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_C 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 0.000 176.316 176.300 0.027 0.000 2.045 467 D CA 0.000 54.011 54.000 0.019 0.000 0.868 467 D CB 0.000 40.814 40.800 0.023 0.000 0.688 468 I N 1.995 122.586 120.570 0.035 0.000 2.410 468 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 468 I C -0.697 175.449 176.117 0.049 0.000 1.009 468 I CA 0.018 61.337 61.300 0.031 0.000 1.111 468 I CB 2.108 40.147 38.000 0.065 0.000 1.262 468 I HN -0.321 nan 8.210 nan 0.000 0.443 469 T N 5.728 120.265 114.554 -0.029 0.000 2.824 469 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 469 T C -0.648 173.981 174.700 -0.118 0.000 0.993 469 T CA -0.410 61.694 62.100 0.007 0.000 0.967 469 T CB 0.962 69.828 68.868 -0.003 0.000 0.960 469 T HN 0.073 nan 8.240 nan 0.000 0.441 470 F N 2.704 122.664 119.950 0.017 0.000 2.332 470 F HA 0.426 4.953 4.527 -0.000 0.000 0.368 470 F C 1.077 176.889 175.800 0.020 0.000 1.110 470 F CA -0.870 57.141 58.000 0.019 0.000 1.087 470 F CB 0.921 39.931 39.000 0.017 0.000 1.235 470 F HN 0.176 nan 8.300 nan 0.000 0.470 471 R N 3.640 124.210 120.500 0.117 0.000 2.215 471 R HA 0.211 4.551 4.340 -0.000 0.000 0.337 471 R C -0.114 176.243 176.300 0.096 0.000 1.010 471 R CA -0.459 55.693 56.100 0.087 0.000 0.871 471 R CB 0.389 30.713 30.300 0.040 0.000 1.134 471 R HN 0.626 nan 8.270 nan 0.000 0.477 472 N N 1.998 120.758 118.700 0.100 0.000 2.716 472 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 472 N C -0.329 175.245 175.510 0.106 0.000 1.033 472 N CA 0.824 53.926 53.050 0.086 0.000 0.727 472 N CB -0.600 37.923 38.487 0.061 0.000 0.950 472 N HN 0.524 nan 8.380 nan 0.000 0.541 473 I N 0.816 121.477 120.570 0.152 0.000 2.517 473 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 473 I C 1.163 177.377 176.117 0.161 0.000 1.106 473 I CA 0.443 61.854 61.300 0.185 0.000 1.402 473 I CB 0.458 38.649 38.000 0.319 0.000 1.399 473 I HN 0.080 nan 8.210 nan 0.000 0.535 474 R N 7.055 127.650 120.500 0.160 0.000 2.480 474 R HA 0.471 4.811 4.340 -0.000 0.000 0.306 474 R C -1.930 174.502 176.300 0.220 0.000 0.958 474 R CA -0.527 55.663 56.100 0.150 0.000 0.861 474 R CB 1.480 31.834 30.300 0.090 0.000 1.171 474 R HN 0.414 nan 8.270 nan 0.000 0.445 475 F N 4.688 124.658 119.950 0.034 0.000 2.581 475 F HA 0.513 5.040 4.527 0.000 0.000 0.311 475 F C -1.266 174.526 175.800 -0.013 0.000 1.113 475 F CA -0.656 57.347 58.000 0.006 0.000 0.935 475 F CB 1.405 40.413 39.000 0.013 0.000 1.232 475 F HN 0.550 nan 8.300 nan 0.000 0.445 476 R N 3.708 123.636 120.500 -0.954 0.000 2.808 476 R HA 0.438 4.778 4.340 -0.000 0.000 0.272 476 R C -0.698 174.826 176.300 -1.294 0.000 0.995 476 R CA -0.777 54.835 56.100 -0.814 0.000 0.917 476 R CB 1.252 31.372 30.300 -0.302 0.000 1.217 476 R HN 0.652 nan 8.270 nan 0.000 0.471 477 Y N 0.663 120.595 120.300 -0.613 0.000 2.184 477 Y HA 0.059 4.609 4.550 0.000 0.000 0.290 477 Y C 0.491 176.177 175.900 -0.358 0.000 1.129 477 Y CA 1.341 59.226 58.100 -0.359 0.000 1.144 477 Y CB 0.134 38.575 38.460 -0.030 0.000 0.995 477 Y HN 0.329 nan 8.280 nan 0.000 0.513 478 K N -0.643 119.700 120.400 -0.094 0.000 2.295 478 K HA 0.260 4.580 4.320 -0.000 0.000 0.239 478 K C -1.834 174.695 176.600 -0.119 0.000 0.991 478 K CA -2.349 53.870 56.287 -0.115 0.000 0.845 478 K CB 1.022 33.486 32.500 -0.060 0.000 1.197 478 K HN -0.305 nan 8.250 nan 0.000 0.441 479 P HA -0.195 nan 4.420 nan 0.000 0.216 479 P C -0.079 177.185 177.300 -0.059 0.000 1.153 479 P CA 1.504 64.557 63.100 -0.078 0.000 0.858 479 P CB 0.347 32.013 31.700 -0.057 0.000 0.789 480 D N -0.849 119.523 120.400 -0.046 0.000 2.339 480 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 480 D C 0.738 177.022 176.300 -0.027 0.000 1.050 480 D CA 0.263 54.244 54.000 -0.032 0.000 0.856 480 D CB -0.135 40.651 40.800 -0.024 0.000 0.922 480 D HN 0.085 nan 8.370 nan 0.000 0.518 481 S N 1.370 117.050 115.700 -0.033 0.000 2.560 481 S HA 0.134 4.604 4.470 -0.000 0.000 0.284 481 S C -2.442 172.150 174.600 -0.012 0.000 1.327 481 S CA -1.081 57.111 58.200 -0.013 0.000 1.055 481 S CB 0.803 64.006 63.200 0.005 0.000 0.868 481 S HN -0.155 nan 8.310 nan 0.000 0.506 482 P HA 0.106 nan 4.420 nan 0.000 0.271 482 P C -0.865 176.447 177.300 0.019 0.000 1.216 482 P CA -0.447 62.661 63.100 0.012 0.000 0.771 482 P CB 0.307 32.020 31.700 0.023 0.000 0.864 483 V N 5.093 125.012 119.914 0.010 0.000 2.486 483 V HA -0.109 4.011 4.120 -0.000 0.000 0.290 483 V C 1.782 177.908 176.094 0.053 0.000 0.991 483 V CA 0.983 63.291 62.300 0.014 0.000 1.142 483 V CB -0.899 30.934 31.823 0.017 0.000 0.926 483 V HN 0.532 nan 8.190 nan 0.000 0.472 484 I N 4.546 125.166 120.570 0.083 0.000 2.429 484 I HA 0.092 4.262 4.170 -0.000 0.000 0.247 484 I C 0.675 176.879 176.117 0.145 0.000 1.099 484 I CA 0.942 62.330 61.300 0.146 0.000 1.422 484 I CB 0.251 38.405 38.000 0.256 0.000 1.112 484 I HN 0.409 nan 8.210 nan 0.000 0.430 485 L N 1.049 122.377 121.223 0.175 0.000 2.313 485 L HA 0.433 4.773 4.340 -0.000 0.000 0.283 485 L C -1.241 175.703 176.870 0.124 0.000 1.013 485 L CA -0.522 54.407 54.840 0.148 0.000 0.816 485 L CB 1.446 43.616 42.059 0.185 0.000 1.236 485 L HN -0.012 nan 8.230 nan 0.000 0.419 486 D N 2.638 123.088 120.400 0.083 0.000 2.787 486 D HA 0.171 4.811 4.640 -0.000 0.000 0.246 486 D C -0.040 176.296 176.300 0.059 0.000 1.150 486 D CA -0.378 53.665 54.000 0.071 0.000 0.864 486 D CB 1.429 42.261 40.800 0.053 0.000 1.481 486 D HN 0.382 nan 8.370 nan 0.000 0.509 487 N N 2.452 121.191 118.700 0.065 0.000 2.700 487 N HA -0.211 4.529 4.740 -0.000 0.000 0.265 487 N C -0.712 174.831 175.510 0.054 0.000 0.975 487 N CA 0.487 53.573 53.050 0.060 0.000 0.800 487 N CB -1.004 37.509 38.487 0.045 0.000 0.908 487 N HN 0.514 nan 8.380 nan 0.000 0.551 488 I N 0.955 121.564 120.570 0.065 0.000 2.441 488 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 488 I C 0.376 176.539 176.117 0.076 0.000 1.049 488 I CA -0.156 61.163 61.300 0.031 0.000 1.381 488 I CB 0.615 38.592 38.000 -0.038 0.000 1.409 488 I HN 0.150 nan 8.210 nan 0.000 0.523 489 N N 7.508 126.236 118.700 0.046 0.000 2.491 489 N HA 0.501 5.241 4.740 -0.000 0.000 0.274 489 N C -1.462 174.086 175.510 0.064 0.000 1.023 489 N CA -0.489 52.611 53.050 0.083 0.000 0.902 489 N CB 2.568 41.091 38.487 0.060 0.000 1.267 489 N HN 0.265 nan 8.380 nan 0.000 0.503 490 L N 1.073 122.378 121.223 0.137 0.000 2.445 490 L HA 0.537 4.877 4.340 -0.000 0.000 0.262 490 L C -1.027 175.953 176.870 0.184 0.000 0.974 490 L CA -0.271 54.637 54.840 0.114 0.000 0.822 490 L CB 2.239 44.301 42.059 0.005 0.000 1.339 490 L HN 0.273 nan 8.230 nan 0.000 0.409 491 S N 5.099 120.866 115.700 0.111 0.000 2.605 491 S HA 0.734 5.204 4.470 -0.000 0.000 0.308 491 S C -0.709 173.936 174.600 0.076 0.000 1.113 491 S CA -0.347 57.911 58.200 0.096 0.000 1.049 491 S CB 0.949 64.184 63.200 0.059 0.000 1.001 491 S HN 0.476 nan 8.310 nan 0.000 0.480 492 I N 3.568 124.189 120.570 0.085 0.000 2.441 492 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 492 I C -0.251 175.891 176.117 0.041 0.000 0.994 492 I CA -0.958 60.378 61.300 0.059 0.000 1.144 492 I CB 1.424 39.468 38.000 0.073 0.000 1.314 492 I HN 0.260 nan 8.210 nan 0.000 0.445 493 K N 4.747 125.163 120.400 0.026 0.000 2.118 493 K HA 0.445 4.765 4.320 -0.000 0.000 0.254 493 K C -0.644 175.963 176.600 0.012 0.000 0.961 493 K CA -0.926 55.372 56.287 0.018 0.000 0.876 493 K CB 1.131 33.639 32.500 0.014 0.000 1.077 493 K HN 0.488 nan 8.250 nan 0.000 0.440 494 Q N -0.373 119.432 119.800 0.009 0.000 2.330 494 Q HA 0.225 4.565 4.340 -0.000 0.000 0.279 494 Q C 0.827 176.825 176.000 -0.003 0.000 1.024 494 Q CA 1.742 57.547 55.803 0.002 0.000 0.900 494 Q CB 0.326 29.066 28.738 0.004 0.000 1.221 494 Q HN 0.898 nan 8.270 nan 0.000 0.396 495 G N 2.221 111.013 108.800 -0.013 0.000 2.176 495 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 495 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 495 G C -0.063 174.832 174.900 -0.008 0.000 0.979 495 G CA 0.169 45.259 45.100 -0.016 0.000 0.641 495 G HN 0.566 nan 8.290 nan 0.000 0.530 496 E N 0.052 120.247 120.200 -0.007 0.000 2.227 496 E HA 0.522 4.872 4.350 -0.000 0.000 0.282 496 E C -0.002 176.589 176.600 -0.016 0.000 1.015 496 E CA -0.622 55.777 56.400 -0.003 0.000 0.823 496 E CB 1.366 31.068 29.700 0.004 0.000 1.081 496 E HN 0.092 nan 8.360 nan 0.000 0.396 497 V N 6.231 126.138 119.914 -0.012 0.000 2.364 497 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 497 V C -0.172 175.914 176.094 -0.014 0.000 1.036 497 V CA -0.546 61.738 62.300 -0.027 0.000 0.880 497 V CB 0.794 32.604 