 127.290 122.820 0.309 0.000 1.940 534 A HA -0.218 4.034 4.320 -0.112 0.000 0.219 534 A C 1.940 179.825 177.584 0.502 0.000 1.176 534 A CA 1.277 53.574 52.037 0.434 0.000 0.631 534 A CB -0.252 18.986 19.000 0.396 0.000 0.814 534 A HN 0.688 nan 8.150 nan 0.000 0.446 535 Q N -1.145 118.871 119.800 0.359 0.000 2.119 535 Q HA -0.127 4.145 4.340 -0.112 0.000 0.201 535 Q C 1.917 178.042 176.000 0.208 0.000 0.972 535 Q CA 1.036 57.036 55.803 0.328 0.000 0.847 535 Q CB -0.277 28.558 28.738 0.160 0.000 0.903 535 Q HN 0.500 nan 8.270 nan 0.000 0.433 536 L N -0.796 120.497 121.223 0.117 0.000 2.027 536 L HA -0.145 4.128 4.340 -0.112 0.000 0.206 536 L C 1.884 178.736 176.870 -0.031 0.000 1.074 536 L CA 1.710 56.538 54.840 -0.019 0.000 0.745 536 L CB -1.102 40.876 42.059 -0.135 0.000 0.898 536 L HN 0.305 nan 8.230 nan 0.000 0.433 537 W N -0.144 121.190 121.300 0.056 0.000 2.335 537 W HA -0.256 4.335 4.660 -0.115 0.000 0.311 537 W C 2.674 179.208 176.519 0.024 0.000 1.213 537 W CA 1.405 58.765 57.345 0.025 0.000 1.274 537 W CB -0.567 28.916 29.460 0.038 0.000 1.148 537 W HN 0.274 nan 8.180 nan 0.000 0.498 538 N N 0.627 119.511 118.700 0.307 0.000 2.084 538 N HA -0.191 4.482 4.740 -0.112 0.000 0.190 538 N C 1.518 177.143 175.510 0.192 0.000 1.030 538 N CA 1.887 55.070 53.050 0.221 0.000 0.849 538 N CB -0.221 38.289 38.487 0.038 0.000 1.012 538 N HN -0.007 nan 8.380 nan 0.000 0.423 539 K N -0.430 120.053 120.400 0.138 0.000 2.057 539 K HA -0.129 4.124 4.320 -0.112 0.000 0.207 539 K C 1.843 178.478 176.600 0.059 0.000 1.049 539 K CA 1.166 57.505 56.287 0.086 0.000 0.931 539 K CB -0.315 32.211 32.500 0.042 0.000 0.714 539 K HN 0.177 nan 8.250 nan 0.000 0.440 540 L N 0.707 121.947 121.223 0.029 0.000 2.017 540 L HA -0.054 4.219 4.340 -0.112 0.000 0.208 540 L C 2.075 178.923 176.870 -0.038 0.000 1.073 540 L CA 2.123 56.958 54.840 -0.008 0.000 0.745 540 L CB -1.104 40.926 42.059 -0.049 0.000 0.894 540 L HN 0.194 nan 8.230 nan 0.000 0.432 541 G N -0.802 107.941 108.800 -0.095 0.000 2.459 541 G HA2 -0.317 3.575 3.960 -0.112 0.000 0.217 541 G HA3 -0.317 3.575 3.960 -0.112 0.000 0.217 541 G C 1.622 176.412 174.900 -0.183 0.000 1.183 541 G CA 1.106 45.941 45.100 -0.442 0.000 0.776 541 G HN 0.677 nan 8.290 nan 0.000 0.552 542 A N 0.128 123.024 122.820 0.127 0.000 1.908 542 A HA -0.053 4.199 4.320 -0.112 0.000 0.218 542 A C 2.542 180.152 177.584 0.043 0.000 1.181 542 A CA 2.583 54.713 52.037 0.156 0.000 0.627 542 A CB -1.009 18.086 19.000 0.158 0.000 0.818 542 A HN 0.332 nan 8.150 nan 0.000 0.445 543 T N 0.487 115.071 114.554 0.050 0.000 2.708 543 T HA -0.104 4.178 4.350 -0.112 0.000 0.266 543 T C 1.824 176.495 174.700 -0.048 0.000 1.037 543 T CA 1.560 63.709 62.100 0.081 0.000 1.146 543 T CB -0.401 68.544 68.868 0.128 0.000 0.865 543 T HN 0.380 nan 8.240 nan 0.000 0.435 544 L N 0.705 121.886 121.223 -0.070 0.000 2.056 544 L HA -0.053 4.220 4.340 -0.112 0.000 0.207 544 L C 3.077 179.855 176.870 -0.154 0.000 1.078 544 L CA 1.163 55.940 54.840 -0.105 0.000 0.749 544 L CB -0.722 41.268 42.059 -0.116 0.000 0.901 544 L HN 0.239 nan 8.230 nan 0.000 0.433 545 A N 0.425 123.162 122.820 -0.140 0.000 1.865 545 A HA -0.225 4.028 4.320 -0.112 0.000 0.217 545 A C 2.034 179.503 177.584 -0.192 0.000 1.191 545 A CA 2.043 54.011 52.037 -0.115 0.000 0.623 545 A CB -0.641 18.354 19.000 -0.009 0.000 0.826 545 A HN 0.432 nan 8.150 nan 0.000 0.444 546 N N 0.088 118.614 118.700 -0.290 0.000 2.364 546 N HA -0.076 4.597 4.740 -0.112 0.000 0.183 546 N C 1.420 176.409 175.510 -0.868 0.000 1.022 546 N CA 1.228 53.973 53.050 -0.507 0.000 0.883 546 N CB -0.458 37.728 38.487 -0.501 0.000 0.965 546 N HN 0.480 nan 8.380 nan 0.000 0.438 547 G N -0.265 108.069 108.800 -0.776 0.000 3.448 547 G HA2 0.063 3.956 3.960 -0.112 0.000 0.261 547 G HA3 0.063 3.956 3.960 -0.112 0.000 0.261 547 G C -0.109 174.688 174.900 -0.171 0.000 1.173 547 G CA -0.424 44.407 45.100 -0.448 0.000 0.835 547 G HN 0.329 nan 8.290 nan 0.000 0.534 