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 2fgj_1_A DATA FIRST_RESID 467 DATA SEQUENCE DITFRNIRFR YKPDSPVILD NINLSIKQGE VIGIVGRSGS GKSTLTKLIQ DATA SEQUENCE RFYIPENGQV LIDGHDLALA DPNWLRRQVG VVLQDNVLLN RSIIDNISLA DATA SEQUENCE NPGMSVEKVI YAAKLAGAHD FISELREGYN TIVGEQGAGL SGGQRQRIAI DATA SEQUENCE ARALVNNPKI LIFDEATSAL DYESEHVIMR NMHKICKGRT VIIIAARLST DATA SEQUENCE VKNADRIIVM EKGKIVEQGK HKELLSEPES LYSYLYQLQS D 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 467 D HA 0.000 nan 4.640 nan 0.000 0.175 467 D C 0.000 176.300 176.300 0.001 0.000 2.045 467 D CA 0.000 54.003 54.000 0.005 0.000 0.868 467 D CB 0.000 40.807 40.800 0.012 0.000 0.688 468 I N 1.511 122.080 120.570 -0.001 0.000 2.389 468 I HA 0.432 4.630 4.170 0.046 0.000 0.288 468 I C -0.611 175.484 176.117 -0.037 0.000 0.999 468 I CA -0.179 61.100 61.300 -0.036 0.000 1.129 468 I CB 1.981 39.983 38.000 0.004 0.000 1.288 468 I HN -0.240 nan 8.210 nan 0.000 0.444 469 T N 6.012 120.482 114.554 -0.140 0.000 2.841 469 T HA 0.540 4.917 4.350 0.046 0.000 0.285 469 T C -0.685 173.881 174.700 -0.224 0.000 0.991 469 T CA -0.419 61.632 62.100 -0.081 0.000 0.966 469 T CB 0.857 69.699 68.868 -0.044 0.000 0.962 469 T HN 0.102 nan 8.240 nan 0.000 0.438 470 F N 2.397 122.354 119.950 0.010 0.000 2.444 470 F HA 0.589 5.145 4.527 0.048 0.000 0.342 470 F C 0.877 176.684 175.800 0.012 0.000 1.121 470 F CA -0.898 57.108 58.000 0.011 0.000 0.997 470 F CB 1.452 40.456 39.000 0.008 0.000 1.130 470 F HN 0.152 nan 8.300 nan 0.000 0.454 471 R N 2.514 123.111 120.500 0.162 0.000 2.532 471 R HA 0.297 4.665 4.340 0.046 0.000 0.297 471 R C -0.351 176.009 176.300 0.100 0.000 0.984 471 R CA -0.840 55.325 56.100 0.108 0.000 0.884 471 R CB 1.330 31.666 30.300 0.059 0.000 1.182 471 R HN 0.673 nan 8.270 nan 0.000 0.442 472 N N 1.857 120.610 118.700 0.087 0.000 2.696 472 N HA -0.211 4.557 4.740 0.046 0.000 0.249 472 N C -0.362 175.201 175.510 0.088 0.000 1.090 472 N CA 0.897 53.990 53.050 0.072 0.000 0.716 472 N CB -0.594 37.925 38.487 0.054 0.000 1.020 472 N HN 0.538 nan 8.380 nan 0.000 0.548 473 I N 1.211 121.854 120.570 0.122 0.000 2.505 473 I HA 0.030 4.227 4.170 0.046 0.000 0.287 473 I C 1.128 177.317 176.117 0.121 0.000 1.104 473 I CA 0.544 61.933 61.300 0.147 0.000 1.387 473 I CB 0.179 38.321 38.000 0.237 0.000 1.404 473 I HN -0.103 nan 8.210 nan 0.000 0.528 474 R N 6.080 126.655 120.500 0.124 0.000 2.514 474 R HA 0.563 4.930 4.340 0.046 0.000 0.301 474 R C -1.380 175.035 176.300 0.192 0.000 0.962 474 R CA -0.719 55.453 56.100 0.119 0.000 0.882 474 R CB 2.526 32.867 30.300 0.070 0.000 1.143 474 R HN 0.419 nan 8.270 nan 0.000 0.452 475 F N 3.534 123.470 119.950 -0.024 0.000 2.604 475 F HA 0.404 4.958 4.527 0.046 0.000 0.316 475 F C -1.184 174.556 175.800 -0.101 0.000 1.136 475 F CA -0.764 57.195 58.000 -0.069 0.000 0.989 475 F CB 1.232 40.172 39.000 -0.100 0.000 1.258 475 F HN 0.494 nan 8.300 nan 0.000 0.451 476 R N 3.924 123.815 120.500 -1.015 0.000 2.837 476 R HA 0.430 4.798 4.340 0.046 0.000 0.271 476 R C -0.889 174.610 176.300 -1.334 0.000 0.993 476 R CA -0.712 54.855 56.100 -0.890 0.000 0.931 476 R CB 1.230 31.319 30.300 -0.352 0.000 1.206 476 R HN 0.724 nan 8.270 nan 0.000 0.474 477 Y N 0.652 120.474 120.300 -0.796 0.000 2.373 477 Y HA -0.017 4.557 4.550 0.041 0.000 0.293 477 Y C 0.423 176.176 175.900 -0.245 0.000 1.129 477 Y CA 1.520 59.279 58.100 -0.569 0.000 1.226 477 Y CB 0.367 38.634 38.460 -0.322 0.000 1.000 477 Y HN 0.587 nan 8.280 nan 0.000 0.549 478 K N -2.889 117.476 120.400 -0.058 0.000 2.555 478 K HA 0.373 4.721 4.320 0.046 0.000 0.279 478 K C -2.830 173.748 176.600 -0.037 0.000 0.986 478 K CA -1.779 54.506 56.287 -0.002 0.000 0.880 478 K CB 1.624 34.150 32.500 0.043 0.000 1.474 478 K HN -0.464 nan 8.250 nan 0.000 0.433 479 P HA -0.206 nan 4.420 nan 0.000 0.217 479 P C -0.101 177.186 177.300 -0.022 0.000 1.158 479 P CA 1.526 64.617 63.100 -0.016 0.000 0.887 479 P CB 0.038 31.738 31.700 0.001 0.000 0.792 480 D N -2.100 118.291 120.400 -0.015 0.000 2.349 480 D HA 0.057 4.725 4.640 0.046 0.000 0.214 480 D C 0.439 176.727 176.300 -0.020 0.000 1.063 480 D CA 0.199 54.190 54.000 -0.015 0.000 0.847 480 D CB -0.293 40.503 40.800 -0.007 0.000 0.933 480 D HN 0.011 nan 8.370 nan 0.000 0.513 481 S N 1.000 116.683 115.700 -0.028 0.000 2.572 481 S HA 0.245 4.743 4.470 0.046 0.000 0.279 481 S C -2.348 172.229 174.600 -0.038 0.000 1.341 481 S CA -1.232 56.950 58.200 -0.030 0.000 1.043 481 S CB 0.700 63.882 63.200 -0.031 0.000 0.887 481 S HN -0.143 nan 8.310 nan 0.000 0.516 482 P HA 0.138 nan 4.420 nan 0.000 0.272 482 P C -1.022 176.260 177.300 -0.030 0.000 1.230 482 P CA -0.564 62.524 63.100 -0.020 0.000 0.788 482 P CB 0.263 31.959 31.700 -0.006 0.000 0.949 483 V N 3.756 123.655 119.914 -0.026 0.000 2.458 483 V HA -0.061 4.087 4.120 0.046 0.000 0.287 483 V C 1.600 177.698 176.094 0.007 0.000 1.009 483 V CA 0.609 62.893 62.300 -0.027 0.000 1.091 483 V CB -0.558 31.259 31.823 -0.010 0.000 0.960 483 V HN 0.446 nan 8.190 nan 0.000 0.476 484 I N 4.673 125.254 120.570 0.020 0.000 2.364 484 I HA 0.136 4.334 4.170 0.046 0.000 0.241 484 I C 0.814 176.989 176.117 0.098 0.000 1.082 484 I CA 1.123 62.478 61.300 0.092 0.000 1.401 484 I CB -0.210 37.904 38.000 0.191 0.000 1.126 484 I HN 0.391 nan 8.210 nan 0.000 0.429 485 L N 2.303 123.605 121.223 0.130 0.000 2.265 485 L HA 0.311 4.679 4.340 0.046 0.000 0.289 485 L C -0.576 176.338 176.870 0.072 0.000 1.033 485 L CA -0.368 54.527 54.840 0.092 0.000 0.814 485 L CB 1.267 43.385 42.059 0.098 0.000 1.203 485 L HN 0.059 nan 8.230 nan 0.000 0.423 486 D N 5.157 125.582 120.400 0.042 0.000 2.441 486 D HA 0.089 4.756 4.640 0.046 0.000 0.231 486 D C 0.370 176.689 176.300 0.030 0.000 1.073 486 D CA -0.083 53.938 54.000 0.035 0.000 0.850 486 D CB 0.601 41.416 40.800 0.024 0.000 1.062 486 D HN 0.538 nan 8.370 nan 0.000 0.524 487 N N 3.511 122.236 118.700 0.041 0.000 2.714 487 N HA -0.217 4.551 4.740 0.046 0.000 0.253 487 N C -0.192 175.337 175.510 0.032 0.000 1.024 487 N CA 0.120 53.194 53.050 0.040 0.000 0.726 487 N CB -0.714 37.792 38.487 0.032 0.000 0.908 487 N HN 0.617 nan 8.380 nan 0.000 0.542 488 I N 0.471 121.057 120.570 0.027 0.000 2.496 488 I HA 0.109 4.307 4.170 0.046 0.000 0.285 488 I C -0.432 175.719 176.117 0.056 0.000 1.080 488 I CA -0.124 61.176 61.300 0.000 0.000 1.404 488 I CB 0.410 38.348 38.000 -0.104 0.000 1.403 488 I HN 0.112 nan 8.210 nan 0.000 0.539 489 N N 8.100 126.829 118.700 0.048 0.000 2.399 489 N HA 0.587 5.355 4.740 0.046 0.000 0.284 489 N C -1.609 173.949 175.510 0.080 0.000 1.025 489 N CA -0.447 52.653 53.050 0.084 0.000 0.885 489 N CB 2.442 40.964 38.487 0.058 0.000 1.339 489 N HN 0.498 nan 8.380 nan 0.000 0.487 490 L N 0.953 122.262 121.223 0.144 0.000 2.611 490 L HA 0.368 4.736 4.340 0.046 0.000 0.260 490 L C -1.346 175.632 176.870 0.178 0.000 0.924 490 L CA -0.155 54.770 54.840 0.140 0.000 0.901 490 L CB 2.104 44.231 42.059 0.112 0.000 1.369 490 L HN 0.329 nan 8.230 nan 0.000 0.415 491 S N 5.180 120.945 115.700 0.108 0.000 2.498 491 S HA 0.735 5.233 4.470 0.046 0.000 0.317 491 S C -0.658 173.985 174.600 0.072 0.000 1.090 491 S CA -0.298 57.952 58.200 0.084 0.000 1.089 491 S CB 0.778 64.007 63.200 0.047 0.000 0.997 491 S HN 0.457 nan 8.310 nan 0.000 0.470 492 I N 4.706 125.323 120.570 0.079 0.000 2.355 492 I HA 0.331 4.529 4.170 0.046 0.000 0.288 492 I C 0.356 176.492 176.117 0.032 0.000 0.999 492 I CA -0.687 60.647 61.300 0.056 0.000 1.163 492 I CB 1.165 39.209 38.000 0.074 0.000 1.316 492 I HN 0.481 nan 8.210 nan 0.000 0.454 493 K N 5.205 125.615 120.400 0.018 0.000 2.126 493 K HA 0.330 4.678 4.320 0.046 0.000 0.257 493 K C -0.224 176.376 176.600 0.001 0.000 1.007 493 K CA -0.733 55.558 56.287 0.008 0.000 0.928 493 K CB 1.027 33.529 32.500 0.004 0.000 1.013 493 K HN 0.362 nan 8.250 nan 0.000 0.473 494 Q N 0.166 119.965 119.800 -0.002 0.000 2.300 494 Q HA 0.183 4.551 4.340 0.046 0.000 0.280 494 Q C 0.509 176.498 176.000 -0.018 0.000 1.033 494 Q CA 2.061 57.858 55.803 -0.010 0.000 0.903 494 Q CB 0.372 29.106 28.738 -0.006 0.000 1.195 494 Q HN 0.939 nan 8.270 nan 0.000 0.386 495 G N 2.900 111.683 108.800 -0.028 0.000 2.132 495 G HA2 -0.293 3.695 3.960 0.046 0.000 0.228 495 G HA3 -0.293 3.695 3.960 0.046 0.000 0.228 495 G C -0.245 174.630 174.900 -0.041 0.000 1.000 495 G CA 0.190 45.265 45.100 -0.041 0.000 0.693 495 G HN 0.611 nan 8.290 nan 0.000 0.515 496 E N 0.140 120.321 120.200 -0.032 0.000 2.158 496 E HA 0.552 