31.823 -0.021 0.000 0.991 497 V HN 0.584 nan 8.190 nan 0.000 0.460 498 I N 4.513 125.072 120.570 -0.018 0.000 2.362 498 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 498 I C 0.766 176.888 176.117 0.008 0.000 0.994 498 I CA -0.022 61.277 61.300 -0.002 0.000 1.158 498 I CB 1.544 39.545 38.000 0.002 0.000 1.315 498 I HN 0.654 nan 8.210 nan 0.000 0.451 499 G N 7.140 115.955 108.800 0.025 0.000 2.356 499 G HA2 0.697 4.657 3.960 -0.000 0.000 0.298 499 G HA3 0.697 4.657 3.960 -0.000 0.000 0.298 499 G C -0.519 174.411 174.900 0.050 0.000 1.145 499 G CA -0.378 44.753 45.100 0.051 0.000 0.850 499 G HN 0.509 nan 8.290 nan 0.000 0.487 500 I N 1.527 122.131 120.570 0.057 0.000 2.465 500 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 500 I C -0.526 175.636 176.117 0.075 0.000 1.014 500 I CA -1.017 60.313 61.300 0.050 0.000 1.093 500 I CB 2.104 40.119 38.000 0.024 0.000 1.267 500 I HN 0.268 nan 8.210 nan 0.000 0.431 501 V N 4.484 124.450 119.914 0.088 0.000 3.114 501 V HA 1.015 5.135 4.120 -0.000 0.000 0.308 501 V C -0.479 175.669 176.094 0.089 0.000 1.168 501 V CA 0.009 62.370 62.300 0.102 0.000 1.015 501 V CB 2.255 34.172 31.823 0.157 0.000 1.050 501 V HN 1.002 nan 8.190 nan 0.000 0.433 502 G N 3.635 112.481 108.800 0.077 0.000 2.347 502 G HA2 0.278 4.238 3.960 -0.000 0.000 0.303 502 G HA3 0.278 4.238 3.960 -0.000 0.000 0.303 502 G C -1.377 173.558 174.900 0.058 0.000 1.481 502 G CA -1.042 44.099 45.100 0.069 0.000 0.914 502 G HN 0.825 nan 8.290 nan 0.000 0.638 503 R N 0.030 120.565 120.500 0.059 0.000 2.811 503 R HA 0.377 4.717 4.340 -0.000 0.000 0.265 503 R C 1.142 177.468 176.300 0.045 0.000 1.026 503 R CA 0.426 56.557 56.100 0.053 0.000 1.142 503 R CB 0.516 30.850 30.300 0.056 0.000 1.027 503 R HN 0.601 nan 8.270 nan 0.000 0.465 504 S N 0.919 116.642 115.700 0.038 0.000 2.596 504 S HA 0.118 4.588 4.470 -0.000 0.000 0.298 504 S C 1.046 175.668 174.600 0.036 0.000 1.255 504 S CA 0.848 59.068 58.200 0.034 0.000 1.083 504 S CB -0.112 63.103 63.200 0.026 0.000 0.837 504 S HN 0.844 nan 8.310 nan 0.000 0.499 505 G N 3.350 112.174 108.800 0.041 0.000 2.149 505 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 505 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 505 G C 0.707 175.641 174.900 0.056 0.000 1.018 505 G CA 0.641 45.770 45.100 0.049 0.000 0.728 505 G HN 1.491 nan 8.290 nan 0.000 0.508 506 S N -1.304 114.428 115.700 0.053 0.000 2.470 506 S HA 0.432 4.902 4.470 -0.000 0.000 0.225 506 S C 2.009 176.643 174.600 0.057 0.000 1.006 506 S CA 1.279 59.510 58.200 0.052 0.000 0.934 506 S CB 0.488 63.716 63.200 0.047 0.000 0.778 506 S HN 2.298 nan 8.310 nan 0.000 0.517 507 G N 1.262 110.101 108.800 0.065 0.000 2.164 507 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.154 507 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.154 507 G C 0.625 175.551 174.900 0.042 0.000 1.014 507 G CA 0.100 45.245 45.100 0.075 0.000 0.683 507 G HN 0.447 nan 8.290 nan 0.000 0.500 508 K N 0.724 121.145 120.400 0.034 0.000 1.991 508 K HA -0.047 4.273 4.320 -0.000 0.000 0.212 508 K C 2.609 179.217 176.600 0.013 0.000 1.049 508 K CA 1.797 58.095 56.287 0.018 0.000 0.932 508 K CB -0.334 32.184 32.500 0.030 0.000 0.717 508 K HN 0.259 nan 8.250 nan 0.000 0.441 509 S N 0.696 116.412 115.700 0.026 0.000 2.348 509 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 509 S C 2.127 176.717 174.600 -0.017 0.000 1.033 509 S CA 1.866 60.071 58.200 0.009 0.000 1.010 509 S CB -0.509 62.702 63.200 0.019 0.000 0.891 509 S HN 0.354 nan 8.310 nan 0.000 0.442 510 T N 2.799 117.374 114.554 0.036 0.000 2.665 510 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 510 T C 1.732 176.388 174.700 -0.075 0.000 1.035 510 T CA 1.324 63.431 62.100 0.011 0.000 1.151 510 T CB -0.576 68.396 68.868 0.173 0.000 0.862 510 T HN 0.145 nan 8.240 nan 0.000 0.438 511 L N 1.579 122.779 121.223 -0.038 0.000 2.081 511 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 511 L C 2.691 179.582 176.870 0.035 0.000 1.080 511 L CA 2.312 57.113 54.840 -0.065 0.000 0.754 511 L CB -1.132 40.838 42.059 -0.149 0.000 0.893 511 L HN 0.516 nan 8.230 nan 0.000 0.433 512 T N -4.841 109.716 114.554 0.005 0.000 3.014 512 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 512 T C 1.908 176.602 174.700 -0.010 0.000 1.078 512 T CA 0.740 62.861 62.100 0.034 0.000 1.135 512 T CB -0.272 68.605 68.868 0.015 0.000 0.895 512 T HN 0.279 nan 8.240 nan 0.000 0.480 513 K N 1.014 121.336 120.400 -0.129 0.000 2.097 513 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 513 K C 2.069 178.652 176.600 -0.028 0.000 1.049 513 K CA 1.091 57.205 56.287 -0.288 0.000 0.933 513 K CB -0.428 31.526 32.500 -0.911 0.000 0.717 513 K HN 0.347 nan 8.250 nan 0.000 0.442 514 L N 0.659 121.885 121.223 0.005 0.000 2.456 514 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 514 L C 1.938 178.822 176.870 0.024 0.000 1.148 514 L CA 0.687 55.552 54.840 0.042 0.000 0.825 514 L CB -0.239 41.840 42.059 0.034 0.000 0.937 514 L HN 0.185 nan 8.230 nan 0.000 0.450 515 I N -0.949 119.654 120.570 0.055 0.000 3.226 515 I HA -0.142 4.028 4.170 -0.000 0.000 0.277 515 I C 1.960 178.090 176.117 0.023 0.000 1.243 515 I CA 0.689 62.000 61.300 0.019 0.000 1.459 515 I CB 0.146 38.190 38.000 0.074 0.000 1.093 515 I HN 0.281 nan 8.210 nan 0.000 0.453 516 Q N 0.214 120.042 119.800 0.046 0.000 2.356 516 Q HA 0.146 4.486 4.340 -0.000 0.000 0.205 516 Q C 0.248 176.298 176.000 0.083 0.000 0.901 516 Q CA -0.201 55.633 55.803 0.051 0.000 0.938 516 Q CB 0.469 29.235 28.738 0.047 0.000 1.081 516 Q HN 0.117 nan 8.270 nan 0.000 0.517 517 R N 0.997 121.562 120.500 0.109 0.000 3.158 517 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 517 R C 0.102 176.457 176.300 0.093 0.000 0.900 517 R CA 0.384 56.541 56.100 0.096 0.000 0.618 517 R CB -1.762 28.561 30.300 0.039 0.000 1.061 517 R HN 0.576 nan 8.270 nan 0.000 0.471 518 F N -0.981 118.924 119.950 -0.076 0.000 2.186 518 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 518 F C 0.308 175.894 175.800 -0.357 0.000 1.090 518 F CA 0.536 58.447 58.000 -0.147 0.000 1.307 518 F CB -0.071 38.926 39.000 -0.005 0.000 1.019 518 F HN 0.153 nan 8.300 nan 0.000 0.489 519 Y N -0.657 119.158 120.300 -0.807 0.000 2.829 519 Y HA 0.556 5.106 4.550 0.000 0.000 0.322 519 Y C -0.558 175.219 175.900 -0.204 0.000 1.357 519 Y CA -1.559 56.198 58.100 -0.572 0.000 1.081 519 Y CB 1.236 39.236 38.460 -0.766 0.000 1.339 519 Y HN -0.376 nan 8.280 nan 0.000 0.469 520 I N 3.230 123.915 120.570 0.191 0.000 2.433 520 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 520 I C -2.447 173.841 176.117 0.285 0.000 1.001 520 I CA -2.539 58.859 61.300 0.164 0.000 1.119 520 I CB 1.510 39.574 38.000 0.108 0.000 1.289 520 I HN 0.320 nan 8.210 nan 0.000 0.438 521 P HA 0.157 nan 4.420 nan 0.000 0.271 521 P C 0.282 177.684 177.300 0.170 0.000 1.218 521 P CA -0.151 63.145 63.100 0.326 0.000 0.780 521 P CB 0.887 32.715 31.700 0.213 0.000 0.901 522 E N 1.169 121.445 120.200 0.127 0.000 2.299 522 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 522 E C 0.240 176.873 176.600 0.056 0.000 0.998 522 E CA 0.167 56.600 56.400 0.055 0.000 0.851 522 E CB 0.134 29.837 29.700 0.006 0.000 0.795 522 E HN 0.252 nan 8.360 nan 0.000 0.492 523 N N 0.072 118.819 118.700 0.078 0.000 2.287 523 N HA 0.370 5.110 4.740 -0.000 0.000 0.289 523 N C -0.455 175.103 175.510 0.081 0.000 1.066 523 N CA 0.794 53.884 53.050 0.066 0.000 0.841 523 N CB 2.019 40.541 38.487 0.057 0.000 1.599 523 N HN 0.311 nan 8.380 nan 0.000 0.476 524 G N 1.789 110.626 108.800 0.062 0.000 2.728 524 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.294 524 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.294 524 G C -1.550 173.378 174.900 0.046 0.000 1.342 524 G CA -0.620 44.516 45.100 0.061 0.000 0.866 524 G HN 0.658 nan 8.290 nan 0.000 0.534 525 Q N -1.789 118.029 119.800 0.029 0.000 2.423 525 Q HA 0.710 5.050 4.340 -0.000 0.000 0.278 525 Q C -0.472 175.481 176.000 -0.077 0.000 1.097 525 Q CA -0.794 55.003 55.803 -0.011 0.000 0.809 525 Q CB 2.716 31.447 28.738 -0.012 0.000 1.391 525 Q HN 0.882 nan 8.270 nan 0.000 0.428 526 V N 2.338 122.171 119.914 -0.136 0.000 2.409 526 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 526 V C -1.037 174.954 176.094 -0.172 0.000 1.020 526 V CA -0.658 61.463 62.300 -0.297 0.000 0.848 526 V CB 1.097 32.680 31.823 -0.401 0.000 0.990 526 V HN 0.545 nan 8.190 nan 0.000 0.430 527 L N 5.881 127.005 121.223 -0.165 0.000 2.346 527 L HA 0.632 4.972 4.340 -0.000 0.000 0.276 527 L C -0.481 176.373 176.870 -0.026 0.000 1.006 527 L CA -0.068 54.736 54.840 -0.059 0.000 0.817 527 L