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 1xef_1_B 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 54.012 54.000 0.021 0.000 0.868 467 D CB 0.000 40.815 40.800 0.026 0.000 0.688 468 I N 1.307 121.894 120.570 0.028 0.000 2.500 468 I HA 0.418 4.557 4.170 -0.052 0.000 0.286 468 I C -1.014 175.133 176.117 0.051 0.000 1.063 468 I CA -0.261 61.056 61.300 0.029 0.000 1.062 468 I CB 2.299 40.340 38.000 0.069 0.000 1.223 468 I HN -0.249 nan 8.210 nan 0.000 0.435 469 T N 5.363 119.903 114.554 -0.024 0.000 2.881 469 T HA 0.575 4.895 4.350 -0.052 0.000 0.290 469 T C -0.771 173.874 174.700 -0.093 0.000 1.000 469 T CA -0.505 61.605 62.100 0.018 0.000 0.978 469 T CB 1.174 70.040 68.868 -0.004 0.000 0.997 469 T HN 0.099 nan 8.240 nan 0.000 0.443 470 F N 2.316 122.265 119.950 -0.001 0.000 2.426 470 F HA 0.522 5.018 4.527 -0.051 0.000 0.348 470 F C 0.935 176.737 175.800 0.003 0.000 1.124 470 F CA -0.963 57.037 58.000 0.000 0.000 1.008 470 F CB 1.422 40.420 39.000 -0.003 0.000 1.139 470 F HN 0.137 nan 8.300 nan 0.000 0.452 471 R N 3.127 123.704 120.500 0.128 0.000 2.393 471 R HA 0.272 4.581 4.340 -0.052 0.000 0.315 471 R C -0.359 175.994 176.300 0.089 0.000 0.952 471 R CA -0.811 55.342 56.100 0.088 0.000 0.842 471 R CB 1.205 31.530 30.300 0.041 0.000 1.163 471 R HN 0.683 nan 8.270 nan 0.000 0.450 472 N N 2.033 120.782 118.700 0.083 0.000 2.708 472 N HA -0.206 4.503 4.740 -0.052 0.000 0.251 472 N C -0.302 175.259 175.510 0.085 0.000 1.017 472 N CA 0.867 53.958 53.050 0.069 0.000 0.742 472 N CB -0.676 37.839 38.487 0.048 0.000 0.943 472 N HN 0.534 nan 8.380 nan 0.000 0.539 473 I N 0.917 121.559 120.570 0.121 0.000 2.517 473 I HA 0.063 4.202 4.170 -0.052 0.000 0.285 473 I C 1.119 177.311 176.117 0.124 0.000 1.106 473 I CA 0.452 61.841 61.300 0.149 0.000 1.402 473 I CB 0.326 38.477 38.000 0.251 0.000 1.399 473 I HN -0.064 nan 8.210 nan 0.000 0.535 474 R N 6.172 126.746 120.500 0.123 0.000 2.437 474 R HA 0.487 4.796 4.340 -0.052 0.000 0.310 474 R C -1.440 174.965 176.300 0.176 0.000 0.955 474 R CA -0.670 55.498 56.100 0.113 0.000 0.851 474 R CB 2.255 32.593 30.300 0.064 0.000 1.161 474 R HN 0.409 nan 8.270 nan 0.000 0.446 475 F N 3.901 123.838 119.950 -0.020 0.000 2.578 475 F HA 0.505 5.001 4.527 -0.052 0.000 0.311 475 F C -0.940 174.798 175.800 -0.103 0.000 1.094 475 F CA -0.774 57.185 58.000 -0.068 0.000 0.923 475 F CB 1.326 40.268 39.000 -0.097 0.000 1.230 475 F HN 0.480 nan 8.300 nan 0.000 0.450 476 R N 3.578 123.387 120.500 -1.152 0.000 2.808 476 R HA 0.418 4.727 4.340 -0.052 0.000 0.272 476 R C -0.936 174.492 176.300 -1.454 0.000 0.995 476 R CA -0.687 54.824 56.100 -0.981 0.000 0.917 476 R CB 1.191 31.256 30.300 -0.391 0.000 1.217 476 R HN 0.689 nan 8.270 nan 0.000 0.471 477 Y N 0.708 120.577 120.300 -0.719 0.000 2.243 477 Y HA 0.153 4.672 4.550 -0.051 0.000 0.293 477 Y C 0.330 176.099 175.900 -0.218 0.000 1.124 477 Y CA 1.213 59.044 58.100 -0.448 0.000 1.159 477 Y CB 0.343 38.653 38.460 -0.249 0.000 1.008 477 Y HN 0.357 nan 8.280 nan 0.000 0.527 478 K N -0.623 119.762 120.400 -0.026 0.000 2.340 478 K HA 0.252 4.541 4.320 -0.052 0.000 0.244 478 K C -2.004 174.565 176.600 -0.051 0.000 0.973 478 K CA -2.063 54.219 56.287 -0.008 0.000 0.828 478 K CB 1.281 33.795 32.500 0.024 0.000 1.226 478 K HN -0.327 nan 8.250 nan 0.000 0.437 479 P HA -0.174 nan 4.420 nan 0.000 0.223 479 P C -0.034 177.252 177.300 -0.024 0.000 1.144 479 P CA 1.341 64.424 63.100 -0.028 0.000 0.783 479 P CB 0.413 32.109 31.700 -0.008 0.000 0.771 480 D N -0.618 119.773 120.400 -0.015 0.000 2.240 480 D HA -0.017 4.593 4.640 -0.052 0.000 0.206 480 D C 0.824 177.114 176.300 -0.017 0.000 0.963 480 D CA 0.343 54.337 54.000 -0.011 0.000 0.863 480 D CB -0.185 40.614 40.800 -0.003 0.000 0.973 480 D HN 0.008 nan 8.370 nan 0.000 0.501 481 S N 0.395 116.082 115.700 -0.022 0.000 2.568 481 S HA 0.201 4.640 4.470 -0.052 0.000 0.282 481 S C -2.396 172.183 174.600 -0.034 0.000 1.338 481 S CA -1.202 56.986 58.200 -0.020 0.000 1.045 481 S CB 0.738 63.934 63.200 -0.007 0.000 0.873 481 S HN -0.118 nan 8.310 nan 0.000 0.516 482 P HA 0.162 nan 4.420 nan 0.000 0.272 482 P C -0.957 176.324 177.300 -0.031 0.000 1.240 482 P CA -0.618 62.472 63.100 -0.018 0.000 0.791 482 P CB 0.269 31.969 31.700 -0.000 0.000 0.978 483 V N 3.374 123.271 119.914 -0.028 0.000 2.485 483 V HA -0.061 4.028 4.120 -0.052 0.000 0.287 483 V C 1.586 177.684 176.094 0.008 0.000 1.022 483 V CA 0.628 62.910 62.300 -0.031 0.000 1.067 483 V CB -0.398 31.417 31.823 -0.013 0.000 0.967 483 V HN 0.436 nan 8.190 nan 0.000 0.479 484 I N 4.915 125.497 120.570 0.020 0.000 2.405 484 I HA 0.135 4.274 4.170 -0.052 0.000 0.236 484 I C 0.778 176.956 176.117 0.101 0.000 1.071 484 I CA 1.070 62.430 61.300 0.099 0.000 1.398 484 I CB -0.324 37.795 38.000 0.198 0.000 1.162 484 I HN 0.368 nan 8.210 nan 0.000 0.432 485 L N 1.894 123.199 121.223 0.135 0.000 2.289 485 L HA 0.360 4.669 4.340 -0.052 0.000 0.285 485 L C -0.592 176.326 176.870 0.079 0.000 1.049 485 L CA -0.296 54.603 54.840 0.099 0.000 0.804 485 L CB 1.188 43.312 42.059 0.107 0.000 1.195 485 L HN 0.117 nan 8.230 nan 0.000 0.428 486 D N 3.529 123.958 120.400 0.048 0.000 2.629 486 D HA 0.129 4.738 4.640 -0.052 0.000 0.250 486 D C 0.067 176.387 176.300 0.033 0.000 1.126 486 D CA -0.341 53.683 54.000 0.040 0.000 0.852 486 D CB 1.222 42.039 40.800 0.027 0.000 1.335 486 D HN 0.530 nan 8.370 nan 0.000 0.518 487 N N 2.583 121.308 118.700 0.041 0.000 2.699 487 N HA -0.239 4.471 4.740 -0.052 0.000 0.256 487 N C -0.190 175.339 175.510 0.032 0.000 0.993 487 N CA 0.263 53.336 53.050 0.038 0.000 0.759 487 N CB -0.882 37.621 38.487 0.027 0.000 0.906 487 N HN 0.487 nan 8.380 nan 0.000 0.541 488 I N -0.571 120.022 120.570 0.038 0.000 2.342 488 I HA 0.344 4.483 4.170 -0.052 0.000 0.291 488 I C -0.482 175.666 176.117 0.052 0.000 1.010 488 I CA -0.356 60.950 61.300 0.010 0.000 1.308 488 I CB 1.111 39.074 38.000 -0.062 0.000 1.400 488 I HN -0.007 nan 8.210 nan 0.000 0.488 489 N N 7.192 125.913 118.700 0.034 0.000 2.399 489 N HA 0.604 5.313 4.740 -0.052 0.000 0.284 489 N C -1.717 173.824 175.510 0.051 0.000 1.025 489 N CA -0.434 52.658 53.050 0.069 0.000 0.885 489 N CB 2.340 40.856 38.487 0.050 0.000 1.339 489 N HN 0.606 nan 8.380 nan 0.000 0.487 490 L N 1.082 122.372 121.223 0.112 0.000 2.526 490 L HA 0.488 4.798 4.340 -0.052 0.000 0.263 490 L C -1.186 175.775 176.870 0.152 0.000 0.943 490 L CA -0.205 54.689 54.840 0.090 0.000 0.859 490 L CB 2.133 44.190 42.059 -0.004 0.000 1.313 490 L HN 0.333 nan 8.230 nan 0.000 0.406 491 S N 5.346 121.100 115.700 0.089 0.000 2.561 491 S HA 0.755 5.194 4.470 -0.052 0.000 0.303 491 S C -0.802 173.834 174.600 0.059 0.000 1.110 491 S CA -0.298 57.950 58.200 0.079 0.000 1.034 491 S CB 1.165 64.394 63.200 0.047 0.000 1.010 491 S HN 0.472 nan 8.310 nan 0.000 0.482 492 I N 3.912 124.522 120.570 0.066 0.000 2.411 492 I HA 0.316 4.455 4.170 -0.052 0.000 0.284 492 I C 0.102 176.237 176.117 0.030 0.000 1.012 492 I CA -0.768 60.558 61.300 0.044 0.000 1.119 492 I CB 1.499 39.532 38.000 0.056 0.000 1.261 492 I HN 0.515 nan 8.210 nan 0.000 0.448 493 K N 5.216 125.627 120.400 0.018 0.000 2.168 493 K HA 0.291 4.580 4.320 -0.052 0.000 0.258 493 K C -0.023 176.582 176.600 0.008 0.000 1.010 493 K CA -0.657 55.637 56.287 0.012 0.000 0.929 493 K CB 0.893 33.397 32.500 0.007 0.000 0.998 493 K HN 0.498 nan 8.250 nan 0.000 0.479 494 Q N 0.821 120.626 119.800 0.008 0.000 2.286 494 Q HA 0.161 4.470 4.340 -0.052 0.000 0.290 494 Q C 0.706 176.706 176.000 -0.001 0.000 1.049 494 Q CA 1.576 57.382 55.803 0.005 0.000 0.923 494 Q CB 0.303 29.046 28.738 0.009 0.000 1.183 494 Q HN 0.954 nan 8.270 nan 0.000 0.383 495 G N 2.369 111.164 108.800 -0.007 0.000 2.217 495 G HA2 -0.249 3.681 3.960 -0.052 0.000 0.246 495 G HA3 -0.249 3.681 3.960 -0.052 0.000 0.246 495 G C -0.137 174.755 174.900 -0.013 0.000 0.990 495 G CA 0.138 45.232 45.100 -0.010 0.000 0.627 495 G HN 0.648 nan 8.290 nan 0.000 0.522 496 E N -0.218 119.975 120.200 -0.012 0.000 2.349 496 E HA 0.490 4.809 4.350 -0.052 0.000 0.262 496 E C -0.258 176.328 176.600 -0.024 0.000 1.088 496 E CA -0.368 56.025 56.400 -0.012 0.000 0.899 496 E CB 1.940 31.636 29.700 -0.006 0.000 1.044 496 E HN 0.113 nan 8.360 nan 0.000 0.420 497 V N 4.138 124.039 119.914 -0.022 0.000 2.357 497 V HA 0.249 4.338 4.120 -0.052 0.000 0.284 497 V C -0.320 175.763 176.094 -0.018 0.000 1.018 497 V CA -0.626 61.655 62.300 -0.032 0.000 0.841 497 V CB 0.923 