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 2oun_1_A DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHDLD HRGFSNSYLQ KFDHPLAALY STSTMEQHHF DATA SEQUENCE SQTVSILQLE GHNIFSTLSS SEYEQVLEII RKAIIATDLA LYFGNRKQLE DATA SEQUENCE EMYQTGSLNL NNQSHRDRVI GLMMTACDLC SVTKLWPVTK LTANDIYAEF DATA SEQUENCE WAEGDEMKKL GIQPIPMMDR DKKDEVPQGQ LGFYNAVAIP CYTTLTQILP DATA SEQUENCE PTEPLLKACR DNLSQWEKVI RGEE 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 447 H HA 0.000 nan 4.556 nan 0.000 0.296 447 H C 0.000 175.311 175.328 -0.028 0.000 0.993 447 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 447 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 448 M N 1.872 121.380 119.600 -0.154 0.000 2.274 448 M HA 0.499 4.978 4.480 -0.002 0.000 0.344 448 M C 0.051 176.290 176.300 -0.102 0.000 1.161 448 M CA -0.117 55.139 55.300 -0.072 0.000 1.126 448 M CB 1.386 33.895 32.600 -0.151 0.000 1.522 448 M HN 0.231 nan 8.290 nan 0.000 0.461 449 S N 2.524 118.180 115.700 -0.074 0.000 2.584 449 S HA 0.624 5.093 4.470 -0.002 0.000 0.273 449 S C -0.242 174.305 174.600 -0.087 0.000 1.311 449 S CA -0.663 57.497 58.200 -0.068 0.000 1.034 449 S CB 1.056 64.226 63.200 -0.051 0.000 0.939 449 S HN 0.651 nan 8.310 nan 0.000 0.513 450 I N 2.352 122.887 120.570 -0.058 0.000 2.509 450 I HA 0.422 4.591 4.170 -0.002 0.000 0.293 450 I C 0.178 176.316 176.117 0.034 0.000 1.020 450 I CA -1.019 60.267 61.300 -0.023 0.000 1.088 450 I CB 0.911 38.893 38.000 -0.031 0.000 1.267 450 I HN 0.889 nan 8.210 nan 0.000 0.430 451 C N 4.052 123.405 119.300 0.089 0.000 2.705 451 C HA 0.555 5.014 4.460 -0.002 0.000 0.382 451 C C 1.076 176.157 174.990 0.151 0.000 1.322 451 C CA -0.007 59.069 59.018 0.096 0.000 2.290 451 C CB -0.049 27.765 27.740 0.123 0.000 2.650 451 C HN 0.861 nan 8.230 nan 0.000 0.695 452 T N -0.342 114.274 114.554 0.104 0.000 2.881 452 T HA 0.426 4.775 4.350 -0.002 0.000 0.278 452 T C 1.118 175.858 174.700 0.066 0.000 0.982 452 T CA 0.114 62.261 62.100 0.078 0.000 0.989 452 T CB 1.149 70.017 68.868 -0.000 0.000 1.058 452 T HN 1.317 nan 8.240 nan 0.000 0.529 453 S N 0.185 115.860 115.700 -0.041 0.000 2.383 453 S HA -0.144 4.325 4.470 -0.002 0.000 0.227 453 S C 1.649 175.863 174.600 -0.643 0.000 1.026 453 S CA 0.993 58.944 58.200 -0.415 0.000 0.981 453 S CB -0.796 62.271 63.200 -0.221 0.000 0.818 453 S HN 0.815 nan 8.310 nan 0.000 0.472 454 E N 1.345 121.356 120.200 -0.314 0.000 2.110 454 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 454 E C 2.219 178.682 176.600 -0.228 0.000 0.988 454 E CA 1.393 57.639 56.400 -0.257 0.000 0.804 454 E CB -0.172 29.443 29.700 -0.142 0.000 0.745 454 E HN 0.713 nan 8.360 nan 0.000 0.458 455 E N 0.417 120.521 120.200 -0.159 0.000 2.031 455 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 455 E C 2.092 178.692 176.600 -0.001 0.000 0.994 455 E CA 1.411 57.773 56.400 -0.063 0.000 0.800 455 E CB -0.250 29.444 29.700 -0.009 0.000 0.752 455 E HN 0.545 nan 8.360 nan 0.000 0.447 456 W N 0.886 122.172 121.300 -0.024 0.000 2.467 456 W HA -0.035 4.624 4.660 -0.002 0.000 0.275 456 W C 1.359 177.885 176.519 0.012 0.000 1.239 456 W CA 0.320 57.656 57.345 -0.015 0.000 1.266 456 W CB -0.447 28.989 29.460 -0.040 0.000 1.112 456 W HN 0.071 nan 8.180 nan 0.000 0.576 457 Q N 0.978 120.482 119.800 -0.493 0.000 2.123 457 Q HA -0.036 4.303 4.340 -0.002 0.000 0.199 457 Q C 2.749 178.689 176.000 -0.100 0.000 0.966 457 Q CA 1.714 57.269 55.803 -0.413 0.000 0.845 457 Q CB -0.601 27.742 28.738 -0.658 0.000 0.907 457 Q HN 0.426 nan 8.270 nan 0.000 0.439 458 G N 1.250 109.996 108.800 -0.089 0.000 2.418 458 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 458 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 458 G C 1.385 176.345 174.900 0.100 0.000 1.158 458 G CA 0.600 45.702 45.100 0.004 0.000 0.771 458 G HN 0.244 nan 8.290 nan 0.000 0.545 459 L N 0.514 121.806 121.223 0.115 0.000 2.046 459 L HA 0.094 4.433 4.340 -0.002 0.000 0.208 459 L C 2.812 179.823 176.870 0.236 0.000 1.077 459 L CA 1.558 56.501 54.840 0.172 0.000 0.747 459 L CB -0.428 41.730 42.059 0.165 0.000 0.896 459 L HN 0.231 nan 8.230 nan 0.000 0.432 460 M N -1.249 118.483 119.600 0.221 0.000 2.149 460 M HA -0.260 4.219 4.480 -0.002 0.000 0.261 460 M C 2.038 178.449 176.300 0.184 0.000 1.064 460 M CA 1.818 57.252 55.300 0.222 0.000 1.102 460 M CB -0.358 32.384 32.600 0.238 0.000 1.369 460 M HN 0.412 nan 8.290 nan 0.000 0.408 461 Q N -0.836 119.056 119.800 0.154 0.000 2.424 461 Q HA 0.058 4.397 4.340 -0.002 0.000 0.204 461 Q C 0.356 176.437 176.000 0.135 0.000 0.933 461 Q CA -0.185 55.688 55.803 0.115 0.000 0.929 461 Q CB 0.029 28.810 28.738 0.071 0.000 1.037 461 Q HN 0.316 nan 8.270 nan 0.000 0.511 462 F N 1.953 121.937 119.950 0.057 0.000 2.607 462 F HA 0.003 4.529 4.527 -0.002 0.000 0.374 462 F C 0.162 175.995 175.800 0.054 0.000 1.104 462 F CA 0.651 58.683 58.000 0.052 0.000 1.296 462 F CB 0.846 39.885 39.000 0.066 0.000 1.085 462 F HN -0.307 nan 8.300 nan 0.000 0.584 463 T N 7.876 121.867 114.554 -0.938 0.000 2.841 463 T HA 0.444 4.792 4.350 -0.002 0.000 0.285 463 T C -1.268 172.789 174.700 -1.072 0.000 0.991 463 T CA -0.863 60.829 62.100 -0.680 0.000 0.966 463 T CB 0.616 69.279 68.868 -0.341 0.000 0.962 463 T HN 0.639 nan 8.240 nan 0.000 0.438 464 L N 7.923 128.786 121.223 -0.599 0.000 2.313 464 L HA 0.511 4.850 4.340 -0.002 0.000 0.282 464 L C -2.140 174.553 176.870 -0.295 0.000 1.092 464 L CA -1.400 53.213 54.840 -0.377 0.000 0.831 464 L CB 0.309 42.234 42.059 -0.224 0.000 1.159 464 L HN 0.505 nan 8.230 nan 0.000 0.442 465 P HA -0.083 nan 4.420 nan 0.000 0.259 465 P C 0.994 178.185 177.300 -0.182 0.000 1.163 465 P CA -0.010 62.989 63.100 -0.169 0.000 0.760 465 P CB 0.460 32.091 31.700 -0.115 0.000 0.762 466 V N 4.128 123.960 119.914 -0.137 0.000 2.380 466 V HA -0.287 3.832 4.120 -0.002 0.000 0.251 466 V C 2.422 178.442 176.094 -0.123 0.000 1.063 466 V CA 2.185 64.414 62.300 -0.119 0.000 1.055 466 V CB -0.907 30.872 31.823 -0.074 0.000 0.657 466 V HN 0.619 nan 8.190 nan 0.000 0.455 467 R N -0.223 120.213 120.500 -0.107 0.000 2.120 467 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 467 R C 2.143 178.356 176.300 -0.145 0.000 1.123 467 R CA 1.352 57.397 56.100 -0.091 0.000 0.975 467 R CB -0.186 30.086 30.300 -0.047 0.000 0.866 467 R HN 0.484 nan 8.270 nan 0.000 0.446 468 L N -0.409 120.676 121.223 -0.229 0.000 2.313 468 L HA -0.138 4.201 4.340 -0.002 0.000 0.214 468 L C 2.448 179.063 176.870 -0.425 0.000 1.119 468 L CA 0.359 54.987 54.840 -0.353 0.000 0.809 468 L CB -0.324 41.465 42.059 -0.450 0.000 0.933 468 L HN 0.351 nan 8.230 nan 0.000 0.449 469 C N 0.230 119.302 119.300 -0.380 0.000 2.401 469 C HA -0.237 4.222 4.460 -0.002 0.000 0.276 469 C C 2.908 177.782 174.990 -0.192 0.000 1.233 469 C CA 1.225 60.022 59.018 -0.369 0.000 1.753 469 C CB -0.719 26.894 27.740 -0.213 0.000 2.029 469 C HN 0.481 nan 8.230 nan 0.000 0.478 470 K N 0.793 121.101 120.400 -0.154 0.000 2.057 470 K HA -0.144 4.174 4.320 -0.002 0.000 0.206 470 K C 1.944 178.459 176.600 -0.142 0.000 1.050 470 K CA 1.424 57.652 56.287 -0.099 0.000 0.935 470 K CB -0.149 32.315 32.500 -0.060 0.000 0.715 470 K HN 0.565 nan 8.250 nan 0.000 0.439 471 E N 0.468 120.534 120.200 -0.224 0.000 2.150 471 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 471 E C 1.934 178.173 176.600 -0.601 0.000 0.985 471 E CA 0.986 57.219 56.400 -0.278 0.000 0.814 471 E CB -0.059 29.539 29.700 -0.169 0.000 0.752 471 E HN 0.377 nan 8.360 nan 0.000 0.466 472 I N 1.634 121.719 120.570 -0.808 0.000 2.567 472 I HA -0.199 3.969 4.170 -0.002 0.000 0.257 472 I C 1.914 178.003 176.117 -0.048 0.000 1.184 472 I CA 0.767 61.603 61.300 -0.773 0.000 1.451 472 I CB -0.185 37.481 38.000 -0.557 0.000 1.089 472 I HN 0.019 nan 8.210 nan 0.000 0.441 473 E N 0.911 121.085 120.200 -0.043 0.000 2.347 473 E HA 0.066 4.415 4.350 -0.002 0.000 0.196 473 E C 0.826 177.338 176.600 -0.146 0.000 1.008 473 E CA 0.420 56.810 56.400 -0.016 0.000 0.852 473 E CB 0.003 29.673 29.700 -0.049 0.000 0.783 473 E HN 0.460 nan 8.360 nan 0.000 0.505 474 L N 0.545 121.694 121.223 -0.123 0.000 2.371 474 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 474 L C 1.323 178.147 176.870 -0.076 0.000 1.124 474 L CA -0.505 54.224 54.840 -0.186 0.000 0.816 474 L CB 0.336 42.184 42.059 -0.351 0.000 1.129 474 L HN -0.096 nan 8.230 nan 0.000 0.448 475 F N 0.991 120.962 119.950 0.035 0.000 2.134 475 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 475 F C 2.516 178.429 175.800 0.188 0.000 1.097 475 F CA 1.305 59.379 58.000 0.123 0.000 1.264 475 F CB -0.261 38.798 39.000 0.099 0.000 1.001 475 F HN 0.659 nan 8.300 nan 0.000 0.479 476 H N -1.288 118.014 119.070 0.386 0.000 2.556 476 H HA -0.067 4.488 4.556 -0.002 0.000 0.268 476 H C 0.637 176.111 175.328 0.243 0.000 0.996 476 H CA -0.231 55.975 56.048 0.263 0.000 1.157 476 H CB -1.222 28.654 29.762 0.189 0.000 1.355 476 H HN 0.199 nan 8.280 nan 0.000 0.597 477 F N 3.643 123.528 119.950 -0.109 0.000 2.623 477 F HA 0.032 4.558 4.527 -0.002 0.000 0.383 477 F C -0.002 175.738 175.800 -0.100 0.000 1.077 477 F CA -0.247 57.673 58.000 -0.133 0.000 1.268 477 F CB 0.454 39.271 39.000 -0.304 0.000 1.053 477 F HN 0.107 nan 8.300 nan 0.000 0.571 478 D N 6.389 126.374 120.400 -0.692 0.000 2.381 478 D HA 0.168 4.807 4.640 -0.002 0.000 0.235 478 D C 0.940 176.736 176.300 -0.839 0.000 1.068 478 D CA -0.463 53.202 54.000 -0.559 0.000 0.832 478 D CB 0.566 41.214 40.800 -0.253 0.000 1.101 478 D HN 0.542 nan 8.370 nan 0.000 0.515 479 I N 1.306 121.494 120.570 -0.637 0.000 3.001 479 I HA 0.184 4.353 4.170 -0.002 0.000 0.268 479 I C 1.774 177.987 176.117 0.160 0.000 1.267 479 I CA 0.272 61.424 61.300 -0.247 0.000 1.472 479 I CB -0.198 37.618 38.000 -0.306 0.000 1.089 479 I HN 0.383 nan 8.210 nan 0.000 0.468 480 G N 3.343 112.112 108.800 -0.051 0.000 2.624 480 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.221 480 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.221 480 G C -0.337 174.560 174.900 -0.006 0.000 1.169 480 G CA 1.350 46.487 45.100 0.061 0.000 0.771 480 G HN 0.508 nan 8.290 nan 0.000 0.598 481 P HA 0.171 nan 4.420 nan 0.000 0.255 481 P C -0.345 176.449 177.300 -0.844 0.000 1.301 481 P CA 0.208 62.911 63.100 -0.662 0.000 0.817 481 P CB -0.256 30.949 31.700 -0.825 0.000 1.259 482 F N -0.742 119.237 119.950 0.047 0.000 2.761 482 F HA 0.341 4.867 4.527 -0.002 0.000 0.367 482 F C 1.767 177.322 175.800 -0.409 0.000 1.386 482 F CA -0.606 57.373 58.000 -0.035 0.000 1.177 482 F CB 0.147 39.224 39.000 0.128 0.000 1.092 482 F HN -0.155 nan 8.300 nan 0.000 0.517 483 E N 1.961 121.746 120.200 -0.691 0.000 2.086 483 E HA -0.290 4.059 4.350 -0.002 0.000 0.200 483 E C 2.131 178.132 176.600 -0.998 0.000 1.012 483 E CA 2.099 57.503 56.400 -1.661 0.000 0.812 483 E CB 0.035 29.008 29.700 -1.210 0.000 0.743 483 E HN 0.549 nan 8.360 nan 0.000 0.453 484 N N 0.389 118.815 118.700 -0.456 0.000 2.364 484 N HA -0.201 4.538 4.740 -0.002 0.000 0.183 484 N C 1.483 176.838 175.510 -0.259 0.000 1.022 484 N CA 1.383 54.278 53.050 -0.259 0.000 0.883 484 N CB -0.302 38.115 38.487 -0.117 0.000 0.965 484 N HN 0.362 nan 8.380 nan 0.000 0.438 485 M N -1.594 117.881 119.600 -0.208 0.000 2.428 485 M HA 0.157 4.636 4.480 -0.002 0.000 0.239 485 M C 0.835 177.124 176.300 -0.018 0.000 1.121 485 M CA -0.193 54.979 55.300 -0.213 0.000 1.019 485 M CB -0.016 32.676 32.600 0.154 0.000 1.485 485 M HN -0.008 nan 8.290 nan 0.000 0.484 486 W N 1.453 122.742 121.300 -0.018 0.000 2.318 486 W HA -0.073 4.586 4.660 -0.002 0.000 0.313 486 W C -0.690 175.873 176.519 0.074 0.000 1.221 486 W CA 1.281 58.626 57.345 0.001 