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 2v0x_1_A DATA FIRST_RESID 465 DATA SEQUENCE HSLTTLGVEX XXXXXXXXXX XXXXPSFPLH ESILKVVEEE WQQIDRQLPS DATA SEQUENCE VACRYPVSSI EAARILSVPK VDDEILGFIS XXXXXXXXXX XSTESCDKHL DATA SEQUENCE DLALCRSYEA AASALQIAAH TAFVAKSLQA DISQAAQIIN SDPSDAQQAL DATA SEQUENCE RILNRTYDAA SYLCDAAFDE VRXSACAXGS STXGRRYLWL KDCKISPASK DATA SEQUENCE NKLTVAPFKG GTLFGGEVHK V 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 465 H HA 0.000 nan 4.556 nan 0.000 0.296 465 H C 0.000 175.273 175.328 -0.092 0.000 0.993 465 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 465 H CB 0.000 29.737 29.762 -0.041 0.000 1.292 466 S N 3.580 119.433 115.700 0.255 0.000 2.592 466 S HA 0.414 4.885 4.470 0.001 0.000 0.305 466 S C 0.463 175.009 174.600 -0.090 0.000 1.118 466 S CA -0.413 57.840 58.200 0.088 0.000 1.075 466 S CB 0.104 63.365 63.200 0.101 0.000 1.107 466 S HN 0.176 nan 8.310 nan 0.000 0.503 467 L N 2.011 123.067 121.223 -0.278 0.000 2.476 467 L HA 0.479 4.819 4.340 0.001 0.000 0.255 467 L C 0.985 177.642 176.870 -0.356 0.000 1.218 467 L CA -0.190 54.416 54.840 -0.389 0.000 0.819 467 L CB 0.517 42.155 42.059 -0.702 0.000 1.119 467 L HN 0.419 nan 8.230 nan 0.000 0.485 468 T N -0.917 113.537 114.554 -0.166 0.000 2.883 468 T HA 0.537 4.887 4.350 0.001 0.000 0.301 468 T C -0.952 173.858 174.700 0.183 0.000 1.158 468 T CA -0.333 61.784 62.100 0.029 0.000 1.007 468 T CB 1.940 70.821 68.868 0.021 0.000 1.186 468 T HN 0.749 nan 8.240 nan 0.000 0.499 469 T N 1.834 116.516 114.554 0.215 0.000 2.843 469 T HA 0.520 4.871 4.350 0.001 0.000 0.302 469 T C 0.632 175.398 174.700 0.111 0.000 1.232 469 T CA -0.637 61.572 62.100 0.183 0.000 1.009 469 T CB 1.254 70.245 68.868 0.205 0.000 1.254 469 T HN 0.505 nan 8.240 nan 0.000 0.504 470 L N 1.659 122.933 121.223 0.085 0.000 2.341 470 L HA 0.327 4.668 4.340 0.001 0.000 0.214 470 L C 1.871 178.769 176.870 0.048 0.000 1.115 470 L CA 0.715 55.590 54.840 0.059 0.000 0.820 470 L CB -0.482 41.608 42.059 0.051 0.000 0.944 470 L HN 0.729 nan 8.230 nan 0.000 0.452 471 G N -0.666 108.165 108.800 0.053 0.000 2.714 471 G HA2 0.312 4.272 3.960 0.001 0.000 0.197 471 G HA3 0.312 4.272 3.960 0.001 0.000 0.197 471 G C -0.436 174.476 174.900 0.020 0.000 1.449 471 G CA -0.440 44.677 45.100 0.028 0.000 1.065 471 G HN -0.195 nan 8.290 nan 0.000 0.575 472 V N 2.016 121.927 119.914 -0.006 0.000 2.409 472 V HA 0.124 4.244 4.120 0.001 0.000 0.270 472 V C 0.218 176.309 176.094 -0.006 0.000 1.019 472 V CA -0.065 62.225 62.300 -0.015 0.000 1.066 472 V CB -0.486 31.309 31.823 -0.046 0.000 1.021 472 V HN 0.741 nan 8.190 nan 0.000 0.476 490 S N -0.206 115.534 115.700 0.067 0.000 2.541 490 S HA 0.774 5.245 4.470 0.001 0.000 0.280 490 S C -1.157 173.525 174.600 0.136 0.000 1.112 490 S CA -0.735 57.517 58.200 0.085 0.000 0.925 490 S CB 2.316 65.542 63.200 0.043 0.000 1.067 490 S HN 0.142 nan 8.310 nan 0.000 0.479 491 F N 4.394 124.344 119.950 0.001 0.000 2.434 491 F HA 0.524 5.051 4.527 -0.001 0.000 0.367 491 F C -2.102 173.701 175.800 0.005 0.000 1.093 491 F CA -1.669 56.333 58.000 0.004 0.000 1.085 491 F CB 0.976 39.976 39.000 -0.000 0.000 1.322 491 F HN 0.581 nan 8.300 nan 0.000 0.452 492 P HA 0.128 nan 4.420 nan 0.000 0.271 492 P C -0.967 176.193 177.300 -0.235 0.000 1.218 492 P CA -0.478 62.510 63.100 -0.187 0.000 0.780 492 P CB 1.532 33.126 31.700 -0.177 0.000 0.901 493 L N 3.260 124.441 121.223 -0.070 0.000 2.418 493 L HA 0.125 4.466 4.340 0.001 0.000 0.274 493 L C 0.738 177.599 176.870 -0.015 0.000 1.135 493 L CA -0.352 54.483 54.840 -0.008 0.000 0.870 493 L CB -0.757 41.317 42.059 0.024 0.000 1.154 493 L HN 0.464 nan 8.230 nan 0.000 0.462 494 H N 2.071 121.091 119.070 -0.084 0.000 3.064 494 H HA -0.078 4.478 4.556 0.000 0.000 0.329 494 H C 1.031 176.357 175.328 -0.004 0.000 1.020 494 H CA 0.739 56.764 56.048 -0.038 0.000 1.402 494 H CB 0.765 30.547 29.762 0.034 0.000 1.379 494 H HN 0.780 nan 8.280 nan 0.000 0.594 495 E N 2.139 122.219 120.200 -0.199 0.000 2.110 495 E HA -0.147 4.203 4.350 0.001 0.000 0.193 495 E C 1.846 178.472 176.600 0.044 0.000 0.988 495 E CA 1.692 58.035 56.400 -0.095 0.000 0.804 495 E CB 0.060 29.665 29.700 -0.158 0.000 0.745 495 E HN 0.653 nan 8.360 nan 0.000 0.458 496 S N -0.379 115.454 115.700 0.222 0.000 2.423 496 S HA -0.039 4.432 4.470 0.001 0.000 0.231 496 S C 1.845 176.659 174.600 0.357 0.000 1.014 496 S CA 0.716 59.099 58.200 0.305 0.000 0.965 496 S CB -0.168 63.230 63.200 0.329 0.000 0.785 496 S HN 0.281 nan 8.310 nan 0.000 0.495 497 I N 1.308 122.129 120.570 0.419 0.000 2.252 497 I HA -0.167 4.004 4.170 0.001 0.000 0.245 497 I C 1.933 178.069 176.117 0.032 0.000 1.102 497 I CA 1.061 62.472 61.300 0.185 0.000 1.385 497 I CB -0.339 37.688 38.000 0.045 0.000 1.064 497 I HN 0.246 nan 8.210 nan 0.000 0.414 498 L N 0.326 121.559 121.223 0.017 0.000 2.083 498 L HA -0.211 4.129 4.340 0.001 0.000 0.209 498 L C 2.646 179.462 176.870 -0.090 0.000 1.083 498 L CA 1.160 55.959 54.840 -0.068 0.000 0.752 498 L CB -0.702 41.329 42.059 -0.047 0.000 0.899 498 L HN 0.197 nan 8.230 nan 0.000 0.433 499 K N 0.392 120.773 120.400 -0.031 0.000 2.057 499 K HA -0.119 4.201 4.320 0.001 0.000 0.206 499 K C 2.021 178.588 176.600 -0.056 0.000 1.050 499 K CA 1.236 57.501 56.287 -0.037 0.000 0.935 499 K CB -0.100 32.395 32.500 -0.009 0.000 0.715 499 K HN 0.140 nan 8.250 nan 0.000 0.439 500 V N 0.886 120.782 119.914 -0.030 0.000 2.295 500 V HA -0.223 3.897 4.120 0.001 0.000 0.246 500 V C 2.542 178.538 176.094 -0.164 0.000 1.049 500 V CA 1.467 63.741 62.300 -0.043 0.000 1.024 500 V CB -0.341 31.508 31.823 0.042 0.000 0.648 500 V HN 0.033 nan 8.190 nan 0.000 0.447 501 V N 0.039 119.783 119.914 -0.283 0.000 2.295 501 V HA -0.313 3.808 4.120 0.001 0.000 0.246 501 V C 2.481 178.144 176.094 -0.718 0.000 1.049 501 V CA 2.430 64.352 62.300 -0.630 0.000 1.024 501 V CB -0.634 30.733 31.823 -0.760 0.000 0.648 501 V HN 0.691 nan 8.190 nan 0.000 0.447 502 E N 0.489 120.450 120.200 -0.398 0.000 2.110 502 E HA -0.289 4.061 4.350 0.001 0.000 0.193 502 E C 2.228 178.799 176.600 -0.048 0.000 0.988 502 E CA 1.665 57.959 56.400 -0.176 0.000 0.804 502 E CB -0.072 29.572 29.700 -0.093 0.000 0.745 502 E HN 0.882 nan 8.360 nan 0.000 0.458 503 E N -0.012 120.150 120.200 -0.063 0.000 2.107 503 E HA -0.190 4.160 4.350 0.001 0.000 0.191 503 E C 1.834 178.459 176.600 0.041 0.000 0.982 503 E CA 0.799 57.199 56.400 0.001 