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 2vjk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.543 174.700 -0.262 0.000 1.109 2 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 2 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 3 K N 1.760 121.931 120.400 -0.381 0.000 2.164 3 K HA 0.478 4.801 4.320 0.006 0.000 0.258 3 K C -2.285 173.952 176.600 -0.605 0.000 0.951 3 K CA -2.282 53.539 56.287 -0.777 0.000 0.844 3 K CB 1.834 33.981 32.500 -0.588 0.000 1.099 3 K HN -0.072 nan 8.250 nan 0.000 0.435 4 P HA -0.147 nan 4.420 nan 0.000 0.216 4 P C 0.454 177.603 177.300 -0.252 0.000 1.150 4 P CA 1.338 64.184 63.100 -0.424 0.000 0.843 4 P CB 0.248 31.691 31.700 -0.428 0.000 0.787 5 L N -1.989 119.088 121.223 -0.244 0.000 2.910 5 L HA 0.214 4.558 4.340 0.006 0.000 0.252 5 L C 0.011 176.807 176.870 -0.123 0.000 1.195 5 L CA -0.463 54.292 54.840 -0.142 0.000 1.003 5 L CB -0.232 41.762 42.059 -0.109 0.000 1.328 5 L HN -0.175 nan 8.230 nan 0.000 0.540 6 D N 1.693 122.002 120.400 -0.151 0.000 2.533 6 D HA 0.169 4.812 4.640 0.006 0.000 0.236 6 D C 1.326 177.579 176.300 -0.078 0.000 1.137 6 D CA 1.609 55.542 54.000 -0.112 0.000 0.867 6 D CB 1.159 41.887 40.800 -0.120 0.000 1.170 6 D HN 0.371 nan 8.370 nan 0.000 0.474 7 G N 2.268 111.031 108.800 -0.062 0.000 2.176 7 G HA2 -0.234 3.729 3.960 0.006 0.000 0.253 7 G HA3 -0.234 3.729 3.960 0.006 0.000 0.253 7 G C 0.299 175.172 174.900 -0.046 0.000 0.979 7 G CA -0.380 44.692 45.100 -0.048 0.000 0.641 7 G HN 0.476 nan 8.290 nan 0.000 0.530 8 I N 1.822 122.362 120.570 -0.050 0.000 2.312 8 I HA 0.275 4.449 4.170 0.006 0.000 0.291 8 I C -0.312 175.778 176.117 -0.045 0.000 1.031 8 I CA -1.054 60.219 61.300 -0.045 0.000 1.293 8 I CB 0.773 38.746 38.000 -0.045 0.000 1.403 8 I HN 0.014 nan 8.210 nan 0.000 0.484 9 N N 6.560 125.235 118.700 -0.041 0.000 2.414 9 N HA 0.270 5.013 4.740 0.006 0.000 0.256 9 N C -0.508 174.975 175.510 -0.044 0.000 1.029 9 N CA -0.248 52.776 53.050 -0.044 0.000 0.948 9 N CB 2.259 40.722 38.487 -0.041 0.000 1.102 9 N HN 0.212 nan 8.380 nan 0.000 0.496 10 V N 3.069 122.950 119.914 -0.054 0.000 2.370 10 V HA 0.236 4.360 4.120 0.006 0.000 0.283 10 V C 0.090 176.129 176.094 -0.092 0.000 1.023 10 V CA -0.887 61.379 62.300 -0.057 0.000 0.857 10 V CB 1.540 33.330 31.823 -0.055 0.000 0.985 10 V HN 0.421 nan 8.190 nan 0.000 0.443 11 L N 4.775 125.938 121.223 -0.100 0.000 2.268 11 L HA 0.517 4.860 4.340 0.006 0.000 0.289 11 L C -0.278 176.416 176.870 -0.294 0.000 1.064 11 L CA 0.278 54.987 54.840 -0.218 0.000 0.824 11 L CB 0.679 42.624 42.059 -0.190 0.000 1.202 11 L HN 0.681 nan 8.230 nan 0.000 0.433 12 D N 3.893 124.087 120.400 -0.344 0.000 2.454 12 D HA 0.179 4.823 4.640 0.006 0.000 0.225 12 D C 0.247 176.352 176.300 -0.324 0.000 1.081 12 D CA -0.175 53.686 54.000 -0.233 0.000 0.864 12 D CB 0.388 41.108 40.800 -0.133 0.000 1.040 12 D HN 0.409 nan 8.370 nan 0.000 0.517 13 F N 0.941 120.820 119.950 -0.119 0.000 2.797 13 F HA 0.070 4.601 4.527 0.006 0.000 0.302 13 F C 1.644 177.266 175.800 -0.296 0.000 1.130 13 F CA -0.185 57.701 58.000 -0.189 0.000 1.387 13 F CB -0.219 38.608 39.000 -0.289 0.000 1.107 13 F HN 0.201 nan 8.300 nan 0.000 0.577 14 T N -0.958 113.574 114.554 -0.037 0.000 2.898 14 T HA 0.364 4.717 4.350 0.006 0.000 0.301 14 T C -0.388 174.358 174.700 0.078 0.000 1.049 14 T CA -0.366 61.718 62.100 -0.028 0.000 1.095 14 T CB 0.719 69.569 68.868 -0.030 0.000 0.976 14 T HN 0.545 nan 8.240 nan 0.000 0.539 15 H N -0.578 118.424 119.070 -0.113 0.000 2.960 15 H HA 0.735 5.295 4.556 0.006 0.000 0.338 15 H C 0.570 175.839 175.328 -0.099 0.000 1.261 15 H CA -0.970 55.031 56.048 -0.078 0.000 1.136 15 H CB 0.994 30.736 29.762 -0.034 0.000 1.875 15 H HN 0.726 nan 8.280 nan 0.000 0.550 16 V N -0.169 119.575 119.914 -0.283 0.000 0.689 16 V HA -0.475 3.648 4.120 0.006 0.000 0.092 16 V C 0.900 176.764 176.094 -0.383 0.000 0.794 16 V CA 2.810 64.889 62.300 -0.368 0.000 3.101 16 V CB -1.527 30.133 31.823 -0.272 0.000 0.198 16 V HN 1.081 nan 8.190 nan 0.000 0.106 17 Q N -0.920 118.703 119.800 -0.295 0.000 2.514 17 Q HA 0.533 4.876 4.340 0.006 0.000 0.208 17 Q C 2.050 178.020 176.000 -0.050 0.000 0.938 17 Q CA 1.092 56.712 55.803 -0.306 0.000 0.892 17 Q CB -0.183 28.456 28.738 -0.164 0.000 1.050 17 Q HN 0.996 nan 8.270 nan 0.000 0.595 18 A N 1.114 123.909 122.820 -0.041 0.000 1.858 18 A HA -0.091 4.232 4.320 0.006 0.000 0.216 18 A C 2.197 179.788 177.584 0.013 0.000 1.190 18 A CA 1.852 53.896 52.037 0.011 0.000 0.617 18 A CB -1.451 17.534 19.000 -0.026 0.000 0.827 18 A HN 0.445 nan 8.150 nan 0.000 0.443 19 G N -0.109 108.670 108.800 -0.034 0.000 2.433 19 G HA2 -0.118 3.845 3.960 0.006 0.000 0.216 19 G HA3 -0.118 3.845 3.960 0.006 0.000 0.216 19 G C -0.291 174.605 174.900 -0.007 0.000 1.186 19 G CA 1.269 46.353 45.100 -0.027 0.000 0.779 19 G HN 0.491 nan 8.290 nan 0.000 0.543 20 P HA -0.046 nan 4.420 nan 0.000 0.218 20 P C 2.158 179.502 177.300 0.073 0.000 1.148 20 P CA 1.870 64.985 63.100 0.025 0.000 0.822 20 P CB -0.118 31.597 31.700 0.024 0.000 0.784 21 A N -0.796 122.133 122.820 0.182 0.000 1.883 21 A HA -0.289 4.035 4.320 0.006 0.000 0.217 21 A C 2.508 180.082 177.584 -0.018 0.000 1.186 21 A CA 1.990 54.091 52.037 0.107 0.000 0.624 21 A CB -1.855 17.263 19.000 0.198 0.000 0.822 21 A HN 0.318 nan 8.150 nan 0.000 0.444 22 C N -0.138 119.168 119.300 0.010 0.000 2.388 22 C HA -0.156 4.307 4.460 0.006 0.000 0.277 22 C C 3.230 178.190 174.990 -0.049 0.000 1.210 22 C CA 2.644 61.658 59.018 -0.008 0.000 1.743 22 C CB -1.510 26.233 27.740 0.005 0.000 2.047 22 C HN 0.755 nan 8.230 nan 0.000 0.458 23 T N -1.377 113.143 114.554 -0.057 0.000 2.951 23 T HA -0.209 4.144 4.350 0.006 0.000 0.268 23 T C 1.880 176.497 174.700 -0.138 0.000 1.073 23 T CA 1.805 63.858 62.100 -0.077 0.000 1.134 23 T CB -0.680 68.150 68.868 -0.064 0.000 0.884 23 T HN 0.822 nan 8.240 nan 0.000 0.479 24 Q N -0.132 119.544 119.800 -0.206 0.000 2.079 24 Q HA -0.079 4.264 4.340 0.006 0.000 0.200 24 Q C 2.298 177.891 176.000 -0.679 0.000 0.974 24 Q CA 1.409 56.964 55.803 -0.413 0.000 0.840 24 Q CB -0.232 28.227 28.738 -0.465 0.000 0.898 24 Q HN 0.484 nan 8.270 nan 0.000 0.430 25 M N -0.036 119.283 119.600 -0.469 0.000 2.175 25 M HA -0.080 4.404 4.480 0.006 0.000 0.264 25 M C 1.818 178.091 176.300 -0.045 0.000 1.063 25 M CA 1.541 56.668 55.300 -0.288 0.000 1.119 25 M CB -0.063 32.523 32.600 -0.023 0.000 1.377 25 M HN 0.267 nan 8.290 nan 0.000 0.415 26 M N -1.070 118.495 119.600 -0.057 0.000 2.108 26 M HA -0.120 4.364 4.480 0.006 0.000 0.261 26 M C 2.161 178.456 176.300 -0.008 0.000 1.066 26 M CA 1.760 57.046 55.300 -0.023 0.000 1.107 26 M CB -1.263 31.313 32.600 -0.040 0.000 1.356 26 M HN 0.496 nan 8.290 nan 0.000 0.406 27 G N 0.237 109.013 108.800 -0.039 0.000 2.469 27 G HA2 -0.218 3.745 3.960 0.006 0.000 0.219 27 G HA3 -0.218 3.745 3.960 0.006 0.000 0.219 27 G C 1.179 176.204 174.900 0.209 0.000 1.150 27 G CA 0.707 45.827 45.100 0.034 0.000 0.763 27 G HN 0.285 nan 8.290 nan 0.000 0.561 28 F N 0.655 120.630 119.950 0.042 0.000 2.216 28 F HA 0.135 4.666 4.527 0.006 0.000 0.300 28 F C 2.392 178.257 175.800 0.108 0.000 1.085 28 F CA 0.111 58.160 58.000 0.082 0.000 1.326 28 F CB -0.615 38.456 39.000 0.118 0.000 1.027 28 F HN 0.069 nan 8.300 nan 0.000 0.497 29 L N -0.969 120.404 121.223 0.251 0.000 2.627 29 L HA 0.239 4.582 4.340 0.006 0.000 0.232 29 L C 1.581 178.369 176.870 -0.136 0.000 1.150 29 L CA 0.774 55.643 54.840 0.047 0.000 0.917 29 L CB -0.697 41.373 42.059 0.017 0.000 1.104 29 L HN 0.383 nan 8.230 nan 0.000 0.445 30 G N -0.292 108.481 108.800 -0.044 0.000 2.184 30 G HA2 -0.202 3.761 3.960 0.006 0.000 0.206 30 G HA3 -0.202 3.761 3.960 0.006 0.000 0.206 30 G C 0.428 175.289 174.900 -0.063 0.000 0.995 30 G CA -0.132 44.917 45.100 -0.085 0.000 0.651 30 G HN 0.439 nan 8.290 nan 0.000 0.511 31 A N -0.019 122.773 122.820 -0.047 0.000 2.445 31 A HA 0.579 4.902 4.320 0.006 0.000 0.242 31 A C 0.375 177.934 177.584 -0.042 0.000 1.075 31 A CA 0.466 52.474 52.037 -0.048 0.000 0.777 31 A CB 0.070 19.043 19.000 -0.045 0.000 1.013 31 A HN 0.565 nan 8.150 nan 0.000 0.493 32 N N 0.624 119.295 118.700 -0.049 0.000 2.482 32 N HA 0.392 5.135 4.740 0.006 0.000 0.242 32 N C -1.115 174.357 175.510 -0.063 0.000 1.100 32 N CA -0.301 52.717 53.050 -0.054 0.000 0.946 32 N CB 1.194 39.649 38.487 -0.054 0.000 1.227 32 N HN 0.348 nan 8.380 nan 0.000 0.508 33 V N 3.691 123.565 119.914 -0.067 0.000 2.383 33 V HA 0.325 4.449 4.120 0.006 0.000 0.275 33 V C 0.271 176.310 176.094 -0.091 0.000 1.036 33 V CA -0.560 61.694 62.300 -0.076 0.000 0.889 33 V CB 0.814 32.596 31.823 -0.069 0.000 0.985 33 V HN 0.568 nan 8.190 nan 0.000 0.459 34 I N 