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 2gvw_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.095 176.117 -0.037 0.000 1.063 3 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 3 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 4 P HA 0.206 nan 4.420 nan 0.000 0.265 4 P C -0.804 176.503 177.300 0.011 0.000 1.193 4 P CA -0.012 63.087 63.100 -0.001 0.000 0.765 4 P CB 1.405 33.111 31.700 0.011 0.000 0.823 5 V N 4.649 124.574 119.914 0.018 0.000 2.540 5 V HA 0.416 4.536 4.120 0.001 0.000 0.302 5 V C 0.556 176.674 176.094 0.040 0.000 1.035 5 V CA -0.766 61.558 62.300 0.039 0.000 0.873 5 V CB 1.623 33.473 31.823 0.045 0.000 0.992 5 V HN 0.513 nan 8.190 nan 0.000 0.428 6 I N 1.000 121.605 120.570 0.059 0.000 2.648 6 I HA 0.726 4.897 4.170 0.001 0.000 0.304 6 I C -0.399 175.729 176.117 0.017 0.000 1.009 6 I CA -0.543 60.789 61.300 0.052 0.000 1.114 6 I CB 2.199 40.261 38.000 0.103 0.000 1.293 6 I HN 0.573 nan 8.210 nan 0.000 0.449 7 E N 5.296 125.500 120.200 0.006 0.000 2.795 7 E HA 0.357 4.708 4.350 0.001 0.000 0.226 7 E C -2.367 174.248 176.600 0.025 0.000 1.088 7 E CA -1.622 54.768 56.400 -0.016 0.000 0.812 7 E CB 0.825 30.498 29.700 -0.045 0.000 1.328 7 E HN 0.579 nan 8.360 nan 0.000 0.410 8 P HA 0.107 nan 4.420 nan 0.000 0.274 8 P C -0.461 176.879 177.300 0.067 0.000 1.256 8 P CA -0.753 62.365 63.100 0.030 0.000 0.795 8 P CB 1.021 32.729 31.700 0.013 0.000 1.038 9 L N 1.322 122.580 121.223 0.058 0.000 2.361 9 L HA 0.300 4.641 4.340 0.001 0.000 0.278 9 L C -0.821 176.115 176.870 0.109 0.000 1.113 9 L CA 0.066 54.974 54.840 0.114 0.000 0.849 9 L CB -0.909 41.201 42.059 0.086 0.000 1.155 9 L HN 0.093 nan 8.230 nan 0.000 0.452 10 F N 3.238 123.237 119.950 0.082 0.000 2.420 10 F HA 0.484 5.012 4.527 0.001 0.000 0.342 10 F C 0.666 176.691 175.800 0.375 0.000 1.113 10 F CA -0.290 57.832 58.000 0.204 0.000 1.059 10 F CB 1.679 40.694 39.000 0.024 0.000 1.128 10 F HN 0.395 nan 8.300 nan 0.000 0.475 11 T N 3.378 118.232 114.554 0.501 0.000 2.779 11 T HA 0.254 4.605 4.350 0.001 0.000 0.280 11 T C -0.440 174.433 174.700 0.290 0.000 0.987 11 T CA -0.882 61.424 62.100 0.344 0.000 0.966 11 T CB 1.233 70.181 68.868 0.133 0.000 0.933 11 T HN 0.331 nan 8.240 nan 0.000 0.442 12 K N 2.709 123.103 120.400 -0.009 0.000 2.412 12 K HA 0.270 4.591 4.320 0.001 0.000 0.281 12 K C 0.429 176.889 176.600 -0.233 0.000 1.027 12 K CA 0.079 56.056 56.287 -0.517 0.000 0.989 12 K CB 0.189 32.259 32.500 -0.716 0.000 0.935 12 K HN 0.316 nan 8.250 nan 0.000 0.475 13 V N 2.107 121.898 119.914 -0.205 0.000 2.627 13 V HA 0.164 4.285 4.120 0.001 0.000 0.239 13 V C 0.745 176.808 176.094 -0.051 0.000 1.077 13 V CA 0.979 63.257 62.300 -0.037 0.000 1.103 13 V CB 0.476 32.370 31.823 0.118 0.000 0.802 13 V HN 0.921 nan 8.190 nan 0.000 0.482 14 T N -0.380 114.119 114.554 -0.090 0.000 2.769 14 T HA 0.528 4.879 4.350 0.001 0.000 0.306 14 T C -1.897 172.734 174.700 -0.115 0.000 1.400 14 T CA -0.467 61.592 62.100 -0.069 0.000 1.007 14 T CB 2.102 70.976 68.868 0.009 0.000 1.392 14 T HN 0.641 nan 8.240 nan 0.000 0.500 15 E N 0.786 120.936 120.200 -0.083 0.000 2.442 15 E HA 0.542 4.893 4.350 0.001 0.000 0.271 15 E C -1.292 175.287 176.600 -0.034 0.000 1.002 15 E CA -0.730 55.626 56.400 -0.074 0.000 0.864 15 E CB 1.019 30.656 29.700 -0.105 0.000 1.573 15 E HN 0.596 nan 8.360 nan 0.000 0.456 16 D N -0.391 119.997 120.400 -0.020 0.000 2.739 16 D HA -0.142 4.499 4.640 0.001 0.000 0.240 16 D C -1.344 174.951 176.300 -0.009 0.000 1.114 16 D CA 0.723 54.717 54.000 -0.011 0.000 0.695 16 D CB -1.274 39.517 40.800 -0.015 0.000 1.078 16 D HN 0.500 nan 8.370 nan 0.000 0.434 17 I N 0.504 121.074 120.570 -0.000 0.000 2.537 17 I HA 0.293 4.464 4.170 0.001 0.000 0.276 17 I C -2.127 173.990 176.117 -0.001 0.000 1.063 17 I CA -2.078 59.221 61.300 -0.001 0.000 1.144 17 I CB 1.657 39.662 38.000 0.009 0.000 1.252 17 I HN -0.119 nan 8.210 nan 0.000 0.480 18 P HA -0.035 nan 4.420 nan 0.000 0.255 18 P C 0.972 178.222 177.300 -0.083 0.000 1.173 18 P CA 0.927 64.001 63.100 -0.043 0.000 0.780 18 P CB 0.262 31.938 31.700 -0.040 0.000 0.758 19 G N 3.308 112.003 108.800 -0.175 0.000 2.179 19 G HA2 -0.223 3.737 3.960 0.001 0.000 0.257 19 G HA3 -0.223 3.737 3.960 0.001 0.000 0.257 19 G C 0.478 175.315 174.900 -0.104 0.000 1.010 19 G CA -0.161 44.700 45.100 -0.397 0.000 0.736 19 G HN 0.843 nan 8.290 nan 0.000 0.513 20 A N -0.652 122.212 122.820 0.072 0.000 2.589 20 A HA 0.359 4.679 4.320 0.001 0.000 0.265 20 A C 0.788 178.545 177.584 0.289 0.000 0.973 20 A CA 1.809 53.949 52.037 0.172 0.000 0.902 20 A CB 0.110 19.222 19.000 0.187 0.000 0.846 20 A HN 0.614 nan 8.150 nan 0.000 0.489 21 E N 0.788 121.090 120.200 0.170 0.000 2.442 21 E HA 0.519 4.869 4.350 0.001 0.000 0.271 21 E C 0.555 177.200 176.600 0.074 0.000 1.002 21 E CA 0.015 56.516 56.400 0.169 0.000 0.864 21 E CB 1.484 31.288 29.700 0.173 0.000 1.573 21 E HN 1.637 nan 8.360 nan 0.000 0.456 22 G N 2.931 111.774 108.800 0.072 0.000 2.424 22 G HA2 -0.192 3.768 3.960 0.001 0.000 0.294 22 G HA3 -0.192 3.768 3.960 0.001 0.000 0.294 22 G C -2.220 172.638 174.900 -0.070 0.000 0.939 22 G CA 0.264 45.372 45.100 0.014 0.000 1.143 22 G HN 0.139 nan 8.290 nan 0.000 0.507 23 P HA 0.426 nan 4.420 nan 0.000 0.268 23 P C -0.072 177.050 177.300 -0.297 0.000 1.204 23 P CA 0.081 63.102 63.100 -0.132 0.000 0.768 23 P CB 2.130 33.987 31.700 0.261 0.000 0.842 24 V N 4.389 124.022 119.914 -0.468 0.000 3.147 24 V HA 0.529 4.649 4.120 0.001 0.000 0.299 24 V C -1.730 174.258 176.094 -0.176 0.000 1.302 24 V CA -0.748 61.282 62.300 -0.449 0.000 1.015 24 V CB 2.013 33.658 31.823 -0.296 0.000 1.086 24 V HN 0.253 nan 8.190 nan 0.000 0.437 25 F N 4.023 124.111 119.950 0.230 0.000 2.469 25 F HA 0.620 5.148 4.527 0.001 0.000 0.332 25 F C 0.298 176.257 175.800 0.265 0.000 1.103 25 F CA -0.445 57.748 58.000 0.321 0.000 0.979 25 F CB 1.677 40.872 39.000 0.325 0.000 1.137 25 F HN 0.781 nan 8.300 nan 0.000 0.463 26 D N 1.504 122.176 120.400 0.453 0.000 2.511 26 D HA 0.189 4.830 4.640 0.001 0.000 0.276 26 D C 0.528 176.984 176.300 0.260 0.000 1.220 26 D CA -0.483 53.696 54.000 0.297 0.000 1.077 26 D CB 0.567 41.516 40.800 0.249 0.000 1.126 26 D HN 0.437 nan 8.370 nan 0.000 0.583 27 K N -1.112 119.392 120.400 0.173 0.000 2.362 27 K HA 0.004 4.325 4.320 0.001 0.000 0.200 27 K C 0.892 177.564 176.600 0.120 0.000 1.046 27 K CA 0.652 57.013 56.287 0.123 0.000 0.952 27 K CB -0.100 32.446 32.500 0.076 0.000 0.753 27 K HN 0.300 nan 8.250 nan 0.000 0.466 28 N N -0.422 118.368 118.700 0.151 0.000 2.280 28 N HA 0.023 4.764 4.740 0.001 0.000 0.192 28 N C 0.853 176.453 175.510 0.150 0.000 1.109 28 N CA 0.877 54.005 53.050 0.130 0.000 0.855 28 N CB 1.387 39.949 38.487 0.125 0.000 0.974 28 N HN 0.326 nan 8.380 nan 0.000 0.482 29 G N 0.797 109.726 108.800 0.216 0.000 2.157 29 G HA2 -0.207 3.754 3.960 0.001 0.000 0.239 29 G HA3 -0.207 3.754 3.960 0.001 0.000 0.239 29 G C -0.440 174.692 174.900 0.388 0.000 0.982 29 G CA -0.232 45.022 45.100 0.257 0.000 0.650 29 G HN 0.228 nan 8.290 nan 0.000 0.527 30 D N -0.344 120.248 120.400 0.320 0.000 2.341 30 D HA 0.513 5.153 4.640 0.001 0.000 0.245 30 D C -0.142 176.238 176.300 0.134 0.000 1.106 30 D CA 0.028 54.132 54.000 0.173 0.000 0.905 30 D CB 0.970 41.800 40.800 0.050 0.000 1.202 30 D HN 0.046 nan 8.370 nan 0.000 0.426 31 F N 2.282 121.996 119.950 -0.394 0.000 2.436 31 F HA 0.359 4.887 4.527 0.001 0.000 0.340 31 F C -1.157 174.232 175.800 -0.683 0.000 1.113 31 F CA -0.645 56.943 58.000 -0.687 0.000 1.022 31 F CB 0.513 39.036 39.000 -0.795 0.000 1.128 31 F HN 0.153 nan 8.300 nan 0.000 0.466 32 Y N 5.985 125.707 120.300 -0.963 0.000 2.545 32 Y HA 0.702 5.253 4.550 0.001 0.000 0.348 32 Y C -0.221 175.130 175.900 -0.915 0.000 1.002 32 Y CA -1.283 56.388 58.100 -0.715 0.000 1.039 32 Y CB 1.801 40.035 38.460 -0.377 0.000 1.271 32 Y HN 0.567 nan 8.280 nan 0.000 0.467 33 I N -0.573 119.753 120.570 -0.407 0.000 3.102 33 I HA 0.905 5.076 4.170 0.001 0.000 0.310 33 I C -1.349 174.685 176.117 -0.138 0.000 1.246 33 I CA -1.540 59.577 61.300 -0.304 0.000 0.979 33 I CB 2.288 40.127 38.000 -0.269 0.000 1.267 33 I HN 0.379 nan 8.210 nan 0.000 0.451 34 V N 0.143 120.007 119.914 -0.083 0.000 2.815 34 V HA 0.959 5.080 4.120 0.001 0.000 0.314 34 V C -0.023 176.052 176.094 -0.031 0.000 1.064 34 V CA -0.494 61.772 62.300 -0.057 0.000 0.952 34 V CB 1.453 33.244 31.823 -0.053 0.000 1.020 34 V HN 1.112 nan 8.190 nan 0.000 0.439 35 A N 3.845 126.640 122.820 -0.041 0.000 2.664 35 A HA 0.723 5.043 4.320 0.001 0.000 0.338 35 A C -1.455 176.099 177.584 -0.050 0.000 1.280 35 A CA -1.396 50.619 52.037 -0.037 0.000 0.809 35 A CB 0.672 19.648 19.000 -0.040 0.000 1.114 35 A HN 0.752 nan 8.150 nan 0.000 0.479 36 P HA -0.129 nan 4.420 nan 0.000 0.221 36 P C 0.537 177.797 177.300 -0.066 0.000 1.150 36 P CA 1.143 64.211 63.100 -0.052 0.000 0.800 36 P CB 0.389 32.076 31.700 -0.023 0.000 0.787 37 E N -0.351 119.808 120.200 -0.068 0.000 2.437 37 E HA 0.119 4.470 4.350 0.001 0.000 0.189 37 E C 0.041 176.607 176.600 -0.056 0.000 1.054 37 E CA -0.295 56.066 56.400 -0.065 0.000 0.874 37 E CB 0.280 29.937 29.700 -0.072 0.000 1.011 37 E HN 0.061 nan 8.360 nan 0.000 0.474 38 V N 2.143 122.023 119.914 -0.056 0.000 2.572 38 V HA 0.042 4.162 4.120 0.001 0.000 0.291 38 V C 0.314 176.377 176.094 -0.052 0.000 1.039 38 V CA 0.549 62.820 62.300 -0.049 0.000 1.055 38 V CB 0.832 32.625 31.823 -0.049 0.000 0.969 38 V HN 0.144 nan 8.190 nan 0.000 0.482 39 E N 2.860 123.035 120.200 -0.042 0.000 2.343 39 E HA 0.709 5.060 4.350 0.001 0.000 0.270 39 E C -1.653 174.926 176.600 -0.035 0.000 0.895 39 E CA -0.779 55.596 56.400 -0.042 0.000 0.767 39 E CB 2.790 32.468 29.700 -0.036 0.000 1.248 39 E HN 0.397 nan 8.360 nan 0.000 0.440 40 V N 2.431 122.324 119.914 -0.036 0.000 2.447 40 V HA 0.221 4.341 4.120 0.001 0.000 0.292 40 V C -0.212 175.864 176.094 -0.030 0.000 1.021 40 V CA -0.702 61.579 62.300 -0.031 0.000 0.850 40 V CB 0.961 32.763 31.823 -0.035 0.000 1.005 40 V HN 0.887 nan 8.190 nan 0.000 0.426 41 N N 3.708 122.395 118.700 -0.023 0.000 2.754 41 N HA -0.230 4.510 4.740 0.001 0.000 0.248 41 N C 1.112 176.610 175.510 -0.018 0.000 1.093 41 N CA 0.509 53.547 53.050 -0.020 0.000 0.699 41 N CB -0.758 37.715 38.487 -0.024 0.000 1.016 41 N HN 1.425 nan 8.380 nan 0.000 0.552 42 G N -1.284 107.506 108.800 -0.017 0.000 2.184 42 G HA2 -0.356 3.605 3.960 0.001 0.000 0.264 42 G HA3 -0.356 3.605 3.960 0.001 0.000 0.264 42 G C 0.038 174.926 174.900 -0.019 0.000 0.975 42 G CA 1.079 46.171 45.100 -0.013 0.000 0.642 42 G HN 0.361 nan 8.290 nan 0.000 0.536 43 K N 0.708 121.090 120.400 -0.030 0.000 2.203 43 K HA 0.646 4.967 4.320 0.001 0.000 0.251 43 K C -2.495 174.073 176.600 -0.054 0.000 0.944 43 K CA -2.358 53.906 56.287 -0.039 0.000 0.829 43 K CB 1.337 33.810 32.500 -0.046 0.000 1.125 43 K HN -0.042 nan 8.250 nan 0.000 0.430 44 P HA 0.056 nan 4.420 nan 0.000 0.265 44 P C -0.911 176.344 177.300 -0.074 0.000 1.193 44 P CA 0.124 63.170 63.100 -0.090 0.000 0.765 44 P CB 0.672 32.297 31.700 -0.126 0.000 0.823 45 A N 3.084 125.859 122.820 -0.076 0.000 3.165 45 A HA 0.494 4.814 4.320 0.001 0.000 0.212 45 A C 0.683 178.219 177.584 -0.079 0.000 0.935 45 A CA -0.170 51.824 52.037 -0.072 0.000 1.100 45 A CB -0.405 18.561 19.000 -0.058 0.000 1.260 45 A HN 0.578 nan 8.150 nan 0.000 0.532 46 G N 0.220 108.964 108.800 -0.092 0.000 2.562 46 G HA2 0.416 4.376 3.960 0.001 0.000 0.233 46 G HA3 0.416 4.376 3.960 0.001 0.000 0.233 46 G C -0.134 174.705 174.900 -0.102 0.000 1.266 46 G CA 0.185 45.229 45.100 -0.093 0.000 0.852 46 G HN 0.593 nan 8.290 nan 0.000 0.581 47 E N -0.304 119.842 120.200 -0.089 0.000 2.336 47 E HA 0.528 4.879 4.350 0.001 0.000 0.267 47 E C -0.835 175.715 176.600 -0.085 0.000 0.906 47 E CA -0.790 55.556 56.400 -0.089 0.000 0.781 47 E CB 2.559 32.220 29.700 -0.066 0.000 1.261 47 E HN 0.333 nan 8.360 nan 0.000 0.436 48 I N 2.312 122.833 120.570 -0.082 0.000 2.389 48 I HA 0.301 4.472 4.170 0.001 0.000 0.288 48 I C -1.172 174.932 176.117 -0.022 0.000 0.999 48 I CA -0.711 60.552 61.300 -0.063 0.000 1.129 48 I CB 0.799 38.750 38.000 -0.083 0.000 1.288 48 I HN 0.173 nan 8.210 nan 0.000 0.444 49 L N 6.092 127.303 121.223 -0.020 0.000 2.341 49 L HA 0.600 4.941 4.340 0.001 0.000 0.267 49 L C -0.097 176.736 176.870 -0.060 0.000 1.009 49 L CA -0.546 54.276 54.840 -0.030 0.000 0.819 49 L CB 1.562 43.584 42.059 -0.062 0.000 1.323 49 L HN 0.498 nan 8.230 nan 0.000 0.425 50 R N 1.995 122.416 120.500 -0.132 0.000 2.460 50 R HA 0.697 5.037 4.340 0.001 0.000 0.303 50 R C -1.389 174.761 176.300 -0.250 0.000 0.968 50 R CA -0.588 55.274 56.100 -0.397 0.000 0.889 50 R CB 0.986 31.056 30.300 -0.384 0.000 1.123 50 R HN 0.499 nan 8.270 nan 0.000 0.455 51 I N 3.391 123.812 120.570 -0.248 0.000 2.404 51 I HA 0.171 4.342 4.170 0.001 0.000 0.293 51 I C -0.279 175.826 176.117 -0.019 0.000 0.992 51 I CA -0.709 60.558 61.300 -0.055 0.000 1.149 51 I CB 1.546 39.615 38.000 0.115 0.000 1.315 51 I HN 0.678 nan 8.210 nan 0.000 0.446 52 D N 6.603 126.998 120.400 -0.007 0.000 2.336 52 D HA 0.150 4.790 4.640 0.001 0.000 0.249 52 D C 1.021 177.344 176.300 0.038 0.000 1.213 52 D CA -0.170 53.834 54.000 0.006 0.000 0.870 52 D CB 1.191 41.992 40.800 0.001 0.000 1.076 52 D HN 0.448 nan 8.370 nan 0.000 0.483 53 L N 3.594 124.848 121.223 0.052 0.000 2.456 53 L HA -0.105 4.236 4.340 0.001 0.000 0.224 53 L C 2.159 179.070 176.870 0.068 0.000 1.148 53 L CA 0.676 55.559 54.840 0.073 0.000 0.825 53 L CB -0.042 42.067 42.059 0.084 0.000 0.937 53 L HN 0.299 nan 8.230 nan 0.000 0.450 54 K N -0.323 120.106 120.400 0.049 0.000 2.098 54 K HA -0.038 4.282 4.320 0.001 0.000 0.203 54 K C 1.955 178.572 176.600 0.029 0.000 1.051 54 K CA 1.731 58.042 56.287 0.039 0.000 0.957 54 K CB -0.061 32.458 32.500 0.031 0.000 0.738 54 K HN 0.337 nan 8.250 nan 0.000 0.447 55 T N -3.655 110.913 114.554 0.023 0.000 2.971 55 T HA 0.238 4.589 4.350 0.001 0.000 0.252 55 T C 1.423 176.130 174.700 0.012 0.000 1.022 55 T CA 0.393 62.501 62.100 0.014 0.000 0.980 55 T CB 0.814 69.687 68.868 0.009 0.000 1.044 55 T HN 0.317 nan 8.240 nan 0.000 0.501 56 G N 1.904 110.717 108.800 0.021 0.000 2.159 56 G HA2 -0.258 3.702 3.960 0.001 0.000 0.256 56 G HA3 -0.258 3.702 3.960 0.001 0.000 0.256 56 G C -0.006 174.899 174.900 0.009 0.000 0.977 56 G CA 0.165 45.277 45.100 0.021 0.000 0.652 56 G HN 0.667 nan 8.290 nan 0.000 0.531 57 K N 0.621 121.023 120.400 0.003 0.000 2.382 57 K HA 0.366 4.686 4.320 0.001 0.000 0.275 57 K C 0.493 177.085 176.600 -0.012 0.000 1.009 57 K CA 0.287 56.571 56.287 -0.006 0.000 0.970 57 K CB 0.556 33.052 32.500 -0.006 0.000 0.934 57 K HN 0.274 nan 8.250 nan 0.000 0.479 58 K N 1.308 121.697 120.400 -0.018 0.000 2.156 58 K HA 0.329 4.650 4.320 0.001 0.000 0.254 58 K C -0.696 175.886 176.600 -0.030 0.000 0.950 58 K CA -0.597 55.673 56.287 -0.028 0.000 0.849 58 K CB 1.909 34.394 32.500 -0.025 0.000 1.100 58 K HN 0.395 nan 8.250 nan 0.000 0.434 59 T N 1.063 115.593 114.554 -0.040 0.000 2.937 59 T HA 0.178 4.529 4.350 0.001 0.000 0.297 59 T C -0.720 173.965 174.700 -0.025 0.000 0.991 59 T CA -0.695 61.388 62.100 -0.029 0.000 0.990 59 T CB 1.303 70.154 68.868 -0.029 0.000 0.991 59 T HN 0.179 nan 8.240 nan 0.000 0.440 60 V N 5.631 125.534 119.914 -0.018 0.000 2.405 60 V HA 0.212 4.332 4.120 0.001 0.000 0.264 60 V C 1.546 177.638 176.094 -0.002 0.000 1.048 60 V CA -0.107 62.183 62.300 -0.017 0.000 0.966 60 V CB 0.059 31.867 31.823 -0.024 0.000 1.015 60 V HN 0.913 nan 8.190 nan 0.000 0.477 61 I N 1.599 122.177 120.570 0.014 0.000 3.462 61 I HA 0.338 4.509 4.170 0.001 0.000 0.290 61 I C 0.705 176.830 176.117 0.013 0.000 1.236 61 I CA 0.428 61.746 61.300 0.031 0.000 1.418 61 I CB 0.481 38.530 38.000 0.082 0.000 1.102 61 I HN 0.598 nan 8.210 nan 0.000 0.441 62 C N 1.269 120.555 119.300 -0.023 0.000 2.891 62 C HA 0.475 4.935 4.460 0.001 0.000 0.342 62 C C -0.908 174.008 174.990 -0.123 0.000 1.126 62 C CA -0.736 58.243 59.018 -0.065 0.000 1.322 62 C CB 1.667 29.352 27.740 -0.093 0.000 1.763 62 C HN 0.414 nan 8.230 nan 0.000 0.491 63 K N 5.531 125.844 120.400 -0.144 0.000 2.624 63 K HA 0.385 4.705 4.320 0.001 0.000 0.200 63 K C -2.328 174.115 176.600 -0.262 0.000 1.036 63 K CA -1.131 55.061 56.287 -0.159 0.000 1.029 63 K CB 1.056 33.504 32.500 -0.086 0.000 1.317 63 K HN 0.646 nan 8.250 nan 0.000 0.555 64 P HA -0.061 nan 4.420 nan 0.000 0.262 64 P C -1.114 175.995 177.300 -0.320 0.000 1.182 64 P CA 0.265 62.904 63.100 -0.769 0.000 0.761 64 P CB 0.814 32.045 31.700 -0.782 0.000 0.795 65 E N 1.686 121.816 120.200 -0.117 0.000 2.354 65 E HA 0.529 4.879 4.350 0.001 0.000 0.283 65 E C -1.803 174.933 176.600 0.227 0.000 0.938 65 E CA -1.100 55.340 56.400 0.066 0.000 0.777 65 E CB 1.225 30.953 29.700 0.046 0.000 1.222 65 E HN 0.044 nan 8.360 nan 0.000 0.423 66 V N 3.470 123.498 119.914 0.190 0.000 2.443 66 V HA 0.405 4.526 4.120 0.001 0.000 0.293 66 V C -0.297 175.921 176.094 0.207 0.000 1.021 66 V CA -1.087 61.327 62.300 0.190 0.000 0.848 66 V CB 1.206 33.124 31.823 0.159 0.000 0.998 66 V HN 0.851 nan 8.190 nan 0.000 0.424 67 N N 3.982 122.769 118.700 0.145 0.000 2.727 67 N HA -0.218 4.522 4.740 0.001 0.000 0.249 67 N C 1.162 176.728 175.510 0.094 0.000 1.048 67 N CA 1.427 54.562 53.050 0.142 0.000 0.714 67 N CB -0.998 37.610 38.487 0.202 0.000 0.959 67 N HN 1.591 nan 8.380 nan 0.000 0.544 68 G N -1.893 106.911 108.800 0.007 0.000 2.179 68 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 68 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 68 G C -0.319 174.401 174.900 -0.299 0.000 0.977 68 G CA 0.454 45.460 45.100 -0.157 0.000 0.641 68 G HN 0.475 nan 8.290 nan 0.000 0.533 69 Y N 1.251 121.550 120.300 -0.002 0.000 2.342 69 Y HA 0.552 5.103 4.550 0.001 0.000 0.338 69 Y C 1.206 177.087 175.900 -0.031 0.000 0.965 69 Y CA -0.174 57.917 58.100 -0.016 0.000 1.159 69 Y CB 1.509 39.963 38.460 -0.010 0.000 1.157 69 Y HN 0.292 nan 8.280 nan 0.000 0.486 70 G N 1.450 110.279 108.800 0.048 0.000 2.569 70 G HA2 0.441 4.401 3.960 0.001 0.000 0.249 70 G HA3 0.441 4.401 3.960 0.001 0.000 0.249 70 G C 0.262 175.144 174.900 -0.029 0.000 1.216 70 G CA -0.203 44.889 45.100 -0.013 0.000 0.845 70 G HN 0.819 nan 8.290 nan 0.000 0.568 71 G N -1.161 107.589 108.800 -0.083 0.000 2.488 71 G HA2 0.529 4.489 3.960 0.001 0.000 0.318 71 G HA3 0.529 4.489 3.960 0.001 0.000 0.318 71 G C -0.353 174.478 174.900 -0.115 0.000 1.188 71 G CA -0.784 44.254 45.100 -0.102 0.000 0.944 71 G HN 0.583 nan 8.290 nan 0.000 0.495 72 I N 2.094 122.598 120.570 -0.111 0.000 2.925 72 I HA 0.209 4.379 4.170 0.001 0.000 0.296 72 I C -2.237 173.838 176.117 -0.070 0.000 1.413 72 I CA -1.636 59.602 61.300 -0.103 0.000 0.932 72 I CB 1.885 39.804 38.000 -0.136 0.000 1.873 72 I HN 0.226 nan 8.210 nan 0.000 0.619 73 P HA 0.063 nan 4.420 nan 0.000 0.267 73 P C 0.266 177.545 177.300 -0.035 0.000 1.205 73 P CA 0.298 63.355 63.100 -0.072 0.000 0.765 73 P CB 2.089 33.727 31.700 -0.103 0.000 0.828 74 A N 3.090 125.902 122.820 -0.014 0.000 2.377 74 A HA 0.535 4.855 4.320 0.001 0.000 0.209 74 A C 0.823 178.427 177.584 0.033 0.000 1.359 74 A CA 0.556 52.608 52.037 0.025 0.000 1.026 74 A CB 0.230 19.262 19.000 0.054 0.000 1.224 74 A HN 0.610 nan 8.150 nan 0.000 0.528 75 G N -1.153 107.653 108.800 0.010 0.000 2.667 75 G HA2 0.515 4.476 3.960 0.001 0.000 0.298 75 G HA3 0.515 4.476 3.960 0.001 0.000 0.298 75 G C -1.107 173.792 174.900 -0.001 0.000 1.377 75 G CA -0.292 44.819 45.100 0.018 0.000 0.964 75 G HN 0.382 nan 8.290 nan 0.000 0.493 76 C N 0.241 119.543 119.300 0.003 0.000 2.994 76 C HA 0.899 5.359 4.460 0.001 0.000 0.304 76 C C -0.900 174.125 174.990 0.059 0.000 1.273 76 C CA -0.921 58.100 59.018 0.006 0.000 1.537 76 C CB 2.143 29.849 27.740 -0.056 0.000 2.001 76 C HN 0.710 nan 8.230 nan 0.000 0.471 77 Q N 0.411 120.294 119.800 0.138 0.000 2.309 77 Q HA 0.351 4.692 4.340 0.001 0.000 0.273 77 Q C -1.191 175.055 176.000 0.410 0.000 1.040 77 Q CA -0.193 55.779 55.803 0.282 0.000 0.834 77 Q CB 2.113 30.979 28.738 0.212 0.000 1.345 77 Q HN 0.943 nan 8.270 nan 0.000 0.414 78 C N 1.803 121.359 119.300 0.427 0.000 2.388 78 C HA 0.425 4.886 4.460 0.001 0.000 0.362 78 C C 0.369 175.626 174.990 0.445 0.000 1.266 78 C CA -0.094 59.144 59.018 0.366 0.000 2.028 78 C CB 0.509 28.400 27.740 0.252 0.000 2.440 78 C HN 0.779 nan 8.230 nan 0.000 0.547 79 D N 1.893 122.539 120.400 0.410 0.000 2.358 79 D HA 0.221 4.861 4.640 0.001 0.000 0.244 79 D C 0.991 177.277 176.300 -0.023 0.000 1.163 79 D CA -0.112 54.044 54.000 0.260 0.000 0.945 79 D CB 0.702 41.783 40.800 0.469 0.000 1.152 79 D HN 0.697 nan 8.370 nan 0.000 0.451 80 R N 0.525 120.860 120.500 -0.275 0.000 2.072 80 R HA 0.001 4.341 4.340 0.001 0.000 0.214 80 R C 0.861 177.042 176.300 -0.199 0.000 1.168 80 R CA 0.393 56.224 56.100 -0.448 0.000 1.020 80 R CB -0.006 29.627 30.300 -1.111 0.000 0.914 80 R HN 0.435 nan 8.270 nan 0.000 0.449 81 D N 0.557 120.883 120.400 -0.123 0.000 2.350 81 D HA 0.010 4.650 4.640 0.001 0.000 0.216 81 D C -0.101 176.214 176.300 0.025 0.000 0.968 81 D CA 0.890 54.872 54.000 -0.030 0.000 0.894 81 D CB 0.474 41.278 40.800 0.007 0.000 0.909 81 D HN 0.295 nan 8.370 nan 0.000 0.520 82 A N 0.098 122.944 122.820 0.044 0.000 2.574 82 A HA 0.314 4.634 4.320 0.001 0.000 0.297 82 A C -0.684 176.939 177.584 0.064 0.000 1.062 82 A CA -0.729 51.344 52.037 0.060 0.000 0.686 82 A CB 1.098 20.145 19.000 0.078 0.000 1.285 82 A HN -0.014 nan 8.150 nan 0.000 0.403 83 N N 1.646 120.377 118.700 0.052 0.000 