0.000 0.809 503 E CB -0.134 29.562 29.700 -0.006 0.000 0.756 503 E HN 0.161 nan 8.360 nan 0.000 0.459 504 E N 0.454 120.654 120.200 0.001 0.000 2.106 504 E HA -0.136 4.214 4.350 0.001 0.000 0.192 504 E C 1.463 178.243 176.600 0.300 0.000 0.984 504 E CA 0.777 57.235 56.400 0.096 0.000 0.806 504 E CB -0.199 29.527 29.700 0.045 0.000 0.750 504 E HN 0.534 nan 8.360 nan 0.000 0.458 505 W N 1.339 122.688 121.300 0.081 0.000 2.937 505 W HA 0.036 4.696 4.660 -0.001 0.000 0.245 505 W C 1.858 178.436 176.519 0.098 0.000 1.306 505 W CA -0.017 57.402 57.345 0.125 0.000 1.470 505 W CB -0.354 29.183 29.460 0.128 0.000 1.132 505 W HN 0.099 nan 8.180 nan 0.000 0.675 506 Q N -0.432 119.525 119.800 0.262 0.000 2.167 506 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 506 Q C 0.849 176.934 176.000 0.142 0.000 0.970 506 Q CA 1.176 57.078 55.803 0.164 0.000 0.855 506 Q CB 0.015 28.818 28.738 0.107 0.000 0.911 506 Q HN 0.252 nan 8.270 nan 0.000 0.438 507 Q N 0.413 120.304 119.800 0.151 0.000 2.891 507 Q HA 0.167 4.507 4.340 0.001 0.000 0.242 507 Q C 0.704 176.784 176.000 0.132 0.000 0.959 507 Q CA -0.087 55.786 55.803 0.116 0.000 0.707 507 Q CB 0.980 29.771 28.738 0.089 0.000 1.283 507 Q HN 0.366 nan 8.270 nan 0.000 0.480 508 I N -1.688 118.955 120.570 0.123 0.000 3.001 508 I HA 0.067 4.237 4.170 0.001 0.000 0.268 508 I C 0.445 176.607 176.117 0.075 0.000 1.267 508 I CA 0.853 62.216 61.300 0.105 0.000 1.472 508 I CB 0.267 38.269 38.000 0.004 0.000 1.089 508 I HN 0.155 nan 8.210 nan 0.000 0.468 509 D N 2.729 123.171 120.400 0.070 0.000 2.540 509 D HA 0.299 4.939 4.640 0.001 0.000 0.251 509 D C -0.245 176.101 176.300 0.078 0.000 1.159 509 D CA -0.488 53.557 54.000 0.075 0.000 0.974 509 D CB 0.408 41.252 40.800 0.075 0.000 0.996 509 D HN 0.573 nan 8.370 nan 0.000 0.512 510 R N 0.585 121.132 120.500 0.080 0.000 2.817 510 R HA 0.492 4.832 4.340 0.001 0.000 0.268 510 R C -0.669 175.673 176.300 0.069 0.000 1.027 510 R CA -1.002 55.141 56.100 0.073 0.000 0.928 510 R CB 1.013 31.358 30.300 0.075 0.000 1.228 510 R HN -0.039 nan 8.270 nan 0.000 0.469 511 Q N 0.990 120.826 119.800 0.060 0.000 2.352 511 Q HA 0.217 4.558 4.340 0.001 0.000 0.260 511 Q C -0.388 175.647 176.000 0.059 0.000 0.976 511 Q CA -0.221 55.616 55.803 0.056 0.000 0.881 511 Q CB 1.018 29.785 28.738 0.047 0.000 1.235 511 Q HN 0.391 nan 8.270 nan 0.000 0.419 512 L N 3.914 125.172 121.223 0.059 0.000 2.380 512 L HA 0.241 4.581 4.340 0.001 0.000 0.273 512 L C -1.916 174.986 176.870 0.053 0.000 1.138 512 L CA -1.958 52.918 54.840 0.060 0.000 0.832 512 L CB 0.084 42.180 42.059 0.062 0.000 1.124 512 L HN 0.349 nan 8.230 nan 0.000 0.454 513 P HA 0.026 nan 4.420 nan 0.000 0.267 513 P C -0.373 176.957 177.300 0.050 0.000 1.205 513 P CA 0.011 63.140 63.100 0.048 0.000 0.765 513 P CB 0.848 32.577 31.700 0.047 0.000 0.828 514 S N 1.853 117.582 115.700 0.049 0.000 2.580 514 S HA 0.211 4.682 4.470 0.001 0.000 0.274 514 S C 0.886 175.528 174.600 0.069 0.000 1.329 514 S CA -0.558 57.674 58.200 0.053 0.000 1.036 514 S CB 0.165 63.391 63.200 0.043 0.000 0.919 514 S HN 0.320 nan 8.310 nan 0.000 0.515 515 V N 2.280 122.247 119.914 0.088 0.000 3.380 515 V HA 0.497 4.617 4.120 0.001 0.000 0.307 515 V C 1.671 177.838 176.094 0.123 0.000 1.434 515 V CA 0.392 62.784 62.300 0.154 0.000 1.075 515 V CB -0.594 31.338 31.823 0.182 0.000 0.954 515 V HN 0.830 nan 8.190 nan 0.000 0.444 516 A N 0.216 123.079 122.820 0.072 0.000 1.940 516 A HA -0.190 4.130 4.320 0.001 0.000 0.219 516 A C 2.132 179.725 177.584 0.015 0.000 1.176 516 A CA 2.543 54.611 52.037 0.050 0.000 0.631 516 A CB -1.001 18.024 19.000 0.041 0.000 0.814 516 A HN 0.686 nan 8.150 nan 0.000 0.446 517 C N -1.548 117.746 119.300 -0.009 0.000 2.485 517 C HA 0.108 4.568 4.460 0.001 0.000 0.278 517 C C 2.761 177.677 174.990 -0.124 0.000 1.356 517 C CA 0.733 59.723 59.018 -0.046 0.000 1.747 517 C CB -1.050 26.668 27.740 -0.037 0.000 2.001 517 C HN 0.625 nan 8.230 nan 0.000 0.501 518 R N -0.844 119.535 120.500 -0.202 0.000 2.156 518 R HA 0.074 4.415 4.340 0.001 0.000 0.207 518 R C -0.108 175.673 176.300 -0.866 0.000 1.040 518 R CA 0.867 56.661 56.100 -0.510 0.000 1.013 518 R CB -0.017 29.918 30.300 -0.608 0.000 0.931 518 R HN 0.513 nan 8.270 nan 0.000 0.465 519 Y N 0.712 120.867 120.300 -0.243 0.000 2.562 519 Y HA 0.352 4.903 4.550 0.002 0.000 0.363 519 Y C -2.435 173.364 175.900 -0.168 0.000 0.991 519 Y CA -3.119 54.673 58.100 -0.514 0.000 1.121 519 Y CB 0.671 38.952 38.460 -0.299 0.000 1.159 519 Y HN -0.156 nan 8.280 nan 0.000 0.651 520 P HA -0.109 nan 4.420 nan 0.000 0.262 520 P C 0.079 177.542 177.300 0.271 0.000 1.182 520 P CA 0.231 63.425 63.100 0.156 0.000 0.761 520 P CB 0.995 32.755 31.700 0.101 0.000 0.795 521 V N 4.426 124.432 119.914 0.153 0.000 2.479 521 V HA 0.019 4.139 4.120 0.001 0.000 0.281 521 V C 0.385 176.511 176.094 0.053 0.000 1.031 521 V CA 0.558 62.925 62.300 0.110 0.000 1.038 521 V CB -0.014 31.856 31.823 0.078 0.000 0.981 521 V HN 0.478 nan 8.190 nan 0.000 0.478 522 S N 5.997 121.700 115.700 0.005 0.000 3.812 522 S HA 0.503 4.974 4.470 0.001 0.000 0.195 522 S C -0.130 174.454 174.600 -0.027 0.000 1.460 522 S CA 0.314 58.489 58.200 -0.042 0.000 1.052 522 S CB -0.783 62.339 63.200 -0.129 0.000 1.385 522 S HN 1.455 nan 8.310 nan 0.000 0.490 523 S N 0.126 115.822 115.700 -0.005 0.000 2.687 523 S HA 0.056 4.527 4.470 0.001 0.000 0.278 523 S C 0.093 174.699 174.600 0.010 0.000 0.828 523 S CA -0.871 57.329 58.200 -0.000 0.000 1.121 523 S CB -0.349 62.850 63.200 -0.003 0.000 1.403 523 S HN 0.064 nan 8.310 nan 0.000 0.456 524 I N 1.243 121.819 120.570 0.010 0.000 2.500 524 I HA 0.020 4.191 4.170 0.001 0.000 0.252 524 I C 2.453 178.580 176.117 0.017 0.000 1.142 524 I CA 1.315 62.623 61.300 0.013 0.000 1.451 524 I CB -1.772 36.234 38.000 0.010 0.000 1.093 524 I HN 0.822 nan 8.210 nan 0.000 0.430 525 E N 1.588 121.797 120.200 0.015 0.000 2.047 525 E HA -0.138 4.212 4.350 0.001 0.000 0.191 525 E C 2.411 179.026 176.600 0.024 0.000 0.987 525 E CA 1.427 57.837 56.400 0.018 0.000 0.799 525 E CB -0.120 29.588 29.700 0.014 0.000 0.752 525 E HN 0.455 nan 8.360 nan 0.000 0.449 526 A N 1.578 124.412 122.820 0.023 0.000 1.902 526 A HA -0.142 4.178 4.320 0.001 0.000 0.217 526 A C 2.417 180.027 177.584 0.042 0.000 1.181 526 A CA 1.725 53.780 52.037 0.030 0.000 0.623 526 A CB -0.784 18.230 19.000 0.023 0.000 0.818 526 A HN 0.295 nan 8.150 nan 0.000 0.443 