32.728 31.823 -0.029 0.000 0.991 497 V HN 0.442 nan 8.190 nan 0.000 0.437 498 I N 4.191 124.750 120.570 -0.019 0.000 2.406 498 I HA 0.541 4.680 4.170 -0.052 0.000 0.290 498 I C 0.744 176.866 176.117 0.008 0.000 0.999 498 I CA -0.205 61.092 61.300 -0.005 0.000 1.124 498 I CB 1.547 39.545 38.000 -0.005 0.000 1.289 498 I HN 0.650 nan 8.210 nan 0.000 0.441 499 G N 6.767 115.582 108.800 0.025 0.000 2.356 499 G HA2 0.704 4.633 3.960 -0.052 0.000 0.298 499 G HA3 0.704 4.633 3.960 -0.052 0.000 0.298 499 G C -0.557 174.372 174.900 0.049 0.000 1.145 499 G CA -0.406 44.726 45.100 0.054 0.000 0.850 499 G HN 0.515 nan 8.290 nan 0.000 0.487 500 I N 2.124 122.731 120.570 0.061 0.000 2.418 500 I HA 0.401 4.540 4.170 -0.052 0.000 0.287 500 I C -0.024 176.141 176.117 0.081 0.000 1.008 500 I CA -0.974 60.358 61.300 0.053 0.000 1.104 500 I CB 1.904 39.923 38.000 0.032 0.000 1.264 500 I HN 0.381 nan 8.210 nan 0.000 0.438 501 V N 2.493 122.463 119.914 0.094 0.000 3.074 501 V HA 1.128 5.217 4.120 -0.052 0.000 0.314 501 V C -0.094 176.056 176.094 0.092 0.000 1.117 501 V CA -0.519 61.847 62.300 0.110 0.000 1.014 501 V CB 1.675 33.596 31.823 0.164 0.000 1.057 501 V HN 0.986 nan 8.190 nan 0.000 0.438 502 G N 1.067 109.917 108.800 0.084 0.000 2.339 502 G HA2 0.317 4.246 3.960 -0.052 0.000 0.302 502 G HA3 0.317 4.246 3.960 -0.052 0.000 0.302 502 G C -1.193 173.745 174.900 0.064 0.000 1.425 502 G CA -1.174 43.971 45.100 0.074 0.000 0.899 502 G HN 0.921 nan 8.290 nan 0.000 0.619 503 R N 0.076 120.613 120.500 0.062 0.000 2.734 503 R HA 0.378 4.687 4.340 -0.052 0.000 0.266 503 R C 1.083 177.411 176.300 0.047 0.000 1.044 503 R CA 0.365 56.498 56.100 0.055 0.000 1.128 503 R CB 0.599 30.932 30.300 0.054 0.000 1.010 503 R HN 0.577 nan 8.270 nan 0.000 0.461 504 S N 0.894 116.618 115.700 0.041 0.000 2.596 504 S HA 0.136 4.575 4.470 -0.052 0.000 0.298 504 S C 1.144 175.766 174.600 0.037 0.000 1.255 504 S CA 0.974 59.197 58.200 0.037 0.000 1.083 504 S CB -0.069 63.148 63.200 0.029 0.000 0.837 504 S HN 0.834 nan 8.310 nan 0.000 0.499 505 G N 3.122 111.946 108.800 0.041 0.000 2.141 505 G HA2 -0.280 3.649 3.960 -0.052 0.000 0.231 505 G HA3 -0.280 3.649 3.960 -0.052 0.000 0.231 505 G C 0.799 175.729 174.900 0.050 0.000 0.984 505 G CA 0.696 45.822 45.100 0.044 0.000 0.660 505 G HN 1.514 nan 8.290 nan 0.000 0.525 506 S N -0.725 115.005 115.700 0.050 0.000 2.496 506 S HA 0.430 4.869 4.470 -0.052 0.000 0.224 506 S C 1.973 176.604 174.600 0.051 0.000 0.996 506 S CA 1.353 59.581 58.200 0.047 0.000 0.927 506 S CB 0.402 63.628 63.200 0.044 0.000 0.774 506 S HN 2.318 nan 8.310 nan 0.000 0.524 507 G N 1.058 109.896 108.800 0.063 0.000 2.151 507 G HA2 -0.166 3.763 3.960 -0.052 0.000 0.140 507 G HA3 -0.166 3.763 3.960 -0.052 0.000 0.140 507 G C 0.588 175.518 174.900 0.050 0.000 1.020 507 G CA 0.107 45.250 45.100 0.071 0.000 0.688 507 G HN 0.442 nan 8.290 nan 0.000 0.500 508 K N 0.531 120.962 120.400 0.052 0.000 2.001 508 K HA 0.020 4.309 4.320 -0.052 0.000 0.208 508 K C 2.587 179.223 176.600 0.060 0.000 1.048 508 K CA 1.629 57.942 56.287 0.043 0.000 0.932 508 K CB -0.262 32.269 32.500 0.053 0.000 0.715 508 K HN 0.244 nan 8.250 nan 0.000 0.437 509 S N 0.690 116.443 115.700 0.088 0.000 2.368 509 S HA -0.120 4.320 4.470 -0.052 0.000 0.225 509 S C 2.045 176.729 174.600 0.140 0.000 1.030 509 S CA 1.669 59.940 58.200 0.118 0.000 0.999 509 S CB -0.375 62.904 63.200 0.130 0.000 0.844 509 S HN 0.339 nan 8.310 nan 0.000 0.459 510 T N 2.622 117.263 114.554 0.145 0.000 2.720 510 T HA -0.077 4.243 4.350 -0.052 0.000 0.268 510 T C 1.758 176.462 174.700 0.006 0.000 1.037 510 T CA 1.093 63.268 62.100 0.125 0.000 1.144 510 T CB -0.479 68.487 68.868 0.165 0.000 0.864 510 T HN 0.152 nan 8.240 nan 0.000 0.444 511 L N 1.437 122.656 121.223 -0.007 0.000 2.042 511 L HA -0.148 4.161 4.340 -0.052 0.000 0.210 511 L C 2.761 179.654 176.870 0.038 0.000 1.076 511 L CA 2.062 56.862 54.840 -0.066 0.000 0.749 511 L CB -0.880 41.086 42.059 -0.156 0.000 0.893 511 L HN 0.455 nan 8.230 nan 0.000 0.432 512 T N -4.534 110.056 114.554 0.059 0.000 3.023 512 T HA -0.119 4.200 4.350 -0.052 0.000 0.266 512 T C 1.847 176.587 174.700 0.067 0.000 1.093 512 T CA 0.802 62.951 62.100 0.083 0.000 1.129 512 T CB -0.295 68.623 68.868 0.083 0.000 0.899 512 T HN 0.287 nan 8.240 nan 0.000 0.491 513 K N 0.825 121.287 120.400 0.102 0.000 2.148 513 K HA 0.188 4.477 4.320 -0.052 0.000 0.204 513 K C 2.029 178.626 176.600 -0.006 0.000 1.050 513 K CA 0.815 57.188 56.287 0.144 0.000 0.942 513 K CB -0.283 32.444 32.500 0.378 0.000 0.724 513 K HN 0.363 nan 8.250 nan 0.000 0.446 514 L N 0.556 121.764 121.223 -0.024 0.000 2.313 514 L HA -0.045 4.265 4.340 -0.052 0.000 0.214 514 L C 1.927 178.754 176.870 -0.072 0.000 1.119 514 L CA 0.640 55.444 54.840 -0.060 0.000 0.809 514 L CB -0.222 41.834 42.059 -0.004 0.000 0.933 514 L HN 0.151 nan 8.230 nan 0.000 0.449 515 I N -0.547 120.010 120.570 -0.022 0.000 3.111 515 I HA -0.184 3.955 4.170 -0.052 0.000 0.272 515 I C 1.840 177.859 176.117 -0.163 0.000 1.268 515 I CA 0.939 62.198 61.300 -0.069 0.000 1.467 515 I CB -0.005 38.014 38.000 0.031 0.000 1.087 515 I HN 0.350 nan 8.210 nan 0.000 0.467 516 Q N 0.063 119.692 119.800 -0.285 0.000 2.247 516 Q HA 0.197 4.506 4.340 -0.052 0.000 0.211 516 Q C 0.273 176.008 176.000 -0.442 0.000 0.861 516 Q CA -0.246 55.269 55.803 -0.480 0.000 0.949 516 Q CB 0.664 28.820 28.738 -0.970 0.000 1.115 516 Q HN 0.177 nan 8.270 nan 0.000 0.507 517 R N 0.218 120.558 120.500 -0.267 0.000 3.264 517 R HA -0.205 4.104 4.340 -0.052 0.000 0.251 517 R C -0.375 175.882 176.300 -0.072 0.000 0.971 517 R CA -0.079 55.947 56.100 -0.124 0.000 0.658 517 R CB -1.265 29.000 30.300 -0.059 0.000 1.095 517 R HN 0.185 nan 8.270 nan 0.000 0.443 518 F N -0.816 119.080 119.950 -0.090 0.000 2.325 518 F HA 0.066 4.560 4.527 -0.054 0.000 0.299 518 F C 0.771 176.239 175.800 -0.553 0.000 1.090 518 F CA 0.956 58.774 58.000 -0.304 0.000 1.392 518 F CB -0.023 38.799 39.000 -0.297 0.000 1.053 518 F HN 0.136 nan 8.300 nan 0.000 0.521 519 Y N -1.356 119.061 120.300 0.194 0.000 2.581 519 Y HA 0.508 5.026 4.550 -0.053 0.000 0.345 519 Y C -0.370 175.582 175.900 0.086 0.000 1.036 519 Y CA -2.357 55.851 58.100 0.180 0.000 1.042 519 Y CB 1.535 40.137 38.460 0.237 0.000 1.289 519 Y HN -0.211 nan 8.280 nan 0.000 0.471 520 I N 0.530 121.329 120.570 0.382 0.000 2.509 520 I HA 0.764 4.903 4.170 -0.052 0.000 0.293 520 I C -2.826 173.509 176.117 0.363 0.000 1.020 520 I CA -2.409 59.039 61.300 0.248 0.000 1.088 520 I CB 1.620 39.715 38.000 0.159 0.000 1.267 520 I HN 0.230 nan 8.210 nan 0.000 0.430 521 P HA 0.158 nan 4.420 nan 0.000 0.274 521 P C -0.311 177.095 177.300 0.176 0.000 1.260 521 P CA -0.091 63.195 63.100 0.311 0.000 0.793 521 P CB 0.711 32.527 31.700 0.193 0.000 1.048 522 E N -0.758 119.515 120.200 0.122 0.000 2.372 522 E HA 0.082 4.401 4.350 -0.052 0.000 0.201 522 E C 0.391 177.024 176.600 0.055 0.000 0.938 522 E CA -0.124 56.313 56.400 0.062 0.000 0.944 522 E CB 0.415 30.128 29.700 0.020 0.000 0.937 522 E HN 0.377 nan 8.360 nan 0.000 0.495 523 N N -0.099 118.642 118.700 0.068 0.000 2.284 523 N HA 0.419 5.128 4.740 -0.052 0.000 0.289 523 N C -0.620 174.932 175.510 0.069 0.000 1.179 523 N CA 0.269 53.353 53.050 0.057 0.000 0.774 523 N CB 2.131 40.645 38.487 0.045 0.000 1.548 523 N HN 0.244 nan 8.380 nan 0.000 0.473 524 G N 1.272 110.104 108.800 0.054 0.000 2.712 524 G HA2 -0.142 3.787 3.960 -0.052 0.000 0.683 524 G HA3 -0.142 3.787 3.960 -0.052 0.000 0.683 524 G C -1.686 173.236 174.900 0.037 0.000 1.320 524 G CA -0.686 44.446 45.100 0.054 0.000 0.847 524 G HN 0.618 nan 8.290 nan 0.000 0.553 525 Q N -1.743 118.067 119.800 0.017 0.000 2.397 525 Q HA 0.718 5.027 4.340 -0.052 0.000 0.275 525 Q C -0.392 175.544 176.000 -0.107 0.000 1.090 525 Q CA -0.820 54.966 55.803 -0.029 0.000 0.809 525 Q CB 2.625 31.347 28.738 -0.027 0.000 1.362 525 Q HN 0.902 nan 8.270 nan 0.000 0.431 526 V N 2.482 122.290 119.914 -0.176 0.000 2.417 526 V HA 0.569 4.659 4.120 -0.052 0.000 0.291 526 V C -0.978 174.984 176.094 -0.220 0.000 1.024 526 V CA -0.656 61.426 62.300 -0.363 0.000 0.861 526 V CB 1.047 32.589 31.823 -0.470 0.000 0.985 526 V HN 0.551 nan 8.190 nan 0.000 0.436 527 L N 6.019 127.115 121.223 -0.212 0.000 2.365 527 L HA 0.650 4.959 4.340 -0.052 0.000 0.273 527 L C -0.586 176.250 176.870 -0.057 0.000 1.000 527 L CA -0.123 54.661 54.840 -0.093 0.000 0.819 527 L CB 2.021 44.037 42.059 -0.072 0.000 1.284 