548 N N -0.795 117.806 118.700 -0.166 0.000 2.780 548 N HA -0.162 4.511 4.740 -0.112 0.000 0.248 548 N C 0.234 175.702 175.510 -0.071 0.000 1.102 548 N CA 0.284 53.280 53.050 -0.089 0.000 0.697 548 N CB -0.603 37.853 38.487 -0.051 0.000 1.028 548 N HN 0.379 nan 8.380 nan 0.000 0.554 549 R N -0.062 120.385 120.500 -0.089 0.000 2.983 549 R HA 0.168 4.441 4.340 -0.112 0.000 0.300 549 R C -1.750 174.493 176.300 -0.094 0.000 1.367 549 R CA -1.429 54.625 56.100 -0.076 0.000 1.564 549 R CB 0.673 30.933 30.300 -0.067 0.000 1.314 549 R HN 0.162 nan 8.270 nan 0.000 0.622 550 P HA -0.197 nan 4.420 nan 0.000 0.219 550 P C 1.042 178.272 177.300 -0.116 0.000 1.150 550 P CA 1.091 64.134 63.100 -0.096 0.000 0.814 550 P CB 0.461 32.117 31.700 -0.073 0.000 0.787 551 Q N 0.168 119.916 119.800 -0.087 0.000 2.050 551 Q HA -0.168 4.104 4.340 -0.112 0.000 0.202 551 Q C 2.249 178.190 176.000 -0.097 0.000 0.980 551 Q CA 1.451 57.207 55.803 -0.078 0.000 0.840 551 Q CB -0.194 28.517 28.738 -0.044 0.000 0.898 551 Q HN 0.346 nan 8.270 nan 0.000 0.424 552 E N -0.078 120.066 120.200 -0.094 0.000 2.110 552 E HA -0.186 4.096 4.350 -0.112 0.000 0.193 552 E C 1.892 178.389 176.600 -0.171 0.000 0.988 552 E CA 0.782 57.123 56.400 -0.098 0.000 0.804 552 E CB -0.120 29.538 29.700 -0.070 0.000 0.745 552 E HN 0.374 nan 8.360 nan 0.000 0.458 553 A N 1.373 124.050 122.820 -0.238 0.000 1.908 553 A HA -0.199 4.054 4.320 -0.112 0.000 0.218 553 A C 2.196 179.389 177.584 -0.652 0.000 1.181 553 A CA 1.220 52.970 52.037 -0.479 0.000 0.627 553 A CB -0.697 18.059 19.000 -0.405 0.000 0.818 553 A HN 0.153 nan 8.150 nan 0.000 0.445 554 L N -0.551 120.474 121.223 -0.330 0.000 2.093 554 L HA -0.184 4.088 4.340 -0.112 0.000 0.208 554 L C 2.041 178.817 176.870 -0.156 0.000 1.085 554 L CA 1.274 56.001 54.840 -0.189 0.000 0.755 554 L CB -0.675 41.261 42.059 -0.205 0.000 0.904 554 L HN 0.335 nan 8.230 nan 0.000 0.435 555 D N 0.383 120.687 120.400 -0.160 0.000 2.123 555 D HA -0.186 4.387 4.640 -0.112 0.000 0.196 555 D C 2.217 178.398 176.300 -0.198 0.000 0.992 555 D CA 1.597 55.512 54.000 -0.141 0.000 0.833 555 D CB -0.031 40.712 40.800 -0.096 0.000 0.954 555 D HN 0.341 nan 8.370 nan 0.000 0.455 556 A N 0.321 123.029 122.820 -0.187 0.000 1.898 556 A HA -0.179 4.073 4.320 -0.112 0.000 0.216 556 A C 1.998 179.516 177.584 -0.111 0.000 1.181 556 A CA 0.973 52.965 52.037 -0.074 0.000 0.620 556 A CB -0.934 18.075 19.000 0.015 0.000 0.819 556 A HN 0.168 nan 8.150 nan 0.000 0.442 557 Y N 0.851 121.100 120.300 -0.084 0.000 2.181 557 Y HA -0.183 4.301 4.550 -0.110 0.000 0.288 557 Y C 2.476 178.281 175.900 -0.158 0.000 1.146 557 Y CA 0.862 58.885 58.100 -0.128 0.000 1.164 557 Y CB -0.903 37.466 38.460 -0.153 0.000 0.982 557 Y HN 0.305 nan 8.280 nan 0.000 0.515 558 N N 0.149 118.836 118.700 -0.022 0.000 2.104 558 N HA -0.167 4.506 4.740 -0.112 0.000 0.190 558 N C 1.924 177.319 175.510 -0.192 0.000 1.024 558 N CA 1.099 54.097 53.050 -0.086 0.000 0.853 558 N CB -0.177 38.256 38.487 -0.089 0.000 1.008 558 N HN 0.280 nan 8.380 nan 0.000 0.424 559 R N 1.015 121.278 120.500 -0.395 0.000 2.081 559 R HA 0.007 4.279 4.340 -0.112 0.000 0.235 559 R C 2.106 178.134 176.300 -0.452 0.000 1.131 559 R CA 0.990 56.688 56.100 -0.670 0.000 0.960 559 R CB -0.946 28.357 30.300 -1.662 0.000 0.856 559 R HN 0.234 nan 8.270 nan 0.000 0.436 560 A N 1.137 123.815 122.820 -0.237 0.000 1.902 560 A HA -0.087 4.166 4.320 -0.112 0.000 0.217 560 A C 2.352 179.976 177.584 0.067 0.000 1.181 560 A CA 1.010 53.072 52.037 0.042 0.000 0.623 560 A CB -0.487 18.587 19.000 0.124 0.000 0.818 560 A HN 0.177 nan 8.150 nan 0.000 0.443 561 L N -0.621 120.605 121.223 0.005 0.000 2.109 561 L HA -0.134 4.139 4.340 -0.112 0.000 0.207 561 L C 1.824 178.708 176.870 0.024 0.000 1.086 561 L CA 1.307 56.167 54.840 0.033 0.000 0.760 561 L CB -0.615 41.450 42.059 0.010 0.000 0.910 561 L HN 0.342 nan 8.230 nan 0.000 0.437 562 D N 0.295 120.679 120.400 -0.027 0.000 2.144 562 D HA -0.174 