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 2pvy_1_B DATA FIRST_RESID 462 DATA SEQUENCE GVSEYELPED PKWEFPRDKL TLGKPLXXXX XXQVVMAEAV GIDKDKPKEA DATA SEQUENCE VTVAVKMLKD DATEKDLSDL VSEMEMMKMI GKHKNIINLL GACTQDGPLY DATA SEQUENCE VIVEYASKGN LREYLRARRP PGXXXXXDIN RVPEEQMTFK DLVSCTYQLA DATA SEQUENCE RGMEYLASQK CIHRDLAARN VLVTENNVMK IADFGLARDI NNXXYYKXXX DATA SEQUENCE XGRLPVKWMA PEALFDRVYT HQSDVWSFGV LMWEIFTLGG SPYPGIPVEE DATA SEQUENCE LFKLLKEGHR MDKPANCTNE LYMMMRDCWH AVPSQRPTFK QLVEDLDRIL DATA SEQUENCE TLT 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 462 G HA2 0.000 nan 3.960 nan 0.000 0.244 462 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 462 G C 0.000 174.848 174.900 -0.087 0.000 0.946 462 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 463 V N 2.993 122.795 119.914 -0.188 0.000 2.282 463 V HA -0.226 3.895 4.120 0.002 0.000 0.249 463 V C 3.217 179.300 176.094 -0.019 0.000 1.057 463 V CA 3.290 65.459 62.300 -0.218 0.000 1.032 463 V CB -0.780 30.942 31.823 -0.169 0.000 0.645 463 V HN 0.687 nan 8.190 nan 0.000 0.447 464 S N 1.198 116.901 115.700 0.006 0.000 2.404 464 S HA -0.162 4.310 4.470 0.002 0.000 0.216 464 S C 1.451 176.100 174.600 0.081 0.000 1.039 464 S CA 1.248 59.471 58.200 0.037 0.000 1.062 464 S CB -0.936 62.276 63.200 0.020 0.000 1.046 464 S HN 0.768 nan 8.310 nan 0.000 0.415 465 E N 0.732 120.979 120.200 0.078 0.000 1.842 465 E HA 0.475 4.826 4.350 0.002 0.000 0.278 465 E C -0.645 176.055 176.600 0.167 0.000 1.171 465 E CA -0.625 55.827 56.400 0.087 0.000 1.127 465 E CB -1.169 28.565 29.700 0.057 0.000 1.100 465 E HN 0.629 nan 8.360 nan 0.000 0.456 466 Y N -0.336 119.960 120.300 -0.006 0.000 2.565 466 Y HA 0.441 4.993 4.550 0.002 0.000 0.330 466 Y C -1.384 174.511 175.900 -0.009 0.000 1.150 466 Y CA -1.041 57.055 58.100 -0.007 0.000 1.055 466 Y CB 1.627 40.083 38.460 -0.007 0.000 1.337 466 Y HN 0.306 nan 8.280 nan 0.000 0.457 467 E N 5.785 125.680 120.200 -0.509 0.000 2.263 467 E HA 0.310 4.661 4.350 0.002 0.000 0.268 467 E C -1.683 174.611 176.600 -0.512 0.000 0.884 467 E CA -1.101 55.097 56.400 -0.336 0.000 0.766 467 E CB 2.759 32.352 29.700 -0.179 0.000 1.196 467 E HN 0.509 nan 8.360 nan 0.000 0.416 468 L N 4.549 125.622 121.223 -0.249 0.000 2.462 468 L HA 0.160 4.501 4.340 0.002 0.000 0.272 468 L C -1.692 175.107 176.870 -0.119 0.000 1.166 468 L CA -0.839 53.909 54.840 -0.153 0.000 0.880 468 L CB -0.514 41.549 42.059 0.006 0.000 1.142 468 L HN 0.326 nan 8.230 nan 0.000 0.473 469 P HA 0.220 nan 4.420 nan 0.000 0.272 469 P C -0.481 176.810 177.300 -0.016 0.000 1.230 469 P CA -0.416 62.647 63.100 -0.061 0.000 0.788 469 P CB 0.465 32.135 31.700 -0.051 0.000 0.949 470 E N 0.598 120.795 120.200 -0.006 0.000 2.331 470 E HA 0.220 4.572 4.350 0.002 0.000 0.272 470 E C -0.386 176.239 176.600 0.042 0.000 1.036 470 E CA -0.413 55.997 56.400 0.018 0.000 0.864 470 E CB 0.343 30.049 29.700 0.009 0.000 1.035 470 E HN 0.541 nan 8.360 nan 0.000 0.408 471 D N 2.516 122.960 120.400 0.073 0.000 2.517 471 D HA 0.295 4.936 4.640 0.002 0.000 0.263 471 D C -2.138 174.234 176.300 0.119 0.000 1.233 471 D CA -1.959 52.108 54.000 0.112 0.000 0.849 471 D CB 1.409 42.311 40.800 0.171 0.000 1.261 471 D HN 0.110 nan 8.370 nan 0.000 0.516 472 P HA -0.241 nan 4.420 nan 0.000 0.218 472 P C 1.370 178.689 177.300 0.031 0.000 1.154 472 P CA 1.347 64.473 63.100 0.044 0.000 0.872 472 P CB 0.336 32.046 31.700 0.016 0.000 0.790 473 K N -1.528 118.872 120.400 -0.001 0.000 2.044 473 K HA -0.191 4.130 4.320 0.002 0.000 0.210 473 K C 1.608 178.092 176.600 -0.192 0.000 1.049 473 K CA 1.857 58.059 56.287 -0.142 0.000 0.927 473 K CB -0.541 31.821 32.500 -0.230 0.000 0.713 473 K HN 0.207 nan 8.250 nan 0.000 0.443 474 W N 1.014 122.340 121.300 0.043 0.000 2.996 474 W HA 0.164 4.825 4.660 0.002 0.000 0.270 474 W C 0.294 176.869 176.519 0.095 0.000 1.280 474 W CA -0.788 56.592 57.345 0.057 0.000 1.549 474 W CB 0.308 29.791 29.460 0.039 0.000 1.079 474 W HN 0.071 nan 8.180 nan 0.000 0.629 475 E N 1.048 121.419 120.200 0.284 0.000 2.442 475 E HA 0.031 4.382 4.350 0.002 0.000 0.262 475 E C -1.155 175.609 176.600 0.273 0.000 1.004 475 E CA 0.309 56.847 56.400 0.229 0.000 0.928 475 E CB 0.157 29.936 29.700 0.132 0.000 0.937 475 E HN -0.044 nan 8.360 nan 0.000 0.446 476 F N 5.793 125.805 119.950 0.103 0.000 2.547 476 F HA 0.445 4.973 4.527 0.002 0.000 0.316 476 F C -2.274 173.571 175.800 0.075 0.000 1.121 476 F CA -2.620 55.432 58.000 0.087 0.000 0.911 476 F CB 1.734 40.797 39.000 0.105 0.000 1.179 476 F HN 0.361 nan 8.300 nan 0.000 0.443 477 P HA 0.106 nan 4.420 nan 0.000 0.262 477 P C 0.029 177.171 177.300 -0.264 0.000 1.199 477 P CA 0.142 63.006 63.100 -0.394 0.000 0.763 477 P CB 0.903 32.343 31.700 -0.433 0.000 0.790 478 R N 2.524 123.001 120.500 -0.038 0.000 2.096 478 R HA -0.124 4.217 4.340 0.002 0.000 0.235 478 R C 1.593 177.923 176.300 0.049 0.000 1.127 478 R CA 1.848 57.998 56.100 0.083 0.000 0.968 478 R CB -0.342 30.012 30.300 0.089 0.000 0.861 478 R HN 0.611 nan 8.270 nan 0.000 0.440 479 D N 0.634 121.023 120.400 -0.018 0.000 2.350 479 D HA -0.158 4.483 4.640 0.002 0.000 0.216 479 D C 0.756 177.046 176.300 -0.017 0.000 0.968 479 D CA 0.909 54.900 54.000 -0.014 0.000 0.894 479 D CB -0.042 40.738 40.800 -0.033 0.000 0.909 479 D HN 0.232 nan 8.370 nan 0.000 0.520 480 K N -0.142 120.226 120.400 -0.054 0.000 2.455 480 K HA 0.213 4.534 4.320 0.002 0.000 0.206 480 K C -0.234 176.481 176.600 0.192 0.000 1.027 480 K CA -0.418 55.868 56.287 -0.002 0.000 1.113 480 K CB 0.873 33.288 32.500 -0.141 0.000 0.850 480 K HN 0.034 nan 8.250 nan 0.000 0.503 481 L N 0.694 122.038 121.223 0.201 0.000 2.349 481 L HA 0.325 4.666 4.340 0.002 0.000 0.278 481 L C -1.119 175.810 176.870 0.099 0.000 0.996 481 L CA 0.007 54.986 54.840 0.232 0.000 0.825 481 L CB 2.031 44.279 42.059 0.315 0.000 1.243 481 L HN -0.124 nan 8.230 nan 0.000 0.412 482 T N 6.083 120.665 114.554 0.048 0.000 2.809 482 T HA 0.499 4.850 4.350 0.002 0.000 0.296 482 T C -0.010 174.667 174.700 -0.037 0.000 1.015 482 T CA -0.414 61.691 62.100 0.009 0.000 0.954 482 T CB 0.534 69.407 68.868 0.008 0.000 0.950 482 T HN 0.419 nan 8.240 nan 0.000 0.450 483 L N 2.695 123.882 121.223 -0.060 0.000 2.426 483 L HA 0.543 4.884 4.340 0.002 0.000 0.271 483 L C 1.229 178.055 176.870 -0.074 0.000 1.169 483 L CA -0.196 54.583 54.840 -0.102 0.000 0.836 483 L CB 0.305 42.286 42.059 -0.131 0.000 1.112 483 L HN 0.759 nan 8.230 nan 0.000 0.465 484 G N 2.321 111.069 108.800 -0.087 0.000 3.008 484 G HA2 0.436 4.397 3.960 0.002 0.000 0.181 484 G HA3 0.436 4.397 3.960 0.002 0.000 0.181 484 G C -0.861 174.002 174.900 -0.060 0.000 1.309 484 G CA -0.692 44.364 45.100 -0.072 0.000 1.009 484 G HN 0.481 nan 8.290 nan 0.000 0.584 485 K N 1.360 121.728 120.400 -0.053 0.000 2.098 485 K HA 0.350 4.671 4.320 0.002 0.000 0.261 485 K C -2.263 174.317 176.600 -0.033 0.000 0.987 485 K CA -1.440 54.825 56.287 -0.036 0.000 0.916 485 K CB 1.543 34.028 32.500 -0.025 0.000 1.039 485 K HN 0.243 nan 8.250 nan 0.000 0.455 486 P HA -0.036 nan 4.420 nan 0.000 0.267 486 P C -0.460 176.843 177.300 0.004 0.000 1.200 486 P CA 0.305 63.399 63.100 -0.008 0.000 0.772 486 P CB 0.555 32.254 31.700 -0.001 0.000 0.855 495 V N 4.011 123.929 119.914 0.008 0.000 2.444 495 V HA 0.657 4.778 4.120 0.002 0.000 0.294 495 V C -0.041 176.050 176.094 -0.005 0.000 1.022 495 V CA -0.550 61.753 62.300 0.005 0.000 0.850 495 V CB 1.505 33.339 31.823 0.018 0.000 0.992 495 V HN 0.567 nan 8.190 nan 0.000 0.426 496 V N 2.774 122.668 119.914 -0.034 0.000 2.815 496 V HA 0.694 4.815 4.120 0.002 0.000 0.314 496 V C -0.106 175.944 176.094 -0.073 0.000 1.064 496 V CA -0.952 61.316 62.300 -0.052 0.000 0.952 496 V CB 1.885 33.660 31.823 -0.080 0.000 1.020 496 V HN 0.903 nan 8.190 nan 0.000 0.439 497 M N 3.216 122.760 119.600 -0.094 0.000 2.241 497 M HA 0.715 5.196 4.480 0.002 0.000 0.335 497 M C -0.139 176.068 176.300 -0.156 0.000 1.122 497 M CA 0.397 55.596 55.300 -0.169 0.000 1.164 497 M CB 1.064 33.522 32.600 -0.238 0.000 1.459 497 M HN 1.323 nan 8.290 nan 0.000 0.461 498 A N 3.243 125.961 122.820 -0.170 0.000 2.601 498 A HA 0.548 4.869 4.320 0.002 0.000 0.291 498 A C -1.684 175.832 177.584 -0.113 0.000 1.075 498 A CA -0.815 51.145 52.037 -0.129 0.000 0.671 498 A CB 1.491 20.414 19.000 -0.129 0.000 1.277 498 A HN 0.779 nan 8.150 nan 0.000 0.417 499 E N 0.278 120.437 120.200 -0.068 0.000 2.145 499 E HA 0.560 4.911 4.350 0.002 0.000 0.270 499 E C -0.712 175.894 176.600 0.010 0.000 0.906 499 E CA -0.561 55.816 56.400 -0.039 0.000 0.761 499 E CB 2.010 31.695 29.700 -0.024 0.000 1.116 499 E HN 0.831 nan 8.360 nan 0.000 0.408 500 A N 3.450 126.274 122.820 0.005 0.000 2.285 500 A HA 0.399 4.720 4.320 0.002 0.000 0.310 500 A C -0.311 177.361 177.584 0.148 0.000 1.266 500 A CA -0.634 51.448 52.037 0.075 0.000 0.832 500 A CB 0.702 19.577 19.000 -0.207 0.000 1.163 500 A HN 0.372 nan 8.150 nan 0.000 0.499 501 V N 2.601 122.663 119.914 0.248 0.000 2.427 501 V HA 0.515 4.636 4.120 0.002 0.000 0.268 501 V C 1.421 177.666 176.094 0.252 0.000 1.046 501 V CA 1.101 63.509 62.300 0.180 0.000 0.970 501 V CB 0.339 32.229 31.823 0.111 0.000 1.001 501 V HN 1.829 nan 8.190 nan 0.000 0.476 502 G N 4.578 113.484 108.800 0.176 0.000 2.143 502 G HA2 -0.285 3.676 3.960 0.002 0.000 0.249 502 G HA3 -0.285 3.676 3.960 0.002 0.000 0.249 502 G C 0.701 175.761 174.900 0.266 0.000 0.981 502 G CA 0.391 45.599 45.100 0.179 0.000 0.665 502 G HN 0.760 nan 8.290 nan 0.000 0.528 503 I N 1.092 121.800 120.570 0.230 0.000 2.315 503 I HA -0.010 4.161 4.170 0.002 0.000 0.251 503 I C 1.071 177.225 176.117 0.062 0.000 1.125 503 I CA 1.676 63.006 61.300 0.050 0.000 1.392 503 I CB 0.099 37.931 38.000 -0.281 0.000 1.065 503 