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 1kpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLKYFHT SVSRPGRGEP RFISVGYVDD TQFVRFDNDA ASPRMVPRAP DATA SEQUENCE WMEQEGSEYW DRETRSARDT AQIFRVNLRT LRGYYNQSEA GSHTLQWMHG DATA SEQUENCE cELGPDGRFL RGYEQFAYDG KDYLTLNEDL RSWTAVDTAA QISEQKSNDA DATA SEQUENCE SEAEHQRAYL EDTcVEWLHK YLEKGKETLL HLEPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQQD GEGHTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQAYTcH VQHEGLPEPV TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.780 174.900 -0.200 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 2 S N -0.091 115.330 115.700 -0.465 0.000 2.674 2 S HA 0.515 4.986 4.470 0.000 0.000 0.321 2 S C -2.090 172.089 174.600 -0.702 0.000 0.934 2 S CA -0.527 57.436 58.200 -0.395 0.000 0.827 2 S CB 0.132 63.209 63.200 -0.205 0.000 1.041 2 S HN 0.816 nan 8.310 nan 0.000 0.470 3 H N 1.403 120.485 119.070 0.021 0.000 2.865 3 H HA 0.776 5.332 4.556 0.000 0.000 0.372 3 H C -0.446 174.906 175.328 0.041 0.000 1.173 3 H CA -0.544 55.526 56.048 0.037 0.000 1.147 3 H CB 1.922 31.714 29.762 0.051 0.000 1.805 3 H HN 0.728 nan 8.280 nan 0.000 0.553 4 S N 1.361 117.181 115.700 0.199 0.000 2.541 4 S HA 0.466 4.936 4.470 0.000 0.000 0.280 4 S C -1.333 173.385 174.600 0.197 0.000 1.112 4 S CA -0.889 57.406 58.200 0.158 0.000 0.925 4 S CB 2.047 65.337 63.200 0.149 0.000 1.067 4 S HN 0.364 nan 8.310 nan 0.000 0.479 5 L N 3.128 124.468 121.223 0.195 0.000 2.298 5 L HA 0.730 5.070 4.340 0.000 0.000 0.284 5 L C -0.795 176.234 176.870 0.265 0.000 1.013 5 L CA -0.207 54.794 54.840 0.268 0.000 0.824 5 L CB 0.748 43.025 42.059 0.363 0.000 1.221 5 L HN 0.917 nan 8.230 nan 0.000 0.418 6 K N 3.647 124.188 120.400 0.234 0.000 2.498 6 K HA 0.511 4.831 4.320 0.000 0.000 0.254 6 K C -1.768 174.845 176.600 0.021 0.000 0.933 6 K CA -0.775 55.617 56.287 0.176 0.000 0.806 6 K CB 1.729 34.364 32.500 0.224 0.000 1.301 6 K HN 0.322 nan 8.250 nan 0.000 0.432 7 Y N 0.977 121.092 120.300 -0.309 0.000 2.446 7 Y HA 0.525 5.076 4.550 0.000 0.000 0.338 7 Y C -0.777 174.731 175.900 -0.654 0.000 1.055 7 Y CA -0.976 56.856 58.100 -0.446 0.000 1.101 7 Y CB 1.562 39.532 38.460 -0.816 0.000 1.221 7 Y HN 0.446 nan 8.280 nan 0.000 0.460 8 F N 2.376 122.080 119.950 -0.410 0.000 2.477 8 F HA 0.439 4.966 4.527 0.000 0.000 0.335 8 F C -0.162 175.387 175.800 -0.419 0.000 1.130 8 F CA -1.045 56.782 58.000 -0.288 0.000 0.948 8 F CB 1.097 40.051 39.000 -0.076 0.000 1.154 8 F HN 0.430 nan 8.300 nan 0.000 0.439 9 H N 1.523 120.616 119.070 0.038 0.000 2.572 9 H HA 0.646 5.202 4.556 0.000 0.000 0.359 9 H C -0.829 174.491 175.328 -0.013 0.000 1.134 9 H CA -0.712 55.277 56.048 -0.097 0.000 1.187 9 H CB 2.385 32.129 29.762 -0.030 0.000 1.597 9 H HN 0.429 nan 8.280 nan 0.000 0.524 10 T N 1.366 115.859 114.554 -0.103 0.000 2.952 10 T HA 0.276 4.627 4.350 0.000 0.000 0.305 10 T C -0.436 174.281 174.700 0.028 0.000 1.064 10 T CA -0.610 61.532 62.100 0.070 0.000 1.008 10 T CB 2.178 71.078 68.868 0.053 0.000 1.078 10 T HN 0.448 nan 8.240 nan 0.000 0.459 11 S N 1.685 117.558 115.700 0.288 0.000 2.594 11 S HA 0.742 5.212 4.470 0.000 0.000 0.296 11 S C -0.994 173.773 174.600 0.278 0.000 1.124 11 S CA -0.506 57.929 58.200 0.391 0.000 1.011 11 S CB 0.915 64.545 63.200 0.716 0.000 1.016 11 S HN 0.502 nan 8.310 nan 0.000 0.485 12 V N 4.237 124.280 119.914 0.215 0.000 2.487 12 V HA 0.523 4.644 4.120 0.000 0.000 0.298 12 V C 0.169 176.350 176.094 0.144 0.000 1.028 12 V CA -0.840 61.550 62.300 0.151 0.000 0.860 12 V CB 1.937 33.815 31.823 0.092 0.000 0.991 12 V HN 0.960 nan 8.190 nan 0.000 0.427 13 S N 5.749 121.532 115.700 0.138 0.000 2.548 13 S HA 0.452 4.922 4.470 0.000 0.000 0.277 13 S C -0.036 174.615 174.600 0.085 0.000 1.315 13 S CA -0.538 57.739 58.200 0.128 0.000 1.050 13 S CB 0.491 63.790 63.200 0.166 0.000 0.918 13 S HN 0.693 nan 8.310 nan 0.000 0.497 14 R N 3.558 124.104 120.500 0.078 0.000 2.505 14 R HA 0.270 4.610 4.340 0.000 0.000 0.284 14 R C -2.227 174.103 176.300 0.049 0.000 1.324 14 R CA -1.901 54.232 56.100 0.054 0.000 1.432 14 R CB 0.675 31.006 30.300 0.052 0.000 1.107 14 R HN 0.491 nan 8.270 nan 0.000 0.587 15 P HA -0.301 nan 4.420 nan 0.000 0.208 15 P C 1.496 178.815 177.300 0.032 0.000 0.999 15 P CA 1.945 65.070 63.100 0.043 0.000 0.988 15 P CB 0.118 31.840 31.700 0.036 0.000 0.745 16 G N -0.784 108.031 108.800 0.025 0.000 2.553 16 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 16 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 16 G C 1.321 176.234 174.900 0.021 0.000 1.195 16 G CA 1.639 46.751 45.100 0.020 0.000 0.779 16 G HN 0.563 nan 8.290 nan 0.000 0.577 17 R N 1.051 121.565 120.500 0.023 0.000 4.779 17 R HA 0.540 4.880 4.340 0.000 0.000 0.217 17 R C 1.546 177.865 176.300 0.031 0.000 1.934 17 R CA 1.118 57.233 56.100 0.024 0.000 1.623 17 R CB -1.556 28.758 30.300 0.023 0.000 1.364 17 R HN 1.567 nan 8.270 nan 0.000 0.799 18 G N 0.611 109.430 108.800 0.031 0.000 2.578 18 G HA2 -0.395 3.565 3.960 0.000 0.000 0.313 18 G HA3 -0.395 3.565 3.960 0.000 0.000 0.313 18 G C 0.388 175.316 174.900 0.046 0.000 1.324 18 G CA 0.369 45.490 45.100 0.034 0.000 0.955 18 G HN 1.202 nan 8.290 nan 0.000 0.541 19 E N 2.272 122.500 120.200 0.047 0.000 3.379 19 E HA 0.057 4.407 4.350 0.000 0.000 0.257 19 E C -1.240 175.412 176.600 0.087 0.000 0.882 19 E CA 0.055 56.492 56.400 0.062 0.000 0.962 19 E CB 0.185 29.919 29.700 0.058 0.000 0.900 19 E HN 0.447 nan 8.360 nan 0.000 0.560 20 P HA -0.087 nan 4.420 nan 0.000 0.268 20 P C -0.574 176.837 177.300 0.185 0.000 1.208 20 P CA -0.002 63.185 63.100 0.145 0.000 0.777 20 P CB 0.581 32.386 31.700 0.174 0.000 0.875 21 R N 2.370 122.978 120.500 0.181 0.000 2.401 21 R HA 0.279 4.619 4.340 0.000 0.000 0.299 21 R C -0.943 175.539 176.300 0.304 0.000 1.064 21 R CA -0.352 55.865 56.100 0.195 0.000 1.000 21 R CB -0.968 29.407 30.300 0.126 0.000 0.973 21 R HN 0.539 nan 8.270 nan 0.000 0.438 22 F N 5.446 125.494 119.950 0.164 0.000 2.518 22 F HA 0.528 5.056 4.527 0.000 0.000 0.323 22 F C -0.882 175.058 175.800 0.233 0.000 1.129 22 F CA -0.797 57.318 58.000 0.192 0.000 0.920 22 F CB 1.033 40.147 39.000 0.191 0.000 1.160 22 F HN 0.371 nan 8.300 nan 0.000 0.440 23 I N 4.060 124.391 120.570 -0.400 0.000 2.646 23 I HA 0.489 4.659 4.170 0.000 0.000 0.299 23 I C -0.803 175.045 176.117 -0.449 0.000 1.036 23 I CA -0.888 60.280 61.300 -0.220 0.000 1.074 23 I CB 2.291 40.235 38.000 -0.094 0.000 1.258 23 I HN 0.551 nan 8.210 nan 0.000 0.430 24 S N 4.442 120.075 115.700 -0.112 0.000 2.720 24 S HA 0.631 5.101 4.470 0.000 0.000 0.278 24 S C -1.211 173.365 174.600 -0.039 0.000 1.172 24 S CA -0.548 57.597 58.200 -0.091 0.000 1.019 24 S CB 1.224 64.530 63.200 0.177 0.000 1.049 24 S HN 0.437 nan 8.310 nan 0.000 0.483 25 V N 2.415 122.259 119.914 -0.117 0.000 2.531 25 V HA 1.021 5.141 4.120 0.000 0.000 0.301 25 V C 0.369 176.279 176.094 -0.308 0.000 1.034 25 V CA -0.459 61.707 62.300 -0.223 0.000 0.865 25 V CB 1.158 32.842 31.823 -0.230 0.000 0.995 25 V HN 0.882 nan 8.190 nan 0.000 0.424 26 G N 2.964 111.383 108.800 -0.634 0.000 2.417 26 G HA2 0.728 4.689 3.960 0.000 0.000 0.334 26 G HA3 0.728 4.689 3.960 0.000 0.000 0.334 26 G C -1.821 172.677 174.900 -0.669 0.000 1.150 26 G CA -0.743 43.760 45.100 -0.994 0.000 0.923 26 G HN 0.721 nan 8.290 nan 0.000 0.485 27 Y N -0.581 119.682 120.300 -0.062 0.000 2.504 27 Y HA 0.464 5.014 4.550 0.000 0.000 0.344 27 Y C -0.344 175.737 175.900 0.300 0.000 1.023 27 Y CA -0.792 57.476 58.100 0.280 0.000 1.020 27 Y CB 2.915 41.443 38.460 0.114 0.000 1.282 27 Y HN 0.380 nan 8.280 nan 0.000 0.454 28 V N 2.778 122.916 119.914 0.375 0.000 2.378 28 V HA 0.197 4.318 4.120 0.000 0.000 0.288 28 V C -1.211 175.053 176.094 0.283 0.000 1.016 28 V CA -1.390 61.005 62.300 0.158 0.000 0.840 28 V CB 0.952 32.741 31.823 -0.057 0.000 0.994 28 V HN 0.914 nan 8.190 nan 0.000 0.431 29 D N 3.506 124.060 120.400 0.257 0.000 5.509 29 D HA -0.212 4.428 4.640 0.000 0.000 0.121 29 D C 0.501 176.947 176.300 0.244 0.000 0.991 29 D CA 0.829 54.957 54.000 0.214 0.000 0.640 29 D CB -0.211 40.699 40.800 0.184 0.000 1.258 29 D HN 0.711 nan 8.370 nan 0.000 0.696 30 D N -0.547 119.948 120.400 0.157 0.000 2.853 30 D HA -0.202 4.439 4.640 0.000 0.000 0.198 30 D C -0.395 176.203 176.300 0.495 0.000 1.076 30 D CA 2.018 56.158 54.000 0.234 0.000 1.019 30 D CB -0.981 39.916 40.800 0.161 0.000 1.115 30 D HN 0.675 nan 8.370 nan 0.000 0.409 31 T N 0.323 115.214 114.554 0.561 0.000 2.809 31 T HA 0.382 4.732 4.350 0.000 0.000 0.284 31 T C -0.156 174.820 174.700 0.460 0.000 0.992 31 T CA -0.710 61.696 62.100 0.509 0.000 0.957 31 T CB 2.230 71.374 68.868 0.460 0.000 0.942 31 T HN 0.138 nan 8.240 nan 0.000 0.439 32 Q N 2.603 122.487 119.800 0.140 0.000 2.288 32 Q HA 0.381 4.722 4.340 0.000 0.000 0.254 32 Q C -0.329 175.655 176.000 -0.027 0.000 0.932 32 Q CA -0.422 55.169 55.803 -0.355 0.000 0.902 32 Q CB 0.334 28.716 28.738 -0.593 0.000 1.203 32 Q HN 0.810 nan 8.270 nan 0.000 0.415 33 F N 2.492 122.246 119.950 -0.327 0.000 2.831 33 F HA 0.351 4.878 4.527 0.000 0.000 0.334 33 F C -0.651 174.978 175.800 -0.285 0.000 1.071 33 F CA -0.320 57.467 58.000 -0.355 0.000 1.172 33 F CB 0.236 38.989 39.000 -0.411 0.000 1.054 33 F HN 0.242 nan 8.300 nan 0.000 0.572 34 V N 0.105 119.488 119.914 -0.885 0.000 3.206 34 V HA 0.879 4.999 4.120 0.000 0.000 0.305 34 V C -0.940 174.935 176.094 -0.364 0.000 1.257 34 V CA -1.170 60.853 62.300 -0.462 0.000 1.057 34 V CB 1.934 33.471 31.823 -0.477 0.000 1.075 34 V HN 0.630 nan 8.190 