527 L HN 0.469 nan 8.230 nan 0.000 0.418 528 I N 2.704 123.306 120.570 0.054 0.000 2.410 528 I HA 0.296 4.435 4.170 -0.052 0.000 0.286 528 I C -0.038 176.209 176.117 0.216 0.000 1.009 528 I CA -0.294 61.083 61.300 0.128 0.000 1.111 528 I CB 1.481 39.590 38.000 0.183 0.000 1.262 528 I HN 0.682 nan 8.210 nan 0.000 0.443 529 D N 5.110 125.576 120.400 0.111 0.000 2.911 529 D HA -0.198 4.411 4.640 -0.052 0.000 0.227 529 D C 1.046 177.243 176.300 -0.171 0.000 1.164 529 D CA 1.602 55.639 54.000 0.061 0.000 0.782 529 D CB -0.473 40.466 40.800 0.232 0.000 1.094 529 D HN 1.152 nan 8.370 nan 0.000 0.425 530 G N -0.602 108.099 108.800 -0.165 0.000 2.175 530 G HA2 -0.312 3.617 3.960 -0.052 0.000 0.244 530 G HA3 -0.312 3.617 3.960 -0.052 0.000 0.244 530 G C 0.005 174.708 174.900 -0.329 0.000 0.982 530 G CA 0.452 45.398 45.100 -0.258 0.000 0.641 530 G HN 0.649 nan 8.290 nan 0.000 0.527 531 H N 1.026 120.074 119.070 -0.036 0.000 2.594 531 H HA 0.479 5.004 4.556 -0.052 0.000 0.304 531 H C -0.216 175.075 175.328 -0.061 0.000 1.068 531 H CA -0.554 55.444 56.048 -0.084 0.000 1.308 531 H CB 1.288 30.941 29.762 -0.181 0.000 1.409 531 H HN 0.144 nan 8.280 nan 0.000 0.460 532 D N 3.394 123.811 120.400 0.029 0.000 2.417 532 D HA -0.052 4.557 4.640 -0.052 0.000 0.250 532 D C 1.036 177.339 176.300 0.005 0.000 1.166 532 D CA 0.162 54.160 54.000 -0.003 0.000 0.881 532 D CB 1.052 41.842 40.800 -0.017 0.000 1.164 532 D HN 0.606 nan 8.370 nan 0.000 0.467 533 L N 3.280 124.500 121.223 -0.004 0.000 2.456 533 L HA -0.114 4.195 4.340 -0.052 0.000 0.224 533 L C 2.268 179.139 176.870 0.002 0.000 1.148 533 L CA 0.562 55.408 54.840 0.009 0.000 0.825 533 L CB -0.294 41.757 42.059 -0.014 0.000 0.937 533 L HN 0.428 nan 8.230 nan 0.000 0.450 534 A N -0.285 122.532 122.820 -0.005 0.000 2.168 534 A HA -0.009 4.280 4.320 -0.052 0.000 0.215 534 A C 1.927 179.507 177.584 -0.008 0.000 1.152 534 A CA 0.914 52.950 52.037 -0.000 0.000 0.716 534 A CB -0.136 18.865 19.000 0.002 0.000 0.794 534 A HN 0.444 nan 8.150 nan 0.000 0.465 535 L N -1.460 119.751 121.223 -0.021 0.000 2.858 535 L HA 0.298 4.607 4.340 -0.052 0.000 0.251 535 L C 0.948 177.771 176.870 -0.079 0.000 1.149 535 L CA -0.087 54.727 54.840 -0.042 0.000 0.955 535 L CB -0.002 42.030 42.059 -0.045 0.000 1.289 535 L HN 0.329 nan 8.230 nan 0.000 0.542 536 A N 0.357 123.141 122.820 -0.060 0.000 2.371 536 A HA 0.147 4.436 4.320 -0.052 0.000 0.257 536 A C -0.210 177.359 177.584 -0.025 0.000 1.089 536 A CA -0.208 51.777 52.037 -0.087 0.000 0.794 536 A CB 0.298 19.329 19.000 0.052 0.000 1.029 536 A HN 0.136 nan 8.150 nan 0.000 0.488 537 D N 2.358 122.731 120.400 -0.044 0.000 2.371 537 D HA 0.203 4.812 4.640 -0.052 0.000 0.256 537 D C -1.608 174.784 176.300 0.154 0.000 1.193 537 D CA -1.685 52.341 54.000 0.042 0.000 0.881 537 D CB 1.120 41.933 40.800 0.022 0.000 1.143 537 D HN 0.125 nan 8.370 nan 0.000 0.473 538 P HA -0.092 nan 4.420 nan 0.000 0.218 538 P C 0.613 177.968 177.300 0.091 0.000 1.148 538 P CA 1.159 64.313 63.100 0.089 0.000 0.822 538 P CB 0.233 31.968 31.700 0.059 0.000 0.784 539 N N -1.893 116.866 118.700 0.098 0.000 2.142 539 N HA -0.175 4.534 4.740 -0.052 0.000 0.186 539 N C 1.624 177.199 175.510 0.107 0.000 1.023 539 N CA 0.688 53.789 53.050 0.085 0.000 0.852 539 N CB -0.588 37.944 38.487 0.076 0.000 0.998 539 N HN 0.183 nan 8.380 nan 0.000 0.424 540 W N 1.814 123.090 121.300 -0.040 0.000 2.355 540 W HA -0.096 4.534 4.660 -0.049 0.000 0.309 540 W C 1.957 178.445 176.519 -0.051 0.000 1.206 540 W CA 0.784 58.099 57.345 -0.052 0.000 1.284 540 W CB -0.498 28.915 29.460 -0.078 0.000 1.145 540 W HN 0.019 nan 8.180 nan 0.000 0.502 541 L N 1.507 122.769 121.223 0.064 0.000 2.083 541 L HA -0.093 4.217 4.340 -0.052 0.000 0.209 541 L C 2.516 179.246 176.870 -0.234 0.000 1.083 541 L CA 1.952 56.686 54.840 -0.177 0.000 0.752 541 L CB -0.882 41.213 42.059 0.060 0.000 0.899 541 L HN -0.040 nan 8.230 nan 0.000 0.433 542 R N -0.930 119.497 120.500 -0.122 0.000 2.096 542 R HA -0.115 4.194 4.340 -0.052 0.000 0.235 542 R C 2.307 178.528 176.300 -0.131 0.000 1.127 542 R CA 1.488 57.531 56.100 -0.096 0.000 0.968 542 R CB -0.250 30.035 30.300 -0.025 0.000 0.861 542 R HN 0.339 nan 8.270 nan 0.000 0.440 543 R N 0.008 120.404 120.500 -0.173 0.000 2.148 543 R HA -0.060 4.249 4.340 -0.052 0.000 0.223 543 R C 2.214 178.350 176.300 -0.274 0.000 1.088 543 R CA 0.848 56.835 56.100 -0.188 0.000 0.985 543 R CB 0.085 30.280 30.300 -0.174 0.000 0.880 543 R HN 0.182 nan 8.270 nan 0.000 0.451 544 Q N -0.217 119.323 119.800 -0.432 0.000 2.163 544 Q HA 0.050 4.359 4.340 -0.052 0.000 0.198 544 Q C 0.194 176.025 176.000 -0.281 0.000 0.954 544 Q CA 0.832 56.348 55.803 -0.478 0.000 0.851 544 Q CB 0.516 28.747 28.738 -0.844 0.000 0.928 544 Q HN 0.089 nan 8.270 nan 0.000 0.459 545 V N 0.722 120.498 119.914 -0.229 0.000 2.357 545 V HA 0.633 4.722 4.120 -0.052 0.000 0.284 545 V C 0.060 176.101 176.094 -0.088 0.000 1.018 545 V CA -0.744 61.469 62.300 -0.146 0.000 0.841 545 V CB 1.311 33.043 31.823 -0.153 0.000 0.991 545 V HN 0.146 nan 8.190 nan 0.000 0.437 546 G N 3.470 112.243 108.800 -0.046 0.000 2.417 546 G HA2 0.634 4.563 3.960 -0.052 0.000 0.320 546 G HA3 0.634 4.563 3.960 -0.052 0.000 0.320 546 G C -1.088 173.845 174.900 0.055 0.000 1.204 546 G CA -0.477 44.627 45.100 0.007 0.000 0.923 546 G HN 0.533 nan 8.290 nan 0.000 0.466 547 V N 2.505 122.469 119.914 0.083 0.000 2.495 547 V HA 0.437 4.526 4.120 -0.052 0.000 0.298 547 V C -0.159 176.014 176.094 0.132 0.000 1.031 547 V CA -0.749 61.626 62.300 0.125 0.000 0.871 547 V CB 1.739 33.637 31.823 0.125 0.000 0.988 547 V HN 0.552 nan 8.190 nan 0.000 0.432 548 V N 6.428 126.442 119.914 0.168 0.000 2.370 548 V HA 0.476 4.565 4.120 -0.052 0.000 0.283 548 V C 0.108 176.230 176.094 0.047 0.000 1.023 548 V CA -0.354 61.987 62.300 0.068 0.000 0.857 548 V CB 1.221 33.008 31.823 -0.059 0.000 0.985 548 V HN 0.639 nan 8.190 nan 0.000 0.443 549 L N 2.587 123.828 121.223 0.030 0.000 2.569 549 L HA 0.383 4.692 4.340 -0.052 0.000 0.247 549 L C 1.728 178.593 176.870 -0.009 0.000 1.135 549 L CA -0.359 54.500 54.840 0.032 0.000 0.812 549 L CB 0.586 42.673 42.059 0.047 0.000 1.431 549 L HN 0.618 nan 8.230 nan 0.000 0.499 550 Q N -0.120 119.681 119.800 0.002 0.000 2.030 550 Q HA -0.182 4.127 4.340 -0.052 0.000 0.204 550 Q C -0.142 175.845 176.000 -0.022 0.000 0.986 550 Q CA 1.611 57.406 55.803 -0.014 0.000 0.843 550 Q CB 0.211 28.950 28.738 0.001 0.000 0.904 550 Q HN 0.578 nan 8.270 nan 0.000 0.420 551 D N -0.252 120.142 120.400 -0.010 0.000 2.192 551 D HA 0.290 4.899 4.640 -0.052 0.000 0.246 551 D C -1.523 174.773 176.300 -0.006 0.000 1.042 551 D CA -0.382 53.611 54.000 -0.012 0.000 0.847 551 D CB 0.942 41.737 40.800 -0.008 0.000 1.186 551 D HN 0.100 nan 8.370 nan 0.000 0.461 552 N N 1.389 120.083 118.700 -0.009 0.000 2.260 552 N HA 0.409 5.118 4.740 -0.052 0.000 0.293 552 N C -1.299 174.211 175.510 0.001 0.000 1.058 552 N CA -0.949 52.100 53.050 -0.001 0.000 0.824 552 N CB 2.199 40.684 38.487 -0.003 0.000 1.551 552 N HN 0.207 nan 8.380 nan 0.000 0.475 553 V N 0.337 120.254 119.914 0.006 0.000 2.465 553 V HA 0.552 4.641 4.120 -0.052 0.000 0.279 553 V C -0.095 176.006 176.094 0.013 0.000 1.045 553 V CA -0.617 61.687 62.300 0.007 0.000 0.938 553 V CB 0.386 32.212 31.823 0.006 0.000 0.986 553 V HN 0.458 nan 8.190 nan 0.000 0.467 554 L N 4.672 125.904 121.223 0.014 0.000 2.360 554 L HA 0.564 4.873 4.340 -0.052 0.000 0.271 554 L C -0.003 176.878 176.870 0.018 0.000 1.057 554 L CA -0.697 54.155 54.840 0.020 0.000 0.803 554 L CB 1.666 43.741 42.059 0.026 0.000 1.207 554 L HN 0.533 nan 8.230 nan 0.000 0.445 555 L N 1.448 122.684 121.223 0.021 0.000 2.375 555 L HA 0.196 4.505 4.340 -0.052 0.000 0.271 555 L C 0.545 177.426 176.870 0.019 0.000 1.107 555 L CA -0.396 54.455 54.840 0.018 0.000 0.806 555 L CB 0.555 42.625 42.059 0.019 0.000 1.146 555 L HN 0.523 nan 8.230 nan 0.000 0.447 556 N N 3.384 122.093 118.700 0.015 0.000 2.892 556 N HA 0.077 4.786 4.740 -0.052 0.000 0.300 556 N C -0.614 174.906 175.510 0.016 0.000 1.211 556 N CA 0.036 53.094 53.050 0.014 0.000 1.158 556 N CB -0.314 38.179 38.487 0.011 0.000 1.455 556 N HN 0.590 nan 8.380 nan 0.000 0.524 557 R N -1.177 119.336 120.500 0.021 0.000 2.902 557 R HA 0.444 4.753 4.340 -0.052 0.000 0.264 557 R C -0.619 175.698 176.300 0.029 0.000 1.059 557 R CA -0.913 55.201 56.100 0.023 0.000 0.935 557 R CB -0.245 30.069 30.300 0.023 0.000 1.325 557 R HN 0.161 nan 