I HN 0.252 nan 8.210 nan 0.000 0.424 504 D N 0.682 121.114 120.400 0.053 0.000 2.428 504 D HA 0.056 4.697 4.640 0.002 0.000 0.221 504 D C 0.851 177.176 176.300 0.043 0.000 1.123 504 D CA -0.128 53.891 54.000 0.030 0.000 0.869 504 D CB 0.657 41.467 40.800 0.016 0.000 1.032 504 D HN 0.222 nan 8.370 nan 0.000 0.506 505 K N 1.864 122.287 120.400 0.038 0.000 2.520 505 K HA -0.113 4.208 4.320 0.002 0.000 0.197 505 K C 0.289 176.898 176.600 0.015 0.000 1.043 505 K CA 0.694 57.000 56.287 0.031 0.000 0.944 505 K CB 0.442 32.949 32.500 0.012 0.000 0.770 505 K HN 0.379 nan 8.250 nan 0.000 0.480 506 D N 0.277 120.682 120.400 0.010 0.000 2.360 506 D HA 0.027 4.668 4.640 0.002 0.000 0.210 506 D C 0.131 176.436 176.300 0.009 0.000 1.047 506 D CA 0.618 54.620 54.000 0.004 0.000 0.854 506 D CB 0.509 41.308 40.800 -0.003 0.000 0.936 506 D HN 0.064 nan 8.370 nan 0.000 0.514 507 K N 0.321 120.731 120.400 0.017 0.000 3.309 507 K HA 0.187 4.508 4.320 0.002 0.000 0.187 507 K C -2.097 174.520 176.600 0.029 0.000 1.085 507 K CA -1.191 55.107 56.287 0.019 0.000 0.867 507 K CB 2.056 34.567 32.500 0.017 0.000 0.846 507 K HN -0.219 nan 8.250 nan 0.000 0.522 508 P HA -0.319 nan 4.420 nan 0.000 0.219 508 P C 1.156 178.478 177.300 0.036 0.000 1.151 508 P CA 1.788 64.908 63.100 0.035 0.000 0.850 508 P CB 0.267 31.979 31.700 0.020 0.000 0.784 509 K N -0.319 120.097 120.400 0.027 0.000 2.404 509 K HA 0.035 4.356 4.320 0.002 0.000 0.194 509 K C 0.839 177.456 176.600 0.028 0.000 1.023 509 K CA 0.244 56.546 56.287 0.025 0.000 1.094 509 K CB -0.633 31.876 32.500 0.015 0.000 0.841 509 K HN 0.289 nan 8.250 nan 0.000 0.523 510 E N 0.997 121.216 120.200 0.032 0.000 2.259 510 E HA 0.443 4.794 4.350 0.002 0.000 0.281 510 E C -0.823 175.801 176.600 0.039 0.000 1.037 510 E CA -0.383 56.035 56.400 0.030 0.000 0.854 510 E CB 1.103 30.818 29.700 0.024 0.000 1.051 510 E HN 0.373 nan 8.360 nan 0.000 0.409 511 A N 4.780 127.618 122.820 0.030 0.000 2.269 511 A HA 0.335 4.656 4.320 0.002 0.000 0.302 511 A C -0.599 176.994 177.584 0.014 0.000 1.266 511 A CA -0.598 51.457 52.037 0.031 0.000 0.894 511 A CB 0.990 20.003 19.000 0.022 0.000 1.147 511 A HN 0.440 nan 8.150 nan 0.000 0.537 512 V N 3.476 123.395 119.914 0.008 0.000 2.555 512 V HA 0.555 4.676 4.120 0.002 0.000 0.302 512 V C 0.256 176.332 176.094 -0.030 0.000 1.038 512 V CA -0.281 62.015 62.300 -0.007 0.000 0.887 512 V CB 1.814 33.634 31.823 -0.004 0.000 0.991 512 V HN 0.858 nan 8.190 nan 0.000 0.434 513 T N 7.013 121.545 114.554 -0.036 0.000 2.817 513 T HA 0.457 4.808 4.350 0.002 0.000 0.295 513 T C -0.044 174.621 174.700 -0.058 0.000 0.958 513 T CA 0.536 62.581 62.100 -0.093 0.000 1.157 513 T CB 0.490 69.273 68.868 -0.141 0.000 0.898 513 T HN 1.175 nan 8.240 nan 0.000 0.536 514 V N 0.393 120.250 119.914 -0.094 0.000 3.156 514 V HA 1.034 5.155 4.120 0.002 0.000 0.310 514 V C -0.628 175.441 176.094 -0.042 0.000 1.234 514 V CA -1.588 60.696 62.300 -0.026 0.000 1.065 514 V CB 1.721 33.502 31.823 -0.069 0.000 1.088 514 V HN 0.911 nan 8.190 nan 0.000 0.451 515 A N 0.535 123.374 122.820 0.031 0.000 2.350 515 A HA 0.901 5.222 4.320 0.002 0.000 0.324 515 A C -0.826 176.747 177.584 -0.019 0.000 1.118 515 A CA -0.706 51.350 52.037 0.031 0.000 0.783 515 A CB 1.688 20.763 19.000 0.126 0.000 1.236 515 A HN 1.446 nan 8.150 nan 0.000 0.457 516 V N 2.202 122.087 119.914 -0.050 0.000 2.444 516 V HA 0.405 4.526 4.120 0.002 0.000 0.294 516 V C -0.031 176.041 176.094 -0.035 0.000 1.022 516 V CA -0.662 61.594 62.300 -0.072 0.000 0.850 516 V CB 1.551 33.257 31.823 -0.196 0.000 0.992 516 V HN 0.934 nan 8.190 nan 0.000 0.426 517 K N 6.237 126.644 120.400 0.010 0.000 2.183 517 K HA 0.843 5.164 4.320 0.002 0.000 0.274 517 K C -0.489 176.163 176.600 0.086 0.000 1.009 517 K CA -0.465 55.842 56.287 0.034 0.000 0.888 517 K CB 1.065 33.584 32.500 0.032 0.000 1.078 517 K HN 0.842 nan 8.250 nan 0.000 0.459 518 M N 2.165 121.820 119.600 0.092 0.000 2.755 518 M HA 0.418 4.899 4.480 0.002 0.000 0.273 518 M C -1.443 174.915 176.300 0.097 0.000 1.278 518 M CA -1.154 54.243 55.300 0.162 0.000 0.819 518 M CB 1.112 33.876 32.600 0.274 0.000 1.694 518 M HN 0.285 nan 8.290 nan 0.000 0.460 519 L N 1.380 122.659 121.223 0.093 0.000 2.456 519 L HA 0.499 4.840 4.340 0.002 0.000 0.257 519 L C -0.064 176.839 176.870 0.055 0.000 1.162 519 L CA -0.600 54.272 54.840 0.054 0.000 0.808 519 L CB 0.933 43.014 42.059 0.036 0.000 1.136 519 L HN 0.698 nan 8.230 nan 0.000 0.466 520 K N 0.140 120.561 120.400 0.035 0.000 2.168 520 K HA 0.160 4.481 4.320 0.002 0.000 0.239 520 K C 0.335 176.951 176.600 0.027 0.000 0.999 520 K CA -0.869 55.437 56.287 0.032 0.000 0.900 520 K CB 1.000 33.513 32.500 0.022 0.000 1.111 520 K HN 0.399 nan 8.250 nan 0.000 0.452 521 D N 1.675 122.090 120.400 0.025 0.000 2.158 521 D HA -0.171 4.470 4.640 0.002 0.000 0.197 521 D C 0.669 176.978 176.300 0.015 0.000 0.995 521 D CA 1.533 55.546 54.000 0.021 0.000 0.846 521 D CB -0.001 40.810 40.800 0.019 0.000 0.941 521 D HN 0.597 nan 8.370 nan 0.000 0.456 522 D N -0.334 120.074 120.400 0.013 0.000 2.460 522 D HA 0.198 4.839 4.640 0.002 0.000 0.229 522 D C 0.224 176.528 176.300 0.007 0.000 1.170 522 D CA -0.278 53.728 54.000 0.009 0.000 0.827 522 D CB -0.576 40.229 40.800 0.008 0.000 0.973 522 D HN -0.009 nan 8.370 nan 0.000 0.496 523 A N 0.745 123.570 122.820 0.008 0.000 2.507 523 A HA 0.435 4.756 4.320 0.002 0.000 0.235 523 A C 0.947 178.531 177.584 -0.001 0.000 1.070 523 A CA 0.222 52.261 52.037 0.004 0.000 0.768 523 A CB 0.045 19.049 19.000 0.007 0.000 1.011 523 A HN 0.423 nan 8.150 nan 0.000 0.502 524 T N -1.081 113.470 114.554 -0.006 0.000 2.937 524 T HA 0.465 4.816 4.350 0.002 0.000 0.283 524 T C 0.714 175.402 174.700 -0.019 0.000 1.012 524 T CA -0.003 62.091 62.100 -0.010 0.000 0.997 524 T CB 0.974 69.835 68.868 -0.011 0.000 1.136 524 T HN 0.628 nan 8.240 nan 0.000 0.551 525 E N -0.033 120.153 120.200 -0.024 0.000 2.077 525 E HA -0.117 4.234 4.350 0.002 0.000 0.193 525 E C 1.908 178.477 176.600 -0.052 0.000 0.989 525 E CA 0.923 57.299 56.400 -0.039 0.000 0.800 525 E CB -0.110 29.566 29.700 -0.039 0.000 0.746 525 E HN 0.548 nan 8.360 nan 0.000 0.452 526 K N 1.222 121.597 120.400 -0.042 0.000 2.103 526 K HA -0.167 4.154 4.320 0.002 0.000 0.207 526 K C 1.414 177.989 176.600 -0.043 0.000 1.048 526 K CA 1.493 57.753 56.287 -0.044 0.000 0.930 526 K CB -0.136 32.346 32.500 -0.030 0.000 0.716 526 K HN 0.055 nan 8.250 nan 0.000 0.444 527 D N 0.004 120.384 120.400 -0.032 0.000 2.117 527 D HA -0.167 4.474 4.640 0.002 0.000 0.197 527 D C 1.781 178.063 176.300 -0.031 0.000 0.987 527 D CA 0.902 54.886 54.000 -0.026 0.000 0.829 527 D CB -0.178 40.614 40.800 -0.014 0.000 0.961 527 D HN 0.135 nan 8.370 nan 0.000 0.460 528 L N 1.271 122.471 121.223 -0.039 0.000 2.027 528 L HA -0.159 4.182 4.340 0.002 0.000 0.206 528 L C 2.392 179.217 176.870 -0.075 0.000 1.074 528 L CA 1.916 56.728 54.840 -0.046 0.000 0.745 528 L CB -0.932 41.097 42.059 -0.049 0.000 0.898 528 L HN 0.034 nan 8.230 nan 0.000 0.433 529 S N -1.580 114.054 115.700 -0.110 0.000 2.382 529 S HA -0.185 4.286 4.470 0.002 0.000 0.228 529 S C 1.762 176.309 174.600 -0.088 0.000 1.027 529 S CA 1.152 59.268 58.200 -0.139 0.000 0.991 529 S CB -0.803 62.304 63.200 -0.155 0.000 0.823 529 S HN 0.486 nan 8.310 nan 0.000 0.469 530 D N 1.436 121.796 120.400 -0.066 0.000 2.117 530 D HA -0.014 4.627 4.640 0.002 0.000 0.197 530 D C 1.851 178.123 176.300 -0.047 0.000 0.987 530 D CA 0.826 54.793 54.000 -0.055 0.000 0.829 530 D CB -0.512 40.260 40.800 -0.046 0.000 0.961 530 D HN 0.359 nan 8.370 nan 0.000 0.460 531 L N 0.368 121.569 121.223 -0.036 0.000 2.093 531 L HA -0.109 4.232 4.340 0.002 0.000 0.208 531 L C 2.167 179.021 176.870 -0.026 0.000 1.085 531 L CA 1.199 56.026 54.840 -0.021 0.000 0.755 531 L CB -0.407 41.649 42.059 -0.004 0.000 0.904 531 L HN -0.123 nan 8.230 nan 0.000 0.435 532 V N -0.328 119.568 119.914 -0.031 0.000 2.261 532 V HA -0.285 3.836 4.120 0.002 0.000 0.246 532 V C 2.790 178.860 176.094 -0.039 0.000 1.047 532 V CA 1.899 64.187 62.300 -0.020 0.000 1.015 532 V CB -1.044 30.773 31.823 -0.011 0.000 0.642 532 V HN 0.753 nan 8.190 nan 0.000 0.446 533 S N -0.328 115.341 115.700 -0.052 0.000 2.382 533 S HA -0.276 4.195 4.470 0.002 0.000 0.228 533 S C 1.948 176.504 174.600 -0.073 0.000 1.027 533 S CA 1.798 59.961 58.200 -0.063 0.000 0.991 533 S CB -0.478 62.680 63.200 -0.070 0.000 0.823 533 S HN 0.721 nan 8.310 nan 0.000 0.469 534 E N 0.822 120.987 120.200 -0.059 0.000 2.058 534 E HA -0.206 4.145 4.350 0.002 0.000 0.194 534 E C 2.166 178.719 176.600 -0.080 0.000 0.997 534 E CA 1.411 57.786 56.400 -0.042 0.000 0.801 534 E CB -0.294 29.396 29.700 -0.017 0.000 0.746 534 E HN 0.693 nan 8.360 nan 0.000 0.450 535 M N 0.507 120.052 119.600 -0.092 0.000 2.086 535 M HA -0.189 4.292 4.480 0.002 0.000 0.261 535 M C 1.836 178.006 176.300 -0.218 0.000 1.067 535 M CA 1.624 56.831 55.300 -0.155 0.000 1.116 535 M CB -0.033 32.496 32.600 -0.119 0.000 1.348 535 M HN 0.014 nan 8.290 nan 0.000 0.407 536 E N 0.251 120.358 120.200 -0.155 0.000 2.110 536 E HA -0.189 4.162 4.350 0.002 0.000 0.193 536 E C 1.981 178.481 176.600 -0.167 0.000 0.988 536 E CA 1.232 57.543 56.400 -0.150 0.000 0.804 536 E CB -0.393 29.258 29.700 -0.082 0.000 0.745 536 E HN 0.532 nan 8.360 nan 0.000 0.458 537 M N -0.242 119.262 119.600 -0.160 0.000 2.159 537 M HA -0.056 4.425 4.480 0.002 0.000 0.263 537 M C 2.269 178.403 176.300 -0.277 0.000 1.063 537 M CA 1.273 56.466 55.300 -0.178 0.000 1.110 537 M CB -0.753 31.765 32.600 -0.136 0.000 1.374 537 M HN 0.131 nan 8.290 nan 0.000 0.411 538 M N -0.773 118.621 119.600 -0.343 0.000 2.229 538 M HA -0.193 4.288 4.480 0.002 0.000 0.264 538 M C 1.972 178.051 176.300 -0.368 