CB 1.937 43.968 42.059 -0.047 0.000 1.272 527 L HN 0.478 nan 8.230 nan 0.000 0.421 528 I N 2.489 123.110 120.570 0.084 0.000 2.389 528 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 528 I C -0.083 176.158 176.117 0.206 0.000 0.999 528 I CA -0.420 60.970 61.300 0.149 0.000 1.129 528 I CB 1.541 39.668 38.000 0.211 0.000 1.288 528 I HN 0.659 nan 8.210 nan 0.000 0.444 529 D N 5.229 125.691 120.400 0.103 0.000 2.811 529 D HA -0.211 4.429 4.640 -0.000 0.000 0.231 529 D C 1.017 177.189 176.300 -0.213 0.000 1.157 529 D CA 1.715 55.734 54.000 0.032 0.000 0.716 529 D CB -0.717 40.196 40.800 0.187 0.000 1.077 529 D HN 1.112 nan 8.370 nan 0.000 0.428 530 G N -1.014 107.675 108.800 -0.184 0.000 2.157 530 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 530 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 530 G C 0.033 174.727 174.900 -0.343 0.000 0.979 530 G CA 0.324 45.266 45.100 -0.263 0.000 0.650 530 G HN 0.696 nan 8.290 nan 0.000 0.529 531 H N 0.428 119.485 119.070 -0.021 0.000 2.476 531 H HA 0.486 5.042 4.556 -0.000 0.000 0.328 531 H C -0.557 174.750 175.328 -0.036 0.000 1.073 531 H CA -0.708 55.295 56.048 -0.075 0.000 1.229 531 H CB 1.543 31.186 29.762 -0.198 0.000 1.432 531 H HN 0.107 nan 8.280 nan 0.000 0.477 532 D N 3.677 124.114 120.400 0.062 0.000 2.358 532 D HA -0.023 4.617 4.640 -0.000 0.000 0.258 532 D C 1.053 177.373 176.300 0.034 0.000 1.223 532 D CA 0.109 54.124 54.000 0.025 0.000 0.886 532 D CB 0.906 41.709 40.800 0.004 0.000 1.120 532 D HN 0.570 nan 8.370 nan 0.000 0.482 533 L N 3.305 124.549 121.223 0.034 0.000 2.265 533 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 533 L C 2.283 179.170 176.870 0.029 0.000 1.117 533 L CA 0.855 55.725 54.840 0.051 0.000 0.782 533 L CB -0.489 41.592 42.059 0.036 0.000 0.914 533 L HN 0.418 nan 8.230 nan 0.000 0.441 534 A N 0.859 123.687 122.820 0.014 0.000 2.178 534 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 534 A C 1.740 179.329 177.584 0.007 0.000 1.157 534 A CA 1.564 53.609 52.037 0.013 0.000 0.689 534 A CB -0.326 18.683 19.000 0.014 0.000 0.787 534 A HN 0.565 nan 8.150 nan 0.000 0.465 535 L N -5.509 115.714 121.223 0.001 0.000 3.520 535 L HA 0.679 5.019 4.340 -0.000 0.000 0.323 535 L C 0.540 177.387 176.870 -0.038 0.000 1.246 535 L CA 0.126 54.957 54.840 -0.015 0.000 1.085 535 L CB -0.548 41.500 42.059 -0.018 0.000 1.477 535 L HN 0.036 nan 8.230 nan 0.000 0.624 536 A N 0.317 123.120 122.820 -0.030 0.000 2.366 536 A HA 0.255 4.575 4.320 -0.000 0.000 0.249 536 A C 0.005 177.566 177.584 -0.038 0.000 1.084 536 A CA -0.059 51.929 52.037 -0.081 0.000 0.794 536 A CB 0.093 19.088 19.000 -0.008 0.000 1.034 536 A HN 0.384 nan 8.150 nan 0.000 0.491 537 D N 1.572 121.919 120.400 -0.090 0.000 2.450 537 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 537 D C -1.498 174.870 176.300 0.113 0.000 1.162 537 D CA -1.077 52.922 54.000 -0.003 0.000 0.879 537 D CB 0.928 41.707 40.800 -0.036 0.000 1.163 537 D HN 0.134 nan 8.370 nan 0.000 0.472 538 P HA -0.093 nan 4.420 nan 0.000 0.216 538 P C 0.899 178.252 177.300 0.089 0.000 1.153 538 P CA 1.091 64.235 63.100 0.073 0.000 0.848 538 P CB 0.267 31.988 31.700 0.034 0.000 0.787 539 N N -1.707 117.047 118.700 0.090 0.000 2.058 539 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 539 N C 1.711 177.290 175.510 0.115 0.000 1.037 539 N CA 0.905 54.004 53.050 0.082 0.000 0.848 539 N CB -0.597 37.932 38.487 0.070 0.000 1.021 539 N HN 0.125 nan 8.380 nan 0.000 0.422 540 W N 2.141 123.421 121.300 -0.034 0.000 2.305 540 W HA -0.218 4.442 4.660 -0.000 0.000 0.308 540 W C 2.067 178.569 176.519 -0.029 0.000 1.226 540 W CA 1.165 58.486 57.345 -0.039 0.000 1.253 540 W CB -0.466 28.952 29.460 -0.070 0.000 1.146 540 W HN 0.094 nan 8.180 nan 0.000 0.507 541 L N 1.227 122.569 121.223 0.197 0.000 2.141 541 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 541 L C 2.430 179.243 176.870 -0.095 0.000 1.094 541 L CA 1.867 56.718 54.840 0.019 0.000 0.763 541 L CB -0.731 41.432 42.059 0.173 0.000 0.908 541 L HN -0.066 nan 8.230 nan 0.000 0.437 542 R N -0.800 119.672 120.500 -0.046 0.000 2.092 542 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 542 R C 2.166 178.409 176.300 -0.095 0.000 1.119 542 R CA 1.325 57.395 56.100 -0.049 0.000 0.970 542 R CB -0.192 30.099 30.300 -0.015 0.000 0.864 542 R HN 0.283 nan 8.270 nan 0.000 0.440 543 R N -0.085 120.327 120.500 -0.147 0.000 2.235 543 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 543 R C 1.983 178.134 176.300 -0.249 0.000 1.059 543 R CA 0.691 56.686 56.100 -0.175 0.000 0.997 543 R CB -0.034 30.157 30.300 -0.182 0.000 0.884 543 R HN 0.056 nan 8.270 nan 0.000 0.462 544 Q N -0.211 119.381 119.800 -0.348 0.000 2.096 544 Q HA 0.060 4.400 4.340 -0.000 0.000 0.197 544 Q C -0.235 175.645 176.000 -0.200 0.000 0.964 544 Q CA 0.909 56.481 55.803 -0.384 0.000 0.838 544 Q CB 0.694 29.101 28.738 -0.551 0.000 0.906 544 Q HN 0.047 nan 8.270 nan 0.000 0.444 545 V N 0.255 120.089 119.914 -0.134 0.000 2.448 545 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 545 V C 0.069 176.142 176.094 -0.036 0.000 1.025 545 V CA -0.573 61.687 62.300 -0.068 0.000 0.859 545 V CB 1.357 33.156 31.823 -0.041 0.000 0.988 545 V HN 0.178 nan 8.190 nan 0.000 0.431 546 G N 3.023 111.816 108.800 -0.011 0.000 2.416 546 G HA2 0.655 4.615 3.960 -0.000 0.000 0.324 546 G HA3 0.655 4.615 3.960 -0.000 0.000 0.324 546 G C -0.746 174.187 174.900 0.055 0.000 1.194 546 G CA -0.558 44.555 45.100 0.021 0.000 0.922 546 G HN 0.980 nan 8.290 nan 0.000 0.467 547 V N 0.562 120.511 119.914 0.057 0.000 2.495 547 V HA 0.788 4.908 4.120 -0.000 0.000 0.298 547 V C -0.532 175.608 176.094 0.077 0.000 1.031 547 V CA -1.043 61.303 62.300 0.078 0.000 0.871 547 V CB 1.619 33.469 31.823 0.045 0.000 0.988 547 V HN 0.457 nan 8.190 nan 0.000 0.432 548 V N 6.479 126.456 119.914 0.105 0.000 2.334 548 V HA 0.478 4.598 4.120 -0.000 0.000 0.281 548 V C 0.262 176.348 176.094 -0.012 0.000 1.016 548 V CA -0.321 61.982 62.300 0.005 0.000 0.832 548 V CB 0.906 32.644 31.823 -0.141 0.000 0.999 548 V HN 0.871 nan 8.190 nan 0.000 0.439 549 L N 2.741 123.952 121.223 -0.019 0.000 2.567 549 L HA 0.396 4.736 4.340 -0.000 0.000 0.238 549 L C 1.697 178.540 176.870 -0.043 0.000 1.168 549 L CA -0.361 54.468 54.840 -0.017 0.000 0.817 549 L CB 0.358 42.413 42.059 -0.006 0.000 1.409 549 L HN 0.543 nan 8.230 nan 0.000 0.502 550 Q N -0.506 119.276 119.800 -0.031 0.000 2.167 550 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 550 Q C -0.482 175.493 176.000 -0.041 0.000 0.970 550 Q CA 1.035 56.814 55.803 -0.039 0.000 0.855 550 Q CB 0.431 29.154 28.738 -0.024 0.000 0.911 550 Q HN 0.502 nan 8.270 nan 0.000 0.438 551 D N 0.587 120.969 120.400 -0.030 0.000 2.502 551 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 551 D C -1.332 174.956 176.300 -0.021 0.000 1.092 551 D CA -0.259 53.725 54.000 -0.026 0.000 0.839 551 D CB 1.398 42.186 40.800 -0.019 0.000 1.264 551 D HN 0.097 nan 8.370 nan 0.000 0.511 552 N N 0.212 118.898 118.700 -0.022 0.000 2.269 552 N HA 0.253 4.993 4.740 -0.000 0.000 0.304 552 N C 1.399 176.904 175.510 -0.008 0.000 1.072 552 N CA -0.815 52.227 53.050 -0.014 0.000 0.802 552 N CB 2.718 41.194 38.487 -0.018 0.000 1.348 552 N HN 0.071 nan 8.380 nan 0.000 0.484 553 V N 0.739 120.652 119.914 -0.001 0.000 2.232 553 V HA 0.189 4.309 4.120 -0.000 0.000 0.239 553 V C 0.508 176.605 176.094 0.004 0.000 1.040 553 V CA 0.494 62.795 62.300 0.001 0.000 0.996 553 V CB -1.145 30.681 31.823 0.005 0.000 0.638 553 V HN 0.677 nan 8.190 nan 0.000 0.453 554 L N -0.629 120.599 121.223 0.009 0.000 1.096 554 L HA -0.108 4.232 4.340 -0.000 0.000 0.399 554 L C -0.508 176.370 176.870 0.014 0.000 1.003 554 L CA -0.298 54.550 54.840 0.014 0.000 1.217 554 L CB -0.759 41.310 42.059 0.017 0.000 0.817 554 L HN 0.394 nan 8.230 nan 0.000 0.447 555 L N 3.706 124.939 121.223 0.016 0.000 2.452 555 L HA 0.166 4.506 4.340 -0.000 0.000 0.267 555 L C 1.532 178.411 176.870 0.015 0.000 1.188 555 L CA -0.130 54.719 54.840 0.015 0.000 0.821 555 L CB 0.416 42.485 42.059 0.016 0.000 1.102 555 L HN 0.770 nan 8.230 nan 0.000 0.470 556 N N 2.044 120.751 118.700 0.012 0.000 2.485 556 N HA -0.070 4.670 4.740 -0.000 0.000 0.199 556 N C 0.385 175.903 175.510 0.013 0.000 1.236 556 N CA -0.014 53.043 53.050 0.011 0.000 0.852 556 N CB -0.194 38.298 38.487 0.008 0.000 1.018 556 N HN 0.648 nan 8.380 nan 0.000 0.457 557 R N 0.091 120.601 120.500 0.016 0.000 2.562 557 R HA 0.389 4.729 4.340 -0.000 0.000 0.217 557 R C 0.495 176.809 176.300 0.023 0.000 1.234 557 R CA -0.614 55.497 56.100 0.018 0.000 1.027 557 R CB -0.505 29.807 30.300 0.019 