8.270 nan 0.000 0.438 558 S N -0.332 115.388 115.700 0.034 0.000 2.584 558 S HA 0.143 4.582 4.470 -0.052 0.000 0.270 558 S C 1.403 176.037 174.600 0.057 0.000 1.346 558 S CA -0.649 57.578 58.200 0.044 0.000 1.018 558 S CB 0.280 63.511 63.200 0.051 0.000 0.899 558 S HN 0.549 nan 8.310 nan 0.000 0.542 559 I N 1.355 121.963 120.570 0.064 0.000 2.163 559 I HA -0.166 3.973 4.170 -0.052 0.000 0.243 559 I C 2.367 178.567 176.117 0.137 0.000 1.085 559 I CA 1.512 62.860 61.300 0.080 0.000 1.347 559 I CB -0.327 37.683 38.000 0.017 0.000 1.044 559 I HN 0.738 nan 8.210 nan 0.000 0.408 560 I N 0.678 121.356 120.570 0.179 0.000 2.286 560 I HA -0.313 3.826 4.170 -0.052 0.000 0.248 560 I C 1.784 177.944 176.117 0.072 0.000 1.115 560 I CA 1.686 63.071 61.300 0.142 0.000 1.392 560 I CB -0.157 37.902 38.000 0.099 0.000 1.065 560 I HN 0.212 nan 8.210 nan 0.000 0.418 561 D N 0.511 120.948 120.400 0.061 0.000 2.178 561 D HA -0.151 4.458 4.640 -0.052 0.000 0.202 561 D C 1.858 178.183 176.300 0.042 0.000 0.974 561 D CA 1.125 55.150 54.000 0.041 0.000 0.841 561 D CB -0.271 40.550 40.800 0.035 0.000 0.953 561 D HN 0.413 nan 8.370 nan 0.000 0.478 562 N N -0.399 118.332 118.700 0.052 0.000 2.171 562 N HA 0.016 4.725 4.740 -0.052 0.000 0.184 562 N C 1.780 177.321 175.510 0.051 0.000 1.021 562 N CA 0.540 53.619 53.050 0.049 0.000 0.854 562 N CB 0.178 38.696 38.487 0.052 0.000 0.994 562 N HN 0.109 nan 8.380 nan 0.000 0.426 563 I N -0.464 120.145 120.570 0.065 0.000 2.353 563 I HA -0.140 3.999 4.170 -0.052 0.000 0.248 563 I C 1.602 177.744 176.117 0.041 0.000 1.119 563 I CA 0.812 62.148 61.300 0.061 0.000 1.417 563 I CB -0.080 37.972 38.000 0.085 0.000 1.078 563 I HN 0.050 nan 8.210 nan 0.000 0.421 564 S N 0.752 116.472 115.700 0.034 0.000 2.561 564 S HA 0.047 4.486 4.470 -0.052 0.000 0.225 564 S C 1.935 176.546 174.600 0.019 0.000 0.977 564 S CA 0.199 58.410 58.200 0.019 0.000 0.926 564 S CB -0.236 62.971 63.200 0.011 0.000 0.769 564 S HN 0.328 nan 8.310 nan 0.000 0.533 565 L N 1.156 122.393 121.223 0.023 0.000 2.058 565 L HA -0.372 3.937 4.340 -0.052 0.000 0.226 565 L C 2.535 179.415 176.870 0.016 0.000 1.089 565 L CA 1.952 56.805 54.840 0.021 0.000 0.799 565 L CB -0.552 41.522 42.059 0.024 0.000 0.900 565 L HN 0.433 nan 8.230 nan 0.000 0.442 566 A N -1.374 121.456 122.820 0.016 0.000 1.929 566 A HA -0.155 4.134 4.320 -0.052 0.000 0.216 566 A C 1.181 178.770 177.584 0.008 0.000 1.176 566 A CA 1.558 53.602 52.037 0.011 0.000 0.628 566 A CB -0.260 18.746 19.000 0.010 0.000 0.816 566 A HN 0.544 nan 8.150 nan 0.000 0.444 567 N N -0.110 118.594 118.700 0.007 0.000 2.790 567 N HA 0.295 5.005 4.740 -0.052 0.000 0.256 567 N C -3.169 172.343 175.510 0.003 0.000 1.409 567 N CA -1.954 51.098 53.050 0.004 0.000 0.799 567 N CB 1.343 39.831 38.487 0.002 0.000 1.170 567 N HN 0.094 nan 8.380 nan 0.000 0.507 568 P HA 0.297 nan 4.420 nan 0.000 0.278 568 P C 0.767 178.066 177.300 -0.001 0.000 1.238 568 P CA 0.360 63.462 63.100 0.002 0.000 0.794 568 P CB 1.156 32.859 31.700 0.006 0.000 0.955 569 G N 1.347 110.145 108.800 -0.005 0.000 2.195 569 G HA2 -0.267 3.662 3.960 -0.052 0.000 0.246 569 G HA3 -0.267 3.662 3.960 -0.052 0.000 0.246 569 G C 0.227 175.120 174.900 -0.012 0.000 0.984 569 G CA 0.281 45.376 45.100 -0.008 0.000 0.633 569 G HN 0.732 nan 8.290 nan 0.000 0.525 570 M N 2.471 122.063 119.600 -0.013 0.000 2.248 570 M HA 0.502 4.951 4.480 -0.052 0.000 0.337 570 M C 1.151 177.435 176.300 -0.026 0.000 1.121 570 M CA 0.420 55.710 55.300 -0.016 0.000 1.155 570 M CB 0.606 33.199 32.600 -0.012 0.000 1.514 570 M HN 0.904 nan 8.290 nan 0.000 0.452 571 S N 3.213 118.896 115.700 -0.030 0.000 2.558 571 S HA 0.072 4.511 4.470 -0.052 0.000 0.288 571 S C 0.908 175.475 174.600 -0.055 0.000 1.318 571 S CA -0.726 57.450 58.200 -0.040 0.000 1.056 571 S CB 0.679 63.855 63.200 -0.040 0.000 0.853 571 S HN 0.670 nan 8.310 nan 0.000 0.505 572 V N 2.591 122.462 119.914 -0.070 0.000 2.490 572 V HA -0.145 3.944 4.120 -0.052 0.000 0.250 572 V C 2.831 178.847 176.094 -0.131 0.000 1.061 572 V CA 2.066 64.299 62.300 -0.112 0.000 1.064 572 V CB -1.102 30.654 31.823 -0.112 0.000 0.670 572 V HN 1.044 nan 8.190 nan 0.000 0.461 573 E N 0.017 120.161 120.200 -0.092 0.000 2.347 573 E HA -0.201 4.118 4.350 -0.052 0.000 0.196 573 E C 1.864 178.438 176.600 -0.044 0.000 1.008 573 E CA 0.909 57.259 56.400 -0.083 0.000 0.852 573 E CB -0.220 29.435 29.700 -0.075 0.000 0.783 573 E HN 0.386 nan 8.360 nan 0.000 0.505 574 K N 0.876 121.256 120.400 -0.034 0.000 2.116 574 K HA 0.044 4.333 4.320 -0.052 0.000 0.203 574 K C 2.256 178.879 176.600 0.038 0.000 1.052 574 K CA 0.755 57.056 56.287 0.024 0.000 0.952 574 K CB -0.139 32.365 32.500 0.005 0.000 0.729 574 K HN 0.070 nan 8.250 nan 0.000 0.446 575 V N 1.793 121.686 119.914 -0.035 0.000 2.295 575 V HA -0.235 3.854 4.120 -0.052 0.000 0.246 575 V C 2.358 178.409 176.094 -0.072 0.000 1.049 575 V CA 1.540 63.804 62.300 -0.061 0.000 1.024 575 V CB -0.353 31.390 31.823 -0.134 0.000 0.648 575 V HN 0.199 nan 8.190 nan 0.000 0.447 576 I N -1.119 119.358 120.570 -0.155 0.000 2.286 576 I HA -0.283 3.856 4.170 -0.052 0.000 0.248 576 I C 2.433 178.522 176.117 -0.048 0.000 1.115 576 I CA 1.908 63.120 61.300 -0.145 0.000 1.392 576 I CB -0.415 37.444 38.000 -0.234 0.000 1.065 576 I HN 0.367 nan 8.210 nan 0.000 0.418 577 Y N 1.698 121.923 120.300 -0.125 0.000 2.181 577 Y HA -0.277 4.244 4.550 -0.048 0.000 0.288 577 Y C 2.493 178.368 175.900 -0.041 0.000 1.146 577 Y CA 1.304 59.351 58.100 -0.090 0.000 1.164 577 Y CB -0.500 37.914 38.460 -0.077 0.000 0.982 577 Y HN 0.122 nan 8.280 nan 0.000 0.515 578 A N 0.374 123.148 122.820 -0.077 0.000 1.902 578 A HA -0.114 4.175 4.320 -0.052 0.000 0.217 578 A C 2.436 179.975 177.584 -0.075 0.000 1.181 578 A CA 1.979 53.947 52.037 -0.115 0.000 0.623 578 A CB -1.481 17.514 19.000 -0.008 0.000 0.818 578 A HN 0.584 nan 8.150 nan 0.000 0.443 579 A N -0.465 122.361 122.820 0.009 0.000 1.969 579 A HA -0.124 4.165 4.320 -0.052 0.000 0.218 579 A C 2.094 179.712 177.584 0.056 0.000 1.169 579 A CA 1.737 53.823 52.037 0.081 0.000 0.635 579 A CB -0.359 18.784 19.000 0.238 0.000 0.810 579 A HN 0.548 nan 8.150 nan 0.000 0.445 580 K N -0.901 119.490 120.400 -0.015 0.000 2.097 580 K HA -0.036 4.253 4.320 -0.052 0.000 0.205 580 K C 1.619 178.173 176.600 -0.076 0.000 1.050 580 K CA 0.989 57.259 56.287 -0.027 0.000 0.938 580 K CB -0.247 32.199 32.500 -0.089 0.000 0.718 580 K HN 0.294 nan 8.250 nan 0.000 0.442 581 L N 0.540 121.645 121.223 -0.196 0.000 2.141 581 L HA -0.097 4.212 4.340 -0.052 0.000 0.209 581 L C 2.147 178.988 176.870 -0.049 0.000 1.094 581 L CA 1.514 56.246 54.840 -0.179 0.000 0.763 581 L CB -0.792 41.085 42.059 -0.303 0.000 0.908 581 L HN 0.115 nan 8.230 nan 0.000 0.437 582 A N -1.328 121.484 122.820 -0.013 0.000 2.169 582 A HA 0.352 4.641 4.320 -0.052 0.000 0.212 582 A C 1.726 179.350 177.584 0.067 0.000 1.153 582 A CA 0.768 52.828 52.037 0.038 0.000 0.756 582 A CB -0.589 18.440 19.000 0.049 0.000 0.813 582 A HN 0.523 nan 8.150 nan 0.000 0.471 583 G N -2.063 106.780 108.800 0.071 0.000 2.160 583 G HA2 -0.021 3.908 3.960 -0.052 0.000 0.244 583 G HA3 -0.021 3.908 3.960 -0.052 0.000 0.244 583 G C 0.821 175.823 174.900 0.170 0.000 1.022 583 G CA 0.738 45.902 45.100 0.108 0.000 0.741 583 G HN 1.400 nan 8.290 nan 0.000 0.508 584 A N -1.092 121.816 122.820 0.147 0.000 2.140 584 A HA 0.420 4.709 4.320 -0.052 0.000 0.209 584 A C 1.535 178.987 177.584 -0.219 0.000 1.181 584 A CA 1.561 53.663 52.037 0.110 0.000 0.824 584 A CB -0.205 18.857 19.000 0.104 0.000 0.879 584 A HN 0.899 nan 8.150 nan 0.000 0.480 585 H N 1.042 120.040 119.070 -0.121 0.000 2.353 585 H HA -0.159 4.366 4.556 -0.052 0.000 0.298 585 H C 1.373 176.599 175.328 -0.170 0.000 1.103 585 H CA 2.237 58.217 56.048 -0.113 0.000 1.293 585 H CB -0.006 29.780 29.762 0.041 0.000 1.372 585 H HN 0.369 nan 8.280 nan 0.000 0.501 586 D N -0.408 119.913 120.400 -0.131 0.000 2.097 586 D HA -0.169 4.441 4.640 -0.052 0.000 0.195 586 D C 2.152 178.370 176.300 -0.136 0.000 0.989 586 D CA 1.581 55.507 54.000 -0.124 0.000 0.827 586 D CB -0.629 40.194 40.800 0.037 0.000 0.966 586 D HN 0.593 nan 8.370 nan 0.000 0.456 587 F N 0.408 120.287 119.950 -0.117 0.000 2.206 587 F HA 0.075 4.579 4.527 -0.037 0.000 0.298 587 F C 2.030 177.725 175.800 -0.176 0.000 1.090 587 F CA 0.551 58.480 58.000 -0.118 0.000 1.323 587 F CB -0.804 38.147 39.000 -0.081 0.000 1.028 587 F HN -0.129 nan 8.300 nan 0.000 0.492 