0.000 1.063 538 M CA 1.345 56.385 55.300 -0.434 0.000 1.114 538 M CB -0.342 32.013 32.600 -0.408 0.000 1.387 538 M HN 0.171 nan 8.290 nan 0.000 0.420 539 K N 0.255 120.414 120.400 -0.401 0.000 2.057 539 K HA -0.104 4.217 4.320 0.002 0.000 0.206 539 K C 1.987 178.549 176.600 -0.063 0.000 1.050 539 K CA 1.313 57.390 56.287 -0.351 0.000 0.935 539 K CB -0.191 32.082 32.500 -0.378 0.000 0.715 539 K HN 0.337 nan 8.250 nan 0.000 0.439 540 M N 0.830 120.374 119.600 -0.092 0.000 2.319 540 M HA -0.059 4.422 4.480 0.002 0.000 0.265 540 M C 1.691 177.971 176.300 -0.033 0.000 1.068 540 M CA 1.327 56.604 55.300 -0.038 0.000 1.118 540 M CB 0.130 32.696 32.600 -0.058 0.000 1.395 540 M HN 0.096 nan 8.290 nan 0.000 0.435 541 I N 0.558 121.080 120.570 -0.080 0.000 2.353 541 I HA 0.024 4.195 4.170 0.002 0.000 0.248 541 I C 1.124 177.317 176.117 0.126 0.000 1.119 541 I CA 0.719 61.993 61.300 -0.044 0.000 1.417 541 I CB -0.680 37.219 38.000 -0.168 0.000 1.078 541 I HN 0.525 nan 8.210 nan 0.000 0.421 542 G N 1.795 110.671 108.800 0.127 0.000 2.716 542 G HA2 -0.211 3.750 3.960 0.002 0.000 0.686 542 G HA3 -0.211 3.750 3.960 0.002 0.000 0.686 542 G C -0.302 174.709 174.900 0.185 0.000 1.337 542 G CA -0.771 44.458 45.100 0.214 0.000 0.829 542 G HN 0.180 nan 8.290 nan 0.000 0.599 543 K N 0.466 120.920 120.400 0.091 0.000 2.397 543 K HA 0.340 4.662 4.320 0.002 0.000 0.265 543 K C 0.252 176.718 176.600 -0.223 0.000 0.982 543 K CA 0.282 56.556 56.287 -0.023 0.000 0.931 543 K CB 0.281 32.765 32.500 -0.025 0.000 0.943 543 K HN 0.812 nan 8.250 nan 0.000 0.501 544 H N 1.354 120.236 119.070 -0.315 0.000 3.120 544 H HA -0.026 4.531 4.556 0.002 0.000 0.314 544 H C -0.091 175.112 175.328 -0.209 0.000 1.151 544 H CA -0.474 55.317 56.048 -0.429 0.000 1.404 544 H CB 1.075 30.378 29.762 -0.765 0.000 2.031 544 H HN 0.611 nan 8.280 nan 0.000 0.513 545 K N 3.208 123.351 120.400 -0.428 0.000 2.160 545 K HA -0.131 4.190 4.320 0.002 0.000 0.206 545 K C -0.288 176.338 176.600 0.042 0.000 1.047 545 K CA 1.791 57.975 56.287 -0.172 0.000 0.930 545 K CB 0.047 32.398 32.500 -0.249 0.000 0.720 545 K HN 0.540 nan 8.250 nan 0.000 0.450 546 N N 0.129 119.015 118.700 0.312 0.000 2.380 546 N HA 0.280 5.021 4.740 0.002 0.000 0.255 546 N C -0.985 174.596 175.510 0.119 0.000 1.158 546 N CA -0.104 53.043 53.050 0.162 0.000 0.878 546 N CB 0.700 39.257 38.487 0.117 0.000 1.138 546 N HN 0.052 nan 8.380 nan 0.000 0.509 547 I N 0.479 121.131 120.570 0.137 0.000 2.607 547 I HA 0.269 4.440 4.170 0.002 0.000 0.290 547 I C -0.529 175.663 176.117 0.125 0.000 1.129 547 I CA -0.969 60.426 61.300 0.159 0.000 1.042 547 I CB 2.171 40.275 38.000 0.172 0.000 1.242 547 I HN -0.079 nan 8.210 nan 0.000 0.421 548 I N 4.953 125.622 120.570 0.166 0.000 2.752 548 I HA -0.086 4.085 4.170 0.002 0.000 0.289 548 I C 0.616 176.778 176.117 0.075 0.000 1.197 548 I CA 0.794 62.161 61.300 0.111 0.000 1.432 548 I CB -0.176 37.908 38.000 0.140 0.000 1.359 548 I HN 0.682 nan 8.210 nan 0.000 0.571 549 N N 5.622 124.347 118.700 0.042 0.000 2.472 549 N HA 0.166 4.907 4.740 0.002 0.000 0.277 549 N C -0.715 174.811 175.510 0.027 0.000 1.081 549 N CA -0.742 52.327 53.050 0.033 0.000 0.973 549 N CB 1.026 39.535 38.487 0.037 0.000 1.105 549 N HN 0.369 nan 8.380 nan 0.000 0.470 550 L N 4.846 126.074 121.223 0.008 0.000 2.290 550 L HA 0.249 4.590 4.340 0.002 0.000 0.284 550 L C 0.198 177.158 176.870 0.150 0.000 1.078 550 L CA 0.129 54.946 54.840 -0.038 0.000 0.815 550 L CB 0.963 42.845 42.059 -0.295 0.000 1.162 550 L HN 0.655 nan 8.230 nan 0.000 0.435 551 L N 4.687 125.982 121.223 0.120 0.000 2.470 551 L HA 0.576 4.917 4.340 0.002 0.000 0.219 551 L C 0.977 177.985 176.870 0.231 0.000 1.071 551 L CA 0.410 55.345 54.840 0.159 0.000 0.850 551 L CB -0.036 42.021 42.059 -0.004 0.000 1.040 551 L HN 0.846 nan 8.230 nan 0.000 0.475 552 G N -0.572 108.341 108.800 0.188 0.000 2.321 552 G HA2 0.627 4.588 3.960 0.002 0.000 0.296 552 G HA3 0.627 4.588 3.960 0.002 0.000 0.296 552 G C -2.211 172.791 174.900 0.169 0.000 1.287 552 G CA 0.081 45.342 45.100 0.267 0.000 0.846 552 G HN 0.104 nan 8.290 nan 0.000 0.508 553 A N -1.714 121.252 122.820 0.243 0.000 2.604 553 A HA 0.623 4.944 4.320 0.002 0.000 0.295 553 A C -1.066 176.665 177.584 0.245 0.000 1.067 553 A CA -0.209 51.948 52.037 0.199 0.000 0.683 553 A CB 1.067 20.137 19.000 0.116 0.000 1.281 553 A HN 1.708 nan 8.150 nan 0.000 0.407 554 C N 2.368 121.803 119.300 0.225 0.000 2.250 554 C HA 0.559 5.020 4.460 0.002 0.000 0.319 554 C C 1.675 176.693 174.990 0.046 0.000 1.124 554 C CA 0.295 59.412 59.018 0.165 0.000 1.527 554 C CB -0.653 27.223 27.740 0.226 0.000 2.001 554 C HN 0.988 nan 8.230 nan 0.000 0.435 555 T N -1.417 113.165 114.554 0.046 0.000 3.000 555 T HA 0.080 4.431 4.350 0.002 0.000 0.248 555 T C 0.500 175.194 174.700 -0.010 0.000 1.034 555 T CA 0.355 62.464 62.100 0.014 0.000 1.060 555 T CB 0.155 69.046 68.868 0.038 0.000 0.983 555 T HN 0.540 nan 8.240 nan 0.000 0.482 556 Q N 2.188 121.986 119.800 -0.004 0.000 2.243 556 Q HA 0.267 4.608 4.340 0.002 0.000 0.252 556 Q C -0.534 175.448 176.000 -0.031 0.000 0.909 556 Q CA -0.091 55.702 55.803 -0.015 0.000 0.922 556 Q CB 0.708 29.443 28.738 -0.005 0.000 1.215 556 Q HN 0.413 nan 8.270 nan 0.000 0.427 557 D N 1.533 121.913 120.400 -0.034 0.000 2.904 557 D HA -0.160 4.481 4.640 0.002 0.000 0.231 557 D C 0.313 176.580 176.300 -0.055 0.000 1.185 557 D CA 1.667 55.645 54.000 -0.036 0.000 0.783 557 D CB -0.873 39.911 40.800 -0.026 0.000 0.961 557 D HN 0.887 nan 8.370 nan 0.000 0.409 558 G N 0.139 108.893 108.800 -0.076 0.000 2.369 558 G HA2 0.249 4.210 3.960 0.002 0.000 0.293 558 G HA3 0.249 4.210 3.960 0.002 0.000 0.293 558 G C -2.901 171.887 174.900 -0.187 0.000 1.301 558 G CA -0.707 44.322 45.100 -0.119 0.000 0.913 558 G HN 0.125 nan 8.290 nan 0.000 0.540 559 P HA 0.400 nan 4.420 nan 0.000 0.269 559 P C -0.278 176.727 177.300 -0.492 0.000 1.209 559 P CA -0.329 62.566 63.100 -0.341 0.000 0.776 559 P CB 1.176 32.678 31.700 -0.330 0.000 0.876 560 L N 4.039 125.121 121.223 -0.235 0.000 2.361 560 L HA 0.208 4.549 4.340 0.002 0.000 0.278 560 L C -1.054 175.814 176.870 -0.004 0.000 1.113 560 L CA -0.006 54.763 54.840 -0.118 0.000 0.849 560 L CB -0.881 41.170 42.059 -0.014 0.000 1.155 560 L HN 0.166 nan 8.230 nan 0.000 0.452 561 Y N 4.711 125.035 120.300 0.040 0.000 2.326 561 Y HA 0.455 5.006 4.550 0.002 0.000 0.331 561 Y C -0.238 175.679 175.900 0.028 0.000 0.962 561 Y CA -1.254 56.868 58.100 0.037 0.000 1.167 561 Y CB 1.721 40.215 38.460 0.057 0.000 1.148 561 Y HN 0.261 nan 8.280 nan 0.000 0.463 562 V N 6.152 126.165 119.914 0.166 0.000 2.318 562 V HA 0.332 4.453 4.120 0.002 0.000 0.271 562 V C 0.199 176.316 176.094 0.038 0.000 1.030 562 V CA -0.635 61.705 62.300 0.066 0.000 0.844 562 V CB 0.410 32.246 31.823 0.022 0.000 1.015 562 V HN 0.547 nan 8.190 nan 0.000 0.460 563 I N 6.576 127.159 120.570 0.022 0.000 2.342 563 I HA 0.542 4.713 4.170 0.002 0.000 0.291 563 I C 0.031 176.135 176.117 -0.023 0.000 1.010 563 I CA -0.320 60.966 61.300 -0.022 0.000 1.308 563 I CB 1.374 39.324 38.000 -0.084 0.000 1.400 563 I HN 0.528 nan 8.210 nan 0.000 0.488 564 V N 1.887 121.795 119.914 -0.011 0.000 3.130 564 V HA 0.488 4.609 4.120 0.002 0.000 0.310 564 V C -0.226 175.886 176.094 0.030 0.000 1.158 564 V CA -1.030 61.276 62.300 0.009 0.000 1.029 564 V CB 1.779 33.615 31.823 0.021 0.000 1.057 564 V HN 0.759 nan 8.190 nan 0.000 0.436 565 E N 0.881 121.103 120.200 0.036 0.000 2.502 565 E HA 0.005 4.356 4.350 0.002 0.000 0.261 565 E C -1.503 175.147 176.600 0.084 0.000 0.974 565 E CA 0.092 56.521 56.400 0.049 0.000 0.936 565 E CB 0.341 30.057 29.700 0.026 0.000 0.926 565 E HN 0.742 nan 8.360 nan 0.000 0.459 566 Y N 2.940 123.226 120.300 -0.023 0.000 2.350 566 Y HA 0.392 4.943 4.550 0.002 0.000 0.340 566 Y C -0.636 175.252 175.900 -0.020 0.000 1.006 566 Y CA -0.938 57.148 58.100 -0.023 0.000 1.166 566 Y CB 0.951 39.395 38.460 -0.026 0.000 1.168 566 Y HN 0.431 nan 8.280 nan 0.000 0.502 567 A N 4.648 127.068 122.820 -0.667 0.000 2.322 567 A HA 0.364 4.685 4.320 0.002 0.000 0.327 567 A C 0.966 177.991 177.584 -0.931 0.000 1.394 567 A CA 0.015 51.698 52.037 -0.591 0.000 0.921 567 A CB -0.251 18.568 19.000 -0.303 0.000 1.153 567 A HN 0.996 nan 8.150 nan 0.000 0.523 568 S N 2.235 117.405 115.700 -0.882 0.000 2.500 568 S HA -0.095 4.376 4.470 0.002 0.000 0.239 568 S C 1.073 175.558 174.600 -0.192 0.000 0.989 568 S CA 1.151 59.030 58.200 -0.535 0.000 0.951 568 S CB -0.105 63.031 63.200 -0.107 0.000 0.759 568 S HN 0.563 nan 8.310 nan 0.000 0.523 569 K N 1.326 121.619 120.400 -0.178 0.000 2.374 569 K HA 0.337 4.658 4.320 0.002 0.000 0.196 569 K C 1.323 177.910 176.600 -0.021 0.000 1.023 569 K CA 0.542 56.803 56.287 -0.044 0.000 1.103 569 K CB -0.094 32.392 32.500 -0.024 0.000 0.848 569 K HN 0.554 nan 8.250 nan 0.000 0.528 570 G N 2.626 111.373 108.800 -0.088 0.000 2.681 570 G HA2 -0.296 3.665 3.960 0.002 0.000 0.220 570 G HA3 -0.296 3.665 3.960 0.002 0.000 0.220 570 G C -0.502 174.366 174.900 -0.053 0.000 1.353 570 G CA -0.302 44.773 45.100 -0.042 0.000 0.872 570 G HN 0.475 nan 8.290 nan 0.000 0.557 571 N N -0.465 118.223 118.700 -0.020 0.000 2.513 571 N HA 0.462 5.203 4.740 0.002 0.000 0.274 571 N C 1.335 176.848 175.510 0.005 0.000 1.189 571 N CA -0.048 52.984 53.050 -0.030 0.000 0.975 571 N CB 1.174 39.646 38.487 -0.024 0.000 1.157 571 N HN 0.918 nan 8.380 nan 0.000 0.465 572 L N 1.028 122.236 121.223 -0.024 0.000 2.043 572 L HA -0.147 4.194 4.340 0.002 0.000 0.212 572 L C 2.484 179.406 176.870 0.087 0.000 1.075 572 L CA 1.746 56.596 54.840 0.018 0.000 0.752 572 L CB -0.808 41.229 42.059 -0.036 0.000 0.891 572 L HN 0.838 nan 8.230 nan 0.000 0.432 573 R N -0.325 120.210 120.500 