5.224 125.731 120.570 -0.104 0.000 2.359 34 I HA 0.375 4.549 4.170 0.006 0.000 0.284 34 I C 0.223 176.262 176.117 -0.129 0.000 1.018 34 I CA -0.366 60.869 61.300 -0.109 0.000 1.173 34 I CB 1.170 39.102 38.000 -0.112 0.000 1.326 34 I HN 0.529 nan 8.210 nan 0.000 0.462 35 K N 7.827 128.178 120.400 -0.081 0.000 2.262 35 K HA 0.476 4.799 4.320 0.006 0.000 0.282 35 K C -0.581 175.979 176.600 -0.065 0.000 1.066 35 K CA -0.476 55.769 56.287 -0.069 0.000 0.901 35 K CB 0.765 33.268 32.500 0.006 0.000 1.089 35 K HN 0.560 nan 8.250 nan 0.000 0.476 36 I N 4.405 124.894 120.570 -0.135 0.000 2.371 36 I HA 0.124 4.298 4.170 0.006 0.000 0.290 36 I C 0.175 176.295 176.117 0.005 0.000 1.028 36 I CA -0.024 61.219 61.300 -0.095 0.000 1.345 36 I CB 1.006 38.889 38.000 -0.194 0.000 1.407 36 I HN 0.578 nan 8.210 nan 0.000 0.501 37 E N 5.557 125.771 120.200 0.025 0.000 2.343 37 E HA 0.433 4.786 4.350 0.006 0.000 0.270 37 E C -0.775 175.843 176.600 0.029 0.000 0.895 37 E CA -1.137 55.286 56.400 0.039 0.000 0.767 37 E CB 2.519 32.235 29.700 0.026 0.000 1.248 37 E HN 0.443 nan 8.360 nan 0.000 0.440 38 R N 1.600 122.113 120.500 0.022 0.000 2.590 38 R HA 0.122 4.466 4.340 0.006 0.000 0.274 38 R C -0.083 176.210 176.300 -0.012 0.000 1.061 38 R CA -0.071 56.032 56.100 0.005 0.000 1.081 38 R CB 0.541 30.836 30.300 -0.009 0.000 0.984 38 R HN 0.399 nan 8.270 nan 0.000 0.448 39 R N 1.524 122.018 120.500 -0.009 0.000 2.623 39 R HA 0.003 4.346 4.340 0.006 0.000 0.271 39 R C 1.156 177.444 176.300 -0.020 0.000 1.043 39 R CA 1.127 57.220 56.100 -0.012 0.000 1.083 39 R CB 0.471 30.768 30.300 -0.006 0.000 0.974 39 R HN 1.016 nan 8.270 nan 0.000 0.436 40 G N 0.954 109.740 108.800 -0.023 0.000 3.444 40 G HA2 -0.426 3.538 3.960 0.006 0.000 0.222 40 G HA3 -0.426 3.538 3.960 0.006 0.000 0.222 40 G C 0.984 175.855 174.900 -0.049 0.000 1.358 40 G CA 0.651 45.734 45.100 -0.029 0.000 0.880 40 G HN 0.650 nan 8.290 nan 0.000 0.555 41 S N 0.715 116.381 115.700 -0.056 0.000 2.441 41 S HA 0.468 4.942 4.470 0.006 0.000 0.224 41 S C 2.192 176.719 174.600 -0.122 0.000 1.043 41 S CA 1.350 59.500 58.200 -0.083 0.000 0.948 41 S CB -0.007 63.152 63.200 -0.070 0.000 0.810 41 S HN 2.692 nan 8.310 nan 0.000 0.504 42 G N 2.046 110.788 108.800 -0.096 0.000 2.645 42 G HA2 -0.230 3.734 3.960 0.006 0.000 0.246 42 G HA3 -0.230 3.734 3.960 0.006 0.000 0.246 42 G C -0.744 174.090 174.900 -0.110 0.000 1.322 42 G CA -0.068 44.971 45.100 -0.101 0.000 0.898 42 G HN 0.528 nan 8.290 nan 0.000 0.573 43 D N 0.602 120.953 120.400 -0.082 0.000 2.531 43 D HA 0.138 4.781 4.640 0.006 0.000 0.239 43 D C 2.000 178.143 176.300 -0.263 0.000 1.144 43 D CA -0.195 53.764 54.000 -0.068 0.000 0.869 43 D CB 0.409 41.272 40.800 0.105 0.000 1.160 43 D HN 0.294 nan 8.370 nan 0.000 0.484 44 M N 2.668 122.018 119.600 -0.416 0.000 2.446 44 M HA -0.126 4.358 4.480 0.006 0.000 0.263 44 M C 2.041 177.621 176.300 -1.200 0.000 1.066 44 M CA 0.936 55.729 55.300 -0.846 0.000 1.087 44 M CB -1.417 30.538 32.600 -1.075 0.000 1.406 44 M HN 0.540 nan 8.290 nan 0.000 0.459 45 T N -2.064 111.992 114.554 -0.830 0.000 2.881 45 T HA -0.140 4.213 4.350 0.006 0.000 0.270 45 T C 1.870 176.453 174.700 -0.196 0.000 1.068 45 T CA 0.904 62.656 62.100 -0.580 0.000 1.131 45 T CB -0.370 68.127 68.868 -0.617 0.000 0.871 45 T HN 0.402 nan 8.240 nan 0.000 0.479 46 R N 1.067 121.421 120.500 -0.243 0.000 2.103 46 R HA -0.027 4.317 4.340 0.006 0.000 0.242 46 R C 2.621 178.839 176.300 -0.137 0.000 1.142 46 R CA 1.551 57.483 56.100 -0.280 0.000 0.960 46 R CB -0.615 29.388 30.300 -0.495 0.000 0.858 46 R HN 0.574 nan 8.270 nan 0.000 0.439 47 G N -1.273 107.427 108.800 -0.167 0.000 3.233 47 G HA2 0.000 3.964 3.960 0.006 0.000 0.234 47 G HA3 0.000 3.964 3.960 0.006 0.000 0.234 47 G C -0.595 174.422 174.900 0.195 0.000 1.137 47 G CA -0.517 44.570 45.100 -0.021 0.000 0.763 47 G HN 0.060 nan 8.290 nan 0.000 0.549 48 W N 0.479 121.819 121.300 0.066 0.000 2.391 48 W HA 0.605 5.269 4.660 0.006 0.000 0.311 48 W C 0.554 177.189 176.519 0.194 0.000 1.087 48 W CA -1.531 55.892 57.345 0.130 0.000 1.209 48 W CB 0.266 29.830 29.460 0.172 0.000 1.273 48 W HN -0.051 nan 8.180 nan 0.000 0.482 49 L N 2.013 123.439 121.223 0.338 0.000 3.717 49 L HA -0.293 4.051 4.340 0.006 0.000 0.411 49 L C 0.596 177.574 176.870 0.179 0.000 1.233 49 L CA 0.305 55.271 54.840 0.210 0.000 0.917 49 L CB -1.739 40.433 42.059 0.188 0.000 1.902 49 L HN 0.498 nan 8.230 nan 0.000 0.894 50 Q N 1.139 121.037 119.800 0.163 0.000 2.364 50 Q HA 0.035 4.379 4.340 0.006 0.000 0.267 50 Q C 1.317 177.371 176.000 0.090 0.000 0.999 50 Q CA 0.574 56.450 55.803 0.121 0.000 0.886 50 Q CB 0.738 29.535 28.738 0.098 0.000 1.243 50 Q HN 0.399 nan 8.270 nan 0.000 0.415 51 D N 1.418 121.865 120.400 0.079 0.000 2.355 51 D HA 0.011 4.654 4.640 0.006 0.000 0.206 51 D C -0.130 176.203 176.300 0.054 0.000 1.010 51 D CA 0.524 54.562 54.000 0.064 0.000 0.875 51 D CB 0.664 41.502 40.800 0.063 0.000 0.966 51 D HN 0.204 nan 8.370 nan 0.000 0.512 52 K N 1.121 121.553 120.400 0.054 0.000 2.427 52 K HA 0.409 4.733 4.320 0.006 0.000 0.252 52 K C -2.866 173.759 176.600 0.041 0.000 0.931 52 K CA -2.030 54.284 56.287 0.044 0.000 0.793 52 K CB 2.774 35.299 32.500 0.042 0.000 1.211 52 K HN -0.176 nan 8.250 nan 0.000 0.426 53 P HA -0.046 nan 4.420 nan 0.000 0.264 53 P C -0.154 177.159 177.300 0.023 0.000 1.193 53 P CA 0.404 63.522 63.100 0.030 0.000 0.763 53 P CB 0.303 32.018 31.700 0.026 0.000 0.810 54 N N 0.233 118.943 118.700 0.018 0.000 2.741 54 N HA -0.158 4.585 4.740 0.006 0.000 0.251 54 N C -1.091 174.420 175.510 0.001 0.000 1.112 54 N CA 0.149 53.202 53.050 0.004 0.000 0.750 54 N CB -0.517 37.971 38.487 0.002 0.000 1.119 54 N HN 0.133 nan 8.380 nan 0.000 0.561 55 V N 1.072 120.993 119.914 0.013 0.000 2.513 55 V HA 0.280 4.404 4.120 0.006 0.000 0.299 55 V C 0.152 176.255 176.094 0.014 0.000 1.035 55 V CA -0.813 61.497 62.300 0.016 0.000 0.889 55 V CB 1.778 33.622 31.823 0.034 0.000 0.988 55 V HN 0.061 nan 8.190 nan 0.000 0.440 56 D N 2.339 122.738 120.400 -0.002 0.000 2.493 56 D HA 0.024 4.667 4.640 0.006 0.000 0.240 56 D C 0.511 176.862 176.300 0.085 0.000 1.142 56 D CA 0.538 54.531 54.000 -0.011 0.000 0.872 56 D CB 1.079 41.854 40.800 -0.042 0.000 1.173 56 D HN 0.582 nan 8.370 nan 0.000 0.467 57 S N 1.711 117.484 115.700 0.121 0.000 2.576 57 S HA 0.036 4.510 4.470 0.006 0.000 0.272 57 S C 1.726 176.446 174.600 0.201 0.000 1.352 57 S CA -0.613 57.693 58.200 0.176 0.000 1.021 57 S CB 0.504 63.852 63.200 0.247 0.000 0.887 57 S HN 0.395 nan 8.310 nan 0.000 0.542 58 L N 3.386 124.699 121.223 0.149 0.000 2.191 58 L HA -0.086 4.258 4.340 0.006 0.000 0.212 58 L C 2.010 179.028 176.870 0.246 0.000 1.103 58 L CA 1.320 56.214 54.840 0.089 0.000 0.769 58 L CB -0.522 41.572 42.059 0.059 0.000 0.908 58 L HN 0.845 nan 8.230 nan 0.000 0.438 59 Y N -0.426 119.980 120.300 0.177 0.000 2.128 59 Y HA -0.406 4.147 4.550 0.006 0.000 0.284 59 Y C 2.564 178.625 175.900 0.269 0.000 1.154 59 Y CA 1.649 59.888 58.100 0.232 0.000 1.149 59 Y CB -0.069 38.514 38.460 0.205 0.000 0.976 59 Y HN 0.171 nan 8.280 nan 0.000 0.505 60 F N 0.930 121.010 119.950 0.217 0.000 2.098 60 F HA -0.205 4.326 4.527 0.006 0.000 0.294 60 F C 2.728 178.620 175.800 0.153 0.000 1.107 60 F CA 2.088 60.147 58.000 0.097 0.000 1.234 60 F CB -0.802 38.199 39.000 0.001 0.000 1.002 60 F HN 0.053 nan 8.300 nan 0.000 0.472 61 T N -1.220 113.421 114.554 0.145 0.000 2.788 61 T HA -0.233 4.121 4.350 0.006 0.000 0.268 61 T C 1.850 176.534 174.700 -0.028 0.000 1.044 61 T CA 1.694 63.779 62.100 -0.024 0.000 1.139 61 T CB -0.661 68.129 68.868 -0.130 0.000 0.867 61 T HN 0.399 nan 8.240 nan 0.000 0.454 62 M N -0.478 119.151 119.600 0.047 0.000 2.619 62 M HA 0.273 4.756 4.480 0.006 0.000 0.251 62 M C 0.677 176.910 176.300 -0.111 0.000 1.106 62 M CA 0.905 56.247 55.300 0.070 0.000 1.086 62 M CB -0.103 32.540 32.600 0.072 0.000 1.465 62 M HN 0.220 nan 8.290 nan 0.000 0.506 63 F N -0.673 119.229 119.950 -0.079 0.000 2.682 63 F HA 0.218 4.748 4.527 0.006 0.000 0.308 63 F C 0.991 176.632 175.800 -0.265 0.000 1.093 63 F CA 0.030 57.951 58.000 -0.132 0.000 1.244 63 F CB 0.430 39.380 39.000 -0.082 0.000 1.052 63 F HN 0.106 nan 8.300 nan 0.000 0.573 64 N N -0.941 117.620 118.700 -0.232 0.000 2.307 64 N HA 0.132 4.876 4.740 0.006 0.000 0.248 64 N C -0.619 174.798 175.510 -0.156 0.000 1.322 64 N CA 0.090 52.933 53.050 -0.346 0.000 0.861 64 N CB 0.480 38.404 38.487 -0.937 0.000 1.303 64 N HN 0.007 nan 8.380 nan 0.000 0.498 65 C N 1.291 120.589 119.300 -0.003 0.000 2.700 65 C HA 0.106 4.569 4.460 0.006 0.000 0.397 65 C C 1.259 176.340 174.990 0.152 0.000 1.301 65 C CA 0.097 59.206 59.018 0.150 0.000 2.219 65 C CB -0.499 27.427 27.740 0.311 0.000 2.699 65 C HN 0.563 nan 8.230 nan 0.000 0.669 66 N N 0.596 119.396 118.700 0.166 0.000 2.740 66 N HA -0.174 4.569 4.740 0.006 0.000 0.248 66 N C -0.994 174.534 175.510 0.030 0.000 1.062 66 N CA 1.185 54.309 53.050 0.124 0.000 0.704 66 N CB -0.979 37.655 38.487 0.246 0.000 0.968 66 N HN 0.719 nan 8.380 nan 0.000 0.547 67 K N -0.125 120.278 120.400 0.005 0.000 2.477 67 K HA 0.519 4.842 4.320 0.006 0.000 0.255 67 K C -0.269 176.286 176.600 -0.075 0.000 0.952 67 K CA -0.776 55.489 56.287 -0.037 0.000 0.826 67 K CB 2.450 34.935 32.500 -0.024 0.000 1.331 67 K HN -0.006 nan 8.250 nan 0.000 0.437 68 R N 0.426 120.834 120.500 -0.154 0.000 2.604 68 R HA 0.402 4.745 4.340 0.006 0.000 0.287 68 R C -0.720 175.603 176.300 0.039 0.000 0.970 68 R CA -0.713 55.219 56.100 -0.279 0.000 0.946 68 R CB 2.059 32.030 30.300 -0.548 0.000 1.127 68 R HN 0.496 nan 8.270 nan 0.000 0.473 69 S N 2.616 118.492 115.700 0.293 0.000 2.473 69 S HA 0.525 4.999 4.470 0.006 0.000 0.307 69 S C -0.685 174.003 174.600 0.148 0.000 1.094 69 S CA -0.768 57.548 58.200 0.194 0.000 1.070 69 S CB 0.755 64.078 63.200 0.205 0.000 1.019 69 S HN 0.553 nan 8.310 nan 0.000 0.480 70 I N 3.367 123.976 120.570 0.064 0.000 2.509 70 I HA 0.535 4.708 4.170 0.006 0.000 0.293 70 I C -0.564 175.559 176.117 0.010 0.000 1.020 70 I CA -0.620 60.699 61.300 0.032 0.000 1.088 70 I CB 1.749 39.751 38.000 0.003 0.000 1.267 70 I HN 0.660 nan 8.210 nan 0.000 0.430 71 E N 6.133 126.334 120.200 0.003 0.000 2.283 71 E HA 0.510 4.863 4.350 0.006 0.000 0.278 71 E C -1.450 175.139 176.600 -0.018 0.000 1.027 71 E CA -0.526 55.871 56.400 -0.005 0.000 0.843 71 E CB 1.877 31.575 29.700 -0.004 0.000 1.062 71 E HN 0.365 nan 8.360 nan 0.000 0.401 72 L N 3.146 124.366 121.223 -0.005 0.000 2.588 72 L HA 0.215 4.558 4.340 0.006 0.000 0.263 72 L C -1.694 175.185 176.870 0.016 0.000 0.935 72 L CA -0.478 54.361 54.840 -0.001 0.000 0.891 72 L CB 2.021 44.083 42.059 0.005 0.000 1.318 72 L HN 0.378 nan 8.230 nan 0.000 0.409 73 D N 4.952 125.358 120.400 0.010 0.000 2.380 73 D HA 0.275 4.918 4.640 0.006 0.000 0.230 73 D C 0.671 176.991 176.300 0.033 0.000 1.154 73 D CA -0.118 53.891 54.000 0.015 0.000 0.859 73 D CB 1.070 41.873 40.800 0.005 0.000 1.045 73 D HN 0.642 nan 8.370 nan 0.000 0.495 74 M N 2.212 121.842 119.600 0.049 0.000 2.556 74 M HA 0.053 4.537 4.480 0.006 0.000 0.245 74 M C 0.996 177.341 176.300 0.074 0.000 1.128 74 M CA 0.461 55.812 55.300 0.085 0.000 1.069 74 M CB 0.382 33.053 32.600 0.118 0.000 1.469 74 M HN 0.014 nan 8.290 nan 0.000 0.494 75 K N 1.561 121.979 120.400 0.031 0.000 2.994 75 K HA 0.116 4.439 4.320 0.006 0.000 0.231 75 K C -0.068 176.543 176.600 0.019 0.000 1.174 75 K CA -0.055 56.243 56.287 0.018 0.000 1.221 75 K CB -0.128 32.365 32.500 -0.011 0.000 1.166 75 K HN 0.212 nan 8.250 nan 0.000 0.453 76 T N -3.735 110.840 114.554 0.034 0.000 2.900 76 T HA 0.298 4.652 4.350 0.006 0.000 0.295 76 T C -2.420 172.306 174.700 0.042 0.000 1.044 76 T CA -2.243 59.873 62.100 0.028 0.000 0.995 76 T CB 2.083 70.964 68.868 0.021 0.000 1.072 76 T HN -0.248 nan 8.240 nan 0.000 0.473 77 P HA -0.076 nan 4.420 nan 0.000 0.217 77 P C 1.037 178.367 177.300 0.050 0.000 1.148 77 P CA 1.108 64.228 63.100 0.035 0.000 0.828 77 P CB 0.152 31.863 31.700 0.018 0.000 0.783 78 E N -0.871 119.353 120.200 0.039 0.000 2.107 78 E HA -0.041 4.312 4.350 0.006 0.000 0.191 78 E C 2.291 178.921 176.600 0.051 0.000 0.982 78 E CA 1.340 57.763 56.400 0.038 0.000 0.809 78 E CB -1.317 28.395 29.700 0.019 0.000 0.756 78 E HN 0.206 nan 8.360 nan 0.000 0.459 79 G N 1.232 110.066 108.800 0.056 0.000 2.421 79 G HA2 -0.295 3.669 3.960 0.006 0.000 0.216 79 G HA3 -0.295 3.669 3.960 0.006 0.000 0.216 79 G C 1.356 176.332 174.900 0.127 0.000 1.171 79 G CA 0.784 45.926 45.100 0.070 0.000 0.775 79 G HN 0.165 nan 8.290 nan 0.000 0.543 80 K N 0.098 120.606 120.400 0.180 0.000 2.097 80 K HA -0.075 4.249 4.320 0.006 0.000 0.206 80 K C 2.350 179.145 176.600 0.325 0.000 1.049 80 K CA 1.261 57.750 56.287 0.336 0.000 0.933 80 K CB -0.055 32.618 32.500 0.288 0.000 0.717 80 K HN 0.261 nan 8.250 nan 0.000 0.442 81 E N 1.513 121.825 120.200 0.187 0.000 2.106 81 E HA -0.120 4.233 4.350 0.006 0.000 0.192 81 E C 1.770 178.444 176.600 0.123 0.000 0.984 81 E CA 1.076 57.566 56.400 0.149 0.000 0.806 81 E CB -0.193 29.561 29.700 0.091 0.000 0.750 81 E HN 0.202 nan 8.360 nan 0.000 0.458 82 L N -0.111 121.166 121.223 0.091 0.000 2.046 82 L HA -0.164 4.180 4.340 0.006 0.000 0.208 82 L C 2.548 179.444 176.870 0.044 0.000 1.077 82 L CA 0.988 55.859 54.840 0.051 0.000 0.747 82 L CB -0.454 41.620 42.059 0.024 0.000 0.896 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 L N -0.454 120.802 121.223 0.055 0.000 2.042 83 L HA -0.259 4.085 4.340 0.006 0.000 0.210 83 L C 2.570 179.450 176.870 0.017 0.000 1.076 83 L CA 1.454 56.278 54.840 -0.027 0.000 0.749 83 L CB -0.571 41.361 42.059 -0.211 0.000 0.893 83 L HN 0.321 nan 8.230 nan 0.000 0.432 84 E N -0.337 119.965 120.200 0.170 0.000 2.085 84 E HA -0.278 4.076 4.350 0.006 0.000 0.194 84 E C 2.253 178.900 176.600 0.079 0.000 0.994 84 E CA 1.320 57.834 56.400 0.189 0.000 0.801 84 E CB -0.101 29.744 29.700 0.242 0.000 0.743 84 E HN 0.587 nan 8.360 nan 0.000 0.453 85 Q N -0.062 119.774 119.800 0.059 0.000 2.079 85 Q HA -0.109 4.234 4.340 0.006 0.000 0.200 85 Q C 2.218 178.221 176.000 0.006 0.000 0.974 85 Q CA 1.224 57.043 55.803 0.027 0.000 0.840 85 Q CB -0.076 28.676 28.738 0.023 0.000 0.898 85 Q HN 0.347 nan 8.270 nan 0.000 0.430 86 M N 0.066 119.663 119.600 -0.006 0.000 2.132 86 M HA -0.130 4.354 4.480 0.006 0.000 0.263 86 M C 2.142 178.426 176.300 -0.027 0.000 1.065 86 M CA 1.280 56.561 55.300 -0.032 0.000 1.122 86 M CB -0.227 32.334 32.600 -0.065 0.000 1.365 86 M HN 0.202 nan 8.290 nan 0.000 0.411 87 I N 0.326 120.889 120.570 -0.011 0.000 2.264 87 I HA -0.307 3.867 4.170 0.006 0.000 0.248 87 I C 2.218 178.335 176.117 0.000 0.000 1.111 87 I CA 1.400 62.704 61.300 0.006 0.000 1.382 87 I CB -0.370 37.643 38.000 0.023 0.000 1.060 87 I HN 0.278 nan 8.210 nan 0.000 0.418 88 K N 0.714 121.111 120.400 -0.005 0.000 2.211 88 K HA -0.121 4.203 4.320 0.006 0.000 0.203 88 K C 1.728 178.320 176.600 -0.014 0.000 1.050 88 K CA 0.943 57.223 56.287 -0.012 0.000 0.945 88 K CB 0.008 32.502 32.500 -0.010 0.000 0.732 88 K HN 0.348 nan 8.250 nan 0.000 0.451 89 K N 0.093 120.484 120.400 -0.015 0.000 2.379 89 K HA 0.147 4.470 4.320 0.006 0.000 0.194 89 K C 0.516 177.103 176.600 -0.023 0.000 1.031 89 K CA -0.061 56.214 56.287 -0.020 0.000 1.037 89 K CB 0.730 33.216 32.500 -0.022 0.000 0.824 89 K HN 0.004 nan 8.250 nan 0.000 0.516 90 A N 1.589 124.398 122.820 -0.018 0.000 2.302 90 A HA 0.137 4.460 4.320 0.006 0.000 0.285 90 A C 0.234 177.815 177.584 -0.007 0.000 1.105 90 A CA -0.425 51.602 52.037 -0.016 0.000 0.816 90 A CB 0.527 19.521 19.000 -0.008 0.000 1.067 90 A HN 0.037 nan 8.150 nan 0.000 0.489 91 D N -0.182 120.211 120.400 -0.010 0.000 2.324 91 D HA 0.155 4.798 4.640 0.006 0.000 0.212 91 D C -0.264 176.044 176.300 0.014 0.000 0.984 91 D CA 1.244 55.240 54.000 -0.007 0.000 0.885 91 D CB 0.628 41.414 40.800 -0.023 0.000 0.996 91 D HN 0.231 nan 8.370 nan 0.000 0.505 92 V N 1.669 121.591 119.914 0.014 0.000 2.733 92 V HA 0.321 4.444 4.120 0.006 0.000 0.306 92 V C -0.500 175.621 176.094 0.045 0.000 1.084 92 V CA -0.599 61.719 62.300 0.029 0.000 0.905 92 V CB 2.278 34.105 31.823 0.007 0.000 1.010 92 V HN -0.076 nan 8.190 nan 0.000 0.424 93 M N 4.482 124.138 119.600 0.094 0.000 2.268 93 M HA 0.721 5.204 4.480 0.006 0.000 0.344 93 M C -1.039 175.346 176.300 0.141 0.000 1.106 93 M CA -0.717 54.682 55.300 0.166 0.000 1.010 93 M CB 2.026 34.787 32.600 0.267 0.000 1.649 93 M HN 0.404 nan 8.290 nan 0.000 0.443 94 V N 2.366 122.382 119.914 0.168 0.000 2.588 94 V HA 0.603 4.726 4.120 0.006 0.000 0.304 94 V C -0.864 175.312 176.094 0.137 0.000 1.042 94 V CA -0.655 61.703 62.300 0.096 0.000 0.877 94 V CB 1.851 33.691 31.823 0.028 0.000 0.996 94 V HN 0.921 nan 8.190 nan 0.000 0.425 95 E N 2.905 123.113 120.200 0.012 0.000 2.356 95 E HA 0.576 4.930 4.350 0.006 0.000 0.275 95 E C -0.790 175.722 176.600 -0.146 0.000 0.904 95 E CA -0.886 55.430 56.400 -0.139 0.000 0.757 95 E CB 1.829 31.367 29.700 -0.270 0.000 1.232 95 E HN 0.531 nan 8.360 nan 0.000 0.442 96 N N 2.766 121.343 118.700 -0.206 0.000 2.622 96 N HA 0.180 4.924 4.740 0.006 0.000 0.304 96 N C -1.289 174.272 175.510 0.084 0.000 1.844 96 N CA -0.488 52.523 53.050 -0.065 0.000 0.886 96 N CB -0.406 38.039 38.487 -0.070 0.000 1.366 96 N HN 0.391 nan 8.380 nan 0.000 0.491 97 F N 0.589 120.628 119.950 0.149 0.000 2.390 97 F HA 0.471 5.001 4.527 0.006 0.000 0.307 97 F C 1.989 