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 2b0o_1_E DATA FIRST_RESID 423 DATA SEQUENCE DLTKLLIAEV KSRPGNSQCC DCGAADPTWL STNLGVLTCI QCSGVHRELG DATA SEQUENCE VRFSRMQSLT LDLLGPSELL LALNMGNTSF NEVMEAQLPS HGGPKPSAES DATA SEQUENCE DMGTRRDYIM AKYVEHRFAR RCTXEPQRLW TAICNRDLLS VLEAFANGQD DATA SEQUENCE FGQPLPGPDA QAPEELVLHL AVKVANQASL PLVDFIIQNG GHLDAKAADG DATA SEQUENCE NTALHYAALY NQPDCLKLLL KGRALVGTVN EAGETALDIA RKKHHKECEE DATA SEQUENCE LLEQAQAGTF AFPLH 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 423 D HA 0.000 nan 4.640 nan 0.000 0.175 423 D C 0.000 176.292 176.300 -0.014 0.000 2.045 423 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 423 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 424 L N 1.389 122.604 121.223 -0.013 0.000 2.056 424 L HA 0.041 4.383 4.340 0.003 0.000 0.207 424 L C 1.923 178.784 176.870 -0.015 0.000 1.078 424 L CA 2.209 57.041 54.840 -0.012 0.000 0.749 424 L CB -0.808 41.245 42.059 -0.011 0.000 0.901 424 L HN 0.027 nan 8.230 nan 0.000 0.433 425 T N -0.239 114.304 114.554 -0.017 0.000 2.788 425 T HA -0.184 4.168 4.350 0.003 0.000 0.268 425 T C 1.870 176.556 174.700 -0.024 0.000 1.044 425 T CA 1.549 63.637 62.100 -0.021 0.000 1.139 425 T CB -0.173 68.680 68.868 -0.024 0.000 0.867 425 T HN 0.346 nan 8.240 nan 0.000 0.454 426 K N 0.785 121.170 120.400 -0.024 0.000 2.044 426 K HA -0.061 4.261 4.320 0.003 0.000 0.210 426 K C 2.280 178.867 176.600 -0.021 0.000 1.049 426 K CA 1.177 57.449 56.287 -0.024 0.000 0.927 426 K CB -0.533 31.954 32.500 -0.022 0.000 0.713 426 K HN 0.325 nan 8.250 nan 0.000 0.443 427 L N 0.923 122.136 121.223 -0.017 0.000 2.012 427 L HA -0.236 4.106 4.340 0.003 0.000 0.210 427 L C 2.437 179.299 176.870 -0.014 0.000 1.073 427 L CA 1.326 56.158 54.840 -0.014 0.000 0.748 427 L CB -0.579 41.473 42.059 -0.011 0.000 0.891 427 L HN 0.194 nan 8.230 nan 0.000 0.431 428 L N -0.759 120.455 121.223 -0.015 0.000 2.141 428 L HA -0.192 4.150 4.340 0.003 0.000 0.209 428 L C 2.457 179.317 176.870 -0.017 0.000 1.094 428 L CA 1.075 55.907 54.840 -0.013 0.000 0.763 428 L CB -0.388 41.664 42.059 -0.013 0.000 0.908 428 L HN 0.225 nan 8.230 nan 0.000 0.437 429 I N 0.128 120.684 120.570 -0.023 0.000 2.202 429 I HA -0.258 3.914 4.170 0.003 0.000 0.242 429 I C 2.857 178.959 176.117 -0.026 0.000 1.091 429 I CA 1.108 62.390 61.300 -0.031 0.000 1.368 429 I CB -0.436 37.538 38.000 -0.043 0.000 1.058 429 I HN 0.197 nan 8.210 nan 0.000 0.410 430 A N 0.449 123.256 122.820 -0.022 0.000 1.908 430 A HA -0.293 4.029 4.320 0.003 0.000 0.218 430 A C 2.185 179.763 177.584 -0.011 0.000 1.181 430 A CA 2.190 54.217 52.037 -0.017 0.000 0.627 430 A CB -0.597 18.395 19.000 -0.014 0.000 0.818 430 A HN 0.411 nan 8.150 nan 0.000 0.445 431 E N -0.160 120.035 120.200 -0.009 0.000 2.051 431 E HA -0.127 4.225 4.350 0.003 0.000 0.192 431 E C 1.866 178.464 176.600 -0.002 0.000 0.991 431 E CA 1.539 57.937 56.400 -0.004 0.000 0.799 431 E CB -0.428 29.270 29.700 -0.003 0.000 0.748 431 E HN 0.254 nan 8.360 nan 0.000 0.449 432 V N 0.861 120.771 119.914 -0.006 0.000 2.287 432 V HA -0.296 3.826 4.120 0.003 0.000 0.248 432 V C 2.151 178.244 176.094 -0.002 0.000 1.053 432 V CA 2.334 64.631 62.300 -0.004 0.000 1.027 432 V CB -0.457 31.359 31.823 -0.011 0.000 0.646 432 V HN 0.271 nan 8.190 nan 0.000 0.447 433 K N 0.761 121.156 120.400 -0.008 0.000 2.280 433 K HA -0.105 4.217 4.320 0.003 0.000 0.202 433 K C 2.029 178.630 176.600 0.002 0.000 1.047 433 K CA 1.490 57.773 56.287 -0.006 0.000 0.942 433 K CB -0.244 32.248 32.500 -0.013 0.000 0.739 433 K HN 0.642 nan 8.250 nan 0.000 0.457 434 S N 0.221 115.922 115.700 0.003 0.000 2.593 434 S HA 0.110 4.582 4.470 0.003 0.000 0.217 434 S C 0.601 175.208 174.600 0.013 0.000 0.966 434 S CA -0.438 57.766 58.200 0.007 0.000 0.914 434 S CB 0.120 63.322 63.200 0.004 0.000 0.776 434 S HN 0.003 nan 8.310 nan 0.000 0.523 435 R N 2.623 123.133 120.500 0.016 0.000 2.641 435 R HA 0.348 4.690 4.340 0.003 0.000 0.269 435 R C -2.827 173.490 176.300 0.029 0.000 1.074 435 R CA -2.284 53.829 56.100 0.023 0.000 1.133 435 R CB -0.839 29.477 30.300 0.028 0.000 1.029 435 R HN 0.175 nan 8.270 nan 0.000 0.488 436 P HA 0.002 nan 4.420 nan 0.000 0.261 436 P C 0.585 177.914 177.300 0.048 0.000 1.183 436 P CA 1.001 64.123 63.100 0.037 0.000 0.761 436 P CB 0.358 32.081 31.700 0.038 0.000 0.785 437 G N 3.535 112.362 108.800 0.045 0.000 2.176 437 G HA2 -0.282 3.680 3.960 0.003 0.000 0.253 437 G HA3 -0.282 3.680 3.960 0.003 0.000 0.253 437 G C 1.051 175.983 174.900 0.052 0.000 0.979 437 G CA -0.060 45.073 45.100 0.055 0.000 0.641 437 G HN 0.470 nan 8.290 nan 0.000 0.530 438 N N 0.796 119.520 118.700 0.041 0.000 2.461 438 N HA 0.103 4.845 4.740 0.003 0.000 0.188 438 N C 2.172 177.699 175.510 0.028 0.000 1.134 438 N CA 1.217 54.288 53.050 0.034 0.000 0.878 438 N CB 0.087 38.589 38.487 0.024 0.000 0.972 438 N HN 0.695 nan 8.380 nan 0.000 0.456 439 S N -1.025 114.691 115.700 0.028 0.000 2.603 439 S HA 0.105 4.577 4.470 0.003 0.000 0.220 439 S C 0.413 175.031 174.600 0.030 0.000 0.967 439 S CA 0.007 58.222 58.200 0.024 0.000 0.920 439 S CB 0.121 63.333 63.200 0.020 0.000 0.773 439 S HN 0.184 nan 8.310 nan 0.000 0.529 440 Q N 0.204 120.027 119.800 0.039 0.000 2.359 440 Q HA 0.440 4.782 4.340 0.003 0.000 0.274 440 Q C -1.106 174.929 176.000 0.058 0.000 1.074 440 Q CA -0.867 54.963 55.803 0.044 0.000 0.810 440 Q CB 1.954 30.717 28.738 0.042 0.000 1.342 440 Q HN 0.348 nan 8.270 nan 0.000 0.427 441 C N 0.869 120.207 119.300 0.063 0.000 2.563 441 C HA -0.021 4.441 4.460 0.003 0.000 0.411 441 C C 2.198 177.251 174.990 0.106 0.000 1.386 441 C CA -0.036 59.030 59.018 0.079 0.000 1.703 441 C CB -0.279 27.508 27.740 0.079 0.000 2.596 441 C HN 1.171 nan 8.230 nan 0.000 0.605 442 C N 3.815 123.192 119.300 0.129 0.000 2.413 442 C HA -0.078 4.384 4.460 0.003 0.000 0.277 442 C C 2.014 177.161 174.990 0.262 0.000 1.265 442 C CA 2.065 61.200 59.018 0.194 0.000 1.752 442 C CB -1.201 26.663 27.740 0.207 0.000 1.998 442 C HN 0.965 nan 8.230 nan 0.000 0.489 443 D N -1.399 119.169 120.400 0.280 0.000 2.388 443 D HA 0.077 4.719 4.640 0.003 0.000 0.208 443 D C 1.710 178.112 176.300 0.171 0.000 1.035 443 D CA 1.320 55.536 54.000 0.359 0.000 0.875 443 D CB -0.132 40.955 40.800 0.478 0.000 0.984 443 D HN 0.741 nan 8.370 nan 0.000 0.508 444 C N -2.254 117.107 119.300 0.101 0.000 3.882 444 C HA 0.657 5.119 4.460 0.003 0.000 0.340 444 C C 1.712 176.710 174.990 0.013 0.000 1.563 444 C CA 0.539 59.570 59.018 0.021 0.000 1.870 444 C CB 0.482 28.238 27.740 0.027 0.000 2.795 444 C HN 0.316 nan 8.230 nan 0.000 0.692 445 G N 1.557 110.380 108.800 0.039 0.000 2.179 445 G HA2 0.078 4.040 3.960 0.003 0.000 0.260 445 G HA3 0.078 4.040 3.960 0.003 0.000 0.260 445 G C 0.454 175.372 174.900 0.031 0.000 0.977 445 G CA 0.323 45.441 45.100 0.031 0.000 0.641 445 G HN 1.866 nan 8.290 nan 0.000 0.533 446 A N 0.352 123.193 122.820 0.035 0.000 2.561 446 A HA 0.611 4.933 4.320 0.003 0.000 0.234 446 A C 1.216 178.823 177.584 0.038 0.000 1.055 446 A CA 1.267 53.325 52.037 0.035 0.000 0.756 446 A CB 0.106 19.131 19.000 0.041 0.000 0.986 446 A HN 2.187 nan 8.150 nan 0.000 0.505 447 A N 2.550 125.389 122.820 0.032 0.000 2.445 447 A HA 0.446 4.768 4.320 0.003 0.000 0.242 447 A C 0.444 178.048 177.584 0.034 0.000 1.075 447 A CA 0.294 52.349 52.037 0.029 0.000 0.777 447 A CB -0.100 18.914 19.000 0.022 0.000 1.013 447 A HN 1.128 nan 8.150 nan 0.000 0.493 448 D N 0.097 120.514 120.400 0.029 0.000 2.735 448 D HA -0.109 4.533 4.640 0.003 0.000 0.235 448 D C -2.210 174.111 176.300 0.036 0.000 1.175 448 D CA 1.131 55.146 54.000 0.024 0.000 0.683 448 D CB -1.518 39.291 40.800 0.016 0.000 1.008 448 D HN 0.522 nan 8.370 nan 0.000 0.416 449 P HA 0.037 nan 4.420 nan 0.000 0.271 449 P C 0.808 178.132 177.300 0.041 0.000 1.216 449 P CA 0.131 63.275 63.100 0.074 0.000 0.776 449 P CB 0.840 32.583 31.700 0.070 0.000 0.881 450 T N -2.336 112.244 114.554 0.044 0.000 3.091 450 T HA 0.232 4.584 4.350 0.003 0.000 0.277 450 T C -0.420 174.106 174.700 -0.290 0.000 0.996 450 T CA -0.361 61.661 62.100 -0.130 0.000 0.897 450 T CB -0.416 68.321 68.868 -0.218 0.000 1.109 450 T HN 0.256 nan 8.240 nan 0.000 0.534 451 W N 1.862 123.128 121.300 -0.056 0.000 2.376 451 W HA 0.708 5.370 4.660 0.003 0.000 0.312 451 W C -0.657 175.798 176.519 -0.107 0.000 1.060 451 W CA -1.403 55.896 57.345 -0.077 0.000 1.221 451 W CB 1.360 30.766 29.460 -0.089 0.000 1.281 451 W HN 0.102 nan 8.180 nan 0.000 0.456 452 L N 3.655 124.932 121.223 0.091 0.000 2.282 452 L HA 0.521 4.863 4.340 0.003 0.000 0.288 452 L C 0.242 177.120 176.870 0.014 0.000 1.033 452 L CA -0.145 54.703 54.840 0.015 0.000 0.807 452 L CB 1.614 43.663 42.059 -0.016 0.000 1.209 452 L HN 0.272 nan 8.230 nan 0.000 0.423 453 S N 2.265 117.933 115.700 -0.054 0.000 2.498 453 S HA 0.117 4.589 4.470 0.003 0.000 0.314 453 S C 1.406 176.004 174.600 -0.004 0.000 1.141 453 S CA 0.117 58.295 58.200 -0.037 0.000 1.087 453 S CB -0.165 62.991 63.200 -0.073 0.000 1.178 453 S HN 0.915 nan 8.310 nan 0.000 0.533 454 T N 2.265 116.827 114.554 0.014 0.000 2.867 454 T HA -0.153 4.199 4.350 0.003 0.000 0.268 454 T C 1.633 176.342 174.700 0.016 0.000 1.057 454 T CA 1.268 63.375 