527 A N 0.995 123.838 122.820 0.038 0.000 1.892 527 A HA -0.257 4.063 4.320 0.001 0.000 0.218 527 A C 2.236 179.849 177.584 0.048 0.000 1.188 527 A CA 2.289 54.352 52.037 0.044 0.000 0.631 527 A CB -0.628 18.392 19.000 0.034 0.000 0.822 527 A HN 0.757 nan 8.150 nan 0.000 0.447 528 R N -0.471 120.052 120.500 0.040 0.000 2.075 528 R HA 0.061 4.402 4.340 0.001 0.000 0.232 528 R C 1.854 178.189 176.300 0.058 0.000 1.126 528 R CA 1.797 57.920 56.100 0.038 0.000 0.963 528 R CB -0.675 29.642 30.300 0.027 0.000 0.858 528 R HN 0.434 nan 8.270 nan 0.000 0.435 529 I N 1.013 121.623 120.570 0.067 0.000 2.614 529 I HA -0.158 4.012 4.170 0.001 0.000 0.258 529 I C 1.864 178.073 176.117 0.154 0.000 1.189 529 I CA 0.981 62.339 61.300 0.096 0.000 1.462 529 I CB 0.031 38.072 38.000 0.067 0.000 1.092 529 I HN 0.217 nan 8.210 nan 0.000 0.442 530 L N -0.279 121.023 121.223 0.132 0.000 2.307 530 L HA 0.034 4.375 4.340 0.001 0.000 0.211 530 L C 1.408 178.427 176.870 0.248 0.000 1.099 530 L CA -0.069 54.869 54.840 0.164 0.000 0.816 530 L CB -0.288 41.830 42.059 0.098 0.000 0.952 530 L HN 0.208 nan 8.230 nan 0.000 0.455 531 S N -0.137 115.658 115.700 0.158 0.000 2.585 531 S HA 0.239 4.709 4.470 0.001 0.000 0.273 531 S C 0.139 174.749 174.600 0.016 0.000 1.339 531 S CA -0.852 57.407 58.200 0.100 0.000 1.028 531 S CB 1.199 64.421 63.200 0.036 0.000 0.906 531 S HN -0.071 nan 8.310 nan 0.000 0.528 532 V N 4.819 124.685 119.914 -0.081 0.000 2.493 532 V HA 0.154 4.274 4.120 0.001 0.000 0.292 532 V C -1.411 174.465 176.094 -0.364 0.000 1.016 532 V CA -1.066 60.999 62.300 -0.393 0.000 1.097 532 V CB -0.640 31.077 31.823 -0.178 0.000 0.947 532 V HN 0.830 nan 8.190 nan 0.000 0.479 533 P HA 0.174 nan 4.420 nan 0.000 0.268 533 P C -0.493 176.697 177.300 -0.183 0.000 1.204 533 P CA -0.241 62.696 63.100 -0.272 0.000 0.768 533 P CB 0.768 32.311 31.700 -0.262 0.000 0.842 534 K N 1.222 121.557 120.400 -0.110 0.000 2.098 534 K HA 0.347 4.667 4.320 0.001 0.000 0.257 534 K C -0.249 176.316 176.600 -0.059 0.000 0.999 534 K CA -0.994 55.247 56.287 -0.076 0.000 0.924 534 K CB 0.729 33.199 32.500 -0.051 0.000 1.028 534 K HN 0.184 nan 8.250 nan 0.000 0.466 535 V N 3.185 123.071 119.914 -0.046 0.000 2.427 535 V HA -0.020 4.100 4.120 0.001 0.000 0.268 535 V C -0.497 175.587 176.094 -0.017 0.000 1.046 535 V CA -0.365 61.917 62.300 -0.030 0.000 0.970 535 V CB 0.265 32.072 31.823 -0.026 0.000 1.001 535 V HN 0.690 nan 8.190 nan 0.000 0.476 536 D N 3.927 124.322 120.400 -0.009 0.000 2.571 536 D HA -0.043 4.598 4.640 0.001 0.000 0.231 536 D C 0.982 177.291 176.300 0.014 0.000 1.133 536 D CA 0.227 54.229 54.000 0.003 0.000 0.862 536 D CB 0.550 41.357 40.800 0.012 0.000 1.179 536 D HN 0.507 nan 8.370 nan 0.000 0.474 537 D N 2.303 122.709 120.400 0.010 0.000 2.182 537 D HA -0.155 4.486 4.640 0.001 0.000 0.201 537 D C 1.532 177.849 176.300 0.029 0.000 0.986 537 D CA 1.076 55.082 54.000 0.009 0.000 0.847 537 D CB 0.084 40.884 40.800 -0.001 0.000 0.942 537 D HN 0.480 nan 8.370 nan 0.000 0.467 538 E N 0.423 120.653 120.200 0.051 0.000 2.058 538 E HA -0.143 4.207 4.350 0.001 0.000 0.194 538 E C 2.181 178.900 176.600 0.197 0.000 0.997 538 E CA 0.603 57.067 56.400 0.108 0.000 0.801 538 E CB -0.043 29.721 29.700 0.108 0.000 0.746 538 E HN 0.248 nan 8.360 nan 0.000 0.450 539 I N 0.329 120.982 120.570 0.138 0.000 2.252 539 I HA -0.190 3.981 4.170 0.001 0.000 0.245 539 I C 2.203 178.404 176.117 0.139 0.000 1.102 539 I CA 1.120 62.508 61.300 0.148 0.000 1.385 539 I CB -0.867 37.169 38.000 0.060 0.000 1.064 539 I HN 0.171 nan 8.210 nan 0.000 0.414 540 L N 0.540 121.806 121.223 0.071 0.000 2.131 540 L HA -0.128 4.213 4.340 0.001 0.000 0.210 540 L C 2.606 179.488 176.870 0.021 0.000 1.092 540 L CA 1.286 56.148 54.840 0.036 0.000 0.759 540 L CB -0.987 41.076 42.059 0.007 0.000 0.903 540 L HN 0.281 nan 8.230 nan 0.000 0.435 541 G N -0.455 108.346 108.800 0.002 0.000 2.432 541 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 541 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 541 G C 1.130 175.911 174.900 -0.198 0.000 1.135 541 G CA 0.307 45.329 45.100 -0.129 0.000 0.767 541 G HN 0.312 nan 8.290 nan 0.000 0.550 542 F N 0.011 119.952 119.950 -0.014 0.000 2.693 542 F HA 0.439 4.967 4.527 0.001 0.000 0.303 542 F C 1.689 177.480 175.800 -0.015 0.000 1.143 542 F CA -0.020 57.971 58.000 -0.014 0.000 1.389 542 F CB 0.306 39.299 39.000 -0.013 0.000 1.060 542 F HN 0.084 nan 8.300 nan 0.000 0.535 543 I N -2.856 117.776 120.570 0.103 0.000 4.033 543 I HA 0.023 4.194 4.170 0.001 0.000 0.296 543 I C 1.251 177.379 176.117 0.017 0.000 1.210 543 I CA 0.194 61.529 61.300 0.058 0.000 1.341 543 I CB -0.025 38.000 38.000 0.042 0.000 1.369 543 I HN -0.234 nan 8.210 nan 0.000 0.453 557 T N -0.766 113.790 114.554 0.003 0.000 3.308 557 T HA 0.113 4.464 4.350 0.001 0.000 0.255 557 T C 1.313 176.007 174.700 -0.011 0.000 1.162 557 T CA 0.326 62.429 62.100 0.006 0.000 1.031 557 T CB -0.003 68.865 68.868 0.001 0.000 0.973 557 T HN 0.161 nan 8.240 nan 0.000 0.544 558 E N 2.208 122.396 120.200 -0.021 0.000 2.153 558 E HA -0.139 4.212 4.350 0.001 0.000 0.194 558 E C 2.409 178.963 176.600 -0.076 0.000 0.988 558 E CA 1.468 57.842 56.400 -0.044 0.000 0.811 558 E CB -0.211 29.465 29.700 -0.039 0.000 0.746 558 E HN 0.803 nan 8.360 nan 0.000 0.466 559 S N 0.050 115.718 115.700 -0.054 0.000 2.368 559 S HA -0.181 4.290 4.470 0.001 0.000 0.225 559 S C 2.520 177.057 174.600 -0.104 0.000 1.030 559 S CA 1.208 59.356 58.200 -0.087 0.000 0.999 559 S CB -1.018 62.202 63.200 0.032 0.000 0.844 559 S HN 0.421 nan 8.310 nan 0.000 0.459 560 C N 2.367 121.667 119.300 0.000 0.000 2.432 560 C HA -0.112 4.348 4.460 0.001 0.000 0.277 560 C C 2.348 177.294 174.990 -0.073 0.000 1.249 560 C CA 1.527 60.553 59.018 0.014 0.000 1.725 560 C CB -1.658 26.113 27.740 0.053 0.000 2.028 560 C HN 0.563 nan 8.230 nan 0.000 0.477 561 D N 0.395 120.750 120.400 -0.075 0.000 2.158 561 D HA -0.139 4.502 4.640 0.001 0.000 0.197 561 D C 2.309 178.532 176.300 -0.129 0.000 0.995 561 D CA 1.387 55.337 54.000 -0.083 0.000 0.846 561 D CB -0.307 40.454 40.800 -0.066 0.000 0.941 561 D HN 0.622 nan 8.370 nan 0.000 0.456 562 K N -0.595 119.678 120.400 -0.212 0.000 2.057 562 K HA -0.085 4.236 4.320 0.001 0.000 0.206 562 K C 2.094 178.507 176.600 -0.311 0.000 1.050 562 K CA 0.784 56.909 56.287 -0.270 0.000 0.935 562 K CB -0.071 32.219 32.500 -0.350 0.000 0.715 562 K HN 0.301 