4.399 4.640 -0.112 0.000 0.199 562 D C 2.157 178.461 176.300 0.008 0.000 0.984 562 D CA 1.267 55.252 54.000 -0.025 0.000 0.834 562 D CB -0.024 40.733 40.800 -0.071 0.000 0.955 562 D HN 0.331 nan 8.370 nan 0.000 0.465 563 I N -0.123 120.462 120.570 0.025 0.000 2.233 563 I HA -0.149 3.954 4.170 -0.112 0.000 0.243 563 I C 0.877 177.050 176.117 0.092 0.000 1.093 563 I CA 0.683 62.027 61.300 0.073 0.000 1.380 563 I CB 0.035 38.110 38.000 0.125 0.000 1.067 563 I HN -0.100 nan 8.210 nan 0.000 0.413 564 N N 0.540 119.319 118.700 0.132 0.000 2.664 564 N HA 0.206 4.879 4.740 -0.112 0.000 0.257 564 N C -2.286 173.314 175.510 0.150 0.000 1.108 564 N CA -2.074 51.058 53.050 0.137 0.000 0.822 564 N CB 1.283 39.862 38.487 0.155 0.000 1.199 564 N HN -0.160 nan 8.380 nan 0.000 0.529 565 P HA 0.165 nan 4.420 nan 0.000 0.237 565 P C 0.814 178.171 177.300 0.094 0.000 1.178 565 P CA 0.507 63.658 63.100 0.085 0.000 0.766 565 P CB 0.250 31.986 31.700 0.059 0.000 0.876 566 G N -1.779 107.082 108.800 0.102 0.000 3.502 566 G HA2 -0.058 3.834 3.960 -0.112 0.000 0.267 566 G HA3 -0.058 3.834 3.960 -0.112 0.000 0.267 566 G C -0.484 174.501 174.900 0.142 0.000 1.090 566 G CA 0.023 45.178 45.100 0.092 0.000 0.795 566 G HN 0.113 nan 8.290 nan 0.000 0.535 567 Y N 2.483 122.796 120.300 0.022 0.000 2.594 567 Y HA 0.300 4.780 4.550 -0.117 0.000 0.344 567 Y C 1.288 177.195 175.900 0.011 0.000 1.185 567 Y CA -1.195 56.919 58.100 0.023 0.000 1.565 567 Y CB 0.493 38.975 38.460 0.036 0.000 1.415 567 Y HN -0.068 nan 8.280 nan 0.000 0.488 568 V N 5.531 125.597 119.914 0.253 0.000 2.407 568 V HA -0.304 3.748 4.120 -0.112 0.000 0.248 568 V C 2.474 178.627 176.094 0.098 0.000 1.055 568 V CA 2.281 64.656 62.300 0.124 0.000 1.049 568 V CB -0.507 31.363 31.823 0.079 0.000 0.662 568 V HN 0.659 nan 8.190 nan 0.000 0.455 569 R N 0.147 120.742 120.500 0.158 0.000 2.091 569 R HA -0.163 4.110 4.340 -0.112 0.000 0.238 569 R C 2.126 178.343 176.300 -0.138 0.000 1.136 569 R CA 1.923 58.061 56.100 0.064 0.000 0.959 569 R CB -0.456 29.941 30.300 0.162 0.000 0.856 569 R HN 0.371 nan 8.270 nan 0.000 0.437 570 V N 1.137 120.812 119.914 -0.399 0.000 2.343 570 V HA -0.292 3.761 4.120 -0.112 0.000 0.247 570 V C 2.418 178.275 176.094 -0.394 0.000 1.051 570 V CA 2.215 64.191 62.300 -0.541 0.000 1.036 570 V CB -0.431 31.043 31.823 -0.581 0.000 0.654 570 V HN 0.399 nan 8.190 nan 0.000 0.451 571 M N -1.176 118.314 119.600 -0.184 0.000 2.073 571 M HA -0.248 4.164 4.480 -0.112 0.000 0.258 571 M C 2.270 178.504 176.300 -0.110 0.000 1.070 571 M CA 2.533 57.767 55.300 -0.111 0.000 1.103 571 M CB -0.745 31.837 32.600 -0.029 0.000 1.321 571 M HN 0.448 nan 8.290 nan 0.000 0.405 572 Y N 1.672 121.875 120.300 -0.161 0.000 2.081 572 Y HA -0.327 4.166 4.550 -0.095 0.000 0.280 572 Y C 2.183 177.976 175.900 -0.177 0.000 1.163 572 Y CA 1.994 60.020 58.100 -0.123 0.000 1.135 572 Y CB -0.528 37.872 38.460 -0.099 0.000 0.970 572 Y HN 0.264 nan 8.280 nan 0.000 0.498 573 N N -0.013 118.473 118.700 -0.357 0.000 2.166 573 N HA -0.196 4.476 4.740 -0.112 0.000 0.186 573 N C 1.869 176.973 175.510 -0.677 0.000 1.019 573 N CA 1.926 54.624 53.050 -0.587 0.000 0.856 573 N CB -0.409 37.589 38.487 -0.815 0.000 0.993 573 N HN 0.503 nan 8.380 nan 0.000 0.426 574 M N 0.270 119.475 119.600 -0.658 0.000 2.086 574 M HA -0.086 4.327 4.480 -0.112 0.000 0.261 574 M C 2.268 178.449 176.300 -0.199 0.000 1.067 574 M CA 1.393 56.453 55.300 -0.400 0.000 1.116 574 M CB -0.348 32.117 32.600 -0.225 0.000 1.348 574 M HN 0.116 nan 8.290 nan 0.000 0.407 575 A N 0.235 122.983 122.820 -0.120 0.000 1.884 575 A HA -0.170 4.082 4.320 -0.112 0.000 0.219 575 A C 2.265 179.872 177.584 0.037 0.000 1.197 575 A CA 2.197 54.230 52.037 -0.006 0.000 0.637 575 A CB -1.240 17.721 19.000 -0.066 0.000 0.827 575 A HN 0.312 nan 8.150 nan 0.000 0.450 576 V N -0.547 119.271 119.914 -0.161 0.000 2.287 576 V HA -0.236 3.817 4.120 -0.112 0.000 0.248 576 V C 2.824 178.891 176.094 -0.044 0.000 1.053 