0.057 0.000 2.094 573 R HA -0.215 4.126 4.340 0.002 0.000 0.239 573 R C 2.133 178.472 176.300 0.065 0.000 1.137 573 R CA 2.231 58.371 56.100 0.067 0.000 0.943 573 R CB -0.339 30.003 30.300 0.071 0.000 0.850 573 R HN 0.551 nan 8.270 nan 0.000 0.433 574 E N -0.836 119.403 120.200 0.065 0.000 2.150 574 E HA -0.227 4.124 4.350 0.002 0.000 0.193 574 E C 1.787 178.427 176.600 0.066 0.000 0.985 574 E CA 1.227 57.659 56.400 0.054 0.000 0.814 574 E CB -0.259 29.470 29.700 0.048 0.000 0.752 574 E HN 0.435 nan 8.360 nan 0.000 0.466 575 Y N 1.700 121.981 120.300 -0.032 0.000 2.114 575 Y HA -0.228 4.323 4.550 0.002 0.000 0.284 575 Y C 1.964 177.837 175.900 -0.046 0.000 1.143 575 Y CA 1.523 59.599 58.100 -0.040 0.000 1.135 575 Y CB -0.261 38.169 38.460 -0.051 0.000 0.980 575 Y HN -0.079 nan 8.280 nan 0.000 0.499 576 L N -0.087 121.155 121.223 0.031 0.000 2.046 576 L HA -0.238 4.103 4.340 0.002 0.000 0.208 576 L C 2.623 179.420 176.870 -0.122 0.000 1.077 576 L CA 1.670 56.457 54.840 -0.089 0.000 0.747 576 L CB -0.563 41.486 42.059 -0.016 0.000 0.896 576 L HN 0.185 nan 8.230 nan 0.000 0.432 577 R N -0.074 120.386 120.500 -0.065 0.000 2.092 577 R HA -0.099 4.242 4.340 0.002 0.000 0.231 577 R C 2.406 178.658 176.300 -0.080 0.000 1.119 577 R CA 1.234 57.301 56.100 -0.056 0.000 0.970 577 R CB -0.443 29.847 30.300 -0.017 0.000 0.864 577 R HN 0.340 nan 8.270 nan 0.000 0.440 578 A N 1.813 124.572 122.820 -0.102 0.000 2.067 578 A HA -0.113 4.208 4.320 0.002 0.000 0.219 578 A C 1.301 178.797 177.584 -0.147 0.000 1.158 578 A CA 1.010 52.981 52.037 -0.109 0.000 0.661 578 A CB -0.092 18.844 19.000 -0.106 0.000 0.801 578 A HN 0.203 nan 8.150 nan 0.000 0.452 579 R N -0.027 120.346 120.500 -0.211 0.000 2.865 579 R HA 0.322 4.663 4.340 0.002 0.000 0.370 579 R C -0.654 175.558 176.300 -0.147 0.000 1.168 579 R CA -0.349 55.632 56.100 -0.198 0.000 1.058 579 R CB -0.419 29.710 30.300 -0.285 0.000 1.419 579 R HN 0.326 nan 8.270 nan 0.000 0.580 580 R N 1.232 121.667 120.500 -0.109 0.000 2.560 580 R HA 0.355 4.696 4.340 0.002 0.000 0.270 580 R C -2.239 174.023 176.300 -0.063 0.000 1.074 580 R CA -1.531 54.520 56.100 -0.082 0.000 1.140 580 R CB 0.339 30.599 30.300 -0.066 0.000 1.073 580 R HN 0.075 nan 8.270 nan 0.000 0.527 581 P HA 0.182 nan 4.420 nan 0.000 0.276 581 P C -2.415 174.867 177.300 -0.030 0.000 1.244 581 P CA -1.333 61.746 63.100 -0.035 0.000 0.801 581 P CB 0.197 31.883 31.700 -0.025 0.000 1.006 582 P HA 0.278 nan 4.420 nan 0.000 0.267 582 P C 0.344 177.633 177.300 -0.018 0.000 1.209 582 P CA 1.032 64.119 63.100 -0.021 0.000 0.763 582 P CB -0.031 31.658 31.700 -0.018 0.000 0.816 590 I N -0.272 120.298 120.570 -0.000 0.000 4.761 590 I HA 0.734 4.905 4.170 0.002 0.000 0.247 590 I C 0.768 176.882 176.117 -0.004 0.000 0.760 590 I CA 0.457 61.758 61.300 0.001 0.000 2.578 590 I CB -0.764 37.239 38.000 0.006 0.000 1.478 590 I HN 0.516 nan 8.210 nan 0.000 0.507 591 N N 1.903 120.600 118.700 -0.006 0.000 2.524 591 N HA 0.546 5.287 4.740 0.002 0.000 0.283 591 N C -0.681 174.815 175.510 -0.023 0.000 1.142 591 N CA -0.348 52.696 53.050 -0.010 0.000 0.984 591 N CB 0.915 39.399 38.487 -0.005 0.000 1.155 591 N HN 0.692 nan 8.380 nan 0.000 0.467 592 R N 0.593 121.077 120.500 -0.027 0.000 2.711 592 R HA 0.606 4.947 4.340 0.002 0.000 0.284 592 R C -1.086 175.187 176.300 -0.045 0.000 0.968 592 R CA -1.057 55.019 56.100 -0.041 0.000 0.924 592 R CB 1.889 32.167 30.300 -0.035 0.000 1.162 592 R HN 0.374 nan 8.270 nan 0.000 0.465 593 V N 4.048 123.922 119.914 -0.066 0.000 2.320 593 V HA 0.152 4.273 4.120 0.002 0.000 0.257 593 V C -1.553 174.499 176.094 -0.070 0.000 0.996 593 V CA -1.082 61.179 62.300 -0.064 0.000 0.928 593 V CB 1.075 32.848 31.823 -0.083 0.000 1.169 593 V HN 0.725 nan 8.190 nan 0.000 0.475 594 P HA -0.214 nan 4.420 nan 0.000 0.217 594 P C 1.261 178.536 177.300 -0.041 0.000 1.148 594 P CA 1.399 64.471 63.100 -0.046 0.000 0.828 594 P CB 0.383 32.064 31.700 -0.032 0.000 0.783 595 E N 0.765 120.945 120.200 -0.034 0.000 2.515 595 E HA -0.140 4.211 4.350 0.002 0.000 0.201 595 E C 0.558 177.140 176.600 -0.030 0.000 1.071 595 E CA 0.823 57.208 56.400 -0.025 0.000 0.880 595 E CB -0.421 29.269 29.700 -0.016 0.000 0.828 595 E HN 0.395 nan 8.360 nan 0.000 0.540 596 E N 0.939 121.108 120.200 -0.051 0.000 2.995 596 E HA 0.076 4.427 4.350 0.002 0.000 0.203 596 E C -0.562 175.978 176.600 -0.101 0.000 0.980 596 E CA -0.289 56.073 56.400 -0.064 0.000 1.172 596 E CB 0.633 30.287 29.700 -0.078 0.000 1.088 596 E HN 0.200 nan 8.360 nan 0.000 0.463 597 Q N 1.549 121.303 119.800 -0.076 0.000 2.286 597 Q HA 0.001 4.342 4.340 0.002 0.000 0.290 597 Q C -0.081 175.878 176.000 -0.069 0.000 1.049 597 Q CA 0.123 55.878 55.803 -0.080 0.000 0.923 597 Q CB 0.545 29.253 28.738 -0.050 0.000 1.183 597 Q HN 0.051 nan 8.270 nan 0.000 0.383 598 M N 3.454 123.000 119.600 -0.089 0.000 2.238 598 M HA 0.071 4.552 4.480 0.002 0.000 0.350 598 M C 0.225 176.511 176.300 -0.024 0.000 1.321 598 M CA 0.433 55.692 55.300 -0.068 0.000 1.097 598 M CB 0.067 32.607 32.600 -0.100 0.000 1.713 598 M HN 0.727 nan 8.290 nan 0.000 0.455 599 T N -0.628 113.925 114.554 -0.002 0.000 2.943 599 T HA 0.379 4.730 4.350 0.002 0.000 0.284 599 T C 0.906 175.649 174.700 0.072 0.000 1.015 599 T CA -0.783 61.347 62.100 0.050 0.000 1.042 599 T CB 1.114 70.015 68.868 0.055 0.000 1.055 599 T HN 0.512 nan 8.240 nan 0.000 0.500 600 F N 1.546 121.510 119.950 0.025 0.000 2.120 600 F HA -0.072 4.456 4.527 0.001 0.000 0.300 600 F C 2.423 178.275 175.800 0.086 0.000 1.095 600 F CA 2.052 60.095 58.000 0.072 0.000 1.249 600 F CB -0.211 38.834 39.000 0.075 0.000 0.995 600 F HN 0.761 nan 8.300 nan 0.000 0.480 601 K N 0.040 120.459 120.400 0.033 0.000 2.097 601 K HA -0.191 4.131 4.320 0.002 0.000 0.206 601 K C 1.701 178.246 176.600 -0.091 0.000 1.049 601 K CA 1.871 58.135 56.287 -0.038 0.000 0.933 601 K CB -0.359 32.176 32.500 0.059 0.000 0.717 601 K HN 0.232 nan 8.250 nan 0.000 0.442 602 D N 1.191 121.550 120.400 -0.068 0.000 2.117 602 D HA -0.154 4.487 4.640 0.002 0.000 0.197 602 D C 2.043 178.267 176.300 -0.126 0.000 0.987 602 D CA 1.087 55.052 54.000 -0.058 0.000 0.829 602 D CB -0.149 40.637 40.800 -0.023 0.000 0.961 602 D HN 0.272 nan 8.370 nan 0.000 0.460 603 L N 0.456 121.531 121.223 -0.247 0.000 2.083 603 L HA -0.133 4.208 4.340 0.002 0.000 0.209 603 L C 2.564 179.228 176.870 -0.343 0.000 1.083 603 L CA 0.594 55.160 54.840 -0.456 0.000 0.752 603 L CB -0.481 41.099 42.059 -0.798 0.000 0.899 603 L HN -0.061 nan 8.230 nan 0.000 0.433 604 V N -1.009 118.773 119.914 -0.219 0.000 2.358 604 V HA -0.267 3.854 4.120 0.002 0.000 0.246 604 V C 2.711 178.836 176.094 0.052 0.000 1.047 604 V CA 1.963 64.252 62.300 -0.018 0.000 1.035 604 V CB -0.302 31.448 31.823 -0.120 0.000 0.658 604 V HN 0.431 nan 8.190 nan 0.000 0.452 605 S N -1.031 114.674 115.700 0.008 0.000 2.370 605 S HA -0.247 4.224 4.470 0.002 0.000 0.226 605 S C 2.081 176.751 174.600 0.116 0.000 1.033 605 S CA 2.147 60.396 58.200 0.082 0.000 1.011 605 S CB -0.526 62.695 63.200 0.035 0.000 0.852 605 S HN 0.684 nan 8.310 nan 0.000 0.457 606 C N 0.919 120.231 119.300 0.019 0.000 2.432 606 C HA -0.028 4.433 4.460 0.002 0.000 0.277 606 C C 2.885 177.900 174.990 0.041 0.000 1.249 606 C CA 1.377 60.391 59.018 -0.007 0.000 1.725 606 C CB -1.803 25.886 27.740 -0.085 0.000 2.028 606 C HN 0.640 nan 8.230 nan 0.000 0.477 607 T N -0.158 114.436 114.554 0.067 0.000 2.788 607 T HA -0.209 4.143 4.350 0.002 0.000 0.268 607 T C 1.559 176.449 174.700 0.317 0.000 1.044 607 T CA 1.877 64.085 62.100 0.181 0.000 1.139 607 T CB -0.444 68.593 68.868 0.283 0.000 0.867 607 T HN 0.678 nan 8.240 nan 0.000 0.454 608 Y N 1.935 122.325 120.300 0.151 0.000 2.133 608 Y HA -0.134 4.416 4.550 0.001 0.000 0.287 608 Y C 2.543 178.519 175.900 0.126 0.000 1.134 608 Y CA 1.304 59.487 58.100 0.138 0.000 1.133 608 Y CB -0.530 37.981 38.460 0.085 0.000 0.987 608 Y HN 0.198 nan 8.280 nan 0.000 0.502 609 Q N 0.051 119.855 119.800 0.007 0.000 2.152 609 Q HA -0.214 4.127 4.340 0.002 0.000 0.206 609 Q C 2.286 178.245 176.000 -0.069 0.000 0.985 609 Q CA 2.123 57.872 55.803 -0.090 0.000 0.863 609 Q CB -0.327 28.427 28.738 0.026 0.000 0.904 609 Q HN 0.527 nan 8.270 nan 0.000 0.422 610 L N -0.135 121.110 121.223 0.037 0.000 2.156 610 L HA -0.102 4.239 4.340 0.002 0.000 0.208 610 L C 2.467 179.441 176.870 0.172 0.000 1.095 610 L CA 0.603 55.507 54.840 0.107 0.000 0.770 610 L CB -0.501 41.641 42.059 0.138 0.000 0.914 610 L HN 0.199 nan 8.230 nan 0.000 0.439 611 A N 0.244 123.165 122.820 0.168 0.000 1.877 611 A HA -0.208 4.113 4.320 0.002 0.000 0.216 611 A C 2.402 179.878 177.584 -0.180 0.000 1.186 611 A CA 1.443 53.449 52.037 -0.053 0.000 0.620 611 A CB -0.448 18.532 19.000 -0.033 0.000 0.822 611 A HN 0.280 nan 8.150 nan 0.000 0.443 612 R N -0.953 119.401 120.500 -0.242 0.000 2.096 612 R HA -0.109 4.232 4.340 0.002 0.000 0.235 612 R C 2.367 178.523 176.300 -0.240 0.000 1.127 612 R CA 1.114 57.089 56.100 -0.209 0.000 0.968 612 R CB -0.559 29.602 30.300 -0.232 0.000 0.861 612 R HN 0.556 nan 8.270 nan 0.000 0.440 613 G N 0.534 109.192 108.800 -0.237 0.000 2.421 613 G HA2 -0.233 3.728 3.960 0.002 0.000 0.216 613 G HA3 -0.233 3.728 3.960 0.002 0.000 0.216 613 G C 1.352 176.077 174.900 -0.292 0.000 1.171 613 G CA 0.459 45.362 45.100 -0.329 0.000 0.775 613 G HN 0.078 nan 8.290 nan 0.000 0.543 614 M N 0.563 119.955 119.600 -0.348 0.000 2.254 614 M HA 0.048 4.529 4.480 0.002 0.000 0.265 614 M C 2.228 178.142 176.300 -0.645 0.000 1.066 614 M CA 0.926 55.842 55.300 -0.640 0.000 1.123 614 M CB -0.870 30.985 32.600 -1.242 0.000 1.388 614 M HN 0.497 nan 8.290 nan 0.000 0.425 615 E N -0.313 119.650 120.200 -0.395 0.000 2.077 615 E HA -0.256 4.095 4.350 0.002 