0.000 1.266 486 W CB -2.549 26.864 29.460 -0.078 0.000 1.150 486 W HN 0.185 nan 8.180 nan 0.000 0.496 487 P HA -0.087 nan 4.420 nan 0.000 0.216 487 P C 1.921 179.347 177.300 0.209 0.000 1.153 487 P CA 2.766 66.098 63.100 0.386 0.000 0.848 487 P CB -0.463 31.391 31.700 0.257 0.000 0.787 488 G N -0.393 108.366 108.800 -0.068 0.000 2.422 488 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 488 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 488 G C 1.536 176.571 174.900 0.226 0.000 1.146 488 G CA 0.398 45.512 45.100 0.024 0.000 0.769 488 G HN 0.227 nan 8.290 nan 0.000 0.547 489 I N -0.490 120.193 120.570 0.189 0.000 2.226 489 I HA -0.109 4.060 4.170 -0.002 0.000 0.245 489 I C 2.379 178.591 176.117 0.158 0.000 1.100 489 I CA 0.856 62.261 61.300 0.175 0.000 1.374 489 I CB -0.192 37.922 38.000 0.189 0.000 1.057 489 I HN 0.180 nan 8.210 nan 0.000 0.413 490 F N 1.102 121.087 119.950 0.058 0.000 2.134 490 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 490 F C 2.334 178.141 175.800 0.012 0.000 1.097 490 F CA 1.439 59.456 58.000 0.028 0.000 1.264 490 F CB -0.370 38.673 39.000 0.072 0.000 1.001 490 F HN -0.237 nan 8.300 nan 0.000 0.479 491 V N -0.280 119.664 119.914 0.049 0.000 2.287 491 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 491 V C 2.119 178.005 176.094 -0.348 0.000 1.053 491 V CA 2.304 64.494 62.300 -0.184 0.000 1.027 491 V CB -1.195 30.590 31.823 -0.062 0.000 0.646 491 V HN 0.535 nan 8.190 nan 0.000 0.447 492 Y N 0.256 120.422 120.300 -0.224 0.000 2.128 492 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 492 Y C 2.504 178.245 175.900 -0.264 0.000 1.154 492 Y CA 2.118 60.112 58.100 -0.176 0.000 1.149 492 Y CB -0.258 38.139 38.460 -0.104 0.000 0.976 492 Y HN 0.161 nan 8.280 nan 0.000 0.505 493 M N -1.385 117.984 119.600 -0.385 0.000 2.117 493 M HA -0.227 4.252 4.480 -0.002 0.000 0.262 493 M C 2.014 178.085 176.300 -0.381 0.000 1.065 493 M CA 1.578 56.435 55.300 -0.737 0.000 1.114 493 M CB -0.572 31.490 32.600 -0.895 0.000 1.361 493 M HN 0.168 nan 8.290 nan 0.000 0.408 494 V N -0.165 119.489 119.914 -0.433 0.000 2.295 494 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 494 V C 2.055 178.136 176.094 -0.023 0.000 1.049 494 V CA 2.037 64.203 62.300 -0.225 0.000 1.024 494 V CB -1.087 30.596 31.823 -0.234 0.000 0.648 494 V HN 0.499 nan 8.190 nan 0.000 0.447 495 H N -0.563 118.406 119.070 -0.167 0.000 2.353 495 H HA -0.114 4.441 4.556 -0.002 0.000 0.300 495 H C 2.595 177.812 175.328 -0.184 0.000 1.090 495 H CA 1.114 57.070 56.048 -0.153 0.000 1.327 495 H CB 0.120 29.794 29.762 -0.147 0.000 1.383 495 H HN 0.213 nan 8.280 nan 0.000 0.508 496 R N 0.077 120.489 120.500 -0.147 0.000 2.090 496 R HA -0.046 4.293 4.340 -0.002 0.000 0.228 496 R C 2.509 178.818 176.300 0.016 0.000 1.110 496 R CA 0.793 56.814 56.100 -0.132 0.000 0.973 496 R CB -0.628 29.546 30.300 -0.210 0.000 0.869 496 R HN 0.189 nan 8.270 nan 0.000 0.440 497 S N -0.573 115.197 115.700 0.117 0.000 2.406 497 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 497 S C 1.684 176.366 174.600 0.136 0.000 1.030 497 S CA 0.742 59.038 58.200 0.160 0.000 0.958 497 S CB 0.115 63.434 63.200 0.198 0.000 0.811 497 S HN 0.437 nan 8.310 nan 0.000 0.489 498 C N 0.959 120.290 119.300 0.052 0.000 3.230 498 C HA 0.664 5.123 4.460 -0.002 0.000 0.300 498 C C 1.070 176.023 174.990 -0.062 0.000 1.292 498 C CA -0.274 58.737 59.018 -0.012 0.000 1.707 498 C CB -0.717 26.978 27.740 -0.076 0.000 2.181 498 C HN 0.773 nan 8.230 nan 0.000 0.655 499 G N 1.152 109.923 108.800 -0.048 0.000 2.770 499 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.686 499 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.686 499 G C 0.425 175.226 174.900 -0.164 0.000 1.180 499 G CA 0.067 45.109 45.100 -0.097 0.000 0.767 499 G HN 0.456 nan 8.290 nan 0.000 0.646 500 T N -1.710 112.680 114.554 -0.274 0.000 2.977 500 T HA 0.074 4.423 4.350 -0.002 0.000 0.271 500 T C 1.882 176.350 174.700 -0.386 0.000 1.105 500 T CA 2.147 63.892 62.100 -0.593 0.000 1.116 500 T CB 0.037 68.623 68.868 -0.470 0.000 0.878 500 T HN 0.948 nan 8.240 nan 0.000 0.509 501 S N -0.504 115.072 115.700 -0.207 0.000 2.593 501 S HA 0.220 4.689 4.470 -0.002 0.000 0.236 501 S C 1.783 176.309 174.600 -0.123 0.000 0.991 501 S CA -0.281 57.844 58.200 -0.125 0.000 0.963 501 S CB -0.308 62.837 63.200 -0.091 0.000 0.865 501 S HN 0.699 nan 8.310 nan 0.000 0.488 502 C N 1.386 120.567 119.300 -0.198 0.000 2.413 502 C HA 0.074 4.533 4.460 -0.002 0.000 0.276 502 C C 0.322 175.056 174.990 -0.427 0.000 1.236 502 C CA 0.866 59.653 59.018 -0.386 0.000 1.735 502 C CB -0.828 26.545 27.740 -0.612 0.000 2.031 502 C HN 0.407 nan 8.230 nan 0.000 0.474 503 F N 0.462 120.418 119.950 0.009 0.000 2.538 503 F HA 0.437 4.963 4.527 -0.002 0.000 0.325 503 F C 0.001 175.797 175.800 -0.006 0.000 1.066 503 F CA -1.149 56.840 58.000 -0.020 0.000 0.946 503 F CB 0.512 39.476 39.000 -0.060 0.000 1.199 503 F HN 0.083 nan 8.300 nan 0.000 0.473 504 E N 2.024 122.333 120.200 0.181 0.000 2.351 504 E HA 0.030 4.379 4.350 -0.002 0.000 0.266 504 E C 1.058 177.717 176.600 0.097 0.000 1.031 504 E CA -0.212 56.242 56.400 0.090 0.000 0.911 504 E CB 0.679 30.401 29.700 0.037 0.000 0.986 504 E HN 0.731 nan 8.360 nan 0.000 0.446 505 L N 5.451 126.743 121.223 0.116 0.000 2.021 505 L HA -0.255 4.084 4.340 -0.002 0.000 0.215 505 L C 2.074 178.994 176.870 0.084 0.000 1.074 505 L CA 2.409 57.340 54.840 0.152 0.000 0.760 505 L CB -0.464 41.697 42.059 0.170 0.000 0.889 505 L HN 0.814 nan 8.230 nan 0.000 0.433 506 E N -0.739 119.472 120.200 0.019 0.000 2.077 506 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 506 E C 2.146 178.550 176.600 -0.327 0.000 0.989 506 E CA 1.516 57.832 56.400 -0.139 0.000 0.800 506 E CB -0.045 29.549 29.700 -0.177 0.000 0.746 506 E HN 0.535 nan 8.360 nan 0.000 0.452 507 K N 0.089 120.353 120.400 -0.228 0.000 2.097 507 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 507 K C 2.238 178.708 176.600 -0.217 0.000 1.050 507 K CA 0.961 57.091 56.287 -0.263 0.000 0.938 507 K CB -0.183 32.216 32.500 -0.169 0.000 0.718 507 K HN 0.135 nan 8.250 nan 0.000 0.442 508 L N 1.214 122.364 121.223 -0.120 0.000 2.046 508 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 508 L C 2.059 178.954 176.870 0.041 0.000 1.077 508 L CA 1.732 56.531 54.840 -0.069 0.000 0.747 508 L CB -0.506 41.580 42.059 0.044 0.000 0.896 508 L HN 0.183 nan 8.230 nan 0.000 0.432 509 C N -0.416 118.907 119.300 0.037 0.000 2.446 509 C HA -0.089 4.370 4.460 -0.002 0.000 0.277 509 C C 2.781 177.787 174.990 0.026 0.000 1.275 509 C CA 0.640 59.725 59.018 0.113 0.000 1.727 509 C CB -1.018 26.868 27.740 0.243 0.000 2.010 509 C HN 0.502 nan 8.230 nan 0.000 0.486 510 R N -0.176 120.169 120.500 -0.259 0.000 2.073 510 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 510 R C 2.133 178.215 176.300 -0.362 0.000 1.134 510 R CA 1.717 57.508 56.100 -0.515 0.000 0.952 510 R CB -0.737 28.896 30.300 -1.113 0.000 0.850 510 R HN 0.572 nan 8.270 nan 0.000 0.433 511 F N 1.726 121.439 119.950 -0.395 0.000 2.069 511 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 511 F C 2.109 177.880 175.800 -0.048 0.000 1.113 511 F CA 1.561 59.479 58.000 -0.137 0.000 1.214 511 F CB -0.242 38.649 39.000 -0.182 0.000 0.978 511 F HN -0.107 nan 8.300 nan 0.000 0.474 512 I N -0.326 120.318 120.570 0.123 0.000 2.163 512 I HA -0.358 3.811 4.170 -0.002 0.000 0.243 512 I C 2.294 178.343 176.117 -0.112 0.000 1.085 512 I CA 1.191 62.531 61.300 0.067 0.000 1.347 512 I CB -0.461 37.683 38.000 0.240 0.000 1.044 512 I HN 0.188 nan 8.210 nan 0.000 0.408 513 M N -0.247 119.309 119.600 -0.072 0.000 2.296 513 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 513 M C 2.418 178.613 176.300 -0.174 0.000 1.064 513 M CA 1.420 56.639 55.300 -0.135 0.000 1.109 513 M CB -1.279 31.321 32.600 0.001 0.000 1.396 513 M HN 0.112 nan 8.290 nan 0.000 0.430 514 S N 0.168 115.794 115.700 -0.123 0.000 2.414 514 S HA -0.018 4.451 4.470 -0.002 0.000 0.227 514 S C 2.161 176.622 174.600 -0.230 0.000 1.022 514 S CA 0.579 58.715 58.200 -0.107 0.000 0.958 514 S CB -0.072 63.158 63.200 0.050 0.000 0.797 514 S HN 0.241 nan 8.310 nan 0.000 0.493 515 V N 2.355 122.066 119.914 -0.338 0.000 2.343 515 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 515 V C 2.430 178.426 176.094 -0.162 0.000 1.051 515 V CA 1.803 63.933 62.300 -0.285 0.000 1.036 515 V CB -0.507 31.142 31.823 -0.290 0.000 0.654 515 V HN 0.458 nan 8.190 nan 0.000 0.451 516 K N 0.410 120.514 120.400 -0.494 0.000 2.063 516 K HA -0.266 4.053 4.320 -0.002 0.000 0.208 516 K C 2.218 178.597 176.600 -0.369 0.000 1.048 516 K CA 1.967 57.712 56.287 -0.903 0.000 0.928 516 K CB -0.199 31.348 32.500 -1.589 0.000 0.713 516 K HN 0.329 nan 8.250 nan 0.000 0.442 517 K N 0.149 120.384 120.400 -0.275 0.000 2.439 517 K HA -0.021 4.298 4.320 -0.002 0.000 0.197 517 K C 0.872 177.421 176.600 -0.085 0.000 1.041 517 K CA 0.727 56.924 56.287 -0.151 0.000 0.970 517 K CB 0.165 32.591 32.500 -0.123 0.000 0.773 517 K HN 0.225 nan 8.250 nan 0.000 0.479 518 N N -0.267 118.376 118.700 -0.095 0.000 2.230 518 N HA -0.005 4.734 4.740 -0.002 0.000 0.202 518 N C -0.903 174.525 175.510 -0.137 0.000 1.119 518 N CA 0.147 53.132 53.050 -0.108 0.000 0.851 518 N CB 0.491 38.880 38.487 -0.163 0.000 0.990 518 N HN 0.077 nan 8.380 nan 0.000 0.497 519 Y N 1.224 121.514 120.300 -0.017 0.000 2.334 519 Y HA 0.297 4.846 4.550 -0.002 0.000 0.328 519 Y C 0.934 176.866 175.900 0.054 0.000 1.130 519 Y CA -0.539 57.593 58.100 0.052 0.000 1.163 519 Y CB 1.096 39.627 38.460 0.117 0.000 1.207 519 Y HN -0.297 nan 8.280 nan 0.000 0.471 520 R N 1.825 122.460 120.500 0.225 0.000 2.543 520 R HA 0.390 4.729 4.340 -0.002 0.000 0.268 520 R C -0.221 176.176 176.300 0.161 0.000 1.067 520 R CA -0.959 55.238 56.100 0.161 0.000 1.142 520 R CB 0.681 31.070 30.300 0.148 0.000 1.110 520 R HN 0.616 nan 8.270 nan 0.000 0.549 521 R N 1.414 121.984 120.500 0.116 0.000 4.556 521 R HA 0.080 4.419 4.340 -0.002 0.000 0.197 521 R C 0.052 176.404 176.300 0.087 0.000 1.791 521 R CA -0.193 55.966 56.100 0.098 0.000 1.526 521 R CB -0.420 29.923 30.300 0.073 0.000 1.410 521 R HN 0.326 nan 8.270 nan 0.000 0.826 522 V N -2.306 117.665 119.914 0.095 0.000 2.973 522 V HA 0.388 4.507 4.120 -0.002 0.000 0.314 522 V C -1.860 174.253 176.094 0.031 0.000 1.066 522 V CA -2.129 60.212 62.300 0.069 0.000 1.021 522 V CB 1.585 33.466 31.823 0.097 0.000 1.076 522 V HN 0.110 nan 8.190 nan 0.000 0.462 523 P HA -0.075 nan 4.420 nan 0.000 0.217 523 P C 0.653 177.935 177.300 -0.030 0.000 1.150 523 P CA 1.748 64.837 63.100 -0.018 0.000 0.832 523 P CB 0.047 31.719 31.700 -0.047 0.000 0.787 524 Y N -2.321 117.827 120.300 -0.253 0.000 2.784 524 Y HA 0.215 4.764 4.550 -0.002 0.000 0.267 524 Y C 0.622 176.210 175.900 -0.521 0.000 1.117 524 Y CA 0.162 58.002 58.100 -0.434 0.000 1.231 524 Y CB -0.269 37.793 38.460 -0.662 0.000 1.441 524 Y HN -0.155 nan 8.280 nan 0.000 0.469 525 H N 2.270 121.063 119.070 -0.461 0.000 2.966 525 H HA 0.225 4.780 4.556 -0.002 0.000 0.217 525 H C -0.653 174.593 175.328 -0.136 0.000 1.906 525 H CA -0.058 55.679 56.048 -0.518 0.000 1.351 525 H CB -0.877 28.441 29.762 -0.740 0.000 1.722 525 H HN 0.393 nan 8.280 nan 0.000 0.562 526 N N -1.533 117.093 118.700 -0.124 0.000 3.002 526 N HA -0.006 4.733 4.740 -0.002 0.000 0.331 526 N C 0.934 176.275 175.510 -0.282 0.000 1.384 526 N CA -1.150 51.905 53.050 0.009 0.000 0.780 526 N CB 0.194 38.696 38.487 0.025 0.000 1.492 526 N HN 0.366 nan 8.380 nan 0.000 0.608 527 W N 0.296 121.364 121.300 -0.387 0.000 2.342 527 W HA -0.186 4.473 4.660 -0.002 0.000 0.297 527 W C 1.382 177.605 