nan 0.000 0.443 35 R N 1.283 121.708 120.500 -0.125 0.000 2.664 35 R HA 0.731 5.071 4.340 0.000 0.000 0.266 35 R C -2.566 173.795 176.300 0.101 0.000 1.046 35 R CA -0.581 55.476 56.100 -0.072 0.000 0.885 35 R CB 1.813 32.032 30.300 -0.136 0.000 1.254 35 R HN 1.129 nan 8.270 nan 0.000 0.465 36 F N 2.532 122.490 119.950 0.012 0.000 2.529 36 F HA 0.557 5.084 4.527 0.000 0.000 0.320 36 F C -1.503 174.344 175.800 0.078 0.000 1.118 36 F CA -0.839 57.212 58.000 0.086 0.000 0.915 36 F CB 2.233 41.341 39.000 0.179 0.000 1.161 36 F HN 0.667 nan 8.300 nan 0.000 0.445 37 D N 5.392 125.507 120.400 -0.476 0.000 2.402 37 D HA 0.112 4.752 4.640 0.000 0.000 0.252 37 D C 0.285 176.345 176.300 -0.400 0.000 1.294 37 D CA -0.263 53.605 54.000 -0.221 0.000 0.948 37 D CB 0.742 41.463 40.800 -0.131 0.000 1.202 37 D HN 0.732 nan 8.370 nan 0.000 0.561 38 N N 2.822 121.471 118.700 -0.084 0.000 2.635 38 N HA -0.186 4.554 4.740 0.000 0.000 0.191 38 N C 0.502 176.001 175.510 -0.019 0.000 1.155 38 N CA 0.654 53.701 53.050 -0.006 0.000 0.927 38 N CB 0.325 39.048 38.487 0.393 0.000 0.976 38 N HN 0.483 nan 8.380 nan 0.000 0.448 39 D N 0.011 120.389 120.400 -0.036 0.000 2.431 39 D HA 0.113 4.753 4.640 0.000 0.000 0.235 39 D C 0.468 176.731 176.300 -0.062 0.000 0.980 39 D CA 0.111 54.098 54.000 -0.021 0.000 0.912 39 D CB 0.299 41.102 40.800 0.004 0.000 1.056 39 D HN 0.238 nan 8.370 nan 0.000 0.494 40 A N 0.734 123.493 122.820 -0.102 0.000 2.664 40 A HA 0.116 4.437 4.320 0.000 0.000 0.228 40 A C 1.414 178.939 177.584 -0.098 0.000 1.091 40 A CA 0.916 52.886 52.037 -0.111 0.000 0.793 40 A CB 0.054 18.957 19.000 -0.160 0.000 1.003 40 A HN 0.300 nan 8.150 nan 0.000 0.510 41 A N 0.483 123.253 122.820 -0.083 0.000 2.172 41 A HA 0.276 4.596 4.320 0.000 0.000 0.216 41 A C 1.329 178.867 177.584 -0.077 0.000 1.154 41 A CA 1.632 53.629 52.037 -0.067 0.000 0.701 41 A CB -0.243 18.722 19.000 -0.058 0.000 0.789 41 A HN 1.296 nan 8.150 nan 0.000 0.465 42 S N 0.257 115.893 115.700 -0.108 0.000 2.664 42 S HA 0.504 4.975 4.470 0.000 0.000 0.262 42 S C -3.054 171.435 174.600 -0.184 0.000 1.229 42 S CA -1.303 56.829 58.200 -0.114 0.000 1.151 42 S CB 0.768 63.903 63.200 -0.109 0.000 1.054 42 S HN 0.038 nan 8.310 nan 0.000 0.483 43 P HA 0.291 nan 4.420 nan 0.000 0.230 43 P C -0.472 176.687 177.300 -0.235 0.000 1.791 43 P CA 0.053 62.967 63.100 -0.310 0.000 1.020 43 P CB -0.061 31.572 31.700 -0.112 0.000 1.977 44 R N 0.652 120.996 120.500 -0.261 0.000 2.799 44 R HA 0.603 4.943 4.340 0.000 0.000 0.270 44 R C -0.665 175.690 176.300 0.091 0.000 1.010 44 R CA -1.379 54.740 56.100 0.031 0.000 0.916 44 R CB 1.401 31.734 30.300 0.056 0.000 1.228 44 R HN 0.115 nan 8.270 nan 0.000 0.469 45 M N 2.497 122.324 119.600 0.378 0.000 2.162 45 M HA 0.231 4.712 4.480 0.000 0.000 0.356 45 M C -0.866 175.676 176.300 0.403 0.000 1.303 45 M CA -0.369 55.214 55.300 0.472 0.000 1.116 45 M CB 0.954 33.870 32.600 0.527 0.000 1.632 45 M HN 0.432 nan 8.290 nan 0.000 0.469 46 V N 4.442 124.441 119.914 0.142 0.000 2.864 46 V HA 0.908 5.029 4.120 0.000 0.000 0.314 46 V C -2.753 173.159 176.094 -0.303 0.000 1.073 46 V CA -1.977 60.151 62.300 -0.287 0.000 0.956 46 V CB 1.639 33.316 31.823 -0.245 0.000 1.023 46 V HN 0.835 nan 8.190 nan 0.000 0.435 47 P HA 0.485 nan 4.420 nan 0.000 0.284 47 P C -0.551 176.605 177.300 -0.240 0.000 1.253 47 P CA -0.378 62.562 63.100 -0.266 0.000 0.800 47 P CB 1.548 33.046 31.700 -0.337 0.000 0.961 48 R N 0.902 121.274 120.500 -0.214 0.000 2.419 48 R HA 0.367 4.707 4.340 0.000 0.000 0.235 48 R C 0.737 176.915 176.300 -0.203 0.000 0.899 48 R CA -0.048 55.928 56.100 -0.207 0.000 1.048 48 R CB 0.817 30.984 30.300 -0.222 0.000 1.182 48 R HN 0.541 nan 8.270 nan 0.000 0.544 49 A N 1.104 123.745 122.820 -0.298 0.000 2.282 49 A HA 0.590 4.910 4.320 0.000 0.000 0.324 49 A C -2.061 175.315 177.584 -0.348 0.000 1.119 49 A CA -1.240 50.578 52.037 -0.365 0.000 0.880 49 A CB 1.183 19.741 19.000 -0.736 0.000 1.294 49 A HN -0.167 nan 8.150 nan 0.000 0.493 50 P HA 0.040 nan 4.420 nan 0.000 0.238 50 P C 1.141 178.424 177.300 -0.028 0.000 1.183 50 P CA 0.371 63.415 63.100 -0.094 0.000 0.813 50 P CB 0.061 31.765 31.700 0.006 0.000 0.944 51 W N -1.759 119.572 121.300 0.052 0.000 2.611 51 W HA 0.066 4.726 4.660 0.000 0.000 0.251 51 W C 0.642 177.228 176.519 0.111 0.000 1.265 51 W CA 0.430 57.813 57.345 0.063 0.000 1.295 51 W CB -1.398 28.091 29.460 0.049 0.000 1.129 51 W HN -0.079 nan 8.180 nan 0.000 0.630 52 M N 1.150 120.566 119.600 -0.306 0.000 2.541 52 M HA 0.007 4.487 4.480 0.000 0.000 0.252 52 M C 1.505 177.871 176.300 0.110 0.000 1.125 52 M CA 0.794 56.017 55.300 -0.128 0.000 1.091 52 M CB -0.883 31.559 32.600 -0.262 0.000 1.420 52 M HN 0.033 nan 8.290 nan 0.000 0.486 53 E N 0.943 121.158 120.200 0.025 0.000 2.265 53 E HA -0.155 4.195 4.350 0.000 0.000 0.196 53 E C 1.692 178.354 176.600 0.102 0.000 0.996 53 E CA 1.401 57.813 56.400 0.021 0.000 0.832 53 E CB 0.040 29.728 29.700 -0.020 0.000 0.756 53 E HN 0.656 nan 8.360 nan 0.000 0.491 54 Q N 1.052 120.934 119.800 0.136 0.000 2.294 54 Q HA 0.067 4.407 4.340 0.000 0.000 0.256 54 Q C -0.267 175.833 176.000 0.167 0.000 0.907 54 Q CA 0.377 56.264 55.803 0.139 0.000 0.954 54 Q CB -0.112 nan 28.738 nan 0.000 1.102 54 Q HN 0.021 nan 8.270 nan 0.000 0.429 55 E N -0.237 120.110 120.200 0.246 0.000 2.199 55 E HA 0.564 4.915 4.350 0.000 0.000 0.269 55 E C -0.277 176.536 176.600 0.355 0.000 0.899 55 E CA -0.598 55.950 56.400 0.248 0.000 0.772 55 E CB 1.820 31.612 29.700 0.153 0.000 1.155 55 E HN 0.539 nan 8.360 nan 0.000 0.408 56 G N 1.188 110.132 108.800 0.241 0.000 2.444 56 G HA2 0.153 4.114 3.960 0.000 0.000 0.268 56 G HA3 0.153 4.114 3.960 0.000 0.000 0.268 56 G C 1.046 176.144 174.900 0.329 0.000 1.203 56 G CA -0.260 44.996 45.100 0.260 0.000 0.835 56 G HN 0.483 nan 8.290 nan 0.000 0.543 57 S N 0.206 116.096 115.700 0.317 0.000 2.426 57 S HA -0.310 4.161 4.470 0.000 0.000 0.253 57 S C 2.051 176.802 174.600 0.252 0.000 1.104 57 S CA 2.102 60.483 58.200 0.302 0.000 1.158 57 S CB -0.431 62.885 63.200 0.193 0.000 1.043 57 S HN 0.845 nan 8.310 nan 0.000 0.443 58 E N -0.399 119.915 120.200 0.191 0.000 2.055 58 E HA -0.300 4.051 4.350 0.000 0.000 0.209 58 E C 1.848 178.528 176.600 0.132 0.000 1.036 58 E CA 2.021 58.509 56.400 0.147 0.000 0.849 58 E CB -0.384 29.403 29.700 0.146 0.000 0.767 58 E HN 0.689 nan 8.360 nan 0.000 0.461 59 Y N -0.318 119.968 120.300 -0.023 0.000 2.040 59 Y HA -0.305 4.245 4.550 0.000 0.000 0.275 59 Y C 2.068 177.778 175.900 -0.317 0.000 1.171 59 Y CA 2.585 60.558 58.100 -0.211 0.000 1.123 59 Y CB -0.716 37.538 38.460 -0.343 0.000 0.963 59 Y HN 0.223 nan 8.280 nan 0.000 0.493 60 W N 0.929 122.450 121.300 0.368 0.000 2.342 60 W HA -0.222 4.438 4.660 0.000 0.000 0.297 60 W C 2.330 178.900 176.519 0.085 0.000 1.213 60 W CA 1.214 58.694 57.345 0.224 0.000 1.251 60 W CB -0.425 29.158 29.460 0.205 0.000 1.136 60 W HN 0.147 nan 8.180 nan 0.000 0.526 61 D N -0.149 120.379 120.400 0.212 0.000 2.084 61 D HA -0.190 4.451 4.640 0.000 0.000 0.194 61 D C 2.215 178.538 176.300 0.038 0.000 0.990 61 D CA 1.268 55.345 54.000 0.129 0.000 0.826 61 D CB -0.580 40.285 40.800 0.109 0.000 0.971 61 D HN 0.067 nan 8.370 nan 0.000 0.453 62 R N 1.309 121.786 120.500 -0.038 0.000 2.080 62 R HA -0.160 4.180 4.340 0.000 0.000 0.236 62 R C 1.696 177.887 176.300 -0.182 0.000 1.137 62 R CA 1.324 57.355 56.100 -0.114 0.000 0.943 62 R CB -0.261 29.949 30.300 -0.150 0.000 0.846 62 R HN 0.092 nan 8.270 nan 0.000 0.431 63 E N 0.016 120.035 120.200 -0.301 0.000 2.204 63 E HA -0.096 4.254 4.350 0.000 0.000 0.195 63 E C 1.928 178.483 176.600 -0.074 0.000 0.990 63 E CA 1.533 57.761 56.400 -0.287 0.000 0.821 63 E CB -0.260 29.159 29.700 -0.467 0.000 0.750 63 E HN 0.441 nan 8.360 nan 0.000 0.477 64 T N 1.086 115.669 114.554 0.048 0.000 2.737 64 T HA -0.083 4.267 4.350 0.000 0.000 0.265 64 T C 1.930 176.647 174.700 0.030 0.000 1.038 64 T CA 0.875 63.073 62.100 0.164 0.000 1.144 64 T CB -0.049 68.960 68.868 0.235 0.000 0.866 64 T HN 0.152 nan 8.240 nan 0.000 0.434 65 R N 1.041 121.532 120.500 -0.014 0.000 2.094 65 R HA -0.080 4.261 4.340 0.000 0.000 0.239 65 R C 2.934 179.146 176.300 -0.147 0.000 1.137 65 R CA 1.581 57.644 56.100 -0.061 0.000 0.943 65 R CB -0.718 29.552 30.300 -0.050 0.000 0.850 65 R HN 0.235 nan 8.270 nan 0.000 0.433 66 S N 0.556 116.159 115.700 -0.162 0.000 2.381 66 S HA -0.257 4.214 4.470 0.000 0.000 0.230 66 S C 2.054 176.486 174.600 -0.280 0.000 1.052 66 S CA 1.663 59.743 58.200 -0.200 0.000 1.068 66 S CB -0.285 62.790 63.200 -0.208 0.000 0.918 66 S HN 0.554 nan 8.310 nan 0.000 0.448 67 A N 1.216 123.812 122.820 -0.373 0.000 1.898 67 A HA -0.067 4.253 4.320 0.000 0.000 0.216 67 A C 2.125 179.135 177.584 -0.956 0.000 1.181 67 A CA 1.203 52.816 52.037 -0.707 0.000 0.620 67 A CB -0.452 17.863 19.000 -1.143 0.000 0.819 67 A HN 0.429 nan 8.150 nan 0.000 0.442 68 R N -0.300 119.799 120.500 -0.668 0.000 2.091 68 R HA -0.145 4.196 4.340 0.000 0.000 0.238 68 R C 1.644 177.727 176.300 -0.362 0.000 1.136 68 R CA 1.597 57.455 56.100 -0.404 0.000 0.959 68 R CB -0.421 29.805 30.300 -0.124 0.000 0.856 68 R HN 0.481 nan 8.270 nan 0.000 0.437 69 D N -0.426 119.799 120.400 -0.292 0.000 2.097 69 D HA -0.108 4.532 4.640 0.000 0.000 0.195 69 D C 1.845 177.992 176.300 -0.255 0.000 0.989 69 D CA 1.605 55.475 54.000 -0.217 0.000 0.827 69 D CB -0.311 40.394 40.800 -0.159 0.000 0.966 69 D HN 0.198 nan 8.370 nan 0.000 0.456 70 T N 0.823 115.169 114.554 -0.347 0.000 2.708 70 T HA -0.099 4.251 4.350 