588 I N 0.614 120.519 120.570 -1.108 0.000 2.226 588 I HA -0.259 3.880 4.170 -0.052 0.000 0.245 588 I C 2.449 178.205 176.117 -0.601 0.000 1.100 588 I CA 1.556 62.275 61.300 -0.967 0.000 1.374 588 I CB -0.732 36.502 38.000 -1.277 0.000 1.057 588 I HN 0.181 nan 8.210 nan 0.000 0.413 589 S N 0.010 115.372 115.700 -0.565 0.000 2.399 589 S HA -0.154 4.285 4.470 -0.052 0.000 0.231 589 S C 1.803 176.285 174.600 -0.198 0.000 1.022 589 S CA 1.024 59.008 58.200 -0.360 0.000 0.983 589 S CB -0.244 62.700 63.200 -0.426 0.000 0.803 589 S HN 0.433 nan 8.310 nan 0.000 0.480 590 E N 0.548 120.650 120.200 -0.163 0.000 2.418 590 E HA 0.057 4.376 4.350 -0.052 0.000 0.197 590 E C 0.089 176.660 176.600 -0.048 0.000 1.026 590 E CA 0.115 56.473 56.400 -0.071 0.000 0.862 590 E CB -0.057 29.628 29.700 -0.025 0.000 0.799 590 E HN 0.479 nan 8.360 nan 0.000 0.518 591 L N 0.869 122.048 121.223 -0.073 0.000 2.439 591 L HA 0.093 4.402 4.340 -0.052 0.000 0.269 591 L C 1.910 178.754 176.870 -0.043 0.000 1.179 591 L CA -0.053 54.760 54.840 -0.045 0.000 0.828 591 L CB 0.509 42.533 42.059 -0.059 0.000 1.106 591 L HN -0.044 nan 8.230 nan 0.000 0.467 592 R N 0.961 121.448 120.500 -0.022 0.000 2.105 592 R HA -0.172 4.137 4.340 -0.052 0.000 0.239 592 R C 1.130 177.421 176.300 -0.014 0.000 1.135 592 R CA 1.683 57.774 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 0.623 nan 8.270 nan 0.000 0.442 593 E N -1.164 119.026 120.200 -0.017 0.000 2.481 593 E HA 0.153 4.472 4.350 -0.052 0.000 0.198 593 E C 0.491 177.084 176.600 -0.012 0.000 1.027 593 E CA 0.476 56.872 56.400 -0.007 0.000 0.900 593 E CB 0.855 30.555 29.700 -0.000 0.000 0.993 593 E HN 0.518 nan 8.360 nan 0.000 0.482 594 G N 0.748 109.515 108.800 -0.054 0.000 2.611 594 G HA2 -0.420 3.509 3.960 -0.052 0.000 0.301 594 G HA3 -0.420 3.509 3.960 -0.052 0.000 0.301 594 G C 0.708 175.516 174.900 -0.154 0.000 1.233 594 G CA 0.591 45.630 45.100 -0.102 0.000 0.993 594 G HN 0.345 nan 8.290 nan 0.000 0.553 595 Y N 1.845 122.118 120.300 -0.045 0.000 2.509 595 Y HA 0.048 4.568 4.550 -0.050 0.000 0.293 595 Y C 2.764 178.654 175.900 -0.016 0.000 1.133 595 Y CA 1.417 59.496 58.100 -0.035 0.000 1.283 595 Y CB 0.065 38.515 38.460 -0.016 0.000 1.001 595 Y HN 0.331 nan 8.280 nan 0.000 0.555 596 N N -0.704 118.063 118.700 0.112 0.000 2.461 596 N HA -0.030 4.679 4.740 -0.052 0.000 0.188 596 N C 0.029 175.561 175.510 0.036 0.000 1.134 596 N CA 0.393 53.484 53.050 0.069 0.000 0.878 596 N CB -0.338 38.182 38.487 0.055 0.000 0.972 596 N HN 0.055 nan 8.380 nan 0.000 0.456 597 T N 2.236 116.799 114.554 0.015 0.000 2.793 597 T HA 0.099 4.418 4.350 -0.052 0.000 0.289 597 T C 0.757 175.467 174.700 0.017 0.000 0.956 597 T CA -0.131 61.971 62.100 0.005 0.000 1.177 597 T CB 0.142 69.000 68.868 -0.016 0.000 0.897 597 T HN -0.008 nan 8.240 nan 0.000 0.533 598 I N 5.361 125.942 120.570 0.018 0.000 2.581 598 I HA 0.047 4.186 4.170 -0.052 0.000 0.285 598 I C 1.088 177.217 176.117 0.019 0.000 1.129 598 I CA 0.004 61.316 61.300 0.020 0.000 1.397 598 I CB 0.041 38.051 38.000 0.016 0.000 1.399 598 I HN 0.461 nan 8.210 nan 0.000 0.537 599 V N 3.933 123.861 119.914 0.024 0.000 3.815 599 V HA 0.544 4.633 4.120 -0.052 0.000 0.269 599 V C 1.130 177.234 176.094 0.017 0.000 0.928 599 V CA -0.564 61.751 62.300 0.026 0.000 0.912 599 V CB -0.530 31.314 31.823 0.034 0.000 1.227 599 V HN 0.834 nan 8.190 nan 0.000 0.404 600 G N -0.354 108.455 108.800 0.014 0.000 2.224 600 G HA2 0.039 3.968 3.960 -0.052 0.000 0.239 600 G HA3 0.039 3.968 3.960 -0.052 0.000 0.239 600 G C 0.193 175.098 174.900 0.007 0.000 1.240 600 G CA 0.137 45.241 45.100 0.007 0.000 0.896 600 G HN 0.929 nan 8.290 nan 0.000 0.496 601 E N 0.555 120.758 120.200 0.005 0.000 2.445 601 E HA 0.031 4.350 4.350 -0.052 0.000 0.204 601 E C 1.456 178.057 176.600 0.002 0.000 1.194 601 E CA 0.643 57.045 56.400 0.004 0.000 0.950 601 E CB 0.223 29.924 29.700 0.002 0.000 0.976 601 E HN 0.623 nan 8.360 nan 0.000 0.519 602 Q N -2.880 116.922 119.800 0.002 0.000 1.897 602 Q HA 0.159 4.468 4.340 -0.052 0.000 0.200 602 Q C 0.944 176.945 176.000 0.001 0.000 0.677 602 Q CA 0.930 56.733 55.803 0.000 0.000 0.808 602 Q CB 0.690 29.426 28.738 -0.003 0.000 1.229 602 Q HN 0.126 nan 8.270 nan 0.000 0.421 603 G N 0.021 108.823 108.800 0.004 0.000 4.077 603 G HA2 0.307 4.236 3.960 -0.052 0.000 0.199 603 G HA3 0.307 4.236 3.960 -0.052 0.000 0.199 603 G C -0.358 174.546 174.900 0.005 0.000 1.302 603 G CA -0.009 45.094 45.100 0.005 0.000 0.918 603 G HN 0.884 nan 8.290 nan 0.000 0.369 604 A N 0.461 123.280 122.820 -0.001 0.000 2.446 604 A HA 0.704 4.993 4.320 -0.052 0.000 0.282 604 A C 0.573 178.152 177.584 -0.008 0.000 1.102 604 A CA 0.872 52.907 52.037 -0.004 0.000 0.737 604 A CB 1.254 20.244 19.000 -0.016 0.000 1.212 604 A HN 1.629 nan 8.150 nan 0.000 0.434 605 G N 1.748 110.546 108.800 -0.002 0.000 3.379 605 G HA2 0.448 4.377 3.960 -0.052 0.000 0.253 605 G HA3 0.448 4.377 3.960 -0.052 0.000 0.253 605 G C 0.196 175.092 174.900 -0.008 0.000 1.262 605 G CA 0.295 45.392 45.100 -0.005 0.000 0.959 605 G HN 0.547 nan 8.290 nan 0.000 0.524 606 L N -0.313 120.901 121.223 -0.015 0.000 2.260 606 L HA 0.568 4.877 4.340 -0.052 0.000 0.265 606 L C 0.754 177.580 176.870 -0.073 0.000 1.015 606 L CA -1.096 53.721 54.840 -0.037 0.000 0.826 606 L CB 1.839 43.891 42.059 -0.012 0.000 1.373 606 L HN 0.118 nan 8.230 nan 0.000 0.450 607 S N -1.028 114.593 115.700 -0.132 0.000 2.652 607 S HA 0.280 4.719 4.470 -0.052 0.000 0.270 607 S C 0.997 175.521 174.600 -0.127 0.000 1.243 607 S CA -0.092 58.028 58.200 -0.134 0.000 0.999 607 S CB 1.359 64.455 63.200 -0.173 0.000 0.973 607 S HN 0.768 nan 8.310 nan 0.000 0.544 608 G N 0.790 109.529 108.800 -0.103 0.000 2.446 608 G HA2 -0.047 3.882 3.960 -0.052 0.000 0.217 608 G HA3 -0.047 3.882 3.960 -0.052 0.000 0.217 608 G C 1.309 176.147 174.900 -0.102 0.000 1.168 608 G CA 0.688 45.736 45.100 -0.086 0.000 0.771 608 G HN 1.034 nan 8.290 nan 0.000 0.551 609 G N -0.283 108.437 108.800 -0.133 0.000 2.421 609 G HA2 -0.063 3.866 3.960 -0.052 0.000 0.217 609 G HA3 -0.063 3.866 3.960 -0.052 0.000 0.217 609 G C 1.781 176.569 174.900 -0.187 0.000 1.143 609 G CA 0.910 45.926 45.100 -0.141 0.000 0.784 609 G HN 0.504 nan 8.290 nan 0.000 0.541 610 Q N -0.373 119.237 119.800 -0.316 0.000 2.046 610 Q HA -0.023 4.286 4.340 -0.052 0.000 0.200 610 Q C 2.643 178.590 176.000 -0.087 0.000 0.975 610 Q CA 1.001 56.504 55.803 -0.500 0.000 0.836 610 Q CB -0.156 28.081 28.738 -0.835 0.000 0.896 610 Q HN 0.382 nan 8.270 nan 0.000 0.428 611 R N 0.522 120.982 120.500 -0.068 0.000 2.083 611 R HA -0.249 4.060 4.340 -0.052 0.000 0.237 611 R C 2.306 178.608 176.300 0.004 0.000 1.137 611 R CA 1.853 57.952 56.100 -0.002 0.000 0.951 611 R CB -0.043 30.242 30.300 -0.024 0.000 0.851 611 R HN 0.129 nan 8.270 nan 0.000 0.434 612 Q N 0.373 120.154 119.800 -0.032 0.000 2.084 612 Q HA -0.148 4.161 4.340 -0.052 0.000 0.202 612 Q C 1.913 177.896 176.000 -0.028 0.000 0.978 612 Q CA 1.828 57.605 55.803 -0.044 0.000 0.844 612 Q CB 0.030 28.726 28.738 -0.072 0.000 0.898 612 Q HN 0.241 nan 8.270 nan 0.000 0.426 613 R N -0.659 119.851 120.500 0.017 0.000 2.115 613 R HA -0.011 4.298 4.340 -0.052 0.000 0.226 613 R C 1.994 178.357 176.300 0.105 0.000 1.100 613 R CA 1.010 57.153 56.100 0.072 0.000 0.980 613 R CB -0.192 30.203 30.300 0.157 0.000 0.875 613 R HN 0.282 nan 8.270 nan 0.000 0.445 614 I N 0.586 121.237 120.570 0.135 0.000 2.226 614 I HA -0.198 3.941 4.170 -0.052 0.000 0.245 614 I C 2.327 178.483 176.117 0.064 0.000 1.100 614 I CA 1.425 62.792 61.300 0.112 0.000 1.374 614 I CB -1.369 36.706 38.000 0.125 0.000 1.057 614 I HN 0.149 nan 8.210 nan 0.000 0.413 615 A N 0.959 123.801 122.820 0.036 0.000 1.902 615 A HA -0.152 4.137 4.320 -0.052 0.000 0.217 615 A C 2.386 179.974 177.584 0.006 0.000 1.181 615 A CA 1.306 53.352 52.037 0.015 0.000 0.623 615 A CB -0.730 18.266 19.000 -0.007 0.000 0.818 615 A HN 0.368 nan 8.150 nan 0.000 0.443 616 I N -0.227 120.331 120.570 -0.021 0.000 2.226 616 I HA -0.276 3.863 4.170 -0.052 0.000 0.245 616 I C 2.963 179.108 176.117 0.047 0.000 1.100 616 I CA 1.057 62.343 61.300 -0.022 0.000 1.374 616 I CB -0.298 37.648 38.000 -0.089 0.000 1.057 616 I HN 0.349 nan 8.210 nan 0.000 0.413 617 A N 0.692 123.540 122.820 0.046 0.000 1.902 617 A HA -0.251 4.038 4.320 -0.052 0.000 0.217 617 A C 2.472 180.085 177.584 0.049 0.000 1.181 617 A CA 1.702 53.768 52.037 0.048 0.000 0.623 617 A CB -0.672 18.366 19.000 0.063 0.000 