177.837 175.800 0.081 0.000 1.227 97 F CA -0.567 57.505 58.000 0.119 0.000 1.179 97 F CB 0.532 39.532 39.000 0.001 0.000 1.280 97 F HN 0.086 nan 8.300 nan 0.000 0.548 98 G N 0.568 109.544 108.800 0.292 0.000 2.614 98 G HA2 0.272 4.236 3.960 0.006 0.000 0.239 98 G HA3 0.272 4.236 3.960 0.006 0.000 0.239 98 G C -2.737 172.247 174.900 0.140 0.000 1.240 98 G CA -1.105 44.088 45.100 0.155 0.000 0.842 98 G HN 0.246 nan 8.290 nan 0.000 0.584 99 P HA 0.137 nan 4.420 nan 0.000 0.262 99 P C 1.044 178.420 177.300 0.126 0.000 1.182 99 P CA 1.597 64.772 63.100 0.125 0.000 0.761 99 P CB 0.789 32.581 31.700 0.155 0.000 0.795 100 G N 2.754 111.623 108.800 0.115 0.000 2.205 100 G HA2 -0.371 3.593 3.960 0.006 0.000 0.261 100 G HA3 -0.371 3.593 3.960 0.006 0.000 0.261 100 G C 1.238 176.173 174.900 0.059 0.000 0.980 100 G CA 0.563 45.718 45.100 0.091 0.000 0.632 100 G HN 0.672 nan 8.290 nan 0.000 0.533 101 A N 0.117 122.972 122.820 0.058 0.000 1.908 101 A HA 0.223 4.547 4.320 0.006 0.000 0.218 101 A C 2.384 179.953 177.584 -0.025 0.000 1.181 101 A CA 1.940 53.964 52.037 -0.022 0.000 0.627 101 A CB -0.366 18.592 19.000 -0.070 0.000 0.818 101 A HN 0.898 nan 8.150 nan 0.000 0.445 102 L N -0.668 120.598 121.223 0.072 0.000 2.141 102 L HA -0.165 4.178 4.340 0.006 0.000 0.209 102 L C 1.782 178.719 176.870 0.112 0.000 1.094 102 L CA 1.688 56.574 54.840 0.078 0.000 0.763 102 L CB -0.510 41.587 42.059 0.062 0.000 0.908 102 L HN 0.365 nan 8.230 nan 0.000 0.437 103 D N -0.191 120.266 120.400 0.094 0.000 2.117 103 D HA -0.165 4.479 4.640 0.006 0.000 0.198 103 D C 2.228 178.549 176.300 0.035 0.000 0.982 103 D CA 1.038 55.087 54.000 0.082 0.000 0.828 103 D CB -0.100 40.745 40.800 0.075 0.000 0.967 103 D HN 0.246 nan 8.370 nan 0.000 0.464 104 R N -0.143 120.367 120.500 0.016 0.000 2.152 104 R HA 0.051 4.394 4.340 0.006 0.000 0.232 104 R C 2.185 178.476 176.300 -0.016 0.000 1.117 104 R CA 0.628 56.719 56.100 -0.014 0.000 0.981 104 R CB -0.166 30.117 30.300 -0.028 0.000 0.870 104 R HN 0.258 nan 8.270 nan 0.000 0.451 105 M N -0.826 118.787 119.600 0.022 0.000 2.557 105 M HA 0.034 4.518 4.480 0.006 0.000 0.259 105 M C 0.964 177.290 176.300 0.044 0.000 1.086 105 M CA 1.145 56.493 55.300 0.081 0.000 1.096 105 M CB 0.493 33.203 32.600 0.183 0.000 1.424 105 M HN 0.476 nan 8.290 nan 0.000 0.488 106 G N 0.211 108.983 108.800 -0.048 0.000 2.144 106 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 106 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 106 G C -0.187 174.459 174.900 -0.423 0.000 0.988 106 G CA -0.663 44.265 45.100 -0.287 0.000 0.659 106 G HN 0.414 nan 8.290 nan 0.000 0.522 107 F N 2.789 122.801 119.950 0.103 0.000 2.389 107 F HA 0.430 4.960 4.527 0.006 0.000 0.327 107 F C 1.257 177.154 175.800 0.162 0.000 1.204 107 F CA -0.121 58.001 58.000 0.204 0.000 1.209 107 F CB 0.586 39.673 39.000 0.145 0.000 1.460 107 F HN 0.207 nan 8.300 nan 0.000 0.537 108 T N -2.902 111.805 114.554 0.255 0.000 2.813 108 T HA -0.097 4.257 4.350 0.006 0.000 0.297 108 T C 1.270 176.155 174.700 0.307 0.000 1.036 108 T CA -0.632 61.610 62.100 0.236 0.000 1.044 108 T CB 0.968 69.929 68.868 0.155 0.000 0.993 108 T HN 0.679 nan 8.240 nan 0.000 0.535 109 W N 1.235 122.596 121.300 0.101 0.000 2.342 109 W HA -0.201 4.463 4.660 0.006 0.000 0.297 109 W C 1.444 178.011 176.519 0.080 0.000 1.213 109 W CA 1.534 58.927 57.345 0.081 0.000 1.251 109 W CB -0.091 29.403 29.460 0.057 0.000 1.136 109 W HN 0.823 nan 8.180 nan 0.000 0.526 110 E N -0.143 120.034 120.200 -0.037 0.000 2.051 110 E HA -0.277 4.077 4.350 0.006 0.000 0.192 110 E C 1.789 178.322 176.600 -0.111 0.000 0.991 110 E CA 2.024 58.329 56.400 -0.158 0.000 0.799 110 E CB -1.216 28.478 29.700 -0.010 0.000 0.748 110 E HN 0.374 nan 8.360 nan 0.000 0.449 111 Y N 0.540 120.776 120.300 -0.106 0.000 2.263 111 Y HA -0.057 4.496 4.550 0.006 0.000 0.292 111 Y C 1.810 177.679 175.900 -0.052 0.000 1.130 111 Y CA 0.975 59.025 58.100 -0.084 0.000 1.179 111 Y CB -0.159 38.250 38.460 -0.085 0.000 0.998 111 Y HN -0.005 nan 8.280 nan 0.000 0.532 112 I N -0.020 120.494 120.570 -0.094 0.000 2.226 112 I HA -0.371 3.803 4.170 0.006 0.000 0.245 112 I C 2.365 178.306 176.117 -0.293 0.000 1.100 112 I CA 1.601 62.832 61.300 -0.116 0.000 1.374 112 I CB -0.430 37.650 38.000 0.135 0.000 1.057 112 I HN 0.294 nan 8.210 nan 0.000 0.413 113 Q N 0.185 119.674 119.800 -0.518 0.000 2.124 113 Q HA -0.268 4.076 4.340 0.006 0.000 0.202 113 Q C 2.155 177.965 176.000 -0.316 0.000 0.977 113 Q CA 1.570 57.047 55.803 -0.543 0.000 0.850 113 Q CB -0.135 28.153 28.738 -0.750 0.000 0.901 113 Q HN 0.497 nan 8.270 nan 0.000 0.429 114 E N 0.625 120.652 120.200 -0.288 0.000 2.038 114 E HA -0.207 4.146 4.350 0.006 0.000 0.195 114 E C 1.989 178.453 176.600 -0.226 0.000 1.000 114 E CA 0.880 57.153 56.400 -0.212 0.000 0.803 114 E CB -0.018 29.588 29.700 -0.157 0.000 0.750 114 E HN 0.301 nan 8.360 nan 0.000 0.448 115 L N 0.099 121.122 121.223 -0.333 0.000 2.046 115 L HA -0.123 4.220 4.340 0.006 0.000 0.208 115 L C 1.169 177.957 176.870 -0.138 0.000 1.077 115 L CA 0.714 55.405 54.840 -0.249 0.000 0.747 115 L CB -0.091 41.799 42.059 -0.282 0.000 0.896 115 L HN 0.098 nan 8.230 nan 0.000 0.432 116 N N -1.489 117.131 118.700 -0.133 0.000 2.629 116 N HA 0.170 4.914 4.740 0.006 0.000 0.277 116 N C -2.337 173.121 175.510 -0.087 0.000 1.188 116 N CA -1.344 51.658 53.050 -0.081 0.000 0.835 116 N CB 1.540 40.004 38.487 -0.040 0.000 1.420 116 N HN -0.273 nan 8.380 nan 0.000 0.542 117 P HA 0.101 nan 4.420 nan 0.000 0.234 117 P C 0.744 178.031 177.300 -0.022 0.000 1.167 117 P CA 0.757 63.813 63.100 -0.073 0.000 0.763 117 P CB 0.440 32.103 31.700 -0.062 0.000 0.835 118 R N -1.304 119.190 120.500 -0.010 0.000 2.265 118 R HA 0.163 4.507 4.340 0.006 0.000 0.194 118 R C 0.514 176.839 176.300 0.043 0.000 0.931 118 R CA -0.100 56.004 56.100 0.007 0.000 1.032 118 R CB 0.073 30.363 30.300 -0.017 0.000 0.980 118 R HN 0.072 nan 8.270 nan 0.000 0.497 119 V N 1.800 121.753 119.914 0.065 0.000 2.686 119 V HA 0.197 4.321 4.120 0.006 0.000 0.295 119 V C -0.124 176.097 176.094 0.210 0.000 1.055 119 V CA -0.171 62.192 62.300 0.105 0.000 1.050 119 V CB 0.908 32.788 31.823 0.096 0.000 0.984 119 V HN 0.051 nan 8.190 nan 0.000 0.482 120 I N 6.656 127.316 120.570 0.150 0.000 2.359 120 I HA 0.333 4.507 4.170 0.006 0.000 0.294 120 I C -0.510 175.666 176.117 0.099 0.000 0.987 120 I CA -0.484 60.888 61.300 0.120 0.000 1.225 120 I CB 1.618 39.642 38.000 0.039 0.000 1.366 120 I HN 0.452 nan 8.210 nan 0.000 0.466 121 L N 7.454 128.682 121.223 0.009 0.000 2.272 121 L HA 0.750 5.093 4.340 0.006 0.000 0.289 121 L C -0.279 176.522 176.870 -0.114 0.000 1.032 121 L CA -0.075 54.756 54.840 -0.015 0.000 0.810 121 L CB 0.970 43.035 42.059 0.011 0.000 1.205 121 L HN 0.666 nan 8.230 nan 0.000 0.422 122 A N 3.689 126.483 122.820 -0.043 0.000 2.343 122 A HA 0.864 5.188 4.320 0.006 0.000 0.316 122 A C -0.671 176.889 177.584 -0.039 0.000 1.104 122 A CA -0.449 51.556 52.037 -0.053 0.000 0.768 122 A CB 1.103 20.087 19.000 -0.028 0.000 1.213 122 A HN 0.673 nan 8.150 nan 0.000 0.456 123 S N 0.435 116.103 115.700 -0.052 0.000 2.536 123 S HA 0.627 5.101 4.470 0.006 0.000 0.287 123 S C -0.729 173.847 174.600 -0.040 0.000 1.101 123 S CA -0.503 57.672 58.200 -0.043 0.000 0.950 123 S CB 1.814 64.990 63.200 -0.040 0.000 1.056 123 S HN 0.642 nan 8.310 nan 0.000 0.481 124 V N 3.895 123.786 119.914 -0.038 0.000 2.398 124 V HA 0.567 4.691 4.120 0.006 0.000 0.286 124 V C -0.235 175.833 176.094 -0.043 0.000 1.026 124 V CA -0.588 61.686 62.300 -0.044 0.000 0.868 124 V CB 1.399 33.194 31.823 -0.047 0.000 0.982 124 V HN 0.683 nan 8.190 nan 0.000 0.443 125 K N 2.517 122.885 120.400 -0.053 0.000 2.395 125 K HA 0.545 4.869 4.320 0.006 0.000 0.245 125 K C 1.162 177.701 176.600 -0.100 0.000 1.017 125 K CA -0.247 56.011 56.287 -0.048 0.000 0.852 125 K CB 2.010 34.499 32.500 -0.018 0.000 1.311 125 K HN 0.593 nan 8.250 nan 0.000 0.452 126 G N 0.048 108.788 108.800 -0.099 0.000 2.404 126 G HA2 -0.123 3.840 3.960 0.006 0.000 0.215 126 G HA3 -0.123 3.840 3.960 0.006 0.000 0.215 126 G C -0.096 174.536 174.900 -0.447 0.000 1.174 126 G CA 1.285 46.248 45.100 -0.229 0.000 0.780 126 G HN 0.403 nan 8.290 nan 0.000 0.537 127 Y N -0.777 119.419 120.300 -0.174 0.000 2.570 127 Y HA 0.649 5.202 4.550 0.005 0.000 0.345 127 Y C 0.486 176.289 175.900 -0.162 0.000 1.014 127 Y CA -1.090 56.852 58.100 -0.264 0.000 1.063 127 Y CB 1.742 39.934 38.460 -0.447 0.000 1.272 127 Y HN 0.239 nan 8.280 nan 0.000 0.477 128 A N 1.053 123.903 122.820 0.051 0.000 2.425 128 A HA 0.152 4.476 4.320 0.006 0.000 0.242 128 A C 0.074 177.698 177.584 0.066 0.000 1.077 128 A CA -0.455 51.616 52.037 0.056 