176.519 -0.495 0.000 1.213 527 W CA 1.666 58.695 57.345 -0.527 0.000 1.251 527 W CB 0.069 29.459 29.460 -0.117 0.000 1.136 527 W HN 0.692 nan 8.180 nan 0.000 0.526 528 K N -0.238 119.869 120.400 -0.489 0.000 2.057 528 K HA -0.325 3.994 4.320 -0.002 0.000 0.207 528 K C 2.111 178.211 176.600 -0.833 0.000 1.049 528 K CA 2.113 57.805 56.287 -0.992 0.000 0.931 528 K CB -0.781 31.361 32.500 -0.597 0.000 0.714 528 K HN 0.157 nan 8.250 nan 0.000 0.440 529 H N 0.228 118.878 119.070 -0.699 0.000 2.319 529 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 529 H C 1.654 176.660 175.328 -0.538 0.000 1.092 529 H CA 2.138 57.801 56.048 -0.641 0.000 1.302 529 H CB -0.364 28.931 29.762 -0.778 0.000 1.373 529 H HN 0.331 nan 8.280 nan 0.000 0.497 530 A N 0.016 122.380 122.820 -0.759 0.000 1.883 530 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 530 A C 2.719 179.916 177.584 -0.645 0.000 1.186 530 A CA 2.116 53.742 52.037 -0.685 0.000 0.624 530 A CB -1.030 17.460 19.000 -0.850 0.000 0.822 530 A HN 0.347 nan 8.150 nan 0.000 0.444 531 V N -0.513 118.855 119.914 -0.910 0.000 2.515 531 V HA -0.179 3.940 4.120 -0.002 0.000 0.250 531 V C 2.655 178.477 176.094 -0.454 0.000 1.058 531 V CA 2.264 64.120 62.300 -0.740 0.000 1.064 531 V CB -1.219 29.981 31.823 -1.039 0.000 0.675 531 V HN 0.598 nan 8.190 nan 0.000 0.461 532 T N 0.218 114.457 114.554 -0.525 0.000 2.746 532 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 532 T C 1.970 176.576 174.700 -0.156 0.000 1.039 532 T CA 1.670 63.588 62.100 -0.302 0.000 1.142 532 T CB -0.168 68.511 68.868 -0.316 0.000 0.866 532 T HN 0.300 nan 8.240 nan 0.000 0.444 533 V N 1.623 121.369 119.914 -0.281 0.000 2.358 533 V HA -0.119 4.000 4.120 -0.002 0.000 0.246 533 V C 2.863 178.904 176.094 -0.089 0.000 1.047 533 V CA 1.574 63.748 62.300 -0.211 0.000 1.035 533 V CB -1.164 30.437 31.823 -0.370 0.000 0.658 533 V HN 0.510 nan 8.190 nan 0.000 0.452 534 A N -0.541 122.244 122.820 -0.058 0.000 1.933 534 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 534 A C 2.267 179.927 177.584 0.127 0.000 1.175 534 A CA 1.940 54.035 52.037 0.098 0.000 0.628 534 A CB -0.884 18.254 19.000 0.230 0.000 0.814 534 A HN 0.720 nan 8.150 nan 0.000 0.444 535 H N -0.835 118.267 119.070 0.053 0.000 2.387 535 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 535 H C 2.224 177.648 175.328 0.160 0.000 1.090 535 H CA 1.927 58.046 56.048 0.118 0.000 1.332 535 H CB -0.498 29.329 29.762 0.110 0.000 1.386 535 H HN 0.491 nan 8.280 nan 0.000 0.516 536 C N 0.870 120.134 119.300 -0.061 0.000 2.425 536 C HA -0.145 4.314 4.460 -0.002 0.000 0.277 536 C C 2.950 177.922 174.990 -0.029 0.000 1.280 536 C CA 1.262 60.264 59.018 -0.026 0.000 1.744 536 C CB -1.151 26.651 27.740 0.102 0.000 1.989 536 C HN 0.665 nan 8.230 nan 0.000 0.491 537 M N -0.190 119.400 119.600 -0.017 0.000 2.117 537 M HA -0.101 4.378 4.480 -0.002 0.000 0.262 537 M C 1.921 178.199 176.300 -0.037 0.000 1.065 537 M CA 1.972 57.258 55.300 -0.022 0.000 1.114 537 M CB -1.347 31.249 32.600 -0.007 0.000 1.361 537 M HN 0.592 nan 8.290 nan 0.000 0.408 538 Y N 0.604 120.810 120.300 -0.156 0.000 2.128 538 Y HA -0.194 4.355 4.550 -0.002 0.000 0.284 538 Y C 2.145 177.910 175.900 -0.225 0.000 1.154 538 Y CA 2.388 60.386 58.100 -0.171 0.000 1.149 538 Y CB -0.903 37.457 38.460 -0.167 0.000 0.976 538 Y HN 0.305 nan 8.280 nan 0.000 0.505 539 A N 0.308 122.899 122.820 -0.381 0.000 1.933 539 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 539 A C 2.337 179.678 177.584 -0.406 0.000 1.175 539 A CA 1.904 53.580 52.037 -0.602 0.000 0.628 539 A CB -1.108 17.426 19.000 -0.777 0.000 0.814 539 A HN 0.592 nan 8.150 nan 0.000 0.444 540 I N -0.383 120.150 120.570 -0.062 0.000 2.179 540 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 540 I C 2.380 178.486 176.117 -0.017 0.000 1.088 540 I CA 1.114 62.483 61.300 0.114 0.000 1.357 540 I CB -0.336 37.725 38.000 0.101 0.000 1.051 540 I HN 0.297 nan 8.210 nan 0.000 0.409 541 L N -0.116 121.025 121.223 -0.136 0.000 2.046 541 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 541 L C 2.752 179.587 176.870 -0.059 0.000 1.077 541 L CA 1.163 55.931 54.840 -0.121 0.000 0.747 541 L CB -0.710 41.251 42.059 -0.164 0.000 0.896 541 L HN 0.311 nan 8.230 nan 0.000 0.432 542 Q N 0.028 119.677 119.800 -0.252 0.000 2.135 542 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 542 Q C 1.837 177.772 176.000 -0.107 0.000 0.981 542 Q CA 1.301 56.951 55.803 -0.255 0.000 0.856 542 Q CB -0.414 27.992 28.738 -0.555 0.000 0.902 542 Q HN 0.585 nan 8.270 nan 0.000 0.425 543 N N 0.547 119.196 118.700 -0.085 0.000 2.463 543 N HA -0.025 4.714 4.740 -0.002 0.000 0.181 543 N C 0.241 175.810 175.510 0.099 0.000 1.078 543 N CA 0.404 53.466 53.050 0.020 0.000 0.902 543 N CB 0.249 38.796 38.487 0.100 0.000 0.970 543 N HN 0.276 nan 8.380 nan 0.000 0.451 544 N N -0.313 118.472 118.700 0.142 0.000 2.466 544 N HA -0.013 4.726 4.740 -0.002 0.000 0.272 544 N C 0.731 176.389 175.510 0.248 0.000 1.455 544 N CA -0.187 52.983 53.050 0.200 0.000 0.875 544 N CB 0.465 39.138 38.487 0.309 0.000 1.372 544 N HN 0.274 nan 8.380 nan 0.000 0.492 545 H N 2.170 121.296 119.070 0.094 0.000 2.260 545 H HA -0.168 4.387 4.556 -0.002 0.000 0.288 545 H C 1.442 176.832 175.328 0.102 0.000 1.094 545 H CA 2.790 58.891 56.048 0.087 0.000 1.197 545 H CB 0.278 30.042 29.762 0.004 0.000 1.346 545 H HN 0.265 nan 8.280 nan 0.000 0.486 546 T N -0.982 113.638 114.554 0.111 0.000 3.163 546 T HA 0.035 4.384 4.350 -0.002 0.000 0.260 546 T C 2.225 176.868 174.700 -0.094 0.000 1.156 546 T CA 0.338 62.446 62.100 0.013 0.000 1.072 546 T CB -0.356 68.545 68.868 0.055 0.000 0.937 546 T HN 0.248 nan 8.240 nan 0.000 0.528 547 L N -0.767 120.351 121.223 -0.174 0.000 2.395 547 L HA 0.329 4.668 4.340 -0.002 0.000 0.218 547 L C -0.094 176.331 176.870 -0.741 0.000 1.130 547 L CA 0.442 55.001 54.840 -0.468 0.000 0.826 547 L CB 0.032 41.705 42.059 -0.643 0.000 0.941 547 L HN 0.278 nan 8.230 nan 0.000 0.451 548 F N -1.025 118.870 119.950 -0.093 0.000 2.508 548 F HA 0.282 4.807 4.527 -0.002 0.000 0.325 548 F C 0.932 176.653 175.800 -0.131 0.000 1.090 548 F CA -1.178 56.762 58.000 -0.100 0.000 0.945 548 F CB 1.243 40.182 39.000 -0.101 0.000 1.156 548 F HN -0.217 nan 8.300 nan 0.000 0.463 549 T N -2.282 112.316 114.554 0.074 0.000 2.813 549 T HA 0.091 4.440 4.350 -0.002 0.000 0.297 549 T C 0.737 175.438 174.700 0.002 0.000 1.036 549 T CA -0.656 61.451 62.100 0.012 0.000 1.044 549 T CB 0.772 69.649 68.868 0.014 0.000 0.993 549 T HN 0.524 nan 8.240 nan 0.000 0.535 550 D N 0.150 120.540 120.400 -0.017 0.000 2.144 550 D HA -0.079 4.560 4.640 -0.002 0.000 0.199 550 D C 1.918 178.220 176.300 0.003 0.000 0.984 550 D CA 0.677 54.665 54.000 -0.021 0.000 0.834 550 D CB -0.295 40.493 40.800 -0.020 0.000 0.955 550 D HN 0.363 nan 8.370 nan 0.000 0.465 551 L N 1.334 122.564 121.223 0.011 0.000 2.046 551 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 551 L C 2.001 178.887 176.870 0.026 0.000 1.077 551 L CA 1.702 56.552 54.840 0.018 0.000 0.747 551 L CB -0.421 41.637 42.059 -0.001 0.000 0.896 551 L HN -0.036 nan 8.230 nan 0.000 0.432 552 E N -1.055 119.166 120.200 0.036 0.000 2.072 552 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 552 E C 2.270 178.885 176.600 0.023 0.000 0.985 552 E CA 1.018 57.445 56.400 0.046 0.000 0.801 552 E CB -0.117 29.656 29.700 0.121 0.000 0.750 552 E HN 0.462 nan 8.360 nan 0.000 0.452 553 R N 1.138 121.648 120.500 0.016 0.000 2.081 553 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 553 R C 2.480 178.826 176.300 0.076 0.000 1.131 553 R CA 1.619 57.715 56.100 -0.007 0.000 0.960 553 R CB -0.300 29.978 30.300 -0.036 0.000 0.856 553 R HN 0.184 nan 8.270 nan 0.000 0.436 554 K N -0.019 120.456 120.400 0.126 0.000 2.103 554 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 554 K C 2.120 178.942 176.600 0.370 0.000 1.052 554 K CA 1.580 58.039 56.287 0.287 0.000 0.945 554 K CB -0.334 32.362 32.500 0.328 0.000 0.722 554 K HN 0.130 nan 8.250 nan 0.000 0.443 555 G N 2.037 110.973 108.800 0.226 0.000 2.402 555 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.216 555 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.216 555 G C 1.574 176.572 174.900 0.164 0.000 1.162 555 G CA 0.624 45.820 45.100 0.160 0.000 0.777 555 G HN 0.163 nan 8.290 nan 0.000 0.539 556 L N -0.186 121.099 121.223 0.103 0.000 2.109 556 L HA 0.086 4.425 4.340 -0.002 0.000 0.207 556 L C 2.873 179.825 176.870 0.137 0.000 1.086 556 L CA 0.355 55.236 54.840 0.069 0.000 0.760 556 L CB -0.357 41.677 42.059 -0.042 0.000 0.910 556 L HN 0.175 nan 8.230 nan 0.000 0.437 557 L N -0.544 120.792 121.223 0.188 0.000 2.046 557 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 557 L C 2.536 179.685 176.870 0.465 0.000 1.077 557 L CA 0.922 55.940 54.840 0.295 0.000 0.747 557 L CB -0.347 41.849 42.059 0.227 0.000 0.896 557 L HN 0.234 nan 8.230 nan 0.000 0.432 558 I N 0.079 120.915 120.570 0.443 0.000 2.252 558 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 558 I C 2.836 179.159 176.117 0.342 0.000 1.102 558 I CA 1.475 63.040 61.300 0.441 0.000 1.385 558 I CB -1.402 36.837 38.000 0.399 0.000 1.064 558 I HN 0.169 nan 8.210 nan 0.000 0.414 559 A N 0.161 123.151 122.820 0.283 0.000 1.908 559 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 559 A C 2.598 180.319 177.584 0.228 0.000 1.181 559 A CA 1.951 54.132 52.037 0.241 0.000 0.627 559 A CB -1.191 17.912 19.000 0.171 0.000 0.818 559 A HN 0.496 nan 8.150 nan 0.000 0.445 560 C N -1.536 117.871 119.300 0.178 0.000 2.429 560 C HA -0.060 4.399 4.460 -0.002 0.000 0.277 560 C C 2.533 177.644 174.990 0.202 0.000 1.262 560 C CA 1.143 60.237 59.018 0.127 0.000 1.733 560 C CB -1.416 26.356 27.740 0.054 0.000 2.010 560 C HN 0.668 nan 8.230 nan 0.000 0.483 561 L N 0.241 121.538 121.223 0.124 0.000 2.141 561 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 561 L C 2.017 178.991 176.870 0.174 0.000 1.094 561 L CA 1.944 56.767 54.840 -0.029 0.000 0.763 561 L CB -0.401 41.432 42.059 -0.377 0.000 0.908 561 L HN 0.411 nan 8.230 nan 0.000 0.437 562 C N -0.679 118.759 119.300 0.230 0.000 2.906 562 C HA 0.110 4.569 4.460 -0.002 0.000 0.274 562 C C 2.407 177.478 174.990 0.135 0.000 1.257 562 C CA 0.031 59.169 59.018 0.201 0.000 1.695 562 C CB -1.482 26.380 27.740 0.203 0.000 1.958 562 C HN 0.671 nan 8.230 nan 0.000 0.619 563 H N 0.151 119.288 119.070 0.111 0.000 2.489 563 H HA -0.081 4.474 4.556 -0.002 0.000 0.295 563 H C 0.053 175.270 175.328 -0.185 0.000 1.082 563 H CA 1.475 57.552 56.048 0.049 0.000 1.295 563 H CB -0.192 29.605 29.762 0.059 0.000 1.380 563 H HN 0.323 nan 8.280 nan 0.000 0.548 564 D N 0.765 120.691 120.400 -0.790 0.000 2.623 564 D HA 0.215 4.854 4.640 -0.002 0.000 0.252 564 D C 0.177 176.099 176.300 -0.629 0.000 1.294 564 D CA -0.368 53.051 54.000 -0.967 0.000 0.824 564 D CB 0.251 40.843 40.800 -0.348 0.000 1.070 564 D HN 0.243 nan 8.370 nan 0.000 0.487 565 L N 1.109 121.985 121.223 -0.578 0.000 2.578 565 L HA -0.087 4.252 4.340 -0.002 0.000 0.279 565 L C 0.910 177.672 176.870 -0.181 0.000 1.227 565 L CA 0.628 55.072 54.840 -0.661 0.000 0.900 565 L CB 0.209 42.035 42.059 -0.387 0.000 1.144 565 L HN 0.093 nan 8.230 nan 0.000 0.496 566 D N 0.814 121.057 120.400 -0.263 0.000 2.945 566 D HA -0.263 4.376 4.640 -0.002 0.000 0.225 566 D C 0.324 176.737 176.300 0.188 0.000 1.158 566 D CA 0.703 54.712 54.000 0.015 0.000 0.805 566 D CB -0.891 39.951 40.800 0.069 0.000 1.098 566 D HN 0.517 nan 8.370 nan 0.000 0.426 567 H N 0.176 119.329 119.070 0.139 0.000 2.848 567 H HA 0.243 4.798 4.556 -0.002 0.000 0.341 567 H C 1.098 176.506 175.328 0.134 0.000 