576 V CA 2.438 64.657 62.300 -0.134 0.000 1.027 576 V CB -0.771 30.830 31.823 -0.370 0.000 0.646 576 V HN 0.581 nan 8.190 nan 0.000 0.447 577 S N -1.691 113.950 115.700 -0.099 0.000 2.368 577 S HA -0.146 4.256 4.470 -0.112 0.000 0.224 577 S C 1.877 176.436 174.600 -0.069 0.000 1.029 577 S CA 1.311 59.458 58.200 -0.089 0.000 0.988 577 S CB -0.343 62.800 63.200 -0.095 0.000 0.838 577 S HN 0.601 nan 8.310 nan 0.000 0.462 578 Y N 1.502 121.790 120.300 -0.020 0.000 2.145 578 Y HA -0.105 4.377 4.550 -0.113 0.000 0.286 578 Y C 3.002 178.859 175.900 -0.071 0.000 1.145 578 Y CA 0.873 58.941 58.100 -0.054 0.000 1.148 578 Y CB -1.108 37.314 38.460 -0.063 0.000 0.981 578 Y HN 0.259 nan 8.280 nan 0.000 0.507 579 S N 0.064 115.877 115.700 0.188 0.000 2.368 579 S HA -0.187 4.215 4.470 -0.112 0.000 0.225 579 S C 1.925 176.612 174.600 0.144 0.000 1.030 579 S CA 1.536 59.874 58.200 0.231 0.000 0.999 579 S CB -0.345 63.095 63.200 0.400 0.000 0.844 579 S HN 0.472 nan 8.310 nan 0.000 0.459 580 N N 1.102 119.856 118.700 0.091 0.000 2.289 580 N HA 0.018 4.691 4.740 -0.112 0.000 0.184 580 N C 1.333 176.846 175.510 0.004 0.000 1.016 580 N CA 1.196 54.273 53.050 0.045 0.000 0.872 580 N CB -0.370 38.123 38.487 0.009 0.000 0.973 580 N HN 0.534 nan 8.380 nan 0.000 0.433 581 M N -0.275 119.313 119.600 -0.021 0.000 2.494 581 M HA 0.146 4.558 4.480 -0.112 0.000 0.232 581 M C 0.033 176.248 176.300 -0.143 0.000 1.137 581 M CA 0.055 55.326 55.300 -0.049 0.000 1.012 581 M CB 0.241 32.833 32.600 -0.013 0.000 1.567 581 M HN -0.156 nan 8.290 nan 0.000 0.486 582 S N 1.128 116.659 115.700 -0.282 0.000 3.635 582 S HA -0.167 4.235 4.470 -0.112 0.000 0.328 582 S C 0.006 174.070 174.600 -0.892 0.000 1.135 582 S CA 0.631 58.369 58.200 -0.769 0.000 0.942 582 S CB -1.670 61.319 63.200 -0.353 0.000 0.930 582 S HN 0.686 nan 8.310 nan 0.000 0.512 583 Q N -0.089 119.375 119.800 -0.560 0.000 2.655 583 Q HA 0.307 4.579 4.340 -0.112 0.000 0.228 583 Q C 0.061 175.889 176.000 -0.287 0.000 1.186 583 Q CA -0.377 55.228 55.803 -0.330 0.000 1.004 583 Q CB 0.222 28.885 28.738 -0.125 0.000 1.242 583 Q HN 0.541 nan 8.270 nan 0.000 0.558 584 Y N 0.907 121.182 120.300 -0.041 0.000 2.420 584 Y HA -0.163 4.319 4.550 -0.113 0.000 0.292 584 Y C 2.071 177.907 175.900 -0.108 0.000 1.119 584 Y CA 0.810 58.872 58.100 -0.064 0.000 1.229 584 Y CB 0.063 38.504 38.460 -0.031 0.000 1.026 584 Y HN 0.567 nan 8.280 nan 0.000 0.554 585 D N 0.450 120.875 120.400 0.042 0.000 2.104 585 D HA -0.196 4.377 4.640 -0.112 0.000 0.194 585 D C 1.854 178.053 176.300 -0.168 0.000 0.994 585 D CA 1.418 55.420 54.000 0.002 0.000 0.830 585 D CB -0.834 39.996 40.800 0.051 0.000 0.959 585 D HN 0.330 nan 8.370 nan 0.000 0.452 586 L N 0.444 121.487 121.223 -0.300 0.000 2.093 586 L HA -0.037 4.235 4.340 -0.112 0.000 0.208 586 L C 2.915 179.482 176.870 -0.505 0.000 1.085 586 L CA 1.073 55.555 54.840 -0.596 0.000 0.755 586 L CB -0.597 40.743 42.059 -1.198 0.000 0.904 586 L HN 0.073 nan 8.230 nan 0.000 0.435 587 A N 0.463 123.122 122.820 -0.268 0.000 1.858 587 A HA -0.204 4.049 4.320 -0.112 0.000 0.216 587 A C 2.580 180.033 177.584 -0.217 0.000 1.190 587 A CA 1.930 53.925 52.037 -0.071 0.000 0.617 587 A CB -0.832 18.200 19.000 0.054 0.000 0.827 587 A HN 0.385 nan 8.150 nan 0.000 0.443 588 A N -0.244 122.403 122.820 -0.287 0.000 1.883 588 A HA -0.219 4.033 4.320 -0.112 0.000 0.217 588 A C 2.125 179.339 177.584 -0.616 0.000 1.186 588 A CA 2.047 53.793 52.037 -0.484 0.000 0.624 588 A CB -0.515 18.032 19.000 -0.755 0.000 0.822 588 A HN 0.575 nan 8.150 nan 0.000 0.444 589 K N -0.939 119.176 120.400 -0.475 0.000 2.057 589 K HA -0.146 4.106 4.320 -0.112 0.000 0.207 589 K C 2.348 178.806 176.600 -0.236 0.000 1.049 589 K CA 1.415 57.523 56.287 -0.298 0.000 0.931 589 K CB -0.160 32.243 32.500 -0.161 0.000 0.714 589 K HN 0.384 nan 8.250 nan 0.000 0.440 590 Q N 0.572 120.254 119.800 -0.196 0.000 2.119 590 Q HA -0.111 4.162 4.340 -0.112 0.000 0.201 590 Q C 2.175 178.054 