0.000 0.000 0.266 70 T C 2.060 176.421 174.700 -0.565 0.000 1.037 70 T CA 1.540 63.442 62.100 -0.331 0.000 1.146 70 T CB -0.394 68.273 68.868 -0.335 0.000 0.865 70 T HN 0.183 nan 8.240 nan 0.000 0.435 71 A N 1.587 123.718 122.820 -1.148 0.000 1.948 71 A HA -0.203 4.117 4.320 0.000 0.000 0.220 71 A C 2.406 179.800 177.584 -0.318 0.000 1.177 71 A CA 1.371 52.740 52.037 -1.113 0.000 0.636 71 A CB -0.554 17.811 19.000 -1.059 0.000 0.815 71 A HN 0.348 nan 8.150 nan 0.000 0.449 72 Q N -0.701 118.953 119.800 -0.243 0.000 2.016 72 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 72 Q C 2.184 178.152 176.000 -0.053 0.000 0.978 72 Q CA 1.109 56.846 55.803 -0.109 0.000 0.833 72 Q CB -0.506 28.168 28.738 -0.107 0.000 0.895 72 Q HN 0.593 nan 8.270 nan 0.000 0.427 73 I N 0.451 120.993 120.570 -0.046 0.000 2.127 73 I HA -0.234 3.937 4.170 0.000 0.000 0.241 73 I C 2.224 178.359 176.117 0.029 0.000 1.075 73 I CA 1.098 62.380 61.300 -0.030 0.000 1.334 73 I CB -1.407 36.572 38.000 -0.035 0.000 1.040 73 I HN 0.069 nan 8.210 nan 0.000 0.405 74 F N 0.877 120.763 119.950 -0.105 0.000 2.236 74 F HA -0.218 4.310 4.527 0.000 0.000 0.302 74 F C 2.702 178.501 175.800 -0.002 0.000 1.073 74 F CA 1.494 59.491 58.000 -0.005 0.000 1.336 74 F CB -0.705 38.392 39.000 0.162 0.000 1.040 74 F HN 0.115 nan 8.300 nan 0.000 0.507 75 R N -0.297 120.278 120.500 0.125 0.000 2.119 75 R HA -0.048 4.292 4.340 0.000 0.000 0.222 75 R C 2.121 178.405 176.300 -0.027 0.000 1.088 75 R CA 0.826 56.963 56.100 0.061 0.000 0.984 75 R CB -0.257 30.071 30.300 0.047 0.000 0.884 75 R HN 0.158 nan 8.270 nan 0.000 0.447 76 V N 1.758 121.634 119.914 -0.064 0.000 2.270 76 V HA -0.239 3.881 4.120 0.000 0.000 0.245 76 V C 1.767 177.754 176.094 -0.178 0.000 1.043 76 V CA 1.825 64.058 62.300 -0.112 0.000 1.014 76 V CB -0.548 31.204 31.823 -0.118 0.000 0.645 76 V HN 0.397 nan 8.190 nan 0.000 0.447 77 N N 0.253 118.818 118.700 -0.225 0.000 2.060 77 N HA -0.200 4.540 4.740 0.000 0.000 0.195 77 N C 1.722 177.043 175.510 -0.314 0.000 1.028 77 N CA 1.579 54.426 53.050 -0.339 0.000 0.861 77 N CB -0.625 37.566 38.487 -0.494 0.000 1.029 77 N HN 0.372 nan 8.380 nan 0.000 0.428 78 L N 0.449 121.561 121.223 -0.183 0.000 2.127 78 L HA -0.131 4.209 4.340 0.000 0.000 0.211 78 L C 2.604 179.385 176.870 -0.148 0.000 1.089 78 L CA 0.988 55.764 54.840 -0.106 0.000 0.757 78 L CB -0.139 41.944 42.059 0.041 0.000 0.899 78 L HN 0.175 nan 8.230 nan 0.000 0.434 79 R N -0.929 119.475 120.500 -0.160 0.000 2.057 79 R HA -0.116 4.225 4.340 0.000 0.000 0.229 79 R C 2.274 178.409 176.300 -0.275 0.000 1.136 79 R CA 1.820 57.822 56.100 -0.163 0.000 0.952 79 R CB -0.283 29.940 30.300 -0.128 0.000 0.848 79 R HN 0.240 nan 8.270 nan 0.000 0.430 80 T N 1.784 116.120 114.554 -0.363 0.000 2.624 80 T HA -0.193 4.157 4.350 0.000 0.000 0.268 80 T C 1.783 175.998 174.700 -0.809 0.000 1.041 80 T CA 1.619 63.369 62.100 -0.584 0.000 1.159 80 T CB -0.262 68.215 68.868 -0.652 0.000 0.863 80 T HN 0.143 nan 8.240 nan 0.000 0.434 81 L N 0.392 121.203 121.223 -0.687 0.000 2.191 81 L HA 0.001 4.341 4.340 0.000 0.000 0.212 81 L C 2.686 179.369 176.870 -0.311 0.000 1.103 81 L CA 1.108 55.577 54.840 -0.619 0.000 0.769 81 L CB -0.457 41.060 42.059 -0.903 0.000 0.908 81 L HN 0.128 nan 8.230 nan 0.000 0.438 82 R N 0.071 120.408 120.500 -0.272 0.000 2.148 82 R HA -0.115 4.225 4.340 0.000 0.000 0.227 82 R C 2.146 178.391 176.300 -0.092 0.000 1.103 82 R CA 1.173 57.180 56.100 -0.156 0.000 0.983 82 R CB -0.269 29.944 30.300 -0.145 0.000 0.874 82 R HN 0.399 nan 8.270 nan 0.000 0.451 83 G N -0.266 108.422 108.800 -0.186 0.000 2.425 83 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 83 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 83 G C 0.784 175.657 174.900 -0.045 0.000 1.201 83 G CA 0.340 45.360 45.100 -0.134 0.000 0.799 83 G HN 0.261 nan 8.290 nan 0.000 0.534 84 Y N 0.342 120.528 120.300 -0.191 0.000 2.181 84 Y HA -0.137 4.414 4.550 0.000 0.000 0.284 84 Y C 2.149 177.812 175.900 -0.394 0.000 1.179 84 Y CA 0.387 58.292 58.100 -0.325 0.000 1.179 84 Y CB -1.019 37.156 38.460 -0.475 0.000 0.973 84 Y HN 0.348 nan 8.280 nan 0.000 0.519 85 Y N -0.021 120.325 120.300 0.077 0.000 2.470 85 Y HA 0.159 4.709 4.550 0.000 0.000 0.284 85 Y C 0.396 176.316 175.900 0.033 0.000 1.188 85 Y CA -0.537 57.599 58.100 0.060 0.000 1.269 85 Y CB -0.632 37.874 38.460 0.077 0.000 1.094 85 Y HN 0.080 nan 8.280 nan 0.000 0.518 86 N N 2.235 120.997 118.700 0.104 0.000 2.667 86 N HA -0.235 4.505 4.740 0.000 0.000 0.263 86 N C -0.807 174.754 175.510 0.086 0.000 1.038 86 N CA 0.775 53.867 53.050 0.069 0.000 0.749 86 N CB -0.889 37.634 38.487 0.061 0.000 0.892 86 N HN 0.579 nan 8.380 nan 0.000 0.546 87 Q N -0.052 119.789 119.800 0.068 0.000 2.309 87 Q HA 0.376 4.716 4.340 0.000 0.000 0.264 87 Q C 0.102 176.130 176.000 0.047 0.000 1.008 87 Q CA -0.540 55.300 55.803 0.062 0.000 0.853 87 Q CB 1.803 30.547 28.738 0.011 0.000 1.314 87 Q HN 0.319 nan 8.270 nan 0.000 0.448 88 S N 0.987 116.733 115.700 0.076 0.000 2.552 88 S HA -0.100 4.370 4.470 0.000 0.000 0.289 88 S C 0.839 175.491 174.600 0.087 0.000 1.304 88 S CA 0.052 58.294 58.200 0.070 0.000 1.063 88 S CB 0.637 63.882 63.200 0.075 0.000 0.848 88 S HN 0.800 nan 8.310 nan 0.000 0.499 89 E N 3.145 123.381 120.200 0.060 0.000 2.511 89 E HA 0.052 4.402 4.350 0.000 0.000 0.196 89 E C 1.192 177.836 176.600 0.075 0.000 1.066 89 E CA 0.568 57.005 56.400 0.062 0.000 0.871 89 E CB -0.264 29.456 29.700 0.033 0.000 0.863 89 E HN 0.778 nan 8.360 nan 0.000 0.520 90 A N 0.423 123.287 122.820 0.073 0.000 2.308 90 A HA 0.324 4.644 4.320 0.000 0.000 0.217 90 A C 0.910 178.529 177.584 0.058 0.000 1.216 90 A CA 0.329 52.400 52.037 0.057 0.000 0.864 90 A CB 0.321 19.346 19.000 0.041 0.000 0.902 90 A HN 0.225 nan 8.150 nan 0.000 0.499 91 G N -0.990 107.870 108.800 0.099 0.000 2.454 91 G HA2 0.457 4.417 3.960 0.000 0.000 0.329 91 G HA3 0.457 4.417 3.960 0.000 0.000 0.329 91 G C -0.385 174.518 174.900 0.004 0.000 1.177 91 G CA -0.138 44.984 45.100 0.037 0.000 0.951 91 G HN 0.131 nan 8.290 nan 0.000 0.485 92 S N -0.286 115.305 115.700 -0.180 0.000 2.586 92 S HA 0.592 5.062 4.470 0.000 0.000 0.274 92 S C -0.540 173.697 174.600 -0.605 0.000 1.281 92 S CA -0.654 57.436 58.200 -0.183 0.000 1.035 92 S CB 0.294 63.421 63.200 -0.121 0.000 0.962 92 S HN 0.568 nan 8.310 nan 0.000 0.512 93 H N 1.131 120.189 119.070 -0.021 0.000 2.980 93 H HA 0.387 4.943 4.556 0.000 0.000 0.367 93 H C -1.053 174.249 175.328 -0.044 0.000 1.206 93 H CA -0.715 55.273 56.048 -0.099 0.000 1.126 93 H CB 1.824 31.551 29.762 -0.058 0.000 1.838 93 H HN 0.526 nan 8.280 nan 0.000 0.552 94 T N 2.393 116.930 114.554 -0.028 0.000 2.812 94 T HA 0.310 4.660 4.350 0.000 0.000 0.282 94 T C -0.459 174.320 174.700 0.133 0.000 0.990 94 T CA -0.677 61.457 62.100 0.056 0.000 0.960 94 T CB 1.441 70.308 68.868 -0.003 0.000 0.948 94 T HN 0.191 nan 8.240 nan 0.000 0.438 95 L N 3.517 124.904 121.223 0.273 0.000 2.305 95 L HA 0.574 4.914 4.340 0.000 0.000 0.284 95 L C -0.576 176.563 176.870 0.448 0.000 1.013 95 L CA -0.108 54.931 54.840 0.331 0.000 0.819 95 L CB 1.434 43.617 42.059 0.207 0.000 1.227 95 L HN 0.637 nan 8.230 nan 0.000 0.417 96 Q N 3.429 123.491 119.800 0.436 0.000 2.387 96 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 96 Q C -1.962 174.402 176.000 0.608 0.000 1.089 96 Q CA -0.506 55.587 55.803 0.483 0.000 0.824 96 Q CB 2.655 31.586 28.738 0.322 0.000 1.367 96 Q HN 0.672 nan 8.270 nan 0.000 0.443 97 W N 4.886 126.387 121.300 0.335 0.000 2.968 97 W HA 0.522 5.182 4.660 0.000 0.000 0.337 97 W C -1.833 174.737 176.519 0.085 0.000 1.060 97 W CA -0.791 56.629 57.345 0.126 0.000 1.240 97 W CB 1.206 30.799 29.460 0.222 0.000 1.370 97 W HN 0.619 nan 8.180 nan 0.000 0.459 98 M N 5.586 125.133 119.600 -0.089 0.000 2.465 98 M HA 0.725 5.205 4.480 0.000 0.000 0.316 98 M C -1.735 174.348 176.300 -0.362 0.000 1.121 98 M CA -0.629 54.412 55.300 -0.431 0.000 0.934 98 M CB 2.612 34.889 32.600 -0.539 0.000 1.692 98 M HN 0.628 nan 8.290 nan 0.000 0.444 99 H N 0.220 118.968 119.070 -0.536 0.000 2.996 99 H HA 0.957 5.513 4.556 0.000 0.000 0.368 99 H C -1.240 173.762 175.328 -0.544 0.000 1.185 99 H CA -0.544 55.172 56.048 -0.554 0.000 1.160 99 H CB 1.783 31.226 29.762 -0.531 0.000 1.820 99 H HN 1.134 nan 8.280 nan 0.000 0.547 100 G N -0.296 107.996 108.800 -0.846 0.000 2.601 100 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 100 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 100 G C -1.169 173.463 174.900 -0.448 0.000 1.456 100 G CA -0.458 44.359 45.100 -0.471 0.000 0.804 100 G HN 1.324 nan 8.290 nan 0.000 0.499 101 c N -0.725 117.790 118.600 -0.143 0.000 2.802 101 c HA 0.954 5.525 4.570 0.000 0.000 0.307 101 c C -0.539 173.472 174.090 -0.132 0.000 1.222 101 c CA -1.014 55.190 56.329 -0.208 0.000 1.580 101 c CB 1.313 43.662 42.510 -0.268 0.000 2.119 101 c HN 0.880 nan 8.230 nan 0.000 0.479 102 E N 0.980 121.024 120.200 -0.260 0.000 2.312 102 E HA 0.682 5.032 4.350 0.000 0.000 0.267 102 E C -1.216 175.252 176.600 -0.220 0.000 0.894 102 E CA -0.620 55.694 56.400 -0.143 0.000 0.773 102 E CB 2.222 31.892 29.700 -0.051 0.000 1.241 102 E HN 0.645 nan 8.360 nan 0.000 0.432 103 L N 0.977 122.160 121.223 -0.066 0.000 2.334 103 L HA 0.555 4.895 4.340 0.000 0.000 0.272 103 L C 0.728 177.601 176.870 0.005 0.000 1.020 103 L CA -0.924 53.913 54.840 -0.006 0.000 0.812 103 L CB 1.442 43.568 42.059 0.111 0.000 1.264 103 L HN 0.609 nan 8.230 nan 0.000 0.439 104 G N 0.777 109.598 108.800 0.035 0.000 2.572 104 G HA2 