nan 8.250 nan 0.000 0.439 563 H N 0.557 119.451 119.070 -0.293 0.000 2.389 563 H HA -0.054 4.503 4.556 0.001 0.000 0.299 563 H C 2.091 177.255 175.328 -0.273 0.000 1.081 563 H CA 0.910 56.680 56.048 -0.464 0.000 1.345 563 H CB 0.006 29.025 29.762 -1.237 0.000 1.393 563 H HN 0.050 nan 8.280 nan 0.000 0.520 564 L N 0.761 121.936 121.223 -0.080 0.000 2.056 564 L HA -0.150 4.190 4.340 0.001 0.000 0.207 564 L C 2.239 179.099 176.870 -0.016 0.000 1.078 564 L CA 1.590 56.421 54.840 -0.014 0.000 0.749 564 L CB -1.069 40.985 42.059 -0.008 0.000 0.901 564 L HN 0.221 nan 8.230 nan 0.000 0.433 565 D N -0.195 120.178 120.400 -0.045 0.000 2.117 565 D HA -0.222 4.418 4.640 0.001 0.000 0.197 565 D C 2.207 178.494 176.300 -0.022 0.000 0.987 565 D CA 0.943 54.921 54.000 -0.037 0.000 0.829 565 D CB 0.100 40.865 40.800 -0.057 0.000 0.961 565 D HN 0.121 nan 8.370 nan 0.000 0.460 566 L N 0.419 121.625 121.223 -0.028 0.000 2.017 566 L HA -0.039 4.301 4.340 0.001 0.000 0.208 566 L C 2.175 179.065 176.870 0.033 0.000 1.073 566 L CA 2.254 57.095 54.840 0.002 0.000 0.745 566 L CB -1.051 41.013 42.059 0.009 0.000 0.894 566 L HN 0.072 nan 8.230 nan 0.000 0.432 567 A N -0.402 122.444 122.820 0.043 0.000 1.883 567 A HA -0.202 4.118 4.320 0.001 0.000 0.217 567 A C 2.276 179.892 177.584 0.052 0.000 1.186 567 A CA 2.200 54.271 52.037 0.057 0.000 0.624 567 A CB -1.043 17.999 19.000 0.070 0.000 0.822 567 A HN 0.518 nan 8.150 nan 0.000 0.444 568 L N -1.000 120.249 121.223 0.044 0.000 2.083 568 L HA -0.231 4.110 4.340 0.001 0.000 0.209 568 L C 2.705 179.623 176.870 0.081 0.000 1.083 568 L CA 1.106 55.980 54.840 0.057 0.000 0.752 568 L CB -0.593 41.489 42.059 0.040 0.000 0.899 568 L HN 0.505 nan 8.230 nan 0.000 0.433 569 C N -0.413 118.918 119.300 0.053 0.000 2.446 569 C HA -0.112 4.348 4.460 0.001 0.000 0.277 569 C C 2.943 177.995 174.990 0.104 0.000 1.275 569 C CA 0.571 59.622 59.018 0.054 0.000 1.727 569 C CB -0.863 26.883 27.740 0.009 0.000 2.010 569 C HN 0.426 nan 8.230 nan 0.000 0.486 570 R N 0.681 121.231 120.500 0.084 0.000 2.092 570 R HA -0.096 4.244 4.340 0.001 0.000 0.231 570 R C 2.336 178.695 176.300 0.099 0.000 1.119 570 R CA 1.574 57.727 56.100 0.088 0.000 0.970 570 R CB -0.439 29.905 30.300 0.073 0.000 0.864 570 R HN 0.486 nan 8.270 nan 0.000 0.440 571 S N 0.385 116.143 115.700 0.096 0.000 2.368 571 S HA -0.200 4.271 4.470 0.001 0.000 0.225 571 S C 1.631 176.286 174.600 0.092 0.000 1.030 571 S CA 1.247 59.496 58.200 0.080 0.000 0.999 571 S CB -0.405 62.836 63.200 0.069 0.000 0.844 571 S HN 0.396 nan 8.310 nan 0.000 0.459 572 Y N 1.864 122.174 120.300 0.017 0.000 2.181 572 Y HA -0.145 4.405 4.550 0.001 0.000 0.288 572 Y C 2.571 178.481 175.900 0.017 0.000 1.146 572 Y CA 1.914 60.023 58.100 0.015 0.000 1.164 572 Y CB -0.150 38.317 38.460 0.012 0.000 0.982 572 Y HN 0.269 nan 8.280 nan 0.000 0.515 573 E N -0.198 120.158 120.200 0.261 0.000 2.072 573 E HA -0.213 4.137 4.350 0.001 0.000 0.191 573 E C 2.239 178.885 176.600 0.076 0.000 0.985 573 E CA 0.941 57.449 56.400 0.179 0.000 0.801 573 E CB -0.245 29.538 29.700 0.139 0.000 0.750 573 E HN 0.561 nan 8.360 nan 0.000 0.452 574 A N 1.061 123.915 122.820 0.057 0.000 1.898 574 A HA -0.067 4.254 4.320 0.001 0.000 0.216 574 A C 2.336 179.912 177.584 -0.013 0.000 1.181 574 A CA 1.653 53.708 52.037 0.030 0.000 0.620 574 A CB -0.593 18.434 19.000 0.046 0.000 0.819 574 A HN 0.386 nan 8.150 nan 0.000 0.442 575 A N -0.230 122.560 122.820 -0.049 0.000 1.930 575 A HA 0.242 4.563 4.320 0.001 0.000 0.217 575 A C 2.463 179.967 177.584 -0.133 0.000 1.175 575 A CA 1.798 53.772 52.037 -0.105 0.000 0.627 575 A CB -0.883 18.020 19.000 -0.162 0.000 0.815 575 A HN 0.974 nan 8.150 nan 0.000 0.443 576 A N -0.441 122.290 122.820 -0.148 0.000 1.902 576 A HA -0.063 4.257 4.320 0.001 0.000 0.217 576 A C 2.439 180.001 177.584 -0.036 0.000 1.181 576 A CA 2.040 54.016 52.037 -0.102 0.000 0.623 576 A CB -0.837 18.157 19.000 -0.011 0.000 0.818 576 A HN 0.438 nan 8.150 nan 0.000 0.443 577 S N -0.085 115.604 115.700 -0.018 0.000 2.368 577 S HA -0.046 4.425 4.470 0.001 0.000 0.225 577 S C 2.313 176.872 174.600 -0.069 0.000 1.030 577 S CA 1.181 59.371 58.200 -0.017 0.000 0.999 577 S CB -0.483 62.717 63.200 -0.001 0.000 0.844 577 S HN 0.801 nan 8.310 nan 0.000 0.459 578 A N 1.502 124.275 122.820 -0.077 0.000 1.933 578 A HA -0.063 4.257 4.320 0.001 0.000 0.218 578 A C 2.083 179.611 177.584 -0.094 0.000 1.175 578 A CA 1.341 53.316 52.037 -0.103 0.000 0.628 578 A CB -0.642 18.310 19.000 -0.080 0.000 0.814 578 A HN 0.428 nan 8.150 nan 0.000 0.444 579 L N -0.225 120.956 121.223 -0.071 0.000 2.093 579 L HA -0.124 4.217 4.340 0.001 0.000 0.208 579 L C 2.242 179.103 176.870 -0.016 0.000 1.085 579 L CA 2.411 57.222 54.840 -0.049 0.000 0.755 579 L CB -1.254 40.772 42.059 -0.055 0.000 0.904 579 L HN 0.563 nan 8.230 nan 0.000 0.435 580 Q N -0.587 119.212 119.800 -0.002 0.000 2.084 580 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 580 Q C 2.264 178.319 176.000 0.092 0.000 0.978 580 Q CA 2.259 58.106 55.803 0.074 0.000 0.844 580 Q CB -0.113 28.679 28.738 0.091 0.000 0.898 580 Q HN 0.632 nan 8.270 nan 0.000 0.426 581 I N 0.115 120.612 120.570 -0.121 0.000 2.179 581 I HA -0.274 3.897 4.170 0.001 0.000 0.242 581 I C 2.362 178.440 176.117 -0.065 0.000 1.088 581 I CA 0.996 62.086 61.300 -0.350 0.000 1.357 581 I CB -0.382 37.225 38.000 -0.656 0.000 1.051 581 I HN 0.210 nan 8.210 nan 0.000 0.409 582 A N 0.725 123.515 122.820 -0.049 0.000 1.933 582 A HA -0.178 4.143 4.320 0.001 0.000 0.218 582 A C 2.542 180.164 177.584 0.064 0.000 1.175 582 A CA 1.858 53.895 52.037 0.001 0.000 0.628 582 A CB -0.843 18.142 19.000 -0.024 0.000 0.814 582 A HN 0.438 nan 8.150 nan 0.000 0.444 583 A N -1.243 121.620 122.820 0.072 0.000 1.902 583 A HA -0.221 4.100 4.320 0.001 0.000 0.217 583 A C 2.102 179.746 177.584 0.100 0.000 1.181 583 A CA 1.628 53.705 52.037 0.066 0.000 0.623 583 A CB -0.955 18.067 19.000 0.038 0.000 0.818 583 A HN 0.689 nan 8.150 nan 0.000 0.443 584 H N -0.717 118.445 119.070 0.153 0.000 2.357 584 H HA -0.086 4.470 4.556 0.001 0.000 0.301 584 H C 2.310 177.826 175.328 0.314 0.000 1.082 584 H CA 1.908 58.112 56.048 0.259 0.000 1.342 584 H CB -0.240 29.782 29.762 0.432 0.000 1.389 584 H HN 0.472 nan 8.280 nan 0.000 0.511 585 T N 0.805 115.579 114.554 0.368 0.000 2.720 585 T HA -0.154 4.197 4.350 0.001 0.000 0.268 585 T C 2.278 177.090 174.700 0.188 