0.818 617 A HN 0.351 nan 8.150 nan 0.000 0.443 618 R N -0.215 120.316 120.500 0.051 0.000 2.091 618 R HA -0.150 4.159 4.340 -0.052 0.000 0.238 618 R C 2.236 178.563 176.300 0.046 0.000 1.136 618 R CA 1.626 57.754 56.100 0.047 0.000 0.959 618 R CB -0.445 29.882 30.300 0.044 0.000 0.856 618 R HN 0.440 nan 8.270 nan 0.000 0.437 619 A N 1.107 123.962 122.820 0.058 0.000 1.930 619 A HA -0.073 4.216 4.320 -0.052 0.000 0.217 619 A C 2.264 179.886 177.584 0.063 0.000 1.175 619 A CA 0.958 53.037 52.037 0.071 0.000 0.627 619 A CB -0.393 18.675 19.000 0.115 0.000 0.815 619 A HN 0.342 nan 8.150 nan 0.000 0.443 620 L N -0.656 120.606 121.223 0.065 0.000 2.131 620 L HA -0.137 4.172 4.340 -0.052 0.000 0.210 620 L C 2.424 179.312 176.870 0.029 0.000 1.092 620 L CA 0.802 55.667 54.840 0.041 0.000 0.759 620 L CB -0.511 41.563 42.059 0.024 0.000 0.903 620 L HN 0.237 nan 8.230 nan 0.000 0.435 621 V N -0.024 119.909 119.914 0.031 0.000 2.379 621 V HA -0.217 3.873 4.120 -0.052 0.000 0.245 621 V C 2.106 178.210 176.094 0.018 0.000 1.044 621 V CA 1.575 63.891 62.300 0.027 0.000 1.036 621 V CB -0.632 31.207 31.823 0.027 0.000 0.664 621 V HN 0.462 nan 8.190 nan 0.000 0.453 622 N N 0.578 119.288 118.700 0.017 0.000 2.184 622 N HA -0.216 4.493 4.740 -0.052 0.000 0.190 622 N C 0.972 176.477 175.510 -0.008 0.000 1.011 622 N CA 1.236 54.289 53.050 0.005 0.000 0.867 622 N CB -0.716 37.776 38.487 0.008 0.000 0.993 622 N HN 0.679 nan 8.380 nan 0.000 0.433 623 N N -0.167 118.531 118.700 -0.003 0.000 2.671 623 N HA -0.123 4.586 4.740 -0.052 0.000 0.261 623 N C -2.525 172.962 175.510 -0.039 0.000 1.053 623 N CA -0.243 52.799 53.050 -0.013 0.000 0.732 623 N CB -0.069 38.414 38.487 -0.006 0.000 0.887 623 N HN 0.197 nan 8.380 nan 0.000 0.546 624 P HA 0.139 nan 4.420 nan 0.000 0.278 624 P C 0.260 177.508 177.300 -0.087 0.000 1.258 624 P CA -0.321 62.728 63.100 -0.086 0.000 0.811 624 P CB 0.829 32.480 31.700 -0.081 0.000 1.063 625 K N -0.030 120.299 120.400 -0.118 0.000 2.296 625 K HA 0.142 4.431 4.320 -0.052 0.000 0.200 625 K C 0.439 176.989 176.600 -0.084 0.000 1.048 625 K CA 0.756 56.987 56.287 -0.093 0.000 0.966 625 K CB -0.066 32.373 32.500 -0.101 0.000 0.754 625 K HN 0.449 nan 8.250 nan 0.000 0.466 626 I N 1.551 122.061 120.570 -0.099 0.000 2.447 626 I HA 0.191 4.330 4.170 -0.052 0.000 0.287 626 I C -1.296 174.775 176.117 -0.077 0.000 1.023 626 I CA -1.026 60.224 61.300 -0.082 0.000 1.083 626 I CB 1.932 39.886 38.000 -0.078 0.000 1.245 626 I HN -0.165 nan 8.210 nan 0.000 0.434 627 L N 8.317 129.485 121.223 -0.092 0.000 2.319 627 L HA 0.607 4.916 4.340 -0.052 0.000 0.281 627 L C -0.906 175.896 176.870 -0.114 0.000 1.005 627 L CA -0.091 54.691 54.840 -0.097 0.000 0.828 627 L CB 1.058 43.021 42.059 -0.160 0.000 1.227 627 L HN 0.413 nan 8.230 nan 0.000 0.415 628 I N 5.574 126.152 120.570 0.013 0.000 2.339 628 I HA 0.298 4.437 4.170 -0.052 0.000 0.290 628 I C -0.925 175.382 176.117 0.317 0.000 0.994 628 I CA -0.405 60.944 61.300 0.081 0.000 1.191 628 I CB 0.979 39.028 38.000 0.081 0.000 1.343 628 I HN 0.388 nan 8.210 nan 0.000 0.458 629 F N 4.244 124.212 119.950 0.030 0.000 2.334 629 F HA 0.254 4.758 4.527 -0.038 0.000 0.367 629 F C 0.403 176.229 175.800 0.042 0.000 1.115 629 F CA -1.247 56.774 58.000 0.035 0.000 1.116 629 F CB 0.655 39.675 39.000 0.034 0.000 1.230 629 F HN 0.369 nan 8.300 nan 0.000 0.484 630 D N 4.769 125.290 120.400 0.203 0.000 2.485 630 D HA 0.134 4.743 4.640 -0.052 0.000 0.229 630 D C 0.337 176.688 176.300 0.086 0.000 1.101 630 D CA 0.180 54.259 54.000 0.132 0.000 0.906 630 D CB 0.244 41.114 40.800 0.117 0.000 1.019 630 D HN 0.508 nan 8.370 nan 0.000 0.516 631 E N 1.399 121.652 120.200 0.087 0.000 2.722 631 E HA -0.280 4.039 4.350 -0.052 0.000 0.265 631 E C 0.953 177.555 176.600 0.003 0.000 1.081 631 E CA 0.778 57.209 56.400 0.052 0.000 0.781 631 E CB -1.801 27.923 29.700 0.041 0.000 1.372 631 E HN 0.569 nan 8.360 nan 0.000 0.423 632 A N 0.353 123.150 122.820 -0.038 0.000 2.024 632 A HA -0.161 4.128 4.320 -0.052 0.000 0.220 632 A C 2.250 179.734 177.584 -0.167 0.000 1.164 632 A CA 2.293 54.220 52.037 -0.184 0.000 0.643 632 A CB -0.395 18.299 19.000 -0.509 0.000 0.806 632 A HN 0.469 nan 8.150 nan 0.000 0.451 633 T N -3.451 111.053 114.554 -0.084 0.000 3.044 633 T HA 0.084 4.404 4.350 -0.052 0.000 0.260 633 T C 1.613 176.313 174.700 0.001 0.000 1.019 633 T CA 0.942 63.019 62.100 -0.038 0.000 0.921 633 T CB -0.341 68.541 68.868 0.023 0.000 1.053 633 T HN 0.565 nan 8.240 nan 0.000 0.533 634 S N 1.402 117.105 115.700 0.005 0.000 2.469 634 S HA 0.200 4.639 4.470 -0.052 0.000 0.238 634 S C 1.919 176.509 174.600 -0.017 0.000 0.998 634 S CA 0.485 58.694 58.200 0.015 0.000 0.957 634 S CB -0.502 62.711 63.200 0.022 0.000 0.764 634 S HN 0.705 nan 8.310 nan 0.000 0.514 635 A N 0.050 122.848 122.820 -0.037 0.000 2.430 635 A HA 0.593 4.882 4.320 -0.052 0.000 0.243 635 A C 0.188 177.727 177.584 -0.074 0.000 1.254 635 A CA -0.438 51.563 52.037 -0.059 0.000 0.914 635 A CB -0.026 18.942 19.000 -0.055 0.000 0.998 635 A HN 0.393 nan 8.150 nan 0.000 0.515 636 L N 2.166 123.352 121.223 -0.061 0.000 2.350 636 L HA 0.236 4.545 4.340 -0.052 0.000 0.275 636 L C 0.463 177.284 176.870 -0.083 0.000 1.099 636 L CA -0.691 54.114 54.840 -0.059 0.000 0.808 636 L CB 0.771 42.815 42.059 -0.025 0.000 1.149 636 L HN 0.481 nan 8.230 nan 0.000 0.442 637 D N 1.401 121.744 120.400 -0.095 0.000 2.362 637 D HA -0.143 4.466 4.640 -0.052 0.000 0.238 637 D C 0.666 176.950 176.300 -0.025 0.000 1.212 637 D CA -0.124 53.792 54.000 -0.140 0.000 0.902 637 D CB 0.602 41.345 40.800 -0.095 0.000 1.180 637 D HN 0.385 nan 8.370 nan 0.000 0.445 638 Y N -0.159 120.150 120.300 0.014 0.000 2.256 638 Y HA -0.172 4.363 4.550 -0.025 0.000 0.288 638 Y C 2.582 178.516 175.900 0.056 0.000 1.155 638 Y CA 1.241 59.358 58.100 0.028 0.000 1.203 638 Y CB -0.635 37.827 38.460 0.003 0.000 0.980 638 Y HN 0.602 nan 8.280 nan 0.000 0.530 639 E N -0.418 119.895 120.200 0.189 0.000 2.047 639 E HA -0.152 4.167 4.350 -0.052 0.000 0.191 639 E C 2.232 178.930 176.600 0.163 0.000 0.987 639 E CA 1.321 57.815 56.400 0.156 0.000 0.799 639 E CB -0.004 29.755 29.700 0.099 0.000 0.752 639 E HN 0.333 nan 8.360 nan 0.000 0.449 640 S N 0.649 116.416 115.700 0.111 0.000 2.382 640 S HA -0.171 4.268 4.470 -0.052 0.000 0.228 640 S C 1.798 176.461 174.600 0.106 0.000 1.027 640 S CA 1.081 59.335 58.200 0.090 0.000 0.991 640 S CB -0.184 63.041 63.200 0.041 0.000 0.823 640 S HN 0.325 nan 8.310 nan 0.000 0.469 641 E N 0.252 120.532 120.200 0.133 0.000 2.072 641 E HA -0.204 4.115 4.350 -0.052 0.000 0.190 641 E C 1.959 178.660 176.600 0.169 0.000 0.982 641 E CA 0.839 57.326 56.400 0.145 0.000 0.803 641 E CB -0.129 29.676 29.700 0.175 0.000 0.755 641 E HN 0.601 nan 8.360 nan 0.000 0.453 642 H N 0.130 119.261 119.070 0.102 0.000 2.352 642 H HA -0.102 4.422 4.556 -0.055 0.000 0.299 642 H C 1.967 177.340 175.328 0.075 0.000 1.097 642 H CA 1.876 57.972 56.048 0.080 0.000 1.311 642 H CB -0.145 29.659 29.762 0.070 0.000 1.377 642 H HN -0.017 nan 8.280 nan 0.000 0.504 643 V N 0.428 120.388 119.914 0.078 0.000 2.287 643 V HA -0.264 3.825 4.120 -0.052 0.000 0.248 643 V C 2.559 178.655 176.094 0.004 0.000 1.053 643 V CA 2.081 64.395 62.300 0.024 0.000 1.027 643 V CB -0.520 31.350 31.823 0.079 0.000 0.646 643 V HN 0.444 nan 8.190 nan 0.000 0.447 644 I N -0.851 119.745 120.570 0.044 0.000 2.226 644 I HA -0.245 3.894 4.170 -0.052 0.000 0.245 644 I C 2.479 178.630 176.117 0.057 0.000 1.100 644 I CA 1.313 62.653 61.300 0.067 0.000 1.374 644 I CB -0.336 37.730 38.000 0.110 0.000 1.057 644 I HN 0.253 nan 8.210 nan 0.000 0.413 645 M N -0.105 119.516 119.600 0.035 0.000 2.229 645 M HA -0.117 4.332 4.480 -0.052 0.000 0.264 645 M C 2.274 178.555 176.300 -0.032 0.000 1.063 645 M CA 1.504 56.816 55.300 0.019 0.000 1.114 645 M CB -1.261 31.357 32.600 0.031 0.000 1.387 645 M HN 0.172 nan 8.290 nan 0.000 0.420 646 R N 0.114 120.541 120.500 -0.122 0.000 2.148 646 R HA -0.065 4.244 4.340 -0.052 0.000 0.227 646 R C 1.254 177.591 176.300 0.063 0.000 1.103 646 R CA 0.820 56.862 56.100 -0.097 0.000 0.983 646 R CB -0.183 29.990 30.300 -0.211 0.000 0.874 646 R HN 0.409 nan 8.270 nan 0.000 0.451 647 N N 0.264 118.988 118.700 0.040 0.000 2.461 647 N HA -0.067 4.642 4.740 -0.052 0.000 0.188 647 N C 1.304 176.814 175.510 0.001 0.000 1.134 647 N CA 0.365 53.436 53.050 0.035 0.000 0.878 647 N CB 0.126 38.600 38.487 -0.021 0.000 0.972 647 N HN 0.067 nan 8.380 