0.282 4.242 3.960 0.000 0.000 0.261 104 G HA3 0.282 4.242 3.960 0.000 0.000 0.261 104 G C -2.018 172.891 174.900 0.015 0.000 1.197 104 G CA -0.999 44.118 45.100 0.028 0.000 0.870 104 G HN 0.469 nan 8.290 nan 0.000 0.548 105 P HA -0.065 nan 4.420 nan 0.000 0.223 105 P C 1.150 178.455 177.300 0.008 0.000 1.144 105 P CA 1.191 64.281 63.100 -0.017 0.000 0.783 105 P CB 0.233 31.919 31.700 -0.024 0.000 0.771 106 D N -1.531 118.883 120.400 0.022 0.000 2.319 106 D HA 0.030 4.671 4.640 0.000 0.000 0.230 106 D C 1.369 177.698 176.300 0.048 0.000 1.094 106 D CA 0.553 54.571 54.000 0.030 0.000 0.856 106 D CB -0.725 40.094 40.800 0.032 0.000 0.915 106 D HN 0.197 nan 8.370 nan 0.000 0.517 107 G N 0.748 109.587 108.800 0.066 0.000 2.234 107 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 107 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 107 G C 0.540 175.552 174.900 0.185 0.000 0.987 107 G CA 0.452 45.613 45.100 0.103 0.000 0.625 107 G HN 0.521 nan 8.290 nan 0.000 0.532 108 R N -1.104 119.484 120.500 0.147 0.000 2.981 108 R HA 0.706 5.046 4.340 0.000 0.000 0.228 108 R C 0.390 176.778 176.300 0.147 0.000 1.421 108 R CA -0.883 55.315 56.100 0.164 0.000 1.073 108 R CB 0.317 30.704 30.300 0.146 0.000 1.568 108 R HN 0.150 nan 8.270 nan 0.000 0.514 109 F N 0.727 120.691 119.950 0.023 0.000 2.650 109 F HA -0.069 4.458 4.527 0.000 0.000 0.355 109 F C 0.600 176.416 175.800 0.027 0.000 1.163 109 F CA 0.533 58.541 58.000 0.012 0.000 1.374 109 F CB 0.400 39.396 39.000 -0.007 0.000 1.065 109 F HN 0.368 nan 8.300 nan 0.000 0.616 110 L N 3.056 124.278 121.223 -0.003 0.000 3.099 110 L HA 0.401 4.741 4.340 0.000 0.000 0.165 110 L C -0.572 176.471 176.870 0.288 0.000 1.151 110 L CA 0.335 55.271 54.840 0.160 0.000 0.878 110 L CB -0.094 41.960 42.059 -0.009 0.000 1.615 110 L HN 0.723 nan 8.230 nan 0.000 0.545 111 R N -0.650 119.824 120.500 -0.044 0.000 2.774 111 R HA 0.745 5.085 4.340 0.000 0.000 0.272 111 R C -1.051 175.213 176.300 -0.059 0.000 1.000 111 R CA -0.452 55.764 56.100 0.192 0.000 0.906 111 R CB 1.386 31.775 30.300 0.148 0.000 1.227 111 R HN 0.240 nan 8.270 nan 0.000 0.468 112 G N 1.168 110.109 108.800 0.235 0.000 2.612 112 G HA2 0.642 4.602 3.960 0.000 0.000 0.298 112 G HA3 0.642 4.602 3.960 0.000 0.000 0.298 112 G C -1.800 173.226 174.900 0.210 0.000 1.336 112 G CA -0.871 44.300 45.100 0.119 0.000 0.953 112 G HN 0.667 nan 8.290 nan 0.000 0.482 113 Y N -1.364 118.990 120.300 0.089 0.000 2.655 113 Y HA 0.871 5.421 4.550 0.000 0.000 0.336 113 Y C -0.806 175.163 175.900 0.115 0.000 1.154 113 Y CA -1.480 56.670 58.100 0.082 0.000 1.055 113 Y CB 2.093 40.586 38.460 0.054 0.000 1.295 113 Y HN 0.685 nan 8.280 nan 0.000 0.465 114 E N 0.961 121.325 120.200 0.274 0.000 2.354 114 E HA 0.470 4.820 4.350 0.000 0.000 0.283 114 E C -1.969 174.865 176.600 0.391 0.000 0.938 114 E CA -0.596 55.971 56.400 0.279 0.000 0.777 114 E CB 1.964 31.839 29.700 0.292 0.000 1.222 114 E HN 0.746 nan 8.360 nan 0.000 0.423 115 Q N 2.484 122.505 119.800 0.369 0.000 2.435 115 Q HA 0.437 4.778 4.340 0.000 0.000 0.282 115 Q C -1.483 174.703 176.000 0.311 0.000 1.020 115 Q CA -0.789 55.253 55.803 0.399 0.000 0.820 115 Q CB 1.997 30.932 28.738 0.328 0.000 1.436 115 Q HN 0.437 nan 8.270 nan 0.000 0.395 116 F N 0.281 120.522 119.950 0.486 0.000 2.561 116 F HA 0.846 5.373 4.527 0.000 0.000 0.321 116 F C -0.106 175.913 175.800 0.365 0.000 1.065 116 F CA -0.639 57.609 58.000 0.413 0.000 0.934 116 F CB 2.186 41.352 39.000 0.276 0.000 1.215 116 F HN 0.601 nan 8.300 nan 0.000 0.471 117 A N 1.778 124.905 122.820 0.511 0.000 2.539 117 A HA 0.746 5.066 4.320 0.000 0.000 0.296 117 A C -2.455 175.334 177.584 0.342 0.000 1.073 117 A CA -0.627 51.645 52.037 0.391 0.000 0.700 117 A CB 1.494 20.671 19.000 0.294 0.000 1.296 117 A HN 0.710 nan 8.150 nan 0.000 0.405 118 Y N 0.868 121.231 120.300 0.105 0.000 2.442 118 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 118 Y C -0.318 175.586 175.900 0.006 0.000 0.976 118 Y CA -0.807 57.283 58.100 -0.016 0.000 1.040 118 Y CB 1.553 39.879 38.460 -0.223 0.000 1.228 118 Y HN 0.867 nan 8.280 nan 0.000 0.451 119 D N 4.436 124.407 120.400 -0.715 0.000 2.706 119 D HA -0.205 4.435 4.640 0.000 0.000 0.230 119 D C 1.206 177.402 176.300 -0.173 0.000 1.184 119 D CA 2.066 55.783 54.000 -0.472 0.000 0.628 119 D CB -1.073 39.405 40.800 -0.536 0.000 1.019 119 D HN 1.310 nan 8.370 nan 0.000 0.415 120 G N -0.399 108.358 108.800 -0.070 0.000 2.176 120 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 120 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 120 G C 0.305 175.239 174.900 0.056 0.000 0.979 120 G CA 0.947 46.050 45.100 0.003 0.000 0.641 120 G HN 0.745 nan 8.290 nan 0.000 0.530 121 K N 0.431 120.886 120.400 0.091 0.000 2.395 121 K HA 0.559 4.879 4.320 0.000 0.000 0.247 121 K C -1.016 175.720 176.600 0.227 0.000 0.973 121 K CA -0.836 55.538 56.287 0.144 0.000 0.828 121 K CB 1.239 33.819 32.500 0.133 0.000 1.272 121 K HN -0.099 nan 8.250 nan 0.000 0.439 122 D N 2.143 122.673 120.400 0.217 0.000 2.493 122 D HA 0.005 4.645 4.640 0.000 0.000 0.240 122 D C -0.316 176.198 176.300 0.356 0.000 1.142 122 D CA 0.636 54.797 54.000 0.269 0.000 0.872 122 D CB 0.426 41.350 40.800 0.206 0.000 1.173 122 D HN 0.561 nan 8.370 nan 0.000 0.467 123 Y N 2.160 122.611 120.300 0.251 0.000 2.769 123 Y HA 0.292 4.842 4.550 0.000 0.000 0.266 123 Y C -0.503 175.522 175.900 0.208 0.000 1.091 123 Y CA -0.232 58.006 58.100 0.231 0.000 1.272 123 Y CB 0.668 39.277 38.460 0.249 0.000 1.469 123 Y HN 0.328 nan 8.280 nan 0.000 0.475 124 L N 1.347 122.814 121.223 0.408 0.000 2.470 124 L HA 0.519 4.859 4.340 0.000 0.000 0.268 124 L C -1.438 175.769 176.870 0.561 0.000 0.964 124 L CA -0.171 54.862 54.840 0.322 0.000 0.839 124 L CB 2.056 44.224 42.059 0.183 0.000 1.276 124 L HN 0.065 nan 8.230 nan 0.000 0.403 125 T N 4.740 119.595 114.554 0.501 0.000 2.824 125 T HA 0.479 4.830 4.350 0.000 0.000 0.282 125 T C -0.667 174.284 174.700 0.419 0.000 0.993 125 T CA -0.490 61.904 62.100 0.491 0.000 0.967 125 T CB 1.553 70.598 68.868 0.294 0.000 0.960 125 T HN 0.519 nan 8.240 nan 0.000 0.441 126 L N 4.131 125.451 121.223 0.161 0.000 2.462 126 L HA 0.266 4.607 4.340 0.000 0.000 0.272 126 L C 0.347 177.101 176.870 -0.192 0.000 1.166 126 L CA 0.001 54.509 54.840 -0.554 0.000 0.880 126 L CB -0.076 41.585 42.059 -0.663 0.000 1.142 126 L HN 0.510 nan 8.230 nan 0.000 0.473 127 N N 3.587 122.157 118.700 -0.218 0.000 2.354 127 N HA 0.027 4.767 4.740 0.000 0.000 0.246 127 N C 0.866 176.347 175.510 -0.048 0.000 1.285 127 N CA -0.328 52.679 53.050 -0.072 0.000 0.925 127 N CB 0.543 38.996 38.487 -0.057 0.000 1.174 127 N HN 0.619 nan 8.380 nan 0.000 0.478 128 E N 0.851 121.051 120.200 0.000 0.000 2.049 128 E HA -0.244 4.107 4.350 0.000 0.000 0.198 128 E C 1.026 177.632 176.600 0.010 0.000 1.007 128 E CA 1.405 57.820 56.400 0.025 0.000 0.809 128 E CB -0.287 29.431 29.700 0.029 0.000 0.749 128 E HN 0.665 nan 8.360 nan 0.000 0.450 129 D N 1.299 121.690 120.400 -0.015 0.000 2.265 129 D HA -0.203 4.437 4.640 0.000 0.000 0.208 129 D C 1.157 177.428 176.300 -0.047 0.000 0.977 129 D CA 0.583 54.566 54.000 -0.028 0.000 0.871 129 D CB -0.245 40.537 40.800 -0.029 0.000 0.925 129 D HN 0.254 nan 8.370 nan 0.000 0.485 130 L N -1.112 120.067 121.223 -0.072 0.000 3.938 130 L HA -0.249 4.092 4.340 0.000 0.000 0.405 130 L C 0.808 177.605 176.870 -0.122 0.000 1.202 130 L CA 0.473 55.250 54.840 -0.106 0.000 0.920 130 L CB -1.603 40.434 42.059 -0.036 0.000 2.054 130 L HN 0.214 nan 8.230 nan 0.000 0.815 131 R N -1.324 119.100 120.500 -0.126 0.000 2.541 131 R HA 0.284 4.625 4.340 0.000 0.000 0.332 131 R C 0.536 176.787 176.300 -0.082 0.000 0.951 131 R CA 0.688 56.743 56.100 -0.075 0.000 1.136 131 R CB 1.162 31.444 30.300 -0.031 0.000 1.449 131 R HN 0.401 nan 8.270 nan 0.000 0.531 132 S N -0.687 114.903 115.700 -0.184 0.000 2.638 132 S HA 0.622 5.092 4.470 0.000 0.000 0.274 132 S C -1.614 172.811 174.600 -0.293 0.000 1.157 132 S CA -0.976 57.157 58.200 -0.110 0.000 0.826 132 S CB 1.372 64.572 63.200 -0.000 0.000 1.139 132 S HN 0.217 nan 8.310 nan 0.000 0.474 133 W N 0.153 121.483 121.300 0.050 0.000 2.761 133 W HA 0.645 5.305 4.660 0.000 0.000 0.340 133 W C -0.591 175.945 176.519 0.028 0.000 1.072 133 W CA -0.544 56.834 57.345 0.056 0.000 1.215 133 W CB 2.119 31.607 29.460 0.046 0.000 1.420 133 W HN 0.605 nan 8.180 nan 0.000 0.519 134 T N 2.428 117.167 114.554 0.309 0.000 2.809 134 T HA 0.636 4.986 4.350 0.000 0.000 0.296 134 T C 0.127 174.905 174.700 0.131 0.000 1.015 134 T CA -0.423 61.778 62.100 0.167 0.000 0.954 134 T CB 0.656 69.603 68.868 0.132 0.000 0.950 134 T HN 0.520 nan 8.240 nan 0.000 0.450 135 A N 2.600 125.439 122.820 0.032 0.000 2.272 135 A HA 0.658 4.978 4.320 0.000 0.000 0.275 135 A C 0.924 178.478 177.584 -0.049 0.000 1.096 135 A CA -0.381 51.603 52.037 -0.088 0.000 0.822 135 A CB 0.487 19.380 19.000 -0.179 0.000 1.088 135 A HN 0.663 nan 8.150 nan 0.000 0.495 136 V N -0.441 119.419 119.914 -0.091 0.000 3.497 136 V HA 0.155 4.276 4.120 0.000 0.000 0.272 136 V C 0.218 176.310 176.094 -0.004 0.000 1.474 136 V CA 0.584 62.881 62.300 -0.004 0.000 1.025 136 V CB 0.237 32.099 31.823 0.064 0.000 0.820 136 V HN 0.904 nan 8.190 nan 0.000 0.437 137 D N -0.773 119.581 120.400 -0.078 0.000 2.784 137 D HA 0.307 4.947 4.640 0.000 0.000 0.256 137 D C 1.177 177.409 176.300 -0.113 0.000 1.129 137 D CA 0.767 54.752 54.000 -0.026 0.000 1.102 137 D CB 2.245 43.090 40.800 0.076 0.000 1.330 137 D HN 0.114 nan 8.370 nan 0.000 0.626 138 T N -2.240 112.239 114.554 -0.125 0.000 3.037 138 T HA 0.232 4.582 4.350 0.000 0.000 0.252 138 T C 1.667 176.190 174.700 -0.296 0.000 1.073 138 T CA 1.005 63.000 62.100 -0.175 0.000 1.091 138 T CB 0.079 68.868 68.868 -0.131 0.000 0.935 138 T HN 0.263 nan 8.240 nan 0.000 0.488 139 A N 1.779 124.394 122.820 -0.342 0.000 1.902 139 A HA 0.387 4.707 4.320 0.000 0.000 0.217 139 A C 2.770 180.041 177.584 -0.522 0.000 1.181 139 A CA 1.708 53.420 52.037 -0.543 0.000 0.623 139 A CB -1.391 17.314 19.000 -0.491 0.000 0.818 139 A HN 0.787 nan 8.150 nan 0.000 0.443 140 A N -0.548 121.979 122.820 -0.488 0.000 2.019 140 A HA -0.189 4.131 4.320 0.000 0.000 0.219 140 A C 2.081 179.384 177.584 -0.469 0.000 1.164 140 A CA 1.507 53.078 52.037 -0.776 0.000 0.644 140 A CB -0.496 17.977 19.000 -0.878 0.000 0.805 140 A HN 0.688 nan 8.150 nan 0.000 0.449 141 Q N -0.431 119.161 119.800 -0.346 0.000 2.079 141 Q HA -0.101 4.240 4.340 0.000 0.000 0.200 141 Q C 2.038 177.874 176.000 -0.274 0.000 0.974 141 Q CA 1.419 57.071 55.803 -0.252 0.000 0.840 141 Q CB -0.357 28.264 28.738 -0.195 0.000 0.898 141 Q HN 0.740 nan 8.270 nan 0.000 0.430 142 I N 0.725 121.075 120.570 -0.368 0.000 2.208 142 I HA -0.271 3.900 4.170 0.000 0.000 0.245 142 I C 2.308 178.253 176.117 -0.286 0.000 1.097 142 I CA 0.943 62.026 61.300 -0.361 0.000 1.363 142 I CB -0.219 37.436 38.000 -0.574 0.000 1.051 142 I HN 0.092 nan 8.210 nan 0.000 0.413 143 S N -0.122 115.397 115.700 -0.302 0.000 2.383 143 S HA -0.211 4.259 4.470 0.000 0.000 0.227 143 S C 1.937 176.348 174.600 -0.314 0.000 1.026 143 S CA 1.205 59.270 58.200 -0.226 0.000 0.981 143 S CB -0.203 62.916 63.200 -0.133 0.000 0.818 143 S HN 0.449 nan 8.310 nan 0.000 0.472 144 E N 1.023 121.046 120.200 -0.296 0.000 2.051 144 E HA -0.272 4.078 4.350 0.000 0.000 0.192 144 E C 2.178 178.672 176.600 -0.178 0.000 0.991 144 E CA 1.480 57.738 56.400 -0.238 0.000 0.799 144 E CB -0.084 29.535 29.700 -0.134 0.000 0.748 144 E HN 0.706 nan 8.360 nan 0.000 0.449 145 Q N 0.747 120.456 119.800 -0.151 0.000 2.079 145 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 145 Q C 2.081 178.014 176.000 -0.112 0.000 0.974 145 Q CA 1.529 57.269 55.803 -0.104 0.000 0.840 145 Q CB -0.318 28.364 28.738 -0.094 0.000 0.898 145 Q HN 0.032 nan 8.270 nan 0.000 0.430 146 K N 0.505 120.818 120.400 -0.145 0.000 2.059 146 K HA -0.220 4.100 4.320 0.000 0.000 0.212 146 K C 2.331 178.834 176.600 -0.162 0.000 1.050 146 K CA 1.725 57.928 56.287 -0.141 0.000 0.927 146 K CB -0.345 32.062 32.500 -0.155 0.000 0.714 146 K HN 0.275 nan 8.250 nan 0.000 0.447 147 S N 0.552 116.106 115.700 -0.243 0.000 2.343 147 S HA -0.122 4.348 4.470 0.000 0.000 0.219 147 S C 1.617 176.148 174.600 -0.115 0.000 1.033 147 S CA 1.486 59.506 58.200 -0.299 0.000 1.014 147 S CB -0.337 62.465 63.200 -0.664 0.000 0.915 147 S HN 0.396 nan 8.310 nan 0.000 0.435 148 N N 1.585 120.263 118.700 -0.037 0.000 2.120 148 N HA -0.107 4.634 4.740 0.000 0.000 0.188 148 N C 1.198 176.730 175.510 0.037 0.000 1.024 148 N CA 1.457 54.550 53.050 0.072 0.000 0.852 148 N CB -0.849 37.691 38.487 0.087 0.000 1.003 148 N HN 0.414 nan 8.380 nan 0.000 0.424 149 D N 1.021 121.417 120.400 -0.007 0.000 2.182 149 D HA -0.076 4.564 4.640 0.000 0.000 0.201 149 D C 1.721 178.016 176.300 -0.007 0.000 0.986 149 D CA 0.983 54.977 54.000 -0.010 0.000 0.847 149 D CB -0.262 40.520 40.800 -0.031 0.000 0.942 149 D HN 0.300 nan 8.370 nan 0.000 0.467 150 A N -0.546 122.261 122.820 -0.022 0.000 2.067 150 A HA 0.117 4.437 4.320 0.000 0.000 0.217 150 A C 1.187 178.784 177.584 0.022 0.000 1.156 150 A CA 1.050 53.073 52.037 -0.024 0.000 0.683 150 A CB 0.076 19.033 19.000 -0.071 0.000 0.808 150 A HN 0.034 nan 8.150 nan 0.000 0.455 151 S N -1.090 114.648 115.700 0.062 0.000 3.808 151 S HA -0.125 4.345 4.470 0.000 0.000 0.312 151 S C 0.878 175.584 174.600 0.176 0.000 1.134 151 S CA 0.756 59.029 58.200 0.122 0.000 0.884 151 S CB -1.460 61.805 63.200 0.108 0.000 0.918 151 S HN 0.726 nan 8.310 nan 0.000 0.523 152 E N 0.958 121.270 120.200 0.187 0.000 2.047 152 E HA -0.078 4.272 4.350 0.000 0.000 0.191 152 E C 2.439 179.288 176.600 0.415 0.000 0.987 152 E CA 1.174 57.717 56.400 0.238 0.000 0.799 152 E CB -0.638 29.164 29.700 0.171 0.000 0.752 152 E HN 0.752 nan 8.360 nan 0.000 0.449 153 A N 2.149 125.295 122.820 0.544 0.000 1.997 153 A HA -0.253 4.067 4.320 0.000 0.000 0.221 153 A C 2.007 179.704 177.584 0.189 0.000 1.172 153 A CA 1.659 53.871 52.037 0.291 0.000 0.645 153 A CB -0.377 18.660 19.000 0.063 0.000 0.813 153 A HN 0.096 nan 8.150 nan 0.000 0.454 154 E N -0.446 119.875 120.200 0.202 0.000 2.058 154 E HA -0.207 4.143 4.350 0.000 0.000 0.194 154 E C 1.828 178.528 176.600 0.166 0.000 0.997 154 E CA 1.801 58.291 56.400 0.150 0.000 0.801 154 E CB -0.695 29.090 29.700 0.141 0.000 0.746 154 E HN 0.839 nan 8.360 nan 0.000 0.450 155 H N 0.750 119.890 119.070 0.117 0.000 2.270 155 H HA -0.045 4.511 4.556 0.000 0.000 0.299 155 H C 2.188 177.609 175.328 0.155 0.000 1.077 155 H CA 1.734 57.853 56.048 0.119 0.000 1.294 155 H CB 0.045 29.874 29.762 0.112 0.000 1.371 155 H HN 0.025 nan 8.280 nan 0.000 0.491 156 Q N 0.213 120.222 119.800 0.349 0.000 2.197 156 Q HA -0.168 4.172 4.340 0.000 0.000 0.207 156 Q C 2.339 178.479 176.000 0.234 0.000 0.984 156 Q CA 1.212 57.197 55.803 0.303 0.000 0.869 156 Q CB -0.235 28.695 28.738 0.320 0.000 0.906 156 Q HN 0.430 nan 8.270 nan 0.000 0.426 157 R N -0.238 120.359 120.500 0.161 0.000 2.090 157 R HA -0.003 4.338 4.340 0.000 0.000 0.228 157 R C 2.109 178.468 176.300 0.098 0.000 1.110 157 R CA 0.915 57.074 56.100 0.100 0.000 0.973 157 R CB -0.049 30.273 30.300 0.036 0.000 0.869 157 R HN 0.226 nan 8.270 nan 0.000 0.440 158 A N 0.375 123.255 122.820 0.101 0.000 1.845 158 A HA -0.251 4.069 4.320 0.000 0.000 0.215 158 A C 1.954 179.614 177.584 0.128 0.000 1.195 158 A CA 1.529 53.613 52.037 0.079 0.000 0.616 158 A CB -1.125 17.900 19.000 0.041 0.000 0.832 158 A HN 0.553 nan 8.150 nan 0.000 0.443 159 Y N 0.551 120.891 120.300 0.067 0.000 2.040 159 Y HA -0.265 4.285 4.550 0.000 0.000 0.275 159 Y C 2.023 177.984 175.900 0.102 0.000 1.171 159 Y CA 2.123 60.267 58.100 0.072 0.000 1.123 159 Y CB -0.643 37.843 38.460 0.042 0.000 0.963 159 Y HN 0.213 nan 8.280 nan 0.000 0.493 160 L N -0.036 121.199 121.223 0.021 0.000 2.079 160 L HA -0.232 4.108 4.340 0.000 0.000 0.210 160 L C 2.357 179.302 176.870 0.125 0.000 1.081 160 L CA 1.935 56.747 54.840 -0.048 0.000 0.752 160 L CB -0.437 41.709 42.059 0.145 0.000 0.896 160 L HN 0.391 nan 8.230 nan 0.000 0.433 161 E N -0.922 119.396 120.200 0.196 0.000 2.250 161 E HA -0.097 4.253 4.350 0.000 0.000 0.192 161 E C 0.874 177.590 176.600 0.194 0.000 0.986 161 E CA 0.653 57.232 56.400 0.299 0.000 0.849 161 E CB 0.316 29.997 29.700 -0.032 0.000 0.797 161 E HN 0.535 nan 8.360 nan 0.000 0.482 162 D N -0.465 119.975 120.400 0.065 0.000 2.949 162 D HA 0.017 4.657 4.640 0.000 0.000 0.247 162 D C 1.809 178.117 176.300 0.014 0.000 1.552 162 D CA 0.639 54.662 54.000 0.038 0.000 1.231 162 D CB -0.918 39.908 40.800 0.043 0.000 0.990 162 D HN -0.167 nan 8.370 nan 0.000 0.270 163 T N 1.201 115.792 114.554 0.061 0.000 2.616 163 T HA -0.309 4.042 4.350 0.000 0.000 0.261 163 T C 2.064 176.844 174.700 0.133 0.000 1.105 163 T CA 1.996 64.206 62.100 0.184 0.000 1.159 163 T CB -0.987 68.022 68.868 0.235 0.000 0.856 163 T HN 0.299 nan 8.240 nan 0.000 0.449 164 c N 0.935 119.364 118.600 -0.286 0.000 2.436 164 c HA -0.026 4.544 4.570 0.000 0.000 0.277 164 c C 2.940 177.012 174.090 -0.030 0.000 1.241 164 c CA 1.059 57.228 56.329 -0.267 0.000 1.721 164 c CB -1.377 40.752 42.510 -0.634 0.000 2.043 164 c HN 0.523 nan 8.230 nan 0.000 0.472 165 V N 1.290 121.141 119.914 -0.104 0.000 2.343 165 V HA -0.201 3.919 4.120 0.000 0.000 0.247 165 V C 2.408 178.313 176.094 -0.314 0.000 1.051 165 V CA 2.914 65.103 62.300 -0.185 0.000 1.036 165 V CB -0.979 30.732 31.823 -0.186 0.000 0.654 165 V HN 0.772 nan 8.190 nan 0.000 0.451 166 E N -1.082 119.001 120.200 -0.195 0.000 2.097 166 E HA -0.294 4.057 4.350 0.000 0.000 0.196 166 E C 1.861 178.317 176.600 -0.241 0.000 1.000 166 E CA 2.361 58.615 56.400 -0.242 0.000 0.804 166 E CB -0.388 29.217 29.700 -0.158 0.000 0.740 166 E HN 0.837 nan 8.360 nan 0.000 0.454 167 W N 0.278 121.498 121.300 -0.133 0.000 2.523 167 W HA -0.010 4.650 4.660 0.000 0.000 0.278 167 W C 2.125 178.476 176.519 -0.281 0.000 1.236 167 W CA 0.118 57.321 57.345 -0.236 0.000 1.306 167 W CB -0.401 28.984 29.460 -0.125 0.000 1.101 167 W HN 0.200 nan 8.180 nan 0.000 0.577 168 L N 0.270 121.596 121.223 0.172 0.000 2.042 168 L HA -0.249 4.091 4.340 0.000 0.000 0.210 168 L C 2.238 179.205 176.870 0.162 0.000 1.076 168 L CA 2.148 57.129 54.840 0.235 0.000 0.749 168 L CB -1.420 40.750 42.059 0.185 0.000 0.893 168 L HN -0.003 nan 8.230 nan 0.000 0.432 169 H N 0.731 119.769 119.070 -0.052 0.000 2.251 169 H HA -0.172 4.385 4.556 0.000 0.000 0.294 169 H C 2.232 177.464 175.328 -0.160 0.000 1.078 169 H CA 2.118 58.103 56.048 -0.105 0.000 1.246 169 H CB -0.482 29.212 29.762 -0.113 0.000 1.358 169 H HN 0.368 nan 8.280 nan 0.000 0.488 170 K N -0.214 120.123 120.400 -0.106 0.000 2.160 170 K HA -0.196 4.124 4.320 0.000 0.000 0.206 170 K C 2.047 178.572 176.600 -0.125 0.000 1.047 170 K CA 1.598 57.762 56.287 -0.205 0.000 0.930 170 K CB -0.205 32.049 32.500 -0.410 0.000 0.720 170 K HN 0.313 nan 8.250 nan 0.000 0.450 171 Y N 0.769 121.117 120.300 0.080 0.000 2.286 171 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 171 Y C 2.034 177.753 175.900 -0.302 0.000 