0.000 1.525 557 R HN 0.096 nan 8.270 nan 0.000 0.527 558 S N -0.921 114.795 115.700 0.028 0.000 2.632 558 S HA 0.158 4.628 4.470 -0.000 0.000 0.267 558 S C 1.434 176.062 174.600 0.047 0.000 1.276 558 S CA -0.799 57.422 58.200 0.036 0.000 0.998 558 S CB 0.524 63.749 63.200 0.042 0.000 0.953 558 S HN 0.553 nan 8.310 nan 0.000 0.547 559 I N 1.094 121.695 120.570 0.052 0.000 2.163 559 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 559 I C 2.373 178.563 176.117 0.120 0.000 1.085 559 I CA 1.546 62.885 61.300 0.066 0.000 1.347 559 I CB -0.365 37.637 38.000 0.004 0.000 1.044 559 I HN 0.740 nan 8.210 nan 0.000 0.408 560 I N 0.910 121.577 120.570 0.162 0.000 2.142 560 I HA -0.345 3.825 4.170 -0.000 0.000 0.240 560 I C 1.982 178.141 176.117 0.071 0.000 1.078 560 I CA 1.909 63.291 61.300 0.136 0.000 1.343 560 I CB -0.243 37.818 38.000 0.102 0.000 1.046 560 I HN 0.203 nan 8.210 nan 0.000 0.405 561 D N 0.642 121.076 120.400 0.056 0.000 2.182 561 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 561 D C 1.870 178.192 176.300 0.038 0.000 0.986 561 D CA 1.428 55.451 54.000 0.038 0.000 0.847 561 D CB -0.519 40.300 40.800 0.032 0.000 0.942 561 D HN 0.478 nan 8.370 nan 0.000 0.467 562 N N -0.512 118.216 118.700 0.047 0.000 2.331 562 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 562 N C 1.721 177.260 175.510 0.047 0.000 1.019 562 N CA 0.398 53.474 53.050 0.043 0.000 0.881 562 N CB 0.196 38.709 38.487 0.044 0.000 0.972 562 N HN 0.166 nan 8.380 nan 0.000 0.435 563 I N -0.747 119.859 120.570 0.060 0.000 2.703 563 I HA -0.047 4.123 4.170 -0.000 0.000 0.259 563 I C 1.050 177.192 176.117 0.042 0.000 1.151 563 I CA 0.611 61.947 61.300 0.060 0.000 1.470 563 I CB 0.115 38.167 38.000 0.086 0.000 1.112 563 I HN -0.007 nan 8.210 nan 0.000 0.437 564 S N 1.250 116.971 115.700 0.035 0.000 2.650 564 S HA 0.025 4.495 4.470 -0.000 0.000 0.219 564 S C 1.673 176.285 174.600 0.019 0.000 0.960 564 S CA -0.010 58.203 58.200 0.022 0.000 0.925 564 S CB -0.205 63.004 63.200 0.015 0.000 0.775 564 S HN 0.245 nan 8.310 nan 0.000 0.525 565 L N 2.688 123.924 121.223 0.022 0.000 1.991 565 L HA -0.258 4.082 4.340 -0.000 0.000 0.221 565 L C 2.361 179.239 176.870 0.013 0.000 1.079 565 L CA 2.362 57.213 54.840 0.018 0.000 0.778 565 L CB -0.994 41.077 42.059 0.020 0.000 0.893 565 L HN 0.338 nan 8.230 nan 0.000 0.437 566 A N -1.652 121.176 122.820 0.012 0.000 1.968 566 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 566 A C 1.416 179.003 177.584 0.005 0.000 1.169 566 A CA 1.250 53.292 52.037 0.008 0.000 0.638 566 A CB -0.428 18.575 19.000 0.006 0.000 0.812 566 A HN 0.540 nan 8.150 nan 0.000 0.446 567 N N -0.310 118.394 118.700 0.007 0.000 3.012 567 N HA 0.223 4.963 4.740 -0.000 0.000 0.270 567 N C -2.120 173.392 175.510 0.003 0.000 1.469 567 N CA -2.051 51.001 53.050 0.003 0.000 0.928 567 N CB 0.957 39.446 38.487 0.002 0.000 1.219 567 N HN 0.080 nan 8.380 nan 0.000 0.492 568 P HA -0.100 nan 4.420 nan 0.000 0.215 568 P C 0.780 178.080 177.300 0.001 0.000 1.163 568 P CA 1.116 64.219 63.100 0.005 0.000 0.894 568 P CB 0.072 31.775 31.700 0.005 0.000 0.791 569 G N 0.188 108.988 108.800 -0.001 0.000 3.541 569 G HA2 0.353 4.313 3.960 -0.000 0.000 0.253 569 G HA3 0.353 4.313 3.960 -0.000 0.000 0.253 569 G C 0.105 174.999 174.900 -0.008 0.000 1.017 569 G CA -0.319 44.778 45.100 -0.005 0.000 1.832 569 G HN 0.237 nan 8.290 nan 0.000 0.649 570 M N 1.452 121.045 119.600 -0.010 0.000 2.436 570 M HA 0.507 4.987 4.480 -0.000 0.000 0.331 570 M C 0.473 176.759 176.300 -0.024 0.000 1.135 570 M CA -0.671 54.620 55.300 -0.015 0.000 0.987 570 M CB 1.851 34.444 32.600 -0.011 0.000 1.687 570 M HN 0.190 nan 8.290 nan 0.000 0.445 571 S N 2.811 118.494 115.700 -0.029 0.000 2.579 571 S HA 0.154 4.624 4.470 -0.000 0.000 0.275 571 S C 0.901 175.468 174.600 -0.054 0.000 1.345 571 S CA -0.832 57.345 58.200 -0.038 0.000 1.031 571 S CB 0.857 64.034 63.200 -0.038 0.000 0.892 571 S HN 0.648 nan 8.310 nan 0.000 0.529 572 V N 2.076 121.949 119.914 -0.068 0.000 2.407 572 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 572 V C 2.892 178.912 176.094 -0.122 0.000 1.055 572 V CA 2.002 64.235 62.300 -0.111 0.000 1.049 572 V CB -1.275 30.481 31.823 -0.112 0.000 0.662 572 V HN 1.042 nan 8.190 nan 0.000 0.455 573 E N 0.950 121.101 120.200 -0.081 0.000 2.204 573 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 573 E C 1.866 178.447 176.600 -0.032 0.000 0.989 573 E CA 1.139 57.501 56.400 -0.064 0.000 0.824 573 E CB -0.311 29.355 29.700 -0.057 0.000 0.756 573 E HN 0.509 nan 8.360 nan 0.000 0.477 574 K N 0.910 121.290 120.400 -0.033 0.000 2.057 574 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 574 K C 2.428 179.054 176.600 0.042 0.000 1.049 574 K CA 1.250 57.541 56.287 0.007 0.000 0.931 574 K CB -0.371 32.122 32.500 -0.011 0.000 0.714 574 K HN 0.099 nan 8.250 nan 0.000 0.440 575 V N 2.002 121.903 119.914 -0.022 0.000 2.261 575 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 575 V C 2.439 178.521 176.094 -0.021 0.000 1.047 575 V CA 1.508 63.786 62.300 -0.035 0.000 1.015 575 V CB -0.503 31.244 31.823 -0.127 0.000 0.642 575 V HN 0.160 nan 8.190 nan 0.000 0.446 576 I N -0.832 119.679 120.570 -0.098 0.000 2.118 576 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 576 I C 2.476 178.608 176.117 0.025 0.000 1.070 576 I CA 2.379 63.665 61.300 -0.024 0.000 1.327 576 I CB -0.495 37.449 38.000 -0.094 0.000 1.034 576 I HN 0.354 nan 8.210 nan 0.000 0.405 577 Y N 1.404 121.655 120.300 -0.082 0.000 2.193 577 Y HA -0.336 4.214 4.550 0.000 0.000 0.285 577 Y C 2.374 178.264 175.900 -0.018 0.000 1.166 577 Y CA 1.535 59.597 58.100 -0.062 0.000 1.181 577 Y CB -0.307 38.120 38.460 -0.055 0.000 0.976 577 Y HN 0.167 nan 8.280 nan 0.000 0.520 578 A N -0.217 122.627 122.820 0.039 0.000 1.970 578 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 578 A C 2.352 179.935 177.584 -0.001 0.000 1.170 578 A CA 1.281 53.316 52.037 -0.004 0.000 0.645 578 A CB -1.214 17.826 19.000 0.067 0.000 0.816 578 A HN 0.536 nan 8.150 nan 0.000 0.447 579 A N -0.081 122.776 122.820 0.063 0.000 1.968 579 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 579 A C 2.041 179.668 177.584 0.072 0.000 1.169 579 A CA 1.506 53.612 52.037 0.114 0.000 0.638 579 A CB -0.321 18.845 19.000 0.277 0.000 0.812 579 A HN 0.489 nan 8.150 nan 0.000 0.446 580 K N -0.899 119.497 120.400 -0.007 0.000 2.211 580 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 580 K C 1.435 177.965 176.600 -0.115 0.000 1.050 580 K CA 0.859 57.101 56.287 -0.075 0.000 0.945 580 K CB -0.183 32.205 32.500 -0.187 0.000 0.732 580 K HN 0.305 nan 8.250 nan 0.000 0.451 581 L N -0.037 121.078 121.223 -0.179 0.000 2.270 581 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 581 L C 1.964 178.816 176.870 -0.030 0.000 1.104 581 L CA 1.143 55.890 54.840 -0.155 0.000 0.804 581 L CB -0.285 41.637 42.059 -0.229 0.000 0.937 581 L HN 0.052 nan 8.230 nan 0.000 0.450 582 A N -1.356 121.468 122.820 0.006 0.000 2.218 582 A HA 0.416 4.736 4.320 -0.000 0.000 0.209 582 A C 1.686 179.313 177.584 0.070 0.000 1.168 582 A CA 0.620 52.688 52.037 0.051 0.000 0.804 582 A CB -0.520 18.515 19.000 0.059 0.000 0.834 582 A HN 0.471 nan 8.150 nan 0.000 0.482 583 G N -1.919 106.920 108.800 0.065 0.000 2.147 583 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.244 583 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.244 583 G C 0.883 175.875 174.900 0.155 0.000 1.005 583 G CA 0.805 45.963 45.100 0.097 0.000 0.713 583 G HN 1.374 nan 8.290 nan 0.000 0.515 584 A N -1.007 121.879 122.820 0.110 0.000 2.014 584 A HA 0.400 4.720 4.320 -0.000 0.000 0.210 584 A C 1.534 178.922 177.584 -0.327 0.000 1.188 584 A CA 1.603 53.649 52.037 0.014 0.000 0.731 584 A CB -0.260 18.753 19.000 0.023 0.000 0.858 584 A HN 0.855 nan 8.150 nan 0.000 0.464 585 H N 0.778 119.744 119.070 -0.172 0.000 2.357 585 H HA -0.181 4.375 4.556 0.000 0.000 0.296 585 H C 1.485 176.688 175.328 -0.208 0.000 1.108 585 H CA 2.323 58.283 56.048 -0.146 0.000 1.273 585 H CB 0.031 29.801 29.762 0.013 0.000 1.367 585 H HN 0.384 nan 8.280 nan 0.000 0.498 586 D N -0.463 119.904 120.400 -0.055 0.000 2.084 586 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 586 D C 2.154 178.393 176.300 -0.101 0.000 0.990 586 D CA 1.605 55.585 54.000 -0.033 0.000 0.826 586 D CB -0.605 40.242 40.800 0.078 0.000 0.971 586 D HN 0.590 nan 8.370 nan 0.000 0.453 587 F N 0.418 120.313 119.950 -0.091 0.000 2.259 587 F HA 0.055 4.582 4.527 0.000 0.000 0.298 587 F C 2.043 177.739 175.800 -0.173 0.000 1.088 587 F CA 0.591 58.527 58.000 -0.107 0.000 1.358 587 F CB -0.882 38.071 39.000 -0.079 0.000 1.040 587 F HN -0.105 nan 8.300 nan 0.000 0.505 588 I N 0.630 120.597 120.570 -1.005 0.000 2.252 588 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 588 I C 2.332 178.093 176.117 -0.593 0.000 1.102 588 I CA 1.465 62.236 61.300 -0.882 0.000 1.385 588 I CB -0.822 36.429 38.000 -1.248 0.000 1.064 588 I HN 0.155 nan 8.210 nan 0.000 0.414 589 S N 0.163 115.520 115.700 -0.571 0.000 2.474 589 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 589 S C 1.736 176.227 174.600 -0.180 0.000 0.997 589 S CA 0.912 58.897 58.200 -0.359 0.000 0.949 589 S CB -0.260 62.722 63.200 -0.364 0.000 0.766 589 S HN 0.472 nan 8.310 nan 0.000 0.517 590 E N 0.510 120.623 120.200 -0.144 0.000 2.299 590 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 590 E C 0.176 176.748 176.600 -0.046 0.000 0.998 590 E CA 0.171 56.537 56.400 -0.058 0.000 0.851 590 E CB 0.031 29.727 29.700 -0.007 0.000 0.795 590 E HN 0.452 nan 8.360 nan 0.000 0.492 591 L N 0.940 122.119 121.223 -0.073 0.000 2.436 591 L HA 0.136 4.476 4.340 -0.000 0.000 0.265 591 L C 1.806 178.646 176.870 -0.050 0.000 1.168 591 L CA -0.192 54.619 54.840 -0.048 0.000 0.815 591 L CB 0.548 42.577 42.059 -0.050 0.000 1.109 591 L HN -0.033 nan 8.230 nan 0.000 0.462 592 R N 0.757 121.240 120.500 -0.028 0.000 2.103 592 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 592 R C 1.138 177.426 176.300 -0.021 0.000 1.132 592 R CA 1.774 57.862 56.100 -0.020 0.000 0.925 592 R CB -0.055 30.238 30.300 -0.011 0.000 0.842 592 R HN 0.509 nan 8.270 nan 0.000 0.430 593 E N -0.255 119.931 120.200 -0.022 0.000 2.403 593 E HA 0.104 4.454 4.350 -0.000 0.000 0.188 593 E C 0.688 177.276 176.600 -0.019 0.000 1.056 593 E CA 0.444 56.837 56.400 -0.011 0.000 0.892 593 E CB 0.129 29.828 29.700 -0.002 0.000 1.049 593 E HN 0.462 nan 8.360 nan 0.000 0.465 594 G N 0.967 109.730 108.800 -0.063 0.000 2.692 594 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.339 594 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.339 594 G C 0.903 175.685 174.900 -0.197 0.000 1.226 594 G CA 0.906 45.929 45.100 -0.128 0.000 0.979 594 G HN 0.438 nan 8.290 nan 0.000 0.549 595 Y N 2.367 122.626 120.300 -0.069 0.000 2.544 595 Y HA 0.167 4.717 4.550 0.000 0.000 0.286 595 Y C 2.207 178.090 175.900 -0.029 0.000 1.141 595 Y CA 1.097 59.163 58.100 -0.056 0.000 1.299 595 Y CB 0.282 38.717 38.460 -0.041 0.000 1.030 595 Y HN 0.290 nan 8.280 nan 0.000 0.543 596 N N -0.888 117.868 118.700 0.093 0.000 2.376 596 N HA 0.022 4.762 4.740 -0.000 0.000 0.249 596 N C 0.848 176.372 175.510 0.023 0.000 1.140 596 N CA 0.257 53.341 53.050 0.057 0.000 0.870 596 N CB 0.035 38.551 38.487 0.049 0.000 1.124 596 N HN 0.153 nan 8.380 nan 0.000 0.505 597 T N 0.757 115.312 114.554 0.002 0.000 3.072 597 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 597 T C 0.668 175.370 174.700 0.003 0.000 1.127 597 T CA 0.028 62.123 62.100 -0.009 0.000 1.107 597 T CB -0.184 68.664 68.868 -0.034 0.000 0.910 597 T HN 0.355 nan 8.240 nan 0.000 0.513 598 I N 0.867 121.444 120.570 0.012 0.000 8.182 598 I HA -0.249 3.921 4.170 -0.000 0.000 0.126 598 I C 1.319 177.444 176.117 0.013 0.000 1.835 598 I CA -0.589 60.719 61.300 0.014 0.000 2.072 598 I CB -1.020 36.986 38.000 0.011 0.000 3.753 598 I HN -0.043 nan 8.210 nan 0.000 0.180 599 V N 5.039 124.963 119.914 0.017 0.000 2.216 599 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 599 V C 1.644 177.745 176.094 0.012 0.000 1.044 599 V CA 2.318 64.630 62.300 0.019 0.000 0.995 599 V CB -0.494 31.344 31.823 0.024 0.000 0.633 599 V HN 0.916 nan 8.190 nan 0.000 0.446 600 G N -0.901 107.905 108.800 0.010 0.000 2.735 600 G HA2 0.613 4.573 3.960 -0.000 0.000 0.301 600 G HA3 0.613 4.573 3.960 -0.000 0.000 0.301 600 G C -1.077 173.825 174.900 0.004 0.000 1.279 600 G CA -0.333 44.770 45.100 0.005 0.000 1.019 600 G HN 0.255 nan 8.290 nan 0.000 0.497 601 E N 0.494 120.695 120.200 0.002 0.000 2.731 601 E HA 0.210 4.560 4.350 -0.000 0.000 0.248 601 E C -0.449 176.151 176.600 0.001 0.000 1.084 601 E CA -0.402 55.999 56.400 0.001 0.000 0.776 601 E CB 1.173 30.873 29.700 -0.000 0.000 1.404 601 E HN 0.673 nan 8.360 nan 0.000 0.395 602 Q N -0.090 119.711 119.800 0.002 0.000 2.452 602 Q HA -0.215 4.125 4.340 -0.000 0.000 0.248 602 Q C 0.371 176.372 176.000 0.001 0.000 0.874 602 Q CA 1.078 56.883 55.803 0.002 0.000 1.208 602 Q CB -1.239 27.500 28.738 0.002 0.000 1.569 602 Q HN 0.743 nan 8.270 nan 0.000 0.579 603 G N -1.407 107.394 108.800 0.001 0.000 2.343 603 G HA2 0.463 4.423 3.960 -0.000 0.000 0.298 603 G HA3 0.463 4.423 3.960 -0.000 0.000 0.298 603 G C -1.020 173.879 174.900 -0.002 0.000 1.644 603 G CA -0.415 44.684 45.100 -0.001 0.000 0.958 603 G HN 0.659 nan 8.290 nan 0.000 0.702 604 A N -0.135 122.684 122.820 -0.003 0.000 2.462 604 A HA 0.639 4.959 4.320 -0.000 0.000 0.243 604 A C 1.327 178.906 177.584 -0.009 0.000 1.076 604 A CA 0.783 52.818 52.037 -0.003 0.000 0.773 604 A CB 0.661 19.659 19.000 -0.003 0.000 1.010 604 A HN 2.227 nan 8.150 nan 0.000 0.493 605 G N 1.818 110.614 108.800 -0.007 0.000 4.125 605 G HA2 0.492 4.452 3.960 -0.000 0.000 0.301 605 G HA3 0.492 4.452 3.960 -0.000 0.000 0.301 605 G C -0.176 174.713 174.900 -0.018 0.000 1.273 605 G CA -0.119 44.974 45.100 -0.013 0.000 1.095 605 G HN 0.513 nan 8.290 nan 0.000 0.582 606 L N -0.034 121.173 121.223 -0.027 0.000 2.257 606 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 606 L C 0.621 177.442 176.870 -0.082 0.000 1.033 606 L CA -1.153 53.655 54.840 -0.052 0.000 0.835 606 L CB 2.156 44.197 42.059 -0.031 0.000 1.398 606 L HN 0.160 nan 8.230 nan 0.000 0.429 607 S N -0.775 114.844 115.700 -0.136 0.000 2.601 607 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 607 S C 1.123 175.644 174.600 -0.131 0.000 1.305 607 S CA -0.108 58.011 58.200 -0.136 0.000 1.022 607 S CB 1.378 64.475 63.200 -0.172 0.000 0.940 607 S HN 0.809 nan 8.310 nan 0.000 0.525 608 G N 2.232 110.971 108.800 -0.101 0.000 2.649 608 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 608 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 608 G C 1.383 176.223 174.900 -0.101 0.000 1.189 608 G CA 1.007 46.055 45.100 -0.087 0.000 0.777 608 G HN 1.158 nan 8.290 nan 0.000 0.602 609 G N -0.279 108.445 108.800 -0.126 0.000 2.432 609 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 609 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 609 G C 1.845 176.651 174.900 -0.157 0.000 1.135 609 G CA 1.208 46.231 45.100 -0.130 0.000 0.767 609 G HN 0.555 nan 8.290 nan 0.000 0.550 610 Q N -0.095 119.544 119.800 -0.267 0.000 2.016 610 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 610 Q C 2.852 178.828 176.000 -0.041 0.000 0.978 610 Q CA 0.892 56.475 55.803 -0.367 0.000 0.833 610 Q CB -0.165 28.118 28.738 -0.758 0.000 0.895 610 Q HN 0.385 nan 8.270 nan 0.000 0.427 611 R N 0.472 120.942 120.500 -0.051 0.000 2.103 611 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 611 R C 2.314 178.612 176.300 -0.002 0.000 1.142 611 R CA 1.570 57.668 56.100 -0.003 0.000 0.960 611 R CB -0.297 29.988 30.300 -0.024 0.000 0.858 611 R HN 0.196 nan 8.270 nan 0.000 0.439 612 Q N 0.931 120.711 119.800 -0.034 0.000 2.084 612 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 612 Q C 1.920 177.897 176.000 -0.039 0.000 0.978 612 Q CA 1.694 57.466 55.803 -0.052 0.000 0.844 612 Q CB 0.009 28.702 28.738 -0.075 0.000 0.898 612 Q HN 0.184 nan 8.270 nan 0.000 0.426 613 R N -0.712 119.794 120.500 0.011 0.000 2.115 613 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 613 R C 2.001 178.354 176.300 0.088 0.000 1.100 613 R CA 0.959 57.096 56.100 0.061 0.000 0.980 613 R CB -0.176 30.216 30.300 0.153 0.000 0.875 613 R HN 0.275 nan 8.270 nan 0.000 0.445 614 I N 0.676 121.316 120.570 0.115 0.000 2.179 614 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 614 I C 2.393 178.541 176.117 0.052 0.000 1.088 614 I CA 1.447 62.805 61.300 0.096 0.000 1.357 614 I CB -1.432 36.632 38.000 0.107 0.000 1.051 614 I HN 0.144 nan 8.210 nan 0.000 0.409 615 A N 1.261 124.095 122.820 0.022 0.000 1.940 615 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 615 A C 2.252 179.831 177.584 -0.009 0.000 1.176 615 A CA 1.292 53.329 52.037 -0.000 0.000 0.631 615 A CB -0.596 18.387 19.000 -0.028 0.000 0.814 615 A HN 0.289 nan 8.150 nan 0.000 0.446 616 I N 0.049 120.597 120.570 -0.037 0.000 2.163 616 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 616 I C 2.969 179.119 176.117 0.054 0.000 1.085 616 I CA 1.599 62.883 61.300 -0.028 0.000 1.347 616 I CB -1.699 36.261 38.000 -0.067 0.000 1.044 616 I HN 0.374 nan 8.210 nan 0.000 0.408 617 A N 0.622 123.474 122.820 0.054 0.000 1.940 