62.100 0.012 0.000 1.136 454 T CB -0.424 68.450 68.868 0.011 0.000 0.874 454 T HN 0.747 nan 8.240 nan 0.000 0.466 455 N N 1.526 120.232 118.700 0.010 0.000 2.494 455 N HA 0.021 4.763 4.740 0.003 0.000 0.182 455 N C 1.587 177.112 175.510 0.025 0.000 1.076 455 N CA 0.540 53.577 53.050 -0.021 0.000 0.908 455 N CB -0.291 38.157 38.487 -0.065 0.000 0.967 455 N HN 0.450 nan 8.380 nan 0.000 0.449 456 L N -1.141 120.132 121.223 0.083 0.000 2.672 456 L HA 0.345 4.687 4.340 0.003 0.000 0.236 456 L C 1.074 178.001 176.870 0.095 0.000 1.092 456 L CA 0.281 55.225 54.840 0.173 0.000 0.887 456 L CB 0.051 42.192 42.059 0.137 0.000 1.168 456 L HN 0.194 nan 8.230 nan 0.000 0.502 457 G N 1.959 110.780 108.800 0.035 0.000 2.221 457 G HA2 -0.228 3.734 3.960 0.003 0.000 0.265 457 G HA3 -0.228 3.734 3.960 0.003 0.000 0.265 457 G C 0.091 174.958 174.900 -0.055 0.000 1.041 457 G CA 0.438 45.547 45.100 0.015 0.000 0.807 457 G HN 0.290 nan 8.290 nan 0.000 0.502 458 V N -2.700 117.127 119.914 -0.144 0.000 2.919 458 V HA 0.903 5.025 4.120 0.003 0.000 0.316 458 V C 0.342 176.379 176.094 -0.095 0.000 1.077 458 V CA -1.699 60.504 62.300 -0.162 0.000 0.977 458 V CB 2.272 33.885 31.823 -0.350 0.000 1.039 458 V HN 0.338 nan 8.190 nan 0.000 0.441 459 L N 3.183 124.379 121.223 -0.045 0.000 2.322 459 L HA 0.778 5.120 4.340 0.003 0.000 0.281 459 L C 0.262 177.135 176.870 0.005 0.000 1.014 459 L CA -0.221 54.611 54.840 -0.013 0.000 0.815 459 L CB 1.961 44.024 42.059 0.007 0.000 1.247 459 L HN 1.081 nan 8.230 nan 0.000 0.421 460 T N -1.379 113.184 114.554 0.014 0.000 2.926 460 T HA 0.528 4.880 4.350 0.003 0.000 0.289 460 T C 0.212 174.988 174.700 0.127 0.000 1.054 460 T CA -0.848 61.270 62.100 0.031 0.000 1.015 460 T CB 1.744 70.551 68.868 -0.102 0.000 1.167 460 T HN 0.752 nan 8.240 nan 0.000 0.526 461 C N 0.671 120.030 119.300 0.099 0.000 2.470 461 C HA 0.570 5.032 4.460 0.003 0.000 0.350 461 C C 2.106 177.135 174.990 0.065 0.000 1.341 461 C CA -0.692 58.407 59.018 0.134 0.000 2.440 461 C CB -1.099 26.689 27.740 0.079 0.000 2.295 461 C HN 1.018 nan 8.230 nan 0.000 0.645 462 I N 1.078 121.692 120.570 0.074 0.000 2.163 462 I HA -0.248 3.924 4.170 0.003 0.000 0.243 462 I C 2.791 178.763 176.117 -0.241 0.000 1.085 462 I CA 1.924 63.116 61.300 -0.181 0.000 1.347 462 I CB -0.234 37.788 38.000 0.037 0.000 1.044 462 I HN 0.805 nan 8.210 nan 0.000 0.408 463 Q N -0.503 119.239 119.800 -0.096 0.000 2.079 463 Q HA -0.205 4.137 4.340 0.003 0.000 0.200 463 Q C 2.433 178.392 176.000 -0.067 0.000 0.974 463 Q CA 1.858 57.615 55.803 -0.077 0.000 0.840 463 Q CB -0.285 28.439 28.738 -0.023 0.000 0.898 463 Q HN 0.589 nan 8.270 nan 0.000 0.430 464 C N 0.761 120.042 119.300 -0.031 0.000 2.450 464 C HA -0.067 4.395 4.460 0.003 0.000 0.279 464 C C 3.180 178.174 174.990 0.006 0.000 1.335 464 C CA 0.888 59.935 59.018 0.049 0.000 1.749 464 C CB -0.947 26.861 27.740 0.114 0.000 1.963 464 C HN 0.662 nan 8.230 nan 0.000 0.501 465 S N 1.563 117.148 115.700 -0.192 0.000 2.370 465 S HA -0.089 4.383 4.470 0.003 0.000 0.226 465 S C 2.032 176.478 174.600 -0.258 0.000 1.033 465 S CA 1.838 59.841 58.200 -0.329 0.000 1.011 465 S CB -0.990 61.772 63.200 -0.730 0.000 0.852 465 S HN 0.572 nan 8.310 nan 0.000 0.457 466 G N 1.277 109.912 108.800 -0.275 0.000 2.422 466 G HA2 -0.105 3.857 3.960 0.003 0.000 0.218 466 G HA3 -0.105 3.857 3.960 0.003 0.000 0.218 466 G C 1.447 176.295 174.900 -0.085 0.000 1.146 466 G CA 1.063 46.049 45.100 -0.189 0.000 0.769 466 G HN 0.513 nan 8.290 nan 0.000 0.547 467 V N 0.340 120.231 119.914 -0.039 0.000 2.307 467 V HA -0.189 3.933 4.120 0.003 0.000 0.245 467 V C 2.424 178.496 176.094 -0.036 0.000 1.045 467 V CA 1.826 64.114 62.300 -0.021 0.000 1.024 467 V CB -0.891 30.940 31.823 0.013 0.000 0.651 467 V HN 0.444 nan 8.190 nan 0.000 0.449 468 H N 0.248 119.239 119.070 -0.131 0.000 2.289 468 H HA -0.261 4.297 4.556 0.003 0.000 0.294 468 H C 2.632 177.900 175.328 -0.099 0.000 1.095 468 H CA 2.566 58.517 56.048 -0.161 0.000 1.256 468 H CB -0.019 29.632 29.762 -0.185 0.000 1.359 468 H HN 0.273 nan 8.280 nan 0.000 0.487 469 R N 1.175 121.701 120.500 0.043 0.000 2.091 469 R HA -0.142 4.200 4.340 0.003 0.000 0.238 469 R C 2.060 178.361 176.300 0.001 0.000 1.136 469 R CA 1.684 57.790 56.100 0.010 0.000 0.959 469 R CB -0.026 30.253 30.300 -0.036 0.000 0.856 469 R HN 0.434 nan 8.270 nan 0.000 0.437 470 E N 0.314 120.500 120.200 -0.023 0.000 2.265 470 E HA -0.180 4.172 4.350 0.003 0.000 0.196 470 E C 1.900 178.483 176.600 -0.027 0.000 0.996 470 E CA 0.956 57.340 56.400 -0.027 0.000 0.832 470 E CB -0.036 29.640 29.700 -0.040 0.000 0.756 470 E HN 0.424 nan 8.360 nan 0.000 0.491 471 L N -0.147 121.049 121.223 -0.045 0.000 2.131 471 L HA -0.045 4.297 4.340 0.003 0.000 0.210 471 L C 1.170 178.118 176.870 0.130 0.000 1.092 471 L CA 0.790 55.589 54.840 -0.068 0.000 0.759 471 L CB -0.584 41.380 42.059 -0.160 0.000 0.903 471 L HN 0.220 nan 8.230 nan 0.000 0.435 472 G N -1.463 107.419 108.800 0.136 0.000 2.539 472 G HA2 -0.154 3.808 3.960 0.003 0.000 0.686 472 G HA3 -0.154 3.808 3.960 0.003 0.000 0.686 472 G C 0.225 175.216 174.900 0.152 0.000 1.258 472 G CA -0.421 44.774 45.100 0.158 0.000 0.846 472 G HN -0.025 nan 8.290 nan 0.000 0.647 473 V N -0.783 119.174 119.914 0.071 0.000 2.568 473 V HA -0.191 3.931 4.120 0.003 0.000 0.253 473 V C 2.717 178.802 176.094 -0.015 0.000 1.072 473 V CA 2.472 64.790 62.300 0.030 0.000 1.084 473 V CB -0.839 30.987 31.823 0.004 0.000 0.676 473 V HN 0.829 nan 8.190 nan 0.000 0.469 474 R N -0.006 120.446 120.500 -0.080 0.000 2.105 474 R HA -0.076 4.266 4.340 0.003 0.000 0.239 474 R C 2.159 178.255 176.300 -0.340 0.000 1.135 474 R CA 2.084 58.009 56.100 -0.292 0.000 0.967 474 R CB -0.700 29.282 30.300 -0.529 0.000 0.861 474 R HN 0.587 nan 8.270 nan 0.000 0.442 475 F N -0.111 119.861 119.950 0.037 0.000 2.317 475 F HA 0.159 4.688 4.527 0.003 0.000 0.290 475 F C 1.077 176.908 175.800 0.052 0.000 1.075 475 F CA 0.196 58.237 58.000 0.068 0.000 1.380 475 F CB 0.318 39.333 39.000 0.025 0.000 1.093 475 F HN -0.136 nan 8.300 nan 0.000 0.524 476 S N -0.510 115.309 115.700 0.198 0.000 2.548 476 S HA 0.524 4.996 4.470 0.003 0.000 0.278 476 S C -1.282 173.378 174.600 0.099 0.000 1.150 476 S CA -0.795 57.491 58.200 0.143 0.000 0.907 476 S CB 1.032 64.340 63.200 0.180 0.000 1.108 476 S HN 0.087 nan 8.310 nan 0.000 0.459 477 R N 3.151 123.694 120.500 0.071 0.000 2.409 477 R HA 0.477 4.819 4.340 0.003 0.000 0.313 477 R C -0.951 175.388 176.300 0.064 0.000 0.953 477 R CA -0.809 55.325 56.100 0.058 0.000 0.849 477 R CB 1.419 31.740 30.300 0.035 0.000 1.171 477 R HN 0.454 nan 8.270 nan 0.000 0.458 478 M N 2.817 122.467 119.600 0.084 0.000 2.157 478 M HA 0.334 4.816 4.480 0.003 0.000 0.354 478 M C -0.303 176.131 176.300 0.224 0.000 1.170 478 M CA -0.156 55.225 55.300 0.135 0.000 1.060 478 M CB 1.356 34.016 32.600 0.101 0.000 1.615 478 M HN 0.466 nan 8.290 nan 0.000 0.460 479 Q N 0.514 120.448 119.800 0.224 0.000 2.372 479 Q HA 0.430 4.772 4.340 0.003 0.000 0.273 479 Q C -0.832 175.155 176.000 -0.022 0.000 1.078 479 Q CA -0.539 55.355 55.803 0.151 0.000 0.806 479 Q CB 2.969 31.733 28.738 0.042 0.000 1.332 479 Q HN 0.705 nan 8.270 nan 0.000 0.435 480 S N 2.091 117.558 115.700 -0.389 0.000 2.499 480 S HA 0.215 4.687 4.470 0.003 0.000 0.275 480 S C 1.110 175.435 174.600 -0.459 0.000 1.257 480 S CA -0.356 57.298 58.200 -0.910 0.000 1.050 480 S CB 0.296 62.668 63.200 -1.381 0.000 0.937 480 S HN 0.670 nan 8.310 nan 0.000 0.490 481 L N 4.212 125.207 121.223 -0.380 0.000 2.187 481 L HA -0.089 4.253 4.340 0.003 0.000 0.213 481 L C 2.374 179.117 176.870 -0.213 0.000 1.100 481 L CA 1.232 55.934 54.840 -0.228 0.000 0.765 481 L CB -0.698 41.258 42.059 -0.171 0.000 0.904 481 L HN 0.653 nan 8.230 nan 0.000 0.437 482 T N -0.774 113.611 114.554 -0.281 0.000 2.953 482 T HA 0.075 4.427 4.350 0.003 0.000 0.247 482 T C 1.833 176.419 174.700 -0.189 0.000 1.029 482 T CA 0.731 62.706 62.100 -0.209 0.000 1.144 482 T CB 0.134 68.874 68.868 -0.215 0.000 0.870 482 T HN 0.160 nan 8.240 nan 0.000 0.446 483 L N -0.002 121.067 121.223 -0.256 0.000 2.470 483 L HA 0.286 4.628 4.340 0.003 0.000 0.219 483 L C 0.010 176.802 176.870 -0.129 0.000 1.071 483 L CA 0.331 55.065 54.840 -0.176 0.000 0.850 483 L CB 0.192 42.141 42.059 -0.184 0.000 1.040 483 L HN 0.098 nan 8.230 nan 0.000 0.475 484 D N 0.501 120.807 120.400 -0.157 0.000 2.228 484 D HA 0.335 4.977 4.640 0.003 0.000 0.247 484 D C -0.671 175.586 176.300 -0.071 0.000 0.995 484 D CA -0.496 53.451 54.000 -0.090 0.000 0.903 484 D CB 2.721 43.473 40.800 -0.080 0.000 1.205 484 D HN -0.263 nan 8.370 nan 0.000 0.459 485 L N 1.935 123.134 121.223 -0.040 0.000 2.410 485 L HA 0.293 4.635 4.340 0.003 0.000 0.273 485 L C -1.152 175.699 176.870 -0.031 0.000 1.144 485 L CA 0.535 55.356 54.840 -0.032 0.000 0.863 485 L CB -0.207 41.842 42.059 -0.016 0.000 1.140 485 L HN 0.261 nan 8.230 nan 0.000 0.463 486 L N 4.549 125.751 121.223 -0.035 0.000 2.376 486 L HA 0.901 5.243 4.340 0.003 0.000 0.258 486 L C 0.116 176.971 176.870 -0.025 0.000 1.013 486 L CA -0.529 54.293 54.840 -0.031 0.000 0.822 486 L CB 2.261 44.293 42.059 -0.044 0.000 1.388 486 L HN 0.750 nan 8.230 nan 0.000 0.413 