1.124 171 Y CA 0.397 58.511 58.100 0.023 0.000 1.178 171 Y CB -0.492 37.984 38.460 0.027 0.000 1.010 171 Y HN -0.063 nan 8.280 nan 0.000 0.536 172 L N -0.490 120.654 121.223 -0.131 0.000 2.017 172 L HA -0.202 4.139 4.340 0.000 0.000 0.208 172 L C 2.572 179.281 176.870 -0.269 0.000 1.073 172 L CA 1.345 56.016 54.840 -0.282 0.000 0.745 172 L CB -0.408 41.496 42.059 -0.257 0.000 0.894 172 L HN 0.145 nan 8.230 nan 0.000 0.432 173 E N 0.954 121.049 120.200 -0.175 0.000 2.005 173 E HA -0.234 4.117 4.350 0.000 0.000 0.198 173 E C 2.053 178.574 176.600 -0.131 0.000 1.010 173 E CA 1.472 57.789 56.400 -0.138 0.000 0.825 173 E CB -0.159 29.482 29.700 -0.099 0.000 0.769 173 E HN 0.389 nan 8.360 nan 0.000 0.456 174 K N -0.692 119.670 120.400 -0.062 0.000 2.520 174 K HA -0.086 4.234 4.320 0.000 0.000 0.197 174 K C 1.433 177.955 176.600 -0.131 0.000 1.043 174 K CA 0.851 57.165 56.287 0.045 0.000 0.944 174 K CB -0.033 32.654 32.500 0.312 0.000 0.770 174 K HN 0.105 nan 8.250 nan 0.000 0.480 175 G N -0.123 108.341 108.800 -0.561 0.000 3.596 175 G HA2 0.043 4.003 3.960 0.000 0.000 0.274 175 G HA3 0.043 4.003 3.960 0.000 0.000 0.274 175 G C 1.269 175.839 174.900 -0.550 0.000 1.007 175 G CA 0.251 44.730 45.100 -1.036 0.000 0.825 175 G HN 0.189 nan 8.290 nan 0.000 0.508 176 K N 1.222 121.432 120.400 -0.317 0.000 2.056 176 K HA -0.285 4.035 4.320 0.000 0.000 0.225 176 K C 1.897 178.413 176.600 -0.141 0.000 1.053 176 K CA 2.359 58.533 56.287 -0.189 0.000 0.966 176 K CB -0.951 31.478 32.500 -0.118 0.000 0.735 176 K HN 0.427 nan 8.250 nan 0.000 0.455 177 E N -0.005 120.125 120.200 -0.117 0.000 1.928 177 E HA -0.129 4.221 4.350 0.000 0.000 0.215 177 E C 2.359 178.924 176.600 -0.059 0.000 0.964 177 E CA 2.101 58.457 56.400 -0.074 0.000 0.882 177 E CB -1.268 28.393 29.700 -0.064 0.000 0.814 177 E HN 0.729 nan 8.360 nan 0.000 0.565 178 T N 0.667 115.172 114.554 -0.083 0.000 2.578 178 T HA -0.290 4.060 4.350 0.000 0.000 0.252 178 T C 1.793 176.452 174.700 -0.068 0.000 1.192 178 T CA 2.134 64.192 62.100 -0.071 0.000 1.143 178 T CB -0.780 68.040 68.868 -0.080 0.000 0.848 178 T HN -0.005 nan 8.240 nan 0.000 0.450 179 L N 0.690 121.813 121.223 -0.166 0.000 2.093 179 L HA 0.217 4.557 4.340 0.000 0.000 0.208 179 L C 2.412 179.302 176.870 0.034 0.000 1.085 179 L CA 1.229 56.017 54.840 -0.086 0.000 0.755 179 L CB -0.971 40.931 42.059 -0.261 0.000 0.904 179 L HN 0.331 nan 8.230 nan 0.000 0.435 180 L N -1.837 119.391 121.223 0.008 0.000 2.592 180 L HA 0.056 4.396 4.340 0.000 0.000 0.227 180 L C 0.238 177.188 176.870 0.134 0.000 1.127 180 L CA -0.230 54.651 54.840 0.068 0.000 0.884 180 L CB -0.334 41.732 42.059 0.012 0.000 1.065 180 L HN 0.221 nan 8.230 nan 0.000 0.457 181 H N 0.519 119.624 119.070 0.059 0.000 2.594 181 H HA 0.472 5.028 4.556 0.000 0.000 0.304 181 H C -0.629 174.807 175.328 0.181 0.000 1.068 181 H CA -0.562 55.534 56.048 0.080 0.000 1.308 181 H CB 0.584 30.357 29.762 0.019 0.000 1.409 181 H HN -0.040 nan 8.280 nan 0.000 0.460 182 L N 3.883 124.914 121.223 -0.320 0.000 2.357 182 L HA 0.339 4.680 4.340 0.000 0.000 0.273 182 L C 0.040 176.650 176.870 -0.434 0.000 1.080 182 L CA -0.592 54.145 54.840 -0.173 0.000 0.803 182 L CB 1.129 43.216 42.059 0.048 0.000 1.174 182 L HN 0.664 nan 8.230 nan 0.000 0.443 183 E N 4.134 124.294 120.200 -0.066 0.000 2.235 183 E HA 0.387 4.737 4.350 0.000 0.000 0.252 183 E C -2.602 174.005 176.600 0.010 0.000 0.886 183 E CA -2.176 54.229 56.400 0.008 0.000 0.767 183 E CB 1.483 31.253 29.700 0.117 0.000 1.205 183 E HN 0.133 nan 8.360 nan 0.000 0.421 184 P HA 0.267 nan 4.420 nan 0.000 0.276 184 P C -2.556 174.709 177.300 -0.059 0.000 1.261 184 P CA -1.787 61.236 63.100 -0.129 0.000 0.800 184 P CB 0.203 31.895 31.700 -0.013 0.000 1.066 185 P HA 0.207 nan 4.420 nan 0.000 0.276 185 P C -0.386 176.968 177.300 0.089 0.000 1.253 185 P CA -0.052 63.086 63.100 0.063 0.000 0.766 185 P CB 0.217 31.868 31.700 -0.081 0.000 0.845 186 K N 2.309 122.795 120.400 0.144 0.000 2.401 186 K HA 0.338 4.659 4.320 0.000 0.000 0.278 186 K C 0.614 177.319 176.600 0.173 0.000 1.018 186 K CA 0.420 56.794 56.287 0.145 0.000 0.981 186 K CB -0.045 32.553 32.500 0.163 0.000 0.933 186 K HN 0.468 nan 8.250 nan 0.000 0.477 187 T N 1.171 115.830 114.554 0.175 0.000 2.916 187 T HA 0.700 5.050 4.350 0.000 0.000 0.292 187 T C -0.830 174.048 174.700 0.296 0.000 1.055 187 T CA -1.066 61.133 62.100 0.166 0.000 1.009 187 T CB 1.419 70.335 68.868 0.080 0.000 1.118 187 T HN 0.787 nan 8.240 nan 0.000 0.497 188 H N -1.603 117.582 119.070 0.192 0.000 3.081 188 H HA 0.483 5.039 4.556 0.000 0.000 0.322 188 H C -1.937 173.577 175.328 0.310 0.000 1.266 188 H CA -0.843 55.317 56.048 0.187 0.000 1.279 188 H CB 0.256 30.081 29.762 0.106 0.000 1.954 188 H HN 0.522 nan 8.280 nan 0.000 0.530 189 V N 1.878 122.087 119.914 0.491 0.000 2.863 189 V HA 0.556 4.676 4.120 0.000 0.000 0.307 189 V C 0.572 176.979 176.094 0.523 0.000 1.061 189 V CA 0.204 62.826 62.300 0.537 0.000 1.024 189 V CB 1.563 33.735 31.823 0.582 0.000 1.049 189 V HN 1.039 nan 8.190 nan 0.000 0.471 190 T N -0.354 114.438 114.554 0.396 0.000 2.916 190 T HA 0.525 4.875 4.350 0.000 0.000 0.305 190 T C -1.120 173.444 174.700 -0.227 0.000 1.119 190 T CA -0.676 61.526 62.100 0.170 0.000 1.008 190 T CB 1.407 70.480 68.868 0.341 0.000 1.129 190 T HN 0.791 nan 8.240 nan 0.000 0.480 191 H N 1.134 119.769 119.070 -0.726 0.000 2.505 191 H HA 0.529 5.085 4.556 0.000 0.000 0.338 191 H C -0.777 173.977 175.328 -0.956 0.000 1.057 191 H CA -0.856 54.645 56.048 -0.911 0.000 1.202 191 H CB 0.752 29.723 29.762 -1.318 0.000 1.466 191 H HN 0.704 nan 8.280 nan 0.000 0.499 192 H N 5.933 125.025 119.070 0.036 0.000 3.162 192 H HA 0.160 4.716 4.556 0.000 0.000 0.309 192 H C -2.957 172.382 175.328 0.018 0.000 1.156 192 H CA -1.759 54.292 56.048 0.006 0.000 1.586 192 H CB 1.538 31.273 29.762 -0.045 0.000 1.740 192 H HN 0.584 nan 8.280 nan 0.000 0.525 193 P HA 0.127 nan 4.420 nan 0.000 0.279 193 P C 0.359 177.678 177.300 0.032 0.000 1.239 193 P CA -0.383 62.754 63.100 0.061 0.000 0.789 193 P CB 1.834 33.543 31.700 0.016 0.000 0.933 194 I N 1.371 121.950 120.570 0.016 0.000 2.731 194 I HA -0.025 4.145 4.170 0.000 0.000 0.235 194 I C 1.668 177.796 176.117 0.018 0.000 1.064 194 I CA 1.415 62.722 61.300 0.011 0.000 1.439 194 I CB -1.064 36.934 38.000 -0.003 0.000 1.255 194 I HN 0.416 nan 8.210 nan 0.000 0.446 195 S N -0.174 115.542 115.700 0.026 0.000 2.718 195 S HA 0.482 4.952 4.470 0.000 0.000 0.292 195 S C 1.087 175.726 174.600 0.065 0.000 1.125 195 S CA 0.048 58.275 58.200 0.046 0.000 1.013 195 S CB 0.089 63.322 63.200 0.054 0.000 1.192 195 S HN 0.349 nan 8.310 nan 0.000 0.535 196 D N -1.013 119.455 120.400 0.113 0.000 2.219 196 D HA -0.041 4.599 4.640 0.000 0.000 0.205 196 D C 1.203 177.539 176.300 0.060 0.000 0.970 196 D CA 1.415 55.482 54.000 0.111 0.000 0.851 196 D CB -0.761 nan 40.800 nan 0.000 0.943 196 D HN 0.758 nan 8.370 nan 0.000 0.488 197 H N -0.704 118.370 119.070 0.006 0.000 2.592 197 H HA 0.428 4.984 4.556 0.000 0.000 0.279 197 H C -0.618 174.713 175.328 0.005 0.000 1.089 197 H CA 0.245 56.299 56.048 0.010 0.000 1.150 197 H CB 0.538 30.305 29.762 0.009 0.000 1.575 197 H HN 0.691 nan 8.280 nan 0.000 0.547 198 E N -1.015 119.234 120.200 0.081 0.000 2.388 198 E HA 0.718 5.068 4.350 0.000 0.000 0.282 198 E C -1.360 175.233 176.600 -0.011 0.000 1.026 198 E CA -1.151 55.261 56.400 0.020 0.000 0.820 198 E CB 1.452 31.155 29.700 0.004 0.000 1.226 198 E HN 0.078 nan 8.360 nan 0.000 0.432 199 A N 0.983 123.759 122.820 -0.074 0.000 2.486 199 A HA 0.861 5.181 4.320 0.000 0.000 0.289 199 A C -0.770 176.674 177.584 -0.233 0.000 1.176 199 A CA -0.801 51.176 52.037 -0.101 0.000 0.757 199 A CB 1.970 20.964 19.000 -0.010 0.000 1.337 199 A HN 0.454 nan 8.150 nan 0.000 0.423 200 T N 1.235 115.672 114.554 -0.195 0.000 2.829 200 T HA 0.566 4.916 4.350 0.000 0.000 0.282 200 T C -0.525 173.969 174.700 -0.344 0.000 0.990 200 T CA 0.003 61.959 62.100 -0.240 0.000 1.028 200 T CB 0.263 69.059 68.868 -0.121 0.000 0.951 200 T HN 0.391 nan 8.240 nan 0.000 0.460 201 L N 3.313 124.248 121.223 -0.480 0.000 2.307 201 L HA 0.582 4.922 4.340 0.000 0.000 0.284 201 L C 0.382 177.144 176.870 -0.179 0.000 1.023 201 L CA -0.755 53.802 54.840 -0.472 0.000 0.810 201 L CB 1.593 43.176 42.059 -0.794 0.000 1.231 201 L HN 0.357 nan 8.230 nan 0.000 0.423 202 R N 2.456 123.012 120.500 0.093 0.000 2.337 202 R HA 0.335 4.675 4.340 0.000 0.000 0.319 202 R C -1.053 175.446 176.300 0.332 0.000 0.954 202 R CA -0.468 55.679 56.100 0.078 0.000 0.840 202 R CB 1.478 31.613 30.300 -0.275 0.000 1.164 202 R HN 0.682 nan 8.270 nan 0.000 0.472 203 c N 6.155 125.022 118.600 0.445 0.000 2.514 203 c HA 0.438 5.009 4.570 0.000 0.000 0.392 203 c C -0.831 173.276 174.090 0.029 0.000 1.294 203 c CA -0.531 55.919 56.329 0.201 0.000 1.957 203 c CB -0.533 41.796 42.510 -0.301 0.000 2.541 203 c HN 0.818 nan 8.230 nan 0.000 0.569 204 W N 4.344 125.605 121.300 -0.066 0.000 2.587 204 W HA 0.604 5.265 4.660 0.000 0.000 0.324 204 W C -0.161 176.300 176.519 -0.098 0.000 1.040 204 W CA -0.424 56.854 57.345 -0.111 0.000 1.222 204 W CB 1.438 30.617 29.460 -0.468 0.000 1.381 204 W HN 0.940 nan 8.180 nan 0.000 0.483 205 A N 4.996 127.977 122.820 0.268 0.000 2.291 205 A HA 0.894 5.214 4.320 0.000 0.000 0.311 205 A C -1.263 176.622 177.584 0.500 0.000 1.224 205 A CA -0.555 51.632 52.037 0.250 0.000 0.821 205 A CB 0.429 19.429 19.000 -0.001 0.000 1.172 205 A HN 0.677 nan 8.150 nan 0.000 0.494 206 L N 1.415 122.892 121.223 0.424 