1.060 567 H CA 0.578 56.744 56.048 0.196 0.000 1.444 567 H CB 0.728 30.575 29.762 0.142 0.000 1.446 567 H HN 0.088 nan 8.280 nan 0.000 0.583 568 R N 1.994 122.614 120.500 0.199 0.000 2.362 568 R HA 0.181 4.520 4.340 -0.002 0.000 0.227 568 R C 1.339 177.844 176.300 0.341 0.000 0.905 568 R CA 0.502 56.758 56.100 0.259 0.000 1.067 568 R CB 0.460 30.874 30.300 0.190 0.000 1.078 568 R HN 0.928 nan 8.270 nan 0.000 0.516 569 G N -0.368 108.705 108.800 0.455 0.000 2.141 569 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.231 569 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.231 569 G C -0.261 174.511 174.900 -0.214 0.000 0.984 569 G CA -0.417 44.758 45.100 0.126 0.000 0.660 569 G HN 0.206 nan 8.290 nan 0.000 0.525 570 F N 1.718 121.688 119.950 0.032 0.000 2.495 570 F HA 0.681 5.207 4.527 -0.002 0.000 0.327 570 F C 0.924 176.720 175.800 -0.007 0.000 1.103 570 F CA -0.344 57.610 58.000 -0.077 0.000 0.949 570 F CB 1.996 40.845 39.000 -0.252 0.000 1.142 570 F HN 0.254 nan 8.300 nan 0.000 0.457 571 S N 1.370 117.216 115.700 0.245 0.000 2.645 571 S HA 0.208 4.677 4.470 -0.002 0.000 0.266 571 S C 0.874 175.600 174.600 0.210 0.000 1.258 571 S CA -0.702 57.631 58.200 0.222 0.000 0.990 571 S CB 0.771 64.111 63.200 0.234 0.000 0.967 571 S HN 0.615 nan 8.310 nan 0.000 0.556 572 N N 1.195 119.990 118.700 0.159 0.000 2.223 572 N HA -0.070 4.669 4.740 -0.002 0.000 0.185 572 N C 1.854 177.450 175.510 0.144 0.000 1.016 572 N CA 1.329 54.456 53.050 0.128 0.000 0.863 572 N CB -0.934 37.621 38.487 0.113 0.000 0.983 572 N HN 0.635 nan 8.380 nan 0.000 0.429 573 S N 0.171 115.969 115.700 0.163 0.000 2.359 573 S HA -0.172 4.296 4.470 -0.002 0.000 0.224 573 S C 1.776 176.482 174.600 0.178 0.000 1.035 573 S CA 0.933 59.216 58.200 0.137 0.000 1.018 573 S CB -0.415 62.866 63.200 0.136 0.000 0.876 573 S HN 0.466 nan 8.310 nan 0.000 0.448 574 Y N 2.024 122.432 120.300 0.180 0.000 2.163 574 Y HA -0.061 4.489 4.550 -0.001 0.000 0.288 574 Y C 1.990 178.050 175.900 0.267 0.000 1.136 574 Y CA 1.331 59.618 58.100 0.311 0.000 1.147 574 Y CB -0.370 38.345 38.460 0.426 0.000 0.987 574 Y HN 0.126 nan 8.280 nan 0.000 0.509 575 L N -0.137 121.293 121.223 0.344 0.000 2.079 575 L HA -0.296 4.043 4.340 -0.002 0.000 0.210 575 L C 2.381 179.309 176.870 0.096 0.000 1.081 575 L CA 1.779 56.736 54.840 0.193 0.000 0.752 575 L CB -0.604 41.508 42.059 0.088 0.000 0.896 575 L HN 0.356 nan 8.230 nan 0.000 0.433 576 Q N -0.487 119.340 119.800 0.045 0.000 2.163 576 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 576 Q C 2.145 178.068 176.000 -0.128 0.000 0.954 576 Q CA 0.826 56.620 55.803 -0.016 0.000 0.851 576 Q CB 0.035 28.773 28.738 -0.001 0.000 0.928 576 Q HN 0.165 nan 8.270 nan 0.000 0.459 577 K N 0.770 121.022 120.400 -0.247 0.000 2.097 577 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 577 K C 0.594 176.714 176.600 -0.799 0.000 1.049 577 K CA 1.362 57.307 56.287 -0.569 0.000 0.933 577 K CB -0.021 31.995 32.500 -0.807 0.000 0.717 577 K HN 0.108 nan 8.250 nan 0.000 0.442 578 F N 1.186 121.014 119.950 -0.203 0.000 2.684 578 F HA 0.224 4.751 4.527 -0.001 0.000 0.298 578 F C -0.340 175.392 175.800 -0.113 0.000 1.120 578 F CA -0.530 57.348 58.000 -0.203 0.000 1.332 578 F CB 0.272 39.046 39.000 -0.377 0.000 0.986 578 F HN -0.047 nan 8.300 nan 0.000 0.524 579 D N 0.627 121.030 120.400 0.004 0.000 2.686 579 D HA -0.278 4.361 4.640 -0.002 0.000 0.235 579 D C 0.294 176.616 176.300 0.036 0.000 1.160 579 D CA 0.656 54.663 54.000 0.011 0.000 0.645 579 D CB -1.450 39.341 40.800 -0.015 0.000 1.039 579 D HN 0.435 nan 8.370 nan 0.000 0.423 580 H N -0.171 118.894 119.070 -0.009 0.000 2.771 580 H HA 0.053 4.608 4.556 -0.002 0.000 0.364 580 H C -1.398 173.901 175.328 -0.049 0.000 1.133 580 H CA -0.816 55.218 56.048 -0.023 0.000 1.423 580 H CB 1.056 30.814 29.762 -0.007 0.000 1.425 580 H HN -0.113 nan 8.280 nan 0.000 0.606 581 P HA -0.158 nan 4.420 nan 0.000 0.216 581 P C 1.828 179.110 177.300 -0.029 0.000 1.150 581 P CA 1.158 64.145 63.100 -0.188 0.000 0.843 581 P CB 0.161 31.686 31.700 -0.293 0.000 0.787 582 L N -1.395 119.962 121.223 0.224 0.000 2.131 582 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 582 L C 2.355 179.260 176.870 0.058 0.000 1.092 582 L CA 1.405 56.300 54.840 0.091 0.000 0.759 582 L CB -0.968 41.141 42.059 0.083 0.000 0.903 582 L HN -0.021 nan 8.230 nan 0.000 0.435 583 A N -0.286 122.589 122.820 0.093 0.000 2.014 583 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 583 A C 2.472 180.066 177.584 0.015 0.000 1.163 583 A CA 1.358 53.435 52.037 0.066 0.000 0.652 583 A CB -0.392 18.646 19.000 0.063 0.000 0.808 583 A HN 0.386 nan 8.150 nan 0.000 0.449 584 A N -0.653 122.150 122.820 -0.028 0.000 1.930 584 A HA 0.123 4.442 4.320 -0.002 0.000 0.215 584 A C 2.041 179.564 177.584 -0.101 0.000 1.176 584 A CA 1.464 53.467 52.037 -0.057 0.000 0.632 584 A CB -0.444 18.513 19.000 -0.071 0.000 0.819 584 A HN 0.538 nan 8.150 nan 0.000 0.445 585 L N -1.746 119.354 121.223 -0.205 0.000 2.072 585 L HA 0.065 4.404 4.340 -0.002 0.000 0.205 585 L C -0.276 176.366 176.870 -0.380 0.000 1.079 585 L CA 1.330 55.929 54.840 -0.403 0.000 0.752 585 L CB -0.286 41.335 42.059 -0.730 0.000 0.906 585 L HN 0.385 nan 8.230 nan 0.000 0.436 586 Y N -0.496 119.819 120.300 0.024 0.000 2.555 586 Y HA 0.290 4.839 4.550 -0.002 0.000 0.326 586 Y C 1.594 177.508 175.900 0.023 0.000 0.984 586 Y CA -0.573 57.544 58.100 0.029 0.000 1.298 586 Y CB 0.394 38.875 38.460 0.035 0.000 1.094 586 Y HN 0.091 nan 8.280 nan 0.000 0.500 587 S N 0.497 116.283 115.700 0.143 0.000 2.374 587 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 587 S C 0.878 175.530 174.600 0.086 0.000 1.037 587 S CA 1.546 59.797 58.200 0.086 0.000 1.024 587 S CB -0.486 62.749 63.200 0.058 0.000 0.861 587 S HN 0.648 nan 8.310 nan 0.000 0.456 588 T N -2.809 111.803 114.554 0.097 0.000 2.916 588 T HA 0.644 4.993 4.350 -0.002 0.000 0.292 588 T C -0.022 174.726 174.700 0.080 0.000 1.064 588 T CA -0.183 61.964 62.100 0.078 0.000 1.011 588 T CB 1.451 70.355 68.868 0.061 0.000 1.152 588 T HN 0.351 nan 8.240 nan 0.000 0.510 589 S N 0.639 116.382 115.700 0.072 0.000 3.491 589 S HA -0.206 4.263 4.470 -0.002 0.000 0.371 589 S C 1.416 176.037 174.600 0.036 0.000 0.980 589 S CA 0.888 59.124 58.200 0.061 0.000 1.204 589 S CB -2.256 60.971 63.200 0.044 0.000 0.915 589 S HN 0.938 nan 8.310 nan 0.000 0.482 590 T N 1.788 116.383 114.554 0.068 0.000 2.580 590 T HA -0.197 4.152 4.350 -0.002 0.000 0.265 590 T C 2.003 176.697 174.700 -0.010 0.000 1.063 590 T CA 1.695 63.850 62.100 0.092 0.000 1.170 590 T CB -0.208 68.725 68.868 0.107 0.000 0.863 590 T HN 0.414 nan 8.240 nan 0.000 0.418 591 M N 0.866 120.428 119.600 -0.064 0.000 2.159 591 M HA -0.043 4.436 4.480 -0.002 0.000 0.263 591 M C 2.199 178.246 176.300 -0.421 0.000 1.063 591 M CA 1.479 56.623 55.300 -0.261 0.000 1.110 591 M CB -1.220 31.248 32.600 -0.221 0.000 1.374 591 M HN 0.241 nan 8.290 nan 0.000 0.411 592 E N 0.088 120.243 120.200 -0.074 0.000 2.077 592 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 592 E C 2.075 178.648 176.600 -0.044 0.000 0.989 592 E CA 1.048 57.505 56.400 0.096 0.000 0.800 592 E CB -0.310 29.478 29.700 0.147 0.000 0.746 592 E HN 0.554 nan 8.360 nan 0.000 0.452 593 Q N -0.599 119.063 119.800 -0.230 0.000 2.124 593 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 593 Q C 2.010 177.685 176.000 -0.542 0.000 0.977 593 Q CA 1.492 57.020 55.803 -0.460 0.000 0.850 593 Q CB -0.208 28.000 28.738 -0.882 0.000 0.901 593 Q HN 0.415 nan 8.270 nan 0.000 0.429 594 H N 0.391 119.096 119.070 -0.608 0.000 2.357 594 H HA -0.125 4.430 4.556 -0.002 0.000 0.301 594 H C 1.832 177.058 175.328 -0.170 0.000 1.082 594 H CA 1.774 57.640 56.048 -0.303 0.000 1.342 594 H CB 0.016 29.651 29.762 -0.213 0.000 1.389 594 H HN 0.287 nan 8.280 nan 0.000 0.511 595 H N -1.068 117.939 119.070 -0.105 0.000 2.387 595 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 595 H C 2.097 177.387 175.328 -0.062 0.000 1.099 595 H CA 1.435 57.410 56.048 -0.122 0.000 1.315 595 H CB -0.851 28.917 29.762 0.010 0.000 1.380 595 H HN 0.420 nan 8.280 nan 0.000 0.513 596 F N 1.275 121.215 119.950 -0.017 0.000 2.146 596 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 596 F C 2.759 178.536 175.800 -0.039 0.000 1.096 596 F CA 1.326 59.319 58.000 -0.012 0.000 1.275 596 F CB -0.397 38.587 39.000 -0.028 0.000 1.008 596 F HN 0.011 nan 8.300 nan 0.000 0.480 597 S N -0.333 115.259 115.700 -0.179 0.000 2.382 597 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 597 S C 2.057 176.506 174.600 -0.251 0.000 1.027 597 S CA 1.351 59.419 58.200 -0.220 0.000 0.991 597 S CB -0.379 62.811 63.200 -0.017 0.000 0.823 597 S HN 0.507 nan 8.310 nan 0.000 0.469 598 Q N 0.319 119.946 119.800 -0.288 0.000 2.124 598 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 598 Q C 2.338 178.235 176.000 -0.171 0.000 0.977 598 Q CA 1.768 57.425 55.803 -0.243 0.000 0.850 598 Q CB -1.125 27.424 28.738 -0.316 0.000 0.901 598 Q HN 0.578 nan 8.270 nan 0.000 0.429 599 T N 1.041 115.493 114.554 -0.170 0.000 2.674 599 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 599 T C 2.127 176.779 174.700 -0.079 0.000 1.039 599 T CA 1.415 63.469 62.100 -0.076 0.000 1.150 599 T CB -0.297 68.568 68.868 -0.005 0.000 0.864 599 T HN 0.039 nan 8.240 nan 0.000 0.427 600 V N 1.605 121.353 119.914 -0.277 0.000 2.343 600 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 600 V C 2.705 178.767 176.094 -0.053 0.000 1.051 600 V CA 1.807 63.992 62.300 -0.191 0.000 1.036 600 V CB -0.827 30.788 31.823 -0.345 0.000 0.654 600 V HN 0.443 nan 8.190 nan 0.000 0.451 601 S N -0.233 115.430 115.700 -0.062 0.000 2.383 601 S HA -0.107 4.362 4.470 -0.002 0.000 0.229 601 S C 1.851 176.430 174.600 -0.035 0.000 1.030 601 S CA 1.550 59.752 58.200 0.004 0.000 1.002 601 S CB -0.306 62.950 63.200 0.094 0.000 0.829 601 S HN 0.524 nan 8.310 nan 0.000 0.467 602 I N 1.074 121.614 120.570 -0.050 0.000 2.353 602 I HA -0.123 4.046 4.170 -0.002 0.000 0.248 602 I C 1.918 178.068 176.117 0.054 0.000 1.119 602 I CA 0.943 62.188 61.300 -0.092 0.000 1.417 602 I CB -0.310 37.575 38.000 -0.190 0.000 1.078 602 I HN 0.234 nan 8.210 nan 0.000 0.421 603 L N 0.159 121.501 121.223 0.197 0.000 2.191 603 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 603 L C 2.296 179.254 176.870 0.147 0.000 1.103 603 L CA 1.317 56.310 54.840 0.255 0.000 0.769 603 L CB -0.455 41.760 42.059 0.260 0.000 0.908 603 L HN 0.351 nan 8.230 nan 0.000 0.438 604 Q N -0.312 119.529 119.800 0.068 0.000 2.451 604 Q HA 0.081 4.420 4.340 -0.002 0.000 0.206 604 Q C 0.374 176.354 176.000 -0.033 0.000 0.947 604 Q CA 0.036 55.857 55.803 0.030 0.000 0.937 604 Q CB 0.190 28.942 28.738 0.023 0.000 1.025 604 Q HN 0.470 nan 8.270 nan 0.000 0.511 605 L N 1.767 122.919 121.223 -0.118 0.000 2.456 605 L HA 0.049 4.388 4.340 -0.002 0.000 0.272 605 L C 0.647 177.471 176.870 -0.077 0.000 1.189 605 L CA -0.202 54.488 54.840 -0.249 0.000 0.846 605 L CB 0.283 41.903 42.059 -0.733 0.000 1.111 605 L HN 0.169 nan 8.230 nan 0.000 0.475 606 E N 1.950 122.130 120.200 -0.033 0.000 2.558 606 E HA 0.024 4.373 4.350 -0.002 0.000 0.255 606 E C 1.049 177.740 176.600 0.151 0.000 0.968 606 E CA 0.795 57.221 56.400 0.044 0.000 0.939 606 E CB 0.276 29.989 29.700 0.022 0.000 0.921 606 E HN 0.789 nan 8.360 nan 0.000 0.477 607 G N 4.272 113.121 108.800 0.082 0.000 2.166 607 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 607 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 607 G C 0.315 175.201 174.900 -0.022 0.000 0.986 607 G CA 0.794 45.895 45.100 0.002 0.000 0.683 607 G HN 0.787 nan 8.290 