2.807 83 N HA 0.184 4.924 4.740 0.001 0.000 0.259 83 N C -0.416 175.114 175.510 0.033 0.000 1.149 83 N CA 0.087 53.169 53.050 0.053 0.000 1.042 83 N CB 0.063 38.583 38.487 0.055 0.000 1.367 83 N HN 0.707 nan 8.380 nan 0.000 0.516 84 Q N 2.326 122.155 119.800 0.049 0.000 2.416 84 Q HA 0.447 4.788 4.340 0.001 0.000 0.281 84 Q C -1.475 174.537 176.000 0.021 0.000 1.067 84 Q CA -0.954 54.842 55.803 -0.012 0.000 0.809 84 Q CB 1.563 30.278 28.738 -0.039 0.000 1.418 84 Q HN 0.237 nan 8.270 nan 0.000 0.411 85 L N 1.636 122.804 121.223 -0.093 0.000 2.317 85 L HA 0.548 4.888 4.340 0.001 0.000 0.281 85 L C -0.966 175.849 176.870 -0.092 0.000 1.024 85 L CA -0.792 54.026 54.840 -0.037 0.000 0.810 85 L CB 0.880 42.829 42.059 -0.184 0.000 1.240 85 L HN 0.577 nan 8.230 nan 0.000 0.427 86 F N 2.224 122.195 119.950 0.035 0.000 2.415 86 F HA 0.463 4.991 4.527 0.001 0.000 0.348 86 F C 0.064 175.823 175.800 -0.067 0.000 1.119 86 F CA -0.523 57.468 58.000 -0.016 0.000 1.069 86 F CB 1.749 40.738 39.000 -0.018 0.000 1.124 86 F HN 0.002 nan 8.300 nan 0.000 0.472 87 V N 3.528 123.445 119.914 0.006 0.000 2.444 87 V HA 0.652 4.773 4.120 0.001 0.000 0.294 87 V C -0.120 175.947 176.094 -0.046 0.000 1.022 87 V CA -1.173 61.107 62.300 -0.033 0.000 0.850 87 V CB 1.454 33.225 31.823 -0.086 0.000 0.992 87 V HN 0.857 nan 8.190 nan 0.000 0.426 88 A N 3.391 126.189 122.820 -0.037 0.000 2.362 88 A HA 0.541 4.861 4.320 0.001 0.000 0.276 88 A C -0.208 177.349 177.584 -0.046 0.000 1.153 88 A CA -0.127 51.882 52.037 -0.047 0.000 0.813 88 A CB 0.208 19.189 19.000 -0.032 0.000 1.081 88 A HN 0.816 nan 8.150 nan 0.000 0.507 89 D N 3.222 123.590 120.400 -0.054 0.000 2.502 89 D HA 0.278 4.919 4.640 0.001 0.000 0.249 89 D C 0.828 177.115 176.300 -0.021 0.000 1.092 89 D CA -0.525 53.445 54.000 -0.050 0.000 0.839 89 D CB 1.112 41.867 40.800 -0.075 0.000 1.264 89 D HN 0.389 nan 8.370 nan 0.000 0.511 90 M N 2.494 122.100 119.600 0.010 0.000 2.446 90 M HA -0.086 4.394 4.480 0.001 0.000 0.263 90 M C 1.382 177.751 176.300 0.114 0.000 1.066 90 M CA 1.115 56.467 55.300 0.087 0.000 1.087 90 M CB -0.244 32.454 32.600 0.164 0.000 1.406 90 M HN 0.314 nan 8.290 nan 0.000 0.459 91 R N -0.692 119.818 120.500 0.016 0.000 2.257 91 R HA 0.298 4.638 4.340 0.001 0.000 0.195 91 R C 1.824 178.116 176.300 -0.013 0.000 0.921 91 R CA 0.514 56.620 56.100 0.010 0.000 1.069 91 R CB 0.072 30.338 30.300 -0.056 0.000 1.115 91 R HN 0.364 nan 8.270 nan 0.000 0.571 92 L N -0.593 120.611 121.223 -0.031 0.000 2.664 92 L HA 0.290 4.631 4.340 0.001 0.000 0.233 92 L C 1.153 177.988 176.870 -0.059 0.000 1.113 92 L CA 0.412 55.229 54.840 -0.038 0.000 0.896 92 L CB 0.271 42.314 42.059 -0.027 0.000 1.163 92 L HN 0.316 nan 8.230 nan 0.000 0.497 93 G N 1.190 109.949 108.800 -0.068 0.000 2.669 93 G HA2 -0.274 3.686 3.960 0.001 0.000 0.250 93 G HA3 -0.274 3.686 3.960 0.001 0.000 0.250 93 G C -0.874 173.948 174.900 -0.129 0.000 1.247 93 G CA -0.096 44.935 45.100 -0.114 0.000 0.958 93 G HN -0.006 nan 8.290 nan 0.000 0.559 94 L N 1.327 122.450 121.223 -0.167 0.000 2.313 94 L HA 0.856 5.196 4.340 0.001 0.000 0.283 94 L C -0.238 176.546 176.870 -0.143 0.000 1.013 94 L CA -0.671 54.068 54.840 -0.169 0.000 0.816 94 L CB 1.277 43.178 42.059 -0.264 0.000 1.236 94 L HN 0.622 nan 8.230 nan 0.000 0.419 95 L N 5.154 126.310 121.223 -0.112 0.000 2.341 95 L HA 0.713 5.054 4.340 0.001 0.000 0.267 95 L C -0.946 175.804 176.870 -0.200 0.000 1.009 95 L CA -1.164 53.620 54.840 -0.094 0.000 0.819 95 L CB 2.207 44.241 42.059 -0.040 0.000 1.323 95 L HN 0.225 nan 8.230 nan 0.000 0.425 96 V N 2.590 122.360 119.914 -0.240 0.000 2.409 96 V HA 0.428 4.549 4.120 0.001 0.000 0.291 96 V C -0.253 175.719 176.094 -0.203 0.000 1.020 96 V CA -0.564 61.465 62.300 -0.453 0.000 0.848 96 V CB 2.049 33.529 31.823 -0.573 0.000 0.990 96 V HN 0.423 nan 8.190 nan 0.000 0.430 97 V N 4.990 124.789 119.914 -0.193 0.000 2.495 97 V HA 0.476 4.597 4.120 0.001 0.000 0.298 97 V C -0.229 175.800 176.094 -0.109 0.000 1.031 97 V CA -0.806 61.443 62.300 -0.085 0.000 0.871 97 V CB 1.849 33.613 31.823 -0.098 0.000 0.988 97 V HN 0.774 nan 8.190 nan 0.000 0.432 98 Q N 1.608 121.376 119.800 -0.054 0.000 2.260 98 Q HA 0.260 4.601 4.340 0.001 0.000 0.242 98 Q C 1.410 177.385 176.000 -0.040 0.000 0.932 98 Q CA 0.080 55.854 55.803 -0.048 0.000 0.891 98 Q CB 1.325 30.049 28.738 -0.022 0.000 1.222 98 Q HN 0.979 nan 8.270 nan 0.000 0.453 99 T N -2.468 112.069 114.554 -0.029 0.000 3.025 99 T HA -0.146 4.205 4.350 0.001 0.000 0.270 99 T C 0.790 175.526 174.700 0.061 0.000 1.126 99 T CA 1.330 63.443 62.100 0.022 0.000 1.105 99 T CB -0.040 68.878 68.868 0.083 0.000 0.884 99 T HN 0.613 nan 8.240 nan 0.000 0.522 100 D N 0.688 121.111 120.400 0.038 0.000 2.340 100 D HA 0.190 4.831 4.640 0.001 0.000 0.220 100 D C 1.685 178.011 176.300 0.043 0.000 1.039 100 D CA 0.685 54.709 54.000 0.040 0.000 0.866 100 D CB -0.542 40.275 40.800 0.028 0.000 0.913 100 D HN 0.588 nan 8.370 nan 0.000 0.523 101 G N 0.369 109.196 108.800 0.045 0.000 2.232 101 G HA2 -0.256 3.705 3.960 0.001 0.000 0.226 101 G HA3 -0.256 3.705 3.960 0.001 0.000 0.226 101 G C 0.523 175.492 174.900 0.114 0.000 0.996 101 G CA 0.316 45.453 45.100 0.060 0.000 0.626 101 G HN 0.742 nan 8.290 nan 0.000 0.509 102 T N 0.012 114.618 114.554 0.086 0.000 2.913 102 T HA 0.665 5.016 4.350 0.001 0.000 0.297 102 T C -0.030 174.753 174.700 0.138 0.000 1.029 102 T CA 0.318 62.472 62.100 0.089 0.000 1.104 102 T CB 1.520 70.382 68.868 -0.010 0.000 0.964 102 T HN 1.550 nan 8.240 nan 0.000 0.532 103 F N -1.266 118.641 119.950 -0.071 0.000 2.664 103 F HA 0.873 5.400 4.527 0.001 0.000 0.317 103 F C -0.790 174.955 175.800 -0.092 0.000 1.108 103 F CA -1.533 56.409 58.000 -0.097 0.000 0.957 103 F CB 1.724 40.665 39.000 -0.098 0.000 1.365 103 F HN 0.794 nan 8.300 nan 0.000 0.475 104 E N 0.626 120.758 120.200 -0.114 0.000 2.331 104 E HA 0.225 4.575 4.350 0.001 0.000 0.275 104 E C -1.763 174.808 176.600 -0.047 0.000 0.895 104 E CA -0.744 55.538 56.400 -0.197 0.000 0.753 104 E CB 2.241 31.845 29.700 -0.160 0.000 1.216 104 E HN 0.831 nan 8.360 nan 0.000 0.434 105 E N 4.778 124.944 120.200 -0.058 0.000 2.289 105 E HA 0.076 4.426 4.350 0.001 0.000 0.278 105 E C 0.724 177.277 176.600 -0.079 0.000 1.032 105 E CA -0.367 56.017 56.400 -0.026 0.000 0.854 105 E CB 0.666 30.357 29.700 -0.015 0.000 1.046 105 E HN 0.517 nan 8.360 nan 0.000 0.409 106 I N 2.736 123.232 120.570 -0.123 0.000 2.339 106 I HA 0.070 4.241 4.170 0.001 0.000 0.245 106 I C 0.836 176.878 176.117 -0.126 0.000 1.096 106 I CA 0.966 62.164 61.300 -0.169 0.000 1.408 106 I CB -0.712 37.074 38.000 -0.357 0.000 1.092 106 I HN 0.519 nan 8.210 nan 0.000 0.423 107 A N -0.142 122.596 122.820 -0.136 0.000 2.589 107 A HA 0.491 4.812 4.320 0.001 0.000 0.296 107 A C 0.361 177.887 177.584 -0.098 0.000 1.062 107 A CA -0.552 51.427 52.037 -0.096 0.000 0.686 107 A CB 1.235 20.178 19.000 -0.096 0.000 1.282 107 A HN 0.076 nan 8.150 nan 0.000 0.404 108 K N 0.082 120.442 120.400 -0.066 0.000 2.348 108 K HA 0.194 4.515 4.320 0.001 0.000 0.194 108 K C -0.023 176.544 176.600 -0.054 0.000 1.052 108 K CA 0.774 57.024 56.287 -0.062 0.000 1.004 108 K CB 0.412 32.885 32.500 -0.045 0.000 0.873 108 K HN 0.591 nan 8.250 nan 0.000 0.523 109 K N 1.238 121.612 120.400 -0.042 0.000 2.477 109 K HA 0.116 4.436 4.320 0.001 0.000 0.255 109 K C -1.263 175.332 176.600 -0.010 0.000 0.952 109 K CA -0.816 55.459 56.287 -0.019 0.000 0.826 109 K CB 1.907 34.403 32.500 -0.006 0.000 1.331 109 K HN -0.041 nan 8.250 nan 0.000 0.437 110 D N -0.538 119.879 120.400 0.030 0.000 2.469 110 D HA -0.001 4.640 4.640 0.001 0.000 0.278 110 D C 1.013 177.345 176.300 0.054 0.000 1.231 110 D CA -0.406 53.633 54.000 0.065 0.000 1.075 110 D CB 0.181 41.096 40.800 0.191 0.000 1.121 110 D HN 0.381 nan 8.370 nan 0.000 0.571 111 S N -1.516 114.221 115.700 0.062 0.000 2.442 111 S HA -0.146 4.325 4.470 0.001 0.000 0.236 111 S C 1.042 175.658 174.600 0.026 0.000 1.007 111 S CA 0.578 58.800 58.200 0.036 0.000 0.965 111 S CB -0.425 62.790 63.200 0.026 0.000 0.773 111 S HN 0.463 nan 8.310 nan 0.000 0.504 112 E N 0.817 121.037 120.200 0.034 0.000 2.444 112 E HA 0.258 4.608 4.350 0.001 0.000 0.191 112 E C 1.323 177.934 176.600 0.018 0.000 1.041 112 E CA 0.432 56.845 56.400 0.021 0.000 0.883 112 E CB -0.084 29.628 29.700 0.020 0.000 1.024 112 E HN 0.681 nan 8.360 nan 0.000 0.470 113 G N 2.080 110.893 108.800 0.021 0.000 2.162 113 G HA2 -0.358 3.602 3.960 0.001 0.000 0.260 113 G HA3 -0.358 3.602 3.960 0.001 0.000 0.260 113 G C 0.329 175.237 174.900 0.013 0.000 0.976 113 G CA 0.342 45.449 45.100 0.013 0.000 0.655 113 G HN 0.250 nan 8.290 nan 0.000 0.533 114 R N -0.056 120.460 120.500 0.026 0.000 2.441 114 R HA 0.607 4.947 4.340 0.001 0.000 0.284 114 R C 0.708 177.026 176.300 0.029 0.000 1.070 114 R CA -0.745 55.371 56.100 0.027 0.000 1.047 114 R CB 0.469 30.793 30.300 0.040 0.000 1.016 114 R HN 0.221 nan 8.270 nan 0.000 0.477 115 R N 1.578 122.086 120.500 0.013 0.000 2.623 115 R HA -0.016 4.324 4.340 0.001 0.000 0.271 115 R C 0.173 176.486 176.300 0.022 0.000 1.043 115 R CA -0.036 56.064 56.100 -0.000 0.000 1.083 115 R CB 0.152 30.441 30.300 -0.019 0.000 0.974 115 R HN 0.427 nan 8.270 nan 0.000 0.436 116 M N 1.876 121.467 119.600 -0.016 0.000 2.248 116 M HA 0.025 4.505 4.480 0.001 0.000 0.337 116 M C -0.345 175.959 176.300 0.006 0.000 1.121 116 M CA 0.984 56.255 55.300 -0.047 0.000 1.155 116 M CB 0.658 33.168 32.600 -0.150 0.000 1.514 116 M HN 0.447 nan 8.290 nan 0.000 0.452 117 Q N 1.564 121.409 119.800 0.075 0.000 2.215 117 Q HA 0.589 4.929 4.340 0.001 0.000 0.256 117 Q C -0.051 175.978 176.000 0.049 0.000 0.972 117 Q CA -0.714 55.155 55.803 0.110 0.000 0.889 117 Q CB 1.299 30.171 28.738 0.225 0.000 1.281 117 Q HN 0.952 nan 8.270 nan 0.000 0.456 118 G N 0.400 109.235 108.800 0.058 0.000 2.380 118 G HA2 0.220 4.181 3.960 0.001 0.000 0.242 118 G HA3 0.220 4.181 3.960 0.001 0.000 0.242 118 G C -0.435 174.475 174.900 0.016 0.000 1.298 118 G CA -0.262 44.864 45.100 0.043 0.000 0.878 118 G HN 0.569 nan 8.290 nan 0.000 0.542 119 C N 2.180 121.471 119.300 -0.015 0.000 2.397 119 C HA 0.461 4.922 4.460 0.001 0.000 0.343 119 C C 1.487 176.460 174.990 -0.030 0.000 1.188 119 C CA -0.753 58.247 59.018 -0.029 0.000 1.992 119 C CB 1.838 29.545 27.740 -0.054 0.000 2.358 119 C HN 0.952 nan 8.230 nan 0.000 0.518 120 N N 0.020 118.696 118.700 -0.041 0.000 2.612 120 N HA 0.071 4.811 4.740 0.001 0.000 0.224 120 N C -0.531 174.986 175.510 0.011 0.000 1.051 120 N CA 0.601 53.645 53.050 -0.011 0.000 0.889 120 N CB 0.540 39.009 38.487 -0.030 0.000 1.449 120 N HN 0.809 nan 8.380 nan 0.000 0.442 121 D N -0.520 119.880 120.400 0.001 0.000 2.596 121 D HA 0.469 5.110 4.640 0.001 0.000 0.262 121 