0.000 2.354 206 L HA 0.735 5.076 4.340 0.000 0.000 0.264 206 L C 1.187 178.217 176.870 0.267 0.000 1.008 206 L CA -0.417 54.636 54.840 0.356 0.000 0.819 206 L CB 1.997 44.220 42.059 0.274 0.000 1.339 206 L HN 1.144 nan 8.230 nan 0.000 0.420 207 G N 1.421 110.278 108.800 0.094 0.000 2.187 207 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 207 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 207 G C -0.112 174.804 174.900 0.027 0.000 1.000 207 G CA 0.715 45.825 45.100 0.017 0.000 0.718 207 G HN 0.575 nan 8.290 nan 0.000 0.519 208 F N -1.425 118.558 119.950 0.055 0.000 2.370 208 F HA 0.835 5.362 4.527 0.000 0.000 0.319 208 F C -0.056 175.877 175.800 0.221 0.000 1.129 208 F CA -2.580 55.411 58.000 -0.015 0.000 1.109 208 F CB 0.821 39.657 39.000 -0.274 0.000 1.262 208 F HN 0.190 nan 8.300 nan 0.000 0.534 209 Y N 2.297 122.769 120.300 0.288 0.000 2.436 209 Y HA 0.415 4.965 4.550 0.000 0.000 0.327 209 Y C -2.874 173.280 175.900 0.424 0.000 1.138 209 Y CA -2.457 55.858 58.100 0.357 0.000 1.042 209 Y CB 2.004 40.550 38.460 0.143 0.000 1.302 209 Y HN 0.551 nan 8.280 nan 0.000 0.439 210 P HA 0.152 nan 4.420 nan 0.000 0.288 210 P C -0.178 177.128 177.300 0.009 0.000 1.291 210 P CA 0.619 63.199 63.100 -0.867 0.000 0.766 210 P CB 0.898 32.250 31.700 -0.581 0.000 1.242 211 A N -1.344 121.375 122.820 -0.168 0.000 2.072 211 A HA -0.023 4.297 4.320 0.000 0.000 0.216 211 A C 1.131 178.708 177.584 -0.012 0.000 1.156 211 A CA 0.646 52.536 52.037 -0.245 0.000 0.701 211 A CB -0.949 17.269 19.000 -1.303 0.000 0.816 211 A HN 0.570 nan 8.150 nan 0.000 0.458 212 E N 0.201 120.324 120.200 -0.128 0.000 2.465 212 E HA 0.360 4.710 4.350 0.000 0.000 0.260 212 E C -0.568 175.956 176.600 -0.128 0.000 0.980 212 E CA 0.482 56.795 56.400 -0.146 0.000 0.927 212 E CB 0.005 29.587 29.700 -0.197 0.000 0.934 212 E HN 0.413 nan 8.360 nan 0.000 0.459 213 I N 2.646 123.141 120.570 -0.124 0.000 3.066 213 I HA 0.455 4.625 4.170 0.000 0.000 0.307 213 I C -1.397 174.626 176.117 -0.157 0.000 1.366 213 I CA -0.313 60.876 61.300 -0.186 0.000 0.972 213 I CB 2.316 40.057 38.000 -0.431 0.000 1.307 213 I HN 0.538 nan 8.210 nan 0.000 0.470 214 T N 5.589 120.052 114.554 -0.151 0.000 2.991 214 T HA 0.577 4.928 4.350 0.000 0.000 0.303 214 T C -1.084 173.549 174.700 -0.111 0.000 1.015 214 T CA -0.460 61.573 62.100 -0.111 0.000 1.007 214 T CB 1.328 70.145 68.868 -0.086 0.000 1.034 214 T HN 0.317 nan 8.240 nan 0.000 0.446 215 L N 2.890 124.051 121.223 -0.103 0.000 2.362 215 L HA 0.781 5.121 4.340 0.000 0.000 0.275 215 L C -0.301 176.512 176.870 -0.095 0.000 0.998 215 L CA -0.735 54.028 54.840 -0.129 0.000 0.820 215 L CB 2.133 44.108 42.059 -0.139 0.000 1.270 215 L HN 0.665 nan 8.230 nan 0.000 0.415 216 T N -0.027 114.459 114.554 -0.113 0.000 2.952 216 T HA 0.313 4.663 4.350 0.000 0.000 0.305 216 T C -1.370 173.326 174.700 -0.007 0.000 1.064 216 T CA -0.512 61.592 62.100 0.006 0.000 1.008 216 T CB 1.332 70.239 68.868 0.064 0.000 1.078 216 T HN 0.407 nan 8.240 nan 0.000 0.459 217 W N 3.885 125.278 121.300 0.155 0.000 2.298 217 W HA 0.401 5.061 4.660 0.001 0.000 0.327 217 W C 0.299 176.949 176.519 0.219 0.000 0.988 217 W CA -0.736 56.715 57.345 0.176 0.000 1.448 217 W CB 0.861 30.386 29.460 0.108 0.000 1.243 217 W HN 0.585 nan 8.180 nan 0.000 0.388 218 Q N 1.985 122.126 119.800 0.568 0.000 2.342 218 Q HA 0.374 4.714 4.340 0.000 0.000 0.267 218 Q C -0.615 175.607 176.000 0.370 0.000 1.038 218 Q CA -1.184 54.855 55.803 0.393 0.000 0.832 218 Q CB 2.065 30.938 28.738 0.226 0.000 1.323 218 Q HN 0.519 nan 8.270 nan 0.000 0.448 219 Q N 1.237 121.156 119.800 0.198 0.000 2.279 219 Q HA 0.187 4.527 4.340 0.000 0.000 0.256 219 Q C -0.953 175.002 176.000 -0.075 0.000 0.937 219 Q CA -0.438 55.317 55.803 -0.080 0.000 0.933 219 Q CB 0.574 29.037 28.738 -0.458 0.000 1.189 219 Q HN 0.698 nan 8.270 nan 0.000 0.417 220 D N 2.628 122.994 120.400 -0.056 0.000 3.350 220 D HA -0.205 4.435 4.640 0.000 0.000 0.192 220 D C 0.776 177.058 176.300 -0.029 0.000 1.258 220 D CA 1.526 55.508 54.000 -0.031 0.000 0.762 220 D CB -1.243 39.510 40.800 -0.078 0.000 0.888 220 D HN 1.151 nan 8.370 nan 0.000 0.415 221 G N 2.517 111.320 108.800 0.006 0.000 3.692 221 G HA2 -0.412 3.548 3.960 0.000 0.000 0.265 221 G HA3 -0.412 3.548 3.960 0.000 0.000 0.265 221 G C 0.884 175.765 174.900 -0.033 0.000 1.733 221 G CA 0.765 45.856 45.100 -0.015 0.000 1.144 221 G HN 0.933 nan 8.290 nan 0.000 0.602 222 E N 2.983 123.129 120.200 -0.090 0.000 2.370 222 E HA -0.071 4.279 4.350 0.000 0.000 0.205 222 E C 1.790 178.381 176.600 -0.016 0.000 1.037 222 E CA 1.992 58.300 56.400 -0.154 0.000 0.845 222 E CB -1.372 28.050 29.700 -0.464 0.000 0.753 222 E HN 2.407 nan 8.360 nan 0.000 0.507 223 G N 2.184 110.995 108.800 0.020 0.000 2.424 223 G HA2 -0.312 3.648 3.960 0.000 0.000 0.290 223 G HA3 -0.312 3.648 3.960 0.000 0.000 0.290 223 G C -0.284 174.749 174.900 0.222 0.000 0.912 223 G CA 1.023 46.181 45.100 0.097 0.000 1.142 223 G HN 0.677 nan 8.290 nan 0.000 0.501 224 H N -0.293 118.808 119.070 0.051 0.000 2.505 224 H HA 0.536 5.092 4.556 0.000 0.000 0.355 224 H C 0.799 176.178 175.328 0.085 0.000 1.179 224 H CA 0.068 56.146 56.048 0.050 0.000 1.343 224 H CB 1.237 31.024 29.762 0.042 0.000 1.501 224 H HN 0.419 nan 8.280 nan 0.000 0.569 225 T N -0.456 114.217 114.554 0.198 0.000 2.893 225 T HA 0.251 4.601 4.350 0.000 0.000 0.291 225 T C -0.449 174.337 174.700 0.143 0.000 1.028 225 T CA -1.122 61.089 62.100 0.186 0.000 0.995 225 T CB 2.482 71.444 68.868 0.157 0.000 1.051 225 T HN 0.610 nan 8.240 nan 0.000 0.470 226 Q N 1.136 121.025 119.800 0.148 0.000 2.205 226 Q HA 0.260 4.601 4.340 0.000 0.000 0.249 226 Q C -0.702 175.342 176.000 0.073 0.000 0.948 226 Q CA -0.828 55.036 55.803 0.102 0.000 0.895 226 Q CB 0.864 29.669 28.738 0.112 0.000 1.249 226 Q HN 0.700 nan 8.270 nan 0.000 0.458 227 D N 2.774 123.199 120.400 0.042 0.000 2.586 227 D HA -0.029 4.612 4.640 0.000 0.000 0.234 227 D C -0.764 175.556 176.300 0.034 0.000 1.132 227 D CA 0.887 54.907 54.000 0.032 0.000 0.860 227 D CB 0.424 41.232 40.800 0.014 0.000 1.159 227 D HN 0.392 nan 8.370 nan 0.000 0.490 228 T N 1.446 116.040 114.554 0.066 0.000 2.840 228 T HA 0.238 4.588 4.350 0.000 0.000 0.287 228 T C 0.104 174.862 174.700 0.097 0.000 0.991 228 T CA -0.898 61.270 62.100 0.115 0.000 0.964 228 T CB 1.735 70.725 68.868 0.203 0.000 0.954 228 T HN 0.394 nan 8.240 nan 0.000 0.438 229 E N 4.584 124.852 120.200 0.114 0.000 2.194 229 E HA 0.346 4.696 4.350 0.000 0.000 0.284 229 E C -0.919 175.715 176.600 0.056 0.000 1.035 229 E CA -0.734 55.712 56.400 0.076 0.000 0.836 229 E CB 0.495 30.254 29.700 0.097 0.000 1.070 229 E HN 0.272 nan 8.360 nan 0.000 0.401 230 L N 6.017 127.192 121.223 -0.080 0.000 2.319 230 L HA 0.262 4.602 4.340 0.000 0.000 0.281 230 L C 0.168 176.817 176.870 -0.368 0.000 1.005 230 L CA -0.954 53.778 54.840 -0.180 0.000 0.828 230 L CB 1.159 43.156 42.059 -0.104 0.000 1.227 230 L HN 0.627 nan 8.230 nan 0.000 0.415 231 V N 1.006 120.489 119.914 -0.718 0.000 2.881 231 V HA 0.308 4.429 4.120 0.000 0.000 0.303 231 V C 0.539 176.386 176.094 -0.412 0.000 1.070 231 V CA -0.838 61.045 62.300 -0.695 0.000 1.074 231 V CB 1.055 32.207 31.823 -1.118 0.000 1.012 231 V HN 0.921 nan 8.190 nan 0.000 0.482 232 E N 2.301 122.330 120.200 -0.285 0.000 2.417 232 E HA 0.067 4.417 4.350 0.000 0.000 0.261 232 E C 0.089 176.600 176.600 -0.149 0.000 1.000 232 E CA -0.296 55.996 56.400 -0.180 0.000 0.919 232 E CB 0.378 29.997 29.700 -0.136 0.000 0.955 232 E HN 0.902 nan 8.360 nan 0.000 0.455 233 T N 5.317 119.810 114.554 -0.103 0.000 2.923 233 T HA -0.065 4.285 4.350 0.000 0.000 0.309 233 T C 0.277 174.974 174.700 -0.006 0.000 1.059 233 T CA 0.507 62.592 62.100 -0.025 0.000 1.133 233 T CB 0.097 68.947 68.868 -0.031 0.000 1.053 233 T HN 0.550 nan 8.240 nan 0.000 0.530 234 R N 2.931 123.482 120.500 0.085 0.000 2.867 234 R HA 0.633 4.973 4.340 0.000 0.000 0.268 234 R C -3.325 173.137 176.300 0.270 0.000 1.014 234 R CA -2.411 53.765 56.100 0.127 0.000 0.946 234 R CB 1.545 31.884 30.300 0.066 0.000 1.208 234 R HN 0.296 nan 8.270 nan 0.000 0.477 235 P HA 0.180 nan 4.420 nan 0.000 0.290 235 P C -0.214 177.081 177.300 -0.008 0.000 1.276 235 P CA -0.316 62.856 63.100 0.120 0.000 0.808 235 P CB 1.972 33.747 31.700 0.125 0.000 0.966 236 A N 3.033 125.784 122.820 -0.115 0.000 1.970 236 A HA 0.309 4.629 4.320 0.000 0.000 0.216 236 A C 1.601 179.153 177.584 -0.054 0.000 1.170 236 A CA 1.524 53.525 52.037 -0.060 0.000 0.645 236 A CB -1.258 17.688 19.000 -0.089 0.000 0.816 236 A HN 0.703 nan 8.150 nan 0.000 0.447 237 G N -0.475 108.269 108.800 -0.094 0.000 2.192 237 G HA2 -0.188 3.772 3.960 0.000 0.000 0.193 237 G HA3 -0.188 3.772 3.960 0.000 0.000 0.193 237 G C 0.189 175.044 174.900 -0.076 0.000 0.999 237 G CA 0.775 45.837 45.100 -0.064 0.000 0.659 237 G HN 0.737 nan 8.290 nan 0.000 0.503 238 D N -0.745 119.590 120.400 -0.109 0.000 2.469 238 D HA 0.454 5.094 4.640 0.000 0.000 0.213 238 D C 1.676 177.905 176.300 -0.118 0.000 1.135 238 D CA 0.732 54.677 54.000 -0.092 0.000 0.834 238 D CB -0.040 40.717 40.800 -0.073 0.000 1.009 238 D HN 1.500 nan 8.370 nan 0.000 0.507 239 G N 0.069 108.759 108.800 -0.183 0.000 2.284 239 G HA2 -0.186 3.774 3.960 0.000 0.000 0.201 239 G HA3 -0.186 3.774 3.960 0.000 0.000 0.201 239 G C 0.474 175.178 174.900 -0.327 0.000 0.998 239 G CA 0.152 45.137 45.100 -0.193 0.000 0.651 239 G HN 0.760 nan 8.290 nan 0.000 0.489 240 T N -0.994 113.318 114.554 -0.403 0.000 2.936 240 T HA 0.815 5.165 4.350 0.000 0.000 0.282 