176.000 -0.202 0.000 0.972 590 Q CA 0.960 56.688 55.803 -0.126 0.000 0.847 590 Q CB -0.246 28.488 28.738 -0.006 0.000 0.903 590 Q HN 0.196 nan 8.270 nan 0.000 0.433 591 L N 0.061 121.089 121.223 -0.325 0.000 2.093 591 L HA -0.106 4.166 4.340 -0.112 0.000 0.208 591 L C 2.173 178.686 176.870 -0.594 0.000 1.085 591 L CA 1.224 55.801 54.840 -0.439 0.000 0.755 591 L CB -0.590 41.119 42.059 -0.582 0.000 0.904 591 L HN -0.063 nan 8.230 nan 0.000 0.435 592 V N -0.333 119.172 119.914 -0.682 0.000 2.358 592 V HA -0.275 3.778 4.120 -0.112 0.000 0.246 592 V C 2.739 178.683 176.094 -0.250 0.000 1.047 592 V CA 1.930 63.891 62.300 -0.565 0.000 1.035 592 V CB -0.677 30.918 31.823 -0.380 0.000 0.658 592 V HN 0.486 nan 8.190 nan 0.000 0.452 593 R N 0.212 120.610 120.500 -0.170 0.000 2.096 593 R HA -0.229 4.044 4.340 -0.112 0.000 0.240 593 R C 2.316 178.618 176.300 0.003 0.000 1.139 593 R CA 1.946 58.025 56.100 -0.034 0.000 0.952 593 R CB -0.523 29.759 30.300 -0.031 0.000 0.854 593 R HN 0.497 nan 8.270 nan 0.000 0.436 594 A N 0.814 123.590 122.820 -0.073 0.000 1.902 594 A HA -0.159 4.094 4.320 -0.112 0.000 0.217 594 A C 2.172 179.719 177.584 -0.063 0.000 1.181 594 A CA 1.587 53.598 52.037 -0.044 0.000 0.623 594 A CB -0.527 18.454 19.000 -0.031 0.000 0.818 594 A HN 0.378 nan 8.150 nan 0.000 0.443 595 I N -2.175 118.297 120.570 -0.165 0.000 2.142 595 I HA -0.263 3.839 4.170 -0.112 0.000 0.240 595 I C 2.477 178.581 176.117 -0.021 0.000 1.078 595 I CA 1.878 63.062 61.300 -0.194 0.000 1.343 595 I CB -0.548 37.147 38.000 -0.508 0.000 1.046 595 I HN 0.513 nan 8.210 nan 0.000 0.405 596 Y N 1.339 121.580 120.300 -0.098 0.000 2.114 596 Y HA -0.323 4.161 4.550 -0.110 0.000 0.282 596 Y C 2.596 178.499 175.900 0.006 0.000 1.165 596 Y CA 1.824 59.917 58.100 -0.012 0.000 1.148 596 Y CB -0.162 38.294 38.460 -0.006 0.000 0.972 596 Y HN 0.048 nan 8.280 nan 0.000 0.504 597 M N 0.047 119.637 119.600 -0.017 0.000 2.200 597 M HA -0.201 4.211 4.480 -0.112 0.000 0.265 597 M C 2.294 178.550 176.300 -0.074 0.000 1.066 597 M CA 1.702 56.947 55.300 -0.091 0.000 1.127 597 M CB -1.350 31.261 32.600 0.019 0.000 1.379 597 M HN 0.482 nan 8.290 nan 0.000 0.420 598 Q N 0.650 120.428 119.800 -0.037 0.000 2.084 598 Q HA -0.131 4.142 4.340 -0.112 0.000 0.202 598 Q C 1.724 177.711 176.000 -0.021 0.000 0.978 598 Q CA 2.068 57.859 55.803 -0.021 0.000 0.844 598 Q CB 0.068 28.794 28.738 -0.020 0.000 0.898 598 Q HN 0.475 nan 8.270 nan 0.000 0.426 599 V N -3.494 116.405 119.914 -0.026 0.000 3.541 599 V HA 0.349 4.401 4.120 -0.112 0.000 0.267 599 V C 0.990 177.055 176.094 -0.049 0.000 1.213 599 V CA 0.758 63.055 62.300 -0.004 0.000 1.149 599 V CB -0.247 31.606 31.823 0.050 0.000 0.822 599 V HN 0.441 nan 8.190 nan 0.000 0.462 600 G N -0.616 108.110 108.800 -0.123 0.000 2.204 600 G HA2 0.107 3.999 3.960 -0.112 0.000 0.244 600 G HA3 0.107 3.999 3.960 -0.112 0.000 0.244 600 G C 1.147 175.899 174.900 -0.247 0.000 1.062 600 G CA 0.400 45.412 45.100 -0.146 0.000 0.798 600 G HN 1.826 nan 8.290 nan 0.000 0.496 601 G N -0.364 108.120 108.800 -0.527 0.000 2.692 601 G HA2 -0.200 3.692 3.960 -0.112 0.000 0.339 601 G HA3 -0.200 3.692 3.960 -0.112 0.000 0.339 601 G C 0.827 175.632 174.900 -0.159 0.000 1.226 601 G CA 1.287 45.941 45.100 -0.744 0.000 0.979 601 G HN 1.901 nan 8.290 nan 0.000 0.549 602 T N 2.353 116.880 114.554 -0.046 0.000 2.754 602 T HA 0.517 4.799 4.350 -0.112 0.000 0.282 602 T C 0.557 175.267 174.700 0.017 0.000 0.923 602 T CA 1.084 63.205 62.100 0.035 0.000 1.164 602 T CB 0.061 68.962 68.868 0.055 0.000 0.873 602 T HN 1.472 nan 8.240 nan 0.000 0.537 610 R N 0.356 120.893 120.500 0.061 0.000 1.981 610 R HA 0.779 5.051 4.340 -0.112 0.000 0.207 610 R C 1.906 178.248 176.300 0.070 0.000 1.375 610 R CA 2.798 58.949 56.100 0.085 0.000 1.068 610 R CB -1.941 28.435 30.300 0.126 0.000 0.890 610 R HN 2.012 nan 8.270 nan 0.000 0.481 611 E N -1.632 118.614 120.200 0.077 0.000 4.312 611 E HA -0.350 3.933 4.350 -0.112 0.000 0.192 