D C -1.178 175.122 176.300 0.000 0.000 1.210 121 D CA -0.287 53.723 54.000 0.017 0.000 0.873 121 D CB 2.303 43.129 40.800 0.042 0.000 1.408 121 D HN 0.339 nan 8.370 nan 0.000 0.441 122 C N -0.060 119.244 119.300 0.006 0.000 3.239 122 C HA 1.041 5.501 4.460 0.001 0.000 0.317 122 C C -1.268 173.722 174.990 -0.001 0.000 1.310 122 C CA -0.854 58.148 59.018 -0.027 0.000 1.371 122 C CB 0.776 28.451 27.740 -0.108 0.000 1.714 122 C HN 0.730 nan 8.230 nan 0.000 0.473 123 A N 0.994 123.813 122.820 -0.002 0.000 2.459 123 A HA 0.784 5.104 4.320 0.001 0.000 0.296 123 A C -1.305 176.341 177.584 0.103 0.000 1.039 123 A CA -0.210 51.880 52.037 0.087 0.000 0.698 123 A CB 0.663 19.745 19.000 0.137 0.000 1.261 123 A HN 0.794 nan 8.150 nan 0.000 0.405 124 F N 1.802 121.848 119.950 0.159 0.000 2.389 124 F HA 0.421 4.949 4.527 0.001 0.000 0.337 124 F C 0.851 176.739 175.800 0.147 0.000 1.112 124 F CA 0.094 58.129 58.000 0.058 0.000 1.192 124 F CB 1.316 40.290 39.000 -0.043 0.000 1.185 124 F HN 0.736 nan 8.300 nan 0.000 0.552 125 D N 0.392 121.017 120.400 0.375 0.000 2.385 125 D HA 0.131 4.771 4.640 0.001 0.000 0.254 125 D C 0.216 176.711 176.300 0.324 0.000 1.053 125 D CA -0.439 53.785 54.000 0.373 0.000 0.992 125 D CB 0.249 41.269 40.800 0.367 0.000 1.145 125 D HN 0.340 nan 8.370 nan 0.000 0.523 126 Y N -0.452 120.072 120.300 0.373 0.000 2.639 126 Y HA 0.004 4.555 4.550 0.001 0.000 0.297 126 Y C 1.414 177.382 175.900 0.113 0.000 1.151 126 Y CA 0.517 58.694 58.100 0.129 0.000 1.335 126 Y CB -0.574 37.827 38.460 -0.098 0.000 0.994 126 Y HN 0.532 nan 8.280 nan 0.000 0.548 127 E N -1.352 118.980 120.200 0.220 0.000 2.474 127 E HA 0.173 4.524 4.350 0.001 0.000 0.194 127 E C 1.628 178.208 176.600 -0.034 0.000 1.041 127 E CA 0.527 56.994 56.400 0.112 0.000 0.874 127 E CB 0.115 29.884 29.700 0.115 0.000 0.914 127 E HN 0.456 nan 8.360 nan 0.000 0.498 128 G N 1.787 110.404 108.800 -0.305 0.000 2.176 128 G HA2 -0.195 3.766 3.960 0.001 0.000 0.232 128 G HA3 -0.195 3.766 3.960 0.001 0.000 0.232 128 G C -0.038 174.741 174.900 -0.202 0.000 0.986 128 G CA -0.399 44.343 45.100 -0.596 0.000 0.643 128 G HN 0.130 nan 8.290 nan 0.000 0.522 129 N N 0.085 118.727 118.700 -0.095 0.000 2.518 129 N HA 0.497 5.238 4.740 0.001 0.000 0.283 129 N C -0.543 174.844 175.510 -0.204 0.000 1.119 129 N CA -0.210 52.722 53.050 -0.197 0.000 0.983 129 N CB 2.013 40.318 38.487 -0.303 0.000 1.139 129 N HN 0.255 nan 8.380 nan 0.000 0.465 130 L N 2.847 123.830 121.223 -0.400 0.000 2.280 130 L HA 0.443 4.784 4.340 0.001 0.000 0.287 130 L C -1.385 175.188 176.870 -0.496 0.000 1.023 130 L CA -0.617 53.906 54.840 -0.528 0.000 0.819 130 L CB 0.396 42.038 42.059 -0.694 0.000 1.212 130 L HN 0.431 nan 8.230 nan 0.000 0.420 131 W N 6.505 127.697 121.300 -0.181 0.000 2.390 131 W HA 0.660 5.321 4.660 0.001 0.000 0.312 131 W C -0.477 175.969 176.519 -0.122 0.000 1.123 131 W CA -0.258 57.013 57.345 -0.123 0.000 1.202 131 W CB 0.789 30.174 29.460 -0.125 0.000 1.251 131 W HN 0.272 nan 8.180 nan 0.000 0.511 132 I N 2.752 123.379 120.570 0.095 0.000 2.582 132 I HA 0.387 4.557 4.170 0.001 0.000 0.292 132 I C 0.153 176.302 176.117 0.054 0.000 1.066 132 I CA -1.125 60.203 61.300 0.045 0.000 1.053 132 I CB 2.149 40.158 38.000 0.015 0.000 1.241 132 I HN 0.331 nan 8.210 nan 0.000 0.421 133 T N 1.818 116.369 114.554 -0.006 0.000 2.875 133 T HA 0.786 5.136 4.350 0.001 0.000 0.284 133 T C -0.218 174.459 174.700 -0.038 0.000 0.995 133 T CA -0.747 61.311 62.100 -0.070 0.000 1.060 133 T CB 1.757 70.551 68.868 -0.123 0.000 0.967 133 T HN 0.735 nan 8.240 nan 0.000 0.476 134 A N 4.397 127.188 122.820 -0.048 0.000 2.763 134 A HA 0.596 4.917 4.320 0.001 0.000 0.325 134 A C -1.915 175.588 177.584 -0.135 0.000 1.209 134 A CA -1.518 50.515 52.037 -0.006 0.000 0.764 134 A CB 0.991 20.136 19.000 0.242 0.000 1.120 134 A HN 0.682 nan 8.150 nan 0.000 0.463 135 P HA 0.115 nan 4.420 nan 0.000 0.240 135 P C 0.728 177.783 177.300 -0.408 0.000 1.190 135 P CA 0.856 63.591 63.100 -0.610 0.000 0.781 135 P CB 0.424 31.256 31.700 -1.446 0.000 0.931 136 A N 0.292 123.017 122.820 -0.158 0.000 2.242 136 A HA 0.617 4.938 4.320 0.001 0.000 0.304 136 A C 0.969 178.678 177.584 0.207 0.000 1.100 136 A CA -0.080 51.964 52.037 0.012 0.000 0.860 136 A CB -0.181 18.863 19.000 0.073 0.000 1.168 136 A HN 0.172 nan 8.150 nan 0.000 0.503 137 G N -0.949 107.961 108.800 0.183 0.000 2.504 137 G HA2 0.448 4.408 3.960 0.001 0.000 0.257 137 G HA3 0.448 4.408 3.960 0.001 0.000 0.257 137 G C -0.191 174.728 174.900 0.032 0.000 1.451 137 G CA -0.554 44.581 45.100 0.059 0.000 1.059 137 G HN 0.807 nan 8.290 nan 0.000 0.550 138 E N -0.652 119.530 120.200 -0.029 0.000 2.437 138 E HA 0.220 4.570 4.350 0.001 0.000 0.263 138 E C 0.798 177.395 176.600 -0.006 0.000 1.030 138 E CA -0.277 56.113 56.400 -0.016 0.000 0.934 138 E CB 1.084 30.756 29.700 -0.047 0.000 0.943 138 E HN 0.392 nan 8.360 nan 0.000 0.444 139 V N 0.031 119.934 119.914 -0.020 0.000 3.376 139 V HA 0.341 4.461 4.120 0.001 0.000 0.303 139 V C 0.527 176.565 176.094 -0.095 0.000 1.100 139 V CA -0.601 61.679 62.300 -0.034 0.000 1.126 139 V CB 0.535 32.325 31.823 -0.055 0.000 1.085 139 V HN 0.764 nan 8.190 nan 0.000 0.480 140 A N 2.947 125.681 122.820 -0.143 0.000 2.547 140 A HA 0.326 4.646 4.320 0.001 0.000 0.233 140 A C -0.540 176.805 177.584 -0.398 0.000 1.067 140 A CA -0.040 51.780 52.037 -0.362 0.000 0.763 140 A CB -0.683 18.038 19.000 -0.466 0.000 1.007 140 A HN 0.967 nan 8.150 nan 0.000 0.506 141 P HA 0.117 nan 4.420 nan 0.000 0.245 141 P C 0.465 177.583 177.300 -0.303 0.000 1.212 141 P CA 0.843 63.488 63.100 -0.758 0.000 0.774 141 P CB -0.301 31.086 31.700 -0.522 0.000 0.999 142 A N 0.802 123.512 122.820 -0.184 0.000 2.466 142 A HA 0.065 4.386 4.320 0.001 0.000 0.238 142 A C 0.309 177.878 177.584 -0.024 0.000 1.074 142 A CA -0.047 51.941 52.037 -0.081 0.000 0.774 142 A CB -0.218 18.741 19.000 -0.069 0.000 1.015 142 A HN 0.056 nan 8.150 nan 0.000 0.498 143 D N 0.328 120.733 120.400 0.008 0.000 2.455 143 D HA 0.078 4.719 4.640 0.001 0.000 0.241 143 D C -0.273 176.085 176.300 0.096 0.000 1.138 143 D CA 0.757 54.794 54.000 0.061 0.000 0.877 143 D CB 0.329 41.153 40.800 0.041 0.000 1.187 143 D HN 0.459 nan 8.370 nan 0.000 0.451 144 Y N 1.942 122.251 120.300 0.016 0.000 2.544 144 Y HA 0.168 4.718 4.550 0.001 0.000 0.330 144 Y C 0.304 176.235 175.900 0.052 0.000 1.136 144 Y CA 0.482 58.600 58.100 0.031 0.000 1.417 144 Y CB 0.496 38.982 38.460 0.044 0.000 1.229 144 Y HN 0.157 nan 8.280 nan 0.000 0.532 145 T N 6.995 121.260 114.554 -0.482 0.000 2.868 145 T HA 0.732 5.083 4.350 0.001 0.000 0.306 145 T C -1.559 172.951 174.700 -0.316 0.000 1.224 145 T CA -1.013 60.882 62.100 -0.342 0.000 1.012 145 T CB 0.909 69.711 68.868 -0.109 0.000 1.221 145 T HN 0.822 nan 8.240 nan 0.000 0.499 146 R N 0.784 121.252 120.500 -0.052 0.000 2.698 146 R HA 0.615 4.955 4.340 0.001 0.000 0.275 146 R C -0.145 176.142 176.300 -0.022 0.000 1.001 146 R CA -0.876 55.224 56.100 -0.001 0.000 0.896 146 R CB 1.224 31.537 30.300 0.022 0.000 1.218 146 R HN 0.544 nan 8.270 nan 0.000 0.462 147 S N 2.278 117.688 115.700 -0.484 0.000 2.930 147 S HA 0.046 4.517 4.470 0.001 0.000 0.257 147 S C 0.951 175.468 174.600 -0.137 0.000 1.208 147 S CA -0.496 57.222 58.200 -0.803 0.000 1.233 147 S CB -0.054 62.410 63.200 -1.227 0.000 0.900 147 S HN 0.583 nan 8.310 nan 0.000 0.472 148 M N 1.123 120.767 119.600 0.073 0.000 2.254 148 M HA 0.017 4.498 4.480 0.001 0.000 0.265 148 M C 2.003 178.307 176.300 0.007 0.000 1.066 148 M CA 1.544 56.886 55.300 0.070 0.000 1.123 148 M CB -0.826 31.766 32.600 -0.014 0.000 1.388 148 M HN 0.585 nan 8.290 nan 0.000 0.425 149 Q N -0.995 118.807 119.800 0.004 0.000 2.462 149 Q HA 0.079 4.419 4.340 0.001 0.000 0.224 149 Q C 0.120 176.129 176.000 0.015 0.000 0.911 149 Q CA 0.221 56.034 55.803 0.016 0.000 0.925 149 Q CB 0.655 29.415 28.738 0.036 0.000 1.063 149 Q HN 0.269 nan 8.270 nan 0.000 0.572 150 E N 1.587 121.798 120.200 0.018 0.000 2.248 150 E HA 0.223 4.573 4.350 0.001 0.000 0.272 150 E C -0.705 175.843 176.600 -0.087 0.000 1.008 150 E CA -0.269 56.164 56.400 0.055 0.000 0.856 150 E CB 1.096 30.954 29.700 0.263 0.000 1.120 150 E HN 0.039 nan 8.360 nan 0.000 0.397 151 K N 2.275 122.667 120.400 -0.014 0.000 2.222 151 K HA 0.165 4.485 4.320 0.001 0.000 0.243 151 K C -0.021 176.583 176.600 0.008 0.000 1.160 151 K CA -0.112 56.134 56.287 -0.067 0.000 1.090 151 K CB -0.375 32.093 32.500 -0.054 0.000 1.694 151 K HN 0.372 nan 8.250 nan 0.000 0.361 152 F N -2.010 117.935 119.950 -0.008 0.000 2.772 152 F HA 0.352 4.880 4.527 0.001 0.000 0.316 152 F C 0.601 176.389 175.800 -0.020 0.000 1.114 152 F CA -1.202 56.784 58.000 -0.023 0.000 1.191 152 F CB -0.092 38.890 39.000 -0.030 0.000 1.065 152 F HN 0.076 nan 8.300 nan 0.000 0.534 153 G N 0.966 109.669 108.800 -0.161 0.000 2.483 153 G HA2 0.458 4.418 3.960 0.001 0.000 0.248 153 G HA3 0.458 4.418 3.960 0.001 0.000 0.248 153 G C -0.539 174.382 174.900 0.035 0.000 1.248 153 G CA -0.062 44.976 45.100 -0.104 0.000 0.838 153 G HN 0.318 nan 8.290 nan 0.000 0.566 154 S N -0.237 115.442 115.700 -0.035 0.000 2.709 154 S HA 0.710 5.181 4.470 0.001 0.000 0.302 154 S C -0.760 173.711 174.600 -0.215 0.000 1.127 154 S CA -0.631 57.499 58.200 -0.115 0.000 0.905 154 S CB 1.546 64.576 63.200 -0.284 0.000 1.151 154 S HN 0.429 nan 8.310 nan 0.000 0.510 155 I N 1.585 121.978 120.570 -0.295 0.000 2.498 155 I HA 0.472 4.643 4.170 0.001 0.000 0.290 155 I C -1.391 174.553 176.117 -0.288 0.000 1.032 155 I CA -0.533 60.627 61.300 -0.232 0.000 1.073 155 I CB 1.148 39.018 38.000 -0.216 0.000 1.251 155 I HN 0.643 nan 8.210 nan 0.000 0.426 156 Y N 3.497 123.767 120.300 -0.050 0.000 2.598 156 Y HA 0.592 5.143 4.550 0.001 0.000 0.340 156 Y C 0.021 175.848 175.900 -0.121 0.000 1.038 156 Y CA -0.587 57.474 58.100 -0.066 0.000 1.100 156 Y CB 2.188 40.608 38.460 -0.065 0.000 1.281 156 Y HN 0.583 nan 8.280 nan 0.000 0.488 157 C N 2.873 122.152 119.300 -0.035 0.000 2.397 157 C HA 0.560 5.020 4.460 0.001 0.000 0.325 157 C C -1.377 173.474 174.990 -0.232 0.000 1.201 157 C CA -0.899 57.861 59.018 -0.430 0.000 1.377 157 C CB -1.035 26.171 27.740 -0.891 0.000 2.038 157 C HN 0.680 nan 8.230 nan 0.000 0.457 158 F N 6.756 126.466 119.950 -0.400 0.000 2.313 158 F HA 0.475 5.002 4.527 0.001 0.000 0.369 158 F C 0.933 176.556 175.800 -0.296 0.000 1.109 158 F CA -0.237 57.600 58.000 -0.273 0.000 1.132 158 F CB 0.943 39.807 39.000 -0.227 0.000 1.291 158 F HN 0.760 nan 8.300 nan 0.000 0.496 159 T N 0.706 114.907 114.554 -0.590 0.000 2.813 159 T HA 0.133 4.484 4.350 0.001 0.000 0.297 159 T C 1.516 175.874 174.700 -0.569 0.000 1.036 159 T CA 0.092 61.891 62.100 -0.503 0.000 1.044 159 T CB 1.013 69.673 68.868 -0.346 0.000 