0.000 0.781 128 A CB 0.056 19.105 19.000 0.081 0.000 1.020 128 A HN 0.798 nan 8.150 nan 0.000 0.494 129 E N 0.123 120.338 120.200 0.024 0.000 2.417 129 E HA 0.345 4.699 4.350 0.006 0.000 0.261 129 E C 1.185 177.799 176.600 0.022 0.000 1.000 129 E CA 1.014 57.417 56.400 0.005 0.000 0.919 129 E CB 0.035 29.735 29.700 -0.000 0.000 0.955 129 E HN 1.334 nan 8.360 nan 0.000 0.455 130 G N 3.737 112.540 108.800 0.004 0.000 2.213 130 G HA2 -0.257 3.707 3.960 0.006 0.000 0.236 130 G HA3 -0.257 3.707 3.960 0.006 0.000 0.236 130 G C 0.181 175.092 174.900 0.017 0.000 0.991 130 G CA 0.194 45.299 45.100 0.009 0.000 0.629 130 G HN 0.748 nan 8.290 nan 0.000 0.517 131 H N 1.098 120.135 119.070 -0.056 0.000 2.690 131 H HA 0.549 5.108 4.556 0.006 0.000 0.365 131 H C 1.796 177.052 175.328 -0.121 0.000 1.142 131 H CA 0.700 56.714 56.048 -0.058 0.000 1.417 131 H CB 1.375 31.136 29.762 -0.002 0.000 1.446 131 H HN 0.298 nan 8.280 nan 0.000 0.599 132 A N 4.127 126.906 122.820 -0.068 0.000 1.978 132 A HA -0.211 4.113 4.320 0.006 0.000 0.220 132 A C 1.432 179.006 177.584 -0.018 0.000 1.170 132 A CA 1.546 53.562 52.037 -0.034 0.000 0.636 132 A CB -0.089 18.856 19.000 -0.091 0.000 0.810 132 A HN 0.728 nan 8.150 nan 0.000 0.448 133 N N -0.085 118.610 118.700 -0.008 0.000 2.279 133 N HA 0.068 4.811 4.740 0.006 0.000 0.226 133 N C 1.078 176.373 175.510 -0.359 0.000 1.126 133 N CA 0.710 53.511 53.050 -0.414 0.000 0.846 133 N CB 0.187 37.929 38.487 -1.242 0.000 1.050 133 N HN 0.853 nan 8.380 nan 0.000 0.502 134 E N -0.015 120.049 120.200 -0.227 0.000 2.209 134 E HA -0.192 4.161 4.350 0.006 0.000 0.196 134 E C 0.462 176.917 176.600 -0.242 0.000 0.993 134 E CA 1.252 57.517 56.400 -0.225 0.000 0.819 134 E CB -0.154 29.372 29.700 -0.290 0.000 0.745 134 E HN 0.367 nan 8.360 nan 0.000 0.477 135 H N 0.151 119.231 119.070 0.016 0.000 2.539 135 H HA 0.241 4.800 4.556 0.006 0.000 0.269 135 H C 0.431 175.780 175.328 0.034 0.000 0.980 135 H CA 0.080 56.144 56.048 0.026 0.000 1.152 135 H CB 0.086 29.857 29.762 0.015 0.000 1.407 135 H HN 0.182 nan 8.280 nan 0.000 0.564 136 L N 1.679 122.967 121.223 0.109 0.000 2.397 136 L HA 0.117 4.461 4.340 0.006 0.000 0.271 136 L C 0.563 177.501 176.870 0.114 0.000 1.148 136 L CA -0.081 54.828 54.840 0.115 0.000 0.825 136 L CB 0.910 43.033 42.059 0.106 0.000 1.117 136 L HN -0.123 nan 8.230 nan 0.000 0.456 137 K N 2.458 122.904 120.400 0.076 0.000 2.276 137 K HA 0.427 4.751 4.320 0.006 0.000 0.285 137 K C -0.953 175.604 176.600 -0.073 0.000 1.062 137 K CA -0.358 55.920 56.287 -0.015 0.000 0.918 137 K CB 1.394 33.893 32.500 -0.003 0.000 1.055 137 K HN 0.262 nan 8.250 nan 0.000 0.477 138 V N 4.379 124.176 119.914 -0.196 0.000 2.604 138 V HA 0.376 4.500 4.120 0.006 0.000 0.305 138 V C -0.898 174.978 176.094 -0.363 0.000 1.043 138 V CA -0.931 61.273 62.300 -0.160 0.000 0.888 138 V CB 0.986 32.736 31.823 -0.121 0.000 0.995 138 V HN 0.584 nan 8.190 nan 0.000 0.429 139 Y N 0.713 121.018 120.300 0.008 0.000 2.631 139 Y HA 0.407 4.960 4.550 0.005 0.000 0.328 139 Y C 1.369 177.259 175.900 -0.017 0.000 1.118 139 Y CA -0.602 57.499 58.100 0.002 0.000 1.206 139 Y CB 0.875 39.341 38.460 0.010 0.000 1.337 139 Y HN 0.688 nan 8.280 nan 0.000 0.515 140 E N 1.012 121.309 120.200 0.161 0.000 2.072 140 E HA -0.304 4.049 4.350 0.006 0.000 0.218 140 E C 1.263 177.889 176.600 0.044 0.000 1.051 140 E CA 2.624 59.067 56.400 0.072 0.000 0.880 140 E CB -0.281 29.460 29.700 0.069 0.000 0.783 140 E HN 0.692 nan 8.360 nan 0.000 0.473 141 N N -0.539 118.191 118.700 0.051 0.000 2.270 141 N HA -0.083 4.661 4.740 0.006 0.000 0.181 141 N C 1.845 177.373 175.510 0.031 0.000 1.016 141 N CA 1.191 54.258 53.050 0.028 0.000 0.870 141 N CB -0.244 38.253 38.487 0.017 0.000 0.979 141 N HN 0.113 nan 8.380 nan 0.000 0.431 142 V N 1.416 121.364 119.914 0.058 0.000 2.343 142 V HA -0.199 3.925 4.120 0.006 0.000 0.247 142 V C 2.401 178.498 176.094 0.005 0.000 1.051 142 V CA 1.818 64.152 62.300 0.057 0.000 1.036 142 V CB -0.984 30.903 31.823 0.107 0.000 0.654 142 V HN 0.286 nan 8.190 nan 0.000 0.451 143 A N -0.837 121.962 122.820 -0.035 0.000 1.898 143 A HA -0.255 4.069 4.320 0.006 0.000 0.216 143 A C 2.197 179.735 177.584 -0.077 0.000 1.181 143 A CA 1.706 53.676 52.037 -0.111 0.000 0.620 143 A CB -0.460 18.462 19.000 -0.130 0.000 0.819 143 A HN 0.612 nan 8.150 nan 0.000 0.442 144 Q N -0.916 118.863 119.800 -0.035 0.000 2.135 144 Q HA -0.213 4.130 4.340 0.006 0.000 0.204 144 Q C 2.315 178.310 176.000 -0.008 0.000 0.981 144 Q CA 1.729 57.519 55.803 -0.021 0.000 0.856 144 Q CB -0.476 28.258 28.738 -0.007 0.000 0.902 144 Q HN 0.772 nan 8.270 nan 0.000 0.425 145 C N 0.269 119.572 119.300 0.004 0.000 2.446 145 C HA -0.095 4.369 4.460 0.006 0.000 0.277 145 C C 3.170 178.177 174.990 0.028 0.000 1.275 145 C CA 1.073 60.105 59.018 0.023 0.000 1.727 145 C CB -1.001 26.760 27.740 0.036 0.000 2.010 145 C HN 0.661 nan 8.230 nan 0.000 0.486 146 S N 0.878 116.585 115.700 0.012 0.000 2.402 146 S HA -0.026 4.448 4.470 0.006 0.000 0.229 146 S C 1.721 176.326 174.600 0.008 0.000 1.021 146 S CA 1.672 59.886 58.200 0.025 0.000 0.974 146 S CB -0.563 62.594 63.200 -0.071 0.000 0.800 146 S HN 0.614 nan 8.310 nan 0.000 0.484 147 G N -0.641 108.142 108.800 -0.027 0.000 3.126 147 G HA2 0.481 4.444 3.960 0.006 0.000 0.224 147 G HA3 0.481 4.444 3.960 0.006 0.000 0.224 147 G C 0.956 175.857 174.900 0.002 0.000 1.142 147 G CA -0.006 45.078 45.100 -0.026 0.000 0.759 147 G HN 1.341 nan 8.290 nan 0.000 0.550 148 G N -0.777 108.033 108.800 0.017 0.000 2.194 148 G HA2 -0.068 3.895 3.960 0.006 0.000 0.236 148 G HA3 -0.068 3.895 3.960 0.006 0.000 0.236 148 G C 1.380 176.297 174.900 0.029 0.000 0.987 148 G CA 0.939 46.057 45.100 0.030 0.000 0.635 148 G HN 1.055 nan 8.290 nan 0.000 0.520 149 A N 0.670 123.499 122.820 0.015 0.000 1.873 149 A HA 0.493 4.816 4.320 0.006 0.000 0.215 149 A C 2.831 180.425 177.584 0.016 0.000 1.186 149 A CA 2.775 54.819 52.037 0.012 0.000 0.616 149 A CB -0.928 18.072 19.000 -0.001 0.000 0.823 149 A HN 1.747 nan 8.150 nan 0.000 0.442 150 A N -0.015 122.815 122.820 0.017 0.000 1.902 150 A HA 0.135 4.458 4.320 0.006 0.000 0.217 150 A C 2.492 180.096 177.584 0.032 0.000 1.181 150 A CA 2.162 54.212 52.037 0.020 0.000 0.623 150 A CB -1.055 17.957 19.000 0.021 0.000 0.818 150 A HN 1.105 nan 8.150 nan 0.000 0.443 151 A N -0.566 122.278 122.820 0.041 0.000 1.972 151 A HA -0.057 4.266 4.320 0.006 0.000 0.219 151 A C 2.127 179.753 177.584 0.071 0.000 1.169 151 A CA 2.259 54.330 52.037 0.055 0.000 0.635 151 A CB -0.955 18.079 19.000 0.057 0.000 0.810 151 A HN 0.863 nan 8.150 nan 0.000 0.446 152 T N -4.127 110.467 114.554 0.067 0.000 3.134 152 T HA 0.309 4.663 4.350 0.006 0.000 0.260 152 T C 0.180 174.913 174.700 0.054 0.000 1.027 152 T CA 0.281 62.435 62.100 0.089 0.000 0.913 152 T CB -0.019 68.909 68.868 0.101 0.000 1.046 152 T HN 0.099 nan 8.240 nan 0.000 0.553 153 T N 1.488 116.057 114.554 0.024 0.000 2.824 153 T HA 0.705 5.059 4.350 0.006 0.000 0.282 153 T C 0.465 175.149 174.700 -0.026 0.000 0.993 153 T CA 0.145 62.234 62.100 -0.018 0.000 0.967 153 T CB 1.347 70.203 68.868 -0.020 0.000 0.960 153 T HN 0.768 nan 8.240 nan 0.000 0.441 154 G N 2.332 111.078 108.800 -0.090 0.000 2.378 154 G HA2 0.036 4.000 3.960 0.006 0.000 0.198 154 G HA3 0.036 4.000 3.960 0.006 0.000 0.198 154 G C -1.506 173.259 174.900 -0.224 0.000 1.223 154 G CA -0.939 44.119 45.100 -0.070 0.000 1.088 154 G HN 0.562 nan 8.290 nan 0.000 0.530 155 F N 0.416 120.264 119.950 -0.170 0.000 2.507 155 F HA 0.559 5.089 4.527 0.004 0.000 0.327 155 F C 1.433 177.079 175.800 -0.256 0.000 1.068 155 F CA 0.154 57.925 58.000 -0.383 0.000 0.965 155 F CB 1.344 39.945 39.000 -0.665 0.000 1.192 155 F HN 0.750 nan 8.300 nan 0.000 0.476 156 W N -0.099 121.356 121.300 0.259 0.000 2.392 156 W HA -0.079 4.583 4.660 0.004 0.000 0.279 156 W C 0.972 177.569 176.519 0.131 0.000 1.225 156 W CA 1.091 58.529 57.345 0.154 0.000 1.233 156 W CB -0.799 28.735 29.460 0.123 0.000 1.122 156 W HN 0.409 nan 8.180 nan 0.000 0.561 157 D N -0.355 119.970 120.400 -0.125 0.000 2.388 157 D HA 0.301 4.944 4.640 0.006 0.000 0.221 157 D C 0.779 177.060 176.300 -0.032 0.000 1.133 157 D CA 0.173 54.178 54.000 0.008 0.000 0.831 157 D CB -0.254 40.558 40.800 0.020 0.000 0.962 157 D HN 0.173 nan 8.370 nan 0.000 0.502 158 G N 0.318 109.102 108.800 -0.026 0.000 3.105 158 G HA2 0.615 4.578 3.960 0.006 0.000 0.277 158 G HA3 0.615 4.578 3.960 0.006 0.000 0.277 158 G C -2.888 172.026 174.900 0.023 0.000 1.375 158 G CA -1.397 43.697 45.100 -0.011 0.000 0.962 158 G HN -0.055 nan 8.290 nan 0.000 0.541 159 P HA 0.368 nan 4.420 nan 0.000 0.276 159 P C -2.769 174.551 177.300 0.033 0.000 1.261 159 P