487 G N -0.009 108.779 108.800 -0.020 0.000 2.727 487 G HA2 0.497 4.459 3.960 0.003 0.000 0.289 487 G HA3 0.497 4.459 3.960 0.003 0.000 0.289 487 G C -2.700 172.190 174.900 -0.015 0.000 1.418 487 G CA -0.889 44.200 45.100 -0.017 0.000 0.818 487 G HN 0.319 nan 8.290 nan 0.000 0.486 488 P HA -0.145 nan 4.420 nan 0.000 0.217 488 P C 2.138 179.434 177.300 -0.008 0.000 1.151 488 P CA 1.941 65.035 63.100 -0.010 0.000 0.849 488 P CB 0.328 32.022 31.700 -0.010 0.000 0.787 489 S N -0.985 114.710 115.700 -0.009 0.000 2.368 489 S HA -0.176 4.296 4.470 0.003 0.000 0.225 489 S C 1.622 176.219 174.600 -0.005 0.000 1.030 489 S CA 1.376 59.572 58.200 -0.007 0.000 0.999 489 S CB -0.668 62.526 63.200 -0.010 0.000 0.844 489 S HN 0.191 nan 8.310 nan 0.000 0.459 490 E N 0.597 120.793 120.200 -0.006 0.000 2.358 490 E HA 0.121 4.473 4.350 0.003 0.000 0.195 490 E C 1.447 178.046 176.600 -0.002 0.000 1.010 490 E CA 0.419 56.817 56.400 -0.004 0.000 0.856 490 E CB 0.019 29.715 29.700 -0.007 0.000 0.795 490 E HN 0.454 nan 8.360 nan 0.000 0.504 491 L N 0.029 121.250 121.223 -0.003 0.000 2.585 491 L HA 0.119 4.461 4.340 0.003 0.000 0.226 491 L C 1.733 178.607 176.870 0.007 0.000 1.113 491 L CA -0.173 54.666 54.840 -0.002 0.000 0.876 491 L CB 0.006 42.060 42.059 -0.009 0.000 1.072 491 L HN 0.187 nan 8.230 nan 0.000 0.468 492 L N 0.482 121.711 121.223 0.010 0.000 1.989 492 L HA -0.224 4.118 4.340 0.003 0.000 0.211 492 L C 2.243 179.131 176.870 0.030 0.000 1.071 492 L CA 2.019 56.869 54.840 0.016 0.000 0.749 492 L CB -0.374 41.694 42.059 0.014 0.000 0.890 492 L HN 0.141 nan 8.230 nan 0.000 0.431 493 L N -0.823 120.426 121.223 0.044 0.000 2.056 493 L HA -0.145 4.197 4.340 0.003 0.000 0.207 493 L C 2.667 179.572 176.870 0.059 0.000 1.078 493 L CA 1.168 56.051 54.840 0.072 0.000 0.749 493 L CB -0.735 41.388 42.059 0.107 0.000 0.901 493 L HN 0.411 nan 8.230 nan 0.000 0.433 494 A N -0.017 122.826 122.820 0.038 0.000 1.948 494 A HA -0.234 4.088 4.320 0.003 0.000 0.220 494 A C 2.175 179.773 177.584 0.024 0.000 1.177 494 A CA 1.709 53.760 52.037 0.024 0.000 0.636 494 A CB -0.801 18.203 19.000 0.006 0.000 0.815 494 A HN 0.422 nan 8.150 nan 0.000 0.449 495 L N -0.731 120.504 121.223 0.021 0.000 2.291 495 L HA -0.073 4.269 4.340 0.003 0.000 0.214 495 L C 1.543 178.427 176.870 0.023 0.000 1.120 495 L CA 0.803 55.653 54.840 0.017 0.000 0.799 495 L CB -0.228 41.838 42.059 0.011 0.000 0.925 495 L HN 0.432 nan 8.230 nan 0.000 0.446 496 N N -1.597 117.123 118.700 0.032 0.000 2.184 496 N HA 0.086 4.828 4.740 0.003 0.000 0.206 496 N C 1.070 176.609 175.510 0.047 0.000 1.151 496 N CA 0.167 53.238 53.050 0.034 0.000 0.878 496 N CB 0.993 39.498 38.487 0.031 0.000 1.014 496 N HN 0.206 nan 8.380 nan 0.000 0.512 497 M N 0.104 119.742 119.600 0.063 0.000 2.799 497 M HA 0.417 4.899 4.480 0.003 0.000 0.147 497 M C -0.126 176.230 176.300 0.094 0.000 1.552 497 M CA 0.942 56.299 55.300 0.096 0.000 1.501 497 M CB -0.078 32.602 32.600 0.133 0.000 0.757 497 M HN 0.062 nan 8.290 nan 0.000 0.515 498 G N 1.053 109.904 108.800 0.085 0.000 2.692 498 G HA2 -0.184 3.778 3.960 0.003 0.000 0.686 498 G HA3 -0.184 3.778 3.960 0.003 0.000 0.686 498 G C -0.356 174.618 174.900 0.123 0.000 1.243 498 G CA -0.158 44.988 45.100 0.077 0.000 0.782 498 G HN 0.617 nan 8.290 nan 0.000 0.625 499 N N -0.207 118.557 118.700 0.106 0.000 2.166 499 N HA -0.084 4.658 4.740 0.003 0.000 0.186 499 N C 2.501 178.130 175.510 0.198 0.000 1.019 499 N CA 2.014 55.157 53.050 0.155 0.000 0.856 499 N CB -0.327 38.230 38.487 0.117 0.000 0.993 499 N HN 0.655 nan 8.380 nan 0.000 0.426 500 T N 0.369 115.006 114.554 0.137 0.000 2.737 500 T HA -0.031 4.321 4.350 0.003 0.000 0.265 500 T C 2.130 176.902 174.700 0.121 0.000 1.038 500 T CA 1.194 63.362 62.100 0.114 0.000 1.144 500 T CB -0.294 68.620 68.868 0.076 0.000 0.866 500 T HN 0.166 nan 8.240 nan 0.000 0.434 501 S N 1.038 116.811 115.700 0.122 0.000 2.359 501 S HA -0.115 4.357 4.470 0.003 0.000 0.223 501 S C 1.657 176.343 174.600 0.144 0.000 1.039 501 S CA 1.290 59.556 58.200 0.109 0.000 1.042 501 S CB -0.569 62.695 63.200 0.106 0.000 0.915 501 S HN 0.473 nan 8.310 nan 0.000 0.439 502 F N 2.906 122.890 119.950 0.057 0.000 2.102 502 F HA -0.113 4.416 4.527 0.003 0.000 0.298 502 F C 2.065 177.908 175.800 0.073 0.000 1.105 502 F CA 1.379 59.426 58.000 0.077 0.000 1.239 502 F CB -0.377 38.702 39.000 0.131 0.000 0.991 502 F HN 0.129 nan 8.300 nan 0.000 0.474 503 N N 0.521 119.374 118.700 0.255 0.000 2.331 503 N HA -0.174 4.568 4.740 0.003 0.000 0.180 503 N C 1.830 177.364 175.510 0.040 0.000 1.019 503 N CA 1.177 54.315 53.050 0.147 0.000 0.881 503 N CB -0.533 38.074 38.487 0.200 0.000 0.972 503 N HN 0.610 nan 8.380 nan 0.000 0.435 504 E N 0.779 121.001 120.200 0.036 0.000 2.097 504 E HA -0.155 4.196 4.350 0.003 0.000 0.196 504 E C 1.414 177.994 176.600 -0.034 0.000 1.000 504 E CA 1.279 57.683 56.400 0.008 0.000 0.804 504 E CB 0.071 29.780 29.700 0.016 0.000 0.740 504 E HN 0.033 nan 8.360 nan 0.000 0.454 505 V N 0.803 120.663 119.914 -0.091 0.000 2.302 505 V HA -0.157 3.965 4.120 0.003 0.000 0.243 505 V C 2.368 178.366 176.094 -0.161 0.000 1.036 505 V CA 1.561 63.776 62.300 -0.141 0.000 1.020 505 V CB -0.249 31.447 31.823 -0.211 0.000 0.657 505 V HN 0.394 nan 8.190 nan 0.000 0.453 506 M N -0.503 118.949 119.600 -0.245 0.000 2.558 506 M HA 0.095 4.577 4.480 0.003 0.000 0.255 506 M C 1.179 177.464 176.300 -0.024 0.000 1.113 506 M CA 1.076 56.234 55.300 -0.237 0.000 1.097 506 M CB -0.558 31.757 32.600 -0.474 0.000 1.426 506 M HN 0.432 nan 8.290 nan 0.000 0.488 507 E N -0.510 119.702 120.200 0.020 0.000 2.714 507 E HA 0.284 4.636 4.350 0.003 0.000 0.219 507 E C 1.478 178.113 176.600 0.059 0.000 0.979 507 E CA -0.082 56.370 56.400 0.087 0.000 1.092 507 E CB 0.481 30.235 29.700 0.090 0.000 1.049 507 E HN 0.290 nan 8.360 nan 0.000 0.487 508 A N 1.096 123.935 122.820 0.032 0.000 1.986 508 A HA -0.268 4.054 4.320 0.003 0.000 0.220 508 A C 1.991 179.596 177.584 0.036 0.000 1.171 508 A CA 1.396 53.446 52.037 0.021 0.000 0.640 508 A CB -0.257 18.744 19.000 0.001 0.000 0.811 508 A HN 0.207 nan 8.150 nan 0.000 0.451 509 Q N -1.182 118.660 119.800 0.071 0.000 2.444 509 Q HA 0.138 4.480 4.340 0.003 0.000 0.206 509 Q C -0.571 175.468 176.000 0.064 0.000 0.948 509 Q CA -0.314 55.537 55.803 0.079 0.000 0.946 509 Q CB -0.028 28.785 28.738 0.125 0.000 1.027 509 Q HN 0.414 nan 8.270 nan 0.000 0.513 510 L N 2.365 123.606 121.223 0.031 0.000 2.417 510 L HA 0.185 4.527 4.340 0.003 0.000 0.268 510 L C -1.688 175.159 176.870 -0.039 0.000 1.158 510 L CA -1.698 53.121 54.840 -0.035 0.000 0.819 510 L CB -0.086 41.924 42.059 -0.083 0.000 1.112 510 L HN 0.033 nan 8.230 nan 0.000 0.458 511 P HA 0.193 nan 4.420 nan 0.000 0.276 511 P C 0.444 177.695 177.300 -0.082 0.000 1.252 511 P CA -0.454 62.590 63.100 -0.092 0.000 0.802 511 P CB 0.694 32.289 31.700 -0.175 0.000 1.035 512 S N -0.445 115.233 115.700 -0.037 0.000 2.419 512 S HA -0.132 4.340 4.470 0.003 0.000 0.235 512 S C 0.989 175.634 174.600 0.076 0.000 1.019 512 S CA 0.830 59.052 58.200 0.035 0.000 0.982 512 S CB -1.007 62.252 63.200 0.099 0.000 0.789 512 S HN 0.829 nan 8.310 nan 0.000 0.490 513 H N -3.162 115.894 119.070 -0.024 0.000 3.037 513 H HA 0.485 5.043 4.556 0.003 0.000 0.355 513 H C 0.709 176.019 175.328 -0.031 0.000 1.263 513 H CA -0.420 55.611 56.048 -0.028 0.000 1.129 513 H CB 0.955 30.705 29.762 -0.020 0.000 1.861 513 H HN 0.467 nan 8.280 nan 0.000 0.546 514 G N 0.347 109.144 108.800 -0.006 0.000 2.187 514 G HA2 -0.240 3.722 3.960 0.003 0.000 0.261 514 G HA3 -0.240 3.722 3.960 0.003 0.000 0.261 514 G C 0.584 175.417 174.900 -0.111 0.000 1.000 514 G CA 0.760 45.831 45.100 -0.048 0.000 0.718 514 G HN 1.055 nan 8.290 nan 0.000 0.519 515 G N -0.154 108.568 108.800 -0.130 0.000 2.563 515 G HA2 0.618 4.580 3.960 0.003 0.000 0.283 515 G HA3 0.618 4.580 3.960 0.003 0.000 0.283 515 G C -0.154 174.659 174.900 -0.145 0.000 1.309 515 G CA -0.003 45.014 45.100 -0.137 0.000 1.022 515 G HN 0.239 nan 8.290 nan 0.000 0.501 516 P HA 0.115 nan 4.420 nan 0.000 0.249 516 P C 0.323 177.382 177.300 -0.401 0.000 1.229 516 P CA 0.135 63.147 63.100 -0.147 0.000 0.788 516 P CB 0.304 32.010 31.700 0.011 0.000 1.072 517 K N 2.775 122.809 120.400 -0.611 0.000 2.412 517 K HA 0.151 4.473 4.320 0.003 0.000 0.284 517 K C -1.797 174.467 176.600 -0.561 0.000 1.046 517 K CA -1.558 54.112 56.287 -1.029 0.000 0.999 517 K CB 0.343 32.446 32.500 -0.662 0.000 0.941 517 K HN 0.059 nan 8.250 nan 0.000 0.474 518 P HA -0.022 nan 4.420 nan 0.000 0.272 518 P C -0.761 176.452 177.300 -0.145 0.000 1.254 518 P CA -0.337 62.631 63.100 -0.220 0.000 0.795 518 P CB 0.822 32.453 31.700 -0.116 0.000 1.022 519 S N -1.812 113.842 115.700 -0.077 0.000 2.715 519 S HA 0.596 5.068 4.470 0.003 0.000 0.307 519 S C 1.303 175.891 174.600 -0.019 0.000 1.119 519 S CA -0.168 58.005 58.200 -0.045 0.000 0.937 519 S CB 1.040 64.218 63.200 -0.037 0.000 1.150 519 S HN 0.480 nan 8.310 nan 0.000 0.521 520 A N 1.004 123.820 122.820 -0.005 0.000 1.948 520 A HA -0.153 4.169 4.320 0.003 0.000 0.220 520 A C 1.992 179.579 177.584 0.004 0.000 1.177 520 A CA 1.886 53.927 52.037 0.006 0.000 0.636 520 A CB -0.967 18.040 19.000 