0.993 159 T HN 0.675 nan 8.240 nan 0.000 0.535 160 T N -1.401 112.953 114.554 -0.333 0.000 2.929 160 T HA -0.130 4.221 4.350 0.001 0.000 0.271 160 T C 1.136 175.702 174.700 -0.224 0.000 1.085 160 T CA 1.181 63.139 62.100 -0.237 0.000 1.125 160 T CB -0.534 68.257 68.868 -0.127 0.000 0.874 160 T HN 0.842 nan 8.240 nan 0.000 0.494 161 D N 0.999 121.259 120.400 -0.233 0.000 2.370 161 D HA 0.223 4.864 4.640 0.001 0.000 0.230 161 D C 1.408 177.584 176.300 -0.208 0.000 1.143 161 D CA 0.284 54.183 54.000 -0.168 0.000 0.834 161 D CB -0.687 40.044 40.800 -0.116 0.000 0.944 161 D HN 0.583 nan 8.370 nan 0.000 0.504 162 G N 0.710 109.274 108.800 -0.394 0.000 2.147 162 G HA2 -0.299 3.661 3.960 0.001 0.000 0.244 162 G HA3 -0.299 3.661 3.960 0.001 0.000 0.244 162 G C -0.085 174.656 174.900 -0.265 0.000 1.005 162 G CA -0.079 44.772 45.100 -0.414 0.000 0.713 162 G HN 0.479 nan 8.290 nan 0.000 0.515 163 Q N -0.909 118.706 119.800 -0.309 0.000 2.257 163 Q HA 0.638 4.979 4.340 0.001 0.000 0.255 163 Q C 0.053 176.036 176.000 -0.028 0.000 0.920 163 Q CA -0.653 55.083 55.803 -0.113 0.000 0.927 163 Q CB 1.442 30.116 28.738 -0.108 0.000 1.229 163 Q HN 0.271 nan 8.270 nan 0.000 0.433 164 M N 4.424 124.095 119.600 0.117 0.000 2.080 164 M HA 0.382 4.863 4.480 0.001 0.000 0.350 164 M C -1.712 174.662 176.300 0.123 0.000 1.143 164 M CA 0.034 55.436 55.300 0.170 0.000 1.064 164 M CB 0.218 32.886 32.600 0.114 0.000 1.429 164 M HN 0.492 nan 8.290 nan 0.000 0.418 165 I N 3.491 124.127 120.570 0.110 0.000 2.378 165 I HA 0.331 4.501 4.170 0.001 0.000 0.291 165 I C -0.163 176.034 176.117 0.133 0.000 0.992 165 I CA -0.758 60.597 61.300 0.091 0.000 1.154 165 I CB 1.846 39.839 38.000 -0.011 0.000 1.315 165 I HN 0.575 nan 8.210 nan 0.000 0.448 166 Q N 4.776 124.622 119.800 0.075 0.000 2.296 166 Q HA 0.162 4.502 4.340 0.001 0.000 0.263 166 Q C 0.692 176.609 176.000 -0.139 0.000 1.026 166 Q CA -0.330 55.351 55.803 -0.202 0.000 0.912 166 Q CB 1.325 29.895 28.738 -0.279 0.000 1.198 166 Q HN 0.767 nan 8.270 nan 0.000 0.407 167 V N 0.256 120.082 119.914 -0.147 0.000 3.174 167 V HA 0.288 4.409 4.120 0.001 0.000 0.254 167 V C 0.236 176.268 176.094 -0.104 0.000 1.120 167 V CA 0.609 62.854 62.300 -0.091 0.000 1.114 167 V CB 0.356 32.158 31.823 -0.035 0.000 0.756 167 V HN 0.695 nan 8.190 nan 0.000 0.467 168 D N -2.298 118.032 120.400 -0.117 0.000 2.710 168 D HA 0.567 5.207 4.640 0.001 0.000 0.276 168 D C -0.789 175.509 176.300 -0.003 0.000 1.267 168 D CA 0.422 54.407 54.000 -0.025 0.000 0.772 168 D CB 2.053 42.905 40.800 0.087 0.000 1.299 168 D HN 0.162 nan 8.370 nan 0.000 0.421 169 T N -0.675 113.897 114.554 0.030 0.000 2.626 169 T HA 0.643 4.993 4.350 0.001 0.000 0.299 169 T C -1.017 173.649 174.700 -0.055 0.000 1.181 169 T CA 0.952 63.076 62.100 0.040 0.000 1.053 169 T CB 0.496 69.348 68.868 -0.026 0.000 1.566 169 T HN 1.397 nan 8.240 nan 0.000 0.486 170 A N 0.053 122.841 122.820 -0.054 0.000 3.061 170 A HA -0.051 4.269 4.320 0.001 0.000 0.244 170 A C -0.265 177.140 177.584 -0.298 0.000 1.357 170 A CA 0.727 52.667 52.037 -0.161 0.000 0.889 170 A CB -2.739 16.126 19.000 -0.226 0.000 1.092 170 A HN 0.572 nan 8.150 nan 0.000 0.694 171 F N -0.278 119.575 119.950 -0.161 0.000 2.397 171 F HA 0.528 5.056 4.527 0.001 0.000 0.331 171 F C 1.021 176.730 175.800 -0.153 0.000 1.090 171 F CA 0.060 57.958 58.000 -0.170 0.000 1.065 171 F CB 1.331 40.230 39.000 -0.169 0.000 1.184 171 F HN 0.328 nan 8.300 nan 0.000 0.499 172 Q N 3.744 123.616 119.800 0.121 0.000 2.571 172 Q HA 0.229 4.569 4.340 0.001 0.000 0.222 172 Q C -1.094 175.014 176.000 0.180 0.000 1.167 172 Q CA -0.497 55.344 55.803 0.064 0.000 0.966 172 Q CB -0.205 28.577 28.738 0.073 0.000 1.274 172 Q HN 0.671 nan 8.270 nan 0.000 0.552 173 F N 3.042 122.937 119.950 -0.092 0.000 2.659 173 F HA -0.163 4.364 4.527 0.001 0.000 0.368 173 F C -2.319 173.458 175.800 -0.038 0.000 1.083 173 F CA -0.356 57.590 58.000 -0.089 0.000 1.195 173 F CB -0.262 38.683 39.000 -0.093 0.000 1.616 173 F HN 0.435 nan 8.300 nan 0.000 0.801 174 P HA 0.098 nan 4.420 nan 0.000 0.271 174 P C -0.234 177.007 177.300 -0.098 0.000 1.220 174 P CA 0.219 63.226 63.100 -0.154 0.000 0.768 174 P CB 1.537 32.987 31.700 -0.417 0.000 0.848 175 N N 2.276 120.994 118.700 0.030 0.000 3.039 175 N HA 0.141 4.882 4.740 0.001 0.000 0.188 175 N C 0.679 176.215 175.510 0.042 0.000 1.310 175 N CA 0.253 53.362 53.050 0.098 0.000 1.111 175 N CB -0.250 38.376 38.487 0.231 0.000 1.311 175 N HN 0.416 nan 8.380 nan 0.000 0.490 176 G N 0.984 109.819 108.800 0.059 0.000 2.594 176 G HA2 0.455 4.415 3.960 0.001 0.000 0.243 176 G HA3 0.455 4.415 3.960 0.001 0.000 0.243 176 G C -0.496 174.396 174.900 -0.014 0.000 1.229 176 G CA -0.079 45.043 45.100 0.036 0.000 0.843 176 G HN 0.460 nan 8.290 nan 0.000 0.578 177 I N -0.175 120.384 120.570 -0.018 0.000 2.842 177 I HA 0.657 4.828 4.170 0.001 0.000 0.297 177 I C -0.740 175.353 176.117 -0.040 0.000 1.380 177 I CA -0.771 60.498 61.300 -0.051 0.000 1.018 177 I CB 2.017 39.996 38.000 -0.034 0.000 1.311 177 I HN 0.868 nan 8.210 nan 0.000 0.439 178 A N 5.492 128.261 122.820 -0.085 0.000 2.606 178 A HA 0.809 5.129 4.320 0.001 0.000 0.293 178 A C -2.032 175.535 177.584 -0.028 0.000 1.082 178 A CA -0.531 51.494 52.037 -0.019 0.000 0.685 178 A CB 1.974 20.900 19.000 -0.123 0.000 1.284 178 A HN 0.409 nan 8.150 nan 0.000 0.408 179 V N 1.500 121.440 119.914 0.045 0.000 2.409 179 V HA 0.525 4.646 4.120 0.001 0.000 0.291 179 V C 0.268 176.212 176.094 -0.251 0.000 1.020 179 V CA -0.576 61.599 62.300 -0.208 0.000 0.848 179 V CB 1.483 33.095 31.823 -0.352 0.000 0.990 179 V HN 0.894 nan 8.190 nan 0.000 0.430 180 R N 4.089 124.380 120.500 -0.349 0.000 2.254 180 R HA 0.406 4.746 4.340 0.001 0.000 0.318 180 R C -0.754 175.274 176.300 -0.453 0.000 1.031 180 R CA -0.431 55.367 56.100 -0.504 0.000 0.905 180 R CB 0.516 30.651 30.300 -0.275 0.000 1.050 180 R HN 0.788 nan 8.270 nan 0.000 0.456 181 H N 4.029 122.934 119.070 -0.275 0.000 2.573 181 H HA 0.270 4.826 4.556 0.001 0.000 0.351 181 H C 0.326 175.595 175.328 -0.098 0.000 1.163 181 H CA -0.769 55.188 56.048 -0.152 0.000 1.205 181 H CB 1.648 31.277 29.762 -0.221 0.000 1.605 181 H HN 0.368 nan 8.280 nan 0.000 0.525 182 M N 1.183 120.829 119.600 0.076 0.000 2.163 182 M HA 0.003 4.483 4.480 0.001 0.000 0.305 182 M C 1.202 177.523 176.300 0.036 0.000 1.166 182 M CA -0.130 55.153 55.300 -0.029 0.000 1.132 182 M CB 0.052 32.626 32.600 -0.042 0.000 1.413 182 M HN 0.566 nan 8.290 nan 0.000 0.478 183 N N 1.170 119.869 118.700 -0.001 0.000 2.289 183 N HA -0.178 4.562 4.740 0.001 0.000 0.184 183 N C 0.627 176.166 175.510 0.048 0.000 1.016 183 N CA 1.304 54.368 53.050 0.025 0.000 0.872 183 N CB -0.232 38.258 38.487 0.004 0.000 0.973 183 N HN 0.612 nan 8.380 nan 0.000 0.433 184 D N -1.551 118.878 120.400 0.047 0.000 2.363 184 D HA 0.125 4.765 4.640 0.001 0.000 0.226 184 D C 1.226 177.579 176.300 0.089 0.000 1.020 184 D CA 0.628 54.661 54.000 0.055 0.000 0.892 184 D CB -0.325 40.500 40.800 0.042 0.000 0.900 184 D HN 0.181 nan 8.370 nan 0.000 0.531 185 G N 0.170 109.058 108.800 0.146 0.000 2.175 185 G HA2 -0.332 3.628 3.960 0.001 0.000 0.244 185 G HA3 -0.332 3.628 3.960 0.001 0.000 0.244 185 G C 0.262 175.359 174.900 0.328 0.000 0.982 185 G CA -0.059 45.194 45.100 0.254 0.000 0.641 185 G HN 0.605 nan 8.290 nan 0.000 0.527 186 R N 1.154 121.796 120.500 0.236 0.000 2.390 186 R HA 0.477 4.818 4.340 0.001 0.000 0.291 186 R C -2.423 174.026 176.300 0.248 0.000 1.070 186 R CA -1.667 54.568 56.100 0.225 0.000 1.014 186 R CB 0.644 31.026 30.300 0.137 0.000 1.007 186 R HN 0.041 nan 8.270 nan 0.000 0.466 187 P HA -0.036 nan 4.420 nan 0.000 0.267 187 P C -1.283 176.018 177.300 0.002 0.000 1.205 187 P CA 0.435 63.510 63.100 -0.043 0.000 0.765 187 P CB 0.354 32.047 31.700 -0.011 0.000 0.828 188 Y N 3.139 123.297 120.300 -0.237 0.000 2.678 188 Y HA 0.266 4.816 4.550 0.000 0.000 0.274 188 Y C 0.404 176.198 175.900 -0.177 0.000 1.114 188 Y CA 0.423 58.430 58.100 -0.155 0.000 1.274 188 Y CB 0.974 39.363 38.460 -0.118 0.000 1.438 188 Y HN 0.273 nan 8.280 nan 0.000 0.493 189 Q N 1.146 120.717 119.800 -0.381 0.000 2.389 189 Q HA 0.391 4.731 4.340 0.001 0.000 0.277 189 Q C -2.191 173.562 176.000 -0.412 0.000 1.082 189 Q CA -1.138 54.390 55.803 -0.459 0.000 0.810 189 Q CB 3.136 31.606 28.738 -0.446 0.000 1.374 189 Q HN 0.249 nan 8.270 nan 0.000 0.422 190 L N 2.908 123.892 121.223 -0.398 0.000 2.296 190 L HA 0.491 4.831 4.340 0.001 0.000 0.286 190 L C -1.446 175.263 176.870 -0.267 0.000 1.023 190 L CA -0.366 54.223 54.840 -0.419 0.000 0.812 190 L CB 1.047 42.772 42.059 -0.557 0.000 1.223 190 L HN 0.496 nan 8.230 nan 0.000 0.421 191 I N 6.449 126.841 120.570 -0.297 0.000 2.378 191 I HA 0.434 4.604 4.170 0.001 0.000 0.291 191 I C -0.510 175.490 176.117 -0.196 0.000 0.992 191 I CA -0.584 60.506 61.300 -0.349 0.000 1.154 191 I CB 1.615 39.253 38.000 -0.603 0.000 1.315 191 I HN 0.252 nan 8.210 nan 0.000 0.448 192 V N 5.178 125.046 119.914 -0.076 0.000 2.540 192 V HA 0.649 4.769 4.120 0.001 0.000 0.302 192 V C 0.341 176.464 176.094 0.049 0.000 1.035 192 V CA -0.809 61.464 62.300 -0.046 0.000 0.873 192 V CB 1.865 33.626 31.823 -0.103 0.000 0.992 192 V HN 0.857 nan 8.190 nan 0.000 0.428 193 A N 3.407 126.238 122.820 0.019 0.000 2.301 193 A HA 0.638 4.959 4.320 0.001 0.000 0.298 193 A C -0.011 177.669 177.584 0.160 0.000 1.185 193 A CA -0.334 51.759 52.037 0.093 0.000 0.830 193 A CB 0.420 19.461 19.000 0.068 0.000 1.112 193 A HN 0.890 nan 8.150 nan 0.000 0.508 194 E N 2.783 123.149 120.200 0.277 0.000 2.121 194 E HA 0.266 4.617 4.350 0.001 0.000 0.255 194 E C 0.438 177.181 176.600 0.238 0.000 0.906 194 E CA -0.330 56.272 56.400 0.336 0.000 0.745 194 E CB 0.476 30.536 29.700 0.600 0.000 1.155 194 E HN 0.741 nan 8.360 nan 0.000 0.424 195 T N 4.599 119.271 114.554 0.197 0.000 2.505 195 T HA -0.147 4.204 4.350 0.001 0.000 0.259 195 T C -0.967 173.762 174.700 0.049 0.000 1.158 195 T CA 1.743 63.901 62.100 0.097 0.000 1.190 195 T CB -0.929 67.928 68.868 -0.019 0.000 0.864 195 T HN 0.542 nan 8.240 nan 0.000 0.413 196 P HA -0.095 nan 4.420 nan 0.000 0.219 196 P C 1.490 178.809 177.300 0.031 0.000 1.146 196 P CA 1.654 64.752 63.100 -0.004 0.000 0.808 196 P CB -0.526 31.164 31.700 -0.017 0.000 0.779 197 T N -4.201 110.407 114.554 0.090 0.000 3.148 197 T HA 0.077 4.428 4.350 0.001 0.000 0.253 197 T C 0.847 175.593 174.700 0.077 0.000 1.134 197 T CA -0.062 62.098 62.100 0.100 0.000 1.051 197 T CB -0.717 68.258 68.868 0.180 0.000 0.959 197 T HN -0.055 nan 8.240 nan 0.000 0.525 198 K N 0.601 121.043 120.400 0.069 0.000 3.071 198 K HA -0.128 4.192 4.320 0.001 0.000 0.265 198 K C -0.556 176.079 176.600 0.058 0.000 1.060 198 K CA 0.862 57.189 56.287 0.067 0.000 