4.930 4.350 0.046 0.000 0.271 496 E C 0.033 176.614 176.600 -0.031 0.000 0.911 496 E CA -0.841 55.544 56.400 -0.024 0.000 0.767 496 E CB 1.594 31.288 29.700 -0.010 0.000 1.120 496 E HN 0.114 nan 8.360 nan 0.000 0.405 497 V N 6.828 126.723 119.914 -0.031 0.000 2.389 497 V HA 0.247 4.395 4.120 0.046 0.000 0.264 497 V C 0.174 176.259 176.094 -0.016 0.000 1.049 497 V CA -0.204 62.074 62.300 -0.037 0.000 0.932 497 V CB 0.348 32.149 31.823 -0.036 0.000 1.011 497 V HN 0.641 nan 8.190 nan 0.000 0.475 498 I N 4.203 124.765 120.570 -0.014 0.000 2.433 498 I HA 0.812 5.010 4.170 0.046 0.000 0.292 498 I C 0.512 176.640 176.117 0.018 0.000 1.001 498 I CA -0.148 61.156 61.300 0.006 0.000 1.119 498 I CB 1.470 39.478 38.000 0.014 0.000 1.289 498 I HN 0.646 nan 8.210 nan 0.000 0.438 499 G N 7.739 116.561 108.800 0.036 0.000 2.388 499 G HA2 0.672 4.659 3.960 0.046 0.000 0.330 499 G HA3 0.672 4.659 3.960 0.046 0.000 0.330 499 G C -1.029 173.913 174.900 0.070 0.000 1.142 499 G CA -0.566 44.572 45.100 0.064 0.000 0.908 499 G HN 0.569 nan 8.290 nan 0.000 0.473 500 I N 1.911 122.528 120.570 0.078 0.000 2.418 500 I HA 0.437 4.634 4.170 0.046 0.000 0.287 500 I C 0.042 176.217 176.117 0.096 0.000 1.008 500 I CA -1.010 60.335 61.300 0.074 0.000 1.104 500 I CB 1.926 39.955 38.000 0.049 0.000 1.264 500 I HN 0.398 nan 8.210 nan 0.000 0.438 501 V N 2.516 122.498 119.914 0.114 0.000 3.126 501 V HA 1.133 5.281 4.120 0.046 0.000 0.314 501 V C -0.059 176.097 176.094 0.104 0.000 1.138 501 V CA -0.509 61.863 62.300 0.121 0.000 1.034 501 V CB 1.644 33.569 31.823 0.169 0.000 1.075 501 V HN 1.013 nan 8.190 nan 0.000 0.442 502 G N 0.693 109.546 108.800 0.088 0.000 2.350 502 G HA2 0.265 4.252 3.960 0.046 0.000 0.304 502 G HA3 0.265 4.252 3.960 0.046 0.000 0.304 502 G C -1.038 173.902 174.900 0.066 0.000 1.421 502 G CA -1.065 44.083 45.100 0.080 0.000 0.934 502 G HN 0.936 nan 8.290 nan 0.000 0.632 503 R N -0.062 120.478 120.500 0.067 0.000 2.758 503 R HA 0.289 4.657 4.340 0.046 0.000 0.263 503 R C 1.169 177.496 176.300 0.046 0.000 1.010 503 R CA 0.673 56.808 56.100 0.058 0.000 1.114 503 R CB 0.365 30.701 30.300 0.061 0.000 0.985 503 R HN 0.641 nan 8.270 nan 0.000 0.439 504 S N 0.892 116.614 115.700 0.038 0.000 2.546 504 S HA 0.151 4.649 4.470 0.046 0.000 0.290 504 S C 1.141 175.760 174.600 0.031 0.000 1.262 504 S CA 0.927 59.145 58.200 0.031 0.000 1.083 504 S CB 0.013 63.227 63.200 0.022 0.000 0.859 504 S HN 0.815 nan 8.310 nan 0.000 0.495 505 G N 3.234 112.053 108.800 0.033 0.000 2.176 505 G HA2 -0.280 3.708 3.960 0.046 0.000 0.232 505 G HA3 -0.280 3.708 3.960 0.046 0.000 0.232 505 G C 0.840 175.765 174.900 0.042 0.000 0.986 505 G CA 0.579 45.700 45.100 0.033 0.000 0.643 505 G HN 1.444 nan 8.290 nan 0.000 0.522 506 S N -0.300 115.427 115.700 0.044 0.000 2.515 506 S HA 0.396 4.894 4.470 0.046 0.000 0.231 506 S C 2.024 176.651 174.600 0.046 0.000 0.987 506 S CA 1.352 59.578 58.200 0.043 0.000 0.936 506 S CB 0.225 63.451 63.200 0.044 0.000 0.766 506 S HN 2.350 nan 8.310 nan 0.000 0.528 507 G N 1.206 110.039 108.800 0.055 0.000 2.151 507 G HA2 -0.186 3.802 3.960 0.046 0.000 0.156 507 G HA3 -0.186 3.802 3.960 0.046 0.000 0.156 507 G C 0.538 175.464 174.900 0.043 0.000 1.017 507 G CA 0.130 45.269 45.100 0.065 0.000 0.686 507 G HN 0.460 nan 8.290 nan 0.000 0.503 508 K N 0.342 120.769 120.400 0.045 0.000 2.001 508 K HA 0.029 4.377 4.320 0.046 0.000 0.208 508 K C 2.614 179.243 176.600 0.047 0.000 1.048 508 K CA 1.557 57.866 56.287 0.037 0.000 0.932 508 K CB -0.271 32.259 32.500 0.049 0.000 0.715 508 K HN 0.244 nan 8.250 nan 0.000 0.437 509 S N 0.703 116.445 115.700 0.071 0.000 2.356 509 S HA -0.134 4.363 4.470 0.046 0.000 0.223 509 S C 2.068 176.731 174.600 0.104 0.000 1.032 509 S CA 1.764 60.020 58.200 0.094 0.000 1.005 509 S CB -0.410 62.850 63.200 0.101 0.000 0.867 509 S HN 0.339 nan 8.310 nan 0.000 0.449 510 T N 3.311 117.933 114.554 0.113 0.000 2.665 510 T HA -0.090 4.288 4.350 0.046 0.000 0.268 510 T C 1.730 176.411 174.700 -0.032 0.000 1.035 510 T CA 0.978 63.132 62.100 0.090 0.000 1.151 510 T CB -0.502 68.462 68.868 0.159 0.000 0.862 510 T HN 0.166 nan 8.240 nan 0.000 0.438 511 L N 0.982 122.178 121.223 -0.046 0.000 2.013 511 L HA -0.184 4.184 4.340 0.046 0.000 0.212 511 L C 2.481 179.349 176.870 -0.003 0.000 1.073 511 L CA 2.055 56.816 54.840 -0.133 0.000 0.753 511 L CB -1.435 40.504 42.059 -0.200 0.000 0.890 511 L HN 0.295 nan 8.230 nan 0.000 0.432 512 T N -0.232 114.353 114.554 0.052 0.000 2.833 512 T HA -0.187 4.190 4.350 0.046 0.000 0.269 512 T C 1.841 176.633 174.700 0.154 0.000 1.054 512 T CA 1.308 63.479 62.100 0.118 0.000 1.135 512 T CB -0.005 68.930 68.868 0.112 0.000 0.869 512 T HN 0.345 nan 8.240 nan 0.000 0.466 513 K N 0.543 121.038 120.400 0.158 0.000 2.283 513 K HA 0.135 4.482 4.320 0.046 0.000 0.202 513 K C 1.912 178.616 176.600 0.174 0.000 1.048 513 K CA 0.648 57.088 56.287 0.256 0.000 0.948 513 K CB -0.073 32.615 32.500 0.314 0.000 0.742 513 K HN 0.330 nan 8.250 nan 0.000 0.458 514 L N 0.745 122.013 121.223 0.076 0.000 2.395 514 L HA -0.029 4.339 4.340 0.046 0.000 0.218 514 L C 1.851 178.771 176.870 0.083 0.000 1.130 514 L CA 0.662 55.534 54.840 0.054 0.000 0.826 514 L CB -0.254 41.861 42.059 0.093 0.000 0.941 514 L HN 0.194 nan 8.230 nan 0.000 0.451 515 I N -0.860 119.782 120.570 0.121 0.000 2.761 515 I HA -0.183 4.014 4.170 0.046 0.000 0.261 515 I C 1.669 177.764 176.117 -0.036 0.000 1.198 515 I CA 0.843 62.166 61.300 0.038 0.000 1.482 515 I CB -0.119 37.937 38.000 0.093 0.000 1.100 515 I HN 0.317 nan 8.210 nan 0.000 0.445 516 Q N 0.718 120.486 119.800 -0.053 0.000 2.247 516 Q HA 0.174 4.542 4.340 0.046 0.000 0.204 516 Q C 0.413 176.237 176.000 -0.293 0.000 0.872 516 Q CA -0.222 55.448 55.803 -0.222 0.000 0.951 516 Q CB 0.443 28.969 28.738 -0.353 0.000 1.099 516 Q HN 0.202 nan 8.270 nan 0.000 0.501 517 R N -0.064 120.365 120.500 -0.118 0.000 3.502 517 R HA -0.238 4.130 4.340 0.046 0.000 0.266 517 R C -0.305 175.950 176.300 -0.075 0.000 1.077 517 R CA 0.222 56.283 56.100 -0.066 0.000 0.718 517 R CB -1.806 28.461 30.300 -0.055 0.000 1.120 517 R HN 0.419 nan 8.270 nan 0.000 0.457 518 F N -1.132 118.805 119.950 -0.021 0.000 2.293 518 F HA -0.070 4.482 4.527 0.041 0.000 0.300 518 F C 0.826 176.402 175.800 -0.373 0.000 1.086 518 F CA 0.787 58.709 58.000 -0.130 0.000 1.375 518 F CB 0.126 39.134 39.000 0.013 0.000 1.045 518 F HN 0.110 nan 8.300 nan 0.000 0.516 519 Y N -1.219 119.181 120.300 0.167 0.000 2.534 519 Y HA 0.393 4.970 4.550 0.044 0.000 0.345 519 Y C -0.552 175.390 175.900 0.070 0.000 1.031 519 Y CA -1.533 56.647 58.100 0.132 0.000 1.022 519 Y CB 1.675 40.198 38.460 0.104 0.000 1.292 519 Y HN -0.338 nan 8.280 nan 0.000 0.459 520 I N 6.214 126.974 120.570 0.317 0.000 2.331 520 I HA 0.445 4.643 4.170 0.046 0.000 0.292 520 I C -2.334 173.980 176.117 0.329 0.000 0.998 520 I CA -2.176 59.260 61.300 0.227 0.000 1.267 520 I CB 1.207 39.303 38.000 0.160 0.000 1.386 520 I HN 0.359 nan 8.210 nan 0.000 0.476 521 P HA 0.141 nan 4.420 nan 0.000 0.279 521 P C -0.170 177.256 177.300 0.210 0.000 1.239 521 P CA -0.254 63.044 63.100 0.330 0.000 0.789 521 P CB 0.970 32.796 31.700 0.210 0.000 0.933 522 E N 2.225 122.531 120.200 0.177 0.000 2.106 522 E HA -0.116 4.261 4.350 0.046 0.000 0.192 522 E C 0.083 176.732 176.600 0.081 0.000 0.984 522 E CA 0.709 57.166 56.400 0.094 0.000 0.806 522 E CB -0.070 29.655 29.700 0.042 0.000 0.750 522 E HN 0.296 nan 8.360 nan 0.000 0.458 523 N N 0.303 119.059 118.700 0.094 0.000 2.319 523 N HA 0.392 5.160 4.740 0.046 0.000 0.305 523 N C -0.083 175.481 175.510 0.089 0.000 1.103 523 N CA 0.646 53.742 53.050 0.077 0.000 0.815 523 N CB 1.817 40.343 38.487 0.065 0.000 1.288 523 N HN 0.349 nan 8.380 nan 0.000 0.493 524 G N 1.000 109.842 108.800 0.070 0.000 2.796 524 G HA2 -0.206 3.782 3.960 0.046 0.000 0.226 524 G HA3 -0.206 3.782 3.960 0.046 0.000 0.226 524 G C -1.274 173.664 174.900 0.062 0.000 1.381 524 G CA -0.388 44.753 45.100 0.069 0.000 0.867 524 G HN 0.555 nan 8.290 nan 0.000 0.552 525 Q N -1.802 118.026 119.800 0.047 0.000 2.394 525 Q HA 0.689 5.057 4.340 0.046 0.000 0.273 525 Q C -0.329 175.646 176.000 -0.042 0.000 1.089 525 Q CA -0.713 55.096 55.803 0.010 0.000 0.812 525 Q CB 2.590 31.325 28.738 -0.006 0.000 1.353 525 Q HN 1.348 nan 8.270 nan 0.000 0.438 526 V N 3.586 123.437 119.914 -0.105 0.000 2.384 526 V HA 0.674 4.822 4.120 0.046 0.000 0.287 526 V C -1.715 174.257 176.094 -0.204 0.000 1.020 526 V CA -0.542 61.578 62.300 -0.301 0.000 0.850 526 V CB 0.604 32.203 31.823 -0.373 0.000 0.987 526 V HN 0.657 nan 8.190 nan 0.000 0.436 527 L N 7.477 128.566 121.223 -0.223 0.000 2.381 527 L HA 0.654 5.022 4.340 0.046 0.000 0.268 527 L C -0.474 176.353 176.870 -0.072 0.000 0.997 527 L CA -0.301 54.481 54.840 -0.097 0.000 0.818 527 L CB 2.053 44.068 42.059 -0.073 0.000 1.310 527 L HN 0.462 nan 8.230 nan 0.000 0.416 528 I N 1.712 122.315 120.570 0.054 0.000 2.382 528 I HA 0.251 4.449 4.170 0.046 0.000 0.286 528 I C -0.291 175.930 176.117 0.174 0.000 1.002 528 I CA -0.461 60.908 61.300 0.115 0.000 1.135 528 I CB 1.502 39.612 38.000 0.182 0.000 1.288 528 I HN 0.713 nan 8.210 nan 0.000 0.448 529 D N 5.458 125.901 120.400 0.072 0.000 2.692 529 D HA -0.216 4.452 4.640 0.046 0.000 0.233 529 D C 1.128 177.328 176.300 -0.165 0.000 1.172 529 D CA 1.739 55.744 54.000 0.008 0.000 0.636 529 D CB -0.525 40.329 40.800 0.090 0.000 1.028 529 D HN 1.076 nan 8.370 nan 0.000 0.419 530 G N -0.435 108.277 108.800 -0.146 0.000 2.336 530 G HA2 -0.365 3.623 3.960 0.046 0.000 0.233 530 G HA3 -0.365 3.623 3.960 0.046 0.000 0.233 530 G C 0.226 174.992 174.900 -0.223 0.000 1.053 530 G CA 0.225 45.194 45.100 -0.218 0.000 0.625 530 G HN 0.673 nan 8.290 nan 0.000 0.511 531 H N 2.114 121.165 119.070 -0.032 0.000 3.017 531 H HA 0.421 5.004 4.556 0.045 0.000 0.276 531 H C 0.151 175.451 175.328 -0.046 0.000 1.062 531 H CA 0.016 56.016 56.048 -0.080 0.000 1.486 531 H CB 0.780 30.437 29.762 -0.176 0.000 1.507 531 H HN 0.202 nan 8.280 nan 0.000 0.508 532 D N 3.301 123.724 120.400 0.038 0.000 2.458 532 D HA -0.062 4.606 4.640 0.046 0.000 0.243 532 D C 0.903 177.220 176.300 0.027 0.000 1.146 532 D CA 0.128 54.134 54.000 0.011 0.000 0.877 532 D CB 0.954 41.750 40.800 -0.006 0.000 1.176 532 D HN 0.573 nan 8.370 nan 0.000 0.461 533 L N 3.114 124.352 121.223 0.025 0.000 2.610 533 L HA -0.037 4.331 4.340 0.046 0.000 0.232 533 L C 2.143 179.030 176.870 0.027 0.000 1.149 533 L CA 0.297 55.164 54.840 0.046 0.000 0.872 533 L CB -0.200 41.873 42.059 0.023 0.000 0.992 533 L HN 0.425 nan 8.230 nan 0.000 0.447 534 A N 0.934 123.763 122.820 0.015 0.000 1.898 534 A HA -0.119 4.228 4.320 0.046 0.000 0.214 534 A C 2.092 179.679 177.584 0.005 0.000 1.183 534 A CA 1.374 53.420 52.037 0.016 0.000 0.622 534 A CB -0.235 18.776 19.000 0.018 0.000 0.824 534 A HN 0.425 nan 8.150 nan 0.000 0.444 535 L N -2.495 118.723 121.223 -0.008 0.000 2.354 535 L HA 0.548 4.916 4.340 0.046 0.000 0.212 535 L C 1.286 178.121 176.870 -0.059 0.000 1.091 535 L CA 0.436 55.258 54.840 -0.029 0.000 0.828 535 L CB -1.070 40.968 42.059 -0.035 0.000 0.973 535 L HN 0.158 nan 8.230 nan 0.000 0.461 536 A N 0.980 123.762 122.820 -0.062 0.000 2.507 536 A HA 0.070 4.418 4.320 0.046 0.000 0.235 536 A C -0.178 177.375 177.584 -0.052 0.000 1.070 536 A CA 0.185 52.144 52.037 -0.130 0.000 0.768 536 A CB -0.525 18.455 19.000 -0.034 0.000 1.011 536 A HN 0.523 nan 8.150 nan 0.000 0.502 537 D N 1.724 122.066 120.400 -0.095 0.000 2.458 537 D HA 0.195 4.863 4.640 0.046 0.000 0.243 537 D C -1.084 175.291 176.300 0.125 0.000 1.146 537 D CA -0.931 53.073 54.000 0.007 0.000 0.877 537 D CB 0.820 41.608 40.800 -0.019 0.000 1.176 537 D HN 0.226 nan 8.370 nan 0.000 0.461 538 P HA -0.117 nan 4.420 nan 0.000 0.219 538 P C 0.305 177.636 177.300 0.050 0.000 1.150 538 P CA 1.226 64.357 63.100 0.052 0.000 0.814 538 P CB 0.216 31.928 31.700 0.019 0.000 0.787 539 N N -1.110 117.631 118.700 0.069 0.000 2.207 539 N HA -0.114 4.654 4.740 0.046 0.000 0.182 539 N C 1.701 177.255 175.510 0.073 0.000 1.020 539 N CA 0.501 53.581 53.050 0.051 0.000 0.858 539 N CB -0.669 37.846 38.487 0.047 0.000 0.991 539 N HN 0.114 nan 8.380 nan 0.000 0.427 540 W N 2.124 123.385 121.300 -0.066 0.000 2.325 540 W HA -0.184 4.506 4.660 0.050 0.000 0.299 540 W C 1.897 178.369 176.519 -0.077 0.000 1.215 540 W CA 1.013 58.312 57.345 -0.076 0.000 1.244 540 W CB -0.373 29.028 29.460 -0.099 0.000 1.140 540 W HN 0.092 nan 8.180 nan 0.000 0.523 541 L N 1.495 122.757 121.223 0.064 0.000 2.017 541 L HA -0.120 4.248 4.340 0.046 0.000 0.208 541 L C 2.512 179.234 176.870 -0.248 0.000 1.073 541 L CA 2.137 56.896 54.840 -0.135 0.000 0.745 541 L CB -0.812 41.266 42.059 0.031 0.000 0.894 541 L HN -0.080 nan 8.230 nan 0.000 0.432 542 R N -0.924 119.476 120.500 -0.165 0.000 2.189 542 R HA -0.091 4.276 4.340 0.046 0.000 0.223 542 R C 2.212 178.410 176.300 -0.169 0.000 1.092 542 R CA 0.942 56.946 56.100 -0.160 0.000 0.989 542 R CB -0.157 30.078 30.300 -0.107 0.000 0.876 542 R HN 0.288 nan 8.270 nan 0.000 0.457 543 R N -0.111 120.258 120.500 -0.219 0.000 2.200 543 R HA -0.003 4.365 4.340 0.046 0.000 0.208 543 R C 2.021 178.155 176.300 -0.276 0.000 1.033 543 R CA 0.736 56.704 56.100 -0.220 0.000 1.000 543 R CB 0.190 30.358 30.300 -0.220 0.000 0.906 543 R HN 0.110 nan 8.270 nan 0.000 0.462 544 Q N -0.556 119.007 119.800 -0.394 0.000 2.137 544 Q HA 0.079 4.447 4.340 0.046 0.000 0.198 544 Q C 0.072 175.938 176.000 -0.222 0.000 0.960 544 Q CA 0.777 56.347 55.803 -0.389 0.000 0.847 544 Q CB 0.379 28.768 28.738 -0.581 0.000 0.915 544 Q HN 0.070 nan 8.270 nan 0.000 0.448 545 V N 0.455 120.259 119.914 -0.183 0.000 2.448 545 V HA 0.686 4.834 4.120 0.046 0.000 0.295 545 V C 0.083 176.140 176.094 -0.062 0.000 1.025 545 V CA -0.742 61.495 62.300 -0.105 0.000 0.859 545 V CB 1.564 33.330 31.823 -0.095 0.000 0.988 545 V HN 0.180 nan 8.190 nan 0.000 0.431 546 G N 3.065 111.855 108.800 -0.017 0.000 2.415 546 G HA2 0.660 4.647 3.960 0.046 0.000 0.327 546 G HA3 0.660 4.647 3.960 0.046 0.000 0.327 546 G C -1.319 173.625 174.900 0.074 0.000 1.182 546 G CA -0.504 44.610 45.100 0.024 0.000 0.924 546 G HN 0.549 nan 8.290 nan 0.000 0.470 547 V N 1.796 121.763 119.914 0.088 0.000 2.588 547 V HA 0.476 4.624 4.120 0.046 0.000 0.304 547 V C -0.473 175.684 176.094 0.106 0.000 1.042 547 V CA -0.701 61.671 62.300 0.120 0.000 0.877 547 V CB 2.005 33.901 31.823 0.122 0.000 0.996 547 V HN 0.555 nan 8.190 nan 0.000 0.425 548 V N 6.313 126.295 119.914 0.113 0.000 2.326 548 V HA 0.440 4.587 4.120 0.046 0.000 0.281 548 V C 0.089 176.171 176.094 -0.021 0.000 1.015 548 V CA -0.357 61.941 62.300 -0.004 0.000 0.823 548 V CB 1.229 32.948 31.823 -0.173 0.000 1.009 548 V HN 0.651 nan 8.190 nan 0.000 0.436 549 L N 2.714 123.936 121.223 -0.003 0.000 2.479 549 L HA 0.271 4.638 4.340 0.046 0.000 0.248 549 L C 1.947 178.795 176.870 -0.037 0.000 1.205 549 L CA -0.043 54.798 54.840 0.003 0.000 0.817 549 L CB 0.347 42.419 42.059 0.020 0.000 1.162 549 L HN 0.663 nan 8.230 nan 0.000 0.486 550 Q N -0.183 119.603 119.800 -0.023 0.000 2.152 550 Q HA -0.187 4.180 4.340 0.046 0.000 0.206 550 Q C -0.227 175.749 176.000 -0.040 0.000 0.985 550 Q CA 1.556 57.338 55.803 -0.035 0.000 0.863 550 Q CB 0.279 29.006 28.738 -0.017 0.000 0.904 550 Q HN 0.558 nan 8.270 nan 0.000 0.422 551 D N -0.279 120.105 120.400 -0.026 0.000 2.787 551 D HA 0.340 5.008 4.640 0.046 0.000 0.246 551 D C -1.695 174.596 176.300 -0.016 0.000 1.150 551 D CA -0.518 53.467 54.000 -0.025 0.000 0.864 551 D CB 1.310 42.098 40.800 -0.020 0.000 1.481 551 D HN 0.146 nan 8.370 nan 0.000 0.509 552 N N 1.197 119.888 118.700 -0.016 0.000 2.238 552 N HA 0.290 5.058 4.740 0.046 0.000 0.302 552 N C 1.440 176.951 175.510 0.001 0.000 1.072 552 N CA -0.862 52.185 53.050 -0.005 0.000 0.792 552 N CB 2.259 40.742 38.487 -0.006 0.000 1.425 552 N HN 0.090 nan 8.380 nan 0.000 0.478 553 V N 0.838 120.757 119.914 0.008 0.000 2.232 553 V HA -0.212 3.936 4.120 0.046 0.000 0.251 553 V C 0.707 176.807 176.094 0.011 0.000 1.048 553 V CA 0.834 63.140 62.300 0.010 0.000 1.029 553 V CB -1.317 30.515 31.823 0.016 0.000 0.658 553 V HN 0.763 nan 8.190 nan 0.000 0.464 554 L N -0.357 120.876 121.223 0.017 0.000 2.648 554 L HA -0.116 4.252 4.340 0.046 0.000 0.643 554 L C -0.188 176.694 176.870 0.020 0.000 1.007 554 L CA -0.315 54.538 54.840 0.022 0.000 1.346 554 L CB -0.728 41.345 42.059 0.023 0.000 1.929 554 L HN 0.474 nan 8.230 nan 0.000 0.915 555 L N 2.430 123.667 121.223 0.023 0.000 2.499 555 L HA -0.026 4.342 4.340 0.046 0.000 0.281 555 L C 1.259 178.141 176.870 0.020 0.000 1.234 555 L CA 0.243 55.096 54.840 0.021 0.000 0.839 555 L CB 0.119 42.191 42.059 0.022 0.000 1.104 555 L HN 0.517 nan 8.230 nan 0.000 0.500 556 N N 3.317 122.027 118.700 0.017 0.000 2.819 556 N HA 0.142 4.910 4.740 0.046 0.000 0.284 556 N C -0.543 174.978 175.510 0.018 0.000 1.196 556 N CA -0.078 52.981 53.050 0.015 0.000 1.114 556 N CB -0.084 