0.011 0.000 0.815 520 A HN 0.924 nan 8.150 nan 0.000 0.449 521 E N 0.419 120.618 120.200 -0.002 0.000 2.489 521 E HA 0.093 4.445 4.350 0.003 0.000 0.193 521 E C 0.051 176.649 176.600 -0.003 0.000 1.057 521 E CA 0.235 56.634 56.400 -0.001 0.000 0.866 521 E CB -0.417 29.282 29.700 -0.002 0.000 0.916 521 E HN 0.364 nan 8.360 nan 0.000 0.500 522 S N 3.067 118.763 115.700 -0.006 0.000 2.568 522 S HA 0.003 4.475 4.470 0.003 0.000 0.282 522 S C 0.317 174.918 174.600 0.002 0.000 1.338 522 S CA -0.217 57.979 58.200 -0.006 0.000 1.045 522 S CB 0.623 63.814 63.200 -0.014 0.000 0.873 522 S HN 0.445 nan 8.310 nan 0.000 0.516 523 D N 1.764 122.166 120.400 0.004 0.000 2.361 523 D HA -0.034 4.608 4.640 0.003 0.000 0.239 523 D C 0.886 177.194 176.300 0.013 0.000 1.200 523 D CA -0.365 53.639 54.000 0.007 0.000 0.915 523 D CB 0.446 41.250 40.800 0.007 0.000 1.170 523 D HN 0.263 nan 8.370 nan 0.000 0.444 524 M N 1.488 121.095 119.600 0.011 0.000 2.254 524 M HA 0.005 4.487 4.480 0.003 0.000 0.265 524 M C 2.127 178.440 176.300 0.021 0.000 1.066 524 M CA 1.179 56.487 55.300 0.014 0.000 1.123 524 M CB -1.251 31.351 32.600 0.004 0.000 1.388 524 M HN 0.753 nan 8.290 nan 0.000 0.425 525 G N -0.199 108.612 108.800 0.018 0.000 2.459 525 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 525 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 525 G C 1.485 176.408 174.900 0.039 0.000 1.183 525 G CA 1.624 46.737 45.100 0.023 0.000 0.776 525 G HN 0.378 nan 8.290 nan 0.000 0.552 526 T N 0.129 114.707 114.554 0.039 0.000 2.635 526 T HA -0.160 4.192 4.350 0.003 0.000 0.267 526 T C 2.328 177.083 174.700 0.092 0.000 1.040 526 T CA 1.552 63.685 62.100 0.055 0.000 1.156 526 T CB -0.155 68.729 68.868 0.027 0.000 0.863 526 T HN 0.336 nan 8.240 nan 0.000 0.430 527 R N 0.623 121.170 120.500 0.079 0.000 2.075 527 R HA -0.011 4.331 4.340 0.003 0.000 0.232 527 R C 2.637 179.026 176.300 0.149 0.000 1.126 527 R CA 1.342 57.511 56.100 0.115 0.000 0.963 527 R CB -0.140 30.204 30.300 0.074 0.000 0.858 527 R HN 0.264 nan 8.270 nan 0.000 0.435 528 R N 0.284 120.838 120.500 0.089 0.000 2.073 528 R HA -0.133 4.209 4.340 0.003 0.000 0.234 528 R C 1.411 177.751 176.300 0.068 0.000 1.134 528 R CA 2.095 58.230 56.100 0.059 0.000 0.952 528 R CB -0.180 30.133 30.300 0.021 0.000 0.850 528 R HN 0.248 nan 8.270 nan 0.000 0.433 529 D N -0.393 120.058 120.400 0.084 0.000 2.123 529 D HA -0.217 4.425 4.640 0.003 0.000 0.196 529 D C 1.588 177.981 176.300 0.155 0.000 0.992 529 D CA 1.235 55.289 54.000 0.091 0.000 0.833 529 D CB -0.452 40.407 40.800 0.097 0.000 0.954 529 D HN 0.315 nan 8.370 nan 0.000 0.455 530 Y N 1.032 121.398 120.300 0.110 0.000 2.200 530 Y HA -0.100 4.452 4.550 0.003 0.000 0.290 530 Y C 2.193 178.235 175.900 0.237 0.000 1.137 530 Y CA 1.165 59.379 58.100 0.190 0.000 1.163 530 Y CB -0.298 38.229 38.460 0.112 0.000 0.988 530 Y HN -0.097 nan 8.280 nan 0.000 0.518 531 I N -0.585 120.082 120.570 0.161 0.000 2.286 531 I HA -0.329 3.843 4.170 0.003 0.000 0.245 531 I C 2.451 178.602 176.117 0.058 0.000 1.104 531 I CA 1.309 62.707 61.300 0.163 0.000 1.397 531 I CB -0.318 37.795 38.000 0.189 0.000 1.072 531 I HN 0.274 nan 8.210 nan 0.000 0.417 532 M N 0.277 119.856 119.600 -0.034 0.000 2.082 532 M HA -0.284 4.198 4.480 0.003 0.000 0.258 532 M C 2.504 178.695 176.300 -0.182 0.000 1.069 532 M CA 2.350 57.569 55.300 -0.136 0.000 1.102 532 M CB -0.537 31.990 32.600 -0.122 0.000 1.336 532 M HN 0.351 nan 8.290 nan 0.000 0.404 533 A N -0.159 122.559 122.820 -0.169 0.000 1.930 533 A HA -0.190 4.132 4.320 0.003 0.000 0.217 533 A C 2.102 179.407 177.584 -0.465 0.000 1.175 533 A CA 1.894 53.735 52.037 -0.326 0.000 0.627 533 A CB -0.579 18.255 19.000 -0.276 0.000 0.815 533 A HN 0.478 nan 8.150 nan 0.000 0.443 534 K N -1.902 118.316 120.400 -0.303 0.000 2.025 534 K HA -0.124 4.198 4.320 0.003 0.000 0.207 534 K C 1.531 177.962 176.600 -0.282 0.000 1.049 534 K CA 1.734 57.839 56.287 -0.305 0.000 0.933 534 K CB -0.243 31.983 32.500 -0.457 0.000 0.714 534 K HN 0.559 nan 8.250 nan 0.000 0.438 535 Y N -0.997 119.260 120.300 -0.071 0.000 2.524 535 Y HA 0.058 4.610 4.550 0.003 0.000 0.270 535 Y C 1.808 177.576 175.900 -0.220 0.000 1.094 535 Y CA -0.058 58.060 58.100 0.031 0.000 1.276 535 Y CB 0.757 39.212 38.460 -0.009 0.000 1.130 535 Y HN -0.152 nan 8.280 nan 0.000 0.536 536 V N -0.646 119.095 119.914 -0.287 0.000 2.521 536 V HA -0.086 4.036 4.120 0.003 0.000 0.239 536 V C 1.821 177.654 176.094 -0.435 0.000 1.053 536 V CA 1.262 63.293 62.300 -0.449 0.000 1.073 536 V CB -0.176 31.271 31.823 -0.627 0.000 0.746 536 V HN 0.209 nan 8.190 nan 0.000 0.476 537 E N -0.867 119.108 120.200 -0.375 0.000 2.208 537 E HA -0.124 4.228 4.350 0.003 0.000 0.193 537 E C 0.284 176.698 176.600 -0.310 0.000 0.988 537 E CA 0.557 56.760 56.400 -0.329 0.000 0.828 537 E CB -0.035 29.474 29.700 -0.320 0.000 0.763 537 E HN 0.740 nan 8.360 nan 0.000 0.478 538 H N -1.135 117.779 119.070 -0.259 0.000 2.776 538 H HA -0.201 4.357 4.556 0.004 0.000 0.300 538 H C 1.381 176.495 175.328 -0.358 0.000 1.161 538 H CA 0.472 56.358 56.048 -0.271 0.000 1.147 538 H CB -0.977 28.656 29.762 -0.215 0.000 1.366 538 H HN 0.088 nan 8.280 nan 0.000 0.397 539 R N 0.324 120.522 120.500 -0.503 0.000 2.139 539 R HA -0.140 4.202 4.340 0.003 0.000 0.243 539 R C 0.869 176.837 176.300 -0.554 0.000 1.145 539 R CA 1.933 57.624 56.100 -0.683 0.000 0.976 539 R CB -0.052 29.587 30.300 -1.103 0.000 0.866 539 R HN 0.439 nan 8.270 nan 0.000 0.449 540 F N -0.488 119.419 119.950 -0.072 0.000 2.695 540 F HA 0.380 4.909 4.527 0.003 0.000 0.303 540 F C 0.728 176.490 175.800 -0.063 0.000 1.091 540 F CA -0.659 57.309 58.000 -0.055 0.000 1.300 540 F CB 0.391 39.365 39.000 -0.042 0.000 1.071 540 F HN -0.043 nan 8.300 nan 0.000 0.578 541 A N 1.315 124.140 122.820 0.009 0.000 2.322 541 A HA 0.426 4.748 4.320 0.003 0.000 0.269 541 A C 0.410 177.970 177.584 -0.040 0.000 1.094 541 A CA -0.636 51.373 52.037 -0.048 0.000 0.807 541 A CB 0.290 19.203 19.000 -0.144 0.000 1.047 541 A HN 0.384 nan 8.150 nan 0.000 0.487 542 R N 0.700 121.171 120.500 -0.048 0.000 2.502 542 R HA 0.090 4.432 4.340 0.003 0.000 0.292 542 R C 0.020 176.294 176.300 -0.043 0.000 0.998 542 R CA 0.207 56.286 56.100 -0.035 0.000 1.056 542 R CB 0.130 30.408 30.300 -0.037 0.000 0.939 542 R HN 0.667 nan 8.270 nan 0.000 0.411 543 R N 4.171 124.654 120.500 -0.029 0.000 2.298 543 R HA 0.203 4.545 4.340 0.003 0.000 0.310 543 R C -1.021 175.264 176.300 -0.024 0.000 1.068 543 R CA -0.040 56.041 56.100 -0.031 0.000 0.957 543 R CB 0.468 30.754 30.300 -0.023 0.000 1.003 543 R HN 0.808 nan 8.270 nan 0.000 0.454 544 C N 1.955 121.240 119.300 -0.026 0.000 2.481 544 C HA 0.555 5.017 4.460 0.003 0.000 0.324 544 C C 0.581 175.565 174.990 -0.010 0.000 1.170 544 C CA -0.888 58.122 59.018 -0.014 0.000 1.361 544 C CB 0.909 28.644 27.740 -0.009 0.000 1.977 544 C HN 0.847 nan 8.230 nan 0.000 0.459 548 P HA -0.247 nan 4.420 nan 0.000 0.219 548 P C 1.442 178.825 177.300 0.139 0.000 1.158 548 P CA 1.296 64.462 63.100 0.110 0.000 0.895 548 P CB 0.421 32.166 31.700 0.074 0.000 0.792 549 Q N -1.177 118.671 119.800 0.079 0.000 2.079 549 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 549 Q C 2.344 178.420 176.000 0.126 0.000 0.974 549 Q CA 1.266 57.111 55.803 0.070 0.000 0.840 549 Q CB -0.546 28.190 28.738 -0.003 0.000 0.898 549 Q HN 0.267 nan 8.270 nan 0.000 0.430 550 R N 0.178 120.736 120.500 0.096 0.000 2.115 550 R HA -0.213 4.129 4.340 0.003 0.000 0.239 550 R C 2.280 178.655 176.300 0.124 0.000 1.133 550 R CA 1.674 57.830 56.100 0.093 0.000 0.935 550 R CB -0.384 29.959 30.300 0.071 0.000 0.853 550 R HN 0.179 nan 8.270 nan 0.000 0.433 551 L N 0.312 121.624 121.223 0.148 0.000 2.156 551 L HA -0.155 4.187 4.340 0.003 0.000 0.208 551 L C 1.915 178.877 176.870 0.152 0.000 1.095 551 L CA 1.511 56.439 54.840 0.146 0.000 0.770 551 L CB -0.726 41.439 42.059 0.176 0.000 0.914 551 L HN 0.397 nan 8.230 nan 0.000 0.439 552 W N 0.212 121.523 121.300 0.019 0.000 2.355 552 W HA -0.211 4.450 4.660 0.001 0.000 0.309 552 W C 1.932 178.451 176.519 0.000 0.000 1.206 552 W CA 2.185 59.535 57.345 0.007 0.000 1.284 552 W CB -0.678 28.786 29.460 0.008 0.000 1.145 552 W HN 0.209 nan 8.180 nan 0.000 0.502 553 T N 1.259 116.012 114.554 0.332 0.000 2.821 553 T HA -0.072 4.280 4.350 0.003 0.000 0.267 553 T C 2.162 176.913 174.700 0.085 0.000 1.046 553 T CA 1.888 64.119 62.100 0.219 0.000 1.139 553 T CB -0.823 68.143 68.868 0.163 0.000 0.871 553 T HN 0.175 nan 8.240 nan 0.000 0.454 554 A N 1.602 124.459 122.820 0.062 0.000 1.873 554 A HA -0.100 4.222 4.320 0.003 0.000 0.218 554 A C 2.299 179.863 177.584 -0.033 0.000 1.193 554 A CA 1.514 53.560 52.037 0.015 0.000 0.629 554 A CB -0.930 18.083 19.000 0.021 0.000 0.826 554 A HN 0.509 nan 8.150 nan 0.000 0.447 555 I N -0.609 119.916 120.570 -0.075 0.000 2.179 555 I HA -0.327 3.845 4.170 0.003 0.000 0.242 555 I C 2.504 178.534 176.117 -0.146 0.000 1.088 555 I CA 1.339 62.554 61.300 -0.141 0.000 1.357 555 I CB -0.454 37.409 38.000 -0.228 0.000 1.051 555 I HN 0.397 nan 8.210 nan 0.000 0.409 556 C N 0.806 120.010 119.300 -0.160 0.000 2.422 556 C HA -0.102 4.360 4.460 0.003 0.000 0.279 556 C C 2.152 177.114 