0.000 1.037 585 T CA 1.163 63.431 62.100 0.279 0.000 1.144 585 T CB -0.395 68.569 68.868 0.160 0.000 0.864 585 T HN 0.439 nan 8.240 nan 0.000 0.444 586 A N 1.114 124.023 122.820 0.148 0.000 1.883 586 A HA -0.088 4.233 4.320 0.001 0.000 0.217 586 A C 2.034 179.685 177.584 0.112 0.000 1.186 586 A CA 1.709 53.806 52.037 0.100 0.000 0.624 586 A CB -1.061 17.987 19.000 0.079 0.000 0.822 586 A HN 0.528 nan 8.150 nan 0.000 0.444 587 F N 0.685 120.634 119.950 -0.002 0.000 2.102 587 F HA -0.157 4.370 4.527 0.001 0.000 0.298 587 F C 2.186 177.973 175.800 -0.021 0.000 1.105 587 F CA 2.079 60.062 58.000 -0.028 0.000 1.239 587 F CB -0.274 38.683 39.000 -0.072 0.000 0.991 587 F HN 0.028 nan 8.300 nan 0.000 0.474 588 V N 0.678 120.660 119.914 0.113 0.000 2.358 588 V HA -0.276 3.845 4.120 0.001 0.000 0.246 588 V C 2.784 178.832 176.094 -0.076 0.000 1.047 588 V CA 1.690 63.970 62.300 -0.033 0.000 1.035 588 V CB -1.563 30.288 31.823 0.047 0.000 0.658 588 V HN 0.505 nan 8.190 nan 0.000 0.452 589 A N -0.538 122.278 122.820 -0.007 0.000 1.908 589 A HA -0.236 4.085 4.320 0.001 0.000 0.218 589 A C 2.338 179.880 177.584 -0.070 0.000 1.181 589 A CA 1.830 53.857 52.037 -0.017 0.000 0.627 589 A CB -0.441 18.565 19.000 0.010 0.000 0.818 589 A HN 0.378 nan 8.150 nan 0.000 0.445 590 K N 0.305 120.638 120.400 -0.112 0.000 2.025 590 K HA -0.118 4.202 4.320 0.001 0.000 0.207 590 K C 2.569 179.048 176.600 -0.201 0.000 1.049 590 K CA 1.700 57.898 56.287 -0.148 0.000 0.933 590 K CB -0.625 31.776 32.500 -0.165 0.000 0.714 590 K HN 0.687 nan 8.250 nan 0.000 0.438 591 S N 1.556 117.062 115.700 -0.323 0.000 2.368 591 S HA -0.160 4.310 4.470 0.001 0.000 0.225 591 S C 2.066 176.568 174.600 -0.163 0.000 1.030 591 S CA 1.163 59.184 58.200 -0.299 0.000 0.999 591 S CB -0.601 62.344 63.200 -0.425 0.000 0.844 591 S HN 0.224 nan 8.310 nan 0.000 0.459 592 L N 1.790 122.935 121.223 -0.129 0.000 2.079 592 L HA -0.078 4.262 4.340 0.001 0.000 0.210 592 L C 2.673 179.511 176.870 -0.053 0.000 1.081 592 L CA 2.253 57.053 54.840 -0.067 0.000 0.752 592 L CB -1.327 40.708 42.059 -0.041 0.000 0.896 592 L HN 0.528 nan 8.230 nan 0.000 0.433 593 Q N -0.854 118.909 119.800 -0.063 0.000 2.050 593 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 593 Q C 2.184 178.155 176.000 -0.048 0.000 0.980 593 Q CA 1.870 57.644 55.803 -0.047 0.000 0.840 593 Q CB -0.228 28.480 28.738 -0.049 0.000 0.898 593 Q HN 0.663 nan 8.270 nan 0.000 0.424 594 A N 0.785 123.565 122.820 -0.067 0.000 1.902 594 A HA -0.219 4.101 4.320 0.001 0.000 0.217 594 A C 1.651 179.208 177.584 -0.044 0.000 1.181 594 A CA 1.837 53.839 52.037 -0.058 0.000 0.623 594 A CB -0.641 18.313 19.000 -0.077 0.000 0.818 594 A HN 0.448 nan 8.150 nan 0.000 0.443 595 D N 0.005 120.377 120.400 -0.047 0.000 2.117 595 D HA -0.108 4.532 4.640 0.001 0.000 0.197 595 D C 1.810 178.100 176.300 -0.017 0.000 0.987 595 D CA 1.046 55.028 54.000 -0.030 0.000 0.829 595 D CB -0.340 40.444 40.800 -0.027 0.000 0.961 595 D HN 0.528 nan 8.370 nan 0.000 0.460 596 I N 0.588 121.148 120.570 -0.016 0.000 2.179 596 I HA -0.261 3.910 4.170 0.001 0.000 0.242 596 I C 2.324 178.436 176.117 -0.009 0.000 1.088 596 I CA 0.853 62.148 61.300 -0.007 0.000 1.357 596 I CB -0.125 37.871 38.000 -0.006 0.000 1.051 596 I HN -0.094 nan 8.210 nan 0.000 0.409 597 S N -0.078 115.613 115.700 -0.014 0.000 2.356 597 S HA -0.282 4.188 4.470 0.001 0.000 0.223 597 S C 1.936 176.529 174.600 -0.011 0.000 1.032 597 S CA 1.394 59.586 58.200 -0.013 0.000 1.005 597 S CB -0.345 62.845 63.200 -0.017 0.000 0.867 597 S HN 0.453 nan 8.310 nan 0.000 0.449 598 Q N 0.774 120.566 119.800 -0.013 0.000 2.030 598 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 598 Q C 2.300 178.296 176.000 -0.007 0.000 0.986 598 Q CA 1.618 57.415 55.803 -0.011 0.000 0.843 598 Q CB -0.358 28.372 28.738 -0.013 0.000 0.904 598 Q HN 0.568 nan 8.270 nan 0.000 0.420 599 A N 0.580 123.397 122.820 -0.005 0.000 1.933 599 A HA -0.135 4.186 4.320 0.001 0.000 0.218 599 A C 2.256 179.839 177.584 -0.002 0.000 1.175 599 A CA 1.704 53.739 52.037 -0.002 0.000 0.628 599 A CB -0.933 18.068 19.000 0.001 0.000 0.814 599 A HN 0.563 nan 8.150 nan 0.000 0.444 600 A N -0.597 122.222 122.820 -0.003 0.000 1.908 600 A HA -0.248 4.073 4.320 0.001 0.000 0.218 600 A C 2.111 179.693 177.584 -0.003 0.000 1.181 600 A CA 1.752 53.787 52.037 -0.003 0.000 0.627 600 A CB -0.625 18.372 19.000 -0.004 0.000 0.818 600 A HN 0.658 nan 8.150 nan 0.000 0.445 601 Q N -0.838 118.959 119.800 -0.004 0.000 2.170 601 Q HA -0.127 4.213 4.340 0.001 0.000 0.203 601 Q C 1.926 177.924 176.000 -0.003 0.000 0.976 601 Q CA 1.182 56.983 55.803 -0.004 0.000 0.858 601 Q CB -0.231 28.504 28.738 -0.005 0.000 0.907 601 Q HN 0.617 nan 8.270 nan 0.000 0.433 602 I N 0.434 121.002 120.570 -0.003 0.000 2.193 602 I HA -0.201 3.969 4.170 0.001 0.000 0.240 602 I C 2.233 178.349 176.117 -0.002 0.000 1.084 602 I CA 1.196 62.494 61.300 -0.002 0.000 1.365 602 I CB -0.985 37.014 38.000 -0.002 0.000 1.064 602 I HN 0.226 nan 8.210 nan 0.000 0.410 603 I N 0.873 121.442 120.570 -0.002 0.000 2.264 603 I HA -0.343 3.828 4.170 0.001 0.000 0.248 603 I C 2.444 178.560 176.117 -0.001 0.000 1.111 603 I CA 1.373 62.672 61.300 -0.001 0.000 1.382 603 I CB -0.425 37.574 38.000 -0.001 0.000 1.060 603 I HN 0.404 nan 8.210 nan 0.000 0.418 604 N N 0.551 119.250 118.700 -0.002 0.000 2.171 604 N HA -0.096 4.644 4.740 0.001 0.000 0.184 604 N C 0.773 176.282 175.510 -0.001 0.000 1.021 604 N CA 0.758 53.807 53.050 -0.002 0.000 0.854 604 N CB 0.175 38.661 38.487 -0.002 0.000 0.994 604 N HN 0.135 nan 8.380 nan 0.000 0.426 605 S N 1.664 117.363 115.700 -0.001 0.000 4.117 605 S HA 0.208 4.678 4.470 0.001 0.000 0.191 605 S C -0.591 174.009 174.600 -0.001 0.000 1.308 605 S CA 0.723 58.922 58.200 -0.001 0.000 0.906 605 S CB -1.281 61.918 63.200 -0.001 0.000 1.565 605 S HN 0.535 nan 8.310 nan 0.000 0.439 606 D N 2.329 122.728 120.400 -0.001 0.000 5.148 606 D HA -0.089 4.551 4.640 0.001 0.000 0.234 606 D C -2.242 174.058 176.300 -0.000 0.000 1.348 606 D CA -0.330 53.670 54.000 -0.000 0.000 1.228 606 D CB -1.405 39.395 40.800 -0.000 0.000 0.664 606 D HN 0.329 nan 8.370 nan 0.000 0.328 607 P HA 0.332 nan 4.420 nan 0.000 0.252 607 P C 0.100 177.400 177.300 0.001 0.000 1.635 607 P CA 0.453 63.553 63.100 0.000 0.000 1.206 607 P CB 0.245 31.945 31.700 0.000 0.000 1.911 608 S N 0.296 115.997 115.700 0.001 0.000 2.658 608 S HA 0.032 