0.000 0.193 615 E C 2.064 178.586 176.600 -0.130 0.000 0.989 615 E CA 1.259 57.571 56.400 -0.146 0.000 0.800 615 E CB -0.271 29.407 29.700 -0.036 0.000 0.746 615 E HN 0.510 nan 8.360 nan 0.000 0.452 616 Y N 0.652 120.799 120.300 -0.256 0.000 2.181 616 Y HA -0.219 4.332 4.550 0.002 0.000 0.288 616 Y C 2.103 177.915 175.900 -0.148 0.000 1.146 616 Y CA 1.492 59.470 58.100 -0.204 0.000 1.164 616 Y CB -0.183 38.036 38.460 -0.402 0.000 0.982 616 Y HN 0.179 nan 8.280 nan 0.000 0.515 617 L N 0.670 121.767 121.223 -0.210 0.000 2.046 617 L HA -0.114 4.227 4.340 0.002 0.000 0.208 617 L C 2.495 179.283 176.870 -0.137 0.000 1.077 617 L CA 2.140 56.892 54.840 -0.147 0.000 0.747 617 L CB -1.264 40.798 42.059 0.004 0.000 0.896 617 L HN 0.287 nan 8.230 nan 0.000 0.432 618 A N -0.990 121.739 122.820 -0.152 0.000 1.902 618 A HA -0.227 4.094 4.320 0.002 0.000 0.217 618 A C 2.497 179.886 177.584 -0.324 0.000 1.181 618 A CA 2.001 53.878 52.037 -0.267 0.000 0.623 618 A CB -1.216 17.635 19.000 -0.250 0.000 0.818 618 A HN 0.652 nan 8.150 nan 0.000 0.443 619 S N -0.826 114.710 115.700 -0.273 0.000 2.419 619 S HA -0.182 4.289 4.470 0.002 0.000 0.235 619 S C 1.471 175.928 174.600 -0.238 0.000 1.019 619 S CA 1.444 59.502 58.200 -0.237 0.000 0.982 619 S CB -0.345 62.725 63.200 -0.217 0.000 0.789 619 S HN 0.543 nan 8.310 nan 0.000 0.490 620 Q N 0.918 120.537 119.800 -0.303 0.000 2.280 620 Q HA 0.246 4.587 4.340 0.002 0.000 0.202 620 Q C -0.174 175.786 176.000 -0.066 0.000 0.903 620 Q CA 0.110 55.780 55.803 -0.222 0.000 0.948 620 Q CB -0.197 28.351 28.738 -0.317 0.000 1.058 620 Q HN 0.692 nan 8.270 nan 0.000 0.493 621 K N -0.083 120.322 120.400 0.008 0.000 3.148 621 K HA -0.190 4.131 4.320 0.002 0.000 0.267 621 K C -0.382 176.326 176.600 0.180 0.000 0.996 621 K CA 0.602 56.997 56.287 0.181 0.000 0.737 621 K CB -2.130 30.434 32.500 0.107 0.000 1.308 621 K HN 0.376 nan 8.250 nan 0.000 0.470 622 C N 1.052 120.484 119.300 0.219 0.000 2.396 622 C HA 0.699 5.160 4.460 0.002 0.000 0.321 622 C C 0.118 175.219 174.990 0.185 0.000 1.233 622 C CA -1.092 57.996 59.018 0.116 0.000 1.440 622 C CB 0.343 28.110 27.740 0.045 0.000 2.110 622 C HN 0.411 nan 8.230 nan 0.000 0.473 623 I N 4.285 124.897 120.570 0.071 0.000 2.385 623 I HA 0.379 4.550 4.170 0.002 0.000 0.294 623 I C 1.104 177.269 176.117 0.079 0.000 0.988 623 I CA -0.324 61.051 61.300 0.126 0.000 1.265 623 I CB 0.956 39.018 38.000 0.102 0.000 1.388 623 I HN 0.809 nan 8.210 nan 0.000 0.480 624 H N 6.120 125.237 119.070 0.078 0.000 2.355 624 H HA 0.067 4.624 4.556 0.002 0.000 0.303 624 H C 1.025 176.270 175.328 -0.140 0.000 1.061 624 H CA 1.743 57.786 56.048 -0.009 0.000 1.368 624 H CB 0.416 30.174 29.762 -0.006 0.000 1.412 624 H HN 0.838 nan 8.280 nan 0.000 0.523 625 R N -0.821 119.706 120.500 0.045 0.000 3.862 625 R HA -0.189 4.152 4.340 0.002 0.000 0.470 625 R C -0.310 176.035 176.300 0.075 0.000 0.879 625 R CA 1.422 57.382 56.100 -0.232 0.000 1.508 625 R CB -1.389 28.525 30.300 -0.644 0.000 2.170 625 R HN 0.304 nan 8.270 nan 0.000 0.496 626 D N 0.160 120.738 120.400 0.297 0.000 2.952 626 D HA 0.188 4.829 4.640 0.002 0.000 0.373 626 D C -1.084 175.285 176.300 0.116 0.000 1.360 626 D CA -0.445 53.652 54.000 0.162 0.000 0.788 626 D CB 0.394 41.198 40.800 0.008 0.000 1.192 626 D HN 0.034 nan 8.370 nan 0.000 0.462 627 L N 1.461 122.705 121.223 0.034 0.000 2.367 627 L HA 0.675 5.016 4.340 0.002 0.000 0.275 627 L C -0.419 176.395 176.870 -0.094 0.000 1.129 627 L CA 0.302 55.017 54.840 -0.208 0.000 0.839 627 L CB 0.745 42.774 42.059 -0.051 0.000 1.133 627 L HN 0.223 nan 8.230 nan 0.000 0.453 628 A N 3.583 126.302 122.820 -0.167 0.000 2.569 628 A HA 0.626 4.947 4.320 0.002 0.000 0.292 628 A C 0.342 177.880 177.584 -0.077 0.000 1.032 628 A CA -0.142 51.804 52.037 -0.151 0.000 0.669 628 A CB 0.038 18.588 19.000 -0.750 0.000 1.290 628 A HN 1.067 nan 8.150 nan 0.000 0.422 629 A N 0.770 123.625 122.820 0.059 0.000 1.978 629 A HA -0.151 4.170 4.320 0.002 0.000 0.220 629 A C 1.918 179.487 177.584 -0.025 0.000 1.170 629 A CA 2.122 54.176 52.037 0.029 0.000 0.636 629 A CB -0.608 18.453 19.000 0.101 0.000 0.810 629 A HN 1.201 nan 8.150 nan 0.000 0.448 630 R N -0.502 119.963 120.500 -0.058 0.000 2.189 630 R HA 0.016 4.357 4.340 0.002 0.000 0.223 630 R C 0.766 177.005 176.300 -0.102 0.000 1.092 630 R CA 1.644 57.699 56.100 -0.076 0.000 0.989 630 R CB -0.619 29.616 30.300 -0.109 0.000 0.876 630 R HN 0.571 nan 8.270 nan 0.000 0.457 631 N N 0.378 118.995 118.700 -0.137 0.000 2.279 631 N HA 0.137 4.878 4.740 0.002 0.000 0.226 631 N C -1.306 174.122 175.510 -0.138 0.000 1.126 631 N CA -0.370 52.597 53.050 -0.138 0.000 0.846 631 N CB 1.193 39.585 38.487 -0.159 0.000 1.050 631 N HN -0.070 nan 8.380 nan 0.000 0.502 632 V N 1.803 121.650 119.914 -0.112 0.000 2.540 632 V HA 0.421 4.542 4.120 0.002 0.000 0.302 632 V C -0.276 175.758 176.094 -0.100 0.000 1.035 632 V CA -0.690 61.546 62.300 -0.107 0.000 0.873 632 V CB 2.136 33.896 31.823 -0.104 0.000 0.992 632 V HN 0.096 nan 8.190 nan 0.000 0.428 633 L N 4.639 125.800 121.223 -0.104 0.000 2.334 633 L HA 0.747 5.088 4.340 0.002 0.000 0.273 633 L C -0.477 176.287 176.870 -0.177 0.000 1.013 633 L CA -0.934 53.830 54.840 -0.126 0.000 0.816 633 L CB 2.088 44.083 42.059 -0.106 0.000 1.278 633 L HN 0.492 nan 8.230 nan 0.000 0.431 634 V N 1.485 121.254 119.914 -0.241 0.000 2.444 634 V HA 0.474 4.595 4.120 0.002 0.000 0.294 634 V C 0.307 176.239 176.094 -0.269 0.000 1.022 634 V CA -0.204 61.900 62.300 -0.327 0.000 0.850 634 V CB 1.818 33.248 31.823 -0.656 0.000 0.992 634 V HN 0.930 nan 8.190 nan 0.000 0.426 635 T N 2.465 116.891 114.554 -0.213 0.000 2.689 635 T HA 0.189 4.540 4.350 0.002 0.000 0.308 635 T C 0.991 175.606 174.700 -0.141 0.000 1.021 635 T CA 0.845 62.838 62.100 -0.178 0.000 0.973 635 T CB 0.576 69.370 68.868 -0.124 0.000 1.113 635 T HN 0.795 nan 8.240 nan 0.000 0.522 636 E N 0.355 120.496 120.200 -0.099 0.000 2.153 636 E HA -0.103 4.248 4.350 0.002 0.000 0.194 636 E C 1.458 178.042 176.600 -0.026 0.000 0.988 636 E CA 1.466 57.840 56.400 -0.044 0.000 0.811 636 E CB -0.668 29.023 29.700 -0.016 0.000 0.746 636 E HN 0.765 nan 8.360 nan 0.000 0.466 637 N N 0.595 119.272 118.700 -0.039 0.000 2.313 637 N HA 0.049 4.790 4.740 0.002 0.000 0.207 637 N C -0.606 174.881 175.510 -0.038 0.000 1.141 637 N CA 0.289 53.323 53.050 -0.026 0.000 0.830 637 N CB 0.179 38.652 38.487 -0.024 0.000 1.008 637 N HN 0.093 nan 8.380 nan 0.000 0.481 638 N N -0.506 118.152 118.700 -0.071 0.000 2.714 638 N HA -0.151 4.590 4.740 0.002 0.000 0.250 638 N C -0.894 174.536 175.510 -0.134 0.000 1.117 638 N CA 0.460 53.435 53.050 -0.124 0.000 0.719 638 N CB -1.547 36.927 38.487 -0.022 0.000 1.081 638 N HN 0.054 nan 8.380 nan 0.000 0.557 639 V N 1.648 121.493 119.914 -0.116 0.000 2.530 639 V HA 0.185 4.306 4.120 0.002 0.000 0.282 639 V C 1.050 177.073 176.094 -0.119 0.000 1.048 639 V CA -0.211 62.037 62.300 -0.088 0.000 0.997 639 V CB 1.255 33.040 31.823 -0.062 0.000 0.987 639 V HN 0.106 nan 8.190 nan 0.000 0.477 640 M N 5.498 125.042 119.600 -0.093 0.000 2.188 640 M HA 0.374 4.855 4.480 0.002 0.000 0.354 640 M C -0.181 176.085 176.300 -0.058 0.000 1.342 640 M CA 0.306 55.546 55.300 -0.099 0.000 1.117 640 M CB 0.117 32.674 32.600 -0.072 0.000 1.670 640 M HN 0.523 nan 8.290 nan 0.000 0.466 641 K N 4.065 124.426 120.400 -0.065 0.000 2.502 641 K HA 0.546 4.867 4.320 0.002 0.000 0.254 641 K C -0.661 175.932 176.600 -0.010 0.000 0.947 641 K CA -0.557 55.719 56.287 -0.018 0.000 0.834 641 K CB 1.997 34.486 32.500 -0.018 0.000 1.112 641 K HN 0.610 nan 8.250 nan 0.000 0.427 642 I N 2.663 123.246 120.570 0.022 0.000 2.775 642 I HA 0.023 4.194 4.170 0.002 0.000 0.290 642 I C 0.522 176.665 176.117 0.044 0.000 1.203 642 I CA 0.495 61.788 61.300 -0.012 0.000 1.433 642 I CB 0.605 38.623 38.000 0.030 0.000 1.354 642 I HN 0.699 nan 8.210 nan 0.000 0.579 643 A N 4.098 126.849 122.820 -0.115 0.000 2.524 643 A HA 0.535 4.856 4.320 0.002 0.000 0.289 643 A C -0.546 176.876 177.584 -0.270 0.000 1.248 643 A CA -0.450 51.539 52.037 -0.079 0.000 0.712 643 A CB 1.186 20.178 19.000 -0.013 0.000 1.312 643 A HN 0.717 nan 8.150 nan 0.000 0.441 644 D N -1.358 118.963 120.400 -0.133 0.000 3.357 644 D HA -0.139 4.502 4.640 0.002 0.000 0.238 644 D C -0.741 175.332 176.300 -0.379 0.000 1.126 644 D CA 0.656 54.566 54.000 -0.150 0.000 0.984 644 D CB -1.038 39.691 40.800 -0.118 0.000 0.925 644 D HN 0.444 nan 8.370 nan 0.000 0.414 645 F N 0.087 119.952 119.950 -0.140 0.000 2.663 645 F HA 0.302 4.830 4.527 0.002 0.000 0.299 645 F C 2.280 177.931 175.800 -0.248 0.000 1.143 645 F CA 0.198 58.028 58.000 -0.283 0.000 1.387 645 F CB 0.409 39.293 39.000 -0.194 0.000 1.019 645 F HN 0.334 nan 8.300 nan 0.000 0.523 646 G N 0.265 108.999 108.800 -0.110 0.000 2.450 646 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 646 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 646 G C 1.430 176.254 174.900 -0.128 0.000 1.130 646 G CA 0.794 45.838 45.100 -0.094 0.000 0.760 646 G HN 0.439 nan 8.290 nan 0.000 0.557 647 L N 0.371 121.475 121.223 -0.198 0.000 2.693 647 L HA 0.425 4.766 4.340 0.002 0.000 0.235 647 L C 1.511 178.220 176.870 -0.268 0.000 1.127 647 L CA -0.455 54.264 54.840 -0.201 0.000 0.914 647 L CB 0.272 42.221 42.059 -0.183 0.000 1.193 647 L HN 0.181 nan 8.230 nan 0.000 0.502 648 A N 1.113 123.765 122.820 -0.281 0.000 2.498 648 A HA 0.423 4.744 4.320 0.002 0.000 0.239 648 A C 0.102 177.542 177.584 -0.241 0.000 1.068 648 A CA 0.295 52.190 52.037 -0.237 0.000 0.766 648 A CB 0.196 19.175 19.000 -0.035 0.000 1.003 648 A HN 0.194 nan 8.150 nan 0.000 0.497 649 R N 0.861 121.190 120.500 -0.286 0.000 2.795 649 R HA 0.395 4.737 4.340 0.002 0.000 0.275 649 R C -1.629 