174.990 -0.047 0.000 1.305 556 C CA 0.673 59.625 59.018 -0.111 0.000 1.757 556 C CB -1.414 26.293 27.740 -0.055 0.000 1.962 556 C HN 0.527 nan 8.230 nan 0.000 0.499 557 N N 0.481 119.166 118.700 -0.024 0.000 2.383 557 N HA 0.042 4.784 4.740 0.003 0.000 0.192 557 N C 0.407 175.903 175.510 -0.024 0.000 1.141 557 N CA 0.170 53.213 53.050 -0.012 0.000 0.851 557 N CB -0.338 38.153 38.487 0.006 0.000 0.976 557 N HN 0.466 nan 8.380 nan 0.000 0.465 558 R N 0.329 120.804 120.500 -0.041 0.000 3.416 558 R HA -0.171 4.171 4.340 0.003 0.000 0.263 558 R C -0.805 175.474 176.300 -0.035 0.000 1.053 558 R CA 0.481 56.556 56.100 -0.042 0.000 0.705 558 R CB -1.862 28.418 30.300 -0.034 0.000 1.124 558 R HN 0.146 nan 8.270 nan 0.000 0.444 559 D N 0.621 120.999 120.400 -0.036 0.000 2.479 559 D HA 0.080 4.722 4.640 0.003 0.000 0.218 559 D C 0.879 177.148 176.300 -0.051 0.000 1.131 559 D CA -0.418 53.563 54.000 -0.031 0.000 0.916 559 D CB 0.849 41.639 40.800 -0.017 0.000 1.022 559 D HN 0.126 nan 8.370 nan 0.000 0.515 560 L N 4.486 125.673 121.223 -0.060 0.000 2.046 560 L HA -0.121 4.221 4.340 0.003 0.000 0.208 560 L C 1.576 178.358 176.870 -0.147 0.000 1.077 560 L CA 1.502 56.280 54.840 -0.103 0.000 0.747 560 L CB -0.354 41.659 42.059 -0.078 0.000 0.896 560 L HN 0.361 nan 8.230 nan 0.000 0.432 561 L N -0.680 120.487 121.223 -0.093 0.000 2.083 561 L HA -0.127 4.215 4.340 0.003 0.000 0.209 561 L C 2.586 179.406 176.870 -0.083 0.000 1.083 561 L CA 1.737 56.522 54.840 -0.092 0.000 0.752 561 L CB -1.495 40.534 42.059 -0.050 0.000 0.899 561 L HN 0.280 nan 8.230 nan 0.000 0.433 562 S N -1.142 114.528 115.700 -0.050 0.000 2.423 562 S HA -0.092 4.380 4.470 0.003 0.000 0.231 562 S C 2.121 176.724 174.600 0.005 0.000 1.014 562 S CA 0.865 59.055 58.200 -0.018 0.000 0.965 562 S CB -0.203 62.999 63.200 0.004 0.000 0.785 562 S HN 0.226 nan 8.310 nan 0.000 0.495 563 V N 1.921 121.818 119.914 -0.028 0.000 2.307 563 V HA -0.126 3.996 4.120 0.003 0.000 0.245 563 V C 2.251 178.378 176.094 0.054 0.000 1.045 563 V CA 1.447 63.770 62.300 0.039 0.000 1.024 563 V CB -0.715 31.074 31.823 -0.056 0.000 0.651 563 V HN 0.371 nan 8.190 nan 0.000 0.449 564 L N 0.434 121.517 121.223 -0.233 0.000 2.013 564 L HA -0.235 4.107 4.340 0.003 0.000 0.212 564 L C 2.456 179.316 176.870 -0.017 0.000 1.073 564 L CA 2.437 57.136 54.840 -0.234 0.000 0.753 564 L CB -0.713 41.150 42.059 -0.327 0.000 0.890 564 L HN 0.446 nan 8.230 nan 0.000 0.432 565 E N -0.841 119.331 120.200 -0.047 0.000 2.058 565 E HA -0.273 4.079 4.350 0.003 0.000 0.194 565 E C 2.092 178.694 176.600 0.003 0.000 0.997 565 E CA 1.257 57.632 56.400 -0.041 0.000 0.801 565 E CB -0.218 29.460 29.700 -0.038 0.000 0.746 565 E HN 0.650 nan 8.360 nan 0.000 0.450 566 A N 0.724 123.596 122.820 0.087 0.000 1.883 566 A HA -0.210 4.112 4.320 0.003 0.000 0.217 566 A C 2.026 179.651 177.584 0.070 0.000 1.186 566 A CA 1.506 53.615 52.037 0.121 0.000 0.624 566 A CB -1.027 18.133 19.000 0.268 0.000 0.822 566 A HN 0.518 nan 8.150 nan 0.000 0.444 567 F N 1.207 121.159 119.950 0.003 0.000 2.091 567 F HA -0.182 4.347 4.527 0.003 0.000 0.299 567 F C 2.407 178.100 175.800 -0.179 0.000 1.103 567 F CA 1.566 59.507 58.000 -0.098 0.000 1.228 567 F CB -0.457 38.678 39.000 0.224 0.000 0.984 567 F HN 0.226 nan 8.300 nan 0.000 0.477 568 A N -0.363 122.275 122.820 -0.303 0.000 2.172 568 A HA -0.128 4.194 4.320 0.003 0.000 0.216 568 A C 1.602 178.949 177.584 -0.395 0.000 1.154 568 A CA 1.398 53.024 52.037 -0.686 0.000 0.701 568 A CB -0.782 17.956 19.000 -0.438 0.000 0.789 568 A HN 0.584 nan 8.150 nan 0.000 0.465 569 N N -0.694 117.872 118.700 -0.224 0.000 2.279 569 N HA 0.197 4.939 4.740 0.003 0.000 0.226 569 N C 0.911 176.350 175.510 -0.118 0.000 1.126 569 N CA 0.688 53.661 53.050 -0.129 0.000 0.846 569 N CB 0.564 39.004 38.487 -0.077 0.000 1.050 569 N HN 0.546 nan 8.380 nan 0.000 0.502 570 G N 1.099 109.793 108.800 -0.176 0.000 2.162 570 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 570 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 570 G C 0.163 174.969 174.900 -0.155 0.000 0.976 570 G CA -0.179 44.824 45.100 -0.161 0.000 0.655 570 G HN 0.355 nan 8.290 nan 0.000 0.533 571 Q N 0.565 120.270 119.800 -0.158 0.000 2.308 571 Q HA 0.072 4.414 4.340 0.003 0.000 0.313 571 Q C -0.026 175.860 176.000 -0.190 0.000 1.075 571 Q CA 0.929 56.660 55.803 -0.120 0.000 0.995 571 Q CB 0.437 29.140 28.738 -0.059 0.000 1.107 571 Q HN 0.492 nan 8.270 nan 0.000 0.380 572 D N 2.521 122.882 120.400 -0.065 0.000 2.365 572 D HA 0.054 4.696 4.640 0.003 0.000 0.237 572 D C 0.097 176.450 176.300 0.089 0.000 1.190 572 D CA -0.062 53.926 54.000 -0.019 0.000 0.867 572 D CB -0.031 40.771 40.800 0.005 0.000 1.050 572 D HN 0.423 nan 8.370 nan 0.000 0.491 573 F N 1.915 121.949 119.950 0.140 0.000 2.664 573 F HA 0.045 4.575 4.527 0.004 0.000 0.297 573 F C 2.249 178.047 175.800 -0.004 0.000 1.164 573 F CA -0.191 57.880 58.000 0.117 0.000 1.472 573 F CB 0.382 39.492 39.000 0.184 0.000 1.108 573 F HN 0.532 nan 8.300 nan 0.000 0.596 574 G N -0.517 108.226 108.800 -0.096 0.000 2.777 574 G HA2 -0.005 3.957 3.960 0.003 0.000 0.211 574 G HA3 -0.005 3.957 3.960 0.003 0.000 0.211 574 G C 0.430 175.141 174.900 -0.316 0.000 1.149 574 G CA -0.165 44.499 45.100 -0.727 0.000 0.785 574 G HN 0.268 nan 8.290 nan 0.000 0.536 575 Q N 0.964 120.695 119.800 -0.115 0.000 2.271 575 Q HA 0.319 4.661 4.340 0.003 0.000 0.258 575 Q C -2.573 173.424 176.000 -0.005 0.000 0.936 575 Q CA -2.126 53.644 55.803 -0.056 0.000 0.909 575 Q CB 1.840 30.567 28.738 -0.017 0.000 1.253 575 Q HN 0.020 nan 8.270 nan 0.000 0.440 576 P HA 0.011 nan 4.420 nan 0.000 0.269 576 P C -0.932 176.412 177.300 0.074 0.000 1.209 576 P CA 0.198 63.304 63.100 0.011 0.000 0.776 576 P CB 0.525 32.221 31.700 -0.007 0.000 0.876 577 L N 4.792 126.103 121.223 0.146 0.000 2.309 577 L HA 0.493 4.835 4.340 0.003 0.000 0.282 577 L C -2.219 174.805 176.870 0.257 0.000 1.036 577 L CA -2.255 52.730 54.840 0.241 0.000 0.806 577 L CB 1.710 44.007 42.059 0.396 0.000 1.220 577 L HN 0.215 nan 8.230 nan 0.000 0.429 578 P HA 0.232 nan 4.420 nan 0.000 0.294 578 P C -0.081 176.910 177.300 -0.514 0.000 1.294 578 P CA -0.291 62.745 63.100 -0.107 0.000 0.827 578 P CB 1.461 33.103 31.700 -0.096 0.000 0.992 579 G N 3.547 111.715 108.800 -1.055 0.000 2.525 579 G HA2 0.181 4.143 3.960 0.003 0.000 0.276 579 G HA3 0.181 4.143 3.960 0.003 0.000 0.276 579 G C -1.513 172.748 174.900 -1.065 0.000 1.388 579 G CA -1.083 42.746 45.100 -2.119 0.000 1.050 579 G HN 0.252 nan 8.290 nan 0.000 0.520 580 P HA -0.075 nan 4.420 nan 0.000 0.216 580 P C 0.317 177.453 177.300 -0.274 0.000 1.167 580 P CA 1.929 64.793 63.100 -0.394 0.000 0.914 580 P CB 0.268 31.838 31.700 -0.217 0.000 0.793 581 D N -5.233 115.026 120.400 -0.235 0.000 2.199 581 D HA 0.136 4.778 4.640 0.003 0.000 0.080 581 D C 1.493 177.715 176.300 -0.130 0.000 1.443 581 D CA 0.462 54.368 54.000 -0.157 0.000 1.224 581 D CB -1.107 39.633 40.800 -0.099 0.000 2.664 581 D HN -0.087 nan 8.370 nan 0.000 0.198 582 A N 0.460 123.230 122.820 -0.083 0.000 2.116 582 A HA -0.380 3.942 4.320 0.003 0.000 0.344 582 A C 0.566 178.127 177.584 -0.037 0.000 4.442 582 A CA 3.571 55.580 52.037 -0.046 0.000 1.006 582 A CB -1.114 17.870 19.000 -0.026 0.000 1.057 582 A HN 0.578 nan 8.150 nan 0.000 0.634 583 Q N -6.098 113.663 119.800 -0.065 0.000 0.288 583 Q HA 0.315 4.657 4.340 0.003 0.000 0.248 583 Q C 0.662 176.656 176.000 -0.009 0.000 1.091 583 Q CA 1.753 57.524 55.803 -0.053 0.000 0.257 583 Q CB -1.287 27.430 28.738 -0.036 0.000 5.598 583 Q HN 2.465 nan 8.270 nan 0.000 0.289 584 A N -2.396 120.424 122.820 -0.001 0.000 1.282 584 A HA -0.204 4.118 4.320 0.003 0.000 0.222 584 A C -1.705 175.913 177.584 0.057 0.000 0.460 584 A CA 1.093 53.145 52.037 0.024 0.000 1.096 584 A CB -3.048 15.967 19.000 0.025 0.000 1.470 584 A HN 0.629 nan 8.150 nan 0.000 0.723 585 P HA 0.391 nan 4.420 nan 0.000 0.254 585 P C -0.100 177.294 177.300 0.157 0.000 1.467 585 P CA 0.704 63.890 63.100 0.144 0.000 1.281 585 P CB 0.029 31.847 31.700 0.197 0.000 1.754 586 E N 2.578 122.842 120.200 0.107 0.000 2.415 586 E HA 0.023 4.375 4.350 0.003 0.000 0.262 586 E C 0.076 176.788 176.600 0.187 0.000 1.038 586 E CA 0.396 56.876 56.400 0.134 0.000 0.921 586 E CB 0.414 30.151 29.700 0.061 0.000 0.950 586 E HN 0.264 nan 8.360 nan 0.000 0.438 587 E N 2.953 123.315 120.200 0.269 0.000 2.266 587 E HA 0.267 4.619 4.350 0.003 0.000 0.268 587 E C -0.597 176.014 176.600 0.020 0.000 0.879 587 E CA -0.748 55.729 56.400 0.129 0.000 0.762 587 E CB 1.373 31.139 29.700 0.110 0.000 1.199 587 E HN 0.486 nan 8.360 nan 0.000 0.422 588 L N 1.927 123.057 121.223 -0.156 0.000 2.439 588 L HA 0.096 4.438 4.340 0.003 0.000 0.269 588 L C 1.901 178.738 176.870 -0.055 0.000 1.179 588 L CA -0.390 54.355 54.840 -0.160 0.000 0.828 588 L CB 0.347 42.171 42.059 -0.391 0.000 1.106 588 L HN 0.383 nan 8.230 nan 0.000 0.467 589 V N 2.733 122.633 119.914 -0.022 0.000 2.252 589 V HA -0.316 3.806 4.120 0.003 0.000 0.249 589 V C 1.969 178.001 176.094 -0.103 0.000 1.056 589 V CA 1.999 64.250 62.300 -0.081 0.000 1.022 589 V CB -0.501 31.257 31.823 -0.107 0.000 0.641 589 V HN 0.733 nan 8.190 nan 0.000 0.445 590 