4.502 4.470 0.001 0.000 0.277 608 S C 0.713 175.314 174.600 0.001 0.000 1.078 608 S CA -0.195 58.006 58.200 0.001 0.000 1.124 608 S CB 0.197 63.397 63.200 0.001 0.000 1.016 608 S HN 0.340 nan 8.310 nan 0.000 0.543 609 D N 3.094 123.495 120.400 0.001 0.000 2.663 609 D HA 0.373 5.013 4.640 0.001 0.000 0.243 609 D C 1.435 177.736 176.300 0.001 0.000 1.218 609 D CA 0.208 54.208 54.000 0.000 0.000 0.846 609 D CB 0.217 41.017 40.800 0.000 0.000 1.014 609 D HN 0.367 nan 8.370 nan 0.000 0.476 610 A N 0.863 123.683 122.820 0.001 0.000 1.903 610 A HA -0.288 4.033 4.320 0.001 0.000 0.219 610 A C 2.188 179.773 177.584 0.001 0.000 1.191 610 A CA 1.257 53.294 52.037 0.001 0.000 0.638 610 A CB -0.237 18.765 19.000 0.003 0.000 0.823 610 A HN 0.131 nan 8.150 nan 0.000 0.451 611 Q N -0.740 119.061 119.800 0.001 0.000 2.133 611 Q HA -0.286 4.054 4.340 0.001 0.000 0.208 611 Q C 2.189 178.190 176.000 0.001 0.000 0.991 611 Q CA 2.226 58.030 55.803 0.001 0.000 0.867 611 Q CB -0.486 28.253 28.738 0.001 0.000 0.911 611 Q HN 0.924 nan 8.270 nan 0.000 0.417 612 Q N -0.519 119.281 119.800 0.001 0.000 1.990 612 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 612 Q C 1.974 177.975 176.000 0.001 0.000 0.980 612 Q CA 1.456 57.259 55.803 0.001 0.000 0.832 612 Q CB -0.130 28.609 28.738 0.001 0.000 0.897 612 Q HN 0.340 nan 8.270 nan 0.000 0.427 613 A N 0.846 123.666 122.820 0.001 0.000 1.940 613 A HA -0.165 4.155 4.320 0.001 0.000 0.219 613 A C 2.049 179.634 177.584 0.001 0.000 1.176 613 A CA 1.250 53.287 52.037 0.001 0.000 0.631 613 A CB -0.729 18.271 19.000 -0.000 0.000 0.814 613 A HN 0.493 nan 8.150 nan 0.000 0.446 614 L N -1.216 120.007 121.223 -0.001 0.000 2.217 614 L HA -0.125 4.216 4.340 0.001 0.000 0.211 614 L C 2.752 179.621 176.870 -0.002 0.000 1.107 614 L CA 1.414 56.252 54.840 -0.004 0.000 0.783 614 L CB -0.407 41.650 42.059 -0.004 0.000 0.919 614 L HN 0.536 nan 8.230 nan 0.000 0.442 615 R N 1.032 121.534 120.500 0.002 0.000 2.062 615 R HA -0.121 4.220 4.340 0.001 0.000 0.229 615 R C 2.253 178.560 176.300 0.011 0.000 1.128 615 R CA 1.299 57.403 56.100 0.006 0.000 0.960 615 R CB -0.183 30.120 30.300 0.005 0.000 0.855 615 R HN 0.254 nan 8.270 nan 0.000 0.432 616 I N 1.161 121.737 120.570 0.009 0.000 2.286 616 I HA -0.281 3.890 4.170 0.001 0.000 0.248 616 I C 2.162 178.292 176.117 0.021 0.000 1.115 616 I CA 1.119 62.426 61.300 0.011 0.000 1.392 616 I CB -0.197 37.805 38.000 0.005 0.000 1.065 616 I HN 0.244 nan 8.210 nan 0.000 0.418 617 L N 0.374 121.610 121.223 0.021 0.000 2.141 617 L HA -0.189 4.152 4.340 0.001 0.000 0.209 617 L C 2.255 179.163 176.870 0.064 0.000 1.094 617 L CA 1.140 56.003 54.840 0.037 0.000 0.763 617 L CB -0.676 41.394 42.059 0.019 0.000 0.908 617 L HN 0.321 nan 8.230 nan 0.000 0.437 618 N N 0.481 119.205 118.700 0.040 0.000 2.166 618 N HA -0.165 4.576 4.740 0.001 0.000 0.186 618 N C 1.955 177.530 175.510 0.109 0.000 1.019 618 N CA 1.258 54.341 53.050 0.054 0.000 0.856 618 N CB 0.089 38.587 38.487 0.020 0.000 0.993 618 N HN 0.132 nan 8.380 nan 0.000 0.426 619 R N -0.762 119.782 120.500 0.072 0.000 2.075 619 R HA -0.066 4.275 4.340 0.001 0.000 0.232 619 R C 2.177 178.521 176.300 0.073 0.000 1.126 619 R CA 1.779 57.917 56.100 0.062 0.000 0.963 619 R CB -0.727 29.591 30.300 0.029 0.000 0.858 619 R HN 0.497 nan 8.270 nan 0.000 0.435 620 T N -1.684 112.916 114.554 0.076 0.000 2.788 620 T HA -0.218 4.132 4.350 0.001 0.000 0.268 620 T C 1.857 176.622 174.700 0.108 0.000 1.044 620 T CA 1.041 63.182 62.100 0.069 0.000 1.139 620 T CB -0.547 68.355 68.868 0.057 0.000 0.867 620 T HN 0.292 nan 8.240 nan 0.000 0.454 621 Y N 2.516 122.828 120.300 0.021 0.000 2.181 621 Y HA -0.098 4.453 4.550 0.001 0.000 0.288 621 Y C 2.188 178.116 175.900 0.046 0.000 1.146 621 Y CA 1.780 59.899 58.100 0.031 0.000 1.164 621 Y CB -0.616 37.859 38.460 0.026 0.000 0.982 621 Y HN 0.361 nan 8.280 nan 0.000 0.515 622 D N -0.276 120.214 120.400 0.150 0.000 2.117 622 D HA -0.167 4.474 4.640 0.001 0.000 0.198 622 D C 2.198 178.533 176.300 0.059 0.000 0.982 622 D CA 1.448 55.501 54.000 0.088 0.000 0.828 622 D CB -0.372 40.496 40.800 0.113 0.000 0.967 622 D HN 0.367 nan 8.370 nan 0.000 0.464 623 A N 0.476 123.324 122.820 0.046 0.000 1.940 623 A HA 0.006 4.327 4.320 0.001 0.000 0.219 623 A C 2.379 180.010 177.584 0.079 0.000 1.176 623 A CA 2.202 54.262 52.037 0.039 0.000 0.631 623 A CB -1.076 17.921 19.000 -0.005 0.000 0.814 623 A HN 0.354 nan 8.150 nan 0.000 0.446 624 A N -0.722 122.105 122.820 0.011 0.000 1.898 624 A HA -0.035 4.285 4.320 0.001 0.000 0.216 624 A C 2.441 180.013 177.584 -0.019 0.000 1.181 624 A CA 1.952 53.980 52.037 -0.015 0.000 0.620 624 A CB -0.827 18.124 19.000 -0.082 0.000 0.819 624 A HN 0.445 nan 8.150 nan 0.000 0.442 625 S N -1.660 113.991 115.700 -0.081 0.000 2.368 625 S HA -0.181 4.290 4.470 0.001 0.000 0.225 625 S C 1.804 176.441 174.600 0.061 0.000 1.030 625 S CA 1.494 59.661 58.200 -0.055 0.000 0.999 625 S CB -0.589 62.556 63.200 -0.092 0.000 0.844 625 S HN 0.701 nan 8.310 nan 0.000 0.459 626 Y N 2.179 122.476 120.300 -0.004 0.000 2.128 626 Y HA -0.153 4.398 4.550 0.001 0.000 0.284 626 Y C 1.939 177.886 175.900 0.079 0.000 1.154 626 Y CA 1.438 59.564 58.100 0.044 0.000 1.149 626 Y CB -0.362 38.132 38.460 0.056 0.000 0.976 626 Y HN 0.131 nan 8.280 nan 0.000 0.505 627 L N -0.944 120.466 121.223 0.311 0.000 2.042 627 L HA -0.293 4.047 4.340 0.001 0.000 0.210 627 L C 2.859 179.780 176.870 0.085 0.000 1.076 627 L CA 1.408 56.373 54.840 0.208 0.000 0.749 627 L CB -0.894 41.264 42.059 0.166 0.000 0.893 627 L HN 0.472 nan 8.230 nan 0.000 0.432 628 C N 0.219 119.563 119.300 0.073 0.000 2.425 628 C HA -0.169 4.292 4.460 0.001 0.000 0.277 628 C C 2.461 177.549 174.990 0.164 0.000 1.280 628 C CA 1.037 60.113 59.018 0.098 0.000 1.744 628 C CB -0.751 27.041 27.740 0.088 0.000 1.989 628 C HN 0.530 nan 8.230 nan 0.000 0.491 629 D N 0.598 121.039 120.400 0.068 0.000 2.117 629 D HA -0.048 4.592 4.640 0.001 0.000 0.198 629 D C 2.389 178.713 176.300 0.040 0.000 0.982 629 D CA 1.640 55.668 54.000 0.047 0.000 0.828 629 D CB -0.531 40.225 40.800 -0.073 0.000 0.967 629 D HN 0.603 nan 8.370 nan 0.000 0.464 630 A N 1.021 123.808 122.820 -0.054 0.000 1.972 630 A HA -0.035 4.286 4.320 0.001 0.000 0.219 630 A C 2.293 179.835 177.584 -0.070 0.000 1.169 630 A CA 1.990 53.994 52.037 -0.056 0.000 0.635 630 A CB -0.532 18.449 19.000 -0.031 0.000 0.810 630 A HN 