CA -1.434 61.681 63.100 0.026 0.000 0.800 159 P CB 0.449 32.158 31.700 0.016 0.000 1.066 160 P HA 0.070 nan 4.420 nan 0.000 0.265 160 P C -0.450 176.863 177.300 0.022 0.000 1.187 160 P CA 0.861 63.981 63.100 0.033 0.000 0.766 160 P CB -0.049 31.671 31.700 0.034 0.000 0.820 161 T N 1.860 116.424 114.554 0.017 0.000 2.848 161 T HA 0.401 4.755 4.350 0.006 0.000 0.285 161 T C -0.037 174.664 174.700 0.000 0.000 0.995 161 T CA -0.669 61.435 62.100 0.007 0.000 0.970 161 T CB 1.004 69.876 68.868 0.008 0.000 0.976 161 T HN 0.284 nan 8.240 nan 0.000 0.441 162 V N 1.798 121.710 119.914 -0.003 0.000 2.775 162 V HA 0.614 4.738 4.120 0.006 0.000 0.299 162 V C 0.253 176.339 176.094 -0.013 0.000 1.062 162 V CA -0.404 61.892 62.300 -0.006 0.000 1.063 162 V CB 0.963 32.783 31.823 -0.005 0.000 0.994 162 V HN 0.823 nan 8.190 nan 0.000 0.483 163 S N 3.237 118.929 115.700 -0.014 0.000 2.562 163 S HA 0.510 4.983 4.470 0.006 0.000 0.275 163 S C 1.315 175.905 174.600 -0.016 0.000 1.281 163 S CA 0.109 58.297 58.200 -0.020 0.000 1.045 163 S CB 1.389 64.577 63.200 -0.020 0.000 0.962 163 S HN 1.244 nan 8.310 nan 0.000 0.503 164 G N 1.580 110.367 108.800 -0.021 0.000 2.443 164 G HA2 0.124 4.087 3.960 0.006 0.000 0.219 164 G HA3 0.124 4.087 3.960 0.006 0.000 0.219 164 G C 0.536 175.431 174.900 -0.008 0.000 1.131 164 G CA 0.483 45.573 45.100 -0.017 0.000 0.775 164 G HN 0.905 nan 8.290 nan 0.000 0.547 165 A N 0.206 123.021 122.820 -0.009 0.000 2.425 165 A HA 0.625 4.949 4.320 0.006 0.000 0.249 165 A C 0.848 178.442 177.584 0.016 0.000 1.084 165 A CA 0.346 52.385 52.037 0.002 0.000 0.781 165 A CB 0.513 19.508 19.000 -0.007 0.000 1.019 165 A HN 0.929 nan 8.150 nan 0.000 0.490 166 A N 2.921 125.764 122.820 0.038 0.000 3.037 166 A HA 0.428 4.751 4.320 0.006 0.000 0.272 166 A C 1.012 178.623 177.584 0.044 0.000 1.723 166 A CA -0.376 51.693 52.037 0.053 0.000 1.413 166 A CB -0.901 18.159 19.000 0.101 0.000 1.112 166 A HN 0.852 nan 8.150 nan 0.000 0.606 167 L N 0.723 121.960 121.223 0.023 0.000 2.127 167 L HA -0.160 4.184 4.340 0.006 0.000 0.211 167 L C 2.598 179.465 176.870 -0.004 0.000 1.089 167 L CA 1.520 56.367 54.840 0.012 0.000 0.757 167 L CB -0.382 41.676 42.059 -0.002 0.000 0.899 167 L HN 0.656 nan 8.230 nan 0.000 0.434 168 G N -0.993 107.804 108.800 -0.006 0.000 2.417 168 G HA2 -0.134 3.829 3.960 0.006 0.000 0.212 168 G HA3 -0.134 3.829 3.960 0.006 0.000 0.212 168 G C 1.171 176.062 174.900 -0.016 0.000 1.187 168 G CA 0.405 45.487 45.100 -0.030 0.000 0.804 168 G HN 0.218 nan 8.290 nan 0.000 0.534 169 D N 0.177 120.591 120.400 0.023 0.000 2.429 169 D HA 0.034 4.677 4.640 0.006 0.000 0.242 169 D C 2.803 179.149 176.300 0.077 0.000 1.076 169 D CA 0.705 54.727 54.000 0.037 0.000 0.955 169 D CB -0.050 40.781 40.800 0.052 0.000 1.076 169 D HN 0.120 nan 8.370 nan 0.000 0.448 170 S N 1.117 116.897 115.700 0.133 0.000 2.383 170 S HA -0.201 4.272 4.470 0.006 0.000 0.229 170 S C 1.659 176.328 174.600 0.115 0.000 1.030 170 S CA 1.251 59.544 58.200 0.156 0.000 1.002 170 S CB -0.344 62.961 63.200 0.175 0.000 0.829 170 S HN 0.219 nan 8.310 nan 0.000 0.467 171 N N 1.291 120.054 118.700 0.105 0.000 2.104 171 N HA -0.077 4.666 4.740 0.006 0.000 0.190 171 N C 1.620 177.259 175.510 0.214 0.000 1.024 171 N CA 1.872 55.011 53.050 0.150 0.000 0.853 171 N CB -0.406 38.148 38.487 0.113 0.000 1.008 171 N HN 0.218 nan 8.380 nan 0.000 0.424 172 S N -0.978 114.776 115.700 0.089 0.000 2.382 172 S HA -0.005 4.469 4.470 0.006 0.000 0.228 172 S C 1.931 176.585 174.600 0.089 0.000 1.027 172 S CA 1.072 59.299 58.200 0.045 0.000 0.991 172 S CB -0.900 62.281 63.200 -0.031 0.000 0.823 172 S HN 0.632 nan 8.310 nan 0.000 0.469 173 G N 1.939 110.787 108.800 0.081 0.000 2.418 173 G HA2 -0.180 3.784 3.960 0.006 0.000 0.217 173 G HA3 -0.180 3.784 3.960 0.006 0.000 0.217 173 G C 1.352 176.301 174.900 0.082 0.000 1.158 173 G CA 0.863 46.005 45.100 0.070 0.000 0.771 173 G HN 0.304 nan 8.290 nan 0.000 0.545 174 M N 0.149 119.812 119.600 0.105 0.000 2.175 174 M HA 0.007 4.491 4.480 0.006 0.000 0.264 174 M C 2.181 178.505 176.300 0.041 0.000 1.063 174 M CA 1.158 56.508 55.300 0.083 0.000 1.119 174 M CB -1.351 31.295 32.600 0.077 0.000 1.377 174 M HN 0.309 nan 8.290 nan 0.000 0.415 175 H N -0.099 118.986 119.070 0.025 0.000 2.353 175 H HA -0.124 4.436 4.556 0.006 0.000 0.300 175 H C 1.899 177.226 175.328 -0.000 0.000 1.090 175 H CA 1.623 57.677 56.048 0.010 0.000 1.327 175 H CB -0.279 29.483 29.762 -0.001 0.000 1.383 175 H HN 0.154 nan 8.280 nan 0.000 0.508 176 L N 0.025 121.318 121.223 0.116 0.000 2.083 176 L HA -0.160 4.183 4.340 0.006 0.000 0.209 176 L C 2.333 179.217 176.870 0.023 0.000 1.083 176 L CA 1.484 56.353 54.840 0.048 0.000 0.752 176 L CB -0.497 41.577 42.059 0.025 0.000 0.899 176 L HN 0.332 nan 8.230 nan 0.000 0.433 177 M N -1.222 118.392 119.600 0.024 0.000 2.149 177 M HA -0.252 4.232 4.480 0.006 0.000 0.261 177 M C 2.116 178.408 176.300 -0.014 0.000 1.064 177 M CA 1.891 57.194 55.300 0.005 0.000 1.102 177 M CB -0.153 32.459 32.600 0.020 0.000 1.369 177 M HN 0.314 nan 8.290 nan 0.000 0.408 178 I N -0.501 120.058 120.570 -0.017 0.000 2.179 178 I HA -0.207 3.966 4.170 0.006 0.000 0.242 178 I C 2.516 178.625 176.117 -0.013 0.000 1.088 178 I CA 1.389 62.671 61.300 -0.030 0.000 1.357 178 I CB -1.149 36.824 38.000 -0.046 0.000 1.051 178 I HN 0.448 nan 8.210 nan 0.000 0.409 179 G N 1.301 110.102 108.800 0.000 0.000 2.446 179 G HA2 -0.217 3.747 3.960 0.006 0.000 0.217 179 G HA3 -0.217 3.747 3.960 0.006 0.000 0.217 179 G C 1.702 176.593 174.900 -0.015 0.000 1.168 179 G CA 0.742 45.839 45.100 -0.005 0.000 0.771 179 G HN 0.303 nan 8.290 nan 0.000 0.551 180 I N 0.366 120.927 120.570 -0.015 0.000 2.127 180 I HA -0.166 4.008 4.170 0.006 0.000 0.241 180 I C 2.758 178.869 176.117 -0.011 0.000 1.075 180 I CA 0.828 62.118 61.300 -0.016 0.000 1.334 180 I CB -0.245 37.746 38.000 -0.015 0.000 1.040 180 I HN 0.123 nan 8.210 nan 0.000 0.405 181 L N 0.360 121.574 121.223 -0.015 0.000 2.083 181 L HA -0.217 4.127 4.340 0.006 0.000 0.209 181 L C 2.816 179.687 176.870 0.001 0.000 1.083 181 L CA 1.298 56.130 54.840 -0.012 0.000 0.752 181 L CB -0.736 41.304 42.059 -0.031 0.000 0.899 181 L HN 0.264 nan 8.230 nan 0.000 0.433 182 A N 0.012 122.831 122.820 -0.003 0.000 1.902 182 A HA -0.163 4.161 4.320 0.006 0.000 0.217 182 A C 2.530 180.122 177.584 0.015 0.000 1.181 182 A CA 1.716 53.756 52.037 0.005 0.000 0.623 182 A CB -0.678 18.322 19.000 -0.001 0.000 0.818 182 A HN 0.398 nan 8.150 nan 0.000 0.443 183 A N -0.390 122.434 122.820 0.007 0.000 1.930 183 A HA 0.009 4.333 4.320 0.006 0.000 0.217 183 A C 2.132 179.731 177.584 0.025 0.000 1.175 183 A CA 1.361 53.404 52.037 0.011 0.000 0.627 183 A CB -0.555 18.441 19.000 -0.007 0.000 0.815 183 A HN 0.468 nan 8.150 nan 0.000 0.443 184 L N -0.920 120.319 121.223 0.027 0.000 2.131 184 L HA -0.192 4.152 4.340 0.006 0.000 0.210 184 L C 2.635 179.586 176.870 0.135 0.000 1.092 184 L CA 1.655 56.522 54.840 0.046 0.000 0.759 184 L CB -0.335 41.750 42.059 0.044 0.000 0.903 184 L HN 0.438 nan 8.230 nan 0.000 0.435 185 E N 0.918 121.188 120.200 0.116 0.000 2.047 185 E HA -0.189 4.164 4.350 0.006 0.000 0.191 185 E C 2.025 178.707 176.600 0.137 0.000 0.987 185 E CA 1.336 57.819 56.400 0.138 0.000 0.799 185 E CB -0.187 29.544 29.700 0.051 0.000 0.752 185 E HN 0.545 nan 8.360 nan 0.000 0.449 186 I N -0.998 119.620 120.570 0.081 0.000 2.286 186 I HA -0.153 4.021 4.170 0.006 0.000 0.248 186 I C 2.592 178.750 176.117 0.068 0.000 1.115 186 I CA 1.247 62.587 61.300 0.067 0.000 1.392 186 I CB -0.485 37.542 38.000 0.045 0.000 1.065 186 I HN -0.034 nan 8.210 nan 0.000 0.418 187 R N 0.716 121.244 120.500 0.047 0.000 2.127 187 R HA -0.211 4.133 4.340 0.006 0.000 0.238 187 R C 2.236 178.510 176.300 -0.043 0.000 1.134 187 R CA 1.755 57.850 56.100 -0.009 0.000 0.975 187 R CB -0.429 29.838 30.300 -0.053 0.000 0.865 187 R HN 0.495 nan 8.270 nan 0.000 0.447 188 H N -0.554 118.519 119.070 0.006 0.000 2.421 188 H HA -0.079 4.480 4.556 0.006 0.000 0.298 188 H C 1.788 177.119 175.328 0.004 0.000 1.087 188 H CA 1.954 58.004 56.048 0.002 0.000 1.330 188 H CB 0.251 30.012 29.762 -0.003 0.000 1.388 188 H HN 0.165 nan 8.280 nan 0.000 0.526 189 K N -0.877 119.594 120.400 0.119 0.000 2.099 189 K HA -0.019 4.304 4.320 0.006 0.000 0.203 189 K C 2.295 178.921 176.600 0.043 0.000 1.047 189 K CA 1.470 57.798 56.287 0.069 0.000 0.963 189 K CB 0.217 32.751 32.500 0.056 0.000 0.759 189 K HN 0.347 nan 8.250 nan 0.000 0.451 190 T N -2.828 111.748 114.554 0.037 0.000 3.035 190 T HA 0.116 4.470 4.350 0.006 0.000 0.259 190 T C 1.602 176.311 174.700 0.016 0.000 1.078 190 T CA 0.627 62.744 62.100 0.028 0.000 1.132 190 T CB 0.047 