0.767 198 K CB -1.934 30.594 32.500 0.047 0.000 1.241 198 K HN 0.615 nan 8.250 nan 0.000 0.486 199 K N 0.128 120.544 120.400 0.027 0.000 2.385 199 K HA 0.638 4.958 4.320 0.001 0.000 0.248 199 K C 0.000 176.518 176.600 -0.136 0.000 0.955 199 K CA -0.900 55.293 56.287 -0.157 0.000 0.816 199 K CB 1.805 34.087 32.500 -0.363 0.000 1.250 199 K HN -0.050 nan 8.250 nan 0.000 0.434 200 L N 1.908 122.968 121.223 -0.273 0.000 2.356 200 L HA 0.505 4.846 4.340 0.001 0.000 0.277 200 L C -1.286 175.470 176.870 -0.190 0.000 0.996 200 L CA -0.794 53.977 54.840 -0.114 0.000 0.822 200 L CB 1.021 43.039 42.059 -0.068 0.000 1.256 200 L HN 0.526 nan 8.230 nan 0.000 0.413 201 W N 1.490 122.792 121.300 0.003 0.000 2.639 201 W HA 0.647 5.307 4.660 0.000 0.000 0.347 201 W C 0.102 176.550 176.519 -0.119 0.000 1.067 201 W CA -0.397 56.937 57.345 -0.019 0.000 1.218 201 W CB 2.050 31.544 29.460 0.057 0.000 1.393 201 W HN 0.442 nan 8.180 nan 0.000 0.557 202 S N 0.662 116.405 115.700 0.072 0.000 2.570 202 S HA 0.792 5.263 4.470 0.001 0.000 0.286 202 S C -1.657 172.826 174.600 -0.195 0.000 1.099 202 S CA -0.811 57.333 58.200 -0.093 0.000 0.913 202 S CB 1.647 64.758 63.200 -0.148 0.000 1.085 202 S HN 0.383 nan 8.310 nan 0.000 0.480 203 Y N -0.252 119.967 120.300 -0.135 0.000 2.553 203 Y HA 0.485 5.035 4.550 0.001 0.000 0.347 203 Y C -0.596 175.156 175.900 -0.247 0.000 1.019 203 Y CA -0.949 57.067 58.100 -0.139 0.000 1.032 203 Y CB 1.552 39.923 38.460 -0.148 0.000 1.284 203 Y HN 0.616 nan 8.280 nan 0.000 0.466 204 D N 2.339 122.712 120.400 -0.044 0.000 2.225 204 D HA 0.346 4.987 4.640 0.001 0.000 0.248 204 D C -0.389 175.822 176.300 -0.148 0.000 1.096 204 D CA -0.016 53.869 54.000 -0.192 0.000 0.863 204 D CB 1.614 42.327 40.800 -0.146 0.000 1.156 204 D HN 0.380 nan 8.370 nan 0.000 0.450 205 I N 2.800 123.240 120.570 -0.217 0.000 2.325 205 I HA 0.052 4.222 4.170 0.001 0.000 0.291 205 I C 1.415 177.505 176.117 -0.045 0.000 1.019 205 I CA -0.321 60.881 61.300 -0.163 0.000 1.302 205 I CB 0.942 38.796 38.000 -0.243 0.000 1.401 205 I HN 0.014 nan 8.210 nan 0.000 0.485 206 K N 4.421 124.827 120.400 0.010 0.000 2.355 206 K HA 0.409 4.729 4.320 0.001 0.000 0.198 206 K C 0.474 177.110 176.600 0.059 0.000 1.039 206 K CA -0.029 56.279 56.287 0.035 0.000 1.075 206 K CB 1.213 33.733 32.500 0.033 0.000 0.870 206 K HN 0.888 nan 8.250 nan 0.000 0.540 207 G N 1.202 110.057 108.800 0.092 0.000 2.315 207 G HA2 0.146 4.107 3.960 0.001 0.000 0.294 207 G HA3 0.146 4.107 3.960 0.001 0.000 0.294 207 G C -3.208 171.785 174.900 0.156 0.000 1.300 207 G CA -1.007 44.154 45.100 0.102 0.000 0.843 207 G HN -0.292 nan 8.290 nan 0.000 0.527 208 P HA 0.382 nan 4.420 nan 0.000 0.263 208 P C 0.693 177.986 177.300 -0.011 0.000 1.195 208 P CA 1.717 64.832 63.100 0.024 0.000 0.762 208 P CB 1.169 32.837 31.700 -0.055 0.000 0.799 209 A N 2.826 125.582 122.820 -0.106 0.000 2.816 209 A HA -0.273 4.048 4.320 0.001 0.000 0.270 209 A C 0.085 177.727 177.584 0.097 0.000 1.413 209 A CA 1.216 53.195 52.037 -0.096 0.000 0.866 209 A CB -2.347 16.559 19.000 -0.157 0.000 1.032 209 A HN 0.597 nan 8.150 nan 0.000 0.642 210 K N 0.248 120.768 120.400 0.201 0.000 2.507 210 K HA 0.650 4.971 4.320 0.001 0.000 0.253 210 K C -0.252 176.411 176.600 0.106 0.000 0.969 210 K CA -0.103 56.255 56.287 0.118 0.000 0.908 210 K CB 1.166 33.712 32.500 0.076 0.000 1.127 210 K HN 0.701 nan 8.250 nan 0.000 0.437 211 I N -0.805 119.795 120.570 0.049 0.000 2.608 211 I HA 0.549 4.720 4.170 0.001 0.000 0.295 211 I C -0.722 175.435 176.117 0.067 0.000 1.049 211 I CA -0.795 60.499 61.300 -0.010 0.000 1.063 211 I CB 2.118 39.993 38.000 -0.208 0.000 1.248 211 I HN 0.467 nan 8.210 nan 0.000 0.424 212 E N 2.323 122.592 120.200 0.114 0.000 2.459 212 E HA 0.400 4.751 4.350 0.001 0.000 0.275 212 E C -1.124 175.554 176.600 0.129 0.000 0.987 212 E CA -1.171 55.306 56.400 0.127 0.000 0.828 212 E CB 1.117 30.854 29.700 0.060 0.000 1.428 212 E HN 0.688 nan 8.360 nan 0.000 0.457 213 N N 1.770 120.512 118.700 0.070 0.000 2.671 213 N HA -0.183 4.558 4.740 0.001 0.000 0.261 213 N C -0.770 174.712 175.510 -0.047 0.000 1.053 213 N CA 0.841 53.902 53.050 0.018 0.000 0.732 213 N CB -0.858 37.632 38.487 0.006 0.000 0.887 213 N HN 0.445 nan 8.380 nan 0.000 0.546 214 K N 1.308 121.643 120.400 -0.109 0.000 2.412 214 K HA 0.126 4.446 4.320 0.001 0.000 0.281 214 K C -0.148 176.397 176.600 -0.091 0.000 1.027 214 K CA 0.414 56.480 56.287 -0.368 0.000 0.989 214 K CB 0.548 32.814 32.500 -0.390 0.000 0.935 214 K HN 0.166 nan 8.250 nan 0.000 0.475 215 K N 2.300 122.694 120.400 -0.010 0.000 2.532 215 K HA 0.236 4.557 4.320 0.001 0.000 0.265 215 K C -1.312 175.351 176.600 0.106 0.000 0.948 215 K CA -1.034 55.310 56.287 0.096 0.000 0.842 215 K CB 2.147 34.669 32.500 0.036 0.000 1.392 215 K HN 0.197 nan 8.250 nan 0.000 0.436 216 V N 2.341 122.188 119.914 -0.112 0.000 2.421 216 V HA -0.019 4.102 4.120 0.001 0.000 0.271 216 V C 0.290 176.236 176.094 -0.247 0.000 1.031 216 V CA 0.264 62.275 62.300 -0.482 0.000 1.032 216 V CB 0.117 31.606 31.823 -0.556 0.000 1.009 216 V HN 0.821 nan 8.190 nan 0.000 0.477 217 W N 5.025 126.081 121.300 -0.406 0.000 2.525 217 W HA 0.421 5.081 4.660 0.001 0.000 0.288 217 W C 1.024 177.326 176.519 -0.360 0.000 1.200 217 W CA 0.874 58.042 57.345 -0.295 0.000 1.349 217 W CB 0.319 29.643 29.460 -0.226 0.000 1.102 217 W HN 0.627 nan 8.180 nan 0.000 0.558 218 G N -0.819 107.771 108.800 -0.350 0.000 2.692 218 G HA2 0.394 4.354 3.960 0.001 0.000 0.291 218 G HA3 0.394 4.354 3.960 0.001 0.000 0.291 218 G C -2.108 172.485 174.900 -0.511 0.000 1.423 218 G CA -0.759 44.045 45.100 -0.494 0.000 0.843 218 G HN 0.019 nan 8.290 nan 0.000 0.486 219 H N 0.766 119.876 119.070 0.067 0.000 2.505 219 H HA 0.346 4.903 4.556 0.001 0.000 0.338 219 H C -0.380 175.080 175.328 0.220 0.000 1.057 219 H CA -0.491 55.601 56.048 0.073 0.000 1.202 219 H CB 2.080 31.854 29.762 0.019 0.000 1.466 219 H HN 0.165 nan 8.280 nan 0.000 0.499 220 I N 5.239 125.969 120.570 0.268 0.000 2.371 220 I HA 0.170 4.341 4.170 0.001 0.000 0.290 220 I C -1.968 174.257 176.117 0.180 0.000 1.028 220 I CA -2.377 59.081 61.300 0.263 0.000 1.345 220 I CB 0.710 38.841 38.000 0.220 0.000 1.407 220 I HN 0.253 nan 8.210 nan 0.000 0.501 221 P HA 0.400 nan 4.420 nan 0.000 0.272 221 P C 0.015 177.411 177.300 0.161 0.000 1.230 221 P CA 0.241 63.392 63.100 0.085 0.000 0.788 221 P CB 0.661 32.360 31.700 -0.002 0.000 0.949 222 G N 0.401 109.275 108.800 0.124 0.000 2.629 222 G HA2 0.019 3.980 3.960 0.001 0.000 0.686 222 G HA3 0.019 3.980 3.960 0.001 0.000 0.686 222 G C 0.246 175.200 174.900 0.090 0.000 1.232 222 G CA -0.096 45.140 45.100 0.228 0.000 0.803 222 G HN 0.674 nan 8.290 nan 0.000 0.638 223 T N -2.016 112.597 114.554 0.099 0.000 3.040 223 T HA 0.320 4.671 4.350 0.001 0.000 0.266 223 T C 1.028 175.710 174.700 -0.030 0.000 1.005 223 T CA 0.895 62.991 62.100 -0.006 0.000 0.906 223 T CB -0.238 68.642 68.868 0.020 0.000 1.082 223 T HN 1.495 nan 8.240 nan 0.000 0.531 224 H N 1.155 120.249 119.070 0.040 0.000 2.822 224 H HA 0.307 4.864 4.556 0.001 0.000 0.373 224 H C -0.493 174.886 175.328 0.086 0.000 1.223 224 H CA -0.116 55.965 56.048 0.055 0.000 1.436 224 H CB 0.426 30.220 29.762 0.052 0.000 1.439 224 H HN 0.104 nan 8.280 nan 0.000 0.618 225 E N 0.624 120.910 120.200 0.143 0.000 2.259 225 E HA 0.379 4.729 4.350 0.001 0.000 0.281 225 E C 0.853 177.624 176.600 0.284 0.000 1.037 225 E CA 0.619 57.093 56.400 0.123 0.000 0.854 225 E CB 1.173 30.971 29.700 0.164 0.000 1.051 225 E HN 0.906 nan 8.360 nan 0.000 0.409 226 G N 1.347 110.230 108.800 0.138 0.000 2.295 226 G HA2 0.323 4.284 3.960 0.001 0.000 0.195 226 G HA3 0.323 4.284 3.960 0.001 0.000 0.195 226 G C -0.011 174.959 174.900 0.116 0.000 1.269 226 G CA 0.087 45.339 45.100 0.255 0.000 1.170 226 G HN 0.963 nan 8.290 nan 0.000 0.511 227 G N -1.575 107.401 108.800 0.294 0.000 2.332 227 G HA2 0.617 4.577 3.960 0.001 0.000 0.265 227 G HA3 0.617 4.577 3.960 0.001 0.000 0.265 227 G C 0.128 175.179 174.900 0.252 0.000 1.329 227 G CA 1.045 46.285 45.100 0.233 0.000 0.949 227 G HN 2.426 nan 8.290 nan 0.000 0.476 228 A N -0.035 122.902 122.820 0.196 0.000 2.548 228 A HA 0.501 4.821 4.320 0.001 0.000 0.247 228 A C 0.695 178.371 177.584 0.153 0.000 1.067 228 A CA 1.569 53.716 52.037 0.183 0.000 0.757 228 A CB 0.321 19.412 19.000 0.152 0.000 0.996 228 A HN 0.781 nan 8.150 nan 0.000 0.504 229 D N 1.882 122.380 120.400 0.163 0.000 3.059 229 D HA 0.320 4.961 4.640 0.001 0.000 0.231 229 D C 1.023 177.399 176.300 0.126 0.000 1.331 229 D CA 0.921 55.004 54.000 0.137 0.000 1.288 229 D CB 0.058 40.951 40.800 0.155 0.000 0.922 229 D HN 0.652 nan 8.370 nan 0.000 0.197 230 G N 0.334 109.216 108.800 0.136 0.000 2.476 230 G HA2 0.584 4.544 3.960 0.001 0.000 0.286 230 G HA3 0.584 4.544 3.960 0.001 0.000 0.286 230 G C 0.002 174.968 174.900 0.110 0.000 1.177 230 G CA -0.241 44.935 45.100 0.126 0.000 0.870 230 G HN 0.458 nan 8.290 nan 0.000 0.528 231 M N -0.182 119.469 119.600 0.084 0.000 2.644 231 M HA 0.732 5.213 4.480 0.001 0.000 0.273 231 M C -2.139 174.183 176.300 0.037 0.000 1.253 231 M CA -1.019 54.300 55.300 0.031 0.000 0.852 231 M CB 2.906 35.465 32.600 -0.068 0.000 1.708 231 M HN 0.331 nan 8.290 nan 0.000 0.471 232 D N 0.361 120.757 120.400 -0.008 0.000 2.685 232 D HA 0.499 5.139 4.640 0.001 0.000 0.236 232 D C -1.990 174.319 176.300 0.015 0.000 1.233 232 D CA -0.203 53.839 54.000 0.070 0.000 0.760 232 D CB 2.307 43.266 40.800 0.265 0.000 1.410 232 D HN 0.508 nan 8.370 nan 0.000 0.439 233 F N 1.295 121.338 119.950 0.154 0.000 2.399 233 F HA 0.245 4.773 4.527 0.001 0.000 0.328 233 F C 1.110 176.936 175.800 0.044 0.000 1.084 233 F CA -0.425 57.651 58.000 0.128 0.000 1.053 233 F CB 0.949 40.003 39.000 0.090 0.000 1.209 233 F HN 0.152 nan 8.300 nan 0.000 0.502 234 D N -0.186 120.398 120.400 0.307 0.000 2.478 234 D HA 0.138 4.778 4.640 0.001 0.000 0.263 234 D C 0.718 177.070 176.300 0.086 0.000 1.153 234 D CA -0.567 53.471 54.000 0.064 0.000 1.038 234 D CB 0.157 41.217 40.800 0.434 0.000 1.120 234 D HN 0.714 nan 8.370 nan 0.000 0.564 235 E N -0.925 119.280 120.200 0.008 0.000 2.331 235 E HA -0.222 4.128 4.350 0.001 0.000 0.199 235 E C 0.048 176.690 176.600 0.070 0.000 1.008 235 E CA 1.047 57.463 56.400 0.026 0.000 0.843 235 E CB -0.279 29.421 29.700 -0.000 0.000 0.761 235 E HN 0.304 nan 8.360 nan 0.000 0.507 236 D N 0.586 121.062 120.400 0.126 0.000 2.342 236 D HA 0.063 4.703 4.640 0.001 0.000 0.221 236 D C -0.257 176.135 176.300 0.154 0.000 1.101 236 D CA -0.035 54.039 54.000 0.123 0.000 0.837 236 D CB 0.155 41.035 40.800 0.133 0.000 0.938 236 D HN 0.107 nan 8.370 nan 0.000 0.508 237 N N 0.514 119.318 118.700 0.174 0.000 2.818 237 N HA -0.194 4.546 4.740 0.001 0.000 