L N -0.560 120.646 121.223 -0.028 0.000 2.131 590 L HA -0.145 4.197 4.340 0.003 0.000 0.210 590 L C 2.290 179.170 176.870 0.017 0.000 1.092 590 L CA 1.995 56.824 54.840 -0.017 0.000 0.759 590 L CB -0.921 41.156 42.059 0.030 0.000 0.903 590 L HN 0.399 nan 8.230 nan 0.000 0.435 591 H N -1.380 117.614 119.070 -0.126 0.000 2.321 591 H HA -0.133 4.425 4.556 0.003 0.000 0.300 591 H C 1.919 177.260 175.328 0.020 0.000 1.087 591 H CA 1.931 57.894 56.048 -0.143 0.000 1.319 591 H CB -0.424 29.087 29.762 -0.419 0.000 1.379 591 H HN 0.301 nan 8.280 nan 0.000 0.501 592 L N 0.488 121.726 121.223 0.024 0.000 2.017 592 L HA -0.108 4.234 4.340 0.003 0.000 0.208 592 L C 2.344 179.105 176.870 -0.183 0.000 1.073 592 L CA 1.930 56.668 54.840 -0.170 0.000 0.745 592 L CB -1.057 40.740 42.059 -0.438 0.000 0.894 592 L HN 0.254 nan 8.230 nan 0.000 0.432 593 A N -1.228 121.500 122.820 -0.154 0.000 1.902 593 A HA -0.151 4.171 4.320 0.003 0.000 0.217 593 A C 2.267 179.794 177.584 -0.093 0.000 1.181 593 A CA 2.059 54.011 52.037 -0.141 0.000 0.623 593 A CB -1.107 17.811 19.000 -0.136 0.000 0.818 593 A HN 0.326 nan 8.150 nan 0.000 0.443 594 V N 0.257 120.145 119.914 -0.044 0.000 2.307 594 V HA -0.266 3.856 4.120 0.003 0.000 0.245 594 V C 2.539 178.611 176.094 -0.036 0.000 1.045 594 V CA 2.349 64.646 62.300 -0.006 0.000 1.024 594 V CB -0.667 31.188 31.823 0.053 0.000 0.651 594 V HN 0.710 nan 8.190 nan 0.000 0.449 595 K N 0.532 120.884 120.400 -0.080 0.000 2.044 595 K HA -0.193 4.129 4.320 0.003 0.000 0.210 595 K C 1.761 178.149 176.600 -0.354 0.000 1.049 595 K CA 2.234 58.268 56.287 -0.421 0.000 0.927 595 K CB -0.188 31.947 32.500 -0.609 0.000 0.713 595 K HN 0.519 nan 8.250 nan 0.000 0.443 596 V N -1.627 118.141 119.914 -0.243 0.000 3.633 596 V HA 0.368 4.490 4.120 0.003 0.000 0.283 596 V C 0.529 176.550 176.094 -0.122 0.000 1.305 596 V CA -0.028 62.160 62.300 -0.187 0.000 1.153 596 V CB -0.587 31.120 31.823 -0.193 0.000 0.950 596 V HN 0.273 nan 8.190 nan 0.000 0.432 597 A N 2.769 125.528 122.820 -0.101 0.000 2.425 597 A HA 0.588 4.910 4.320 0.003 0.000 0.242 597 A C 0.358 177.910 177.584 -0.053 0.000 1.077 597 A CA 0.427 52.423 52.037 -0.068 0.000 0.781 597 A CB -0.065 18.905 19.000 -0.050 0.000 1.020 597 A HN 0.963 nan 8.150 nan 0.000 0.494 598 N N -0.650 118.025 118.700 -0.042 0.000 2.902 598 N HA 0.294 5.036 4.740 0.003 0.000 0.268 598 N C 0.085 175.580 175.510 -0.025 0.000 1.450 598 N CA -0.642 52.389 53.050 -0.032 0.000 0.819 598 N CB 0.662 39.131 38.487 -0.029 0.000 1.540 598 N HN 0.405 nan 8.380 nan 0.000 0.545 599 Q N -0.341 119.447 119.800 -0.020 0.000 2.181 599 Q HA 0.077 4.418 4.340 0.003 0.000 0.205 599 Q C 1.502 177.494 176.000 -0.013 0.000 0.980 599 Q CA 2.351 58.144 55.803 -0.016 0.000 0.862 599 Q CB -0.584 28.146 28.738 -0.013 0.000 0.905 599 Q HN 0.742 nan 8.270 nan 0.000 0.429 600 A N -0.645 122.166 122.820 -0.015 0.000 2.016 600 A HA -0.050 4.272 4.320 0.003 0.000 0.217 600 A C 2.055 179.631 177.584 -0.014 0.000 1.162 600 A CA 1.335 53.364 52.037 -0.012 0.000 0.662 600 A CB -0.432 18.561 19.000 -0.012 0.000 0.812 600 A HN 0.472 nan 8.150 nan 0.000 0.450 601 S N -0.559 115.128 115.700 -0.021 0.000 2.548 601 S HA 0.145 4.617 4.470 0.003 0.000 0.215 601 S C 1.647 176.235 174.600 -0.020 0.000 0.976 601 S CA 0.340 58.524 58.200 -0.027 0.000 0.908 601 S CB -0.600 62.575 63.200 -0.042 0.000 0.781 601 S HN 0.424 nan 8.310 nan 0.000 0.519 602 L N 1.279 122.494 121.223 -0.014 0.000 2.051 602 L HA -0.079 4.263 4.340 0.003 0.000 0.214 602 L C -0.668 176.208 176.870 0.010 0.000 1.076 602 L CA 1.590 56.426 54.840 -0.006 0.000 0.758 602 L CB -2.012 40.044 42.059 -0.005 0.000 0.890 602 L HN 0.302 nan 8.230 nan 0.000 0.433 603 P HA -0.182 nan 4.420 nan 0.000 0.216 603 P C 1.955 179.298 177.300 0.072 0.000 1.150 603 P CA 1.294 64.422 63.100 0.047 0.000 0.837 603 P CB 0.014 31.737 31.700 0.039 0.000 0.786 604 L N -1.228 120.014 121.223 0.032 0.000 2.046 604 L HA -0.138 4.204 4.340 0.003 0.000 0.208 604 L C 2.336 179.231 176.870 0.042 0.000 1.077 604 L CA 1.595 56.452 54.840 0.029 0.000 0.747 604 L CB -1.238 40.801 42.059 -0.034 0.000 0.896 604 L HN -0.081 nan 8.230 nan 0.000 0.432 605 V N -0.075 119.843 119.914 0.007 0.000 2.295 605 V HA -0.298 3.824 4.120 0.003 0.000 0.246 605 V C 2.295 178.396 176.094 0.012 0.000 1.049 605 V CA 2.089 64.383 62.300 -0.010 0.000 1.024 605 V CB -0.476 31.335 31.823 -0.020 0.000 0.648 605 V HN 0.416 nan 8.190 nan 0.000 0.447 606 D N -0.553 119.866 120.400 0.031 0.000 2.117 606 D HA -0.205 4.436 4.640 0.003 0.000 0.197 606 D C 1.939 178.257 176.300 0.029 0.000 0.987 606 D CA 1.229 55.244 54.000 0.024 0.000 0.829 606 D CB -0.224 40.595 40.800 0.033 0.000 0.961 606 D HN 0.365 nan 8.370 nan 0.000 0.460 607 F N 0.749 120.683 119.950 -0.026 0.000 2.095 607 F HA -0.146 4.383 4.527 0.003 0.000 0.298 607 F C 2.166 177.957 175.800 -0.015 0.000 1.104 607 F CA 1.383 59.368 58.000 -0.025 0.000 1.232 607 F CB -0.209 38.783 39.000 -0.013 0.000 0.987 607 F HN -0.023 nan 8.300 nan 0.000 0.475 608 I N -0.347 120.267 120.570 0.073 0.000 2.353 608 I HA -0.264 3.908 4.170 0.003 0.000 0.248 608 I C 2.275 178.384 176.117 -0.013 0.000 1.119 608 I CA 1.044 62.351 61.300 0.012 0.000 1.417 608 I CB -0.400 37.507 38.000 -0.155 0.000 1.078 608 I HN 0.100 nan 8.210 nan 0.000 0.421 609 I N 0.332 120.879 120.570 -0.038 0.000 2.208 609 I HA -0.330 3.842 4.170 0.003 0.000 0.245 609 I C 2.475 178.548 176.117 -0.073 0.000 1.097 609 I CA 1.619 62.896 61.300 -0.037 0.000 1.363 609 I CB -0.363 37.617 38.000 -0.034 0.000 1.051 609 I HN 0.305 nan 8.210 nan 0.000 0.413 610 Q N -0.104 119.612 119.800 -0.140 0.000 2.269 610 Q HA -0.023 4.319 4.340 0.003 0.000 0.201 610 Q C 1.255 177.112 176.000 -0.238 0.000 0.946 610 Q CA 0.823 56.522 55.803 -0.172 0.000 0.877 610 Q CB 0.162 28.790 28.738 -0.183 0.000 0.963 610 Q HN 0.573 nan 8.270 nan 0.000 0.472 611 N N -0.546 117.947 118.700 -0.345 0.000 2.193 611 N HA 0.079 4.821 4.740 0.003 0.000 0.210 611 N C 0.354 175.828 175.510 -0.060 0.000 1.215 611 N CA 0.194 53.009 53.050 -0.393 0.000 0.901 611 N CB 1.123 38.949 38.487 -1.103 0.000 1.060 611 N HN 0.016 nan 8.380 nan 0.000 0.508 612 G N -0.415 108.467 108.800 0.138 0.000 2.539 612 G HA2 0.380 4.342 3.960 0.003 0.000 0.258 612 G HA3 0.380 4.342 3.960 0.003 0.000 0.258 612 G C 0.927 175.932 174.900 0.175 0.000 1.202 612 G CA -0.200 45.145 45.100 0.408 0.000 0.851 612 G HN 0.089 nan 8.290 nan 0.000 0.556 613 G N -1.102 107.803 108.800 0.176 0.000 2.920 613 G HA2 0.067 4.029 3.960 0.003 0.000 0.208 613 G HA3 0.067 4.029 3.960 0.003 0.000 0.208 613 G C 0.631 175.215 174.900 -0.526 0.000 1.159 613 G CA 0.115 45.071 45.100 -0.240 0.000 0.784 613 G HN 0.664 nan 8.290 nan 0.000 0.535 614 H N -0.121 119.003 119.070 0.089 0.000 2.587 614 H HA 0.154 4.712 4.556 0.003 0.000 0.245 614 H C 1.234 176.603 175.328 0.068 0.000 1.238 614 H CA -0.653 55.440 56.048 0.075 0.000 0.963 614 H CB 0.803 30.619 29.762 0.090 0.000 1.904 614 H HN 0.153 nan 8.280 nan 0.000 0.584 615 L N 1.172 122.443 121.223 0.080 0.000 2.129 615 L HA -0.156 4.186 4.340 0.003 0.000 0.212 615 L C 1.105 178.018 176.870 0.071 0.000 1.087 615 L CA 1.922 56.798 54.840 0.060 0.000 0.757 615 L CB -0.008 42.059 42.059 0.013 0.000 0.896 615 L HN 0.162 nan 8.230 nan 0.000 0.434 616 D N -0.061 120.383 120.400 0.074 0.000 2.339 616 D HA 0.204 4.846 4.640 0.003 0.000 0.217 616 D C 0.939 177.302 176.300 0.105 0.000 1.050 616 D CA 0.667 54.712 54.000 0.074 0.000 0.856 616 D CB -0.146 40.684 40.800 0.050 0.000 0.922 616 D HN 0.411 nan 8.370 nan 0.000 0.518 617 A N 0.758 123.664 122.820 0.143 0.000 2.561 617 A HA -0.009 4.313 4.320 0.003 0.000 0.234 617 A C 1.291 178.950 177.584 0.126 0.000 1.055 617 A CA 0.397 52.510 52.037 0.127 0.000 0.756 617 A CB 0.610 19.680 19.000 0.116 0.000 0.986 617 A HN 0.019 nan 8.150 nan 0.000 0.505 618 K N 1.356 121.779 120.400 0.039 0.000 2.216 618 K HA 0.494 4.816 4.320 0.003 0.000 0.207 618 K C 0.503 177.052 176.600 -0.084 0.000 1.041 618 K CA 0.848 57.146 56.287 0.017 0.000 0.966 618 K CB 0.069 32.569 32.500 0.001 0.000 0.955 618 K HN 1.718 nan 8.250 nan 0.000 0.468 619 A N -0.036 122.705 122.820 -0.131 0.000 2.435 619 A HA 0.003 4.325 4.320 0.003 0.000 0.686 619 A C 0.680 178.225 177.584 -0.064 0.000 0.138 619 A CA 0.110 52.053 52.037 -0.156 0.000 0.024 619 A CB -1.452 17.398 19.000 -0.250 0.000 3.974 619 A HN 0.327 nan 8.150 nan 0.000 0.548 620 A N 0.839 123.636 122.820 -0.038 0.000 1.930 620 A HA 0.070 4.392 4.320 0.003 0.000 0.217 620 A C 1.470 179.052 177.584 -0.004 0.000 1.175 620 A CA 2.285 54.313 52.037 -0.015 0.000 0.627 620 A CB -0.557 18.442 19.000 -0.001 0.000 0.815 620 A HN 1.950 nan 8.150 nan 0.000 0.443 621 D N -1.942 118.464 120.400 0.010 0.000 2.349 621 D HA 0.254 4.896 4.640 0.003 0.000 0.224 621 D C 1.166 177.453 176.300 -0.021 0.000 1.029 621 D CA 1.002 55.009 54.000 0.012 0.000 0.879 621 D CB -0.565 40.263 40.800 0.046 0.000 0.906 621 D HN 0.780 nan 8.370 nan 0.000 0.528 622 G N -0.113 108.662 108.800 -0.040 0.000 2.199 622 G HA2 -0.294 3.668 3.960 0.003 0.000 0.254 622 G HA3 -0.294 3.668 3.960 0.003 0.000 0.254 622 G C 0.080 174.866 174.900 -0.190 0.000 0.982 622 G