617 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 617 A C 2.554 180.176 177.584 0.064 0.000 1.176 617 A CA 1.672 53.748 52.037 0.065 0.000 0.631 617 A CB -0.690 18.355 19.000 0.076 0.000 0.814 617 A HN 0.338 nan 8.150 nan 0.000 0.446 618 R N -0.384 120.149 120.500 0.055 0.000 2.073 618 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 618 R C 2.366 178.697 176.300 0.051 0.000 1.134 618 R CA 1.554 57.683 56.100 0.049 0.000 0.952 618 R CB -0.487 29.836 30.300 0.039 0.000 0.850 618 R HN 0.453 nan 8.270 nan 0.000 0.433 619 A N 1.137 123.994 122.820 0.061 0.000 1.940 619 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 619 A C 2.263 179.894 177.584 0.080 0.000 1.176 619 A CA 1.284 53.368 52.037 0.079 0.000 0.631 619 A CB -0.510 18.565 19.000 0.126 0.000 0.814 619 A HN 0.347 nan 8.150 nan 0.000 0.446 620 L N -0.807 120.468 121.223 0.088 0.000 2.141 620 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 620 L C 2.356 179.262 176.870 0.060 0.000 1.094 620 L CA 0.641 55.527 54.840 0.077 0.000 0.763 620 L CB -0.423 41.683 42.059 0.079 0.000 0.908 620 L HN 0.227 nan 8.230 nan 0.000 0.437 621 V N 0.062 120.009 119.914 0.055 0.000 2.548 621 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 621 V C 1.999 178.110 176.094 0.028 0.000 1.055 621 V CA 1.326 63.651 62.300 0.043 0.000 1.065 621 V CB -0.577 31.270 31.823 0.040 0.000 0.681 621 V HN 0.488 nan 8.190 nan 0.000 0.462 622 N N 0.270 118.986 118.700 0.026 0.000 2.381 622 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 622 N C 0.727 176.237 175.510 0.000 0.000 1.025 622 N CA 0.467 53.524 53.050 0.012 0.000 0.888 622 N CB -0.602 37.892 38.487 0.013 0.000 0.965 622 N HN 0.523 nan 8.380 nan 0.000 0.438 623 N N 0.640 119.344 118.700 0.007 0.000 2.696 623 N HA -0.109 4.631 4.740 -0.000 0.000 0.256 623 N C -2.464 173.028 175.510 -0.028 0.000 1.031 623 N CA 0.073 53.121 53.050 -0.005 0.000 0.730 623 N CB -0.263 38.221 38.487 -0.005 0.000 0.894 623 N HN 0.312 nan 8.380 nan 0.000 0.544 624 P HA 0.143 nan 4.420 nan 0.000 0.277 624 P C 0.677 177.937 177.300 -0.066 0.000 1.240 624 P CA -0.358 62.705 63.100 -0.061 0.000 0.798 624 P CB 0.958 32.630 31.700 -0.047 0.000 0.979 625 K N 0.744 121.086 120.400 -0.097 0.000 2.217 625 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 625 K C 0.870 177.430 176.600 -0.066 0.000 1.051 625 K CA 0.655 56.893 56.287 -0.081 0.000 0.952 625 K CB 0.003 32.443 32.500 -0.100 0.000 0.736 625 K HN 0.530 nan 8.250 nan 0.000 0.453 626 I N 0.959 121.487 120.570 -0.071 0.000 2.498 626 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 626 I C -1.760 174.333 176.117 -0.041 0.000 1.032 626 I CA -1.198 60.071 61.300 -0.052 0.000 1.073 626 I CB 1.534 39.510 38.000 -0.039 0.000 1.251 626 I HN -0.224 nan 8.210 nan 0.000 0.426 627 L N 8.948 130.140 121.223 -0.051 0.000 2.325 627 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 627 L C -1.267 175.576 176.870 -0.045 0.000 1.004 627 L CA -0.296 54.523 54.840 -0.035 0.000 0.823 627 L CB 1.420 43.432 42.059 -0.077 0.000 1.236 627 L HN 0.440 nan 8.230 nan 0.000 0.415 628 I N 5.420 126.026 120.570 0.060 0.000 2.362 628 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 628 I C -0.964 175.343 176.117 0.316 0.000 0.994 628 I CA -0.429 60.932 61.300 0.101 0.000 1.158 628 I CB 1.183 39.228 38.000 0.075 0.000 1.315 628 I HN 0.380 nan 8.210 nan 0.000 0.451 629 F N 4.255 124.214 119.950 0.014 0.000 2.334 629 F HA 0.247 4.774 4.527 0.000 0.000 0.367 629 F C 0.446 176.255 175.800 0.016 0.000 1.115 629 F CA -1.190 56.820 58.000 0.016 0.000 1.116 629 F CB 0.603 39.616 39.000 0.023 0.000 1.230 629 F HN 0.365 nan 8.300 nan 0.000 0.484 630 D N 4.935 125.429 120.400 0.157 0.000 2.499 630 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 630 D C 0.230 176.558 176.300 0.048 0.000 1.124 630 D CA 0.231 54.282 54.000 0.086 0.000 0.938 630 D CB 0.187 41.018 40.800 0.052 0.000 1.014 630 D HN 0.505 nan 8.370 nan 0.000 0.517 631 E N 1.337 121.573 120.200 0.061 0.000 2.476 631 E HA -0.261 4.089 4.350 -0.000 0.000 0.251 631 E C 0.856 177.451 176.600 -0.007 0.000 1.130 631 E CA 0.724 57.144 56.400 0.034 0.000 0.736 631 E CB -1.773 27.939 29.700 0.020 0.000 1.298 631 E HN 0.575 nan 8.360 nan 0.000 0.400 632 A N 0.313 123.111 122.820 -0.037 0.000 1.972 632 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 632 A C 2.104 179.605 177.584 -0.138 0.000 1.169 632 A CA 2.162 54.094 52.037 -0.174 0.000 0.635 632 A CB -0.239 18.463 19.000 -0.497 0.000 0.810 632 A HN 0.453 nan 8.150 nan 0.000 0.446 633 T N -3.332 111.188 114.554 -0.057 0.000 3.132 633 T HA 0.188 4.538 4.350 -0.000 0.000 0.274 633 T C 1.361 176.065 174.700 0.007 0.000 1.011 633 T CA 0.750 62.837 62.100 -0.023 0.000 0.899 633 T CB -0.178 68.707 68.868 0.029 0.000 1.089 633 T HN 0.494 nan 8.240 nan 0.000 0.543 634 S N 1.577 117.278 115.700 0.002 0.000 2.402 634 S HA 0.150 4.620 4.470 -0.000 0.000 0.229 634 S C 1.966 176.555 174.600 -0.017 0.000 1.021 634 S CA 0.504 58.710 58.200 0.010 0.000 0.974 634 S CB -0.550 62.656 63.200 0.010 0.000 0.800 634 S HN 0.688 nan 8.310 nan 0.000 0.484 635 A N 0.206 123.005 122.820 -0.037 0.000 2.415 635 A HA 0.629 4.949 4.320 -0.000 0.000 0.248 635 A C 0.143 177.683 177.584 -0.073 0.000 1.299 635 A CA -0.400 51.603 52.037 -0.057 0.000 0.899 635 A CB -0.233 18.734 19.000 -0.056 0.000 0.997 635 A HN 0.432 nan 8.150 nan 0.000 0.506 636 L N 1.087 122.273 121.223 -0.062 0.000 2.334 636 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 636 L C -0.214 176.606 176.870 -0.084 0.000 1.014 636 L CA -0.613 54.191 54.840 -0.061 0.000 0.815 636 L CB 1.636 43.679 42.059 -0.028 0.000 1.268 636 L HN 0.483 nan 8.230 nan 0.000 0.428 637 D N 1.385 121.722 120.400 -0.105 0.000 2.378 637 D HA -0.074 4.566 4.640 -0.000 0.000 0.238 637 D C 0.493 176.771 176.300 -0.037 0.000 1.180 637 D CA 0.129 54.030 54.000 -0.166 0.000 0.895 637 D CB 0.380 41.108 40.800 -0.121 0.000 1.192 637 D HN 0.432 nan 8.370 nan 0.000 0.438 638 Y N -0.545 119.749 120.300 -0.010 0.000 2.256 638 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 638 Y C 2.371 178.285 175.900 0.024 0.000 1.155 638 Y CA 1.360 59.453 58.100 -0.012 0.000 1.203 638 Y CB -0.854 37.577 38.460 -0.047 0.000 0.980 638 Y HN 0.714 nan 8.280 nan 0.000 0.530 639 E N -0.157 120.147 120.200 0.175 0.000 2.051 639 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 639 E C 2.101 178.792 176.600 0.151 0.000 0.991 639 E CA 1.803 58.293 56.400 0.151 0.000 0.799 639 E CB -0.097 29.660 29.700 0.095 0.000 0.748 639 E HN 0.330 nan 8.360 nan 0.000 0.449 640 S N 0.296 116.059 115.700 0.105 0.000 2.406 640 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 640 S C 1.802 176.467 174.600 0.108 0.000 1.020 640 S CA 1.031 59.284 58.200 0.089 0.000 0.965 640 S CB -0.152 63.075 63.200 0.047 0.000 0.798 640 S HN 0.356 nan 8.310 nan 0.000 0.488 641 E N 0.539 120.819 120.200 0.134 0.000 2.072 641 E HA -0.224 4.126 4.350 -0.000 0.000 0.190 641 E C 1.961 178.680 176.600 0.197 0.000 0.982 641 E CA 0.815 57.306 56.400 0.153 0.000 0.803 641 E CB -0.115 29.686 29.700 0.168 0.000 0.755 641 E HN 0.472 nan 8.360 nan 0.000 0.453 642 H N 0.067 119.188 119.070 0.085 0.000 2.387 642 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 642 H C 1.928 177.289 175.328 0.056 0.000 1.099 642 H CA 1.628 57.713 56.048 0.063 0.000 1.315 642 H CB -0.221 29.574 29.762 0.056 0.000 1.380 642 H HN 0.038 nan 8.280 nan 0.000 0.513 643 V N 0.226 120.190 119.914 0.083 0.000 2.343 643 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 643 V C 2.605 178.710 176.094 0.020 0.000 1.051 643 V CA 1.874 64.180 62.300 0.011 0.000 1.036 643 V CB -0.466 31.384 31.823 0.045 0.000 0.654 643 V HN 0.372 nan 8.190 nan 0.000 0.451 644 I N -0.835 119.777 120.570 0.070 0.000 2.252 644 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 644 I C 2.449 178.624 176.117 0.096 0.000 1.102 644 I CA 1.284 62.642 61.300 0.097 0.000 1.385 644 I CB -0.305 37.782 38.000 0.145 0.000 1.064 644 I HN 0.244 nan 8.210 nan 0.000 0.414 645 M N -0.175 119.484 119.600 0.098 0.000 2.254 645 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 645 M C 2.278 178.595 176.300 0.028 0.000 1.066 645 M CA 1.460 56.812 55.300 0.087 0.000 1.123 645 M CB -1.178 31.499 32.600 0.127 0.000 1.388 645 M HN 0.144 nan 8.290 nan 0.000 0.425 646 R N 0.142 120.616 120.500 -0.042 0.000 2.189 646 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 646 R C 1.341 177.625 176.300 -0.027 0.000 1.074 646 R CA 0.700 56.748 56.100 -0.085 0.000 0.991 646 R CB -0.061 30.109 30.300 -0.216 0.000 0.883 646 R HN 0.379 nan 8.270 nan 0.000 0.457 