0.250 237 N C -0.718 175.088 175.510 0.493 0.000 1.108 237 N CA 0.390 53.551 53.050 0.184 0.000 0.745 237 N CB -1.993 36.491 38.487 -0.005 0.000 1.104 237 N HN 0.401 nan 8.380 nan 0.000 0.557 238 N N 0.478 119.477 118.700 0.498 0.000 2.514 238 N HA 0.379 5.119 4.740 0.001 0.000 0.277 238 N C -0.156 175.672 175.510 0.529 0.000 1.126 238 N CA -0.460 52.894 53.050 0.507 0.000 0.978 238 N CB 1.023 39.792 38.487 0.471 0.000 1.106 238 N HN 0.119 nan 8.380 nan 0.000 0.461 239 L N 3.461 124.941 121.223 0.428 0.000 2.272 239 L HA 0.425 4.765 4.340 0.001 0.000 0.289 239 L C -1.471 175.497 176.870 0.165 0.000 1.032 239 L CA -0.479 54.395 54.840 0.057 0.000 0.810 239 L CB 0.634 42.630 42.059 -0.106 0.000 1.205 239 L HN 0.408 nan 8.230 nan 0.000 0.422 240 L N 6.193 127.447 121.223 0.053 0.000 2.275 240 L HA 0.559 4.900 4.340 0.001 0.000 0.288 240 L C -0.566 176.351 176.870 0.078 0.000 1.046 240 L CA -0.083 54.783 54.840 0.043 0.000 0.805 240 L CB 1.669 43.683 42.059 -0.076 0.000 1.193 240 L HN 0.318 nan 8.230 nan 0.000 0.426 241 V N 2.804 122.807 119.914 0.149 0.000 2.483 241 V HA 0.633 4.754 4.120 0.001 0.000 0.297 241 V C 0.218 176.410 176.094 0.163 0.000 1.027 241 V CA -1.072 61.327 62.300 0.166 0.000 0.855 241 V CB 1.636 33.614 31.823 0.258 0.000 0.995 241 V HN 0.826 nan 8.190 nan 0.000 0.424 242 A N 3.667 126.581 122.820 0.155 0.000 2.451 242 A HA 0.266 4.586 4.320 0.001 0.000 0.266 242 A C 0.412 178.114 177.584 0.197 0.000 1.119 242 A CA 0.075 52.212 52.037 0.167 0.000 0.786 242 A CB -0.396 18.712 19.000 0.180 0.000 1.061 242 A HN 0.939 nan 8.150 nan 0.000 0.503 243 N N 2.898 121.708 118.700 0.183 0.000 2.949 243 N HA 0.143 4.883 4.740 0.001 0.000 0.243 243 N C -0.610 175.041 175.510 0.236 0.000 1.113 243 N CA -0.561 52.624 53.050 0.226 0.000 0.980 243 N CB 0.169 38.764 38.487 0.180 0.000 1.256 243 N HN 0.759 nan 8.380 nan 0.000 0.508 244 W N 3.694 125.053 121.300 0.097 0.000 2.443 244 W HA 0.100 4.761 4.660 0.001 0.000 0.335 244 W C 1.308 177.892 176.519 0.109 0.000 1.382 244 W CA 1.928 59.314 57.345 0.067 0.000 1.305 244 W CB 0.204 29.694 29.460 0.049 0.000 1.283 244 W HN 0.735 nan 8.180 nan 0.000 0.567 245 G N 2.306 110.953 108.800 -0.255 0.000 2.232 245 G HA2 -0.332 3.628 3.960 0.001 0.000 0.226 245 G HA3 -0.332 3.628 3.960 0.001 0.000 0.226 245 G C 0.769 175.421 174.900 -0.415 0.000 0.996 245 G CA 0.324 45.282 45.100 -0.237 0.000 0.626 245 G HN 1.070 nan 8.290 nan 0.000 0.509 246 S N -0.375 115.008 115.700 -0.528 0.000 2.593 246 S HA 0.527 4.997 4.470 0.001 0.000 0.236 246 S C 1.259 175.781 174.600 -0.129 0.000 0.991 246 S CA 1.110 59.013 58.200 -0.495 0.000 0.963 246 S CB 0.395 63.172 63.200 -0.706 0.000 0.865 246 S HN 1.489 nan 8.310 nan 0.000 0.488 247 S N 0.515 116.080 115.700 -0.225 0.000 3.380 247 S HA -0.172 4.298 4.470 0.001 0.000 0.300 247 S C -0.283 173.995 174.600 -0.537 0.000 1.255 247 S CA 1.335 59.309 58.200 -0.377 0.000 0.963 247 S CB -1.856 61.088 63.200 -0.428 0.000 1.106 247 S HN 0.920 nan 8.310 nan 0.000 0.629 248 H N -1.158 117.756 119.070 -0.261 0.000 2.946 248 H HA 0.757 5.314 4.556 0.001 0.000 0.365 248 H C -0.213 175.045 175.328 -0.117 0.000 1.197 248 H CA -0.685 55.237 56.048 -0.210 0.000 1.131 248 H CB 0.841 30.506 29.762 -0.161 0.000 1.849 248 H HN 0.196 nan 8.280 nan 0.000 0.555 249 I N 2.184 122.778 120.570 0.039 0.000 2.389 249 I HA 0.193 4.363 4.170 0.001 0.000 0.288 249 I C -0.453 175.689 176.117 0.043 0.000 0.999 249 I CA -0.787 60.541 61.300 0.047 0.000 1.129 249 I CB 1.251 39.263 38.000 0.020 0.000 1.288 249 I HN 0.408 nan 8.210 nan 0.000 0.444 250 E N 5.890 126.130 120.200 0.066 0.000 2.313 250 E HA 0.417 4.767 4.350 0.001 0.000 0.272 250 E C -0.760 175.841 176.600 0.001 0.000 1.038 250 E CA -0.556 55.837 56.400 -0.011 0.000 0.863 250 E CB 2.308 32.005 29.700 -0.005 0.000 1.060 250 E HN 0.181 nan 8.360 nan 0.000 0.402 251 V N 3.406 123.258 119.914 -0.104 0.000 2.407 251 V HA 0.348 4.468 4.120 0.001 0.000 0.291 251 V C -0.655 175.401 176.094 -0.063 0.000 1.018 251 V CA -0.660 61.656 62.300 0.025 0.000 0.842 251 V CB 0.316 32.210 31.823 0.118 0.000 0.996 251 V HN 0.449 nan 8.190 nan 0.000 0.426 252 F N 1.978 122.028 119.950 0.166 0.000 2.470 252 F HA 0.774 5.301 4.527 0.001 0.000 0.329 252 F C 1.111 177.044 175.800 0.222 0.000 1.072 252 F CA -0.319 57.777 58.000 0.160 0.000 0.989 252 F CB 1.598 40.722 39.000 0.206 0.000 1.193 252 F HN 0.582 nan 8.300 nan 0.000 0.481 253 G N 1.406 110.404 108.800 0.330 0.000 2.562 253 G HA2 0.327 4.287 3.960 0.001 0.000 0.275 253 G HA3 0.327 4.287 3.960 0.001 0.000 0.275 253 G C -2.062 173.061 174.900 0.371 0.000 1.196 253 G CA -1.293 43.977 45.100 0.284 0.000 0.908 253 G HN 0.430 nan 8.290 nan 0.000 0.524 254 P HA -0.093 nan 4.420 nan 0.000 0.217 254 P C 0.893 178.459 177.300 0.442 0.000 1.148 254 P CA 1.185 64.525 63.100 0.400 0.000 0.834 254 P CB 0.264 32.106 31.700 0.237 0.000 0.783 255 D N -1.685 118.848 120.400 0.222 0.000 2.339 255 D HA 0.142 4.782 4.640 0.001 0.000 0.217 255 D C 1.464 177.539 176.300 -0.373 0.000 1.050 255 D CA 0.902 54.946 54.000 0.074 0.000 0.856 255 D CB 0.019 40.837 40.800 0.030 0.000 0.922 255 D HN 0.105 nan 8.370 nan 0.000 0.518 256 G N 0.651 109.056 108.800 -0.658 0.000 2.552 256 G HA2 -0.028 3.933 3.960 0.001 0.000 0.265 256 G HA3 -0.028 3.933 3.960 0.001 0.000 0.265 256 G C 0.707 175.254 174.900 -0.588 0.000 1.234 256 G CA 0.013 44.178 45.100 -1.557 0.000 0.944 256 G HN 0.908 nan 8.290 nan 0.000 0.568 257 G N -2.235 106.233 108.800 -0.552 0.000 2.848 257 G HA2 0.135 4.096 3.960 0.001 0.000 0.246 257 G HA3 0.135 4.096 3.960 0.001 0.000 0.246 257 G C 0.023 175.004 174.900 0.135 0.000 1.374 257 G CA 1.036 46.048 45.100 -0.148 0.000 0.982 257 G HN 1.584 nan 8.290 nan 0.000 0.563 258 Q N 1.464 121.332 119.800 0.113 0.000 2.257 258 Q HA 0.567 4.907 4.340 0.001 0.000 0.262 258 Q C -2.477 173.427 176.000 -0.159 0.000 0.997 258 Q CA -1.661 54.187 55.803 0.075 0.000 0.873 258 Q CB 1.385 30.127 28.738 0.006 0.000 1.312 258 Q HN 0.332 nan 8.270 nan 0.000 0.450 259 P HA -0.056 nan 4.420 nan 0.000 0.266 259 P C 0.200 177.309 177.300 -0.318 0.000 1.195 259 P CA 0.354 62.993 63.100 -0.769 0.000 0.768 259 P CB 0.472 31.792 31.700 -0.632 0.000 0.838 260 K N 2.821 123.090 120.400 -0.219 0.000 2.356 260 K HA 0.238 4.558 4.320 0.001 0.000 0.195 260 K C 0.679 177.259 176.600 -0.033 0.000 1.037 260 K CA 0.506 56.752 56.287 -0.068 0.000 1.014 260 K CB 0.427 32.936 32.500 0.014 0.000 0.815 260 K HN 0.365 nan 8.250 nan 0.000 0.507 261 M N 0.323 119.894 119.600 -0.048 0.000 2.732 261 M HA 0.365 4.846 4.480 0.001 0.000 0.272 261 M C -1.883 174.407 176.300 -0.016 0.000 1.203 261 M CA -0.724 54.584 55.300 0.014 0.000 0.841 261 M CB 2.123 34.800 32.600 0.128 0.000 1.685 261 M HN -0.028 nan 8.290 nan 0.000 0.492 262 R N 1.955 122.467 120.500 0.020 0.000 2.744 262 R HA 0.729 5.069 4.340 0.001 0.000 0.279 262 R C -1.525 174.830 176.300 0.091 0.000 0.977 262 R CA -0.815 55.302 56.100 0.028 0.000 0.906 262 R CB 2.318 32.607 30.300 -0.018 0.000 1.197 262 R HN 0.616 nan 8.270 nan 0.000 0.463 263 I N 2.236 122.848 120.570 0.070 0.000 2.382 263 I HA 0.319 4.490 4.170 0.001 0.000 0.285 263 I C -0.070 175.969 176.117 -0.130 0.000 1.007 263 I CA -0.938 60.355 61.300 -0.011 0.000 1.142 263 I CB 1.502 39.445 38.000 -0.095 0.000 1.289 263 I HN 0.253 nan 8.210 nan 0.000 0.453 264 R N 5.367 125.740 120.500 -0.213 0.000 2.347 264 R HA 0.368 4.708 4.340 0.001 0.000 0.304 264 R C -1.240 174.646 176.300 -0.691 0.000 1.072 264 R CA 0.047 55.799 56.100 -0.580 0.000 0.980 264 R CB 0.318 30.364 30.300 -0.423 0.000 0.986 264 R HN 0.655 nan 8.270 nan 0.000 0.448 265 C N 6.763 125.451 119.300 -1.020 0.000 2.397 265 C HA 0.498 4.959 4.460 0.001 0.000 0.343 265 C C -1.490 172.582 174.990 -1.531 0.000 1.188 265 C CA -1.247 56.781 59.018 -1.650 0.000 1.992 265 C CB 2.088 28.657 27.740 -1.951 0.000 2.358 265 C HN 0.761 nan 8.230 nan 0.000 0.518 266 P HA 0.160 nan 4.420 nan 0.000 0.249 266 P C -0.821 176.014 177.300 -0.775 0.000 1.593 266 P CA 0.470 62.957 63.100 -1.021 0.000 0.896 266 P CB -0.423 30.770 31.700 -0.846 0.000 1.581 267 F N -3.638 115.940 119.950 -0.620 0.000 2.703 267 F HA 0.442 4.969 4.527 0.001 0.000 0.308 267 F C 0.988 176.541 175.800 -0.411 0.000 1.126 267 F CA -1.318 56.416 58.000 -0.443 0.000 0.959 267 F CB 0.687 39.436 39.000 -0.417 0.000 1.297 267 F HN -0.294 nan 8.300 nan 0.000 0.441 268 E N 0.534 120.660 120.200 -0.122 0.000 2.299 268 E HA 0.066 4.417 4.350 0.001 0.000 0.193 268 E C -0.115 176.297 176.600 -0.313 0.000 0.998 268 E CA 0.678 56.937 56.400 -0.235 0.000 0.851 268 E CB 0.250 29.812 29.700 -0.230 0.000 0.795 268 E HN 0.632 nan 8.360 nan 0.000 0.492 269 K N 2.240 122.477 120.400 -0.272 0.000 2.800 269 K HA 0.273 4.594 4.320 0.001 0.000 0.185 269 K C -2.580 173.851 176.600 -0.281 0.000 1.082 269 K CA -1.825 54.109 56.287 -0.587 0.000 0.978 269 K CB 1.556 33.488 32.500 -0.947 0.000 1.364 269 K HN 0.096 nan 8.250 nan 0.000 0.592 270 P HA -0.025 nan 4.420 nan 0.000 0.271 270 P C 0.115 177.481 177.300 0.109 0.000 1.216 270 P CA 0.283 63.467 63.100 0.140 0.000 0.771 270 P CB 2.038 33.867 31.700 0.215 0.000 0.864 271 S N 2.763 118.497 115.700 0.057 0.000 2.811 271 S HA 0.126 4.596 4.470 0.001 0.000 0.237 271 S C 0.628 175.311 174.600 0.138 0.000 1.038 271 S CA 0.305 58.545 58.200 0.066 0.000 0.881 271 S CB 0.053 63.083 63.200 -0.283 0.000 0.815 271 S HN 0.517 nan 8.310 nan 0.000 0.582 272 N N -0.334 118.462 118.700 0.159 0.000 2.732 272 N HA 0.600 5.341 4.740 0.001 0.000 0.259 272 N C -1.831 173.823 175.510 0.241 0.000 1.402 272 N CA -0.393 52.773 53.050 0.193 0.000 0.829 272 N CB 1.910 40.507 38.487 0.184 0.000 1.495 272 N HN 0.386 nan 8.380 nan 0.000 0.511 273 L N -1.195 120.188 121.223 0.266 0.000 2.600 273 L HA 0.758 5.098 4.340 0.001 0.000 0.257 273 L C -1.208 175.910 176.870 0.412 0.000 1.048 273 L CA -0.669 54.354 54.840 0.306 0.000 0.869 273 L CB 1.979 44.164 42.059 0.210 0.000 1.482 273 L HN 0.659 nan 8.230 nan 0.000 0.408 274 H N -0.791 118.445 119.070 0.277 0.000 3.112 274 H HA 0.668 5.225 4.556 0.001 0.000 0.347 274 H C -1.888 173.676 175.328 0.394 0.000 1.188 274 H CA -0.444 55.834 56.048 0.384 0.000 1.240 274 H CB 1.364 31.401 29.762 0.458 0.000 1.920 274 H HN 0.571 nan 8.280 nan 0.000 0.535 275 F N 2.307 122.327 119.950 0.118 0.000 2.375 275 F HA 0.295 4.822 4.527 0.001 0.000 0.333 275 F C 0.719 176.631 175.800 0.188 0.000 1.104 275 F CA -0.344 57.749 58.000 0.155 0.000 1.149 275 F CB 0.952 39.974 39.000 0.036 0.000 1.190 275 F HN 0.302 nan 8.300 nan 0.000 0.533 276 K N 4.461 125.018 120.400 0.262 0.000 2.297 276 K HA 0.287 4.607 4.320 0.001 0.000 0.286 276 K C -2.574 173.921 176.600 -0.176 0.000 1.053 276 K CA -1.694 54.371 