38.410 38.487 0.011 0.000 1.437 556 N HN 0.588 nan 8.380 nan 0.000 0.518 557 R N -0.701 119.812 120.500 0.022 0.000 3.263 557 R HA 0.368 4.736 4.340 0.046 0.000 0.262 557 R C -0.788 175.531 176.300 0.032 0.000 0.996 557 R CA -0.923 55.192 56.100 0.025 0.000 0.858 557 R CB -0.438 29.877 30.300 0.024 0.000 1.538 557 R HN 0.193 nan 8.270 nan 0.000 0.419 558 S N -0.221 115.501 115.700 0.036 0.000 2.584 558 S HA 0.177 4.674 4.470 0.046 0.000 0.270 558 S C 1.398 176.034 174.600 0.061 0.000 1.346 558 S CA -0.628 57.601 58.200 0.047 0.000 1.018 558 S CB 0.266 63.498 63.200 0.054 0.000 0.899 558 S HN 0.518 nan 8.310 nan 0.000 0.542 559 I N 1.058 121.672 120.570 0.074 0.000 2.202 559 I HA -0.122 4.076 4.170 0.046 0.000 0.242 559 I C 2.448 178.650 176.117 0.142 0.000 1.091 559 I CA 1.266 62.624 61.300 0.097 0.000 1.368 559 I CB -0.507 37.532 38.000 0.064 0.000 1.058 559 I HN 0.717 nan 8.210 nan 0.000 0.410 560 I N 1.103 121.781 120.570 0.180 0.000 2.145 560 I HA -0.407 3.791 4.170 0.046 0.000 0.244 560 I C 2.280 178.440 176.117 0.072 0.000 1.075 560 I CA 2.044 63.423 61.300 0.133 0.000 1.332 560 I CB -0.467 37.595 38.000 0.103 0.000 1.033 560 I HN 0.305 nan 8.210 nan 0.000 0.410 561 D N -0.250 120.187 120.400 0.061 0.000 2.144 561 D HA -0.198 4.470 4.640 0.046 0.000 0.200 561 D C 1.845 178.171 176.300 0.043 0.000 0.978 561 D CA 1.476 55.502 54.000 0.043 0.000 0.833 561 D CB -0.114 40.708 40.800 0.036 0.000 0.961 561 D HN 0.517 nan 8.370 nan 0.000 0.470 562 N N -0.106 118.626 118.700 0.053 0.000 2.084 562 N HA -0.074 4.694 4.740 0.046 0.000 0.190 562 N C 2.050 177.592 175.510 0.053 0.000 1.030 562 N CA 0.952 54.032 53.050 0.051 0.000 0.849 562 N CB 0.057 38.577 38.487 0.055 0.000 1.012 562 N HN 0.209 nan 8.380 nan 0.000 0.423 563 I N -0.199 120.411 120.570 0.067 0.000 2.315 563 I HA -0.173 4.025 4.170 0.046 0.000 0.248 563 I C 1.461 177.605 176.117 0.044 0.000 1.117 563 I CA 0.835 62.173 61.300 0.064 0.000 1.404 563 I CB -0.132 37.919 38.000 0.085 0.000 1.071 563 I HN 0.075 nan 8.210 nan 0.000 0.419 564 S N 0.799 116.520 115.700 0.036 0.000 2.603 564 S HA 0.043 4.540 4.470 0.046 0.000 0.229 564 S C 1.847 176.459 174.600 0.020 0.000 0.972 564 S CA 0.438 58.651 58.200 0.021 0.000 0.935 564 S CB -0.245 62.963 63.200 0.014 0.000 0.769 564 S HN 0.327 nan 8.310 nan 0.000 0.536 565 L N 0.891 122.128 121.223 0.025 0.000 2.187 565 L HA -0.191 4.177 4.340 0.046 0.000 0.213 565 L C 2.551 179.431 176.870 0.017 0.000 1.100 565 L CA 1.291 56.144 54.840 0.021 0.000 0.765 565 L CB -0.430 41.644 42.059 0.025 0.000 0.904 565 L HN 0.377 nan 8.230 nan 0.000 0.437 566 A N -1.019 121.813 122.820 0.020 0.000 2.016 566 A HA -0.069 4.279 4.320 0.046 0.000 0.217 566 A C 1.037 178.626 177.584 0.009 0.000 1.162 566 A CA 1.061 53.108 52.037 0.017 0.000 0.662 566 A CB -0.129 18.886 19.000 0.026 0.000 0.812 566 A HN 0.433 nan 8.150 nan 0.000 0.450 567 N N -0.214 118.491 118.700 0.008 0.000 2.722 567 N HA 0.232 5.000 4.740 0.046 0.000 0.242 567 N C -3.309 172.200 175.510 -0.001 0.000 1.398 567 N CA -1.776 51.275 53.050 0.001 0.000 0.755 567 N CB 1.150 39.636 38.487 -0.001 0.000 1.268 567 N HN -0.045 nan 8.380 nan 0.000 0.522 568 P HA 0.197 nan 4.420 nan 0.000 0.263 568 P C 0.786 178.083 177.300 -0.004 0.000 1.195 568 P CA 0.863 63.962 63.100 -0.000 0.000 0.762 568 P CB 0.578 32.279 31.700 0.001 0.000 0.799 569 G N 2.190 110.987 108.800 -0.006 0.000 2.179 569 G HA2 -0.217 3.771 3.960 0.046 0.000 0.220 569 G HA3 -0.217 3.771 3.960 0.046 0.000 0.220 569 G C 0.185 175.075 174.900 -0.016 0.000 0.990 569 G CA -0.404 44.691 45.100 -0.010 0.000 0.646 569 G HN 0.450 nan 8.290 nan 0.000 0.517 570 M N 2.332 121.922 119.600 -0.017 0.000 2.249 570 M HA 0.347 4.855 4.480 0.046 0.000 0.340 570 M C 1.495 177.775 176.300 -0.034 0.000 1.166 570 M CA 0.671 55.956 55.300 -0.025 0.000 1.115 570 M CB 0.661 33.248 32.600 -0.022 0.000 1.606 570 M HN 0.588 nan 8.290 nan 0.000 0.448 571 S N 2.194 117.868 115.700 -0.042 0.000 2.614 571 S HA 0.200 4.698 4.470 0.046 0.000 0.265 571 S C 1.090 175.646 174.600 -0.074 0.000 1.303 571 S CA -1.047 57.123 58.200 -0.050 0.000 1.000 571 S CB 0.790 63.961 63.200 -0.048 0.000 0.935 571 S HN 0.542 nan 8.310 nan 0.000 0.551 572 V N 0.953 120.817 119.914 -0.084 0.000 2.287 572 V HA -0.197 3.951 4.120 0.046 0.000 0.248 572 V C 2.709 178.708 176.094 -0.158 0.000 1.053 572 V CA 2.298 64.513 62.300 -0.141 0.000 1.027 572 V CB -1.581 30.176 31.823 -0.110 0.000 0.646 572 V HN 1.044 nan 8.190 nan 0.000 0.447 573 E N 0.426 120.568 120.200 -0.096 0.000 2.070 573 E HA -0.291 4.087 4.350 0.046 0.000 0.197 573 E C 2.326 178.893 176.600 -0.055 0.000 1.004 573 E CA 1.707 58.063 56.400 -0.073 0.000 0.805 573 E CB -0.108 29.559 29.700 -0.055 0.000 0.744 573 E HN 0.556 nan 8.360 nan 0.000 0.451 574 K N -0.112 120.254 120.400 -0.057 0.000 2.097 574 K HA -0.095 4.253 4.320 0.046 0.000 0.205 574 K C 2.140 178.754 176.600 0.023 0.000 1.050 574 K CA 1.107 57.382 56.287 -0.020 0.000 0.938 574 K CB 0.103 32.574 32.500 -0.048 0.000 0.718 574 K HN 0.096 nan 8.250 nan 0.000 0.442 575 V N 1.818 121.689 119.914 -0.071 0.000 2.295 575 V HA -0.256 3.892 4.120 0.046 0.000 0.246 575 V C 2.216 178.225 176.094 -0.141 0.000 1.049 575 V CA 1.540 63.769 62.300 -0.119 0.000 1.024 575 V CB -0.428 31.246 31.823 -0.248 0.000 0.648 575 V HN 0.242 nan 8.190 nan 0.000 0.447 576 I N -0.688 119.746 120.570 -0.227 0.000 2.091 576 I HA -0.368 3.830 4.170 0.046 0.000 0.239 576 I C 2.465 178.554 176.117 -0.047 0.000 1.061 576 I CA 2.598 63.824 61.300 -0.125 0.000 1.317 576 I CB -0.628 37.284 38.000 -0.147 0.000 1.031 576 I HN 0.362 nan 8.210 nan 0.000 0.401 577 Y N 1.660 121.887 120.300 -0.122 0.000 2.069 577 Y HA -0.396 4.182 4.550 0.048 0.000 0.278 577 Y C 2.462 178.340 175.900 -0.037 0.000 1.175 577 Y CA 2.001 60.051 58.100 -0.083 0.000 1.134 577 Y CB -0.436 37.984 38.460 -0.065 0.000 0.965 577 Y HN 0.163 nan 8.280 nan 0.000 0.498 578 A N -0.046 122.810 122.820 0.060 0.000 2.014 578 A HA 0.054 4.401 4.320 0.046 0.000 0.218 578 A C 2.315 179.894 177.584 -0.008 0.000 1.163 578 A CA 1.363 53.403 52.037 0.005 0.000 0.652 578 A CB -1.265 17.801 19.000 0.110 0.000 0.808 578 A HN 0.633 nan 8.150 nan 0.000 0.449 579 A N -0.019 122.831 122.820 0.049 0.000 1.929 579 A HA -0.051 4.297 4.320 0.046 0.000 0.216 579 A C 2.056 179.672 177.584 0.053 0.000 1.176 579 A CA 1.568 53.669 52.037 0.106 0.000 0.628 579 A CB -0.333 18.845 19.000 0.297 0.000 0.816 579 A HN 0.485 nan 8.150 nan 0.000 0.444 580 K N -0.811 119.575 120.400 -0.022 0.000 2.063 580 K HA -0.128 4.220 4.320 0.046 0.000 0.208 580 K C 1.795 178.333 176.600 -0.102 0.000 1.048 580 K CA 1.368 57.608 56.287 -0.077 0.000 0.928 580 K CB -0.325 32.057 32.500 -0.196 0.000 0.713 580 K HN 0.327 nan 8.250 nan 0.000 0.442 581 L N 0.465 121.572 121.223 -0.193 0.000 2.083 581 L HA -0.125 4.243 4.340 0.046 0.000 0.209 581 L C 1.934 178.779 176.870 -0.042 0.000 1.083 581 L CA 1.708 56.445 54.840 -0.171 0.000 0.752 581 L CB -0.509 41.391 42.059 -0.265 0.000 0.899 581 L HN 0.132 nan 8.230 nan 0.000 0.433 582 A N -1.662 121.156 122.820 -0.003 0.000 2.275 582 A HA 0.424 4.772 4.320 0.046 0.000 0.212 582 A C 1.566 179.190 177.584 0.068 0.000 1.201 582 A CA 0.544 52.610 52.037 0.049 0.000 0.843 582 A CB -0.687 18.350 19.000 0.061 0.000 0.873 582 A HN 0.617 nan 8.150 nan 0.000 0.492 583 G N -1.839 106.996 108.800 0.058 0.000 2.176 583 G HA2 -0.053 3.935 3.960 0.046 0.000 0.252 583 G HA3 -0.053 3.935 3.960 0.046 0.000 0.252 583 G C 0.839 175.811 174.900 0.121 0.000 1.024 583 G CA 0.648 45.800 45.100 0.086 0.000 0.755 583 G HN 1.403 nan 8.290 nan 0.000 0.507 584 A N -1.184 121.675 122.820 0.065 0.000 2.140 584 A HA 0.432 4.779 4.320 0.046 0.000 0.209 584 A C 1.493 178.836 177.584 -0.402 0.000 1.181 584 A CA 1.529 53.511 52.037 -0.091 0.000 0.824 584 A CB -0.152 18.809 19.000 -0.066 0.000 0.879 584 A HN 0.844 nan 8.150 nan 0.000 0.480 585 H N 0.895 119.842 119.070 -0.204 0.000 2.352 585 H HA -0.137 4.446 4.556 0.045 0.000 0.299 585 H C 1.363 176.567 175.328 -0.207 0.000 1.097 585 H CA 2.140 58.088 56.048 -0.168 0.000 1.311 585 H CB 0.079 29.839 29.762 -0.004 0.000 1.377 585 H HN 0.364 nan 8.280 nan 0.000 0.504 586 D N -0.242 120.098 120.400 -0.100 0.000 2.117 586 D HA -0.171 4.497 4.640 0.046 0.000 0.197 586 D C 2.067 178.301 176.300 -0.110 0.000 0.987 586 D CA 1.510 55.464 54.000 -0.076 0.000 0.829 586 D CB -0.543 40.286 40.800 0.049 0.000 0.961 586 D HN 0.597 nan 