nan 0.000 0.527 608 H N -0.693 118.342 119.070 -0.058 0.000 2.705 608 H HA 0.228 4.782 4.556 -0.002 0.000 0.269 608 H C 1.191 176.529 175.328 0.015 0.000 0.998 608 H CA 0.060 56.108 56.048 0.000 0.000 1.193 608 H CB 0.434 30.230 29.762 0.057 0.000 1.485 608 H HN 0.275 nan 8.280 nan 0.000 0.521 609 N N 2.151 120.908 118.700 0.096 0.000 2.605 609 N HA -0.012 4.727 4.740 -0.002 0.000 0.258 609 N C 1.207 176.672 175.510 -0.076 0.000 1.156 609 N CA -0.064 53.015 53.050 0.048 0.000 1.008 609 N CB -0.029 38.528 38.487 0.118 0.000 1.354 609 N HN 0.507 nan 8.380 nan 0.000 0.509 610 I N -1.095 119.254 120.570 -0.369 0.000 2.916 610 I HA -0.060 4.109 4.170 -0.002 0.000 0.267 610 I C 0.423 176.372 176.117 -0.280 0.000 1.263 610 I CA 1.075 62.053 61.300 -0.537 0.000 1.471 610 I CB -0.341 36.870 38.000 -1.316 0.000 1.089 610 I HN 0.156 nan 8.210 nan 0.000 0.468 611 F N 0.669 120.682 119.950 0.106 0.000 2.695 611 F HA 0.207 4.733 4.527 -0.002 0.000 0.303 611 F C 2.331 178.339 175.800 0.347 0.000 1.091 611 F CA -0.270 57.898 58.000 0.281 0.000 1.300 611 F CB 0.126 39.270 39.000 0.240 0.000 1.071 611 F HN -0.053 nan 8.300 nan 0.000 0.578 612 S N -0.166 115.733 115.700 0.332 0.000 2.419 612 S HA -0.183 4.286 4.470 -0.002 0.000 0.235 612 S C 2.169 176.834 174.600 0.108 0.000 1.019 612 S CA 1.911 60.188 58.200 0.127 0.000 0.982 612 S CB -0.576 62.647 63.200 0.037 0.000 0.789 612 S HN 0.525 nan 8.310 nan 0.000 0.490 613 T N 0.097 114.745 114.554 0.158 0.000 3.160 613 T HA 0.243 4.592 4.350 -0.002 0.000 0.257 613 T C 0.547 175.326 174.700 0.131 0.000 1.147 613 T CA 0.044 62.213 62.100 0.115 0.000 1.064 613 T CB -0.442 68.486 68.868 0.100 0.000 0.949 613 T HN 0.170 nan 8.240 nan 0.000 0.526 614 L N 2.878 124.225 121.223 0.208 0.000 2.436 614 L HA 0.333 4.672 4.340 -0.002 0.000 0.265 614 L C 1.132 178.088 176.870 0.143 0.000 1.168 614 L CA -0.842 54.114 54.840 0.194 0.000 0.815 614 L CB 0.617 42.845 42.059 0.281 0.000 1.109 614 L HN 0.324 nan 8.230 nan 0.000 0.462 615 S N 0.105 115.868 115.700 0.105 0.000 2.580 615 S HA -0.017 4.452 4.470 -0.002 0.000 0.266 615 S C 1.273 175.935 174.600 0.103 0.000 1.354 615 S CA -0.175 58.070 58.200 0.076 0.000 1.008 615 S CB 1.111 64.345 63.200 0.056 0.000 0.898 615 S HN 0.765 nan 8.310 nan 0.000 0.555 616 S N 1.107 116.850 115.700 0.071 0.000 2.383 616 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 616 S C 1.977 176.651 174.600 0.124 0.000 1.030 616 S CA 1.331 59.584 58.200 0.088 0.000 1.002 616 S CB -1.427 61.800 63.200 0.045 0.000 0.829 616 S HN 1.120 nan 8.310 nan 0.000 0.467 617 S N 1.691 117.441 115.700 0.085 0.000 2.387 617 S HA 0.017 4.486 4.470 -0.002 0.000 0.226 617 S C 1.810 176.450 174.600 0.067 0.000 1.026 617 S CA 0.736 58.977 58.200 0.068 0.000 0.972 617 S CB -0.601 62.624 63.200 0.042 0.000 0.814 617 S HN 0.642 nan 8.310 nan 0.000 0.477 618 E N -0.136 120.109 120.200 0.075 0.000 2.152 618 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 618 E C 1.736 178.365 176.600 0.049 0.000 0.983 618 E CA 0.924 57.355 56.400 0.052 0.000 0.818 618 E CB -0.250 29.485 29.700 0.059 0.000 0.758 618 E HN 0.724 nan 8.360 nan 0.000 0.467 619 Y N 2.622 122.920 120.300 -0.002 0.000 2.163 619 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 619 Y C 2.303 178.183 175.900 -0.033 0.000 1.136 619 Y CA 2.121 60.215 58.100 -0.011 0.000 1.147 619 Y CB 0.013 38.496 38.460 0.039 0.000 0.987 619 Y HN 0.048 nan 8.280 nan 0.000 0.509 620 E N -0.551 119.704 120.200 0.092 0.000 2.150 620 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 620 E C 1.965 178.523 176.600 -0.069 0.000 0.985 620 E CA 1.463 57.873 56.400 0.016 0.000 0.814 620 E CB -0.544 29.207 29.700 0.085 0.000 0.752 620 E HN 0.616 nan 8.360 nan 0.000 0.466 621 Q N 0.699 120.463 119.800 -0.060 0.000 2.079 621 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 621 Q C 2.415 178.333 176.000 -0.137 0.000 0.974 621 Q CA 1.482 57.242 55.803 -0.072 0.000 0.840 621 Q CB -0.048 28.665 28.738 -0.042 0.000 0.898 621 Q HN 0.207 nan 8.270 nan 0.000 0.430 622 V N 0.782 120.557 119.914 -0.233 0.000 2.427 622 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 622 V C 1.965 177.847 176.094 -0.354 0.000 1.051 622 V CA 1.264 63.356 62.300 -0.347 0.000 1.048 622 V CB -0.199 31.257 31.823 -0.611 0.000 0.666 622 V HN 0.355 nan 8.190 nan 0.000 0.456 623 L N -0.487 120.516 121.223 -0.368 0.000 2.083 623 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 623 L C 2.729 179.568 176.870 -0.051 0.000 1.083 623 L CA 1.482 56.221 54.840 -0.169 0.000 0.752 623 L CB -0.497 41.470 42.059 -0.154 0.000 0.899 623 L HN 0.335 nan 8.230 nan 0.000 0.433 624 E N 0.140 120.280 120.200 -0.100 0.000 2.107 624 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 624 E C 2.261 178.792 176.600 -0.115 0.000 0.982 624 E CA 1.032 57.365 56.400 -0.110 0.000 0.809 624 E CB -0.046 29.609 29.700 -0.076 0.000 0.756 624 E HN 0.505 nan 8.360 nan 0.000 0.459 625 I N 0.726 121.240 120.570 -0.093 0.000 2.179 625 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 625 I C 2.382 178.469 176.117 -0.049 0.000 1.088 625 I CA 0.945 62.207 61.300 -0.063 0.000 1.357 625 I CB -0.228 37.740 38.000 -0.054 0.000 1.051 625 I HN 0.049 nan 8.210 nan 0.000 0.409 626 I N 0.189 120.741 120.570 -0.029 0.000 2.226 626 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 626 I C 2.795 178.909 176.117 -0.004 0.000 1.100 626 I CA 1.220 62.562 61.300 0.069 0.000 1.374 626 I CB -0.405 37.711 38.000 0.193 0.000 1.057 626 I HN 0.192 nan 8.210 nan 0.000 0.413 627 R N 1.565 121.898 120.500 -0.278 0.000 2.070 627 R HA -0.198 4.141 4.340 -0.002 0.000 0.233 627 R C 2.283 178.363 176.300 -0.367 0.000 1.137 627 R CA 1.687 57.300 56.100 -0.813 0.000 0.945 627 R CB -0.067 29.518 30.300 -1.191 0.000 0.845 627 R HN 0.252 nan 8.270 nan 0.000 0.430 628 K N -0.135 120.130 120.400 -0.225 0.000 2.097 628 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 628 K C 2.097 178.660 176.600 -0.061 0.000 1.049 628 K CA 1.403 57.617 56.287 -0.121 0.000 0.933 628 K CB -0.141 32.312 32.500 -0.080 0.000 0.717 628 K HN 0.246 nan 8.250 nan 0.000 0.442 629 A N 1.407 124.205 122.820 -0.038 0.000 1.898 629 A HA -0.128 4.190 4.320 -0.002 0.000 0.216 629 A C 2.119 179.724 177.584 0.034 0.000 1.181 629 A CA 1.233 53.272 52.037 0.002 0.000 0.620 629 A CB -0.510 18.502 19.000 0.019 0.000 0.819 629 A HN 0.159 nan 8.150 nan 0.000 0.442 630 I N -0.039 120.568 120.570 0.062 0.000 2.252 630 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 630 I C 2.091 178.273 176.117 0.109 0.000 1.102 630 I CA 0.767 62.151 61.300 0.140 0.000 1.385 630 I CB -0.274 37.859 38.000 0.222 0.000 1.064 630 I HN 0.226 nan 8.210 nan 0.000 0.414 631 I N 1.313 121.898 120.570 0.025 0.000 2.264 631 I HA -0.254 3.914 4.170 -0.002 0.000 0.248 631 I C 2.816 178.962 176.117 0.047 0.000 1.111 631 I CA 1.527 62.839 61.300 0.021 0.000 1.382 631 I CB -1.515 36.459 38.000 -0.042 0.000 1.060 631 I HN 0.173 nan 8.210 nan 0.000 0.418 632 A N 0.805 123.644 122.820 0.032 0.000 2.070 632 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 632 A C 2.210 179.830 177.584 0.059 0.000 1.159 632 A CA 1.947 54.005 52.037 0.036 0.000 0.656 632 A CB -1.076 17.933 19.000 0.016 0.000 0.800 632 A HN 0.574 nan 8.150 nan 0.000 0.453 633 T N -2.099 112.507 114.554 0.087 0.000 3.163 633 T HA -0.019 4.330 4.350 -0.002 0.000 0.260 633 T C 0.455 175.252 174.700 0.162 0.000 1.156 633 T CA 0.548 62.719 62.100 0.118 0.000 1.072 633 T CB -0.475 68.507 68.868 0.191 0.000 0.937 633 T HN 0.348 nan 8.240 nan 0.000 0.528 634 D N 1.088 121.575 120.400 0.145 0.000 2.344 634 D HA 0.134 4.773 4.640 -0.002 0.000 0.253 634 D C 1.141 177.528 176.300 0.145 0.000 1.255 634 D CA -0.541 53.553 54.000 0.157 0.000 0.894 634 D CB 0.227 41.105 40.800 0.130 0.000 1.067 634 D HN 0.193 nan 8.370 nan 0.000 0.492 635 L N 3.339 124.657 121.223 0.158 0.000 2.263 635 L HA -0.230 4.109 4.340 -0.002 0.000 0.216 635 L C 2.273 179.263 176.870 0.200 0.000 1.111 635 L CA 1.177 56.093 54.840 0.127 0.000 0.773 635 L CB -0.290 41.858 42.059 0.149 0.000 0.906 635 L HN 0.515 nan 8.230 nan 0.000 0.439 636 A N 0.004 122.975 122.820 0.252 0.000 1.978 636 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 636 A C 2.135 179.881 177.584 0.271 0.000 1.170 636 A CA 1.428 53.652 52.037 0.312 0.000 0.636 636 A CB -0.481 18.641 19.000 0.204 0.000 0.810 636 A HN 0.450 nan 8.150 nan 0.000 0.448 637 L N -2.094 119.224 121.223 0.160 0.000 2.418 637 L HA -0.044 4.294 4.340 -0.002 0.000 0.218 637 L C 2.401 179.286 176.870 0.025 0.000 1.125 637 L CA 0.795 55.690 54.840 0.091 0.000 0.835 637 L CB -0.517 41.580 42.059 0.064 0.000 0.953 637 L HN 0.609 nan 8.230 nan 0.000 0.454 638 Y N 0.891 121.119 120.300 -0.121 0.000 2.181 638 Y HA -0.272 4.277 4.550 -0.002 0.000 0.288 638 Y C 2.139 177.867 175.900 -0.287 0.000 1.146 638 Y CA 1.314 59.250 58.100 -0.273 0.000 1.164 638 Y CB -0.558 37.624 38.460 -0.463 0.000 0.982 638 Y HN -0.016 nan 8.280 nan 0.000 0.515 639 F N 0.474 120.166 119.950 -0.430 0.000 2.091 639 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 639 F C 2.735 178.305 175.800 -0.383 0.000 1.103 639 F CA 1.656 59.358 58.000 -0.497 0.000 1.228 639 F CB -1.106 37.803 39.000 -0.153 0.000 0.984 639 F HN 0.155 nan 8.300 nan 0.000 0.477 640 G N -0.798 107.972 108.800 -0.050 0.000 2.408 640 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 640 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 640 G C 1.481 176.304 174.900 -0.129 0.000 1.150 640 G CA 0.846 45.908 45.100 -0.063 0.000 0.776 640 G HN 0.411 nan 8.290 nan 0.000 0.542 641 N N 0.230 118.826 118.700 -0.173 0.000 2.120 641 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 641 N C 2.294 177.684 175.510 -0.200 0.000 1.024 641 N CA 0.665 53.622 53.050 -0.155 0.000 0.852 641 N CB -0.164 38.252 38.487 -0.117 0.000 1.003 641 N HN 0.126 nan 8.380 nan 0.000 0.424 642 R N 1.924 122.203 120.500 -0.369 0.000 2.075 642 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 642 R C 2.112 178.301 176.300 -0.185 0.000 1.126 642 R CA 1.278 57.190 56.100 -0.312 0.000 0.963 642 R CB -0.372 29.591 30.300 -0.562 0.000 0.858 642 R HN 0.242 nan 8.270 nan 0.000 0.435 643 K N 0.161 120.453 120.400 -0.179 0.000 2.063 643 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 643 K C 2.155 178.714 176.600 -0.069 0.000 1.048 643 K CA 1.422 57.653 56.287 -0.093 0.000 0.928 643 K CB 0.020 32.479 32.500 -0.069 0.000 0.713 643 K HN 0.138 nan 8.250 nan 0.000 0.442 644 Q N 0.595 120.346 119.800 -0.082 0.000 2.050 644 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 644 Q C 2.293 178.247 176.000 -0.078 0.000 0.980 644 Q CA 1.400 57.158 55.803 -0.074 0.000 0.840 644 Q CB -0.188 28.502 28.738 -0.080 0.000 0.898 644 Q HN 0.410 nan 8.270 nan 0.000 0.424 645 L N 0.508 121.682 121.223 -0.081 0.000 2.046 645 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 645 L C 2.463 179.335 176.870 0.003 0.000 1.077 645 L CA 1.133 55.937 54.840 -0.060 0.000 0.747 645 L CB -0.345 41.678 42.059 -0.060 0.000 0.896 645 L HN 0.196 nan 8.230 nan 0.000 0.432 646 E N 0.608 120.807 120.200 -0.002 0.000 2.077 646 E HA -0.282 4.066 4.350 -0.002 0.000 0.193 646 E C 2.003 178.653 176.600 0.083 0.000 0.989 646 E CA 1.639 58.071 56.400 0.053 0.000 0.800 646 E CB -0.009 29.701 29.700 0.017 0.000 0.746 646 E HN 0.406 nan 8.360 nan 0.000 0.452 647 E N -0.612 119.603 120.200 0.024 0.000 2.047 647 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 647 E C 2.098 178.699 176.600 0.003 0.000 0.987 647 E CA 1.314 57.720 56.400 0.009 0.000 0.799 647 E CB -0.127 29.565 29.700 -0.013 0.000 0.752 647 E HN 0.330 