56.287 -0.370 0.000 0.940 276 K CB 0.690 33.056 32.500 -0.222 0.000 1.019 276 K HN 0.185 nan 8.250 nan 0.000 0.475 277 P HA -0.115 nan 4.420 nan 0.000 0.261 277 P C -0.927 176.336 177.300 -0.061 0.000 1.173 277 P CA 0.666 63.712 63.100 -0.090 0.000 0.760 277 P CB 0.459 32.110 31.700 -0.082 0.000 0.783 278 Q N -1.461 118.327 119.800 -0.020 0.000 2.489 278 Q HA -0.174 4.166 4.340 0.001 0.000 0.259 278 Q C 0.324 176.329 176.000 0.008 0.000 0.934 278 Q CA 1.823 57.620 55.803 -0.011 0.000 1.131 278 Q CB -2.826 25.900 28.738 -0.020 0.000 1.472 278 Q HN 0.737 nan 8.270 nan 0.000 0.560 279 T N -4.400 110.181 114.554 0.045 0.000 2.804 279 T HA 0.640 4.990 4.350 0.001 0.000 0.290 279 T C 0.513 175.317 174.700 0.173 0.000 1.099 279 T CA -0.834 61.311 62.100 0.075 0.000 1.011 279 T CB 1.652 70.553 68.868 0.056 0.000 1.291 279 T HN 0.039 nan 8.240 nan 0.000 0.523 280 K N 0.311 120.803 120.400 0.154 0.000 2.372 280 K HA 0.215 4.535 4.320 0.001 0.000 0.200 280 K C -0.058 176.618 176.600 0.126 0.000 1.022 280 K CA -0.156 56.273 56.287 0.238 0.000 1.125 280 K CB 0.335 32.913 32.500 0.131 0.000 0.855 280 K HN 0.537 nan 8.250 nan 0.000 0.524 281 T N 2.269 116.856 114.554 0.056 0.000 2.761 281 T HA 0.295 4.645 4.350 0.001 0.000 0.296 281 T C 0.174 174.741 174.700 -0.223 0.000 0.934 281 T CA -0.032 61.989 62.100 -0.131 0.000 1.091 281 T CB 0.776 69.619 68.868 -0.042 0.000 0.896 281 T HN 0.054 nan 8.240 nan 0.000 0.515 282 I N 3.603 123.799 120.570 -0.624 0.000 2.378 282 I HA 0.397 4.568 4.170 0.001 0.000 0.291 282 I C -0.669 175.234 176.117 -0.356 0.000 0.992 282 I CA -0.820 60.092 61.300 -0.647 0.000 1.154 282 I CB 1.245 38.554 38.000 -1.152 0.000 1.315 282 I HN 0.474 nan 8.210 nan 0.000 0.448 283 F N 5.630 125.566 119.950 -0.024 0.000 2.408 283 F HA 0.492 5.019 4.527 0.001 0.000 0.344 283 F C 0.107 176.061 175.800 0.257 0.000 1.112 283 F CA -0.613 57.468 58.000 0.134 0.000 1.096 283 F CB 1.584 40.635 39.000 0.084 0.000 1.129 283 F HN 0.000 nan 8.300 nan 0.000 0.486 284 V N 1.961 122.151 119.914 0.461 0.000 2.604 284 V HA 0.525 4.645 4.120 0.001 0.000 0.305 284 V C -0.218 176.112 176.094 0.393 0.000 1.043 284 V CA -0.965 61.602 62.300 0.445 0.000 0.888 284 V CB 2.031 34.182 31.823 0.546 0.000 0.995 284 V HN 0.818 nan 8.190 nan 0.000 0.429 285 T N 1.308 116.036 114.554 0.291 0.000 2.902 285 T HA 0.858 5.208 4.350 0.001 0.000 0.283 285 T C -0.642 174.098 174.700 0.067 0.000 1.009 285 T CA -0.684 61.544 62.100 0.212 0.000 1.051 285 T CB 1.842 70.842 68.868 0.220 0.000 0.999 285 T HN 0.884 nan 8.240 nan 0.000 0.474 286 E N 0.013 120.204 120.200 -0.015 0.000 2.366 286 E HA 0.365 4.715 4.350 0.001 0.000 0.278 286 E C -0.814 175.835 176.600 0.082 0.000 0.923 286 E CA -1.067 55.221 56.400 -0.187 0.000 0.761 286 E CB 0.838 30.057 29.700 -0.802 0.000 1.231 286 E HN 0.762 nan 8.360 nan 0.000 0.443 287 H N 0.299 119.380 119.070 0.017 0.000 2.529 287 H HA 0.165 4.721 4.556 0.001 0.000 0.277 287 H C 0.784 176.117 175.328 0.008 0.000 1.004 287 H CA 0.056 56.155 56.048 0.085 0.000 1.167 287 H CB 0.755 30.707 29.762 0.317 0.000 1.445 287 H HN 0.701 nan 8.280 nan 0.000 0.554 288 E N 1.410 121.634 120.200 0.040 0.000 2.060 288 E HA -0.087 4.264 4.350 0.001 0.000 0.189 288 E C 0.726 177.359 176.600 0.055 0.000 0.974 288 E CA 0.872 57.281 56.400 0.016 0.000 0.808 288 E CB 0.308 30.004 29.700 -0.007 0.000 0.768 288 E HN 0.501 nan 8.360 nan 0.000 0.453 289 N N 0.210 118.952 118.700 0.068 0.000 2.184 289 N HA 0.095 4.836 4.740 0.001 0.000 0.206 289 N C -0.853 174.699 175.510 0.069 0.000 1.151 289 N CA -0.070 53.030 53.050 0.083 0.000 0.878 289 N CB 0.784 39.356 38.487 0.141 0.000 1.014 289 N HN 0.017 nan 8.380 nan 0.000 0.512 290 N N 0.552 119.305 118.700 0.088 0.000 2.696 290 N HA -0.181 4.559 4.740 0.001 0.000 0.256 290 N C -1.078 174.468 175.510 0.060 0.000 1.031 290 N CA 0.951 54.056 53.050 0.092 0.000 0.730 290 N CB -1.091 37.425 38.487 0.048 0.000 0.894 290 N HN 0.428 nan 8.380 nan 0.000 0.544 291 A N -1.059 121.800 122.820 0.065 0.000 2.486 291 A HA 0.844 5.165 4.320 0.001 0.000 0.289 291 A C -0.366 177.251 177.584 0.055 0.000 1.176 291 A CA -0.529 51.504 52.037 -0.007 0.000 0.757 291 A CB 1.890 20.802 19.000 -0.147 0.000 1.337 291 A HN 0.034 nan 8.150 nan 0.000 0.423 292 V N -0.012 119.896 119.914 -0.011 0.000 2.495 292 V HA 0.560 4.680 4.120 0.001 0.000 0.298 292 V C -1.082 175.056 176.094 0.074 0.000 1.031 292 V CA -0.236 62.168 62.300 0.175 0.000 0.871 292 V CB 1.003 32.995 31.823 0.282 0.000 0.988 292 V HN 0.870 nan 8.190 nan 0.000 0.432 293 W N 3.036 124.440 121.300 0.173 0.000 2.967 293 W HA 0.814 5.475 4.660 0.001 0.000 0.342 293 W C -0.224 176.346 176.519 0.085 0.000 1.162 293 W CA -0.939 56.527 57.345 0.201 0.000 1.085 293 W CB 1.403 31.115 29.460 0.420 0.000 1.460 293 W HN 0.511 nan 8.180 nan 0.000 0.584 294 K N 0.702 121.245 120.400 0.237 0.000 2.527 294 K HA 0.791 5.111 4.320 0.001 0.000 0.260 294 K C -1.532 175.003 176.600 -0.107 0.000 0.937 294 K CA -0.722 55.419 56.287 -0.242 0.000 0.826 294 K CB 2.433 34.407 32.500 -0.877 0.000 1.359 294 K HN 0.490 nan 8.250 nan 0.000 0.434 295 F N -1.227 118.462 119.950 -0.435 0.000 2.662 295 F HA 0.533 5.061 4.527 0.001 0.000 0.312 295 F C -1.279 174.357 175.800 -0.272 0.000 1.113 295 F CA -1.072 56.644 58.000 -0.474 0.000 0.951 295 F CB 1.517 39.914 39.000 -1.005 0.000 1.344 295 F HN 0.334 nan 8.300 nan 0.000 0.462 296 E N 2.387 122.502 120.200 -0.141 0.000 2.200 296 E HA 0.056 4.407 4.350 0.001 0.000 0.283 296 E C -1.045 175.598 176.600 0.073 0.000 1.015 296 E CA -0.255 56.078 56.400 -0.112 0.000 0.819 296 E CB 1.544 31.237 29.700 -0.011 0.000 1.081 296 E HN 0.831 nan 8.360 nan 0.000 0.397 297 W N 2.943 124.103 121.300 -0.233 0.000 2.116 297 W HA 0.042 4.702 4.660 0.001 0.000 0.374 297 W C 0.757 177.318 176.519 0.070 0.000 1.445 297 W CA -0.444 56.892 57.345 -0.014 0.000 1.582 297 W CB 0.844 30.317 29.460 0.021 0.000 1.263 297 W HN 0.488 nan 8.180 nan 0.000 0.683 298 Q N 0.529 119.770 119.800 -0.932 0.000 2.435 298 Q HA -0.044 4.296 4.340 0.001 0.000 0.207 298 Q C 0.146 175.874 176.000 -0.454 0.000 0.956 298 Q CA 0.904 56.260 55.803 -0.745 0.000 0.917 298 Q CB 0.273 28.412 28.738 -1.000 0.000 0.997 298 Q HN 0.328 nan 8.270 nan 0.000 0.497 299 R N -1.245 119.043 120.500 -0.353 0.000 2.747 299 R HA 0.342 4.683 4.340 0.001 0.000 0.272 299 R C -1.265 175.153 176.300 0.196 0.000 1.032 299 R CA -0.988 55.087 56.100 -0.041 0.000 0.896 299 R CB 0.443 30.713 30.300 -0.050 0.000 1.253 299 R HN -0.233 nan 8.270 nan 0.000 0.461 300 N N -0.520 118.236 118.700 0.094 0.000 2.415 300 N HA 0.244 4.984 4.740 0.001 0.000 0.248 300 N C -0.042 175.336 175.510 -0.219 0.000 1.271 300 N CA 0.722 53.795 53.050 0.039 0.000 0.913 300 N CB 0.653 39.135 38.487 -0.008 0.000 1.129 300 N HN 0.688 nan 8.380 nan 0.000 0.444 301 G N -0.250 108.148 108.800 -0.670 0.000 2.562 301 G HA2 0.277 4.237 3.960 0.001 0.000 0.275 301 G HA3 0.277 4.237 3.960 0.001 0.000 0.275 301 G C -0.135 174.469 174.900 -0.493 0.000 1.196 301 G CA -0.252 43.980 45.100 -1.447 0.000 0.908 301 G HN 0.445 nan 8.290 nan 0.000 0.524 302 K N 0.357 120.571 120.400 -0.311 0.000 2.350 302 K HA 0.180 4.500 4.320 0.001 0.000 0.279 302 K C 0.533 177.148 176.600 0.025 0.000 1.027 302 K CA -0.065 56.202 56.287 -0.033 0.000 0.969 302 K CB 0.447 33.009 32.500 0.104 0.000 0.954 302 K HN 0.344 nan 8.250 nan 0.000 0.474 303 K N 3.402 123.854 120.400 0.087 0.000 2.448 303 K HA -0.020 4.300 4.320 0.001 0.000 0.278 303 K C 0.175 176.929 176.600 0.258 0.000 1.009 303 K CA 0.013 56.369 56.287 0.115 0.000 0.995 303 K CB 0.472 32.999 32.500 0.046 0.000 0.917 303 K HN 0.543 nan 8.250 nan 0.000 0.481 304 Q N 1.445 121.389 119.800 0.240 0.000 2.317 304 Q HA -0.025 4.316 4.340 0.001 0.000 0.229 304 Q C 0.865 177.094 176.000 0.382 0.000 0.984 304 Q CA -0.015 56.002 55.803 0.357 0.000 0.911 304 Q CB 0.289 29.242 28.738 0.358 0.000 1.217 304 Q HN 0.608 nan 8.270 nan 0.000 0.501 305 Y N 1.546 122.042 120.300 0.327 0.000 2.151 305 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 305 Y C 2.280 178.189 175.900 0.016 0.000 1.166 305 Y CA 2.095 60.306 58.100 0.186 0.000 1.163 305 Y CB -0.507 38.011 38.460 0.097 0.000 0.974 305 Y HN 0.764 nan 8.280 nan 0.000 0.511 306 C N -0.074 119.194 119.300 -0.052 0.000 2.430 306 C HA -0.049 4.412 4.460 0.001 0.000 0.288 306 C C 1.948 176.867 174.990 -0.118 0.000 1.448 306 C CA 0.899 59.816 59.018 -0.168 0.000 1.784 306 C CB -1.446 26.321 27.740 0.045 0.000 1.776 306 C HN 0.626 nan 8.230 nan 0.000 0.547 307 E N 1.344 121.510 120.200 -0.057 0.000 2.447 307 E HA 0.034 4.385 4.350 0.001 0.000 0.195 307 E C 0.986 177.510 176.600 -0.127 0.000 1.028 307 E CA 0.586 56.954 56.400 -0.054 0.000 0.876 307 E CB 0.240 29.941 29.700 0.001 0.000 0.885 307 E HN 0.863 nan 8.360 nan 0.000 0.500 308 T N -0.920 113.505 114.554 -0.214 0.000 2.882 308 T HA 0.420 4.771 4.350 0.001 0.000 0.287 308 T C 0.167 174.731 174.700 -0.227 0.000 1.014 308 T CA -0.615 61.328 62.100 -0.262 0.000 1.049 308 T CB 1.143 69.790 68.868 -0.369 0.000 1.001 308 T HN -0.077 nan 8.240 nan 0.000 0.525 309 L N 1.992 123.111 121.223 -0.174 0.000 2.295 309 L HA 0.440 4.781 4.340 0.001 0.000 0.285 309 L C 1.656 178.430 176.870 -0.159 0.000 1.035 309 L CA -0.888 53.877 54.840 -0.124 0.000 0.806 309 L CB 1.701 43.732 42.059 -0.047 0.000 1.214 309 L HN 0.875 nan 8.230 nan 0.000 0.426 310 K N 2.688 122.957 120.400 -0.219 0.000 2.103 310 K HA -0.019 4.302 4.320 0.001 0.000 0.204 310 K C 0.563 176.859 176.600 -0.507 0.000 1.052 310 K CA 1.429 57.467 56.287 -0.414 0.000 0.945 310 K CB 0.169 32.305 32.500 -0.607 0.000 0.722 310 K HN 0.432 nan 8.250 nan 0.000 0.443 311 F N 1.118 121.050 119.950 -0.030 0.000 2.983 311 F HA 0.341 4.868 4.527 0.001 0.000 0.307 311 F C 0.685 176.479 175.800 -0.010 0.000 1.218 311 F CA -0.709 57.281 58.000 -0.017 0.000 1.323 311 F CB 0.617 39.609 39.000 -0.014 0.000 0.989 311 F HN -0.037 nan 8.300 nan 0.000 0.509 312 G N -0.059 108.790 108.800 0.082 0.000 2.476 312 G HA2 0.445 4.406 3.960 0.001 0.000 0.286 312 G HA3 0.445 4.406 3.960 0.001 0.000 0.286 312 G C 0.911 175.859 174.900 0.081 0.000 1.177 312 G CA -0.390 44.757 45.100 0.078 0.000 0.870 312 G HN 0.288 nan 8.290 nan 0.000 0.528 313 I N -0.504 120.140 120.570 0.124 0.000 2.512 313 I HA 0.163 4.333 4.170 0.001 0.000 0.247 313 I C 0.517 176.630 176.117 -0.006 0.000 1.094 313 I CA 0.291 61.638 61.300 0.079 0.000 1.427 313 I CB -0.068 38.031 38.000 0.166 0.000 1.149 313 I HN 0.211 nan 8.210 nan 0.000 0.438 314 F N 0.000 119.943 119.950 -0.011 0.000 2.286 314 F HA 0.000 4.527 4.527 0.001 0.000 0.279 314 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 314 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574