8.370 nan 0.000 0.460 587 F N 0.299 120.187 119.950 -0.103 0.000 2.293 587 F HA 0.133 4.687 4.527 0.045 0.000 0.297 587 F C 2.002 177.695 175.800 -0.177 0.000 1.089 587 F CA 0.364 58.296 58.000 -0.113 0.000 1.377 587 F CB -0.788 38.165 39.000 -0.078 0.000 1.051 587 F HN -0.141 nan 8.300 nan 0.000 0.511 588 I N 0.527 120.556 120.570 -0.901 0.000 2.202 588 I HA -0.241 3.957 4.170 0.046 0.000 0.242 588 I C 2.440 178.229 176.117 -0.547 0.000 1.091 588 I CA 1.469 62.287 61.300 -0.805 0.000 1.368 588 I CB -0.692 36.599 38.000 -1.181 0.000 1.058 588 I HN 0.158 nan 8.210 nan 0.000 0.410 589 S N 0.291 115.655 115.700 -0.561 0.000 2.399 589 S HA -0.190 4.308 4.470 0.046 0.000 0.231 589 S C 1.751 176.236 174.600 -0.190 0.000 1.022 589 S CA 1.216 59.191 58.200 -0.376 0.000 0.983 589 S CB -0.332 62.619 63.200 -0.415 0.000 0.803 589 S HN 0.480 nan 8.310 nan 0.000 0.480 590 E N 0.584 120.697 120.200 -0.144 0.000 2.347 590 E HA 0.050 4.427 4.350 0.046 0.000 0.196 590 E C 0.018 176.592 176.600 -0.043 0.000 1.008 590 E CA 0.090 56.454 56.400 -0.060 0.000 0.852 590 E CB -0.162 29.528 29.700 -0.017 0.000 0.783 590 E HN 0.457 nan 8.360 nan 0.000 0.505 591 L N 1.026 122.211 121.223 -0.063 0.000 2.467 591 L HA 0.074 4.441 4.340 0.046 0.000 0.270 591 L C 1.851 178.696 176.870 -0.041 0.000 1.205 591 L CA -0.032 54.784 54.840 -0.041 0.000 0.828 591 L CB 0.440 42.468 42.059 -0.050 0.000 1.101 591 L HN -0.018 nan 8.230 nan 0.000 0.479 592 R N 0.788 121.275 120.500 -0.022 0.000 2.105 592 R HA -0.178 4.190 4.340 0.046 0.000 0.239 592 R C 1.004 177.296 176.300 -0.014 0.000 1.135 592 R CA 1.657 57.748 56.100 -0.015 0.000 0.967 592 R CB 0.215 30.511 30.300 -0.007 0.000 0.861 592 R HN 0.603 nan 8.270 nan 0.000 0.442 593 E N -1.244 118.945 120.200 -0.018 0.000 2.538 593 E HA 0.177 4.555 4.350 0.046 0.000 0.207 593 E C 0.333 176.926 176.600 -0.013 0.000 1.002 593 E CA 0.474 56.870 56.400 -0.007 0.000 0.952 593 E CB 0.962 30.663 29.700 0.002 0.000 1.031 593 E HN 0.492 nan 8.360 nan 0.000 0.476 594 G N 0.874 109.639 108.800 -0.059 0.000 2.622 594 G HA2 -0.426 3.562 3.960 0.046 0.000 0.307 594 G HA3 -0.426 3.562 3.960 0.046 0.000 0.307 594 G C 0.782 175.576 174.900 -0.178 0.000 1.226 594 G CA 0.633 45.658 45.100 -0.124 0.000 0.997 594 G HN 0.347 nan 8.290 nan 0.000 0.551 595 Y N 1.865 122.141 120.300 -0.040 0.000 2.509 595 Y HA 0.054 4.631 4.550 0.045 0.000 0.293 595 Y C 2.711 178.606 175.900 -0.008 0.000 1.133 595 Y CA 1.349 59.433 58.100 -0.027 0.000 1.283 595 Y CB 0.075 38.528 38.460 -0.013 0.000 1.001 595 Y HN 0.312 nan 8.280 nan 0.000 0.555 596 N N -1.041 117.725 118.700 0.111 0.000 2.383 596 N HA -0.045 4.722 4.740 0.046 0.000 0.192 596 N C 1.451 176.983 175.510 0.037 0.000 1.141 596 N CA 0.525 53.617 53.050 0.070 0.000 0.851 596 N CB -0.142 38.380 38.487 0.058 0.000 0.976 596 N HN 0.252 nan 8.380 nan 0.000 0.465 597 T N 1.177 115.741 114.554 0.016 0.000 2.833 597 T HA -0.015 4.363 4.350 0.046 0.000 0.269 597 T C 0.528 175.236 174.700 0.014 0.000 1.054 597 T CA 0.524 62.626 62.100 0.004 0.000 1.135 597 T CB 0.038 68.895 68.868 -0.018 0.000 0.869 597 T HN 0.225 nan 8.240 nan 0.000 0.466 598 I N 1.095 121.678 120.570 0.022 0.000 7.690 598 I HA -0.146 4.052 4.170 0.046 0.000 0.126 598 I C 0.348 176.478 176.117 0.021 0.000 1.844 598 I CA -0.379 60.935 61.300 0.023 0.000 2.037 598 I CB -2.037 35.974 38.000 0.018 0.000 3.696 598 I HN 0.104 nan 8.210 nan 0.000 0.169 599 V N 3.334 123.264 119.914 0.026 0.000 3.653 599 V HA 1.091 5.239 4.120 0.046 0.000 0.281 599 V C 1.034 177.138 176.094 0.017 0.000 1.132 599 V CA 0.474 62.789 62.300 0.024 0.000 0.915 599 V CB 1.033 32.876 31.823 0.034 0.000 1.241 599 V HN 2.382 nan 8.190 nan 0.000 0.441 600 G N -0.259 108.549 108.800 0.013 0.000 2.781 600 G HA2 -0.132 3.856 3.960 0.046 0.000 0.683 600 G HA3 -0.132 3.856 3.960 0.046 0.000 0.683 600 G C -0.488 174.415 174.900 0.005 0.000 1.390 600 G CA 0.117 45.223 45.100 0.010 0.000 0.850 600 G HN 1.175 nan 8.290 nan 0.000 0.557 601 E N 0.387 120.589 120.200 0.003 0.000 3.057 601 E HA 0.322 4.699 4.350 0.046 0.000 0.314 601 E C 1.086 177.687 176.600 0.001 0.000 1.433 601 E CA 1.192 57.592 56.400 0.000 0.000 1.546 601 E CB 0.138 29.838 29.700 -0.000 0.000 1.224 601 E HN 0.598 nan 8.360 nan 0.000 0.483 602 Q N -1.422 118.379 119.800 0.001 0.000 2.121 602 Q HA 0.078 4.446 4.340 0.046 0.000 0.158 602 Q C 0.924 176.925 176.000 0.002 0.000 0.676 602 Q CA 0.466 56.270 55.803 0.002 0.000 0.886 602 Q CB -0.197 28.544 28.738 0.004 0.000 1.157 602 Q HN 0.440 nan 8.270 nan 0.000 0.333 603 G N 0.828 109.630 108.800 0.004 0.000 2.535 603 G HA2 0.530 4.518 3.960 0.046 0.000 0.282 603 G HA3 0.530 4.518 3.960 0.046 0.000 0.282 603 G C -0.333 174.568 174.900 0.002 0.000 1.350 603 G CA 0.051 45.154 45.100 0.004 0.000 1.039 603 G HN 0.353 nan 8.290 nan 0.000 0.509 604 A N -0.263 122.558 122.820 0.002 0.000 2.505 604 A HA 0.523 4.870 4.320 0.046 0.000 0.271 604 A C 1.152 178.734 177.584 -0.003 0.000 1.112 604 A CA 0.382 52.418 52.037 -0.001 0.000 0.781 604 A CB -0.723 18.277 19.000 0.000 0.000 1.059 604 A HN 1.248 nan 8.150 nan 0.000 0.508 605 G N 1.351 110.144 108.800 -0.011 0.000 2.699 605 G HA2 0.456 4.444 3.960 0.046 0.000 0.246 605 G HA3 0.456 4.444 3.960 0.046 0.000 0.246 605 G C -0.120 174.762 174.900 -0.031 0.000 1.219 605 G CA -0.343 44.746 45.100 -0.018 0.000 0.866 605 G HN 0.754 nan 8.290 nan 0.000 0.572 606 L N -0.682 120.513 121.223 -0.047 0.000 2.277 606 L HA 0.481 4.849 4.340 0.046 0.000 0.254 606 L C 0.757 177.560 176.870 -0.111 0.000 1.044 606 L CA -1.057 53.729 54.840 -0.090 0.000 0.842 606 L CB 2.087 44.092 42.059 -0.090 0.000 1.422 606 L HN 0.709 nan 8.230 nan 0.000 0.422 607 S N -0.755 114.842 115.700 -0.170 0.000 2.600 607 S HA 0.217 4.715 4.470 0.046 0.000 0.265 607 S C 1.055 175.575 174.600 -0.134 0.000 1.325 607 S CA -0.055 58.054 58.200 -0.152 0.000 1.002 607 S CB 1.225 64.314 63.200 -0.185 0.000 0.921 607 S HN 0.795 nan 8.310 nan 0.000 0.554 608 G N 0.954 109.691 108.800 -0.105 0.000 2.459 608 G HA2 -0.050 3.938 3.960 0.046 0.000 0.217 608 G HA3 -0.050 3.938 3.960 0.046 0.000 0.217 608 G C 1.418 176.259 174.900 -0.098 0.000 1.183 608 G CA 0.679 45.728 45.100 -0.086 0.000 0.776 608 G HN 1.040 nan 8.290 nan 0.000 0.552 609 G N 0.110 108.841 108.800 -0.116 0.000 2.440 609 G HA2 -0.217 3.771 3.960 0.046 0.000 0.218 609 G HA3 -0.217 3.771 3.960 0.046 0.000 0.218 609 G C 1.838 176.662 174.900 -0.128 0.000 1.154 609 G CA 1.270 46.302 45.100 -0.113 0.000 0.767 609 G HN 0.520 nan 8.290 nan 0.000 0.552 610 Q N -0.294 119.352 119.800 -0.255 0.000 2.050 610 Q HA -0.030 4.338 4.340 0.046 0.000 0.202 610 Q C 2.861 178.823 176.000 -0.064 0.000 0.980 610 Q CA 1.097 56.653 55.803 -0.412 0.000 0.840 610 Q CB -0.159 27.979 28.738 -1.000 0.000 0.898 610 Q HN 0.381 nan 8.270 nan 0.000 0.424 611 R N 0.189 120.647 120.500 -0.071 0.000 2.091 611 R HA -0.204 4.163 4.340 0.046 0.000 0.238 611 R C 2.302 178.609 176.300 0.012 0.000 1.136 611 R CA 1.455 57.556 56.100 0.001 0.000 0.959 611 R CB -0.169 30.117 30.300 -0.024 0.000 0.856 611 R HN 0.182 nan 8.270 nan 0.000 0.437 612 Q N 0.729 120.516 119.800 -0.022 0.000 2.124 612 Q HA -0.124 4.244 4.340 0.046 0.000 0.202 612 Q C 1.789 177.782 176.000 -0.012 0.000 0.977 612 Q CA 1.625 57.407 55.803 -0.036 0.000 0.850 612 Q CB 0.057 28.756 28.738 -0.064 0.000 0.901 612 Q HN 0.154 nan 8.270 nan 0.000 0.429 613 R N -0.713 119.816 120.500 0.048 0.000 2.115 613 R HA -0.015 4.353 4.340 0.046 0.000 0.226 613 R C 1.942 178.310 176.300 0.113 0.000 1.100 613 R CA 1.005 57.166 56.100 0.101 0.000 0.980 613 R CB -0.173 30.252 30.300 0.208 0.000 0.875 613 R HN 0.271 nan 8.270 nan 0.000 0.445 614 I N 0.620 121.274 120.570 0.139 0.000 2.226 614 I HA -0.197 4.001 4.170 0.046 0.000 0.245 614 I C 2.364 178.522 176.117 0.068 0.000 1.100 614 I CA 1.415 62.782 61.300 0.112 0.000 1.374 614 I CB -1.423 36.653 38.000 0.126 0.000 1.057 614 I HN 0.144 nan 8.210 nan 0.000 0.413 615 A N 0.989 123.833 122.820 0.040 0.000 1.908 615 A HA -0.174 4.174 4.320 0.046 0.000 0.218 615 A C 2.394 179.981 177.584 0.006 0.000 1.181 615 A CA 1.519 53.565 52.037 0.014 0.000 0.627 615 A CB -0.741 18.250 19.000 -0.015 0.000 0.818 615 A HN 0.392 nan 8.150 nan 0.000 0.445 616 I N -0.506 120.057 120.570 -0.011 0.000 2.286 616 I HA -0.210 3.988 4.170 0.046 0.000 0.245 616 I C 2.978 179.133 176.117 0.065 0.000 1.104 616 I CA 0.848 62.145 61.300 -0.003 0.000 1.397 616 I CB -0.357 37.613 38.000 -0.049 0.000 1.072 616 I HN 0.344 nan 8.210 nan 0.000 0.417 617 A N 0.883 123.741 122.820 0.064 0.000 1.892 617 A HA -0.284 4.063 4.320 0.046 0.000 0.218 617 A C 2.470 180.098 177.584 0.073 0.000 1.188 617 A CA 1.871 53.951 52.037 0.072 0.000 0.631 617 A CB -0.751 18.297 19.000 0.080 0.000 0.822 617 A HN 0.313 nan 8.150 nan 0.000 0.447 618 R N -0.462 120.078 120.500 0.066 0.000 2.096 618 R HA -0.188 4.180 4.340 0.046 0.000 0.240 618 R C 2.327 178.664 176.300 0.061 0.000 1.139 618 R CA 1.699 57.835 56.100 0.059 0.000 0.952 618 R CB -0.482 29.848 30.300 0.051 0.000 0.854 618 R HN 0.491 nan 8.270 nan 0.000 0.436 619 A N 0.882 123.744 122.820 0.070 0.000 1.930 619 A HA -0.090 4.258 4.320 0.046 0.000 0.217 619 A C 2.261 179.902 177.584 0.095 0.000 1.175 619 A CA 0.976 53.066 52.037 0.088 0.000 0.627 619 A CB -0.398 18.676 19.000 0.124 0.000 0.815 619 A HN 0.321 nan 8.150 nan 0.000 0.443 620 L N -0.475 120.810 121.223 0.103 0.000 2.141 620 L HA -0.132 4.236 4.340 0.046 0.000 0.209 620 L C 2.367 179.288 176.870 0.085 0.000 1.094 620 L CA 0.819 55.717 54.840 0.097 0.000 0.763 620 L CB -0.523 41.593 42.059 0.095 0.000 0.908 620 L HN 0.237 nan 8.230 nan 0.000 0.437 621 V N -0.162 119.799 119.914 0.077 0.000 2.548 621 V HA -0.257 3.891 4.120 0.046 0.000 0.249 621 V C 2.224 178.342 176.094 0.040 0.000 1.055 621 V CA 1.809 64.148 62.300 0.064 0.000 1.065 621 V CB -0.800 31.056 31.823 0.055 0.000 0.681 621 V HN 0.570 nan 8.190 nan 0.000 0.462 622 N N 0.491 119.212 118.700 0.036 0.000 2.149 622 N HA -0.238 4.530 4.740 0.046 0.000 0.188 622 N C 0.258 175.771 175.510 0.005 0.000 1.019 622 N CA 0.865 53.925 53.050 0.017 0.000 0.857 622 N CB -0.086 38.412 38.487 0.018 0.000 0.997 622 N HN 0.528 nan 8.380 nan 0.000 0.426 623 N N 1.173 119.882 118.700 0.015 0.000 2.696 623 N HA -0.107 4.661 4.740 0.046 0.000 0.256 623 N C -2.595 172.901 175.510 -0.022 0.000 1.031 623 N CA 0.521 53.573 53.050 0.002 0.000 0.730 623 N CB -0.691 37.796 38.487 0.001 0.000 0.894 623 N HN 0.485 nan 8.380 nan 0.000 0.544 624 P HA 0.161 nan 4.420 nan 0.000 0.277 624 P C 0.761 178.024 177.300 -0.061 0.000 1.240 624 P CA -0.341 62.726 63.100 -0.056 0.000 0.798 624 P CB 1.019 32.691 31.700 -0.046 0.000 0.979 625 K N 0.884 121.231 120.400 -0.088 0.000 2.439 625 K HA 0.115 4.463 4.320 0.046 0.000 0.197 625 K C 0.541 177.102 176.600 -0.066 0.000 1.041 625 K CA 0.751 56.993 56.287 -0.075 0.000 0.970 625 K CB -0.160 32.287 32.500 -0.088 0.000 0.773 625 K HN 0.518 nan 8.250 nan 0.000 0.479 626 I N 0.964 121.492 120.570 -0.069 0.000 2.548 626 I HA 0.185 4.382 4.170 0.046 0.000 0.287 626 I C -1.301 174.796 176.117 -0.034 0.000 1.103 626 I CA -0.908 60.362 61.300 -0.049 0.000 1.049 626 I CB 2.119 40.090 38.000 -0.049 0.000 1.232 626 I HN -0.244 nan 8.210 nan 0.000 0.429 627 L N 7.874 129.078 121.223 -0.032 0.000 2.349 627 L HA 0.634 5.002 4.340 0.046 0.000 0.278 627 L C -1.062 175.815 176.870 0.011 0.000 0.996 627 L CA -0.336 54.502 54.840 -0.004 0.000 0.825 627 L CB 1.232 43.270 42.059 -0.034 0.000 1.243 627 L HN 0.319 nan 8.230 nan 0.000 0.412 628 I N 5.184 125.822 120.570 0.113 0.000 2.354 628 I HA 0.284 4.482 4.170 0.046 0.000 0.292 628 I C -0.792 175.560 176.117 0.392 0.000 0.989 628 I CA -0.307 61.093 61.300 0.168 0.000 1.188 628 I CB 1.033 39.117 38.000 0.141 0.000 1.342 628 I HN 0.409 nan 8.210 nan 0.000 0.457 629 F N 4.179 124.152 119.950 0.040 0.000 2.313 629 F HA 0.251 4.794 4.527 0.026 0.000 0.369 629 F C 0.694 176.520 175.800 0.043 0.000 1.109 629 F CA -1.222 56.801 58.000 0.039 0.000 1.132 629 F CB 0.441 39.463 39.000 0.036 0.000 1.291 629 F HN 0.370 nan 8.300 nan 0.000 0.496 630 D N 4.909 125.413 120.400 0.172 0.000 2.479 630 D HA 0.095 4.763 4.640 0.046 0.000 0.218 630 D C 0.337 176.674 176.300 0.062 0.000 1.131 630 D CA 0.257 54.325 54.000 0.112 0.000 0.916 630 D CB 0.216 41.075 40.800 0.098 0.000 1.022 630 D HN 0.492 nan 8.370 nan 0.000 0.515 631 E N 1.448 121.691 120.200 0.072 0.000 2.586 631 E HA -0.271 4.107 4.350 0.046 0.000 0.259 631 E C 0.831 177.424 176.600 -0.012 0.000 1.107 631 E CA 0.765 57.188 56.400 0.037 0.000 0.754 631 E CB -1.777 27.937 29.700 0.024 0.000 1.335 631 E HN 0.581 nan 8.360 nan 0.000 0.411 632 A N 0.189 122.978 122.820 -0.052 0.000 1.969 632 A HA -0.103 4.245 4.320 0.046 0.000 0.218 632 A C 2.168 179.653 177.584 -0.165 0.000 1.169 632 A CA 1.983 53.904 52.037 -0.194 0.000 0.635 632 A CB -0.235 18.448 19.000 -0.529 0.000 0.810 632 A HN 0.411 nan 8.150 nan 0.000 0.445 633 T N -2.919 111.586 114.554 -0.081 0.000 3.085 633 T HA 0.111 4.489 4.350 0.046 0.000 0.264 633 T C 1.576 176.253 174.700 -0.039 0.000 1.019 633 T CA 0.847 62.918 62.100 -0.048 0.000 0.910 633 T CB -0.262 68.615 68.868 0.016 0.000 1.059 633 T HN 0.537 nan 8.240 nan 0.000 0.542 634 S N 1.929 117.610 115.700 -0.031 0.000 2.402 634 S HA 0.000 4.498 4.470 0.046 0.000 0.233 634 S C 1.984 176.543 174.600 -0.070 0.000 1.030 634 S CA 0.792 58.971 58.200 -0.034 0.000 1.003 634 S CB -0.670 62.520 63.200 -0.016 0.000 0.813 634 S HN 0.736 nan 8.310 nan 0.000 0.477 635 A N -0.088 122.688 122.820 -0.075 0.000 2.423 635 A HA 0.634 4.982 4.320 0.046 0.000 0.246 635 A C 0.268 177.790 177.584 -0.104 0.000 1.278 635 A CA -0.457 51.528 52.037 -0.087 0.000 0.903 635 A CB -0.106 18.851 19.000 -0.071 0.000 0.997 635 A HN 0.420 nan 8.150 nan 0.000 0.510 636 L N 1.569 122.727 121.223 -0.109 0.000 2.360 636 L HA 0.324 4.692 4.340 0.046 0.000 0.271 636 L C 0.081 176.853 176.870 -0.163 0.000 1.057 636 L CA -0.566 54.211 54.840 -0.104 0.000 0.803 636 L CB 1.128 43.150 42.059 -0.063 0.000 1.207 636 L HN 0.453 nan 8.230 nan 0.000 0.445 637 D N 1.193 121.515 120.400 -0.131 0.000 2.357 637 D HA -0.065 4.603 4.640 0.046 0.000 0.242 637 D C 0.580 176.821 176.300 -0.098 0.000 1.153 637 D CA -0.155 53.747 54.000 -0.163 0.000 0.918 637 D CB 0.613 41.374 40.800 -0.064 0.000 1.181 637 D HN 0.465 nan 8.370 nan 0.000 0.435 638 Y N 0.112 120.426 120.300 0.023 0.000 2.207 638 Y HA -0.179 4.402 4.550 0.051 0.000 0.287 638 Y C 2.646 178.581 175.900 0.058 0.000 1.156 638 Y CA 1.473 59.595 58.100 0.038 0.000 1.182 638 Y CB -0.391 38.076 38.460 0.011 0.000 0.979 638 Y HN 0.568 nan 8.280 nan 0.000 0.521 639 E N -0.615 119.696 120.200 0.185 0.000 2.107 639 E HA -0.140 4.238 4.350 0.046 0.000 0.191 639 E C 2.230 178.913 176.600 0.137 0.000 0.982 639 E CA 1.112 57.592 56.400 0.133 0.000 0.809 639 E CB -0.035 29.717 29.700 0.086 0.000 0.756 639 E HN 0.296 nan 8.360 nan 0.000 0.459 640 S N 0.188 115.948 115.700 0.101 0.000 2.387 640 S HA -0.131 4.367 4.470 0.046 0.000 0.226 640 S C 1.758 176.419 174.600 0.101 0.000 1.026 640 S CA 0.811 59.062 58.200 0.086 0.000 0.972 640 S CB -0.077 63.151 63.200 0.047 0.000 0.814 640 S HN 0.316 nan 8.310 nan 0.000 0.477 641 E N 0.191 120.457 120.200 0.110 0.000 2.072 641 E HA -0.222 4.156 4.350 0.046 0.000 0.191 641 E C 1.860 178.557 176.600 0.162 0.000 0.985 641 E CA 1.008 57.483 56.400 0.125 0.000 0.801 641 E CB -0.092 29.682 29.700 0.123 0.000 0.750 641 E HN 0.561 nan 8.360 nan 0.000 0.452 642 H N -0.305 118.822 119.070 0.095 0.000 2.321 642 H HA -0.090 4.492 4.556 0.044 0.000 0.300 642 H C 2.022 177.391 175.328 0.068 0.000 1.087 642 H CA 1.911 58.009 56.048 0.082 0.000 1.319 642 H CB -0.147 29.660 29.762 0.075 0.000 1.379 642 H HN 0.010 nan 8.280 nan 0.000 0.501 643 V N 0.611 120.619 119.914 0.157 0.000 2.324 643 V HA -0.306 3.841 4.120 0.046 0.000 0.250 643 V C 2.451 178.572 176.094 0.045 0.000 1.060 643 V CA 2.125 64.478 62.300 0.087 0.000 1.042 643 V CB -0.552 31.325 31.823 0.091 0.000 0.650 643 V HN 0.434 nan 8.190 nan 0.000 0.450 644 I N -1.171 119.440 120.570 0.068 0.000 2.163 644 I HA -0.237 3.961 4.170 0.046 0.000 0.240 644 I C 2.550 178.706 176.117 0.065 0.000 1.081 644 I CA 1.348 62.700 61.300 0.087 0.000 1.353 644 I CB -0.401 37.681 38.000 0.137 0.000 1.054 644 I HN 0.251 nan 8.210 nan 0.000 0.407 645 M N 0.290 119.907 119.600 0.029 0.000 2.117 645 M HA -0.153 4.355 4.480 0.046 0.000 0.262 645 M C 2.373 178.620 176.300 -0.088 0.000 1.065 645 M CA 1.630 56.914 55.300 -0.027 0.000 1.114 645 M CB -1.320 31.249 32.600 -0.053 0.000 1.361 645 M HN 0.164 nan 8.290 nan 0.000 0.408 646 R N 0.354 120.754 120.500 -0.167 0.000 2.119 646 R HA -0.179 4.188 4.340 0.046 0.000 0.246 646 R C 1.673 177.962 176.300 -0.019 0.000 1.146 646 R CA 1.556 57.576 56.100 -0.133 0.000 0.962 646 R CB -0.469 29.762 30.300 -0.115 0.000 0.863 646 R HN 0.465 nan 8.270 nan 0.000 0.442 647 N N -0.012 118.686 118.700 -0.004 0.000 2.494 647 N HA -0.091 4.677 4.740 0.046 0.000 0.182 647 N C 1.360 176.885 175.510 0.024 0.000 1.076 647 N CA 0.724 53.785 53.050 0.018 0.000 0.908 647 N CB -0.010 38.474 38.487 -0.006 0.000 0.967 647 N HN 0.109 nan 8.380 nan 0.000 0.449 648 M N 0.215 119.821 119.600 0.011 0.000 2.374 648 M HA -0.068 4.439 4.480 0.046 0.000 0.264 648 M C 1.830 178.128 176.300 -0.004 0.000 1.067 648 M CA 1.039 56.325 55.300 -0.025 0.000 1.103 648 M CB -0.537 32.023 32.600 -0.068 0.000 1.402 648 M HN 0.236 nan 8.290 nan 0.000 0.444 649 H N -0.241 118.797 119.070 -0.053 0.000 2.491 649 H HA -0.081 4.502 4.556 0.044 0.000 0.290 649 H C 0.977 176.289 175.328 -0.025 0.000 1.050 649 H CA 1.335 57.360 56.048 -0.040 0.000 1.309 649 H CB 0.366 30.107 29.762 -0.036 0.000 1.392 649 H HN 0.382 nan 8.280 nan 0.000 0.554 650 K N -0.427 119.963 120.400 -0.018 0.000 2.391 650 K HA 0.191 4.538 4.320 0.046 0.000 0.197 650 K C 1.710 178.293 176.600 -0.028 0.000 1.087 650 K CA 0.037 56.301 56.287 -0.039 0.000 1.012 650 K CB 1.021 33.552 32.500 0.052 0.000 0.925 650 K HN 0.158 nan 8.250 nan 0.000 0.547 651 I N 1.087 121.641 120.570 -0.026 0.000 3.603 651 I HA -0.107 4.090 4.170 0.046 0.000 0.297 651 I C 1.985 178.068 176.117 -0.056 0.000 1.269 651 I CA 0.313 61.599 61.300 -0.023 0.000 1.361 651 I CB 0.206 38.197 38.000 -0.015 0.000 1.063 651 I HN 0.287 nan 8.210 nan 0.000 0.448 652 C N -0.351 118.899 119.300 -0.082 0.000 2.799 652 C HA 0.191 4.679 4.460 0.046 0.000 0.267 652 C C 1.179 176.117 174.990 -0.087 0.000 1.257 652 C CA -0.648 58.316 59.018 -0.090 0.000 1.702 652 C CB -0.740 26.941 27.740 -0.098 0.000 1.934 652 C HN 0.053 nan 8.230 nan 0.000 0.594 653 K N 2.154 122.497 120.400 -0.095 0.000 2.320 653 K HA 0.261 4.608 4.320 0.046 0.000 0.273 653 K C 1.372 177.938 176.600 -0.057 0.000 1.146 653 K CA 1.294 57.528 56.287 -0.089 0.000 1.144 653 K CB -0.548 31.902 32.500 -0.082 0.000 0.878 653 K HN 1.004 nan 8.250 nan 0.000 0.458 654 G N 2.732 111.500 108.800 -0.053 0.000 2.176 654 G HA2 -0.319 3.669 3.960 0.046 0.000 0.253 654 G HA3 -0.319 3.669 3.960 0.046 0.000 0.253 654 G C -0.022 174.857 174.900 -0.035 0.000 0.979 654 G CA 0.489 45.566 45.100 -0.037 0.000 0.641 654 G HN 0.654 nan 8.290 nan 0.000 0.530 655 R N -0.955 119.519 120.500 -0.044 0.000 2.707 655 R HA 0.703 5.071 4.340 0.046 0.000 0.272 655 R C -0.572 175.697 176.300 -0.051 0.000 1.011 655 R CA -0.463 55.611 56.100 -0.044 0.000 0.893 655 R CB 0.633 30.906 30.300 -0.045 0.000 1.233 655 R HN 0.035 nan 8.270 nan 0.000 0.464 656 T N 1.490 116.017 114.554 -0.045 0.000 2.919 656 T HA 0.300 4.678 4.350 0.046 0.000 0.302 656 T C -0.321 174.339 174.700 -0.066 0.000 1.031 656 T CA -0.298 61.777 62.100 -0.043 0.000 1.127 656 T CB 1.004 69.859 68.868 -0.022 0.000 0.952 656 T HN 0.316 nan 8.240 nan 0.000 0.540 657 V N 5.023 124.888 119.914 -0.081 0.000 2.409 657 V HA 0.387 4.535 4.120 0.046 0.000 0.290 657 V C -0.286 175.748 176.094 -0.101 0.000 1.017 657 V CA -0.812 61.405 62.300 -0.139 0.000 0.841 657 V CB 1.302 32.996 31.823 -0.214 0.000 1.003 657 V HN 0.743 nan 8.190 nan 0.000 0.426 658 I N 6.257 126.783 120.570 -0.072 0.000 2.339 658 I HA 0.521 4.719 4.170 0.046 0.000 0.290 658 I C -0.483 175.643 176.117 0.014 0.000 0.994 658 I CA -0.272 61.023 61.300 -0.008 0.000 1.191 658 I CB 1.673 39.695 38.000 0.037 0.000 1.343 658 I HN 0.453 nan 8.210 nan 0.000 0.458 659 I N 7.157 127.748 120.570 0.035 0.000 2.420 659 I HA 0.389 4.587 4.170 0.046 0.000 0.282 659 I C -0.138 176.046 176.117 0.112 0.000 1.019 659 I CA -0.418 60.941 61.300 0.098 0.000 1.130 659 I CB 1.836 39.882 38.000 0.077 0.000 1.262 659 I HN 0.386 nan 8.210 nan 0.000 0.454 660 I N 5.994 126.642 120.570 0.130 0.000 2.312 660 I HA 0.511 4.709 4.170 0.046 0.000 0.291 660 I C 0.375 176.558 176.117 0.110 0.000 1.031 660 I CA 0.054 61.418 61.300 0.107 0.000 1.293 660 I CB 1.016 39.074 38.000 0.097 0.000 1.403 660 I HN 0.628 nan 8.210 nan 0.000 0.484 661 A N 4.654 127.536 122.820 0.103 0.000 2.393 661 A HA 0.772 5.120 4.320 0.046 0.000 0.306 661 A C 0.443 178.075 177.584 0.081 0.000 1.050 661 A CA -0.365 51.731 52.037 0.098 0.000 0.724 661 A CB 1.629 20.699 19.000 0.117 0.000 1.248 661 A HN 0.792 nan 8.150 nan 0.000 0.424 662 A N 1.597 124.454 122.820 0.061 0.000 2.021 662 A HA 0.146 4.493 4.320 0.046 0.000 0.216 662 A C 1.358 178.968 177.584 0.044 0.000 1.163 662 A CA 0.742 52.806 52.037 0.044 0.000 0.676 662 A CB -0.067 18.949 19.000 0.026 0.000 0.818 662 A HN 0.693 nan 8.150 nan 0.000 0.453 663 R N 0.822 121.358 120.500 0.061 0.000 2.230 663 R HA 0.345 4.713 4.340 0.046 0.000 0.337 663 R C 0.119 176.487 176.300 0.113 0.000 1.063 663 R CA -0.456 55.691 56.100 0.079 0.000 0.935 663 R CB 0.224 30.575 30.300 0.085 0.000 1.121 663 R HN 0.201 nan 8.270 nan 0.000 0.486 664 L N 2.798 124.084 121.223 0.105 0.000 2.081 664 L HA -0.255 4.113 4.340 0.046 0.000 0.212 664 L C 2.337 179.330 176.870 0.205 0.000 1.080 664 L CA 2.197 57.126 54.840 0.149 0.000 0.754 664 L CB -0.577 41.541 42.059 0.098 0.000 0.893 664 L HN 0.715 nan 8.230 nan 0.000 0.433 665 S N -3.015 112.801 115.700 0.193 0.000 2.442 665 S HA -0.181 4.317 4.470 0.046 0.000 0.236 665 S C 1.919 176.617 174.600 0.163 0.000 1.007 665 S CA 1.366 59.667 58.200 0.169 0.000 0.965 665 S CB -0.915 62.375 63.200 0.150 0.000 0.773 665 S HN 0.443 nan 8.310 nan 0.000 0.504 666 T N 2.337 116.997 114.554 0.175 0.000 2.737 666 T HA -0.068 4.310 4.350 0.046 0.000 0.269 666 T C 1.533 176.315 174.700 0.137 0.000 1.040 666 T CA 1.699 63.895 62.100 0.161 0.000 1.142 666 T CB -0.484 68.473 68.868 0.147 0.000 0.861 666 T HN 0.649 nan 8.240 nan 0.000 0.456 667 V N -1.232 118.769 119.914 0.144 0.000 3.177 667 V HA 0.443 4.591 4.120 0.046 0.000 0.342 667 V C 1.572 177.741 176.094 0.125 0.000 1.379 667 V CA -0.301 62.076 62.300 0.128 0.000 1.191 667 V CB -0.218 31.690 31.823 0.142 0.000 1.167 667 V HN 0.188 nan 8.190 nan 0.000 0.471 668 K N 1.573 122.031 120.400 0.096 0.000 2.280 668 K HA -0.051 4.296 4.320 0.046 0.000 0.202 668 K C 0.995 177.594 176.600 -0.002 0.000 1.047 668 K CA 1.840 58.133 56.287 0.009 0.000 0.942 668 K CB 0.009 32.446 32.500 -0.106 0.000 0.739 668 K HN 0.723 nan 8.250 nan 0.000 0.457 669 N N -0.208 118.505 118.700 0.021 0.000 2.204 669 N HA 0.124 4.892 4.740 0.046 0.000 0.219 669 N C -0.686 174.838 175.510 0.023 0.000 1.151 669 N CA -0.492 52.567 53.050 0.014 0.000 0.867 669 N CB 1.058 39.547 38.487 0.003 0.000 1.043 669 N HN 0.070 nan 8.380 nan 0.000 0.516 670 A N 0.607 123.446 122.820 0.033 0.000 2.483 670 A HA 0.001 4.349 4.320 0.046 0.000 0.238 670 A C 0.804 178.399 177.584 0.017 0.000 1.070 670 A CA 0.073 52.124 52.037 0.024 0.000 0.770 670 A CB 0.334 19.355 19.000 0.035 0.000 1.008 670 A HN 0.210 nan 8.150 nan 0.000 0.497 671 D N -0.040 120.366 120.400 0.009 0.000 2.224 671 D HA -0.004 4.664 4.640 0.046 0.000 0.205 671 D C 0.794 177.093 176.300 -0.003 0.000 0.965 671 D CA 1.302 55.305 54.000 0.005 0.000 0.852 671 D CB 0.199 41.001 40.800 0.003 0.000 0.947 671 D HN 0.559 nan 8.370 nan 0.000 0.494 672 R N -0.123 120.375 120.500 -0.003 0.000 2.566 672 R HA 0.447 4.815 4.340 0.046 0.000 0.271 672 R C -1.814 174.481 176.300 -0.008 0.000 1.071 672 R CA -0.460 55.632 56.100 -0.014 0.000 0.915 672 R CB 1.412 31.707 30.300 -0.009 0.000 1.228 672 R HN -0.194 nan 8.270 nan 0.000 0.449 673 I N 5.335 125.885 120.570 -0.033 0.000 2.406 673 I HA 0.395 4.592 4.170 0.046 0.000 0.290 673 I C -0.281 175.824 176.117 -0.020 0.000 0.999 673 I CA -0.665 60.628 61.300 -0.012 0.000 1.124 673 I CB 1.940 39.924 38.000 -0.027 0.000 1.289 673 I HN 0.454 nan 8.210 nan 0.000 0.441 674 I N 6.592 127.173 120.570 0.019 0.000 2.336 674 I HA 0.312 4.510 4.170 0.046 0.000 0.292 674 I C -0.447 175.703 176.117 0.055 0.000 0.991 674 I CA -0.776 60.535 61.300 0.018 0.000 1.227 674 I CB 1.673 39.676 38.000 0.006 0.000 1.366 674 I HN 0.196 nan 8.210 nan 0.000 0.466 675 V N 7.127 127.077 119.914 0.059 0.000 2.370 675 V HA 0.379 4.527 4.120 0.046 0.000 0.279 675 V C 0.342 176.472 176.094 0.060 0.000 1.029 675 V CA -0.574 61.784 62.300 0.096 0.000 0.870 675 V CB 1.263 33.167 31.823 0.135 0.000 0.984 675 V HN 0.599 nan 8.190 nan 0.000 0.451 676 M N 4.082 123.717 119.600 0.058 0.000 2.367 676 M HA 0.647 5.155 4.480 0.046 0.000 0.339 676 M C -0.412 175.916 176.300 0.047 0.000 1.177 676 M CA -0.438 54.885 55.300 0.038 0.000 1.068 676 M CB 1.432 34.049 32.600 0.029 0.000 1.602 676 M HN 0.756 nan 8.290 