174.528 176.300 -0.238 0.000 0.981 649 R CA -0.821 55.047 56.100 -0.386 0.000 0.917 649 R CB 1.723 31.524 30.300 -0.831 0.000 1.202 649 R HN 0.832 nan 8.270 nan 0.000 0.469 650 D N 1.978 122.256 120.400 -0.203 0.000 2.329 650 D HA 0.237 4.878 4.640 0.002 0.000 0.232 650 D C 0.711 176.964 176.300 -0.077 0.000 1.088 650 D CA -0.501 53.438 54.000 -0.100 0.000 0.835 650 D CB 0.654 41.411 40.800 -0.072 0.000 1.078 650 D HN 0.580 nan 8.370 nan 0.000 0.495 651 I N 0.660 121.212 120.570 -0.030 0.000 3.877 651 I HA 0.261 4.432 4.170 0.002 0.000 0.332 651 I C 1.163 177.301 176.117 0.035 0.000 1.525 651 I CA -0.702 60.601 61.300 0.005 0.000 1.146 651 I CB -0.052 37.955 38.000 0.011 0.000 1.137 651 I HN 0.126 nan 8.210 nan 0.000 0.424 652 N N 2.980 121.699 118.700 0.032 0.000 2.122 652 N HA -0.246 4.495 4.740 0.002 0.000 0.190 652 N C 0.412 175.947 175.510 0.041 0.000 0.966 652 N CA 2.223 55.297 53.050 0.040 0.000 0.891 652 N CB -0.522 37.977 38.487 0.020 0.000 1.065 652 N HN 0.598 nan 8.380 nan 0.000 0.704 657 Y N 3.043 123.444 120.300 0.168 0.000 2.575 657 Y HA 0.547 5.098 4.550 0.002 0.000 0.326 657 Y C 0.092 176.113 175.900 0.202 0.000 0.979 657 Y CA -1.475 56.653 58.100 0.047 0.000 1.286 657 Y CB 0.461 38.957 38.460 0.060 0.000 1.093 657 Y HN 0.810 nan 8.280 nan 0.000 0.501 664 R N 1.752 122.269 120.500 0.029 0.000 2.694 664 R HA 0.269 4.610 4.340 0.002 0.000 0.334 664 R C 0.093 176.399 176.300 0.010 0.000 1.143 664 R CA -0.196 55.914 56.100 0.017 0.000 1.073 664 R CB 0.394 30.696 30.300 0.004 0.000 1.366 664 R HN 0.355 nan 8.270 nan 0.000 0.577 665 L N 1.432 122.671 121.223 0.026 0.000 2.317 665 L HA 0.463 4.804 4.340 0.002 0.000 0.281 665 L C -2.208 174.700 176.870 0.063 0.000 1.024 665 L CA -2.493 52.369 54.840 0.036 0.000 0.810 665 L CB 1.353 43.449 42.059 0.062 0.000 1.240 665 L HN -0.233 nan 8.230 nan 0.000 0.427 666 P HA -0.001 nan 4.420 nan 0.000 0.262 666 P C 0.992 178.437 177.300 0.242 0.000 1.199 666 P CA -0.151 63.043 63.100 0.156 0.000 0.763 666 P CB 0.809 32.564 31.700 0.092 0.000 0.790 667 V N 4.699 124.697 119.914 0.139 0.000 2.282 667 V HA -0.294 3.827 4.120 0.002 0.000 0.249 667 V C 1.922 178.027 176.094 0.019 0.000 1.057 667 V CA 1.819 64.114 62.300 -0.009 0.000 1.032 667 V CB -0.840 30.897 31.823 -0.143 0.000 0.645 667 V HN 0.621 nan 8.190 nan 0.000 0.447 668 K N -1.450 119.033 120.400 0.138 0.000 2.519 668 K HA -0.140 4.181 4.320 0.002 0.000 0.196 668 K C 1.491 178.093 176.600 0.003 0.000 1.041 668 K CA 1.011 57.300 56.287 0.004 0.000 0.954 668 K CB -0.112 32.300 32.500 -0.147 0.000 0.774 668 K HN 0.614 nan 8.250 nan 0.000 0.480 669 W N -0.007 121.385 121.300 0.153 0.000 2.870 669 W HA 0.257 4.918 4.660 0.002 0.000 0.358 669 W C 0.319 176.995 176.519 0.263 0.000 1.043 669 W CA -0.666 56.819 57.345 0.233 0.000 1.692 669 W CB 0.318 29.886 29.460 0.179 0.000 1.100 669 W HN -0.007 nan 8.180 nan 0.000 0.557 670 M N 1.411 121.171 119.600 0.267 0.000 2.211 670 M HA 0.459 4.940 4.480 0.002 0.000 0.356 670 M C 0.461 176.494 176.300 -0.444 0.000 1.216 670 M CA 0.117 55.426 55.300 0.015 0.000 1.134 670 M CB 1.030 33.582 32.600 -0.081 0.000 1.564 670 M HN -0.147 nan 8.290 nan 0.000 0.463 671 A N 6.510 128.952 122.820 -0.630 0.000 2.371 671 A HA 0.378 4.699 4.320 0.002 0.000 0.257 671 A C -2.130 174.847 177.584 -1.012 0.000 1.089 671 A CA -1.369 49.883 52.037 -1.308 0.000 0.794 671 A CB -0.295 18.292 19.000 -0.689 0.000 1.029 671 A HN 0.733 nan 8.150 nan 0.000 0.488 672 P HA -0.223 nan 4.420 nan 0.000 0.216 672 P C 0.747 177.637 177.300 -0.684 0.000 1.157 672 P CA 2.003 64.572 63.100 -0.885 0.000 0.880 672 P CB 0.100 31.514 31.700 -0.476 0.000 0.791 673 E N -0.303 119.657 120.200 -0.401 0.000 2.265 673 E HA -0.093 4.258 4.350 0.002 0.000 0.196 673 E C 1.965 178.428 176.600 -0.229 0.000 0.996 673 E CA 1.164 57.426 56.400 -0.230 0.000 0.832 673 E CB -1.382 28.210 29.700 -0.181 0.000 0.756 673 E HN 0.191 nan 8.360 nan 0.000 0.491 674 A N 0.602 123.243 122.820 -0.298 0.000 1.940 674 A HA -0.155 4.166 4.320 0.002 0.000 0.219 674 A C 1.781 179.294 177.584 -0.119 0.000 1.176 674 A CA 1.586 53.540 52.037 -0.138 0.000 0.631 674 A CB -0.351 18.597 19.000 -0.086 0.000 0.814 674 A HN 0.222 nan 8.150 nan 0.000 0.446 675 L N -2.546 118.512 121.223 -0.275 0.000 2.416 675 L HA 0.255 4.596 4.340 0.002 0.000 0.188 675 L C 2.160 179.049 176.870 0.033 0.000 1.145 675 L CA 0.897 55.648 54.840 -0.149 0.000 0.826 675 L CB -1.435 40.468 42.059 -0.259 0.000 1.064 675 L HN 0.361 nan 8.230 nan 0.000 0.490 676 F N 0.660 120.589 119.950 -0.035 0.000 2.271 676 F HA -0.252 4.276 4.527 0.002 0.000 0.302 676 F C 1.395 177.170 175.800 -0.043 0.000 1.063 676 F CA 0.845 58.827 58.000 -0.031 0.000 1.362 676 F CB -0.170 38.800 39.000 -0.051 0.000 1.060 676 F HN 0.292 nan 8.300 nan 0.000 0.521 677 D N -1.359 119.094 120.400 0.089 0.000 2.525 677 D HA 0.052 4.693 4.640 0.002 0.000 0.231 677 D C 0.273 176.561 176.300 -0.020 0.000 1.216 677 D CA 0.045 54.051 54.000 0.010 0.000 0.813 677 D CB 0.380 41.152 40.800 -0.046 0.000 1.108 677 D HN -0.087 nan 8.370 nan 0.000 0.524 678 R N 0.531 121.033 120.500 0.003 0.000 3.516 678 R HA -0.140 4.201 4.340 0.002 0.000 0.271 678 R C -0.109 176.221 176.300 0.050 0.000 1.098 678 R CA 0.423 56.538 56.100 0.026 0.000 0.732 678 R CB -2.865 27.454 30.300 0.032 0.000 1.152 678 R HN 0.286 nan 8.270 nan 0.000 0.455 679 V N -3.416 116.504 119.914 0.009 0.000 2.769 679 V HA 0.826 4.947 4.120 0.002 0.000 0.312 679 V C -0.726 175.447 176.094 0.132 0.000 1.061 679 V CA -1.154 61.171 62.300 0.041 0.000 0.931 679 V CB 3.006 34.635 31.823 -0.323 0.000 1.010 679 V HN 0.152 nan 8.190 nan 0.000 0.433 680 Y N 2.617 123.033 120.300 0.193 0.000 2.361 680 Y HA 0.707 5.259 4.550 0.003 0.000 0.328 680 Y C 0.120 176.110 175.900 0.150 0.000 1.044 680 Y CA 0.322 58.513 58.100 0.151 0.000 1.085 680 Y CB 2.074 40.648 38.460 0.190 0.000 1.194 680 Y HN 1.200 nan 8.280 nan 0.000 0.438 681 T N -0.528 113.997 114.554 -0.049 0.000 2.742 681 T HA 0.276 4.627 4.350 0.002 0.000 0.282 681 T C 0.620 175.307 174.700 -0.022 0.000 1.025 681 T CA -0.670 61.436 62.100 0.009 0.000 1.020 681 T CB 1.149 70.036 68.868 0.031 0.000 1.317 681 T HN 0.680 nan 8.240 nan 0.000 0.538 682 H N 0.134 119.314 119.070 0.183 0.000 2.456 682 H HA -0.030 4.527 4.556 0.001 0.000 0.296 682 H C 2.006 177.418 175.328 0.140 0.000 1.079 682 H CA 1.381 57.576 56.048 0.245 0.000 1.322 682 H CB 0.074 29.974 29.762 0.230 0.000 1.388 682 H HN 0.475 nan 8.280 nan 0.000 0.538 683 Q N 0.294 120.165 119.800 0.117 0.000 2.369 683 Q HA -0.018 4.323 4.340 0.002 0.000 0.206 683 Q C 2.255 178.257 176.000 0.004 0.000 0.963 683 Q CA 0.399 56.215 55.803 0.021 0.000 0.894 683 Q CB 0.070 28.812 28.738 0.007 0.000 0.965 683 Q HN 0.354 nan 8.270 nan 0.000 0.475 684 S N 1.133 116.745 115.700 -0.147 0.000 2.377 684 S HA -0.082 4.389 4.470 0.002 0.000 0.223 684 S C 1.312 175.926 174.600 0.023 0.000 1.030 684 S CA 0.816 58.792 58.200 -0.373 0.000 0.970 684 S CB -0.027 62.300 63.200 -1.456 0.000 0.830 684 S HN 0.298 nan 8.310 nan 0.000 0.473 685 D N 1.289 121.840 120.400 0.251 0.000 2.178 685 D HA -0.040 4.601 4.640 0.002 0.000 0.201 685 D C 1.899 178.573 176.300 0.623 0.000 0.980 685 D CA 0.516 54.868 54.000 0.587 0.000 0.842 685 D CB -0.299 40.937 40.800 0.726 0.000 0.948 685 D HN 0.153 nan 8.370 nan 0.000 0.472 686 V N 0.657 120.744 119.914 0.289 0.000 2.358 686 V HA -0.185 3.936 4.120 0.002 0.000 0.246 686 V C 2.147 178.425 176.094 0.307 0.000 1.047 686 V CA 1.204 63.502 62.300 -0.003 0.000 1.035 686 V CB -0.444 31.163 31.823 -0.360 0.000 0.658 686 V HN 0.414 nan 8.190 nan 0.000 0.452 687 W N 1.218 122.626 121.300 0.179 0.000 2.335 687 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 687 W C 2.482 179.252 176.519 0.418 0.000 1.213 687 W CA 2.139 59.664 57.345 0.301 0.000 1.274 687 W CB -0.684 28.902 29.460 0.209 0.000 1.148 687 W HN 0.325 nan 8.180 nan 0.000 0.498 688 S N 0.862 117.004 115.700 0.737 0.000 2.370 688 S HA -0.258 4.213 4.470 0.002 0.000 0.226 688 S C 1.599 176.515 174.600 0.527 0.000 1.033 688 S CA 1.736 60.328 58.200 0.653 0.000 1.011 688 S CB -1.145 62.409 63.200 0.589 0.000 0.852 688 S HN 0.341 nan 8.310 nan 0.000 0.457 689 F N 2.484 122.668 119.950 0.390 0.000 2.161 689 F HA -0.087 4.440 4.527 0.001 0.000 0.300 689 F C 2.259 178.198 175.800 0.231 0.000 1.089 689 F CA 1.257 59.450 58.000 0.322 0.000 1.282 689 F CB -0.850 38.398 39.000 0.413 0.000 1.010 689 F HN 0.232 nan 8.300 nan 0.000 0.485 690 G N -0.152 108.828 108.800 0.299 0.000 2.421 690 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 690 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 690 G C 1.701 176.789 174.900 0.313 0.000 1.171 690 G CA 1.283 46.400 45.100 0.027 0.000 0.775 690 G HN 0.329 nan 8.290 nan 0.000 0.543 691 V N 0.919 121.122 119.914 0.481 0.000 2.343 691 V HA -0.152 3.969 4.120 0.002 0.000 0.247 691 V C 2.679 178.947 176.094 0.289 0.000 1.051 691 V CA 1.619 64.095 62.300 0.294 0.000 1.036 691 V CB -0.613 31.214 31.823 0.007 0.000 0.654 691 V HN 0.349 nan 8.190 nan 0.000 0.451 692 L N -0.386 120.976 121.223 0.231 0.000 2.042 692 L HA -0.183 4.158 4.340 0.002 0.000 0.210 692 L C 2.345 179.238 176.870 0.040 0.000 1.076 692 L CA 2.039 56.953 54.840 0.124 0.000 0.749 692 L CB -0.501 41.510 42.059 -0.080 0.000 0.893 692 L HN 0.213 nan 8.230 nan 0.000 0.432 693 M N -2.252 117.321 119.600 -0.044 0.000 2.108 693 M HA -0.282 4.199 4.480 0.002 0.000 0.261 693 M C 2.207 178.699 176.300 0.319 0.000 1.066 693 M CA 2.385 57.741 55.300 0.093 0.000 1.107 693 M CB -0.765 31.883 32.600 0.081 0.000 1.356 693 M HN 0.521 nan 8.290 nan 0.000 0.406 694 W N 1.654 123.050 121.300 0.159 0.000 2.358 694 W HA -0.186 4.475 4.660 0.002 0.000 