CA -0.113 44.936 45.100 -0.084 0.000 0.632 622 G HN 0.412 nan 8.290 nan 0.000 0.529 623 N N 1.990 120.598 118.700 -0.153 0.000 2.483 623 N HA 0.432 5.174 4.740 0.003 0.000 0.264 623 N C 0.956 176.464 175.510 -0.003 0.000 1.197 623 N CA 1.020 53.941 53.050 -0.215 0.000 0.927 623 N CB 1.108 39.665 38.487 0.116 0.000 1.065 623 N HN 0.686 nan 8.380 nan 0.000 0.461 624 T N -1.781 112.795 114.554 0.035 0.000 2.862 624 T HA 0.501 4.853 4.350 0.003 0.000 0.276 624 T C 1.416 175.990 174.700 -0.209 0.000 0.974 624 T CA -0.423 61.733 62.100 0.094 0.000 0.966 624 T CB 0.998 69.986 68.868 0.200 0.000 1.072 624 T HN 0.355 nan 8.240 nan 0.000 0.538 625 A N 0.173 122.736 122.820 -0.428 0.000 1.978 625 A HA 0.005 4.327 4.320 0.003 0.000 0.220 625 A C 2.306 179.843 177.584 -0.078 0.000 1.170 625 A CA 1.148 52.933 52.037 -0.420 0.000 0.636 625 A CB -1.104 17.748 19.000 -0.247 0.000 0.810 625 A HN 0.832 nan 8.150 nan 0.000 0.448 626 L N -1.030 120.185 121.223 -0.014 0.000 2.017 626 L HA -0.205 4.137 4.340 0.003 0.000 0.208 626 L C 2.590 179.472 176.870 0.020 0.000 1.073 626 L CA 1.959 56.795 54.840 -0.006 0.000 0.745 626 L CB -0.840 41.190 42.059 -0.049 0.000 0.894 626 L HN 0.566 nan 8.230 nan 0.000 0.432 627 H N -1.714 117.380 119.070 0.039 0.000 2.352 627 H HA -0.233 4.325 4.556 0.003 0.000 0.299 627 H C 2.176 177.606 175.328 0.170 0.000 1.097 627 H CA 2.000 58.103 56.048 0.092 0.000 1.311 627 H CB -0.156 29.675 29.762 0.115 0.000 1.377 627 H HN 0.321 nan 8.280 nan 0.000 0.504 628 Y N 0.807 121.172 120.300 0.108 0.000 2.224 628 Y HA -0.138 4.415 4.550 0.004 0.000 0.289 628 Y C 2.772 178.767 175.900 0.157 0.000 1.146 628 Y CA 0.735 58.924 58.100 0.148 0.000 1.182 628 Y CB -0.652 37.859 38.460 0.084 0.000 0.983 628 Y HN 0.177 nan 8.280 nan 0.000 0.524 629 A N -0.293 122.650 122.820 0.205 0.000 1.902 629 A HA -0.104 4.218 4.320 0.003 0.000 0.217 629 A C 2.501 180.125 177.584 0.067 0.000 1.181 629 A CA 1.829 53.931 52.037 0.109 0.000 0.623 629 A CB -1.203 17.826 19.000 0.050 0.000 0.818 629 A HN 0.376 nan 8.150 nan 0.000 0.443 630 A N -0.461 122.394 122.820 0.058 0.000 1.902 630 A HA -0.066 4.256 4.320 0.003 0.000 0.217 630 A C 2.221 179.868 177.584 0.106 0.000 1.181 630 A CA 1.499 53.577 52.037 0.069 0.000 0.623 630 A CB -0.579 18.435 19.000 0.022 0.000 0.818 630 A HN 0.518 nan 8.150 nan 0.000 0.443 631 L N -1.961 119.248 121.223 -0.022 0.000 2.027 631 L HA -0.147 4.195 4.340 0.003 0.000 0.206 631 L C 1.903 178.560 176.870 -0.355 0.000 1.074 631 L CA 1.521 56.210 54.840 -0.252 0.000 0.745 631 L CB -0.211 41.508 42.059 -0.566 0.000 0.898 631 L HN 0.571 nan 8.230 nan 0.000 0.433 632 Y N -0.611 119.674 120.300 -0.025 0.000 2.470 632 Y HA 0.101 4.653 4.550 0.002 0.000 0.284 632 Y C 0.766 176.560 175.900 -0.177 0.000 1.188 632 Y CA -0.022 58.029 58.100 -0.082 0.000 1.269 632 Y CB -0.415 37.971 38.460 -0.123 0.000 1.094 632 Y HN 0.297 nan 8.280 nan 0.000 0.518 633 N N 1.974 120.523 118.700 -0.251 0.000 2.641 633 N HA -0.203 4.539 4.740 0.003 0.000 0.267 633 N C -1.114 174.276 175.510 -0.199 0.000 1.087 633 N CA -0.135 52.600 53.050 -0.524 0.000 0.731 633 N CB -0.330 37.593 38.487 -0.939 0.000 0.886 633 N HN 0.313 nan 8.380 nan 0.000 0.547 634 Q N 0.331 120.080 119.800 -0.085 0.000 2.788 634 Q HA 0.222 4.564 4.340 0.003 0.000 0.261 634 Q C -1.838 174.142 176.000 -0.033 0.000 1.029 634 Q CA -1.321 54.459 55.803 -0.039 0.000 0.848 634 Q CB 1.492 30.234 28.738 0.006 0.000 1.185 634 Q HN 0.434 nan 8.270 nan 0.000 0.482 635 P HA -0.109 nan 4.420 nan 0.000 0.221 635 P C 0.552 177.839 177.300 -0.022 0.000 1.150 635 P CA 0.897 63.980 63.100 -0.029 0.000 0.800 635 P CB 0.593 32.276 31.700 -0.029 0.000 0.787 636 D N -0.516 119.871 120.400 -0.023 0.000 2.117 636 D HA -0.101 4.541 4.640 0.003 0.000 0.198 636 D C 2.017 178.307 176.300 -0.016 0.000 0.982 636 D CA 0.914 54.903 54.000 -0.018 0.000 0.828 636 D CB -0.848 39.941 40.800 -0.018 0.000 0.967 636 D HN 0.132 nan 8.370 nan 0.000 0.464 637 C N 0.491 119.782 119.300 -0.015 0.000 2.425 637 C HA -0.081 4.381 4.460 0.003 0.000 0.277 637 C C 2.659 177.641 174.990 -0.013 0.000 1.280 637 C CA -0.092 58.919 59.018 -0.012 0.000 1.744 637 C CB -0.898 26.838 27.740 -0.006 0.000 1.989 637 C HN 0.283 nan 8.230 nan 0.000 0.491 638 L N 1.366 122.581 121.223 -0.013 0.000 2.017 638 L HA -0.139 4.203 4.340 0.003 0.000 0.208 638 L C 2.452 179.309 176.870 -0.022 0.000 1.073 638 L CA 1.832 56.661 54.840 -0.017 0.000 0.745 638 L CB -0.713 41.336 42.059 -0.017 0.000 0.894 638 L HN 0.323 nan 8.230 nan 0.000 0.432 639 K N -0.942 119.445 120.400 -0.021 0.000 2.063 639 K HA -0.169 4.153 4.320 0.003 0.000 0.208 639 K C 2.068 178.655 176.600 -0.022 0.000 1.048 639 K CA 1.373 57.646 56.287 -0.023 0.000 0.928 639 K CB -0.353 32.135 32.500 -0.020 0.000 0.713 639 K HN 0.289 nan 8.250 nan 0.000 0.442 640 L N 0.867 122.079 121.223 -0.019 0.000 2.046 640 L HA -0.194 4.148 4.340 0.003 0.000 0.208 640 L C 2.378 179.234 176.870 -0.022 0.000 1.077 640 L CA 1.055 55.884 54.840 -0.019 0.000 0.747 640 L CB -0.439 41.611 42.059 -0.015 0.000 0.896 640 L HN 0.176 nan 8.230 nan 0.000 0.432 641 L N -0.651 120.558 121.223 -0.023 0.000 2.027 641 L HA -0.228 4.114 4.340 0.003 0.000 0.206 641 L C 2.497 179.351 176.870 -0.027 0.000 1.074 641 L CA 1.211 56.037 54.840 -0.024 0.000 0.745 641 L CB -0.376 41.668 42.059 -0.024 0.000 0.898 641 L HN 0.237 nan 8.230 nan 0.000 0.433 642 L N -0.291 120.914 121.223 -0.030 0.000 2.027 642 L HA -0.234 4.108 4.340 0.003 0.000 0.206 642 L C 2.666 179.516 176.870 -0.034 0.000 1.074 642 L CA 1.300 56.119 54.840 -0.036 0.000 0.745 642 L CB -0.530 41.505 42.059 -0.040 0.000 0.898 642 L HN 0.226 nan 8.230 nan 0.000 0.433 643 K N 0.579 120.961 120.400 -0.030 0.000 2.089 643 K HA -0.193 4.129 4.320 0.003 0.000 0.210 643 K C 1.825 178.409 176.600 -0.026 0.000 1.048 643 K CA 1.668 57.939 56.287 -0.027 0.000 0.926 643 K CB -0.437 32.050 32.500 -0.023 0.000 0.714 643 K HN 0.340 nan 8.250 nan 0.000 0.448 644 G N 0.953 109.737 108.800 -0.027 0.000 2.708 644 G HA2 -0.214 3.748 3.960 0.003 0.000 0.210 644 G HA3 -0.214 3.748 3.960 0.003 0.000 0.210 644 G C -0.007 174.877 174.900 -0.027 0.000 1.141 644 G CA 0.512 45.595 45.100 -0.029 0.000 0.788 644 G HN 0.605 nan 8.290 nan 0.000 0.531 645 R N -2.329 118.154 120.500 -0.028 0.000 3.656 645 R HA -0.154 4.188 4.340 0.003 0.000 0.297 645 R C 0.411 176.696 176.300 -0.026 0.000 1.166 645 R CA 0.400 56.483 56.100 -0.028 0.000 0.799 645 R CB -2.768 27.518 30.300 -0.023 0.000 1.285 645 R HN 0.890 nan 8.270 nan 0.000 0.477 646 A N 1.536 124.342 122.820 -0.025 0.000 2.587 646 A HA 0.277 4.599 4.320 0.003 0.000 0.233 646 A C 1.002 178.573 177.584 -0.022 0.000 1.049 646 A CA 0.232 52.258 52.037 -0.018 0.000 0.754 646 A CB 0.221 19.209 19.000 -0.020 0.000 0.977 646 A HN 0.373 nan 8.150 nan 0.000 0.509 647 L N 2.404 123.621 121.223 -0.010 0.000 2.455 647 L HA 0.231 4.573 4.340 0.003 0.000 0.272 647 L C -0.107 176.751 176.870 -0.021 0.000 1.174 647 L CA -0.321 54.512 54.840 -0.012 0.000 0.869 647 L CB 0.425 42.489 42.059 0.009 0.000 1.130 647 L HN 0.425 nan 8.230 nan 0.000 0.474 648 V N 2.077 121.967 119.914 -0.040 0.000 2.547 648 V HA 0.548 4.670 4.120 0.003 0.000 0.299 648 V C 0.879 176.949 176.094 -0.041 0.000 1.040 648 V CA 0.318 62.586 62.300 -0.054 0.000 0.913 648 V CB 1.324 33.105 31.823 -0.069 0.000 0.992 648 V HN 1.038 nan 8.190 nan 0.000 0.449 649 G N 3.189 111.963 108.800 -0.044 0.000 2.143 649 G HA2 -0.227 3.735 3.960 0.003 0.000 0.248 649 G HA3 -0.227 3.735 3.960 0.003 0.000 0.248 649 G C 0.300 175.214 174.900 0.024 0.000 0.991 649 G CA 0.311 45.404 45.100 -0.012 0.000 0.689 649 G HN 1.166 nan 8.290 nan 0.000 0.522 650 T N -1.853 112.730 114.554 0.048 0.000 2.913 650 T HA 0.723 5.075 4.350 0.003 0.000 0.287 650 T C 0.560 175.385 174.700 0.209 0.000 1.008 650 T CA -0.102 62.065 62.100 0.112 0.000 1.067 650 T CB 2.256 71.202 68.868 0.130 0.000 0.996 650 T HN 1.649 nan 8.240 nan 0.000 0.513 651 V N 1.370 121.385 119.914 0.168 0.000 2.617 651 V HA 0.621 4.743 4.120 0.003 0.000 0.298 651 V C 0.203 176.348 176.094 0.085 0.000 1.048 651 V CA -1.274 61.131 62.300 0.176 0.000 0.964 651 V CB 0.699 32.579 31.823 0.095 0.000 1.004 651 V HN 1.100 nan 8.190 nan 0.000 0.466 652 N N 2.541 121.234 118.700 -0.012 0.000 2.374 652 N HA 0.204 4.946 4.740 0.003 0.000 0.284 652 N C 0.637 176.123 175.510 -0.041 0.000 1.280 652 N CA -0.330 52.626 53.050 -0.157 0.000 0.963 652 N CB 0.022 38.346 38.487 -0.273 0.000 1.141 652 N HN 0.644 nan 8.380 nan 0.000 0.565 653 E N -1.157 119.020 120.200 -0.038 0.000 2.347 653 E HA -0.007 4.345 4.350 0.003 0.000 0.196 653 E C 1.173 177.774 176.600 0.002 0.000 1.008 653 E CA 0.809 57.203 56.400 -0.011 0.000 0.852 653 E CB -0.459 29.236 29.700 -0.008 0.000 0.783 653 E HN 0.692 nan 8.360 nan 0.000 0.505 654 A N -0.032 122.791 122.820 0.005 0.000 2.238 654 A HA 0.286 4.608 4.320 0.003 0.000 0.208 654 A C 1.638 179.235 177.584 0.021 0.000 1.177 654 A CA 0.910 52.955 52.037 0.013 0.000 0.804 654 A CB -0.177 18.833 19.000 0.016 0.000 0.823 654 A HN 0.236 nan 8.150 nan 0.000 0.482 655 G N -0.482 108.334 108.800 0.027 0.000 2.136 655 G HA2 -0.230 3.732 3.960 0.003 0.000 0.242 655 G