68.936 68.868 0.035 0.000 0.900 190 T HN 0.320 nan 8.240 nan 0.000 0.480 191 G N 1.788 110.590 108.800 0.003 0.000 2.155 191 G HA2 -0.222 3.742 3.960 0.006 0.000 0.257 191 G HA3 -0.222 3.742 3.960 0.006 0.000 0.257 191 G C 0.064 174.960 174.900 -0.006 0.000 0.983 191 G CA 0.057 45.149 45.100 -0.015 0.000 0.676 191 G HN 0.667 nan 8.290 nan 0.000 0.528 192 R N -0.135 120.374 120.500 0.015 0.000 2.750 192 R HA 0.657 5.000 4.340 0.006 0.000 0.281 192 R C 0.666 177.010 176.300 0.073 0.000 0.972 192 R CA -0.102 56.021 56.100 0.039 0.000 0.912 192 R CB 1.340 31.671 30.300 0.052 0.000 1.187 192 R HN 0.364 nan 8.270 nan 0.000 0.464 193 G N 0.573 109.445 108.800 0.119 0.000 2.562 193 G HA2 0.392 4.356 3.960 0.006 0.000 0.275 193 G HA3 0.392 4.356 3.960 0.006 0.000 0.275 193 G C -0.610 174.483 174.900 0.321 0.000 1.196 193 G CA -0.177 45.040 45.100 0.196 0.000 0.908 193 G HN 0.368 nan 8.290 nan 0.000 0.524 194 Q N -1.085 118.851 119.800 0.226 0.000 2.495 194 Q HA 0.327 4.670 4.340 0.006 0.000 0.287 194 Q C -0.920 174.821 176.000 -0.432 0.000 1.078 194 Q CA -0.899 54.946 55.803 0.070 0.000 0.793 194 Q CB 2.850 31.593 28.738 0.009 0.000 1.459 194 Q HN 0.530 nan 8.270 nan 0.000 0.422 195 K N 1.192 121.044 120.400 -0.914 0.000 2.201 195 K HA 0.465 4.788 4.320 0.006 0.000 0.278 195 K C -1.346 174.998 176.600 -0.425 0.000 1.027 195 K CA -0.272 55.445 56.287 -0.951 0.000 0.909 195 K CB 1.227 32.922 32.500 -1.341 0.000 1.062 195 K HN 0.360 nan 8.250 nan 0.000 0.465 196 V N 3.253 122.998 119.914 -0.282 0.000 2.604 196 V HA 0.814 4.937 4.120 0.006 0.000 0.305 196 V C -1.457 174.560 176.094 -0.127 0.000 1.043 196 V CA -0.381 61.824 62.300 -0.158 0.000 0.888 196 V CB 1.592 33.357 31.823 -0.097 0.000 0.995 196 V HN 0.947 nan 8.190 nan 0.000 0.429 197 A N 5.447 128.211 122.820 -0.093 0.000 2.449 197 A HA 0.879 5.202 4.320 0.006 0.000 0.302 197 A C -1.500 176.056 177.584 -0.046 0.000 1.048 197 A CA -0.538 51.457 52.037 -0.070 0.000 0.708 197 A CB 2.170 21.126 19.000 -0.073 0.000 1.274 197 A HN 1.019 nan 8.150 nan 0.000 0.410 198 V N 1.637 121.526 119.914 -0.042 0.000 2.487 198 V HA 0.670 4.794 4.120 0.006 0.000 0.298 198 V C 0.495 176.545 176.094 -0.072 0.000 1.028 198 V CA -0.351 61.922 62.300 -0.045 0.000 0.860 198 V CB 1.500 33.312 31.823 -0.018 0.000 0.991 198 V HN 1.304 nan 8.190 nan 0.000 0.427 199 A N 4.941 127.706 122.820 -0.093 0.000 2.331 199 A HA 0.611 4.934 4.320 0.006 0.000 0.283 199 A C 1.009 178.482 177.584 -0.184 0.000 1.142 199 A CA -0.416 51.541 52.037 -0.134 0.000 0.812 199 A CB 0.628 19.553 19.000 -0.126 0.000 1.074 199 A HN 0.908 nan 8.150 nan 0.000 0.497 200 M N 0.737 120.206 119.600 -0.218 0.000 2.159 200 M HA -0.204 4.279 4.480 0.006 0.000 0.263 200 M C 2.266 178.414 176.300 -0.254 0.000 1.063 200 M CA 1.963 57.131 55.300 -0.219 0.000 1.110 200 M CB -0.263 32.210 32.600 -0.212 0.000 1.374 200 M HN 0.988 nan 8.290 nan 0.000 0.411 201 Q N 0.738 120.325 119.800 -0.355 0.000 2.096 201 Q HA -0.238 4.106 4.340 0.006 0.000 0.204 201 Q C 1.185 177.074 176.000 -0.185 0.000 0.982 201 Q CA 1.966 57.583 55.803 -0.309 0.000 0.850 201 Q CB 0.035 28.513 28.738 -0.433 0.000 0.901 201 Q HN 0.456 nan 8.270 nan 0.000 0.422 202 D N -0.034 120.262 120.400 -0.173 0.000 2.117 202 D HA -0.087 4.556 4.640 0.006 0.000 0.198 202 D C 1.699 177.871 176.300 -0.213 0.000 0.982 202 D CA 1.303 55.222 54.000 -0.135 0.000 0.828 202 D CB -0.312 40.427 40.800 -0.101 0.000 0.967 202 D HN 0.396 nan 8.370 nan 0.000 0.464 203 A N 0.560 123.186 122.820 -0.323 0.000 1.902 203 A HA -0.141 4.183 4.320 0.006 0.000 0.217 203 A C 2.465 179.858 177.584 -0.317 0.000 1.181 203 A CA 1.270 52.957 52.037 -0.582 0.000 0.623 203 A CB -0.764 17.911 19.000 -0.541 0.000 0.818 203 A HN 0.140 nan 8.150 nan 0.000 0.443 204 V N 0.021 119.824 119.914 -0.185 0.000 2.261 204 V HA -0.250 3.873 4.120 0.006 0.000 0.246 204 V C 2.483 178.537 176.094 -0.066 0.000 1.047 204 V CA 1.858 64.099 62.300 -0.098 0.000 1.015 204 V CB -0.777 30.995 31.823 -0.085 0.000 0.642 204 V HN 0.605 nan 8.190 nan 0.000 0.446 205 L N 0.392 121.574 121.223 -0.070 0.000 2.079 205 L HA -0.255 4.089 4.340 0.006 0.000 0.210 205 L C 2.488 179.348 176.870 -0.017 0.000 1.081 205 L CA 2.127 56.949 54.840 -0.030 0.000 0.752 205 L CB -0.704 41.343 42.059 -0.020 0.000 0.896 205 L HN 0.571 nan 8.230 nan 0.000 0.433 206 N N 0.112 118.790 118.700 -0.036 0.000 2.094 206 N HA -0.228 4.516 4.740 0.006 0.000 0.191 206 N C 1.864 177.402 175.510 0.046 0.000 1.023 206 N CA 1.185 54.245 53.050 0.017 0.000 0.857 206 N CB 0.014 38.532 38.487 0.052 0.000 1.013 206 N HN 0.363 nan 8.380 nan 0.000 0.426 207 L N 0.574 121.819 121.223 0.038 0.000 2.313 207 L HA -0.010 4.334 4.340 0.006 0.000 0.214 207 L C 1.497 178.382 176.870 0.024 0.000 1.119 207 L CA 0.376 55.241 54.840 0.043 0.000 0.809 207 L CB 0.156 42.242 42.059 0.045 0.000 0.933 207 L HN 0.059 nan 8.230 nan 0.000 0.449 208 V N -0.574 119.351 119.914 0.017 0.000 3.514 208 V HA 0.011 4.134 4.120 0.006 0.000 0.301 208 V C 2.214 178.324 176.094 0.028 0.000 1.346 208 V CA 0.218 62.531 62.300 0.021 0.000 1.156 208 V CB -0.271 31.562 31.823 0.018 0.000 1.029 208 V HN 0.378 nan 8.190 nan 0.000 0.428 209 R N 0.791 121.307 120.500 0.026 0.000 2.119 209 R HA -0.237 4.106 4.340 0.006 0.000 0.246 209 R C 2.167 178.484 176.300 0.029 0.000 1.146 209 R CA 2.081 58.196 56.100 0.026 0.000 0.962 209 R CB -0.278 30.038 30.300 0.026 0.000 0.863 209 R HN 0.463 nan 8.270 nan 0.000 0.442 210 I N 1.403 121.992 120.570 0.031 0.000 2.335 210 I HA -0.270 3.903 4.170 0.006 0.000 0.251 210 I C 1.503 177.656 176.117 0.060 0.000 1.129 210 I CA 1.664 62.987 61.300 0.039 0.000 1.402 210 I CB -0.002 38.018 38.000 0.034 0.000 1.069 210 I HN 0.071 nan 8.210 nan 0.000 0.424 211 K N -0.445 119.994 120.400 0.065 0.000 2.366 211 K HA 0.021 4.345 4.320 0.006 0.000 0.198 211 K C 1.903 178.538 176.600 0.058 0.000 1.044 211 K CA 0.654 56.992 56.287 0.084 0.000 0.973 211 K CB -0.467 32.086 32.500 0.087 0.000 0.767 211 K HN 0.290 nan 8.250 nan 0.000 0.475 212 L N 1.503 122.751 121.223 0.041 0.000 2.179 212 L HA 0.031 4.374 4.340 0.006 0.000 0.208 212 L C 2.458 179.341 176.870 0.021 0.000 1.096 212 L CA 1.320 56.177 54.840 0.029 0.000 0.779 212 L CB -0.331 41.743 42.059 0.025 0.000 0.922 212 L HN 0.028 nan 8.230 nan 0.000 0.443 213 R N -0.334 120.180 120.500 0.024 0.000 2.083 213 R HA -0.195 4.149 4.340 0.006 0.000 0.237 213 R C 1.704 178.011 176.300 0.012 0.000 1.137 213 R CA 2.122 58.232 56.100 0.016 0.000 0.951 213 R CB -0.408 29.904 30.300 0.019 0.000 0.851 213 R HN 0.383 nan 8.270 nan 0.000 0.434 214 D N 0.138 120.557 120.400 0.031 0.000 2.144 214 D HA -0.174 4.469 4.640 0.006 0.000 0.199 214 D C 1.911 178.196 176.300 -0.025 0.000 0.984 214 D CA 1.080 55.088 54.000 0.014 0.000 0.834 214 D CB -0.280 40.565 40.800 0.075 0.000 0.955 214 D HN 0.252 nan 8.370 nan 0.000 0.465 215 Q N 0.929 120.728 119.800 -0.001 0.000 2.084 215 Q HA -0.149 4.194 4.340 0.006 0.000 0.202 215 Q C 1.979 177.969 176.000 -0.017 0.000 0.978 215 Q CA 1.564 57.364 55.803 -0.005 0.000 0.844 215 Q CB -0.165 28.581 28.738 0.013 0.000 0.898 215 Q HN 0.344 nan 8.270 nan 0.000 0.426 216 Q N -0.559 119.233 119.800 -0.013 0.000 2.046 216 Q HA -0.102 4.241 4.340 0.006 0.000 0.200 216 Q C 2.249 178.229 176.000 -0.033 0.000 0.975 216 Q CA 1.316 57.109 55.803 -0.017 0.000 0.836 216 Q CB -0.114 28.617 28.738 -0.011 0.000 0.896 216 Q HN 0.326 nan 8.270 nan 0.000 0.428 217 R N 0.318 120.792 120.500 -0.043 0.000 2.103 217 R HA -0.189 4.154 4.340 0.006 0.000 0.242 217 R C 2.306 178.549 176.300 -0.095 0.000 1.142 217 R CA 1.282 57.342 56.100 -0.066 0.000 0.960 217 R CB -0.475 29.781 30.300 -0.073 0.000 0.858 217 R HN 0.165 nan 8.270 nan 0.000 0.439 218 L N 1.516 122.675 121.223 -0.107 0.000 2.046 218 L HA -0.156 4.187 4.340 0.006 0.000 0.208 218 L C 1.749 178.581 176.870 -0.064 0.000 1.077 218 L CA 1.836 56.605 54.840 -0.118 0.000 0.747 218 L CB -0.360 41.645 42.059 -0.091 0.000 0.896 218 L HN 0.131 nan 8.230 nan 0.000 0.432 219 E N -0.875 119.301 120.200 -0.040 0.000 2.077 219 E HA -0.205 4.149 4.350 0.006 0.000 0.193 219 E C 2.272 178.855 176.600 -0.028 0.000 0.989 219 E CA 1.203 57.588 56.400 -0.024 0.000 0.800 219 E CB -0.070 29.621 29.700 -0.015 0.000 0.746 219 E HN 0.482 nan 8.360 nan 0.000 0.452 220 R N -0.315 120.164 120.500 -0.036 0.000 2.119 220 R HA -0.039 4.304 4.340 0.006 0.000 0.222 220 R C 2.253 178.529 176.300 -0.040 0.000 1.088 220 R CA 1.719 57.799 56.100 -0.034 0.000 0.984 220 R CB 0.048 30.328 30.300 -0.033 0.000 0.884 220 R HN 0.242 nan 8.270 nan 0.000 0.447 221 T N -5.303 109.216 114.554 -0.058 0.000 2.958 221 T HA 0.231 4.584 4.350 0.006 0.000 0.256 