0.303 694 W C 2.079 178.668 176.519 0.117 0.000 1.208 694 W CA 1.736 59.191 57.345 0.185 0.000 1.274 694 W CB -0.094 29.480 29.460 0.190 0.000 1.138 694 W HN 0.217 nan 8.180 nan 0.000 0.515 695 E N -0.005 120.393 120.200 0.329 0.000 2.077 695 E HA -0.254 4.097 4.350 0.002 0.000 0.193 695 E C 2.126 178.700 176.600 -0.043 0.000 0.989 695 E CA 1.803 58.303 56.400 0.167 0.000 0.800 695 E CB -0.525 29.333 29.700 0.263 0.000 0.746 695 E HN 0.367 nan 8.360 nan 0.000 0.452 696 I N 0.258 120.786 120.570 -0.070 0.000 2.163 696 I HA -0.262 3.909 4.170 0.002 0.000 0.243 696 I C 1.861 177.702 176.117 -0.460 0.000 1.085 696 I CA 1.286 62.423 61.300 -0.272 0.000 1.347 696 I CB -0.213 37.558 38.000 -0.381 0.000 1.044 696 I HN 0.041 nan 8.210 nan 0.000 0.408 697 F N 0.509 120.364 119.950 -0.158 0.000 2.748 697 F HA -0.062 4.467 4.527 0.002 0.000 0.299 697 F C 2.238 177.870 175.800 -0.280 0.000 1.154 697 F CA 0.963 58.853 58.000 -0.183 0.000 1.446 697 F CB -0.481 38.436 39.000 -0.138 0.000 1.112 697 F HN 0.120 nan 8.300 nan 0.000 0.584 698 T N -2.980 111.378 114.554 -0.327 0.000 3.134 698 T HA 0.244 4.595 4.350 0.002 0.000 0.260 698 T C 0.601 175.155 174.700 -0.244 0.000 1.027 698 T CA -0.216 61.638 62.100 -0.410 0.000 0.913 698 T CB -0.639 67.733 68.868 -0.826 0.000 1.046 698 T HN 0.145 nan 8.240 nan 0.000 0.553 699 L N 1.054 122.159 121.223 -0.198 0.000 3.713 699 L HA -0.206 4.135 4.340 0.002 0.000 0.499 699 L C 1.189 178.005 176.870 -0.090 0.000 1.281 699 L CA 0.551 55.307 54.840 -0.140 0.000 0.796 699 L CB -2.326 39.662 42.059 -0.118 0.000 1.535 699 L HN 0.755 nan 8.230 nan 0.000 0.851 700 G N -0.830 107.931 108.800 -0.065 0.000 2.149 700 G HA2 -0.124 3.837 3.960 0.002 0.000 0.235 700 G HA3 -0.124 3.837 3.960 0.002 0.000 0.235 700 G C 0.589 175.515 174.900 0.043 0.000 1.018 700 G CA 0.151 45.259 45.100 0.013 0.000 0.728 700 G HN 1.117 nan 8.290 nan 0.000 0.508 701 G N -0.368 108.424 108.800 -0.013 0.000 2.606 701 G HA2 0.511 4.472 3.960 0.002 0.000 0.252 701 G HA3 0.511 4.472 3.960 0.002 0.000 0.252 701 G C 0.324 175.401 174.900 0.295 0.000 1.206 701 G CA 0.554 45.690 45.100 0.059 0.000 0.861 701 G HN 0.824 nan 8.290 nan 0.000 0.561 702 S N 2.526 118.417 115.700 0.319 0.000 2.452 702 S HA 0.398 4.869 4.470 0.002 0.000 0.284 702 S C -1.954 172.787 174.600 0.234 0.000 1.171 702 S CA -0.801 57.568 58.200 0.281 0.000 1.064 702 S CB 1.608 64.924 63.200 0.193 0.000 0.967 702 S HN 0.544 nan 8.310 nan 0.000 0.484 703 P HA 0.007 nan 4.420 nan 0.000 0.267 703 P C -0.820 176.161 177.300 -0.531 0.000 1.200 703 P CA 0.006 62.647 63.100 -0.765 0.000 0.772 703 P CB -0.067 31.027 31.700 -1.011 0.000 0.855 704 Y N -1.168 118.762 120.300 -0.615 0.000 3.001 704 Y HA -0.166 4.385 4.550 0.001 0.000 0.199 704 Y C -1.451 174.361 175.900 -0.146 0.000 1.320 704 Y CA -0.140 57.771 58.100 -0.316 0.000 0.974 704 Y CB -2.653 35.644 38.460 -0.273 0.000 1.291 704 Y HN 0.407 nan 8.280 nan 0.000 0.465 705 P HA 0.214 nan 4.420 nan 0.000 0.267 705 P C 1.197 178.541 177.300 0.073 0.000 1.205 705 P CA 1.561 64.709 63.100 0.080 0.000 0.765 705 P CB 1.470 33.252 31.700 0.136 0.000 0.828 706 G N 3.110 111.948 108.800 0.063 0.000 2.199 706 G HA2 -0.237 3.724 3.960 0.002 0.000 0.254 706 G HA3 -0.237 3.724 3.960 0.002 0.000 0.254 706 G C 0.062 174.980 174.900 0.029 0.000 0.982 706 G CA -0.168 44.959 45.100 0.046 0.000 0.632 706 G HN 0.531 nan 8.290 nan 0.000 0.529 707 I N 3.646 124.234 120.570 0.030 0.000 2.330 707 I HA 0.321 4.492 4.170 0.002 0.000 0.289 707 I C -1.677 174.440 176.117 0.001 0.000 1.001 707 I CA -2.350 58.947 61.300 -0.005 0.000 1.193 707 I CB 1.710 39.688 38.000 -0.037 0.000 1.345 707 I HN -0.066 nan 8.210 nan 0.000 0.461 708 P HA 0.039 nan 4.420 nan 0.000 0.272 708 P C 1.032 178.348 177.300 0.027 0.000 1.223 708 P CA -0.178 62.938 63.100 0.026 0.000 0.784 708 P CB 1.636 33.354 31.700 0.030 0.000 0.923 709 V N 2.265 122.211 119.914 0.053 0.000 2.380 709 V HA -0.249 3.872 4.120 0.002 0.000 0.251 709 V C 2.541 178.766 176.094 0.219 0.000 1.063 709 V CA 2.378 64.719 62.300 0.067 0.000 1.055 709 V CB -1.194 30.689 31.823 0.100 0.000 0.657 709 V HN 0.674 nan 8.190 nan 0.000 0.455 710 E N 0.285 120.616 120.200 0.217 0.000 2.265 710 E HA -0.246 4.105 4.350 0.002 0.000 0.196 710 E C 1.619 178.345 176.600 0.211 0.000 0.996 710 E CA 1.375 57.914 56.400 0.232 0.000 0.832 710 E CB -0.275 29.460 29.700 0.058 0.000 0.756 710 E HN 0.738 nan 8.360 nan 0.000 0.491 711 E N 0.120 120.404 120.200 0.141 0.000 2.415 711 E HA 0.033 4.384 4.350 0.002 0.000 0.197 711 E C 1.885 178.528 176.600 0.072 0.000 1.007 711 E CA -0.198 56.248 56.400 0.077 0.000 0.890 711 E CB 0.037 29.735 29.700 -0.004 0.000 0.891 711 E HN 0.048 nan 8.360 nan 0.000 0.496 712 L N 0.811 122.051 121.223 0.028 0.000 2.043 712 L HA -0.202 4.139 4.340 0.002 0.000 0.212 712 L C 1.672 178.505 176.870 -0.061 0.000 1.075 712 L CA 1.684 56.417 54.840 -0.179 0.000 0.752 712 L CB -0.549 41.267 42.059 -0.405 0.000 0.891 712 L HN 0.015 nan 8.230 nan 0.000 0.432 713 F N 0.175 120.102 119.950 -0.040 0.000 2.032 713 F HA -0.363 4.165 4.527 0.001 0.000 0.297 713 F C 2.634 178.477 175.800 0.071 0.000 1.125 713 F CA 2.271 60.331 58.000 0.101 0.000 1.202 713 F CB -1.240 37.825 39.000 0.108 0.000 0.958 713 F HN 0.052 nan 8.300 nan 0.000 0.491 714 K N 0.576 121.109 120.400 0.222 0.000 2.001 714 K HA -0.213 4.108 4.320 0.002 0.000 0.214 714 K C 2.094 178.724 176.600 0.050 0.000 1.050 714 K CA 1.839 58.172 56.287 0.077 0.000 0.934 714 K CB -0.558 31.959 32.500 0.029 0.000 0.718 714 K HN 0.227 nan 8.250 nan 0.000 0.443 715 L N 0.888 122.117 121.223 0.011 0.000 2.013 715 L HA -0.265 4.076 4.340 0.002 0.000 0.212 715 L C 2.520 179.450 176.870 0.100 0.000 1.073 715 L CA 1.350 56.186 54.840 -0.007 0.000 0.753 715 L CB -0.640 41.307 42.059 -0.186 0.000 0.890 715 L HN 0.300 nan 8.230 nan 0.000 0.432 716 L N -0.383 120.890 121.223 0.084 0.000 2.079 716 L HA -0.234 4.107 4.340 0.002 0.000 0.210 716 L C 2.756 179.724 176.870 0.164 0.000 1.081 716 L CA 1.391 56.315 54.840 0.141 0.000 0.752 716 L CB -0.502 41.611 42.059 0.091 0.000 0.896 716 L HN 0.285 nan 8.230 nan 0.000 0.433 717 K N 0.292 120.775 120.400 0.138 0.000 2.057 717 K HA -0.199 4.122 4.320 0.002 0.000 0.207 717 K C 1.721 178.362 176.600 0.068 0.000 1.049 717 K CA 1.491 57.826 56.287 0.080 0.000 0.931 717 K CB -0.086 32.402 32.500 -0.020 0.000 0.714 717 K HN 0.387 nan 8.250 nan 0.000 0.440 718 E N -0.741 119.501 120.200 0.070 0.000 2.516 718 E HA -0.029 4.322 4.350 0.002 0.000 0.199 718 E C 0.737 177.393 176.600 0.093 0.000 1.069 718 E CA 0.379 56.819 56.400 0.067 0.000 0.876 718 E CB 0.236 29.970 29.700 0.058 0.000 0.843 718 E HN 0.524 nan 8.360 nan 0.000 0.530 719 G N 1.568 110.440 108.800 0.120 0.000 2.157 719 G HA2 -0.308 3.653 3.960 0.002 0.000 0.239 719 G HA3 -0.308 3.653 3.960 0.002 0.000 0.239 719 G C 0.017 174.993 174.900 0.127 0.000 0.982 719 G CA 0.132 45.305 45.100 0.122 0.000 0.650 719 G HN 0.509 nan 8.290 nan 0.000 0.527 720 H N 1.351 120.458 119.070 0.060 0.000 2.972 720 H HA 0.630 5.186 4.556 0.001 0.000 0.343 720 H C 0.668 176.029 175.328 0.054 0.000 1.054 720 H CA 0.617 56.695 56.048 0.050 0.000 1.412 720 H CB 0.447 30.224 29.762 0.025 0.000 1.385 720 H HN 0.268 nan 8.280 nan 0.000 0.600 721 R N 4.030 124.138 120.500 -0.653 0.000 2.707 721 R HA 0.225 4.566 4.340 0.002 0.000 0.272 721 R C -0.553 175.394 176.300 -0.588 0.000 1.011 721 R CA -0.974 54.847 56.100 -0.465 0.000 0.893 721 R CB 1.455 31.686 30.300 -0.116 0.000 1.233 721 R HN 0.738 nan 8.270 nan 0.000 0.464 722 M N 1.398 120.660 119.600 -0.563 0.000 2.248 722 M HA 0.064 4.546 4.480 0.002 0.000 0.337 722 M C -0.060 176.284 176.300 0.073 0.000 1.121 722 M CA 0.332 55.380 55.300 -0.419 0.000 1.155 722 M CB 0.294 32.299 32.600 -0.992 0.000 1.514 722 M HN 0.327 nan 8.290 nan 0.000 0.452 723 D N 1.839 122.304 120.400 0.108 0.000 2.363 723 D HA 0.074 4.716 4.640 0.002 0.000 0.240 723 D C -0.063 176.296 176.300 0.100 0.000 1.236 723 D CA 0.133 54.208 54.000 0.126 0.000 0.927 723 D CB 0.512 41.362 40.800 0.084 0.000 1.150 723 D HN 0.333 nan 8.370 nan 0.000 0.458 724 K N 1.038 121.166 120.400 -0.453 0.000 2.368 724 K HA 0.199 4.520 4.320 0.002 0.000 0.282 724 K C -2.389 174.072 176.600 -0.231 0.000 1.035 724 K CA -1.338 54.482 56.287 -0.777 0.000 0.973 724 K CB 0.409 32.188 32.500 -1.202 0.000 0.957 724 K HN 0.111 nan 8.250 nan 0.000 0.474 725 P HA -0.013 nan 4.420 nan 0.000 0.268 725 P C -1.214 176.008 177.300 -0.130 0.000 1.205 725 P CA -0.136 62.845 63.100 -0.198 0.000 0.771 725 P CB 0.950 32.481 31.700 -0.282 0.000 0.858 726 A N 3.223 125.982 122.820 -0.102 0.000 2.498 726 A HA 0.063 4.384 4.320 0.002 0.000 0.239 726 A C 0.890 178.455 177.584 -0.031 0.000 1.068 726 A CA 0.051 52.047 52.037 -0.067 0.000 0.766 726 A CB -0.720 18.248 19.000 -0.052 0.000 1.003 726 A HN 0.790 nan 8.150 nan 0.000 0.497 727 N N -1.282 117.399 118.700 -0.031 0.000 2.741 727 N HA -0.185 4.556 4.740 0.002 0.000 0.250 727 N C -0.351 175.199 175.510 0.066 0.000 1.115 727 N CA 1.099 54.148 53.050 -0.001 0.000 0.724 727 N CB -1.674 36.834 38.487 0.034 0.000 1.090 727 N HN 0.833 nan 8.380 nan 0.000 0.558 728 C N 1.764 121.071 119.300 0.012 0.000 2.351 728 C HA 0.492 4.953 4.460 0.002 0.000 0.326 728 C C 1.197 176.152 174.990 -0.058 0.000 1.272 728 C CA -0.014 59.015 59.018 0.019 0.000 1.650 728 C CB 0.602 28.289 27.740 -0.090 0.000 2.257 728 C HN 0.434 nan 8.230 nan 0.000 0.505 729 T N 2.913 117.446 114.554 -0.035 0.000 2.932 729 T HA 0.039 4.390 4.350 0.002 0.000 0.312 729 T C 1.325 176.006 174.700 -0.032 0.000 1.071 729 T CA 0.199 62.261 62.100 -0.064 0.000 1.128 729 T CB 0.504 69.356 68.868 -0.026 0.000 0.984 729 T HN 0.876 nan 8.240 nan 0.000 