nan 8.360 nan 0.000 0.449 648 M N -0.314 119.278 119.600 -0.014 0.000 2.149 648 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 648 M C 2.194 178.502 176.300 0.012 0.000 1.064 648 M CA 1.463 56.743 55.300 -0.032 0.000 1.102 648 M CB -0.341 32.180 32.600 -0.132 0.000 1.369 648 M HN 0.256 nan 8.290 nan 0.000 0.408 649 Y N 1.079 121.354 120.300 -0.042 0.000 2.184 649 Y HA -0.205 4.343 4.550 -0.002 0.000 0.290 649 Y C 2.500 178.394 175.900 -0.011 0.000 1.129 649 Y CA 1.527 59.615 58.100 -0.020 0.000 1.144 649 Y CB -0.255 38.194 38.460 -0.018 0.000 0.995 649 Y HN 0.160 nan 8.280 nan 0.000 0.513 650 Q N -0.396 119.347 119.800 -0.096 0.000 2.124 650 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 650 Q C 2.175 178.074 176.000 -0.169 0.000 0.977 650 Q CA 2.259 57.972 55.803 -0.151 0.000 0.850 650 Q CB -0.832 27.909 28.738 0.006 0.000 0.901 650 Q HN 0.686 nan 8.270 nan 0.000 0.429 651 T N -3.659 110.829 114.554 -0.109 0.000 3.100 651 T HA 0.251 4.600 4.350 -0.002 0.000 0.253 651 T C 1.290 175.934 174.700 -0.095 0.000 1.118 651 T CA 0.731 62.782 62.100 -0.082 0.000 1.058 651 T CB 0.231 69.073 68.868 -0.042 0.000 0.953 651 T HN 0.422 nan 8.240 nan 0.000 0.515 652 G N 1.390 110.104 108.800 -0.143 0.000 2.143 652 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.248 652 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.248 652 G C 0.936 175.813 174.900 -0.038 0.000 0.991 652 G CA 0.744 45.773 45.100 -0.119 0.000 0.689 652 G HN 1.136 nan 8.290 nan 0.000 0.522 653 S N -1.322 114.375 115.700 -0.005 0.000 2.524 653 S HA 0.442 4.911 4.470 -0.002 0.000 0.216 653 S C 1.069 175.760 174.600 0.152 0.000 0.987 653 S CA 0.463 58.699 58.200 0.061 0.000 0.909 653 S CB 0.442 63.683 63.200 0.070 0.000 0.781 653 S HN 1.145 nan 8.310 nan 0.000 0.521 654 L N 3.661 124.949 121.223 0.108 0.000 2.559 654 L HA 0.296 4.634 4.340 -0.002 0.000 0.274 654 L C -0.020 176.993 176.870 0.238 0.000 1.205 654 L CA 0.598 55.549 54.840 0.186 0.000 0.907 654 L CB -0.246 41.885 42.059 0.120 0.000 1.153 654 L HN 0.490 nan 8.230 nan 0.000 0.490 655 N N 4.834 123.772 118.700 0.398 0.000 2.558 655 N HA 0.137 4.876 4.740 -0.002 0.000 0.285 655 N C 0.188 175.736 175.510 0.064 0.000 1.112 655 N CA -0.786 52.329 53.050 0.109 0.000 0.857 655 N CB 0.809 39.272 38.487 -0.041 0.000 1.376 655 N HN 0.585 nan 8.380 nan 0.000 0.526 656 L N 2.395 123.640 121.223 0.037 0.000 2.633 656 L HA 0.006 4.345 4.340 -0.002 0.000 0.235 656 L C 1.093 177.941 176.870 -0.037 0.000 1.163 656 L CA 0.821 55.662 54.840 0.002 0.000 0.859 656 L CB -0.970 41.058 42.059 -0.052 0.000 0.973 656 L HN 0.655 nan 8.230 nan 0.000 0.451 657 N N 0.058 118.726 118.700 -0.054 0.000 2.336 657 N HA -0.040 4.699 4.740 -0.002 0.000 0.189 657 N C 0.597 176.056 175.510 -0.085 0.000 1.113 657 N CA 0.124 53.135 53.050 -0.064 0.000 0.858 657 N CB 0.126 38.577 38.487 -0.060 0.000 0.970 657 N HN 0.418 nan 8.380 nan 0.000 0.471 658 N N 1.024 119.647 118.700 -0.129 0.000 2.439 658 N HA 0.009 4.748 4.740 -0.002 0.000 0.249 658 N C 1.060 176.519 175.510 -0.085 0.000 1.003 658 N CA -0.306 52.622 53.050 -0.204 0.000 0.942 658 N CB 1.023 39.164 38.487 -0.576 0.000 1.115 658 N HN -0.195 nan 8.380 nan 0.000 0.505 659 Q N 2.271 122.043 119.800 -0.047 0.000 2.112 659 Q HA -0.213 4.126 4.340 -0.002 0.000 0.206 659 Q C 1.724 177.749 176.000 0.042 0.000 0.987 659 Q CA 2.421 58.224 55.803 0.000 0.000 0.858 659 Q CB -0.160 28.574 28.738 -0.006 0.000 0.905 659 Q HN 0.786 nan 8.270 nan 0.000 0.420 660 S N -1.217 114.517 115.700 0.056 0.000 2.399 660 S HA -0.187 4.282 4.470 -0.002 0.000 0.231 660 S C 1.577 176.296 174.600 0.199 0.000 1.022 660 S CA 1.200 59.467 58.200 0.112 0.000 0.983 660 S CB -0.567 62.705 63.200 0.121 0.000 0.803 660 S HN 0.501 nan 8.310 nan 0.000 0.480 661 H N 1.702 120.774 119.070 0.004 0.000 2.363 661 H HA 0.240 4.795 4.556 -0.002 0.000 0.301 661 H C 2.470 177.808 175.328 0.018 0.000 1.074 661 H CA 1.520 57.573 56.048 0.010 0.000 1.354 661 H CB -0.318 29.448 29.762 0.007 0.000 1.397 661 H HN 0.390 nan 8.280 nan 0.000 0.516 662 R N 0.356 120.947 120.500 0.153 0.000 2.083 662 R HA -0.129 4.210 4.340 -0.002 0.000 0.237 662 R C 1.679 178.038 176.300 0.099 0.000 1.137 662 R CA 1.556 57.719 56.100 0.105 0.000 0.951 662 R CB -0.131 30.211 30.300 0.070 0.000 0.851 662 R HN 0.359 nan 8.270 nan 0.000 0.434 663 D N 0.160 120.605 120.400 0.076 0.000 2.133 663 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 663 D C 1.992 178.317 176.300 0.042 0.000 0.997 663 D CA 1.278 55.308 54.000 0.050 0.000 0.840 663 D CB -0.154 40.665 40.800 0.032 0.000 0.947 663 D HN 0.212 nan 8.370 nan 0.000 0.452 664 R N 0.219 120.742 120.500 0.039 0.000 2.075 664 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 664 R C 2.442 178.754 176.300 0.020 0.000 1.126 664 R CA 0.579 56.685 56.100 0.011 0.000 0.963 664 R CB -0.355 29.930 30.300 -0.024 0.000 0.858 664 R HN 0.086 nan 8.270 nan 0.000 0.435 665 V N 1.467 121.411 119.914 0.049 0.000 2.295 665 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 665 V C 2.254 178.400 176.094 0.085 0.000 1.049 665 V CA 1.729 64.072 62.300 0.073 0.000 1.024 665 V CB -0.374 31.518 31.823 0.115 0.000 0.648 665 V HN 0.283 nan 8.190 nan 0.000 0.447 666 I N 0.674 121.304 120.570 0.100 0.000 2.286 666 I HA -0.184 3.984 4.170 -0.002 0.000 0.248 666 I C 2.557 178.682 176.117 0.013 0.000 1.115 666 I CA 1.644 62.980 61.300 0.059 0.000 1.392 666 I CB -0.839 37.198 38.000 0.063 0.000 1.065 666 I HN 0.419 nan 8.210 nan 0.000 0.418 667 G N 0.844 109.654 108.800 0.016 0.000 2.418 667 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 667 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 667 G C 1.627 176.528 174.900 0.001 0.000 1.158 667 G CA 0.530 45.633 45.100 0.005 0.000 0.771 667 G HN 0.257 nan 8.290 nan 0.000 0.545 668 L N 0.198 121.423 121.223 0.004 0.000 2.093 668 L HA 0.185 4.524 4.340 -0.002 0.000 0.208 668 L C 2.838 179.683 176.870 -0.040 0.000 1.085 668 L CA 1.407 56.244 54.840 -0.005 0.000 0.755 668 L CB -0.303 41.751 42.059 -0.007 0.000 0.904 668 L HN 0.228 nan 8.230 nan 0.000 0.435 669 M N -1.918 117.668 119.600 -0.024 0.000 2.117 669 M HA -0.234 4.245 4.480 -0.002 0.000 0.262 669 M C 2.076 178.340 176.300 -0.060 0.000 1.065 669 M CA 1.578 56.856 55.300 -0.036 0.000 1.114 669 M CB -0.305 32.265 32.600 -0.050 0.000 1.361 669 M HN 0.230 nan 8.290 nan 0.000 0.408 670 M N -0.517 119.046 119.600 -0.062 0.000 2.117 670 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 670 M C 2.185 178.423 176.300 -0.104 0.000 1.065 670 M CA 1.786 57.035 55.300 -0.085 0.000 1.114 670 M CB -1.631 30.933 32.600 -0.061 0.000 1.361 670 M HN 0.266 nan 8.290 nan 0.000 0.408 671 T N 1.302 115.797 114.554 -0.098 0.000 2.708 671 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 671 T C 1.943 176.521 174.700 -0.202 0.000 1.037 671 T CA 1.770 63.776 62.100 -0.158 0.000 1.146 671 T CB -0.437 68.303 68.868 -0.213 0.000 0.865 671 T HN 0.487 nan 8.240 nan 0.000 0.435 672 A N 0.650 123.342 122.820 -0.212 0.000 1.908 672 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 672 A C 2.716 180.336 177.584 0.060 0.000 1.181 672 A CA 1.753 53.682 52.037 -0.180 0.000 0.627 672 A CB -1.348 17.603 19.000 -0.081 0.000 0.818 672 A HN 0.652 nan 8.150 nan 0.000 0.445 673 C N -1.067 118.235 119.300 0.003 0.000 2.466 673 C HA -0.048 4.411 4.460 -0.002 0.000 0.278 673 C C 2.447 177.419 174.990 -0.029 0.000 1.288 673 C CA 1.027 60.048 59.018 0.004 0.000 1.722 673 C CB -1.108 26.597 27.740 -0.058 0.000 2.017 673 C HN 0.674 nan 8.230 nan 0.000 0.488 674 D N 0.752 121.104 120.400 -0.081 0.000 2.178 674 D HA -0.066 4.573 4.640 -0.002 0.000 0.201 674 D C 1.625 178.016 176.300 0.152 0.000 0.980 674 D CA 1.061 55.048 54.000 -0.021 0.000 0.842 674 D CB -0.139 40.645 40.800 -0.027 0.000 0.948 674 D HN 0.444 nan 8.370 nan 0.000 0.472 675 L N 0.467 121.757 121.223 0.112 0.000 2.628 675 L HA 0.119 4.458 4.340 -0.002 0.000 0.229 675 L C 2.306 179.311 176.870 0.224 0.000 1.137 675 L CA -0.061 54.882 54.840 0.171 0.000 0.909 675 L CB -0.136 41.985 42.059 0.104 0.000 1.137 675 L HN 0.195 nan 8.230 nan 0.000 0.470 676 C N -1.449 117.975 119.300 0.207 0.000 2.413 676 C HA -0.122 4.337 4.460 -0.002 0.000 0.292 676 C C 3.028 178.100 174.990 0.136 0.000 1.435 676 C CA 0.459 59.587 59.018 0.183 0.000 1.791 676 C CB -1.346 26.487 27.740 0.154 0.000 1.784 676 C HN 0.674 nan 8.230 nan 0.000 0.548 677 S N 2.139 117.926 115.700 0.147 0.000 2.419 677 S HA -0.168 4.301 4.470 -0.002 0.000 0.235 677 S C 1.574 176.265 174.600 0.151 0.000 1.019 677 S CA 1.628 59.905 58.200 0.127 0.000 0.982 677 S CB -1.148 62.132 63.200 0.133 0.000 0.789 677 S HN 1.423 nan 8.310 nan 0.000 0.490 678 V N 0.595 120.608 119.914 0.165 0.000 3.510 678 V HA 0.221 4.340 4.120 -0.002 0.000 0.270 678 V C 1.683 177.871 176.094 0.157 0.000 1.201 678 V CA 1.122 63.555 62.300 0.221 0.000 1.166 678 V CB -1.318 30.535 31.823 0.051 0.000 0.825 678 V HN 0.751 nan 8.190 nan 0.000 0.484 679 T N -3.724 110.865 114.554 0.058 0.000 3.132 679 T HA 0.349 4.698 4.350 -0.002 0.000 0.274 679 T C 0.641 175.388 174.700 0.078 0.000 1.011 679 T CA -0.507 61.577 62.100 -0.026 0.000 0.899 679 T CB 0.246 68.991 68.868 -0.206 0.000 1.089 679 T HN 0.345 nan 8.240 nan 0.000 0.543 680 K N 1.105 121.577 120.400 0.120 0.000 2.399 680 K HA 0.535 4.853 4.320 -0.002 0.000 0.247 680 K C 0.476 177.156 176.600 0.132 0.000 1.036 680 K CA -1.006 55.358 56.287 0.128 0.000 0.977 680 K CB 0.574 33.125 32.500 0.085 0.000 1.272 680 K HN 0.234 nan 8.250 nan 0.000 0.501 681 L N 1.220 122.510 121.223 0.111 0.000 2.461 681 L HA 0.011 4.350 4.340 -0.002 0.000 0.272 681 L C 2.073 179.028 176.870 0.141 0.000 1.197 681 L CA -0.197 54.710 54.840 0.111 0.000 0.836 681 L CB 0.320 42.422 42.059 0.072 0.000 1.105 681 L HN 0.695 nan 8.230 nan 0.000 0.477 682 W N 4.049 125.328 121.300 -0.036 0.000 2.290 682 W HA -0.203 4.456 4.660 -0.002 0.000 0.318 682 W C -0.906 175.566 176.519 -0.078 0.000 1.248 682 W CA 1.635 58.935 57.345 -0.076 0.000 1.263 682 W CB -1.036 28.351 29.460 -0.123 0.000 1.147 682 W HN 0.499 nan 8.180 nan 0.000 0.494 683 P HA -0.187 nan 4.420 nan 0.000 0.216 683 P C 1.792 178.907 177.300 -0.309 0.000 1.150 683 P CA 2.030 64.904 63.100 -0.376 0.000 0.837 683 P CB -0.251 31.352 31.700 -0.161 0.000 0.786 684 V N -0.727 119.083 119.914 -0.173 0.000 2.323 684 V HA -0.210 3.909 4.120 -0.002 0.000 0.244 684 V C 2.308 178.326 176.094 -0.126 0.000 1.041 684 V CA 2.429 64.656 62.300 -0.121 0.000 1.025 684 V CB -1.773 30.015 31.823 -0.057 0.000 0.656 684 V HN 0.166 nan 8.190 nan 0.000 0.451 685 T N -0.397 114.093 114.554 -0.106 0.000 2.720 685 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 685 T C 1.971 176.573 174.700 -0.163 0.000 1.037 685 T CA 2.022 64.105 62.100 -0.029 0.000 1.144 685 T CB -0.202 68.758 68.868 0.153 0.000 0.864 685 T HN 0.414 nan 8.240 nan 0.000 0.444 686 K N 0.451 120.514 120.400 -0.561 0.000 2.057 686 K HA 0.052 4.371 4.320 -0.002 0.000 0.206 686 K C 2.251 178.686 176.600 -0.276 0.000 1.050 686 K CA 0.911 56.825 56.287 -0.622 0.000 0.935 686 K CB -0.232 31.558 32.500 -1.183 0.000 0.715 686 K HN 0.269 nan 8.250 nan 0.000 0.439 687 L N 0.304 121.377 121.223 -0.250 0.000 2.093 687 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 687 L C 2.256 179.072 176.870 -0.091 0.000 1.085 687 L CA 1.406 56.160 54.840 -0.144 0.000 0.755 687 L CB -0.435 41.547 42.059 -0.129 0.000 0.904 687 L HN 0.275 nan 8.230 nan 0.000 0.435 688 T N -0.304 114.204 114.554 -0.077 0.000 2.821 688 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 688 T C 1.985 176.624 174.700 -0.102 0.000 