nan 0.000 0.456 648 M N 1.165 120.792 119.600 0.045 0.000 2.202 648 M HA -0.153 4.296 4.480 -0.052 0.000 0.262 648 M C 1.977 178.283 176.300 0.010 0.000 1.063 648 M CA 1.493 56.803 55.300 0.016 0.000 1.097 648 M CB -0.596 32.019 32.600 0.026 0.000 1.382 648 M HN 0.334 nan 8.290 nan 0.000 0.413 649 H N -1.302 117.756 119.070 -0.021 0.000 2.491 649 H HA -0.055 4.470 4.556 -0.052 0.000 0.290 649 H C 1.422 176.750 175.328 -0.001 0.000 1.050 649 H CA 1.442 57.482 56.048 -0.012 0.000 1.309 649 H CB -0.314 29.443 29.762 -0.009 0.000 1.392 649 H HN 0.437 nan 8.280 nan 0.000 0.554 650 K N 0.156 120.196 120.400 -0.600 0.000 2.276 650 K HA 0.179 4.468 4.320 -0.052 0.000 0.198 650 K C 2.425 178.926 176.600 -0.166 0.000 1.052 650 K CA 0.368 56.416 56.287 -0.398 0.000 0.984 650 K CB 0.503 32.767 32.500 -0.393 0.000 0.836 650 K HN 0.163 nan 8.250 nan 0.000 0.490 651 I N 1.406 121.891 120.570 -0.140 0.000 2.264 651 I HA -0.295 3.844 4.170 -0.052 0.000 0.248 651 I C 2.194 178.262 176.117 -0.081 0.000 1.111 651 I CA 1.066 62.311 61.300 -0.091 0.000 1.382 651 I CB -0.258 37.699 38.000 -0.072 0.000 1.060 651 I HN 0.310 nan 8.210 nan 0.000 0.418 652 C N -0.195 119.057 119.300 -0.080 0.000 2.589 652 C HA 0.258 4.687 4.460 -0.052 0.000 0.307 652 C C 0.865 175.830 174.990 -0.042 0.000 1.328 652 C CA -1.011 57.967 59.018 -0.066 0.000 1.742 652 C CB -1.331 26.370 27.740 -0.066 0.000 2.037 652 C HN 0.055 nan 8.230 nan 0.000 0.592 653 K N 1.943 122.318 120.400 -0.040 0.000 2.402 653 K HA 0.311 4.600 4.320 -0.052 0.000 0.285 653 K C 1.309 177.899 176.600 -0.016 0.000 1.054 653 K CA 1.211 57.484 56.287 -0.022 0.000 1.001 653 K CB 0.327 32.815 32.500 -0.020 0.000 0.946 653 K HN 0.909 nan 8.250 nan 0.000 0.473 654 G N 2.939 111.733 108.800 -0.011 0.000 2.225 654 G HA2 -0.335 3.594 3.960 -0.052 0.000 0.267 654 G HA3 -0.335 3.594 3.960 -0.052 0.000 0.267 654 G C 0.073 174.963 174.900 -0.016 0.000 1.024 654 G CA 1.128 46.223 45.100 -0.009 0.000 0.784 654 G HN 0.750 nan 8.290 nan 0.000 0.507 655 R N -2.248 118.237 120.500 -0.025 0.000 2.766 655 R HA 0.741 5.050 4.340 -0.052 0.000 0.270 655 R C -1.093 175.182 176.300 -0.042 0.000 1.035 655 R CA -0.540 55.538 56.100 -0.036 0.000 0.911 655 R CB 0.557 30.827 30.300 -0.049 0.000 1.243 655 R HN 0.066 nan 8.270 nan 0.000 0.460 656 T N 1.132 115.656 114.554 -0.049 0.000 2.823 656 T HA 0.517 4.837 4.350 -0.052 0.000 0.279 656 T C -0.959 173.691 174.700 -0.084 0.000 0.998 656 T CA -0.589 61.480 62.100 -0.051 0.000 0.994 656 T CB 1.607 70.457 68.868 -0.030 0.000 0.960 656 T HN 0.312 nan 8.240 nan 0.000 0.448 657 V N 4.373 124.227 119.914 -0.101 0.000 2.487 657 V HA 0.517 4.607 4.120 -0.052 0.000 0.298 657 V C -0.397 175.620 176.094 -0.128 0.000 1.028 657 V CA -0.808 61.391 62.300 -0.169 0.000 0.860 657 V CB 1.523 33.196 31.823 -0.250 0.000 0.991 657 V HN 0.788 nan 8.190 nan 0.000 0.427 658 I N 5.831 126.328 120.570 -0.121 0.000 2.378 658 I HA 0.518 4.657 4.170 -0.052 0.000 0.291 658 I C -0.649 175.447 176.117 -0.035 0.000 0.992 658 I CA -0.280 60.990 61.300 -0.051 0.000 1.154 658 I CB 1.638 39.635 38.000 -0.006 0.000 1.315 658 I HN 0.441 nan 8.210 nan 0.000 0.448 659 I N 7.390 127.968 120.570 0.012 0.000 2.410 659 I HA 0.403 4.542 4.170 -0.052 0.000 0.286 659 I C -0.432 175.750 176.117 0.107 0.000 1.009 659 I CA -0.379 60.976 61.300 0.091 0.000 1.111 659 I CB 1.503 39.562 38.000 0.097 0.000 1.262 659 I HN 0.379 nan 8.210 nan 0.000 0.443 660 I N 6.028 126.677 120.570 0.131 0.000 2.315 660 I HA 0.659 4.798 4.170 -0.052 0.000 0.291 660 I C 0.220 176.408 176.117 0.118 0.000 1.006 660 I CA -0.089 61.277 61.300 0.110 0.000 1.265 660 I CB 1.301 39.360 38.000 0.098 0.000 1.387 660 I HN 0.645 nan 8.210 nan 0.000 0.475 661 A N 4.335 127.221 122.820 0.109 0.000 2.486 661 A HA 0.787 5.076 4.320 -0.052 0.000 0.300 661 A C 0.224 177.863 177.584 0.092 0.000 1.048 661 A CA -0.239 51.862 52.037 0.106 0.000 0.696 661 A CB 1.622 20.698 19.000 0.125 0.000 1.278 661 A HN 0.771 nan 8.150 nan 0.000 0.405 662 A N 1.066 123.932 122.820 0.077 0.000 1.943 662 A HA 0.177 4.467 4.320 -0.052 0.000 0.213 662 A C 1.348 178.970 177.584 0.064 0.000 1.181 662 A CA 0.629 52.703 52.037 0.061 0.000 0.653 662 A CB -0.160 18.868 19.000 0.046 0.000 0.833 662 A HN 0.703 nan 8.150 nan 0.000 0.451 663 R N 0.737 121.287 120.500 0.083 0.000 2.345 663 R HA 0.229 4.538 4.340 -0.052 0.000 0.331 663 R C 0.103 176.471 176.300 0.113 0.000 1.067 663 R CA -0.328 55.832 56.100 0.099 0.000 0.962 663 R CB 0.112 30.494 30.300 0.137 0.000 0.987 663 R HN 0.290 nan 8.270 nan 0.000 0.451 664 L N 2.777 124.059 121.223 0.099 0.000 2.362 664 L HA -0.168 4.141 4.340 -0.052 0.000 0.219 664 L C 2.313 179.307 176.870 0.207 0.000 1.134 664 L CA 1.540 56.462 54.840 0.137 0.000 0.807 664 L CB -0.305 41.781 42.059 0.044 0.000 0.927 664 L HN 0.667 nan 8.230 nan 0.000 0.447 665 S N -2.736 113.066 115.700 0.170 0.000 2.423 665 S HA -0.160 4.279 4.470 -0.052 0.000 0.231 665 S C 1.920 176.601 174.600 0.135 0.000 1.014 665 S CA 1.341 59.632 58.200 0.152 0.000 0.965 665 S CB -0.779 62.465 63.200 0.073 0.000 0.785 665 S HN 0.433 nan 8.310 nan 0.000 0.495 666 T N 2.458 117.099 114.554 0.145 0.000 2.788 666 T HA -0.035 4.284 4.350 -0.052 0.000 0.268 666 T C 1.588 176.371 174.700 0.138 0.000 1.044 666 T CA 1.558 63.744 62.100 0.143 0.000 1.139 666 T CB -0.503 68.456 68.868 0.150 0.000 0.867 666 T HN 0.633 nan 8.240 nan 0.000 0.454 667 V N -0.624 119.386 119.914 0.160 0.000 3.271 667 V HA 0.436 4.525 4.120 -0.052 0.000 0.327 667 V C 1.744 177.946 176.094 0.181 0.000 1.389 667 V CA -0.367 62.025 62.300 0.154 0.000 1.156 667 V CB -0.362 31.556 31.823 0.158 0.000 1.103 667 V HN 0.226 nan 8.190 nan 0.000 0.453 668 K N 2.096 122.598 120.400 0.170 0.000 2.032 668 K HA -0.176 4.113 4.320 -0.052 0.000 0.209 668 K C 1.386 177.988 176.600 0.003 0.000 1.048 668 K CA 2.494 58.843 56.287 0.103 0.000 0.927 668 K CB -0.126 32.324 32.500 -0.083 0.000 0.712 668 K HN 0.635 nan 8.250 nan 0.000 0.441 669 N N 0.007 118.709 118.700 0.003 0.000 2.276 669 N HA 0.145 4.855 4.740 -0.052 0.000 0.212 669 N C -0.873 174.644 175.510 0.012 0.000 1.127 669 N CA -0.208 52.836 53.050 -0.010 0.000 0.834 669 N CB 0.897 39.374 38.487 -0.016 0.000 1.014 669 N HN 0.219 nan 8.380 nan 0.000 0.491 670 A N 0.387 123.227 122.820 0.033 0.000 2.445 670 A HA 0.040 4.330 4.320 -0.052 0.000 0.242 670 A C 0.829 178.419 177.584 0.009 0.000 1.075 670 A CA -0.207 51.844 52.037 0.023 0.000 0.777 670 A CB 0.383 19.403 19.000 0.034 0.000 1.013 670 A HN 0.193 nan 8.150 nan 0.000 0.493 671 D N 0.185 120.586 120.400 0.000 0.000 2.149 671 D HA -0.070 4.539 4.640 -0.052 0.000 0.198 671 D C 0.803 177.095 176.300 -0.013 0.000 0.990 671 D CA 1.493 55.489 54.000 -0.006 0.000 0.839 671 D CB 0.174 40.970 40.800 -0.006 0.000 0.948 671 D HN 0.550 nan 8.370 nan 0.000 0.460 672 R N -0.237 120.254 120.500 -0.015 0.000 2.584 672 R HA 0.473 4.782 4.340 -0.052 0.000 0.276 672 R C -1.488 174.794 176.300 -0.031 0.000 1.046 672 R CA -0.526 55.557 56.100 -0.029 0.000 0.906 672 R CB 1.558 31.843 30.300 -0.025 0.000 1.215 672 R HN -0.145 nan 8.270 nan 0.000 0.449 673 I N 5.113 125.643 120.570 -0.067 0.000 2.378 673 I HA 0.382 4.521 4.170 -0.052 0.000 0.291 673 I C -0.187 175.890 176.117 -0.068 0.000 0.992 673 I CA -0.718 60.542 61.300 -0.067 0.000 1.154 673 I CB 1.902 39.814 38.000 -0.146 0.000 1.315 673 I HN 0.434 nan 8.210 nan 0.000 0.448 674 I N 6.744 127.301 120.570 -0.022 0.000 2.330 674 I HA 0.271 4.410 4.170 -0.052 0.000 0.289 674 I C -0.439 175.688 176.117 0.017 0.000 1.001 674 I CA -0.727 60.562 61.300 -0.018 0.000 1.193 674 I CB 1.610 39.594 38.000 -0.028 0.000 1.345 674 I HN 0.201 nan 8.210 nan 0.000 0.461 675 V N 7.192 127.118 119.914 0.022 0.000 2.364 675 V HA 0.345 4.434 4.120 -0.052 0.000 0.272 675 V C 0.440 176.556 176.094 0.037 0.000 1.036 675 V CA -0.499 61.839 62.300 0.063 0.000 0.880 675 V CB 1.071 32.952 31.823 0.097 0.000 0.991 675 V HN 0.603 nan 8.190 nan 0.000 0.460 676 M N 4.133 123.758 119.600 0.040 0.000 2.314 676 M HA 0.600 5.049 4.480 -0.052 0.000 0.342 676 M C -0.281 176.041 176.300 0.036 0.000 1.171 676 M CA -0.332 54.983 55.300 0.025 0.000 1.098 676 M CB 1.243 33.856 32.600 0.021 0.000 1.559 676 M HN 0.804 nan 8.290 nan 0.000 0.459 677 E N 1.774 121.989 120.200 0.026 0.000 2.349 677 E HA 0.269 4.588 4.350 -0.052 0.000 0.290 677 E C -1.303 175.310 176.600 0.021 0.000 0.901 677 E CA -0.337 56.079 56.400 0.027 0.000 0.800 677 