0.232 nan 8.150 nan 0.000 0.446 631 A N -1.117 121.675 122.820 -0.046 0.000 1.898 631 A HA 0.019 4.340 4.320 0.001 0.000 0.216 631 A C 1.910 179.355 177.584 -0.231 0.000 1.181 631 A CA 1.392 53.340 52.037 -0.149 0.000 0.620 631 A CB -0.717 18.171 19.000 -0.187 0.000 0.819 631 A HN 0.463 nan 8.150 nan 0.000 0.442 632 F N 0.535 120.431 119.950 -0.091 0.000 2.293 632 F HA -0.122 4.406 4.527 0.001 0.000 0.300 632 F C 1.956 177.709 175.800 -0.078 0.000 1.086 632 F CA 1.439 59.387 58.000 -0.086 0.000 1.375 632 F CB -0.109 38.841 39.000 -0.082 0.000 1.045 632 F HN 0.203 nan 8.300 nan 0.000 0.516 633 D N 0.086 120.518 120.400 0.053 0.000 2.149 633 D HA -0.127 4.514 4.640 0.001 0.000 0.201 633 D C 2.064 178.313 176.300 -0.084 0.000 0.972 633 D CA 1.058 55.052 54.000 -0.010 0.000 0.835 633 D CB -0.339 40.442 40.800 -0.031 0.000 0.966 633 D HN 0.358 nan 8.370 nan 0.000 0.476 634 E N 0.308 120.428 120.200 -0.133 0.000 2.077 634 E HA -0.117 4.233 4.350 0.001 0.000 0.193 634 E C 2.264 178.801 176.600 -0.104 0.000 0.989 634 E CA 0.571 56.890 56.400 -0.135 0.000 0.800 634 E CB 0.099 29.712 29.700 -0.145 0.000 0.746 634 E HN 0.060 nan 8.360 nan 0.000 0.452 635 V N 1.201 121.040 119.914 -0.125 0.000 2.287 635 V HA -0.231 3.890 4.120 0.001 0.000 0.248 635 V C 1.738 177.792 176.094 -0.066 0.000 1.053 635 V CA 1.406 63.636 62.300 -0.118 0.000 1.027 635 V CB -0.479 31.239 31.823 -0.175 0.000 0.646 635 V HN 0.208 nan 8.190 nan 0.000 0.447 639 A N 0.907 123.780 122.820 0.088 0.000 1.902 639 A HA -0.123 4.197 4.320 0.001 0.000 0.217 639 A C 2.138 179.940 177.584 0.363 0.000 1.181 639 A CA 2.018 54.153 52.037 0.163 0.000 0.623 639 A CB -1.225 17.689 19.000 -0.143 0.000 0.818 639 A HN 0.657 nan 8.150 nan 0.000 0.443 640 C N -0.835 118.585 119.300 0.201 0.000 2.446 640 C HA 0.306 4.766 4.460 0.001 0.000 0.277 640 C C 2.157 177.249 174.990 0.169 0.000 1.275 640 C CA -0.211 58.921 59.018 0.190 0.000 1.727 640 C CB -1.624 26.185 27.740 0.114 0.000 2.010 640 C HN 0.692 nan 8.230 nan 0.000 0.486 644 S N 1.078 116.764 115.700 -0.023 0.000 2.371 644 S HA -0.032 4.438 4.470 0.001 0.000 0.224 644 S C 2.459 177.029 174.600 -0.050 0.000 1.029 644 S CA 1.711 59.904 58.200 -0.011 0.000 0.978 644 S CB -0.098 63.126 63.200 0.040 0.000 0.833 644 S HN 0.519 nan 8.310 nan 0.000 0.466 645 S N 1.151 116.810 115.700 -0.068 0.000 2.353 645 S HA -0.096 4.375 4.470 0.001 0.000 0.222 645 S C 1.169 175.666 174.600 -0.171 0.000 1.035 645 S CA 1.364 59.515 58.200 -0.082 0.000 1.025 645 S CB -0.825 62.333 63.200 -0.069 0.000 0.902 645 S HN 0.495 nan 8.310 nan 0.000 0.440 649 R N 0.603 121.119 120.500 0.028 0.000 2.189 649 R HA 0.190 4.531 4.340 0.001 0.000 0.218 649 R C 2.569 178.965 176.300 0.159 0.000 1.074 649 R CA 0.755 56.931 56.100 0.126 0.000 0.991 649 R CB -0.066 30.274 30.300 0.067 0.000 0.883 649 R HN 0.232 nan 8.270 nan 0.000 0.457 650 R N -0.474 119.971 120.500 -0.091 0.000 2.062 650 R HA -0.096 4.245 4.340 0.001 0.000 0.229 650 R C 1.813 178.174 176.300 0.102 0.000 1.128 650 R CA 1.474 57.475 56.100 -0.165 0.000 0.960 650 R CB -0.285 29.768 30.300 -0.411 0.000 0.855 650 R HN 0.263 nan 8.270 nan 0.000 0.432 651 Y N 0.594 120.939 120.300 0.074 0.000 2.145 651 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 651 Y C 2.298 178.256 175.900 0.096 0.000 1.145 651 Y CA 1.012 59.158 58.100 0.076 0.000 1.148 651 Y CB -0.228 38.257 38.460 0.041 0.000 0.981 651 Y HN 0.040 nan 8.280 nan 0.000 0.507 652 L N -1.029 120.342 121.223 0.247 0.000 2.042 652 L HA -0.225 4.115 4.340 0.001 0.000 0.210 652 L C 1.620 178.485 176.870 -0.010 0.000 1.076 652 L CA 1.847 56.732 54.840 0.075 0.000 0.749 652 L CB -0.716 41.338 42.059 -0.008 0.000 0.893 652 L HN 0.273 nan 8.230 nan 0.000 0.432 653 W N -0.965 120.406 121.300 0.118 0.000 2.595 653 W HA 0.026 4.688 4.660 0.005 0.000 0.257 653 W C 1.999 178.593 176.519 0.124 0.000 1.267 653 W CA 0.568 57.994 57.345 0.136 0.000 1.300 653 W CB -0.091 29.494 29.460 0.207 0.000 1.120 653 W HN 0.070 nan 8.180 nan 0.000 0.618 654 L N 0.636 122.035 121.223 0.293 0.000 2.616 654 L HA 0.060 4.400 4.340 0.001 0.000 0.229 654 L C 2.380 179.318 176.870 0.114 0.000 1.110 654 L CA 0.362 55.304 54.840 0.171 0.000 0.884 654 L CB -0.485 41.661 42.059 0.146 0.000 1.115 654 L HN -0.018 nan 8.230 nan 0.000 0.481 655 K N -0.260 120.203 120.400 0.106 0.000 2.209 655 K HA -0.168 4.152 4.320 0.001 0.000 0.204 655 K C 0.710 177.334 176.600 0.039 0.000 1.048 655 K CA 1.693 58.026 56.287 0.076 0.000 0.940 655 K CB 0.033 32.566 32.500 0.056 0.000 0.729 655 K HN 0.184 nan 8.250 nan 0.000 0.451 656 D N 0.812 121.225 120.400 0.021 0.000 2.417 656 D HA 0.047 4.687 4.640 0.001 0.000 0.207 656 D C 0.698 177.008 176.300 0.016 0.000 1.075 656 D CA 0.145 54.150 54.000 0.009 0.000 0.851 656 D CB 0.248 41.039 40.800 -0.015 0.000 0.976 656 D HN 0.412 nan 8.370 nan 0.000 0.505 657 C N 0.747 120.063 119.300 0.027 0.000 2.500 657 C HA 0.501 4.962 4.460 0.001 0.000 0.367 657 C C 0.446 175.446 174.990 0.017 0.000 1.283 657 C CA -0.918 58.113 59.018 0.021 0.000 2.456 657 C CB 1.153 28.906 27.740 0.023 0.000 2.457 657 C HN -0.156 nan 8.230 nan 0.000 0.632 658 K N 2.674 123.080 120.400 0.010 0.000 2.356 658 K HA 0.593 4.914 4.320 0.001 0.000 0.243 658 K C -0.670 175.932 176.600 0.003 0.000 1.072 658 K CA 0.231 56.523 56.287 0.009 0.000 1.014 658 K CB 0.164 32.669 32.500 0.007 0.000 1.523 658 K HN 0.749 nan 8.250 nan 0.000 0.455 659 I N 0.406 120.979 120.570 0.004 0.000 2.865 659 I HA 0.210 4.380 4.170 0.001 0.000 0.302 659 I C 0.405 176.525 176.117 0.005 0.000 1.140 659 I CA -1.159 60.139 61.300 -0.003 0.000 1.021 659 I CB 2.123 40.112 38.000 -0.018 0.000 1.233 659 I HN 0.258 nan 8.210 nan 0.000 0.427 660 S N 2.988 118.690 115.700 0.003 0.000 2.558 660 S HA 0.101 4.572 4.470 0.001 0.000 0.288 660 S C -2.013 172.595 174.600 0.014 0.000 1.318 660 S CA -0.715 57.490 58.200 0.009 0.000 1.056 660 S CB 0.282 63.486 63.200 0.006 0.000 0.853 660 S HN 0.455 nan 8.310 nan 0.000 0.505 661 P HA -0.111 nan 4.420 nan 0.000 0.218 661 P C 1.513 178.829 177.300 0.026 0.000 1.146 661 P CA 1.671 64.792 63.100 0.036 0.000 0.813 661 P CB -0.155 31.572 31.700 0.044 0.000 0.778 662 A N -0.618 122.212 122.820 0.018 0.000 1.858 662 A HA -0.180 4.140 4.320 0.001 0.000 0.216 662 A C 2.336 179.922 177.584 0.003 0.000 1.190 662 A CA 2.277 54.322 52.037 0.013 0.000 0.617 662 A CB -1.471 17.535 19.000 0.010 0.000 0.827 