1.046 688 T CA 1.102 63.176 62.100 -0.043 0.000 1.139 688 T CB -0.179 68.695 68.868 0.009 0.000 0.871 688 T HN 0.432 nan 8.240 nan 0.000 0.454 689 A N 2.501 125.292 122.820 -0.047 0.000 1.972 689 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 689 A C 2.223 179.789 177.584 -0.030 0.000 1.169 689 A CA 1.388 53.424 52.037 -0.002 0.000 0.635 689 A CB -0.566 18.589 19.000 0.257 0.000 0.810 689 A HN 0.382 nan 8.150 nan 0.000 0.446 690 N N 0.762 119.435 118.700 -0.045 0.000 2.166 690 N HA -0.132 4.606 4.740 -0.002 0.000 0.186 690 N C 1.043 176.463 175.510 -0.150 0.000 1.019 690 N CA 1.603 54.616 53.050 -0.061 0.000 0.856 690 N CB -0.438 38.036 38.487 -0.021 0.000 0.993 690 N HN 0.469 nan 8.380 nan 0.000 0.426 691 D N 0.794 121.100 120.400 -0.157 0.000 2.117 691 D HA -0.007 4.632 4.640 -0.002 0.000 0.198 691 D C 2.158 178.225 176.300 -0.388 0.000 0.982 691 D CA 0.378 54.274 54.000 -0.173 0.000 0.828 691 D CB -0.216 40.556 40.800 -0.047 0.000 0.967 691 D HN 0.270 nan 8.370 nan 0.000 0.464 692 I N 0.027 120.201 120.570 -0.661 0.000 2.163 692 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 692 I C 2.143 177.487 176.117 -1.288 0.000 1.085 692 I CA 1.165 61.730 61.300 -1.225 0.000 1.347 692 I CB -0.274 36.905 38.000 -1.370 0.000 1.044 692 I HN -0.000 nan 8.210 nan 0.000 0.408 693 Y N 0.533 120.252 120.300 -0.969 0.000 2.293 693 Y HA -0.162 4.387 4.550 -0.002 0.000 0.291 693 Y C 2.576 177.713 175.900 -1.271 0.000 1.137 693 Y CA 1.100 58.494 58.100 -1.176 0.000 1.202 693 Y CB -0.492 37.158 38.460 -1.350 0.000 0.990 693 Y HN 0.127 nan 8.280 nan 0.000 0.537 694 A N 0.179 122.620 122.820 -0.631 0.000 1.908 694 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 694 A C 2.077 179.559 177.584 -0.169 0.000 1.181 694 A CA 1.994 53.908 52.037 -0.205 0.000 0.627 694 A CB -0.515 18.441 19.000 -0.074 0.000 0.818 694 A HN 0.502 nan 8.150 nan 0.000 0.445 695 E N -1.216 118.788 120.200 -0.326 0.000 2.072 695 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 695 E C 1.759 178.248 176.600 -0.185 0.000 0.982 695 E CA 0.949 57.191 56.400 -0.264 0.000 0.803 695 E CB -0.268 29.259 29.700 -0.289 0.000 0.755 695 E HN 0.616 nan 8.360 nan 0.000 0.453 696 F N 0.251 119.992 119.950 -0.348 0.000 2.095 696 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 696 F C 2.139 177.902 175.800 -0.061 0.000 1.104 696 F CA 0.769 58.595 58.000 -0.290 0.000 1.232 696 F CB -1.055 37.650 39.000 -0.491 0.000 0.987 696 F HN 0.199 nan 8.300 nan 0.000 0.475 697 W N 0.168 121.576 121.300 0.180 0.000 2.363 697 W HA -0.072 4.587 4.660 -0.002 0.000 0.296 697 W C 2.613 179.157 176.519 0.043 0.000 1.212 697 W CA 1.289 58.703 57.345 0.114 0.000 1.260 697 W CB -1.733 27.793 29.460 0.110 0.000 1.131 697 W HN 0.020 nan 8.180 nan 0.000 0.530 698 A N 0.073 123.009 122.820 0.193 0.000 1.930 698 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 698 A C 1.998 179.559 177.584 -0.039 0.000 1.175 698 A CA 1.908 53.974 52.037 0.049 0.000 0.627 698 A CB -0.808 18.160 19.000 -0.054 0.000 0.815 698 A HN 0.384 nan 8.150 nan 0.000 0.443 699 E N -0.479 119.646 120.200 -0.125 0.000 2.072 699 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 699 E C 2.056 178.737 176.600 0.136 0.000 0.985 699 E CA 0.965 57.277 56.400 -0.147 0.000 0.801 699 E CB -0.447 29.164 29.700 -0.147 0.000 0.750 699 E HN 0.476 nan 8.360 nan 0.000 0.452 700 G N 0.693 109.598 108.800 0.175 0.000 2.432 700 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.219 700 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.219 700 G C 1.144 176.156 174.900 0.187 0.000 1.135 700 G CA 1.019 46.244 45.100 0.209 0.000 0.767 700 G HN 0.248 nan 8.290 nan 0.000 0.550 701 D N 0.562 121.059 120.400 0.162 0.000 2.117 701 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 701 D C 2.460 178.841 176.300 0.135 0.000 0.987 701 D CA 0.737 54.814 54.000 0.128 0.000 0.829 701 D CB -0.082 40.783 40.800 0.109 0.000 0.961 701 D HN 0.198 nan 8.370 nan 0.000 0.460 702 E N 0.141 120.447 120.200 0.176 0.000 2.106 702 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 702 E C 2.244 178.948 176.600 0.172 0.000 0.984 702 E CA 0.432 56.950 56.400 0.196 0.000 0.806 702 E CB -0.265 29.625 29.700 0.315 0.000 0.750 702 E HN 0.413 nan 8.360 nan 0.000 0.458 703 M N 0.479 120.239 119.600 0.266 0.000 2.117 703 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 703 M C 2.125 178.523 176.300 0.162 0.000 1.065 703 M CA 1.464 56.914 55.300 0.251 0.000 1.114 703 M CB -0.240 32.574 32.600 0.356 0.000 1.361 703 M HN -0.036 nan 8.290 nan 0.000 0.408 704 K N 0.369 120.851 120.400 0.137 0.000 2.097 704 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 704 K C 1.849 178.490 176.600 0.070 0.000 1.049 704 K CA 1.193 57.539 56.287 0.099 0.000 0.933 704 K CB -0.173 32.377 32.500 0.083 0.000 0.717 704 K HN 0.340 nan 8.250 nan 0.000 0.442 705 K N 0.720 121.154 120.400 0.057 0.000 2.209 705 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 705 K C 1.481 178.084 176.600 0.007 0.000 1.048 705 K CA 0.853 57.157 56.287 0.028 0.000 0.940 705 K CB 0.020 32.534 32.500 0.024 0.000 0.729 705 K HN 0.129 nan 8.250 nan 0.000 0.451 706 L N -0.130 121.088 121.223 -0.009 0.000 2.653 706 L HA 0.172 4.511 4.340 -0.002 0.000 0.231 706 L C 0.871 177.797 176.870 0.094 0.000 1.153 706 L CA 0.002 54.837 54.840 -0.007 0.000 0.933 706 L CB 0.184 42.129 42.059 -0.191 0.000 1.175 706 L HN 0.367 nan 8.230 nan 0.000 0.473 707 G N 0.616 109.465 108.800 0.082 0.000 2.148 707 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 707 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 707 G C 0.128 175.091 174.900 0.104 0.000 0.981 707 G CA -0.170 44.980 45.100 0.084 0.000 0.670 707 G HN 0.190 nan 8.290 nan 0.000 0.528 708 I N 0.522 121.181 120.570 0.149 0.000 2.378 708 I HA 0.394 4.563 4.170 -0.002 0.000 0.291 708 I C 0.491 176.691 176.117 0.137 0.000 0.992 708 I CA -1.525 59.866 61.300 0.151 0.000 1.154 708 I CB 1.473 39.608 38.000 0.225 0.000 1.315 708 I HN 0.151 nan 8.210 nan 0.000 0.448 709 Q N 9.023 128.882 119.800 0.098 0.000 2.297 709 Q HA 0.297 4.636 4.340 -0.002 0.000 0.267 709 Q C -2.286 173.775 176.000 0.101 0.000 1.006 709 Q CA -0.822 55.034 55.803 0.088 0.000 0.896 709 Q CB 0.623 29.398 28.738 0.062 0.000 1.186 709 Q HN 0.372 nan 8.270 nan 0.000 0.392 710 P HA 0.169 nan 4.420 nan 0.000 0.276 710 P C -0.208 177.142 177.300 0.082 0.000 1.261 710 P CA -0.472 62.700 63.100 0.120 0.000 0.800 710 P CB 0.527 32.316 31.700 0.148 0.000 1.066 711 I N -2.518 118.088 120.570 0.060 0.000 2.993 711 I HA 0.113 4.282 4.170 -0.002 0.000 0.286 711 I C -1.635 174.511 176.117 0.049 0.000 1.215 711 I CA -1.808 59.511 61.300 0.032 0.000 1.393 711 I CB -0.618 37.375 38.000 -0.011 0.000 1.371 711 I HN 0.115 nan 8.210 nan 0.000 0.602 712 P HA -0.190 nan 4.420 nan 0.000 0.216 712 P C 1.798 179.178 177.300 0.134 0.000 1.150 712 P CA 1.541 64.691 63.100 0.084 0.000 0.843 712 P CB 0.009 31.749 31.700 0.067 0.000 0.787 713 M N -1.906 117.735 119.600 0.069 0.000 2.279 713 M HA -0.103 4.376 4.480 -0.002 0.000 0.264 713 M C 1.248 177.600 176.300 0.088 0.000 1.062 713 M CA 1.760 57.098 55.300 0.062 0.000 1.099 713 M CB -0.269 32.190 32.600 -0.234 0.000 1.394 713 M HN -0.090 nan 8.290 nan 0.000 0.426 714 M N -0.768 118.879 119.600 0.079 0.000 2.404 714 M HA 0.136 4.615 4.480 -0.002 0.000 0.271 714 M C -0.447 176.078 176.300 0.376 0.000 1.128 714 M CA -0.109 55.315 55.300 0.206 0.000 0.982 714 M CB 0.282 32.928 32.600 0.077 0.000 1.445 714 M HN -0.076 nan 8.290 nan 0.000 0.495 715 D N 1.573 122.179 120.400 0.344 0.000 2.373 715 D HA 0.141 4.780 4.640 -0.002 0.000 0.227 715 D C 0.963 177.316 176.300 0.087 0.000 1.091 715 D CA -0.155 53.968 54.000 0.205 0.000 0.840 715 D CB 1.009 41.880 40.800 0.118 0.000 1.060 715 D HN 0.360 nan 8.370 nan 0.000 0.502 716 R N 2.147 122.547 120.500 -0.167 0.000 2.328 716 R HA -0.008 4.330 4.340 -0.002 0.000 0.207 716 R C -0.089 175.943 176.300 -0.447 0.000 1.056 716 R CA 0.688 56.321 56.100 -0.778 0.000 1.016 716 R CB 0.211 30.049 30.300 -0.769 0.000 0.872 716 R HN 0.111 nan 8.270 nan 0.000 0.471 717 D N 0.952 121.235 120.400 -0.195 0.000 2.328 717 D HA 0.061 4.700 4.640 -0.002 0.000 0.221 717 D C 0.036 176.291 176.300 -0.075 0.000 1.072 717 D CA 0.508 54.432 54.000 -0.126 0.000 0.850 717 D CB 0.535 41.295 40.800 -0.066 0.000 0.922 717 D HN 0.304 nan 8.370 nan 0.000 0.516 718 K N 0.281 120.650 120.400 -0.052 0.000 2.934 718 K HA 0.201 4.520 4.320 -0.002 0.000 0.210 718 K C 1.017 177.639 176.600 0.036 0.000 1.122 718 K CA -0.136 56.157 56.287 0.009 0.000 1.033 718 K CB 0.950 33.481 32.500 0.052 0.000 0.779 718 K HN -0.141 nan 8.250 nan 0.000 0.459 719 K N 0.642 121.028 120.400 -0.023 0.000 2.280 719 K HA -0.121 4.198 4.320 -0.002 0.000 0.202 719 K C 0.674 177.290 176.600 0.026 0.000 1.047 719 K CA 1.041 57.340 56.287 0.020 0.000 0.942 719 K CB 0.116 32.576 32.500 -0.067 0.000 0.739 719 K HN 0.172 nan 8.250 nan 0.000 0.457 720 D N 1.280 121.690 120.400 0.016 0.000 2.310 720 D HA -0.119 4.520 4.640 -0.002 0.000 0.212 720 D C 1.098 177.421 176.300 0.037 0.000 0.965 720 D CA 0.994 55.010 54.000 0.027 0.000 0.879 720 D CB 0.069 40.881 40.800 0.019 0.000 0.921 720 D HN 0.351 nan 8.370 nan 0.000 0.510 721 E N -0.035 120.190 120.200 0.042 0.000 2.489 721 E HA 0.006 4.355 4.350 -0.002 0.000 0.193 721 E C 1.925 178.545 176.600 0.034 0.000 1.057 721 E CA -0.168 56.260 56.400 0.046 0.000 0.866 721 E CB 0.610 30.346 29.700 0.059 0.000 0.916 721 E HN 0.062 nan 8.360 nan 0.000 0.500 722 V N 1.696 121.611 119.914 0.001 0.000 2.287 722 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 722 V C -0.747 175.257 176.094 -0.150 0.000 1.053 722 V CA 2.004 64.237 62.300 -0.112 0.000 1.027 722 V CB -1.179 30.472 31.823 -0.285 0.000 0.646 722 V HN 0.207 nan 8.190 nan 0.000 0.447 723 P HA -0.194 nan 4.420 nan 0.000 0.215 723 P C 1.739 179.009 177.300 -0.050 0.000 1.157 723 P CA 1.385 64.495 63.100 0.016 0.000 0.868 723 P CB 0.001 31.831 31.700 0.218 0.000 0.788 724 Q N -0.370 119.432 119.800 0.003 0.000 2.167 724 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 724 Q C 2.131 178.133 176.000 0.004 0.000 0.970 724 Q CA 2.008 57.820 55.803 0.014 0.000 0.855 724 Q CB -1.422 27.336 28.738 0.032 0.000 0.911 724 Q HN 0.164 nan 8.270 nan 0.000 0.438 725 G N -0.231 108.567 108.800 -0.003 0.000 2.418 725 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 725 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 725 G C 1.328 176.245 174.900 0.028 0.000 1.158 725 G CA 0.557 45.681 45.100 0.040 0.000 0.771 725 G HN 0.260 nan 8.290 nan 0.000 0.545 726 Q N -0.186 119.516 119.800 -0.164 0.000 2.079 726 Q HA 0.060 4.399 4.340 -0.002 0.000 0.200 726 Q C 2.622 178.600 176.000 -0.036 0.000 0.974 726 Q CA 0.354 55.994 55.803 -0.272 0.000 0.840 726 Q CB -0.618 27.330 28.738 -1.316 0.000 0.898 726 Q HN 0.337 nan 8.270 nan 0.000 0.430 727 L N 0.374 121.539 121.223 -0.096 0.000 2.042 727 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 727 L C 2.155 179.106 176.870 0.136 0.000 1.076 727 L CA 2.198 57.056 54.840 0.030 0.000 0.749 727 L CB -1.509 40.571 42.059 0.034 0.000 0.893 727 L HN 0.265 nan 8.230 nan 0.000 0.432 728 G N -1.437 107.438 108.800 0.124 0.000 2.418 728 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.217 728 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.217 728 G C 1.568 176.588 174.900 0.199 0.000 1.158 728 G CA 0.680 45.864 45.100 0.140 0.000 0.771 728 G HN 0.381 nan 8.290 nan 0.000 0.545 729 F N 0.286 120.308 119.950 0.120 0.000 2.134 729 F HA 0.010 4.535 4.527 -0.002 0.000 0.299 729 F C 2.440 178.330 175.800 0.149 