647 N N 0.121 118.815 118.700 -0.010 0.000 2.467 647 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 647 N C 1.267 176.791 175.510 0.024 0.000 1.106 647 N CA 0.433 53.483 53.050 0.001 0.000 0.892 647 N CB 0.146 38.620 38.487 -0.021 0.000 0.969 647 N HN 0.082 nan 8.380 nan 0.000 0.454 648 M N 0.273 119.895 119.600 0.036 0.000 2.202 648 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 648 M C 1.848 178.177 176.300 0.049 0.000 1.063 648 M CA 1.467 56.783 55.300 0.026 0.000 1.097 648 M CB -0.688 31.925 32.600 0.022 0.000 1.382 648 M HN 0.280 nan 8.290 nan 0.000 0.413 649 H N -0.588 118.471 119.070 -0.019 0.000 2.423 649 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 649 H C 1.666 176.994 175.328 0.000 0.000 1.075 649 H CA 1.467 57.508 56.048 -0.011 0.000 1.342 649 H CB 0.309 30.067 29.762 -0.008 0.000 1.395 649 H HN 0.409 nan 8.280 nan 0.000 0.530 650 K N 0.150 120.538 120.400 -0.019 0.000 2.044 650 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 650 K C 2.361 178.941 176.600 -0.033 0.000 1.049 650 K CA 0.840 57.105 56.287 -0.037 0.000 0.945 650 K CB 0.209 32.722 32.500 0.022 0.000 0.724 650 K HN 0.187 nan 8.250 nan 0.000 0.440 651 I N 1.585 122.139 120.570 -0.027 0.000 2.194 651 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 651 I C 2.466 178.552 176.117 -0.053 0.000 1.093 651 I CA 1.223 62.505 61.300 -0.029 0.000 1.355 651 I CB -0.439 37.542 38.000 -0.031 0.000 1.046 651 I HN 0.381 nan 8.210 nan 0.000 0.413 652 C N -0.402 118.853 119.300 -0.074 0.000 2.673 652 C HA 0.193 4.653 4.460 -0.000 0.000 0.274 652 C C 1.103 176.042 174.990 -0.084 0.000 1.276 652 C CA -0.917 58.053 59.018 -0.081 0.000 1.701 652 C CB -1.230 26.467 27.740 -0.071 0.000 1.836 652 C HN 0.080 nan 8.230 nan 0.000 0.596 653 K N 2.023 122.365 120.400 -0.097 0.000 2.361 653 K HA 0.281 4.601 4.320 -0.000 0.000 0.283 653 K C 1.397 177.963 176.600 -0.058 0.000 1.078 653 K CA 1.247 57.475 56.287 -0.098 0.000 1.041 653 K CB -0.040 32.404 32.500 -0.094 0.000 0.932 653 K HN 0.924 nan 8.250 nan 0.000 0.462 654 G N 2.918 111.687 108.800 -0.051 0.000 2.155 654 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 654 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 654 G C 0.101 174.983 174.900 -0.031 0.000 0.983 654 G CA 0.969 46.049 45.100 -0.033 0.000 0.676 654 G HN 0.679 nan 8.290 nan 0.000 0.528 655 R N -1.468 119.009 120.500 -0.039 0.000 2.799 655 R HA 0.751 5.091 4.340 -0.000 0.000 0.270 655 R C -0.861 175.412 176.300 -0.046 0.000 1.010 655 R CA -0.435 55.641 56.100 -0.041 0.000 0.916 655 R CB 0.805 31.077 30.300 -0.046 0.000 1.228 655 R HN 0.041 nan 8.270 nan 0.000 0.469 656 T N 1.278 115.805 114.554 -0.045 0.000 2.867 656 T HA 0.465 4.815 4.350 -0.000 0.000 0.282 656 T C -0.718 173.937 174.700 -0.075 0.000 1.000 656 T CA -0.578 61.495 62.100 -0.045 0.000 1.042 656 T CB 1.485 70.340 68.868 -0.022 0.000 0.973 656 T HN 0.327 nan 8.240 nan 0.000 0.465 657 V N 4.421 124.278 119.914 -0.096 0.000 2.444 657 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 657 V C -0.342 175.678 176.094 -0.123 0.000 1.022 657 V CA -0.805 61.395 62.300 -0.167 0.000 0.850 657 V CB 1.288 32.958 31.823 -0.256 0.000 0.992 657 V HN 0.791 nan 8.190 nan 0.000 0.426 658 I N 5.846 126.354 120.570 -0.103 0.000 2.378 658 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 658 I C -0.645 175.458 176.117 -0.023 0.000 0.992 658 I CA -0.385 60.892 61.300 -0.039 0.000 1.154 658 I CB 1.759 39.762 38.000 0.005 0.000 1.315 658 I HN 0.444 nan 8.210 nan 0.000 0.448 659 I N 7.197 127.774 120.570 0.011 0.000 2.410 659 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 659 I C -0.306 175.866 176.117 0.091 0.000 1.009 659 I CA -0.455 60.893 61.300 0.080 0.000 1.111 659 I CB 1.727 39.775 38.000 0.081 0.000 1.262 659 I HN 0.403 nan 8.210 nan 0.000 0.443 660 I N 5.786 126.419 120.570 0.106 0.000 2.395 660 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 660 I C 0.356 176.530 176.117 0.094 0.000 1.023 660 I CA 0.113 61.464 61.300 0.085 0.000 1.350 660 I CB 1.177 39.219 38.000 0.069 0.000 1.409 660 I HN 0.644 nan 8.210 nan 0.000 0.507 661 A N 4.582 127.453 122.820 0.085 0.000 2.408 661 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 661 A C 0.317 177.941 177.584 0.068 0.000 1.040 661 A CA -0.317 51.770 52.037 0.084 0.000 0.707 661 A CB 1.513 20.573 19.000 0.100 0.000 1.235 661 A HN 0.814 nan 8.150 nan 0.000 0.418 662 A N 1.807 124.659 122.820 0.054 0.000 2.016 662 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 662 A C 1.297 178.900 177.584 0.032 0.000 1.162 662 A CA 0.795 52.855 52.037 0.038 0.000 0.662 662 A CB -0.032 18.985 19.000 0.028 0.000 0.812 662 A HN 0.670 nan 8.150 nan 0.000 0.450 663 R N 0.439 120.967 120.500 0.046 0.000 2.204 663 R HA 0.410 4.750 4.340 -0.000 0.000 0.341 663 R C 0.144 176.476 176.300 0.053 0.000 1.035 663 R CA -0.465 55.660 56.100 0.043 0.000 0.887 663 R CB 0.469 30.814 30.300 0.075 0.000 1.114 663 R HN 0.238 nan 8.270 nan 0.000 0.473 664 L N 2.407 123.651 121.223 0.035 0.000 2.083 664 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 664 L C 2.347 179.300 176.870 0.138 0.000 1.083 664 L CA 1.933 56.827 54.840 0.090 0.000 0.752 664 L CB -0.409 41.676 42.059 0.043 0.000 0.899 664 L HN 0.689 nan 8.230 nan 0.000 0.433 665 S N -2.548 113.203 115.700 0.085 0.000 2.419 665 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 665 S C 1.950 176.577 174.600 0.044 0.000 1.019 665 S CA 1.523 59.757 58.200 0.057 0.000 0.982 665 S CB -1.090 62.084 63.200 -0.044 0.000 0.789 665 S HN 0.440 nan 8.310 nan 0.000 0.490 666 T N 2.164 116.757 114.554 0.064 0.000 2.778 666 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 666 T C 1.524 176.281 174.700 0.095 0.000 1.050 666 T CA 1.697 63.851 62.100 0.090 0.000 1.137 666 T CB -0.515 68.418 68.868 0.108 0.000 0.860 666 T HN 0.677 nan 8.240 nan 0.000 0.468 667 V N -1.502 118.473 119.914 0.101 0.000 3.176 667 V HA 0.457 4.577 4.120 -0.000 0.000 0.332 667 V C 1.610 177.756 176.094 0.087 0.000 1.414 667 V CA -0.439 61.920 62.300 0.099 0.000 1.133 667 V CB -0.076 31.818 31.823 0.119 0.000 1.088 667 V HN 0.181 nan 8.190 nan 0.000 0.473 668 K N 1.737 122.163 120.400 0.042 0.000 2.113 668 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 668 K C 0.990 177.545 176.600 -0.074 0.000 1.047 668 K CA 2.245 58.481 56.287 -0.085 0.000 0.928 668 K CB 0.035 32.409 32.500 -0.210 0.000 0.716 668 K HN 0.641 nan 8.250 nan 0.000 0.446 669 N N -0.151 118.537 118.700 -0.020 0.000 2.251 669 N HA 0.145 4.885 4.740 -0.000 0.000 0.217 669 N C -0.787 174.730 175.510 0.011 0.000 1.124 669 N CA -0.073 52.972 53.050 -0.008 0.000 0.843 669 N CB 1.102 39.586 38.487 -0.006 0.000 1.024 669 N HN 0.169 nan 8.380 nan 0.000 0.501 670 A N 0.238 123.072 122.820 0.023 0.000 2.466 670 A HA 0.035 4.355 4.320 -0.000 0.000 0.238 670 A C 0.910 178.502 177.584 0.013 0.000 1.074 670 A CA -0.034 52.015 52.037 0.020 0.000 0.774 670 A CB 0.351 19.369 19.000 0.030 0.000 1.015 670 A HN 0.185 nan 8.150 nan 0.000 0.498 671 D N -0.178 120.227 120.400 0.008 0.000 2.144 671 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 671 D C 0.863 177.160 176.300 -0.005 0.000 0.984 671 D CA 1.549 55.551 54.000 0.004 0.000 0.834 671 D CB 0.135 40.939 40.800 0.006 0.000 0.955 671 D HN 0.552 nan 8.370 nan 0.000 0.465 672 R N -0.613 119.884 120.500 -0.005 0.000 2.604 672 R HA 0.478 4.818 4.340 -0.000 0.000 0.270 672 R C -1.708 174.586 176.300 -0.011 0.000 1.052 672 R CA -0.451 55.639 56.100 -0.017 0.000 0.902 672 R CB 1.502 31.794 30.300 -0.014 0.000 1.233 672 R HN -0.195 nan 8.270 nan 0.000 0.455 673 I N 5.100 125.650 120.570 -0.033 0.000 2.436 673 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 673 I C -0.428 175.678 176.117 -0.019 0.000 1.010 673 I CA -0.689 60.606 61.300 -0.009 0.000 1.098 673 I CB 2.002 40.002 38.000 -0.001 0.000 1.266 673 I HN 0.458 nan 8.210 nan 0.000 0.434 674 I N 6.799 127.376 120.570 0.012 0.000 2.307 674 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 674 I C -0.276 175.865 176.117 0.041 0.000 1.021 674 I CA -0.693 60.610 61.300 0.005 0.000 1.224 674 I CB 1.350 39.339 38.000 -0.019 0.000 1.376 674 I HN 0.213 nan 8.210 nan 0.000 0.470 675 V N 7.262 127.208 119.914 0.053 0.000 2.408 675 V HA 0.291 4.411 4.120 -0.000 0.000 0.267 675 V C 0.507 176.632 176.094 0.051 0.000 1.047 675 V CA -0.357 61.997 62.300 0.090 0.000 0.937 675 V CB 0.868 32.771 31.823 0.133 0.000 0.999 675 V HN 0.595 nan 8.190 nan 0.000 0.472 676 M N 4.299 123.929 119.600 0.049 0.000 2.367 676 M HA 0.617 5.097 4.480 -0.000 0.000 0.339 676 M C -0.325 176.000 176.300 0.042 0.000 1.177 