240 T C 0.004 174.136 174.700 -0.946 0.000 1.003 240 T CA -0.703 61.091 62.100 -0.510 0.000 1.005 240 T CB 2.085 70.809 68.868 -0.240 0.000 1.097 240 T HN 0.339 nan 8.240 nan 0.000 0.532 241 F N -0.371 119.284 119.950 -0.493 0.000 2.631 241 F HA 0.667 5.194 4.527 0.000 0.000 0.350 241 F C 0.548 175.912 175.800 -0.727 0.000 1.080 241 F CA -1.103 56.527 58.000 -0.616 0.000 1.026 241 F CB 1.953 40.555 39.000 -0.663 0.000 1.347 241 F HN 0.541 nan 8.300 nan 0.000 0.501 242 Q N 0.594 120.354 119.800 -0.067 0.000 2.456 242 Q HA 0.588 4.928 4.340 0.000 0.000 0.284 242 Q C -1.476 174.749 176.000 0.376 0.000 1.061 242 Q CA -1.274 54.664 55.803 0.225 0.000 0.799 242 Q CB 3.805 32.689 28.738 0.244 0.000 1.445 242 Q HN 0.513 nan 8.270 nan 0.000 0.411 243 K N 1.296 121.954 120.400 0.429 0.000 2.597 243 K HA 0.519 4.839 4.320 0.000 0.000 0.282 243 K C -2.122 174.568 176.600 0.150 0.000 0.975 243 K CA -0.579 55.824 56.287 0.193 0.000 0.867 243 K CB 2.044 34.671 32.500 0.212 0.000 1.465 243 K HN 0.789 nan 8.250 nan 0.000 0.417 244 W N 0.792 121.981 121.300 -0.185 0.000 3.419 244 W HA 0.732 5.393 4.660 0.000 0.000 0.298 244 W C -2.164 174.220 176.519 -0.226 0.000 1.260 244 W CA -0.962 56.175 57.345 -0.345 0.000 1.199 244 W CB 0.992 29.938 29.460 -0.857 0.000 1.349 244 W HN 0.698 nan 8.180 nan 0.000 0.557 245 A N 1.858 124.929 122.820 0.419 0.000 2.355 245 A HA 0.939 5.259 4.320 0.000 0.000 0.317 245 A C -1.148 176.815 177.584 0.630 0.000 1.094 245 A CA -0.443 51.868 52.037 0.458 0.000 0.764 245 A CB 1.449 20.588 19.000 0.232 0.000 1.230 245 A HN 1.360 nan 8.150 nan 0.000 0.448 246 A N 0.907 124.045 122.820 0.531 0.000 2.413 246 A HA 0.867 5.187 4.320 0.000 0.000 0.307 246 A C -1.045 176.544 177.584 0.009 0.000 1.087 246 A CA -0.679 51.486 52.037 0.214 0.000 0.750 246 A CB 1.692 20.745 19.000 0.089 0.000 1.296 246 A HN 1.972 nan 8.150 nan 0.000 0.423 247 V N 1.378 121.085 119.914 -0.344 0.000 3.087 247 V HA 0.576 4.697 4.120 0.000 0.000 0.306 247 V C -1.280 174.526 176.094 -0.480 0.000 1.187 247 V CA -0.461 61.575 62.300 -0.441 0.000 0.999 247 V CB 2.347 33.746 31.823 -0.707 0.000 1.049 247 V HN 0.842 nan 8.190 nan 0.000 0.431 248 V N 5.911 125.610 119.914 -0.358 0.000 2.370 248 V HA 0.567 4.688 4.120 0.000 0.000 0.279 248 V C -0.117 175.760 176.094 -0.363 0.000 1.029 248 V CA -0.122 61.988 62.300 -0.317 0.000 0.870 248 V CB 1.672 33.390 31.823 -0.174 0.000 0.984 248 V HN 0.654 nan 8.190 nan 0.000 0.451 249 V N 7.836 127.507 119.914 -0.406 0.000 2.919 249 V HA 0.560 4.680 4.120 0.000 0.000 0.316 249 V C -2.490 173.522 176.094 -0.137 0.000 1.077 249 V CA -2.235 59.853 62.300 -0.354 0.000 0.977 249 V CB 2.681 34.129 31.823 -0.625 0.000 1.039 249 V HN 0.719 nan 8.190 nan 0.000 0.441 250 P HA 0.295 nan 4.420 nan 0.000 0.297 250 P C -0.536 176.793 177.300 0.048 0.000 1.331 250 P CA -0.478 62.647 63.100 0.041 0.000 0.803 250 P CB 0.728 32.476 31.700 0.080 0.000 0.929 251 S N 2.058 117.784 115.700 0.043 0.000 2.553 251 S HA 0.229 4.699 4.470 0.000 0.000 0.293 251 S C 1.556 176.203 174.600 0.079 0.000 1.296 251 S CA 0.631 58.868 58.200 0.063 0.000 1.046 251 S CB -0.645 62.575 63.200 0.034 0.000 0.810 251 S HN 0.947 nan 8.310 nan 0.000 0.505 252 G N 1.705 110.577 108.800 0.121 0.000 2.527 252 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 252 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 252 G C 0.525 175.506 174.900 0.135 0.000 1.177 252 G CA 0.231 45.399 45.100 0.114 0.000 0.695 252 G HN 0.702 nan 8.290 nan 0.000 0.517 253 E N 1.139 121.422 120.200 0.138 0.000 2.511 253 E HA 0.179 4.530 4.350 0.000 0.000 0.196 253 E C 1.689 178.446 176.600 0.261 0.000 1.066 253 E CA 0.459 56.959 56.400 0.167 0.000 0.871 253 E CB -0.038 29.774 29.700 0.187 0.000 0.863 253 E HN 0.610 nan 8.360 nan 0.000 0.520 254 E N 0.578 120.931 120.200 0.256 0.000 2.394 254 E HA -0.229 4.121 4.350 0.000 0.000 0.202 254 E C 1.401 178.217 176.600 0.359 0.000 1.029 254 E CA 0.981 57.562 56.400 0.303 0.000 0.855 254 E CB 0.015 29.964 29.700 0.416 0.000 0.770 254 E HN 0.163 nan 8.360 nan 0.000 0.527 255 Q N -1.190 118.762 119.800 0.253 0.000 2.339 255 Q HA 0.269 4.609 4.340 0.000 0.000 0.205 255 Q C 1.891 177.953 176.000 0.104 0.000 0.925 255 Q CA 0.957 56.868 55.803 0.180 0.000 0.898 255 Q CB -0.118 28.685 28.738 0.108 0.000 1.013 255 Q HN 0.289 nan 8.270 nan 0.000 0.504 256 A N -0.306 122.517 122.820 0.004 0.000 2.076 256 A HA -0.130 4.190 4.320 0.000 0.000 0.220 256 A C -0.059 177.327 177.584 -0.330 0.000 1.160 256 A CA 0.868 52.766 52.037 -0.233 0.000 0.653 256 A CB -0.461 18.283 19.000 -0.426 0.000 0.801 256 A HN 0.287 nan 8.150 nan 0.000 0.455 257 Y N 0.261 120.633 120.300 0.119 0.000 2.330 257 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 257 Y C 0.375 176.504 175.900 0.381 0.000 1.036 257 Y CA -0.303 57.920 58.100 0.205 0.000 1.125 257 Y CB 1.511 39.990 38.460 0.032 0.000 1.194 257 Y HN 0.070 nan 8.280 nan 0.000 0.469 258 T N -0.204 114.717 114.554 0.612 0.000 2.893 258 T HA 0.418 4.769 4.350 0.000 0.000 0.293 258 T C -1.124 173.677 174.700 0.168 0.000 1.027 258 T CA -0.818 61.515 62.100 0.389 0.000 0.988 258 T CB 1.235 70.212 68.868 0.181 0.000 1.043 258 T HN 0.769 nan 8.240 nan 0.000 0.461 259 c N 3.586 121.939 118.600 -0.411 0.000 2.303 259 c HA 0.674 5.244 4.570 0.000 0.000 0.326 259 c C -0.621 173.039 174.090 -0.715 0.000 1.285 259 c CA -0.385 55.429 56.329 -0.859 0.000 1.675 259 c CB -1.219 40.366 42.510 -1.541 0.000 2.289 259 c HN 1.006 nan 8.230 nan 0.000 0.512 260 H N 3.210 122.131 119.070 -0.248 0.000 2.488 260 H HA 0.583 5.139 4.556 0.000 0.000 0.322 260 H C -0.300 174.931 175.328 -0.161 0.000 1.078 260 H CA -0.327 55.634 56.048 -0.145 0.000 1.260 260 H CB 1.325 31.040 29.762 -0.079 0.000 1.425 260 H HN 0.493 nan 8.280 nan 0.000 0.471 261 V N 4.057 123.918 119.914 -0.087 0.000 2.409 261 V HA 0.260 4.381 4.120 0.000 0.000 0.291 261 V C -0.215 175.850 176.094 -0.048 0.000 1.020 261 V CA -0.831 61.413 62.300 -0.094 0.000 0.848 261 V CB 1.436 33.185 31.823 -0.124 0.000 0.990 261 V HN 0.756 nan 8.190 nan 0.000 0.430 262 Q N 3.155 122.923 119.800 -0.054 0.000 2.293 262 Q HA 0.674 5.014 4.340 0.000 0.000 0.261 262 Q C -1.051 174.936 176.000 -0.022 0.000 0.960 262 Q CA -0.563 55.219 55.803 -0.035 0.000 0.882 262 Q CB 2.167 30.876 28.738 -0.048 0.000 1.275 262 Q HN 0.875 nan 8.270 nan 0.000 0.445 263 H N 0.165 119.176 119.070 -0.099 0.000 3.153 263 H HA 0.013 4.569 4.556 0.000 0.000 0.323 263 H C -0.025 175.274 175.328 -0.048 0.000 1.096 263 H CA -0.194 55.794 56.048 -0.100 0.000 1.385 263 H CB 1.201 30.877 29.762 -0.143 0.000 2.027 263 H HN 0.777 nan 8.280 nan 0.000 0.499 264 E N 2.741 122.737 120.200 -0.339 0.000 2.208 264 E HA -0.159 4.191 4.350 0.000 0.000 0.202 264 E C 1.433 178.111 176.600 0.129 0.000 1.014 264 E CA 1.510 57.856 56.400 -0.091 0.000 0.819 264 E CB -0.177 29.425 29.700 -0.164 0.000 0.735 264 E HN 0.756 nan 8.360 nan 0.000 0.469 265 G N 0.181 109.246 108.800 0.441 0.000 3.210 265 G HA2 0.138 4.098 3.960 0.000 0.000 0.220 265 G HA3 0.138 4.098 3.960 0.000 0.000 0.220 265 G C 0.176 175.165 174.900 0.149 0.000 1.200 265 G CA -0.238 45.010 45.100 0.248 0.000 0.834 265 G HN 0.022 nan 8.290 nan 0.000 0.524 266 L N 1.066 122.371 121.223 0.137 0.000 2.325 266 L HA 0.307 4.647 4.340 0.000 0.000 0.281 266 L C -0.987 175.916 176.870 0.055 0.000 1.004 266 L CA -2.009 52.877 54.840 0.078 0.000 0.823 266 L CB 2.508 44.608 42.059 0.068 0.000 1.236 266 L HN -0.065 nan 8.230 nan 0.000 0.415 267 P HA -0.151 nan 4.420 nan 0.000 0.218 267 P C -0.306 177.009 177.300 0.026 0.000 1.148 267 P CA 1.331 64.450 63.100 0.033 0.000 0.822 267 P CB 0.398 32.117 31.700 0.030 0.000 0.784 268 E N -1.791 118.425 120.200 0.027 0.000 2.423 268 E HA 0.510 4.861 4.350 0.000 0.000 0.280 268 E C -3.164 173.450 176.600 0.024 0.000 1.030 268 E CA -2.853 53.560 56.400 0.023 0.000 0.812 268 E CB 0.151 29.863 29.700 0.021 0.000 1.313 268 E HN -0.240 nan 8.360 nan 0.000 0.456 269 P HA -0.023 nan 4.420 nan 0.000 0.266 269 P C -0.922 176.391 177.300 0.021 0.000 1.186 269 P CA -0.022 63.094 63.100 0.027 0.000 0.767 269 P CB 0.436 32.163 31.700 0.045 0.000 0.820 270 V N 3.047 122.961 119.914 -0.000 0.000 2.495 270 V HA 0.362 4.482 4.120 0.000 0.000 0.298 270 V C 0.165 176.205 176.094 -0.089 0.000 1.031 270 V CA -0.251 62.033 62.300 -0.026 0.000 0.871 270 V CB 2.146 33.952 31.823 -0.027 0.000 0.988 270 V HN 0.501 nan 8.190 nan 0.000 0.432 271 T N 6.281 120.771 114.554 -0.106 0.000 2.859 271 T HA 0.725 5.075 4.350 0.000 0.000 0.281 271 T C -0.609 174.001 174.700 -0.150 0.000 1.005 271 T CA -0.405 61.553 62.100 -0.236 0.000 1.025 271 T CB 1.041 69.784 68.868 -0.209 0.000 0.977 271 T HN 0.342 nan 8.240 nan 0.000 0.458 272 L N 2.091 123.205 121.223 -0.181 0.000 2.371 272 L HA 0.701 5.041 4.340 0.000 0.000 0.262 272 L C -0.109 176.795 176.870 0.057 0.000 1.006 272 L CA -1.064 53.752 54.840 -0.040 0.000 0.818 272 L CB 2.551 44.595 42.059 -0.025 0.000 1.354 272 L HN 0.464 nan 8.230 nan 0.000 0.415 273 R N -0.159 120.430 120.500 0.147 0.000 2.867 273 R HA 0.394 4.734 4.340 0.000 0.000 0.268 273 R C -1.277 175.217 176.300 0.323 0.000 1.014 273 R CA -0.587 55.664 56.100 0.250 0.000 0.946 273 R CB 2.663 33.057 30.300 0.158 0.000 1.208 273 R HN 0.546 nan 8.270 nan 0.000 0.477 274 W N 0.000 121.415 121.300 0.192 0.000 2.388 274 W HA 0.000 4.660 4.660 0.001 0.000 0.303 274 W CA 0.000 57.439 57.345 0.157 0.000 1.226 274 W CB 0.000 29.537 29.460 0.129 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535