611 E C 2.371 179.003 176.600 0.053 0.000 1.286 611 E CA 3.275 59.709 56.400 0.058 0.000 2.287 611 E CB -2.216 27.500 29.700 0.026 0.000 1.864 611 E HN 1.916 nan 8.360 nan 0.000 0.348 612 A N -0.436 122.399 122.820 0.026 0.000 1.883 612 A HA 0.023 4.276 4.320 -0.112 0.000 0.217 612 A C 2.752 180.351 177.584 0.025 0.000 1.186 612 A CA 4.087 56.122 52.037 -0.004 0.000 0.624 612 A CB -1.160 17.821 19.000 -0.032 0.000 0.822 612 A HN 1.683 nan 8.150 nan 0.000 0.444 613 T N -1.252 113.343 114.554 0.068 0.000 2.788 613 T HA -0.180 4.103 4.350 -0.112 0.000 0.268 613 T C 2.046 176.900 174.700 0.256 0.000 1.044 613 T CA 1.745 63.922 62.100 0.128 0.000 1.139 613 T CB -0.318 68.662 68.868 0.187 0.000 0.867 613 T HN 0.540 nan 8.240 nan 0.000 0.454 614 R N 0.766 121.412 120.500 0.244 0.000 2.096 614 R HA -0.041 4.231 4.340 -0.112 0.000 0.235 614 R C 2.988 179.438 176.300 0.250 0.000 1.127 614 R CA 1.767 58.033 56.100 0.276 0.000 0.968 614 R CB -0.284 30.120 30.300 0.173 0.000 0.861 614 R HN 0.616 nan 8.270 nan 0.000 0.440 615 S N 0.295 116.097 115.700 0.170 0.000 2.406 615 S HA -0.107 4.295 4.470 -0.112 0.000 0.228 615 S C 1.973 176.707 174.600 0.223 0.000 1.020 615 S CA 0.882 59.181 58.200 0.165 0.000 0.965 615 S CB -0.149 63.109 63.200 0.096 0.000 0.798 615 S HN 0.194 nan 8.310 nan 0.000 0.488 616 M N -0.209 119.502 119.600 0.186 0.000 2.175 616 M HA 0.019 4.432 4.480 -0.112 0.000 0.264 616 M C 1.976 178.363 176.300 0.146 0.000 1.063 616 M CA 1.499 56.917 55.300 0.197 0.000 1.119 616 M CB -0.489 32.129 32.600 0.030 0.000 1.377 616 M HN 0.357 nan 8.290 nan 0.000 0.415 617 W N 0.828 122.212 121.300 0.139 0.000 2.363 617 W HA -0.200 4.389 4.660 -0.119 0.000 0.296 617 W C 2.127 178.702 176.519 0.092 0.000 1.212 617 W CA 1.002 58.416 57.345 0.116 0.000 1.260 617 W CB -0.216 29.292 29.460 0.080 0.000 1.131 617 W HN 0.255 nan 8.180 nan 0.000 0.530 618 D N -0.698 119.909 120.400 0.345 0.000 2.123 618 D HA -0.209 4.363 4.640 -0.112 0.000 0.200 618 D C 1.878 178.319 176.300 0.235 0.000 0.976 618 D CA 1.043 55.181 54.000 0.230 0.000 0.831 618 D CB -0.455 40.465 40.800 0.200 0.000 0.974 618 D HN 0.002 nan 8.370 nan 0.000 0.469 619 F N 0.522 120.541 119.950 0.115 0.000 2.095 619 F HA -0.162 4.298 4.527 -0.112 0.000 0.298 619 F C 1.913 177.776 175.800 0.105 0.000 1.104 619 F CA 1.020 59.074 58.000 0.091 0.000 1.232 619 F CB -0.889 38.172 39.000 0.101 0.000 0.987 619 F HN -0.021 nan 8.300 nan 0.000 0.475 620 F N 1.502 121.288 119.950 -0.274 0.000 2.161 620 F HA -0.140 4.320 4.527 -0.113 0.000 0.300 620 F C 2.675 178.318 175.800 -0.262 0.000 1.089 620 F CA 1.920 59.670 58.000 -0.417 0.000 1.282 620 F CB -0.923 37.822 39.000 -0.424 0.000 1.010 620 F HN 0.006 nan 8.300 nan 0.000 0.485 621 R N -0.561 119.852 120.500 -0.146 0.000 2.091 621 R HA -0.192 4.081 4.340 -0.112 0.000 0.238 621 R C 2.207 178.397 176.300 -0.184 0.000 1.136 621 R CA 1.781 57.743 56.100 -0.230 0.000 0.959 621 R CB -0.154 30.052 30.300 -0.157 0.000 0.856 621 R HN 0.159 nan 8.270 nan 0.000 0.437 622 M N 0.464 120.006 119.600 -0.097 0.000 2.149 622 M HA -0.164 4.248 4.480 -0.112 0.000 0.261 622 M C 2.228 178.408 176.300 -0.200 0.000 1.064 622 M CA 1.484 56.734 55.300 -0.083 0.000 1.102 622 M CB -0.875 31.748 32.600 0.039 0.000 1.369 622 M HN 0.233 nan 8.290 nan 0.000 0.408 623 L N -0.539 120.517 121.223 -0.278 0.000 2.017 623 L HA -0.216 4.056 4.340 -0.112 0.000 0.208 623 L C 2.440 179.121 176.870 -0.315 0.000 1.073 623 L CA 1.052 55.674 54.840 -0.365 0.000 0.745 623 L CB -0.763 41.119 42.059 -0.295 0.000 0.894 623 L HN 0.251 nan 8.230 nan 0.000 0.432 624 L N -0.203 120.838 121.223 -0.304 0.000 2.083 624 L HA -0.227 4.046 4.340 -0.112 0.000 0.209 624 L C 2.337 179.119 176.870 -0.148 0.000 1.083 624 L CA 1.371 56.081 54.840 -0.217 0.000 0.752 624 L CB -0.628 41.246 42.059 -0.309 0.000 0.899 624 L HN 0.380 nan 8.230 nan 0.000 0.433 625 N N 0.006 118.610 118.700 -0.160 0.000 2.080 625 N HA -0.195 4.478 4.740 -0.112 0.000 