676 M CA -0.386 54.933 55.300 0.031 0.000 1.068 676 M CB 1.314 33.929 32.600 0.024 0.000 1.602 676 M HN 0.827 nan 8.290 nan 0.000 0.457 677 E N 1.634 121.855 120.200 0.034 0.000 2.406 677 E HA 0.253 4.603 4.350 -0.000 0.000 0.297 677 E C -1.311 175.308 176.600 0.032 0.000 0.917 677 E CA -0.303 56.118 56.400 0.036 0.000 0.795 677 E CB 0.861 30.582 29.700 0.035 0.000 1.285 677 E HN 0.546 nan 8.360 nan 0.000 0.400 678 K N 3.577 124.000 120.400 0.037 0.000 3.490 678 K HA -0.240 4.080 4.320 -0.000 0.000 0.273 678 K C 0.669 177.295 176.600 0.044 0.000 0.916 678 K CA 0.975 57.286 56.287 0.040 0.000 0.718 678 K CB -1.690 30.829 32.500 0.032 0.000 1.477 678 K HN 1.160 nan 8.250 nan 0.000 0.452 679 G N -0.062 108.767 108.800 0.050 0.000 2.175 679 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.265 679 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.265 679 G C -0.150 174.768 174.900 0.030 0.000 0.979 679 G CA 1.173 46.305 45.100 0.053 0.000 0.663 679 G HN 0.433 nan 8.290 nan 0.000 0.533 680 K N -0.419 119.993 120.400 0.020 0.000 2.318 680 K HA 0.637 4.957 4.320 -0.000 0.000 0.249 680 K C 0.050 176.649 176.600 -0.002 0.000 0.942 680 K CA -1.131 55.161 56.287 0.008 0.000 0.808 680 K CB 2.051 34.560 32.500 0.015 0.000 1.189 680 K HN 0.122 nan 8.250 nan 0.000 0.428 681 I N 3.412 123.972 120.570 -0.017 0.000 2.347 681 I HA -0.058 4.112 4.170 -0.000 0.000 0.294 681 I C 1.518 177.633 176.117 -0.003 0.000 1.090 681 I CA -0.250 61.039 61.300 -0.018 0.000 1.314 681 I CB 0.602 38.578 38.000 -0.039 0.000 1.423 681 I HN 0.532 nan 8.210 nan 0.000 0.503 682 V N 2.093 122.013 119.914 0.009 0.000 2.599 682 V HA 0.194 4.314 4.120 -0.000 0.000 0.245 682 V C 0.713 176.813 176.094 0.010 0.000 1.046 682 V CA 0.787 63.095 62.300 0.014 0.000 1.065 682 V CB -0.486 31.352 31.823 0.025 0.000 0.703 682 V HN 0.711 nan 8.190 nan 0.000 0.464 683 E N -0.930 119.277 120.200 0.011 0.000 2.416 683 E HA 0.717 5.067 4.350 -0.000 0.000 0.273 683 E C -1.034 175.551 176.600 -0.024 0.000 0.935 683 E CA -0.601 55.796 56.400 -0.005 0.000 0.784 683 E CB 2.575 32.280 29.700 0.007 0.000 1.301 683 E HN 0.431 nan 8.360 nan 0.000 0.454 684 Q N -0.301 119.469 119.800 -0.051 0.000 2.648 684 Q HA 0.641 4.981 4.340 -0.000 0.000 0.300 684 Q C -1.063 174.881 176.000 -0.092 0.000 0.954 684 Q CA -0.162 55.605 55.803 -0.060 0.000 0.757 684 Q CB 2.301 31.016 28.738 -0.039 0.000 1.482 684 Q HN 0.726 nan 8.270 nan 0.000 0.437 685 G N 1.061 109.810 108.800 -0.085 0.000 2.498 685 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.651 685 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.651 685 G C -1.390 173.440 174.900 -0.117 0.000 1.284 685 G CA -0.635 44.409 45.100 -0.093 0.000 0.950 685 G HN 0.474 nan 8.290 nan 0.000 0.511 686 K N -0.806 119.535 120.400 -0.098 0.000 2.149 686 K HA 0.326 4.646 4.320 -0.000 0.000 0.245 686 K C 1.448 177.962 176.600 -0.144 0.000 1.024 686 K CA 0.256 56.495 56.287 -0.080 0.000 0.899 686 K CB 0.555 33.031 32.500 -0.039 0.000 1.038 686 K HN 0.753 nan 8.250 nan 0.000 0.496 687 H N 1.431 120.392 119.070 -0.182 0.000 2.319 687 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 687 H C 1.888 177.089 175.328 -0.211 0.000 1.097 687 H CA 2.214 58.127 56.048 -0.225 0.000 1.285 687 H CB 0.276 29.988 29.762 -0.083 0.000 1.368 687 H HN 0.502 nan 8.280 nan 0.000 0.495 688 K N 0.190 120.482 120.400 -0.180 0.000 2.057 688 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 688 K C 1.934 178.406 176.600 -0.212 0.000 1.049 688 K CA 1.851 58.017 56.287 -0.202 0.000 0.931 688 K CB 0.017 32.489 32.500 -0.047 0.000 0.714 688 K HN 0.510 nan 8.250 nan 0.000 0.440 689 E N 0.352 120.448 120.200 -0.175 0.000 2.338 689 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 689 E C 1.781 178.268 176.600 -0.188 0.000 1.007 689 E CA 0.608 56.920 56.400 -0.148 0.000 0.849 689 E CB 0.131 29.763 29.700 -0.113 0.000 0.774 689 E HN 0.291 nan 8.360 nan 0.000 0.506 690 L N -0.274 120.764 121.223 -0.309 0.000 2.253 690 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 690 L C 1.866 178.619 176.870 -0.196 0.000 1.078 690 L CA 0.158 54.785 54.840 -0.355 0.000 0.805 690 L CB 0.136 41.705 42.059 -0.816 0.000 0.963 690 L HN 0.156 nan 8.230 nan 0.000 0.459 691 L N -1.271 119.808 121.223 -0.241 0.000 2.554 691 L HA 0.068 4.408 4.340 -0.000 0.000 0.226 691 L C 2.210 179.025 176.870 -0.092 0.000 1.137 691 L CA 0.904 55.667 54.840 -0.127 0.000 0.863 691 L CB -0.109 41.760 42.059 -0.316 0.000 0.985 691 L HN 0.016 nan 8.230 nan 0.000 0.451 692 S N -0.835 114.803 115.700 -0.104 0.000 2.428 692 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 692 S C 0.711 175.292 174.600 -0.032 0.000 1.014 692 S CA 0.431 58.593 58.200 -0.064 0.000 0.957 692 S CB -0.191 62.968 63.200 -0.068 0.000 0.784 692 S HN 0.368 nan 8.310 nan 0.000 0.499 693 E N 1.465 121.651 120.200 -0.024 0.000 2.223 693 E HA 0.132 4.482 4.350 -0.000 0.000 0.282 693 E C -1.814 174.799 176.600 0.021 0.000 1.046 693 E CA -1.978 54.422 56.400 -0.001 0.000 0.857 693 E CB 1.075 30.776 29.700 0.001 0.000 1.055 693 E HN 0.104 nan 8.360 nan 0.000 0.409 694 P HA -0.181 nan 4.420 nan 0.000 0.214 694 P C 0.343 177.675 177.300 0.053 0.000 1.163 694 P CA 1.450 64.570 63.100 0.034 0.000 0.883 694 P CB 0.239 31.953 31.700 0.025 0.000 0.788 695 E N -0.739 119.488 120.200 0.045 0.000 2.815 695 E HA 0.255 4.605 4.350 -0.000 0.000 0.211 695 E C -0.127 176.503 176.600 0.050 0.000 1.004 695 E CA -0.496 55.934 56.400 0.050 0.000 1.173 695 E CB -0.119 29.597 29.700 0.026 0.000 1.163 695 E HN 0.068 nan 8.360 nan 0.000 0.449 696 S N 0.048 115.791 115.700 0.071 0.000 2.645 696 S HA 0.119 4.589 4.470 -0.000 0.000 0.266 696 S C 0.966 175.640 174.600 0.124 0.000 1.258 696 S CA -0.821 57.427 58.200 0.080 0.000 0.990 696 S CB 1.356 64.605 63.200 0.081 0.000 0.967 696 S HN 0.282 nan 8.310 nan 0.000 0.556 697 L N 0.849 122.145 121.223 0.122 0.000 2.093 697 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 697 L C 2.098 179.097 176.870 0.215 0.000 1.085 697 L CA 1.718 56.649 54.840 0.150 0.000 0.755 697 L CB -1.424 40.702 42.059 0.111 0.000 0.904 697 L HN 0.898 nan 8.230 nan 0.000 0.435 698 Y N -0.494 119.857 120.300 0.085 0.000 2.242 698 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 698 Y C 2.554 178.518 175.900 0.107 0.000 1.137 698 Y CA 1.884 60.034 58.100 0.083 0.000 1.181 698 Y CB -0.146 38.330 38.460 0.027 0.000 0.989 698 Y HN 0.225 nan 8.280 nan 0.000 0.527 699 S N -0.817 115.027 115.700 0.240 0.000 2.423 699 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 699 S C 1.608 176.303 174.600 0.157 0.000 1.014 699 S CA 1.153 59.458 58.200 0.175 0.000 0.965 699 S CB -0.618 62.671 63.200 0.147 0.000 0.785 699 S HN 0.683 nan 8.310 nan 0.000 0.495 700 Y N 2.050 122.374 120.300 0.040 0.000 2.220 700 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 700 Y C 1.752 177.648 175.900 -0.008 0.000 1.129 700 Y CA 1.041 59.152 58.100 0.019 0.000 1.161 700 Y CB -0.333 38.138 38.460 0.018 0.000 0.997 700 Y HN 0.119 nan 8.280 nan 0.000 0.522 701 L N -1.287 119.906 121.223 -0.049 0.000 2.056 701 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 701 L C 2.201 178.952 176.870 -0.199 0.000 1.078 701 L CA 1.612 56.351 54.840 -0.168 0.000 0.749 701 L CB -0.767 41.237 42.059 -0.091 0.000 0.901 701 L HN 0.257 nan 8.230 nan 0.000 0.433 702 Y N 0.077 120.190 120.300 -0.312 0.000 2.242 702 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 702 Y C 2.834 178.638 175.900 -0.160 0.000 1.137 702 Y CA 1.354 59.301 58.100 -0.254 0.000 1.181 702 Y CB -0.001 38.298 38.460 -0.268 0.000 0.989 702 Y HN 0.137 nan 8.280 nan 0.000 0.527 703 Q N 0.925 120.707 119.800 -0.030 0.000 2.084 703 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 703 Q C 0.487 176.362 176.000 -0.209 0.000 0.978 703 Q CA 0.912 56.664 55.803 -0.086 0.000 0.844 703 Q CB -0.491 28.220 28.738 -0.044 0.000 0.898 703 Q HN 0.487 nan 8.270 nan 0.000 0.426 704 L N 2.038 123.081 121.223 -0.300 0.000 2.453 704 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 704 L C 0.044 176.761 176.870 -0.254 0.000 1.182 704 L CA 0.457 55.118 54.840 -0.298 0.000 0.858 704 L CB 0.264 42.096 42.059 -0.377 0.000 1.120 704 L HN 0.400 nan 8.230 nan 0.000 0.474 705 Q N 2.419 122.099 119.800 -0.200 0.000 2.453 705 Q HA -0.215 4.125 4.340 -0.000 0.000 0.330 705 Q C 0.736 176.587 176.000 -0.248 0.000 1.417 705 Q CA 0.583 56.277 55.803 -0.181 0.000 0.902 705 Q CB -1.113 27.537 28.738 -0.146 0.000 1.154 705 Q HN 0.855 nan 8.270 nan 0.000 0.395 706 S N -0.378 115.179 115.700 -0.239 0.000 2.427 706 S 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