662 A HN 0.146 nan 8.150 nan 0.000 0.443 663 S N -0.050 115.648 115.700 -0.003 0.000 2.368 663 S HA -0.148 4.322 4.470 0.001 0.000 0.225 663 S C 1.935 176.518 174.600 -0.028 0.000 1.030 663 S CA 1.576 59.766 58.200 -0.017 0.000 0.999 663 S CB -0.248 62.938 63.200 -0.024 0.000 0.844 663 S HN 0.591 nan 8.310 nan 0.000 0.459 664 K N 1.545 121.934 120.400 -0.019 0.000 2.026 664 K HA -0.070 4.250 4.320 0.001 0.000 0.208 664 K C 2.213 178.790 176.600 -0.039 0.000 1.048 664 K CA 1.084 57.357 56.287 -0.023 0.000 0.929 664 K CB -0.304 32.203 32.500 0.011 0.000 0.713 664 K HN 0.327 nan 8.250 nan 0.000 0.439 665 N N 1.388 120.076 118.700 -0.020 0.000 2.084 665 N HA -0.207 4.534 4.740 0.001 0.000 0.190 665 N C 1.749 177.238 175.510 -0.034 0.000 1.030 665 N CA 1.428 54.459 53.050 -0.030 0.000 0.849 665 N CB 0.105 38.597 38.487 0.009 0.000 1.012 665 N HN -0.049 nan 8.380 nan 0.000 0.423 666 K N 1.074 121.466 120.400 -0.013 0.000 2.044 666 K HA -0.020 4.300 4.320 0.001 0.000 0.210 666 K C 2.171 178.774 176.600 0.005 0.000 1.049 666 K CA 0.993 57.279 56.287 -0.002 0.000 0.927 666 K CB -0.500 32.001 32.500 0.002 0.000 0.713 666 K HN 0.208 nan 8.250 nan 0.000 0.443 667 L N -0.168 121.057 121.223 0.005 0.000 2.131 667 L HA -0.176 4.165 4.340 0.001 0.000 0.210 667 L C 1.960 178.901 176.870 0.118 0.000 1.092 667 L CA 1.487 56.371 54.840 0.074 0.000 0.759 667 L CB -0.405 41.650 42.059 -0.008 0.000 0.903 667 L HN 0.244 nan 8.230 nan 0.000 0.435 668 T N -1.239 113.292 114.554 -0.038 0.000 2.942 668 T HA -0.071 4.280 4.350 0.001 0.000 0.265 668 T C 1.646 176.239 174.700 -0.177 0.000 1.062 668 T CA 1.310 63.282 62.100 -0.213 0.000 1.139 668 T CB 0.032 68.560 68.868 -0.567 0.000 0.883 668 T HN 0.329 nan 8.240 nan 0.000 0.468 669 V N -0.836 119.024 119.914 -0.089 0.000 3.650 669 V HA 0.618 4.739 4.120 0.001 0.000 0.271 669 V C 1.075 177.169 176.094 -0.000 0.000 1.281 669 V CA -0.663 61.613 62.300 -0.040 0.000 1.120 669 V CB -1.262 30.555 31.823 -0.011 0.000 0.856 669 V HN 0.343 nan 8.190 nan 0.000 0.443 670 A N 1.773 124.600 122.820 0.012 0.000 2.520 670 A HA 0.460 4.780 4.320 0.001 0.000 0.235 670 A C -1.858 175.762 177.584 0.060 0.000 1.065 670 A CA -0.498 51.565 52.037 0.043 0.000 0.764 670 A CB -0.738 18.299 19.000 0.063 0.000 1.002 670 A HN 0.464 nan 8.150 nan 0.000 0.502 671 P HA 0.223 nan 4.420 nan 0.000 0.269 671 P C -0.781 176.616 177.300 0.162 0.000 1.215 671 P CA 0.237 63.409 63.100 0.120 0.000 0.780 671 P CB 0.254 32.015 31.700 0.101 0.000 0.898 672 F N 2.318 122.261 119.950 -0.012 0.000 2.482 672 F HA 0.415 4.941 4.527 -0.001 0.000 0.331 672 F C 0.333 176.153 175.800 0.034 0.000 1.115 672 F CA -0.930 56.999 58.000 -0.119 0.000 0.955 672 F CB 1.734 40.508 39.000 -0.377 0.000 1.136 672 F HN 0.125 nan 8.300 nan 0.000 0.452 673 K N 3.797 123.842 120.400 -0.593 0.000 2.438 673 K HA 0.523 4.844 4.320 0.001 0.000 0.205 673 K C 0.280 176.536 176.600 -0.574 0.000 1.033 673 K CA 0.234 56.294 56.287 -0.378 0.000 1.089 673 K CB 0.471 32.890 32.500 -0.135 0.000 0.857 673 K HN 0.953 nan 8.250 nan 0.000 0.522 674 G N -0.258 107.579 108.800 -1.605 0.000 2.829 674 G HA2 0.117 4.077 3.960 0.001 0.000 0.628 674 G HA3 0.117 4.077 3.960 0.001 0.000 0.628 674 G C 0.633 175.369 174.900 -0.273 0.000 1.412 674 G CA -0.350 44.276 45.100 -0.790 0.000 0.864 674 G HN 0.760 nan 8.290 nan 0.000 0.544 675 G N -1.698 107.069 108.800 -0.055 0.000 5.347 675 G HA2 0.224 4.184 3.960 0.001 0.000 0.299 675 G HA3 0.224 4.184 3.960 0.001 0.000 0.299 675 G C 1.266 176.175 174.900 0.014 0.000 1.492 675 G CA 1.812 46.902 45.100 -0.017 0.000 0.991 675 G HN 3.108 nan 8.290 nan 0.000 0.749 676 T N -1.210 113.361 114.554 0.029 0.000 2.932 676 T HA 0.694 5.045 4.350 0.001 0.000 0.289 676 T C 1.210 175.944 174.700 0.057 0.000 1.039 676 T CA 0.298 62.413 62.100 0.025 0.000 1.024 676 T CB 2.283 71.160 68.868 0.016 0.000 1.090 676 T HN 1.105 nan 8.240 nan 0.000 0.496 677 L N 0.779 121.937 121.223 -0.107 0.000 2.012 677 L HA 0.186 4.526 4.340 0.001 0.000 0.210 677 L C 1.550 178.137 176.870 -0.471 0.000 1.073 677 L CA 1.884 56.498 54.840 -0.377 0.000 0.748 677 L CB -0.824 40.873 42.059 -0.603 0.000 0.891 677 L HN 0.830 nan 8.230 nan 0.000 0.431 678 F N -1.117 118.792 119.950 -0.068 0.000 2.727 678 F HA 0.357 4.884 4.527 -0.001 0.000 0.302 678 F C 1.891 177.691 175.800 -0.000 0.000 1.097 678 F CA 0.479 58.450 58.000 -0.048 0.000 1.330 678 F CB -0.009 38.949 39.000 -0.069 0.000 1.084 678 F HN 0.213 nan 8.300 nan 0.000 0.578 679 G N 0.653 109.539 108.800 0.143 0.000 3.548 679 G HA2 -0.153 3.808 3.960 0.001 0.000 0.224 679 G HA3 -0.153 3.808 3.960 0.001 0.000 0.224 679 G C 0.913 175.855 174.900 0.070 0.000 1.351 679 G CA 0.111 45.267 45.100 0.094 0.000 0.905 679 G HN 1.237 nan 8.290 nan 0.000 0.561 680 G N -0.211 108.641 108.800 0.086 0.000 2.441 680 G HA2 0.296 4.256 3.960 0.001 0.000 0.233 680 G HA3 0.296 4.256 3.960 0.001 0.000 0.233 680 G C -0.414 174.496 174.900 0.016 0.000 1.703 680 G CA 0.958 46.081 45.100 0.039 0.000 1.020 680 G HN 1.133 nan 8.290 nan 0.000 0.600 681 E N 1.512 121.723 120.200 0.019 0.000 1.775 681 E HA 0.312 4.663 4.350 0.001 0.000 0.266 681 E C 1.774 178.361 176.600 -0.021 0.000 1.191 681 E CA -0.228 56.176 56.400 0.007 0.000 1.048 681 E CB 0.193 29.899 29.700 0.010 0.000 1.081 681 E HN 0.252 nan 8.360 nan 0.000 0.434 682 V N 3.011 122.893 119.914 -0.053 0.000 2.250 682 V HA -0.266 3.854 4.120 0.001 0.000 0.253 682 V C 1.121 177.139 176.094 -0.125 0.000 1.065 682 V CA 1.621 63.845 62.300 -0.127 0.000 1.039 682 V CB -0.599 31.093 31.823 -0.218 0.000 0.647 682 V HN 0.681 nan 8.190 nan 0.000 0.446 683 H N 0.702 119.763 119.070 -0.014 0.000 2.882 683 H HA 0.249 4.806 4.556 0.003 0.000 0.258 683 H C 1.105 176.420 175.328 -0.021 0.000 1.579 683 H CA -0.150 55.889 56.048 -0.016 0.000 1.340 683 H CB 0.423 30.179 29.762 -0.010 0.000 1.645 683 H HN 0.473 nan 8.280 nan 0.000 0.541 684 K N 0.991 121.443 120.400 0.087 0.000 2.007 684 K HA -0.003 4.318 4.320 0.001 0.000 0.206 684 K C 1.007 177.620 176.600 0.023 0.000 1.047 684 K CA 0.516 56.817 56.287 0.023 0.000 0.937 684 K CB 0.262 32.750 32.500 -0.020 0.000 0.718 684 K HN 0.105 nan 8.250 nan 0.000 0.438 685 V N 0.000 119.932 119.914 0.030 0.000 2.409 685 V HA 0.000 4.121 4.120 0.001 0.000 0.244 685 V CA 0.000 62.304 62.300 0.007 0.000 1.235 685 V CB 0.000 31.827 31.823 0.007 0.000 1.184 685 V HN 0.000 nan 8.190 nan 0.000 0.556