0.189 625 N C 1.811 177.249 175.510 -0.121 0.000 1.036 625 N CA 1.410 54.395 53.050 -0.109 0.000 0.846 625 N CB -0.237 38.199 38.487 -0.085 0.000 1.015 625 N HN 0.082 nan 8.380 nan 0.000 0.423 626 V N 1.196 120.988 119.914 -0.204 0.000 2.490 626 V HA -0.136 3.917 4.120 -0.112 0.000 0.250 626 V C 1.827 177.818 176.094 -0.172 0.000 1.061 626 V CA 1.911 64.069 62.300 -0.237 0.000 1.064 626 V CB -0.637 30.909 31.823 -0.462 0.000 0.670 626 V HN 0.629 nan 8.190 nan 0.000 0.461 627 M N -0.564 118.939 119.600 -0.161 0.000 2.633 627 M HA 0.263 4.676 4.480 -0.112 0.000 0.226 627 M C 0.732 177.032 176.300 0.000 0.000 1.137 627 M CA 1.061 56.346 55.300 -0.025 0.000 1.020 627 M CB -0.583 32.038 32.600 0.035 0.000 1.675 627 M HN 0.403 nan 8.290 nan 0.000 0.500 628 N N 2.267 120.953 118.700 -0.023 0.000 2.756 628 N HA -0.141 4.532 4.740 -0.112 0.000 0.248 628 N C -1.516 173.993 175.510 -0.003 0.000 1.062 628 N CA 0.483 53.528 53.050 -0.009 0.000 0.696 628 N CB -0.479 38.011 38.487 0.005 0.000 0.946 628 N HN 0.532 nan 8.380 nan 0.000 0.548 629 R N 0.343 120.838 120.500 -0.008 0.000 2.587 629 R HA 0.302 4.575 4.340 -0.112 0.000 0.283 629 R C -1.753 174.544 176.300 -0.005 0.000 1.472 629 R CA -1.444 54.656 56.100 -0.001 0.000 1.578 629 R CB 0.948 31.261 30.300 0.021 0.000 1.130 629 R HN 0.258 nan 8.270 nan 0.000 0.602 630 P HA -0.127 nan 4.420 nan 0.000 0.221 630 P C 0.637 177.948 177.300 0.019 0.000 1.150 630 P CA 0.952 64.057 63.100 0.009 0.000 0.800 630 P CB 0.354 32.062 31.700 0.013 0.000 0.787 631 D N 0.553 120.958 120.400 0.009 0.000 2.117 631 D HA -0.153 4.419 4.640 -0.112 0.000 0.197 631 D C 2.075 178.384 176.300 0.014 0.000 0.987 631 D CA 0.989 54.992 54.000 0.005 0.000 0.829 631 D CB -1.095 39.695 40.800 -0.017 0.000 0.961 631 D HN 0.216 nan 8.370 nan 0.000 0.460 632 L N 0.334 121.574 121.223 0.029 0.000 2.109 632 L HA -0.088 4.185 4.340 -0.112 0.000 0.207 632 L C 2.868 179.820 176.870 0.137 0.000 1.086 632 L CA 0.397 55.304 54.840 0.113 0.000 0.760 632 L CB -0.231 41.925 42.059 0.162 0.000 0.910 632 L HN -0.061 nan 8.230 nan 0.000 0.437 633 V N 0.715 120.635 119.914 0.010 0.000 2.252 633 V HA -0.357 3.696 4.120 -0.112 0.000 0.249 633 V C 3.055 179.090 176.094 -0.097 0.000 1.056 633 V CA 2.516 64.763 62.300 -0.088 0.000 1.022 633 V CB -1.043 30.745 31.823 -0.058 0.000 0.641 633 V HN 0.652 nan 8.190 nan 0.000 0.445 634 E N -0.651 119.588 120.200 0.065 0.000 2.160 634 E HA -0.265 4.017 4.350 -0.112 0.000 0.195 634 E C 1.891 178.596 176.600 0.174 0.000 0.991 634 E CA 1.807 58.331 56.400 0.208 0.000 0.810 634 E CB -0.606 29.185 29.700 0.151 0.000 0.742 634 E HN 0.477 nan 8.360 nan 0.000 0.466 635 L N 1.206 122.497 121.223 0.114 0.000 2.291 635 L HA -0.011 4.261 4.340 -0.112 0.000 0.214 635 L C 2.906 179.914 176.870 0.230 0.000 1.120 635 L CA 2.104 57.025 54.840 0.135 0.000 0.799 635 L CB -0.446 41.613 42.059 -0.001 0.000 0.925 635 L HN 0.631 nan 8.230 nan 0.000 0.446 636 T N -4.571 110.065 114.554 0.137 0.000 2.915 636 T HA -0.210 4.072 4.350 -0.112 0.000 0.269 636 T C 1.857 176.356 174.700 -0.334 0.000 1.071 636 T CA 0.875 62.923 62.100 -0.087 0.000 1.132 636 T CB -0.585 68.160 68.868 -0.205 0.000 0.878 636 T HN 0.227 nan 8.240 nan 0.000 0.479 637 Y N 2.114 122.369 120.300 -0.074 0.000 2.224 637 Y HA 0.197 4.679 4.550 -0.114 0.000 0.289 637 Y C 2.953 178.743 175.900 -0.182 0.000 1.146 637 Y CA 0.444 58.480 58.100 -0.107 0.000 1.182 637 Y CB -0.943 37.489 38.460 -0.046 0.000 0.983 637 Y HN 0.372 nan 8.280 nan 0.000 0.524 638 A N -0.432 122.359 122.820 -0.047 0.000 2.119 638 A HA -0.114 4.139 4.320 -0.112 0.000 0.217 638 A C 1.065 178.498 177.584 -0.253 0.000 1.153 638 A CA 0.722 52.702 52.037 -0.095 0.000 0.692 638 A CB -0.518 18.464 19.000 -0.029 0.000 0.799 638 A HN 0.534 nan 8.150 nan 0.000 0.458 639 Q N -1.204 118.226 119.800 -0.617 0.000 2.468 639 Q HA -0.203 4.069 4.340 -0.112 0.000 0.289 639 Q C -1.083 174.717 176.000 -0.332 0.000 1.299 639 Q CA 0.603 55.673 