nan 0.000 0.457 677 E N 1.888 122.109 120.200 0.035 0.000 2.349 677 E HA 0.269 4.647 4.350 0.046 0.000 0.290 677 E C -1.395 175.221 176.600 0.026 0.000 0.901 677 E CA -0.329 56.092 56.400 0.035 0.000 0.800 677 E CB 0.861 30.583 29.700 0.036 0.000 1.303 677 E HN 0.561 nan 8.360 nan 0.000 0.397 678 K N 3.598 124.015 120.400 0.027 0.000 3.451 678 K HA -0.218 4.130 4.320 0.046 0.000 0.273 678 K C 0.610 177.225 176.600 0.024 0.000 0.944 678 K CA 0.882 57.184 56.287 0.024 0.000 0.734 678 K CB -1.701 30.809 32.500 0.018 0.000 1.437 678 K HN 1.164 nan 8.250 nan 0.000 0.454 679 G N 0.279 109.095 108.800 0.027 0.000 2.153 679 G HA2 -0.372 3.616 3.960 0.046 0.000 0.252 679 G HA3 -0.372 3.616 3.960 0.046 0.000 0.252 679 G C -0.160 174.747 174.900 0.011 0.000 0.994 679 G CA 1.061 46.177 45.100 0.027 0.000 0.698 679 G HN 0.605 nan 8.290 nan 0.000 0.521 680 K N -0.938 119.466 120.400 0.006 0.000 2.536 680 K HA 0.719 5.067 4.320 0.046 0.000 0.269 680 K C -0.644 175.953 176.600 -0.004 0.000 0.965 680 K CA -1.455 54.830 56.287 -0.003 0.000 0.860 680 K CB 1.641 34.143 32.500 0.004 0.000 1.423 680 K HN 0.093 nan 8.250 nan 0.000 0.438 681 I N 2.796 123.359 120.570 -0.013 0.000 2.308 681 I HA 0.041 4.239 4.170 0.046 0.000 0.293 681 I C 0.628 176.747 176.117 0.003 0.000 1.078 681 I CA -0.541 60.755 61.300 -0.007 0.000 1.292 681 I CB 1.157 39.144 38.000 -0.022 0.000 1.423 681 I HN 0.449 nan 8.210 nan 0.000 0.493 682 V N 4.555 124.477 119.914 0.014 0.000 3.590 682 V HA 0.192 4.339 4.120 0.046 0.000 0.265 682 V C 0.609 176.713 176.094 0.017 0.000 1.239 682 V CA 0.646 62.956 62.300 0.016 0.000 1.117 682 V CB -0.745 31.092 31.823 0.023 0.000 0.818 682 V HN 0.733 nan 8.190 nan 0.000 0.451 683 E N -0.553 119.657 120.200 0.017 0.000 2.412 683 E HA 0.654 5.031 4.350 0.046 0.000 0.279 683 E C -0.989 175.603 176.600 -0.014 0.000 0.984 683 E CA -0.497 55.907 56.400 0.007 0.000 0.788 683 E CB 2.662 32.380 29.700 0.031 0.000 1.277 683 E HN 0.214 nan 8.360 nan 0.000 0.455 684 Q N 0.648 120.421 119.800 -0.046 0.000 2.721 684 Q HA 0.584 4.952 4.340 0.046 0.000 0.282 684 Q C -1.196 174.746 176.000 -0.097 0.000 0.932 684 Q CA -0.089 55.674 55.803 -0.067 0.000 0.816 684 Q CB 1.957 30.674 28.738 -0.036 0.000 1.506 684 Q HN 0.751 nan 8.270 nan 0.000 0.399 685 G N 1.700 110.434 108.800 -0.109 0.000 2.332 685 G HA2 0.057 4.044 3.960 0.046 0.000 0.265 685 G HA3 0.057 4.044 3.960 0.046 0.000 0.265 685 G C -1.589 173.236 174.900 -0.126 0.000 1.329 685 G CA -0.605 44.430 45.100 -0.108 0.000 0.949 685 G HN 0.513 nan 8.290 nan 0.000 0.476 686 K N -1.230 119.102 120.400 -0.114 0.000 2.362 686 K HA 0.447 4.794 4.320 0.046 0.000 0.245 686 K C 1.312 177.817 176.600 -0.158 0.000 1.040 686 K CA -0.121 56.114 56.287 -0.086 0.000 0.961 686 K CB 0.736 33.217 32.500 -0.032 0.000 1.252 686 K HN 0.663 nan 8.250 nan 0.000 0.503 687 H N 0.901 119.875 119.070 -0.160 0.000 2.319 687 H HA -0.122 4.460 4.556 0.043 0.000 0.299 687 H C 1.399 176.631 175.328 -0.158 0.000 1.092 687 H CA 2.083 58.036 56.048 -0.158 0.000 1.302 687 H CB 0.360 30.104 29.762 -0.030 0.000 1.373 687 H HN 0.356 nan 8.280 nan 0.000 0.497 688 K N 0.126 120.488 120.400 -0.063 0.000 2.001 688 K HA -0.131 4.217 4.320 0.046 0.000 0.208 688 K C 2.269 178.789 176.600 -0.135 0.000 1.048 688 K CA 1.592 57.822 56.287 -0.095 0.000 0.932 688 K CB -0.088 32.406 32.500 -0.010 0.000 0.715 688 K HN 0.482 nan 8.250 nan 0.000 0.437 689 E N 0.898 121.028 120.200 -0.117 0.000 2.130 689 E HA -0.212 4.166 4.350 0.046 0.000 0.196 689 E C 2.056 178.567 176.600 -0.148 0.000 0.998 689 E CA 1.135 57.469 56.400 -0.111 0.000 0.806 689 E CB -0.112 29.531 29.700 -0.096 0.000 0.738 689 E HN 0.229 nan 8.360 nan 0.000 0.459 690 L N -0.035 121.033 121.223 -0.258 0.000 2.179 690 L HA -0.115 4.252 4.340 0.046 0.000 0.208 690 L C 2.147 178.927 176.870 -0.150 0.000 1.096 690 L CA 0.250 54.910 54.840 -0.299 0.000 0.779 690 L CB 0.024 41.640 42.059 -0.738 0.000 0.922 690 L HN 0.136 nan 8.230 nan 0.000 0.443 691 L N -1.251 119.857 121.223 -0.193 0.000 2.554 691 L HA 0.013 4.380 4.340 0.046 0.000 0.226 691 L C 2.313 179.140 176.870 -0.072 0.000 1.137 691 L CA 0.960 55.726 54.840 -0.123 0.000 0.863 691 L CB -0.170 41.690 42.059 -0.332 0.000 0.985 691 L HN 0.043 nan 8.230 nan 0.000 0.451 692 S N -1.173 114.486 115.700 -0.069 0.000 2.406 692 S HA -0.005 4.493 4.470 0.046 0.000 0.228 692 S C 0.810 175.403 174.600 -0.013 0.000 1.020 692 S CA 0.423 58.601 58.200 -0.036 0.000 0.965 692 S CB -0.097 63.080 63.200 -0.038 0.000 0.798 692 S HN 0.295 nan 8.310 nan 0.000 0.488 693 E N 1.624 121.819 120.200 -0.009 0.000 2.217 693 E HA 0.141 4.519 4.350 0.046 0.000 0.279 693 E C -1.875 174.746 176.600 0.035 0.000 1.068 693 E CA -2.139 54.268 56.400 0.012 0.000 0.882 693 E CB 1.192 30.899 29.700 0.011 0.000 1.039 693 E HN 0.130 nan 8.360 nan 0.000 0.418 694 P HA -0.124 nan 4.420 nan 0.000 0.216 694 P C 0.622 177.960 177.300 0.063 0.000 1.153 694 P CA 1.080 64.210 63.100 0.050 0.000 0.844 694 P CB 0.216 31.939 31.700 0.038 0.000 0.787 695 E N -0.021 120.207 120.200 0.047 0.000 2.437 695 E HA 0.102 4.479 4.350 0.046 0.000 0.189 695 E C 0.103 176.732 176.600 0.048 0.000 1.054 695 E CA -0.287 56.138 56.400 0.042 0.000 0.874 695 E CB -0.341 29.370 29.700 0.019 0.000 1.011 695 E HN 0.122 nan 8.360 nan 0.000 0.474 696 S N 0.277 116.020 115.700 0.072 0.000 2.592 696 S HA 0.068 4.566 4.470 0.046 0.000 0.271 696 S C 0.965 175.648 174.600 0.139 0.000 1.326 696 S CA -0.834 57.419 58.200 0.090 0.000 1.024 696 S CB 1.488 64.743 63.200 0.093 0.000 0.921 696 S HN 0.242 nan 8.310 nan 0.000 0.527 697 L N 2.030 123.335 121.223 0.138 0.000 2.083 697 L HA -0.002 4.366 4.340 0.046 0.000 0.209 697 L C 2.064 179.077 176.870 0.238 0.000 1.083 697 L CA 1.807 56.755 54.840 0.181 0.000 0.752 697 L CB -1.389 40.751 42.059 0.136 0.000 0.899 697 L HN 0.922 nan 8.230 nan 0.000 0.433 698 Y N -0.384 119.974 120.300 0.097 0.000 2.128 698 Y HA -0.280 4.295 4.550 0.042 0.000 0.284 698 Y C 2.617 178.578 175.900 0.102 0.000 1.154 698 Y CA 2.090 60.238 58.100 0.080 0.000 1.149 698 Y CB -0.278 38.194 38.460 0.019 0.000 0.976 698 Y HN 0.238 nan 8.280 nan 0.000 0.505 699 S N -0.804 115.033 115.700 0.227 0.000 2.402 699 S HA -0.209 4.289 4.470 0.046 0.000 0.229 699 S C 1.657 176.354 174.600 0.160 0.000 1.021 699 S CA 1.191 59.495 58.200 0.172 0.000 0.974 699 S CB -0.724 62.571 63.200 0.157 0.000 0.800 699 S HN 0.696 nan 8.310 nan 0.000 0.484 700 Y N 2.364 122.691 120.300 0.045 0.000 2.200 700 Y HA -0.018 4.560 4.550 0.046 0.000 0.290 700 Y C 1.777 177.673 175.900 -0.007 0.000 1.137 700 Y CA 1.135 59.248 58.100 0.022 0.000 1.163 700 Y CB -0.479 37.993 38.460 0.020 0.000 0.988 700 Y HN 0.123 nan 8.280 nan 0.000 0.518 701 L N -1.093 120.047 121.223 -0.139 0.000 2.017 701 L HA -0.233 4.135 4.340 0.046 0.000 0.208 701 L C 2.350 179.082 176.870 -0.230 0.000 1.073 701 L CA 1.879 56.568 54.840 -0.252 0.000 0.745 701 L CB -0.928 41.051 42.059 -0.133 0.000 0.894 701 L HN 0.299 nan 8.230 nan 0.000 0.432 702 Y N 0.664 120.776 120.300 -0.313 0.000 2.224 702 Y HA -0.295 4.279 4.550 0.041 0.000 0.289 702 Y C 2.871 178.682 175.900 -0.150 0.000 1.146 702 Y CA 1.707 59.663 58.100 -0.241 0.000 1.182 702 Y CB -0.239 38.064 38.460 -0.262 0.000 0.983 702 Y HN 0.180 nan 8.280 nan 0.000 0.524 703 Q N 1.005 120.752 119.800 -0.088 0.000 2.152 703 Q HA -0.180 4.188 4.340 0.046 0.000 0.206 703 Q C 0.218 176.080 176.000 -0.230 0.000 0.985 703 Q CA 1.147 56.876 55.803 -0.123 0.000 0.863 703 Q CB -0.453 28.271 28.738 -0.023 0.000 0.904 703 Q HN 0.519 nan 8.270 nan 0.000 0.422 704 L N 1.616 122.663 121.223 -0.293 0.000 2.371 704 L HA 0.034 4.402 4.340 0.046 0.000 0.272 704 L C 0.660 177.382 176.870 -0.246 0.000 1.124 704 L CA -0.052 54.627 54.840 -0.268 0.000 0.816 704 L CB 0.724 42.588 42.059 -0.326 0.000 1.129 704 L HN 0.236 nan 8.230 nan 0.000 0.448 705 Q N 0.404 120.094 119.800 -0.183 0.000 2.439 705 Q HA -0.254 4.113 4.340 0.046 0.000 0.247 705 Q C 1.090 176.980 176.000 -0.185 0.000 0.899 705 Q CA 1.218 56.932 55.803 -0.148 0.000 1.201 705 Q CB -1.377 27.295 28.738 -0.111 0.000 1.608 705 Q HN 0.675 nan 8.270 nan 0.000 0.563 706 S N -0.558 114.978 115.700 -0.273 0.000 2.517 706 S HA 0.004 4.502 4.470 0.046 0.000 0.214 706 S C 0.509 174.996 174.600 -0.188 0.000 0.991 706 S CA 0.234 58.249 58.200 -0.308 0.000 0.906 706 S CB 0.259 63.095 63.200 -0.608 0.000 0.789 706 S HN 0.541 nan 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