E CB 0.741 30.456 29.700 0.024 0.000 1.303 677 E HN 0.563 nan 8.360 nan 0.000 0.397 678 K N 3.450 123.865 120.400 0.026 0.000 3.156 678 K HA -0.231 4.058 4.320 -0.052 0.000 0.266 678 K C 0.664 177.280 176.600 0.027 0.000 0.966 678 K CA 0.795 57.097 56.287 0.026 0.000 0.719 678 K CB -1.893 30.618 32.500 0.018 0.000 1.333 678 K HN 1.207 nan 8.250 nan 0.000 0.468 679 G N -0.149 108.670 108.800 0.031 0.000 2.143 679 G HA2 -0.346 3.583 3.960 -0.052 0.000 0.248 679 G HA3 -0.346 3.583 3.960 -0.052 0.000 0.248 679 G C -0.228 174.682 174.900 0.015 0.000 0.991 679 G CA 0.936 46.055 45.100 0.032 0.000 0.689 679 G HN 0.413 nan 8.290 nan 0.000 0.522 680 K N -0.793 119.611 120.400 0.007 0.000 2.435 680 K HA 0.673 4.962 4.320 -0.052 0.000 0.251 680 K C -0.075 176.518 176.600 -0.011 0.000 0.954 680 K CA -1.093 55.192 56.287 -0.003 0.000 0.820 680 K CB 2.046 34.547 32.500 0.003 0.000 1.292 680 K HN 0.091 nan 8.250 nan 0.000 0.436 681 I N 3.013 123.569 120.570 -0.023 0.000 2.294 681 I HA -0.002 4.137 4.170 -0.052 0.000 0.295 681 I C 0.861 176.972 176.117 -0.011 0.000 1.098 681 I CA -0.194 61.091 61.300 -0.024 0.000 1.277 681 I CB 0.655 38.629 38.000 -0.044 0.000 1.434 681 I HN 0.459 nan 8.210 nan 0.000 0.498 682 V N 5.169 125.083 119.914 -0.000 0.000 2.599 682 V HA 0.029 4.118 4.120 -0.052 0.000 0.245 682 V C 0.813 176.909 176.094 0.003 0.000 1.046 682 V CA 1.258 63.561 62.300 0.005 0.000 1.065 682 V CB -0.353 31.477 31.823 0.013 0.000 0.703 682 V HN 0.701 nan 8.190 nan 0.000 0.464 683 E N -0.858 119.344 120.200 0.004 0.000 2.369 683 E HA 0.683 5.002 4.350 -0.052 0.000 0.270 683 E C -0.846 175.736 176.600 -0.030 0.000 0.909 683 E CA -0.505 55.890 56.400 -0.009 0.000 0.775 683 E CB 2.503 32.207 29.700 0.007 0.000 1.270 683 E HN 0.198 nan 8.360 nan 0.000 0.445 684 Q N 0.679 120.448 119.800 -0.052 0.000 2.364 684 Q HA 0.541 4.851 4.340 -0.052 0.000 0.251 684 Q C -1.195 174.757 176.000 -0.080 0.000 0.927 684 Q CA -0.301 55.464 55.803 -0.063 0.000 0.924 684 Q CB 1.605 30.318 28.738 -0.041 0.000 1.419 684 Q HN 0.745 nan 8.270 nan 0.000 0.427 685 G N 2.494 111.230 108.800 -0.107 0.000 2.360 685 G HA2 0.159 4.088 3.960 -0.052 0.000 0.276 685 G HA3 0.159 4.088 3.960 -0.052 0.000 0.276 685 G C -1.657 173.165 174.900 -0.130 0.000 1.256 685 G CA -0.854 44.183 45.100 -0.106 0.000 0.890 685 G HN 0.370 nan 8.290 nan 0.000 0.486 686 K N -0.706 119.627 120.400 -0.112 0.000 2.087 686 K HA 0.380 4.669 4.320 -0.052 0.000 0.255 686 K C 1.093 177.614 176.600 -0.131 0.000 0.988 686 K CA -0.432 55.803 56.287 -0.087 0.000 0.915 686 K CB 1.759 34.238 32.500 -0.036 0.000 1.043 686 K HN 0.726 nan 8.250 nan 0.000 0.457 687 H N 2.058 121.025 119.070 -0.171 0.000 2.267 687 H HA -0.212 4.312 4.556 -0.053 0.000 0.291 687 H C 1.112 176.364 175.328 -0.126 0.000 1.094 687 H CA 2.262 58.209 56.048 -0.168 0.000 1.227 687 H CB 0.418 30.160 29.762 -0.033 0.000 1.351 687 H HN 0.411 nan 8.280 nan 0.000 0.483 688 K N -0.195 120.254 120.400 0.082 0.000 2.262 688 K HA -0.043 4.246 4.320 -0.052 0.000 0.200 688 K C 2.173 178.753 176.600 -0.034 0.000 1.049 688 K CA 0.839 57.150 56.287 0.039 0.000 0.979 688 K CB 0.200 32.750 32.500 0.085 0.000 0.773 688 K HN 0.524 nan 8.250 nan 0.000 0.474 689 E N 1.100 121.268 120.200 -0.054 0.000 2.110 689 E HA -0.149 4.170 4.350 -0.052 0.000 0.193 689 E C 1.957 178.507 176.600 -0.084 0.000 0.988 689 E CA 0.932 57.295 56.400 -0.061 0.000 0.804 689 E CB -0.034 29.629 29.700 -0.062 0.000 0.745 689 E HN 0.215 nan 8.360 nan 0.000 0.458 690 L N 0.163 121.287 121.223 -0.166 0.000 2.131 690 L HA -0.121 4.188 4.340 -0.052 0.000 0.206 690 L C 2.384 179.243 176.870 -0.019 0.000 1.087 690 L CA 0.261 54.997 54.840 -0.173 0.000 0.767 690 L CB -0.122 41.640 42.059 -0.496 0.000 0.917 690 L HN 0.131 nan 8.230 nan 0.000 0.441 691 L N -0.839 120.370 121.223 -0.023 0.000 2.275 691 L HA -0.108 4.201 4.340 -0.052 0.000 0.215 691 L C 2.456 179.331 176.870 0.010 0.000 1.119 691 L CA 1.289 56.143 54.840 0.023 0.000 0.790 691 L CB -0.235 41.758 42.059 -0.111 0.000 0.919 691 L HN 0.094 nan 8.230 nan 0.000 0.443 692 S N -1.035 114.663 115.700 -0.003 0.000 2.428 692 S HA -0.028 4.411 4.470 -0.052 0.000 0.230 692 S C 0.635 175.245 174.600 0.016 0.000 1.014 692 S CA 0.255 58.458 58.200 0.005 0.000 0.957 692 S CB -0.301 62.897 63.200 -0.003 0.000 0.784 692 S HN 0.398 nan 8.310 nan 0.000 0.499 693 E N 1.929 122.141 120.200 0.020 0.000 2.415 693 E HA 0.028 4.347 4.350 -0.052 0.000 0.260 693 E C -1.835 174.791 176.600 0.043 0.000 1.016 693 E CA -1.236 55.181 56.400 0.027 0.000 0.924 693 E CB 0.625 30.342 29.700 0.028 0.000 0.961 693 E HN 0.172 nan 8.360 nan 0.000 0.459 694 P HA -0.148 nan 4.420 nan 0.000 0.221 694 P C 0.802 178.133 177.300 0.050 0.000 1.150 694 P CA 1.185 64.311 63.100 0.043 0.000 0.800 694 P CB 0.254 31.972 31.700 0.031 0.000 0.787 695 E N -0.962 119.263 120.200 0.041 0.000 2.526 695 E HA 0.117 4.436 4.350 -0.052 0.000 0.208 695 E C 0.255 176.878 176.600 0.039 0.000 0.997 695 E CA -0.287 56.133 56.400 0.033 0.000 0.961 695 E CB -0.090 29.618 29.700 0.014 0.000 1.030 695 E HN 0.067 nan 8.360 nan 0.000 0.483 696 S N 0.438 116.175 115.700 0.062 0.000 2.584 696 S HA 0.041 4.480 4.470 -0.052 0.000 0.270 696 S C 0.982 175.653 174.600 0.118 0.000 1.346 696 S CA -0.696 57.551 58.200 0.079 0.000 1.018 696 S CB 1.387 64.642 63.200 0.091 0.000 0.899 696 S HN 0.249 nan 8.310 nan 0.000 0.542 697 L N 1.453 122.748 121.223 0.120 0.000 2.109 697 L HA 0.103 4.412 4.340 -0.052 0.000 0.207 697 L C 2.082 179.086 176.870 0.222 0.000 1.086 697 L CA 1.525 56.460 54.840 0.158 0.000 0.760 697 L CB -1.308 40.817 42.059 0.109 0.000 0.910 697 L HN 0.901 nan 8.230 nan 0.000 0.437 698 Y N -0.189 120.157 120.300 0.076 0.000 2.128 698 Y HA -0.296 4.224 4.550 -0.051 0.000 0.284 698 Y C 2.622 178.566 175.900 0.072 0.000 1.154 698 Y CA 2.111 60.242 58.100 0.050 0.000 1.149 698 Y CB -0.394 38.057 38.460 -0.016 0.000 0.976 698 Y HN 0.236 nan 8.280 nan 0.000 0.505 699 S N -0.639 115.167 115.700 0.176 0.000 2.368 699 S HA -0.259 4.180 4.470 -0.052 0.000 0.225 699 S C 1.737 176.411 174.600 0.123 0.000 1.030 699 S CA 1.451 59.725 58.200 0.122 0.000 0.999 699 S CB -0.916 62.368 63.200 0.139 0.000 0.844 699 S HN 0.709 nan 8.310 nan 0.000 0.459 700 Y N 2.103 122.420 120.300 0.027 0.000 2.181 700 Y HA -0.075 4.445 4.550 -0.050 0.000 0.288 700 Y C 1.839 177.726 175.900 -0.021 0.000 1.146 700 Y CA 1.284 59.390 58.100 0.010 0.000 1.164 700 Y CB -0.386 38.081 38.460 0.012 0.000 0.982 700 Y HN 0.137 nan 8.280 nan 0.000 0.515 701 L N -1.102 120.080 121.223 -0.069 0.000 2.156 701 L HA -0.187 4.122 4.340 -0.052 0.000 0.208 701 L C 2.273 179.010 176.870 -0.223 0.000 1.095 701 L CA 1.462 56.194 54.840 -0.181 0.000 0.770 701 L CB -0.707 41.316 42.059 -0.061 0.000 0.914 701 L HN 0.352 nan 8.230 nan 0.000 0.439 702 Y N 0.405 120.500 120.300 -0.341 0.000 2.220 702 Y HA -0.198 4.321 4.550 -0.052 0.000 0.291 702 Y C 2.639 178.418 175.900 -0.201 0.000 1.129 702 Y CA 1.265 59.185 58.100 -0.299 0.000 1.161 702 Y CB -0.034 38.208 38.460 -0.363 0.000 0.997 702 Y HN 0.106 nan 8.280 nan 0.000 0.522 703 Q N 0.373 120.040 119.800 -0.222 0.000 2.364 703 Q HA -0.119 4.190 4.340 -0.052 0.000 0.209 703 Q C 2.152 177.953 176.000 -0.333 0.000 0.977 703 Q CA 1.163 56.806 55.803 -0.268 0.000 0.885 703 Q CB -0.159 28.521 28.738 -0.096 0.000 0.941 703 Q HN 0.579 nan 8.270 nan 0.000 0.464 704 L N 0.273 121.270 121.223 -0.376 0.000 2.478 704 L HA -0.125 4.184 4.340 -0.052 0.000 0.223 704 L C 2.501 179.212 176.870 -0.264 0.000 1.140 704 L CA 0.527 55.172 54.840 -0.326 0.000 0.842 704 L CB -0.124 41.716 42.059 -0.365 0.000 0.953 704 L HN 0.273 nan 8.230 nan 0.000 0.452 705 Q N -0.037 119.564 119.800 -0.332 0.000 2.008 705 Q HA -0.170 4.139 4.340 -0.052 0.000 0.196 705 Q C 2.321 178.163 176.000 -0.263 0.000 0.973 705 Q CA 1.940 57.572 55.803 -0.284 0.000 0.826 705 Q CB 0.057 28.593 28.738 -0.336 0.000 0.894 705 Q HN 0.492 nan 8.270 nan 0.000 0.439 706 S N -0.880 114.602 115.700 -0.363 0.000 2.428 706 S HA -0.019 4.421 4.470 -0.052 0.000 0.230 706 S C 0.331 174.833 174.600 -0.163 0.000 1.014 706 S CA 0.949 58.999 58.200 -0.250 0.000 0.957 706 S CB 0.179 63.211 63.200 -0.279 0.000 0.784 706 S HN 0.438 nan 8.310 nan 0.000 0.499 707 D N 0.000 120.298 120.400 -0.170 0.000 6.856 707 D HA 0.000 4.609 4.640 -0.052 0.000 0.175 707 D CA 0.000 53.930 54.000 -0.117 0.000 0.868 707 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683