55.803 -1.222 0.000 0.838 639 Q CB -1.962 26.150 28.738 -1.043 0.000 1.195 639 Q HN 0.721 nan 8.270 nan 0.000 0.456 640 N N -0.850 117.830 118.700 -0.033 0.000 2.408 640 N HA 0.281 4.954 4.740 -0.112 0.000 0.280 640 N C 0.797 176.668 175.510 0.601 0.000 1.002 640 N CA -0.313 52.899 53.050 0.270 0.000 0.907 640 N CB 1.765 40.344 38.487 0.153 0.000 1.161 640 N HN -0.054 nan 8.380 nan 0.000 0.488 641 V N 1.750 122.038 119.914 0.624 0.000 2.427 641 V HA -0.192 3.861 4.120 -0.112 0.000 0.248 641 V C 2.105 178.471 176.094 0.454 0.000 1.051 641 V CA 1.548 64.218 62.300 0.616 0.000 1.048 641 V CB -0.471 31.599 31.823 0.411 0.000 0.666 641 V HN 0.779 nan 8.190 nan 0.000 0.456 642 E N 0.362 120.726 120.200 0.273 0.000 2.049 642 E HA -0.248 4.035 4.350 -0.112 0.000 0.198 642 E C -0.230 176.411 176.600 0.069 0.000 1.007 642 E CA 2.117 58.596 56.400 0.131 0.000 0.809 642 E CB -0.849 28.902 29.700 0.085 0.000 0.749 642 E HN 0.477 nan 8.360 nan 0.000 0.450 643 P HA -0.159 nan 4.420 nan 0.000 0.216 643 P C 0.658 177.827 177.300 -0.217 0.000 1.150 643 P CA 1.418 64.373 63.100 -0.242 0.000 0.843 643 P CB -0.114 31.264 31.700 -0.535 0.000 0.787 644 F N -0.667 119.434 119.950 0.252 0.000 2.335 644 F HA 0.146 4.606 4.527 -0.110 0.000 0.296 644 F C 2.481 178.475 175.800 0.323 0.000 1.091 644 F CA 0.721 58.960 58.000 0.399 0.000 1.399 644 F CB -1.502 37.883 39.000 0.642 0.000 1.067 644 F HN -0.145 nan 8.300 nan 0.000 0.520 645 A N 0.668 123.682 122.820 0.322 0.000 1.883 645 A HA -0.215 4.037 4.320 -0.112 0.000 0.217 645 A C 2.221 179.863 177.584 0.097 0.000 1.186 645 A CA 1.847 53.969 52.037 0.142 0.000 0.624 645 A CB -0.617 18.385 19.000 0.003 0.000 0.822 645 A HN 0.325 nan 8.150 nan 0.000 0.444 646 K N -0.894 119.537 120.400 0.051 0.000 1.984 646 K HA -0.151 4.101 4.320 -0.112 0.000 0.209 646 K C 2.150 178.727 176.600 -0.037 0.000 1.046 646 K CA 1.421 57.705 56.287 -0.004 0.000 0.934 646 K CB -0.195 32.285 32.500 -0.034 0.000 0.717 646 K HN 0.456 nan 8.250 nan 0.000 0.438 647 E N 0.614 120.761 120.200 -0.088 0.000 2.147 647 E HA -0.187 4.095 4.350 -0.112 0.000 0.199 647 E C 0.950 177.333 176.600 -0.362 0.000 1.005 647 E CA 1.510 57.751 56.400 -0.265 0.000 0.810 647 E CB -0.087 29.379 29.700 -0.390 0.000 0.736 647 E HN 0.239 nan 8.360 nan 0.000 0.460 648 F N -1.087 118.906 119.950 0.072 0.000 2.641 648 F HA 0.361 4.822 4.527 -0.111 0.000 0.302 648 F C 1.577 177.386 175.800 0.014 0.000 1.098 648 F CA 0.441 58.475 58.000 0.057 0.000 1.318 648 F CB 0.818 39.874 39.000 0.093 0.000 1.035 648 F HN 0.192 nan 8.300 nan 0.000 0.551 649 G N 0.243 109.100 108.800 0.096 0.000 2.159 649 G HA2 -0.294 3.598 3.960 -0.112 0.000 0.256 649 G HA3 -0.294 3.598 3.960 -0.112 0.000 0.256 649 G C 1.091 176.015 174.900 0.039 0.000 0.977 649 G CA 0.515 45.645 45.100 0.050 0.000 0.652 649 G HN 0.408 nan 8.290 nan 0.000 0.531 650 L N -0.537 120.713 121.223 0.046 0.000 2.341 650 L HA 0.268 4.540 4.340 -0.112 0.000 0.214 650 L C 1.282 178.131 176.870 -0.034 0.000 1.115 650 L CA 1.340 56.179 54.840 -0.001 0.000 0.820 650 L CB 0.153 42.198 42.059 -0.024 0.000 0.944 650 L HN 0.564 nan 8.230 nan 0.000 0.452 651 Q N -0.966 118.819 119.800 -0.025 0.000 2.345 651 Q HA 0.275 4.548 4.340 -0.112 0.000 0.275 651 Q C 0.077 176.066 176.000 -0.018 0.000 1.063 651 Q CA -0.068 55.714 55.803 -0.035 0.000 0.819 651 Q CB 2.229 30.930 28.738 -0.061 0.000 1.356 651 Q HN 0.070 nan 8.270 nan 0.000 0.418 652 S N 1.587 117.278 115.700 -0.015 0.000 4.157 652 S HA -0.344 4.059 4.470 -0.112 0.000 0.538 652 S C 0.460 175.050 174.600 -0.015 0.000 1.717 652 S CA 2.009 60.202 58.200 -0.012 0.000 4.089 652 S CB -1.219 61.975 63.200 -0.010 0.000 1.082 652 S HN 1.093 nan 8.310 nan 0.000 0.457 653 M N 0.000 119.589 119.600 -0.018 0.000 2.572 653 M HA 0.000 4.413 4.480 -0.112 0.000 0.227 653 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 653 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 653 M HN 0.000 nan 8.290 nan 0.000 0.411