0.000 1.097 729 F CA 1.009 59.082 58.000 0.121 0.000 1.264 729 F CB -0.108 38.944 39.000 0.086 0.000 1.001 729 F HN 0.157 nan 8.300 nan 0.000 0.479 730 Y N 0.641 121.009 120.300 0.114 0.000 2.200 730 Y HA -0.208 4.341 4.550 -0.002 0.000 0.290 730 Y C 2.466 178.370 175.900 0.006 0.000 1.137 730 Y CA 1.690 59.831 58.100 0.068 0.000 1.163 730 Y CB -1.040 37.522 38.460 0.171 0.000 0.988 730 Y HN 0.075 nan 8.280 nan 0.000 0.518 731 N N -0.457 118.361 118.700 0.196 0.000 2.188 731 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 731 N C 1.837 177.390 175.510 0.072 0.000 1.018 731 N CA 1.367 54.489 53.050 0.120 0.000 0.858 731 N CB -0.387 38.164 38.487 0.106 0.000 0.989 731 N HN 0.354 nan 8.380 nan 0.000 0.426 732 A N -0.311 122.538 122.820 0.049 0.000 2.095 732 A HA 0.203 4.522 4.320 -0.002 0.000 0.212 732 A C 1.985 179.630 177.584 0.101 0.000 1.162 732 A CA 0.544 52.635 52.037 0.090 0.000 0.753 732 A CB 0.349 19.417 19.000 0.114 0.000 0.840 732 A HN 0.095 nan 8.150 nan 0.000 0.468 733 V N -1.956 117.835 119.914 -0.206 0.000 3.278 733 V HA 0.199 4.318 4.120 -0.002 0.000 0.215 733 V C 2.642 178.397 176.094 -0.564 0.000 1.287 733 V CA 0.701 62.711 62.300 -0.482 0.000 1.302 733 V CB -0.855 30.325 31.823 -1.071 0.000 1.228 733 V HN 0.364 nan 8.190 nan 0.000 0.523 734 A N 0.768 123.222 122.820 -0.610 0.000 1.851 734 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 734 A C 2.125 179.662 177.584 -0.079 0.000 1.195 734 A CA 2.036 53.859 52.037 -0.356 0.000 0.622 734 A CB -0.609 18.182 19.000 -0.348 0.000 0.831 734 A HN 0.378 nan 8.150 nan 0.000 0.444 735 I N 0.637 121.225 120.570 0.030 0.000 2.163 735 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 735 I C -0.375 175.780 176.117 0.065 0.000 1.085 735 I CA 1.757 63.130 61.300 0.121 0.000 1.347 735 I CB -2.283 35.800 38.000 0.138 0.000 1.044 735 I HN 0.265 nan 8.210 nan 0.000 0.408 736 P HA -0.140 nan 4.420 nan 0.000 0.217 736 P C 2.154 179.463 177.300 0.015 0.000 1.150 736 P CA 1.301 64.427 63.100 0.044 0.000 0.832 736 P CB -0.224 31.528 31.700 0.087 0.000 0.787 737 C N -0.768 118.486 119.300 -0.076 0.000 2.413 737 C HA -0.167 4.292 4.460 -0.002 0.000 0.278 737 C C 2.726 177.548 174.990 -0.280 0.000 1.224 737 C CA 0.860 59.746 59.018 -0.220 0.000 1.732 737 C CB -2.052 25.293 27.740 -0.660 0.000 2.050 737 C HN 0.139 nan 8.230 nan 0.000 0.463 738 Y N 0.925 121.187 120.300 -0.063 0.000 2.439 738 Y HA -0.079 4.470 4.550 -0.002 0.000 0.292 738 Y C 2.812 178.675 175.900 -0.061 0.000 1.130 738 Y CA 1.642 59.700 58.100 -0.068 0.000 1.254 738 Y CB -0.607 37.810 38.460 -0.071 0.000 1.000 738 Y HN 0.343 nan 8.280 nan 0.000 0.554 739 T N -0.989 113.606 114.554 0.070 0.000 2.701 739 T HA -0.157 4.192 4.350 -0.002 0.000 0.263 739 T C 1.925 176.599 174.700 -0.042 0.000 1.040 739 T CA 1.994 64.108 62.100 0.022 0.000 1.147 739 T CB -0.495 68.388 68.868 0.026 0.000 0.865 739 T HN 0.325 nan 8.240 nan 0.000 0.426 740 T N 2.345 116.866 114.554 -0.056 0.000 2.821 740 T HA -0.000 4.349 4.350 -0.002 0.000 0.267 740 T C 1.898 176.518 174.700 -0.133 0.000 1.046 740 T CA 0.676 62.709 62.100 -0.111 0.000 1.139 740 T CB -0.426 68.397 68.868 -0.074 0.000 0.871 740 T HN 0.082 nan 8.240 nan 0.000 0.454 741 L N 1.145 122.321 121.223 -0.077 0.000 2.046 741 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 741 L C 2.478 179.315 176.870 -0.056 0.000 1.077 741 L CA 1.765 56.574 54.840 -0.052 0.000 0.747 741 L CB -1.048 41.001 42.059 -0.016 0.000 0.896 741 L HN 0.169 nan 8.230 nan 0.000 0.432 742 T N -1.027 113.495 114.554 -0.052 0.000 2.867 742 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 742 T C 1.808 176.438 174.700 -0.117 0.000 1.057 742 T CA 1.490 63.554 62.100 -0.060 0.000 1.136 742 T CB -0.112 68.733 68.868 -0.039 0.000 0.874 742 T HN 0.464 nan 8.240 nan 0.000 0.466 743 Q N 0.182 119.845 119.800 -0.228 0.000 2.084 743 Q HA 0.032 4.371 4.340 -0.002 0.000 0.202 743 Q C 2.252 177.983 176.000 -0.448 0.000 0.978 743 Q CA 1.230 56.761 55.803 -0.454 0.000 0.844 743 Q CB -0.235 27.975 28.738 -0.880 0.000 0.898 743 Q HN 0.511 nan 8.270 nan 0.000 0.426 744 I N -0.099 120.272 120.570 -0.332 0.000 2.406 744 I HA -0.124 4.045 4.170 -0.002 0.000 0.249 744 I C 0.566 176.668 176.117 -0.024 0.000 1.122 744 I CA 0.756 61.975 61.300 -0.135 0.000 1.431 744 I CB 0.333 38.289 38.000 -0.074 0.000 1.087 744 I HN 0.072 nan 8.210 nan 0.000 0.424 745 L N 1.230 122.445 121.223 -0.014 0.000 2.457 745 L HA 0.275 4.614 4.340 -0.002 0.000 0.252 745 L C -1.855 175.031 176.870 0.026 0.000 1.132 745 L CA -1.436 53.428 54.840 0.040 0.000 0.938 745 L CB 0.952 43.066 42.059 0.092 0.000 1.246 745 L HN -0.168 nan 8.230 nan 0.000 0.476 746 P HA -0.164 nan 4.420 nan 0.000 0.218 746 P C -1.358 175.963 177.300 0.035 0.000 1.152 746 P CA 1.446 64.559 63.100 0.020 0.000 0.857 746 P CB -0.582 31.138 31.700 0.033 0.000 0.787 747 P HA -0.106 nan 4.420 nan 0.000 0.225 747 P C 1.127 178.496 177.300 0.115 0.000 1.148 747 P CA 1.594 64.766 63.100 0.120 0.000 0.779 747 P CB -0.861 30.933 31.700 0.155 0.000 0.780 748 T N -4.256 110.307 114.554 0.015 0.000 3.148 748 T HA 0.033 4.382 4.350 -0.002 0.000 0.253 748 T C 1.569 176.088 174.700 -0.303 0.000 1.134 748 T CA 0.042 62.014 62.100 -0.214 0.000 1.051 748 T CB -0.631 68.182 68.868 -0.092 0.000 0.959 748 T HN 0.151 nan 8.240 nan 0.000 0.525 749 E N 1.972 122.084 120.200 -0.147 0.000 2.187 749 E HA -0.124 4.225 4.350 -0.002 0.000 0.199 749 E C -0.811 175.688 176.600 -0.169 0.000 1.004 749 E CA 1.230 57.561 56.400 -0.114 0.000 0.813 749 E CB -0.722 28.954 29.700 -0.041 0.000 0.736 749 E HN 0.457 nan 8.360 nan 0.000 0.468 750 P HA -0.162 nan 4.420 nan 0.000 0.218 750 P C 1.092 178.231 177.300 -0.269 0.000 1.148 750 P CA 1.068 64.060 63.100 -0.181 0.000 0.822 750 P CB -0.006 31.656 31.700 -0.064 0.000 0.784 751 L N -1.677 119.257 121.223 -0.482 0.000 2.056 751 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 751 L C 2.324 178.911 176.870 -0.471 0.000 1.078 751 L CA 1.023 55.559 54.840 -0.507 0.000 0.749 751 L CB -1.042 40.681 42.059 -0.560 0.000 0.901 751 L HN 0.023 nan 8.230 nan 0.000 0.433 752 L N 0.335 121.401 121.223 -0.262 0.000 2.046 752 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 752 L C 2.555 179.380 176.870 -0.074 0.000 1.077 752 L CA 1.816 56.593 54.840 -0.104 0.000 0.747 752 L CB -0.612 41.447 42.059 0.000 0.000 0.896 752 L HN 0.125 nan 8.230 nan 0.000 0.432 753 K N -0.633 119.722 120.400 -0.074 0.000 2.057 753 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 753 K C 1.981 178.565 176.600 -0.026 0.000 1.049 753 K CA 1.372 57.639 56.287 -0.033 0.000 0.931 753 K CB -0.248 32.237 32.500 -0.026 0.000 0.714 753 K HN 0.465 nan 8.250 nan 0.000 0.440 754 A N 0.760 123.548 122.820 -0.054 0.000 1.902 754 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 754 A C 2.450 180.050 177.584 0.026 0.000 1.181 754 A CA 1.618 53.646 52.037 -0.015 0.000 0.623 754 A CB -1.210 17.776 19.000 -0.023 0.000 0.818 754 A HN 0.641 nan 8.150 nan 0.000 0.443 755 C N -0.371 118.908 119.300 -0.036 0.000 2.432 755 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 755 C C 2.861 177.985 174.990 0.222 0.000 1.249 755 C CA 1.364 60.443 59.018 0.102 0.000 1.725 755 C CB -1.331 26.409 27.740 0.001 0.000 2.028 755 C HN 0.651 nan 8.230 nan 0.000 0.477 756 R N 0.421 120.994 120.500 0.122 0.000 2.105 756 R HA -0.123 4.216 4.340 -0.002 0.000 0.239 756 R C 1.789 178.128 176.300 0.064 0.000 1.135 756 R CA 2.006 58.170 56.100 0.106 0.000 0.967 756 R CB -0.404 29.931 30.300 0.058 0.000 0.861 756 R HN 0.596 nan 8.270 nan 0.000 0.442 757 D N 0.065 120.490 120.400 0.042 0.000 2.117 757 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 757 D C 1.449 177.722 176.300 -0.044 0.000 0.987 757 D CA 1.003 54.997 54.000 -0.011 0.000 0.829 757 D CB -0.278 40.519 40.800 -0.005 0.000 0.961 757 D HN 0.160 nan 8.370 nan 0.000 0.460 758 N N 0.476 119.223 118.700 0.077 0.000 2.270 758 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 758 N C 1.869 177.316 175.510 -0.104 0.000 1.016 758 N CA 0.134 53.228 53.050 0.074 0.000 0.870 758 N CB -0.161 38.594 38.487 0.448 0.000 0.979 758 N HN 0.166 nan 8.380 nan 0.000 0.431 759 L N 0.949 122.160 121.223 -0.021 0.000 2.017 759 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 759 L C 2.324 179.123 176.870 -0.118 0.000 1.073 759 L CA 1.623 56.388 54.840 -0.125 0.000 0.745 759 L CB -1.227 40.882 42.059 0.083 0.000 0.894 759 L HN 0.018 nan 8.230 nan 0.000 0.432 760 S N -1.355 114.271 115.700 -0.124 0.000 2.383 760 S HA -0.213 4.256 4.470 -0.002 0.000 0.229 760 S C 1.955 176.371 174.600 -0.307 0.000 1.030 760 S CA 1.234 59.337 58.200 -0.163 0.000 1.002 760 S CB -0.261 62.854 63.200 -0.141 0.000 0.829 760 S HN 0.620 nan 8.310 nan 0.000 0.467 761 Q N -0.252 119.222 119.800 -0.544 0.000 2.079 761 Q HA -0.073 4.266 4.340 -0.002 0.000 0.200 761 Q C 1.829 177.314 176.000 -0.858 0.000 0.974 761 Q CA 1.356 56.542 55.803 -1.028 0.000 0.840 761 Q CB -0.592 26.878 28.738 -2.112 0.000 0.898 761 Q HN 0.776 nan 8.270 nan 0.000 0.430 762 W N 1.513 122.509 121.300 -0.506 0.000 2.402 762 W HA -0.118 4.542 4.660 -0.001 0.000 0.286 762 W C 2.107 178.522 176.519 -0.173 0.000 1.221 762 W CA 0.643 57.842 57.345 -0.245 0.000 1.257 762 W CB 0.079 29.402 29.460 -0.228 0.000 1.120 762 W HN 0.272 nan 8.180 nan 0.000 0.551 763 E N 0.281 120.487 120.200 0.010 0.000 2.106 763 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 763 E C 1.892 178.469 176.600 -0.039 0.000 0.984 763 E CA 1.050 57.450 56.400 -0.001 0.000 0.806 763 E CB -0.174 29.509 29.700 -0.028 0.000 0.750 763 E HN 0.307 nan 8.360 nan 0.000 0.458 764 K N 0.395 120.719 120.400 -0.125 0.000 2.097 764 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 764 K C 2.152 178.709 176.600 -0.072 0.000 1.050 764 K CA 0.926 57.136 56.287 -0.128 0.000 0.938 764 K CB -0.004 32.362 32.500 -0.223 0.000 0.718 764 K HN -0.032 nan 8.250 nan 0.000 0.442 765 V N 1.832 121.712 119.914 -0.057 0.000 2.332 765 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 765 V C 2.141 178.283 176.094 0.080 0.000 1.055 765 V CA 1.680 64.007 62.300 0.045 0.000 1.038 765 V CB -0.403 31.520 31.823 0.167 0.000 0.651 765 V HN 0.287 nan 8.190 nan 0.000 0.450 766 I N -0.470 120.155 120.570 0.092 0.000 2.286 766 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 766 I C 2.453 178.595 176.117 0.041 0.000 1.115 766 I CA 1.478 62.824 61.300 0.076 0.000 1.392 766 I CB -0.360 37.685 38.000 0.075 0.000 1.065 766 I HN 0.200 nan 8.210 nan 0.000 0.418 767 R N 0.840 121.351 120.500 0.019 0.000 2.323 767 R HA 0.075 4.414 4.340 -0.002 0.000 0.198 767 R C 1.228 177.531 176.300 0.005 0.000 0.988 767 R CA 0.643 56.746 56.100 0.006 0.000 1.041 767 R CB 0.002 30.296 30.300 -0.009 0.000 0.926 767 R HN 0.522 nan 8.270 nan 0.000 0.476 768 G N 1.507 110.315 108.800 0.014 0.000 2.147 768 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 768 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 768 G C 0.307 175.208 174.900 0.002 0.000 1.005 768 G CA 0.256 45.364 45.100 0.014 0.000 0.713 768 G HN 0.470 nan 8.290 nan 0.000 0.515 769 E N -0.161 120.032 120.200 -0.012 0.000 2.463 769 E HA 0.171 4.520 4.350 -0.002 0.000 0.193 769 E C 1.158 177.742 176.600 -0.027 0.000 1.041 769 E CA -0.015 56.369 56.400 -0.026 0.000 0.879 769 E CB 0.411 30.082 29.700 -0.048 0.000 0.997 769 E HN 0.787 nan 8.360 nan 0.000 0.478 770 E N 0.000 120.196 120.200 -0.007 0.000 2.725 770 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 770 E CA 0.000 56.410 56.400 0.016 0.000 0.976 770 E CB 0.000 29.729 29.700 0.049 0.000 0.812 770 E HN 0.000 nan 8.360 nan 0.000 0.440