HA3 -0.230 3.732 3.960 0.003 0.000 0.242 655 G C -0.233 174.701 174.900 0.057 0.000 0.989 655 G CA 0.343 45.466 45.100 0.038 0.000 0.682 655 G HN 0.645 nan 8.290 nan 0.000 0.522 656 E N 1.118 121.366 120.200 0.081 0.000 2.216 656 E HA 0.519 4.871 4.350 0.003 0.000 0.279 656 E C 0.877 177.601 176.600 0.206 0.000 0.997 656 E CA -0.040 56.423 56.400 0.105 0.000 0.817 656 E CB 1.113 30.873 29.700 0.100 0.000 1.096 656 E HN 0.385 nan 8.360 nan 0.000 0.393 657 T N -0.993 113.626 114.554 0.108 0.000 2.816 657 T HA 0.341 4.693 4.350 0.003 0.000 0.282 657 T C 1.266 175.867 174.700 -0.165 0.000 0.993 657 T CA -0.254 61.852 62.100 0.009 0.000 0.994 657 T CB 1.420 70.267 68.868 -0.035 0.000 1.025 657 T HN 0.478 nan 8.240 nan 0.000 0.529 658 A N 0.643 123.156 122.820 -0.512 0.000 1.948 658 A HA -0.042 4.280 4.320 0.003 0.000 0.220 658 A C 2.145 179.646 177.584 -0.139 0.000 1.177 658 A CA 1.747 53.568 52.037 -0.361 0.000 0.636 658 A CB -1.073 17.712 19.000 -0.357 0.000 0.815 658 A HN 0.833 nan 8.150 nan 0.000 0.449 659 L N 0.274 121.429 121.223 -0.112 0.000 2.017 659 L HA -0.170 4.172 4.340 0.003 0.000 0.208 659 L C 1.710 178.547 176.870 -0.055 0.000 1.073 659 L CA 2.606 57.407 54.840 -0.063 0.000 0.745 659 L CB -0.883 41.150 42.059 -0.045 0.000 0.894 659 L HN 0.366 nan 8.230 nan 0.000 0.432 660 D N -0.051 120.322 120.400 -0.045 0.000 2.133 660 D HA -0.273 4.369 4.640 0.003 0.000 0.192 660 D C 2.303 178.566 176.300 -0.062 0.000 1.001 660 D CA 2.279 56.254 54.000 -0.041 0.000 0.844 660 D CB -0.267 40.526 40.800 -0.012 0.000 0.944 660 D HN 0.474 nan 8.370 nan 0.000 0.447 661 I N 0.943 121.485 120.570 -0.047 0.000 2.252 661 I HA -0.235 3.937 4.170 0.003 0.000 0.245 661 I C 2.537 178.584 176.117 -0.117 0.000 1.102 661 I CA 0.945 62.207 61.300 -0.063 0.000 1.385 661 I CB -0.254 37.740 38.000 -0.010 0.000 1.064 661 I HN -0.070 nan 8.210 nan 0.000 0.414 662 A N 1.162 123.937 122.820 -0.074 0.000 1.883 662 A HA -0.231 4.091 4.320 0.003 0.000 0.217 662 A C 2.394 179.890 177.584 -0.148 0.000 1.186 662 A CA 1.665 53.667 52.037 -0.059 0.000 0.624 662 A CB -0.622 18.383 19.000 0.007 0.000 0.822 662 A HN 0.328 nan 8.150 nan 0.000 0.444 663 R N -0.414 120.003 120.500 -0.138 0.000 2.073 663 R HA -0.137 4.205 4.340 0.003 0.000 0.234 663 R C 2.264 178.351 176.300 -0.356 0.000 1.134 663 R CA 1.745 57.730 56.100 -0.192 0.000 0.952 663 R CB -0.338 29.889 30.300 -0.122 0.000 0.850 663 R HN 0.485 nan 8.270 nan 0.000 0.433 664 K N 0.582 120.808 120.400 -0.289 0.000 2.063 664 K HA -0.161 4.161 4.320 0.003 0.000 0.208 664 K C 1.790 178.137 176.600 -0.420 0.000 1.048 664 K CA 1.456 57.554 56.287 -0.315 0.000 0.928 664 K CB 0.051 32.438 32.500 -0.188 0.000 0.713 664 K HN -0.121 nan 8.250 nan 0.000 0.442 665 K N -0.431 119.698 120.400 -0.451 0.000 2.426 665 K HA 0.047 4.369 4.320 0.003 0.000 0.193 665 K C -0.581 175.751 176.600 -0.446 0.000 1.028 665 K CA 0.325 56.282 56.287 -0.551 0.000 1.047 665 K CB 0.032 31.961 32.500 -0.951 0.000 0.821 665 K HN 0.209 nan 8.250 nan 0.000 0.513 666 H N 0.007 118.919 119.070 -0.263 0.000 2.756 666 H HA -0.196 4.361 4.556 0.003 0.000 0.315 666 H C -0.978 174.340 175.328 -0.016 0.000 1.210 666 H CA 0.576 56.556 56.048 -0.114 0.000 1.150 666 H CB -2.313 27.412 29.762 -0.061 0.000 1.463 666 H HN 0.514 nan 8.280 nan 0.000 0.427 667 H N 0.805 119.893 119.070 0.031 0.000 2.914 667 H HA 0.055 4.613 4.556 0.003 0.000 0.264 667 H C 1.489 176.825 175.328 0.014 0.000 1.433 667 H CA -0.463 55.594 56.048 0.016 0.000 1.342 667 H CB 1.201 30.954 29.762 -0.014 0.000 1.582 667 H HN 0.103 nan 8.280 nan 0.000 0.525 668 K N 2.527 123.012 120.400 0.141 0.000 2.026 668 K HA -0.201 4.121 4.320 0.003 0.000 0.208 668 K C 1.994 178.626 176.600 0.053 0.000 1.048 668 K CA 1.615 57.951 56.287 0.081 0.000 0.929 668 K CB 0.162 32.700 32.500 0.064 0.000 0.713 668 K HN 0.593 nan 8.250 nan 0.000 0.439 669 E N -0.641 119.586 120.200 0.044 0.000 2.077 669 E HA -0.203 4.149 4.350 0.003 0.000 0.193 669 E C 1.837 178.447 176.600 0.017 0.000 0.989 669 E CA 1.584 57.996 56.400 0.020 0.000 0.800 669 E CB -0.175 29.528 29.700 0.005 0.000 0.746 669 E HN 0.409 nan 8.360 nan 0.000 0.452 670 C N 0.988 120.307 119.300 0.032 0.000 2.432 670 C HA -0.103 4.359 4.460 0.003 0.000 0.277 670 C C 2.416 177.417 174.990 0.019 0.000 1.249 670 C CA 1.034 60.069 59.018 0.027 0.000 1.725 670 C CB -0.951 26.826 27.740 0.061 0.000 2.028 670 C HN 0.548 nan 8.230 nan 0.000 0.477 671 E N 0.600 120.817 120.200 0.028 0.000 2.058 671 E HA -0.220 4.132 4.350 0.003 0.000 0.194 671 E C 2.073 178.674 176.600 0.002 0.000 0.997 671 E CA 1.335 57.740 56.400 0.008 0.000 0.801 671 E CB -0.224 29.483 29.700 0.011 0.000 0.746 671 E HN 0.683 nan 8.360 nan 0.000 0.450 672 E N 0.691 120.895 120.200 0.007 0.000 2.077 672 E HA -0.173 4.179 4.350 0.003 0.000 0.193 672 E C 2.244 178.840 176.600 -0.007 0.000 0.989 672 E CA 0.757 57.157 56.400 0.001 0.000 0.800 672 E CB -0.101 29.601 29.700 0.003 0.000 0.746 672 E HN 0.218 nan 8.360 nan 0.000 0.452 673 L N 0.552 121.770 121.223 -0.009 0.000 2.079 673 L HA -0.209 4.133 4.340 0.003 0.000 0.210 673 L C 2.371 179.227 176.870 -0.023 0.000 1.081 673 L CA 0.944 55.774 54.840 -0.017 0.000 0.752 673 L CB -0.248 41.801 42.059 -0.017 0.000 0.896 673 L HN 0.168 nan 8.230 nan 0.000 0.433 674 L N -1.095 120.115 121.223 -0.022 0.000 2.179 674 L HA -0.108 4.234 4.340 0.003 0.000 0.208 674 L C 2.408 179.266 176.870 -0.020 0.000 1.096 674 L CA 0.735 55.557 54.840 -0.030 0.000 0.779 674 L CB -0.313 41.723 42.059 -0.038 0.000 0.922 674 L HN 0.215 nan 8.230 nan 0.000 0.443 675 E N -0.064 120.129 120.200 -0.012 0.000 2.077 675 E HA -0.255 4.097 4.350 0.003 0.000 0.193 675 E C 2.206 178.805 176.600 -0.000 0.000 0.989 675 E CA 1.143 57.542 56.400 -0.002 0.000 0.800 675 E CB -0.023 29.677 29.700 -0.000 0.000 0.746 675 E HN 0.530 nan 8.360 nan 0.000 0.452 676 Q N 0.273 120.066 119.800 -0.011 0.000 2.050 676 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 676 Q C 2.267 178.249 176.000 -0.031 0.000 0.980 676 Q CA 1.387 57.178 55.803 -0.020 0.000 0.840 676 Q CB -0.205 28.517 28.738 -0.026 0.000 0.898 676 Q HN 0.237 nan 8.270 nan 0.000 0.424 677 A N 1.221 124.018 122.820 -0.037 0.000 1.865 677 A HA -0.284 4.038 4.320 0.003 0.000 0.217 677 A C 2.038 179.592 177.584 -0.049 0.000 1.191 677 A CA 1.680 53.686 52.037 -0.053 0.000 0.623 677 A CB -0.642 18.326 19.000 -0.053 0.000 0.826 677 A HN 0.362 nan 8.150 nan 0.000 0.444 678 Q N -0.767 119.022 119.800 -0.017 0.000 2.061 678 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 678 Q C 2.462 178.517 176.000 0.091 0.000 0.984 678 Q CA 1.552 57.370 55.803 0.025 0.000 0.846 678 Q CB -0.447 28.326 28.738 0.059 0.000 0.902 678 Q HN 0.696 nan 8.270 nan 0.000 0.421 679 A N 1.092 123.965 122.820 0.088 0.000 1.940 679 A HA -0.136 4.186 4.320 0.003 0.000 0.219 679 A C 2.332 179.956 177.584 0.067 0.000 1.176 679 A CA 1.677 53.788 52.037 0.124 0.000 0.631 679 A CB -1.248 17.786 19.000 0.056 0.000 0.814 679 A HN 0.503 nan 8.150 nan 0.000 0.446 680 G N -0.863 107.916 108.800 -0.035 0.000 2.469 680 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 680 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 680 G C 1.513 176.310 174.900 -0.171 0.000 1.136 680 G CA 1.669 46.696 45.100 -0.122 0.000 0.759 680 G HN 0.441 nan 8.290 nan 0.000 0.562 681 T N 0.684 115.096 114.554 -0.236 0.000 2.760 681 T HA -0.146 4.206 4.350 0.003 0.000 0.269 681 T C 1.649 175.991 174.700 -0.598 0.000 1.047 681 T CA 1.282 63.092 62.100 -0.485 0.000 1.139 681 T CB -0.304 68.106 68.868 -0.762 0.000 0.855 681 T HN 0.402 nan 8.240 nan 0.000 0.471 682 F N 0.257 120.198 119.950 -0.014 0.000 2.682 682 F HA 0.564 5.093 4.527 0.003 0.000 0.308 682 F C 1.189 176.995 175.800 0.010 0.000 1.093 682 F CA -0.779 57.224 58.000 0.005 0.000 1.244 682 F CB 0.210 39.210 39.000 -0.000 0.000 1.052 682 F HN 0.065 nan 8.300 nan 0.000 0.573 683 A N 0.506 123.381 122.820 0.091 0.000 2.248 683 A HA 0.634 4.956 4.320 0.003 0.000 0.316 683 A C -0.726 176.896 177.584 0.062 0.000 1.101 683 A CA -0.478 51.588 52.037 0.049 0.000 0.875 683 A CB 0.172 19.132 19.000 -0.067 0.000 1.207 683 A HN 0.119 nan 8.150 nan 0.000 0.504 684 F N 0.581 120.518 119.950 -0.021 0.000 2.390 684 F HA 0.529 5.058 4.527 0.004 0.000 0.361 684 F C -2.134 173.639 175.800 -0.045 0.000 1.124 684 F CA -4.196 53.789 58.000 -0.026 0.000 1.149 684 F CB -1.118 37.861 39.000 -0.035 0.000 1.160 684 F HN 0.210 nan 8.300 nan 0.000 0.501 685 P HA 0.239 nan 4.420 nan 0.000 0.275 685 P C -0.447 176.805 177.300 -0.080 0.000 1.228 685 P CA -0.487 62.654 63.100 0.068 0.000 0.786 685 P CB 1.416 33.159 31.700 0.072 0.000 0.927 686 L N 2.467 123.637 121.223 -0.089 0.000 2.464 686 L HA 0.137 4.479 4.340 0.003 0.000 0.264 686 L C 1.361 178.151 176.870 -0.134 0.000 1.199 686 L CA 0.020 54.766 54.840 -0.157 0.000 0.818 686 L CB -0.825 41.187 42.059 -0.078 0.000 1.102 686 L HN 0.457 nan 8.230 nan 0.000 0.473 687 H N 0.000 119.060 119.070 -0.017 0.000 2.539 687 H HA 0.000 4.558 4.556 0.003 0.000 0.296 687 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 687 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 687 H HN 0.000 nan 8.280 nan 0.000 0.496