0.549 730 N N 1.402 120.092 118.700 -0.015 0.000 2.223 730 N HA -0.217 4.524 4.740 0.002 0.000 0.185 730 N C 1.614 177.145 175.510 0.034 0.000 1.016 730 N CA 1.783 54.858 53.050 0.042 0.000 0.863 730 N CB -0.225 38.278 38.487 0.027 0.000 0.983 730 N HN 0.922 nan 8.380 nan 0.000 0.429 731 E N 0.423 120.622 120.200 -0.002 0.000 2.085 731 E HA -0.146 4.205 4.350 0.002 0.000 0.194 731 E C 2.172 178.746 176.600 -0.042 0.000 0.994 731 E CA 0.865 57.255 56.400 -0.016 0.000 0.801 731 E CB -0.011 29.688 29.700 -0.003 0.000 0.743 731 E HN 0.425 nan 8.360 nan 0.000 0.453 732 L N -0.192 120.994 121.223 -0.062 0.000 2.179 732 L HA -0.109 4.232 4.340 0.002 0.000 0.208 732 L C 2.423 179.210 176.870 -0.138 0.000 1.096 732 L CA 0.675 55.428 54.840 -0.145 0.000 0.779 732 L CB -0.341 41.516 42.059 -0.338 0.000 0.922 732 L HN 0.251 nan 8.230 nan 0.000 0.443 733 Y N 0.025 120.198 120.300 -0.211 0.000 2.293 733 Y HA -0.207 4.344 4.550 0.002 0.000 0.291 733 Y C 2.482 178.258 175.900 -0.208 0.000 1.137 733 Y CA 1.252 59.239 58.100 -0.188 0.000 1.202 733 Y CB 0.019 38.412 38.460 -0.111 0.000 0.990 733 Y HN 0.061 nan 8.280 nan 0.000 0.537 734 M N -0.511 118.944 119.600 -0.242 0.000 2.229 734 M HA -0.208 4.273 4.480 0.002 0.000 0.264 734 M C 2.357 178.457 176.300 -0.334 0.000 1.063 734 M CA 1.544 56.657 55.300 -0.313 0.000 1.114 734 M CB -1.128 31.381 32.600 -0.151 0.000 1.387 734 M HN 0.508 nan 8.290 nan 0.000 0.420 735 M N -0.161 119.286 119.600 -0.256 0.000 2.117 735 M HA -0.231 4.250 4.480 0.002 0.000 0.262 735 M C 2.109 178.174 176.300 -0.392 0.000 1.065 735 M CA 1.602 56.765 55.300 -0.228 0.000 1.114 735 M CB -0.050 32.478 32.600 -0.120 0.000 1.361 735 M HN 0.155 nan 8.290 nan 0.000 0.408 736 M N -0.389 118.883 119.600 -0.547 0.000 2.080 736 M HA -0.211 4.270 4.480 0.002 0.000 0.260 736 M C 2.116 177.537 176.300 -1.464 0.000 1.068 736 M CA 1.496 56.182 55.300 -1.023 0.000 1.109 736 M CB -0.551 31.457 32.600 -0.986 0.000 1.342 736 M HN 0.200 nan 8.290 nan 0.000 0.405 737 R N 0.601 120.468 120.500 -1.054 0.000 2.096 737 R HA -0.105 4.236 4.340 0.002 0.000 0.235 737 R C 1.574 177.520 176.300 -0.591 0.000 1.127 737 R CA 1.293 56.946 56.100 -0.745 0.000 0.968 737 R CB -1.155 28.775 30.300 -0.616 0.000 0.861 737 R HN 0.425 nan 8.270 nan 0.000 0.440 738 D N 0.216 120.329 120.400 -0.480 0.000 2.117 738 D HA -0.125 4.516 4.640 0.002 0.000 0.197 738 D C 1.912 178.108 176.300 -0.174 0.000 0.987 738 D CA 0.931 54.780 54.000 -0.251 0.000 0.829 738 D CB -0.375 40.353 40.800 -0.120 0.000 0.961 738 D HN 0.149 nan 8.370 nan 0.000 0.460 739 C N 0.218 119.296 119.300 -0.371 0.000 2.422 739 C HA -0.126 4.335 4.460 0.002 0.000 0.279 739 C C 1.492 176.360 174.990 -0.202 0.000 1.305 739 C CA -0.019 58.821 59.018 -0.297 0.000 1.757 739 C CB -0.903 26.578 27.740 -0.431 0.000 1.962 739 C HN 0.436 nan 8.230 nan 0.000 0.499 740 W N 0.776 121.812 121.300 -0.441 0.000 3.314 740 W HA 0.285 4.945 4.660 -0.000 0.000 0.419 740 W C 0.720 177.158 176.519 -0.136 0.000 1.021 740 W CA -0.769 56.112 57.345 -0.774 0.000 1.935 740 W CB -1.699 27.115 29.460 -1.076 0.000 1.008 740 W HN 0.443 nan 8.180 nan 0.000 0.803 741 H N 0.375 119.580 119.070 0.224 0.000 2.764 741 H HA 0.170 4.727 4.556 0.001 0.000 0.341 741 H C 1.378 176.924 175.328 0.364 0.000 1.072 741 H CA 0.854 57.033 56.048 0.218 0.000 1.444 741 H CB 1.403 31.230 29.762 0.108 0.000 1.458 741 H HN 0.118 nan 8.280 nan 0.000 0.572 742 A N 4.818 127.898 122.820 0.433 0.000 1.908 742 A HA -0.102 4.219 4.320 0.002 0.000 0.218 742 A C 1.036 178.739 177.584 0.199 0.000 1.181 742 A CA 0.941 53.163 52.037 0.309 0.000 0.627 742 A CB -0.204 18.927 19.000 0.219 0.000 0.818 742 A HN 0.393 nan 8.150 nan 0.000 0.445 743 V N 0.911 120.930 119.914 0.174 0.000 2.432 743 V HA 0.139 4.260 4.120 0.002 0.000 0.271 743 V C -1.494 174.644 176.094 0.072 0.000 1.046 743 V CA -0.918 61.428 62.300 0.078 0.000 0.945 743 V CB 1.069 32.907 31.823 0.025 0.000 0.992 743 V HN 0.228 nan 8.190 nan 0.000 0.471 744 P HA -0.166 nan 4.420 nan 0.000 0.216 744 P C 1.765 179.067 177.300 0.003 0.000 1.153 744 P CA 1.741 64.859 63.100 0.030 0.000 0.858 744 P CB 0.099 31.789 31.700 -0.016 0.000 0.789 745 S N -1.250 114.438 115.700 -0.020 0.000 2.507 745 S HA -0.140 4.331 4.470 0.002 0.000 0.235 745 S C 1.670 176.223 174.600 -0.079 0.000 0.988 745 S CA 0.811 58.988 58.200 -0.039 0.000 0.944 745 S CB -0.967 62.212 63.200 -0.035 0.000 0.762 745 S HN 0.283 nan 8.310 nan 0.000 0.526 746 Q N 0.198 119.925 119.800 -0.122 0.000 2.319 746 Q HA 0.243 4.584 4.340 0.002 0.000 0.202 746 Q C 0.100 175.943 176.000 -0.261 0.000 0.896 746 Q CA -0.033 55.594 55.803 -0.294 0.000 0.942 746 Q CB 0.398 28.806 28.738 -0.550 0.000 1.083 746 Q HN 0.541 nan 8.270 nan 0.000 0.510 747 R N 1.746 122.216 120.500 -0.049 0.000 2.500 747 R HA 0.300 4.641 4.340 0.002 0.000 0.277 747 R C -2.263 174.008 176.300 -0.047 0.000 1.026 747 R CA -1.793 54.330 56.100 0.039 0.000 1.058 747 R CB 0.369 30.714 30.300 0.075 0.000 1.078 747 R HN -0.032 nan 8.270 nan 0.000 0.509 748 P HA -0.001 nan 4.420 nan 0.000 0.273 748 P C -0.505 176.677 177.300 -0.196 0.000 1.250 748 P CA -0.248 62.783 63.100 -0.115 0.000 0.793 748 P CB 0.583 32.214 31.700 -0.115 0.000 1.011 749 T N -2.930 111.516 114.554 -0.180 0.000 2.943 749 T HA 0.332 4.683 4.350 0.002 0.000 0.284 749 T C 1.021 175.564 174.700 -0.261 0.000 1.015 749 T CA -0.445 61.522 62.100 -0.222 0.000 1.042 749 T CB 0.187 68.997 68.868 -0.096 0.000 1.055 749 T HN 0.070 nan 8.240 nan 0.000 0.500 750 F N 0.427 120.306 119.950 -0.117 0.000 2.250 750 F HA 0.085 4.614 4.527 0.003 0.000 0.301 750 F C 2.500 178.215 175.800 -0.142 0.000 1.077 750 F CA 1.092 58.978 58.000 -0.189 0.000 1.348 750 F CB -0.451 38.440 39.000 -0.181 0.000 1.040 750 F HN 0.661 nan 8.300 nan 0.000 0.509 751 K N 0.369 120.801 120.400 0.053 0.000 2.025 751 K HA -0.203 4.118 4.320 0.002 0.000 0.207 751 K C 1.984 178.591 176.600 0.011 0.000 1.049 751 K CA 1.529 57.833 56.287 0.029 0.000 0.933 751 K CB -0.138 32.370 32.500 0.014 0.000 0.714 751 K HN 0.302 nan 8.250 nan 0.000 0.438 752 Q N 0.453 120.241 119.800 -0.020 0.000 2.084 752 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 752 Q C 2.249 178.237 176.000 -0.020 0.000 0.978 752 Q CA 1.402 57.191 55.803 -0.024 0.000 0.844 752 Q CB -0.072 28.637 28.738 -0.048 0.000 0.898 752 Q HN 0.333 nan 8.270 nan 0.000 0.426 753 L N -0.128 121.062 121.223 -0.055 0.000 2.046 753 L HA -0.174 4.167 4.340 0.002 0.000 0.208 753 L C 2.371 179.261 176.870 0.032 0.000 1.077 753 L CA 0.718 55.528 54.840 -0.050 0.000 0.747 753 L CB -0.531 41.417 42.059 -0.185 0.000 0.896 753 L HN 0.091 nan 8.230 nan 0.000 0.432 754 V N 0.015 119.951 119.914 0.037 0.000 2.287 754 V HA -0.290 3.831 4.120 0.002 0.000 0.248 754 V C 2.418 178.619 176.094 0.178 0.000 1.053 754 V CA 1.873 64.234 62.300 0.101 0.000 1.027 754 V CB -0.459 31.394 31.823 0.050 0.000 0.646 754 V HN 0.463 nan 8.190 nan 0.000 0.447 755 E N -0.242 120.022 120.200 0.106 0.000 2.031 755 E HA -0.235 4.116 4.350 0.002 0.000 0.193 755 E C 2.063 178.714 176.600 0.084 0.000 0.994 755 E CA 1.551 58.006 56.400 0.092 0.000 0.800 755 E CB -0.250 29.481 29.700 0.052 0.000 0.752 755 E HN 0.612 nan 8.360 nan 0.000 0.447 756 D N 0.848 121.286 120.400 0.064 0.000 2.092 756 D HA -0.167 4.474 4.640 0.002 0.000 0.193 756 D C 2.198 178.545 176.300 0.078 0.000 0.994 756 D CA 0.975 55.007 54.000 0.053 0.000 0.828 756 D CB -0.268 40.551 40.800 0.032 0.000 0.963 756 D HN 0.135 nan 8.370 nan 0.000 0.450 757 L N 0.787 122.091 121.223 0.135 0.000 2.079 757 L HA -0.208 4.133 4.340 0.002 0.000 0.210 757 L C 2.240 179.177 176.870 0.111 0.000 1.081 757 L CA 1.037 55.991 54.840 0.189 0.000 0.752 757 L CB -0.346 41.919 42.059 0.343 0.000 0.896 757 L HN -0.022 nan 8.230 nan 0.000 0.433 758 D N 0.128 120.601 120.400 0.122 0.000 2.144 758 D HA -0.224 4.417 4.640 0.002 0.000 0.199 758 D C 2.282 178.521 176.300 -0.101 0.000 0.984 758 D CA 1.238 55.170 54.000 -0.113 0.000 0.834 758 D CB 0.072 40.913 40.800 0.069 0.000 0.955 758 D HN 0.109 nan 8.370 nan 0.000 0.465 759 R N -0.068 120.423 120.500 -0.015 0.000 2.062 759 R HA -0.010 4.331 4.340 0.002 0.000 0.229 759 R C 2.572 178.867 176.300 -0.008 0.000 1.128 759 R CA 0.971 57.065 56.100 -0.011 0.000 0.960 759 R CB -0.288 30.017 30.300 0.009 0.000 0.855 759 R HN 0.231 nan 8.270 nan 0.000 0.432 760 I N 1.226 121.804 120.570 0.012 0.000 2.208 760 I HA -0.301 3.870 4.170 0.002 0.000 0.245 760 I C 2.371 178.505 176.117 0.027 0.000 1.097 760 I CA 0.747 62.069 61.300 0.036 0.000 1.363 760 I CB -0.326 37.711 38.000 0.061 0.000 1.051 760 I HN 0.248 nan 8.210 nan 0.000 0.413 761 L N 0.581 121.785 121.223 -0.030 0.000 1.994 761 L HA -0.191 4.150 4.340 0.002 0.000 0.208 761 L C 2.526 179.364 176.870 -0.054 0.000 1.071 761 L CA 2.195 56.994 54.840 -0.069 0.000 0.745 761 L CB -1.018 40.908 42.059 -0.221 0.000 0.892 761 L HN 0.143 nan 8.230 nan 0.000 0.431 762 T N 0.115 114.623 114.554 -0.077 0.000 2.720 762 T HA -0.201 4.150 4.350 0.002 0.000 0.268 762 T C 1.949 176.643 174.700 -0.010 0.000 1.037 762 T CA 1.920 63.990 62.100 -0.049 0.000 1.144 762 T CB -0.382 68.456 68.868 -0.051 0.000 0.864 762 T HN 0.312 nan 8.240 nan 0.000 0.444 763 L N 0.459 121.685 121.223 0.005 0.000 2.275 763 L HA -0.011 4.330 4.340 0.002 0.000 0.215 763 L C 1.538 178.436 176.870 0.046 0.000 1.119 763 L CA 0.573 55.427 54.840 0.022 0.000 0.790 763 L CB -0.797 41.278 42.059 0.026 0.000 0.919 763 L HN 0.234 nan 8.230 nan 0.000 0.443 764 T N 0.000 114.597 114.554 0.071 0.000 3.816 764 T HA 0.000 4.351 4.350 0.002 0.000 0.228 764 T CA 0.000 62.175 62.100 0.125 0.000 1.349 764 T CB 0.000 68.997 68.868 0.215 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658