221 T C 1.341 175.997 174.700 -0.073 0.000 0.983 221 T CA 0.467 62.528 62.100 -0.065 0.000 0.924 221 T CB 1.200 70.019 68.868 -0.081 0.000 1.136 221 T HN 0.303 nan 8.240 nan 0.000 0.506 222 G N 1.432 110.184 108.800 -0.079 0.000 2.184 222 G HA2 -0.202 3.761 3.960 0.006 0.000 0.264 222 G HA3 -0.202 3.761 3.960 0.006 0.000 0.264 222 G C -0.091 174.735 174.900 -0.124 0.000 0.975 222 G CA 0.437 45.500 45.100 -0.062 0.000 0.642 222 G HN 0.874 nan 8.290 nan 0.000 0.536 223 I N -0.415 119.990 120.570 -0.274 0.000 2.841 223 I HA 0.593 4.767 4.170 0.006 0.000 0.298 223 I C -1.085 174.606 176.117 -0.710 0.000 1.304 223 I CA -1.364 59.593 61.300 -0.572 0.000 1.019 223 I CB 1.701 39.524 38.000 -0.295 0.000 1.282 223 I HN -0.035 nan 8.210 nan 0.000 0.432 224 L N 7.262 127.727 121.223 -1.263 0.000 2.337 224 L HA 0.501 4.845 4.340 0.006 0.000 0.269 224 L C 0.976 177.684 176.870 -0.270 0.000 1.018 224 L CA -0.339 54.108 54.840 -0.655 0.000 0.876 224 L CB 1.554 43.159 42.059 -0.756 0.000 1.236 224 L HN 0.781 nan 8.230 nan 0.000 0.436 225 A N 2.122 124.917 122.820 -0.041 0.000 2.067 225 A HA -0.117 4.206 4.320 0.006 0.000 0.219 225 A C 1.961 179.702 177.584 0.262 0.000 1.158 225 A CA 1.256 53.352 52.037 0.097 0.000 0.661 225 A CB -0.149 18.956 19.000 0.174 0.000 0.801 225 A HN 0.800 nan 8.150 nan 0.000 0.452 226 E N -1.215 119.225 120.200 0.400 0.000 2.489 226 E HA -0.029 4.324 4.350 0.006 0.000 0.193 226 E C -0.591 176.191 176.600 0.303 0.000 1.057 226 E CA -0.154 56.496 56.400 0.417 0.000 0.866 226 E CB -0.316 29.579 29.700 0.326 0.000 0.916 226 E HN 0.538 nan 8.360 nan 0.000 0.500 227 Y N 1.140 121.550 120.300 0.182 0.000 2.307 227 Y HA 0.232 4.786 4.550 0.008 0.000 0.324 227 Y C -1.321 174.647 175.900 0.114 0.000 1.238 227 Y CA -2.325 55.909 58.100 0.222 0.000 1.280 227 Y CB 1.028 39.729 38.460 0.401 0.000 1.248 227 Y HN -0.144 nan 8.280 nan 0.000 0.508 228 P HA -0.179 nan 4.420 nan 0.000 0.216 228 P C 0.776 177.996 177.300 -0.133 0.000 1.150 228 P CA 1.595 64.604 63.100 -0.152 0.000 0.837 228 P CB 0.307 31.881 31.700 -0.210 0.000 0.786 229 Q N -0.608 119.124 119.800 -0.114 0.000 2.364 229 Q HA -0.028 4.316 4.340 0.006 0.000 0.209 229 Q C 2.129 178.084 176.000 -0.075 0.000 0.977 229 Q CA 1.444 57.076 55.803 -0.285 0.000 0.885 229 Q CB -1.048 27.291 28.738 -0.666 0.000 0.941 229 Q HN 0.202 nan 8.270 nan 0.000 0.464 230 A N 0.432 123.389 122.820 0.229 0.000 2.067 230 A HA -0.154 4.170 4.320 0.006 0.000 0.219 230 A C 1.117 178.698 177.584 -0.004 0.000 1.158 230 A CA 0.345 52.505 52.037 0.205 0.000 0.661 230 A CB -0.274 18.835 19.000 0.182 0.000 0.801 230 A HN 0.366 nan 8.150 nan 0.000 0.452 231 Q N 0.932 120.685 119.800 -0.078 0.000 2.296 231 Q HA 0.254 4.597 4.340 0.006 0.000 0.263 231 Q C -2.600 173.351 176.000 -0.082 0.000 1.026 231 Q CA -2.257 53.472 55.803 -0.123 0.000 0.912 231 Q CB 0.587 29.203 28.738 -0.203 0.000 1.198 231 Q HN 0.147 nan 8.270 nan 0.000 0.407 232 P HA -0.099 nan 4.420 nan 0.000 0.265 232 P C -0.944 176.330 177.300 -0.044 0.000 1.193 232 P CA 0.402 63.459 63.100 -0.072 0.000 0.765 232 P CB 0.346 32.010 31.700 -0.060 0.000 0.823 233 N N 0.677 119.326 118.700 -0.084 0.000 2.721 233 N HA -0.285 4.459 4.740 0.006 0.000 0.249 233 N C -0.138 175.394 175.510 0.036 0.000 1.072 233 N CA 0.650 53.687 53.050 -0.021 0.000 0.710 233 N CB -1.967 36.613 38.487 0.155 0.000 0.993 233 N HN 0.382 nan 8.380 nan 0.000 0.547 234 F N 0.424 120.206 119.950 -0.279 0.000 2.419 234 F HA 0.475 5.005 4.527 0.006 0.000 0.283 234 F C 1.186 176.809 175.800 -0.294 0.000 1.044 234 F CA 0.977 58.868 58.000 -0.182 0.000 1.376 234 F CB -0.056 38.810 39.000 -0.223 0.000 1.131 234 F HN 0.302 nan 8.300 nan 0.000 0.585 235 A N 0.410 122.724 122.820 -0.842 0.000 2.305 235 A HA 0.613 4.936 4.320 0.006 0.000 0.322 235 A C -1.610 175.381 177.584 -0.987 0.000 1.187 235 A CA -0.223 51.245 52.037 -0.948 0.000 0.825 235 A CB 0.016 18.303 19.000 -1.188 0.000 1.164 235 A HN 0.256 nan 8.150 nan 0.000 0.498 236 F N 0.776 120.704 119.950 -0.038 0.000 2.588 236 F HA 0.395 4.924 4.527 0.003 0.000 0.310 236 F C 0.230 176.144 175.800 0.191 0.000 1.082 236 F CA -0.798 57.230 58.000 0.047 0.000 0.929 236 F CB 1.901 40.907 39.000 0.010 0.000 1.254 236 F HN 0.748 nan 8.300 nan 0.000 0.455 237 D N 0.587 121.161 120.400 0.290 0.000 2.414 237 D HA 0.201 4.845 4.640 0.006 0.000 0.259 237 D C 0.984 177.388 176.300 0.173 0.000 1.269 237 D CA -0.340 53.794 54.000 0.222 0.000 1.028 237 D CB 0.558 41.444 40.800 0.144 0.000 1.093 237 D HN 0.531 nan 8.370 nan 0.000 0.545 238 R N -1.344 119.222 120.500 0.111 0.000 2.148 238 R HA -0.081 4.262 4.340 0.006 0.000 0.227 238 R C 0.677 177.008 176.300 0.052 0.000 1.103 238 R CA 1.307 57.447 56.100 0.068 0.000 0.983 238 R CB -0.150 30.176 30.300 0.043 0.000 0.874 238 R HN 0.506 nan 8.270 nan 0.000 0.451 239 D N -1.303 119.132 120.400 0.059 0.000 2.325 239 D HA 0.091 4.734 4.640 0.006 0.000 0.225 239 D C 0.583 176.909 176.300 0.044 0.000 1.096 239 D CA 0.647 54.671 54.000 0.041 0.000 0.844 239 D CB 0.471 41.293 40.800 0.036 0.000 0.925 239 D HN 0.316 nan 8.370 nan 0.000 0.513 240 G N 0.474 109.317 108.800 0.071 0.000 2.159 240 G HA2 -0.277 3.687 3.960 0.006 0.000 0.256 240 G HA3 -0.277 3.687 3.960 0.006 0.000 0.256 240 G C 0.039 175.044 174.900 0.175 0.000 0.977 240 G CA -0.289 44.846 45.100 0.058 0.000 0.652 240 G HN 0.317 nan 8.290 nan 0.000 0.531 241 N N 2.103 120.912 118.700 0.181 0.000 2.520 241 N HA 0.359 5.103 4.740 0.006 0.000 0.273 241 N C -2.318 173.331 175.510 0.232 0.000 1.155 241 N CA -0.842 52.314 53.050 0.176 0.000 0.967 241 N CB 1.247 39.790 38.487 0.093 0.000 1.092 241 N HN 0.220 nan 8.380 nan 0.000 0.457 242 P HA 0.132 nan 4.420 nan 0.000 0.271 242 P C -0.500 176.675 177.300 -0.208 0.000 1.216 242 P CA 0.027 63.054 63.100 -0.122 0.000 0.776 242 P CB 0.847 32.507 31.700 -0.067 0.000 0.881 243 L N 2.687 123.678 121.223 -0.388 0.000 2.294 243 L HA 0.416 4.759 4.340 0.006 0.000 0.283 243 L C 0.746 177.386 176.870 -0.384 0.000 1.015 243 L CA -0.211 54.437 54.840 -0.321 0.000 0.831 243 L CB 1.341 43.215 42.059 -0.308 0.000 1.217 243 L HN 0.501 nan 8.230 nan 0.000 0.420 244 S N 1.207 116.722 115.700 -0.308 0.000 2.661 244 S HA 0.520 4.994 4.470 0.006 0.000 0.285 244 S C 0.235 174.661 174.600 -0.289 0.000 1.138 244 S CA -0.710 57.316 58.200 -0.290 0.000 0.855 244 S CB 1.161 64.272 63.200 -0.148 0.000 1.136 244 S HN 0.391 nan 8.310 nan 0.000 0.484 245 F N 1.070 120.968 119.950 -0.087 0.000 2.748 245 F HA 0.072 4.602 4.527 0.005 0.000 0.299 245 F C 1.664 177.428 175.800 -0.060 0.000 1.154 245 F CA 0.310 58.263 58.000 -0.078 0.000 1.446 245 F CB -0.141 38.807 39.000 -0.086 0.000 1.112 245 F HN 0.555 nan 8.300 nan 0.000 0.584 246 D N 0.195 120.639 120.400 0.073 0.000 2.158 246 D HA -0.184 4.460 4.640 0.006 0.000 0.197 246 D C 1.262 177.573 176.300 0.017 0.000 0.995 246 D CA 1.284 55.303 54.000 0.032 0.000 0.846 246 D CB -0.244 40.557 40.800 0.002 0.000 0.941 246 D HN 0.329 nan 8.370 nan 0.000 0.456 247 N N -0.283 118.412 118.700 -0.009 0.000 2.200 247 N HA 0.157 4.901 4.740 0.006 0.000 0.224 247 N C -0.110 175.390 175.510 -0.016 0.000 1.179 247 N CA -0.059 52.983 53.050 -0.014 0.000 0.877 247 N CB 1.727 40.197 38.487 -0.028 0.000 1.072 247 N HN 0.187 nan 8.380 nan 0.000 0.519 248 I N 1.200 121.770 120.570 -0.001 0.000 2.339 248 I HA 0.130 4.303 4.170 0.006 0.000 0.290 248 I C 1.101 177.262 176.117 0.073 0.000 0.994 248 I CA -0.129 61.177 61.300 0.011 0.000 1.191 248 I CB 1.604 39.560 38.000 -0.074 0.000 1.343 248 I HN -0.030 nan 8.210 nan 0.000 0.458 249 T N -0.290 114.291 114.554 0.047 0.000 3.003 249 T HA 0.167 4.521 4.350 0.006 0.000 0.261 249 T C 0.500 175.223 174.700 0.038 0.000 1.003 249 T CA -0.276 61.849 62.100 0.041 0.000 0.917 249 T CB 0.393 69.277 68.868 0.027 0.000 1.084 249 T HN 0.392 nan 8.240 nan 0.000 0.522 250 S N 0.870 116.596 115.700 0.043 0.000 2.536 250 S HA 0.583 5.057 4.470 0.006 0.000 0.287 250 S C -0.347 174.284 174.600 0.053 0.000 1.101 250 S CA -0.590 57.635 58.200 0.042 0.000 0.950 250 S CB 1.597 64.822 63.200 0.042 0.000 1.056 250 S HN 0.245 nan 8.310 nan 0.000 0.481 251 V N 6.805 126.748 119.914 0.047 0.000 2.583 251 V HA 0.114 4.238 4.120 0.006 0.000 0.302 251 V C -1.547 174.608 176.094 0.101 0.000 1.033 251 V CA -0.322 62.007 62.300 0.049 0.000 1.194 251 V CB -0.642 31.223 31.823 0.070 0.000 0.879 251 V HN 0.711 nan 8.190 nan 0.000 0.482 252 P HA 0.359 nan 4.420 nan 0.000 0.280 252 P C -0.519 176.963 177.300 0.303 0.000 1.272 252 P CA -0.968 62.239 63.100 0.178 0.000 0.819 252 P CB 0.949 32.719 31.700 0.118 0.000 1.122 253 R N -0.442 120.220 120.500 0.270 0.000 2.442 253 R HA 0.371 4.714 4.340 0.006 0.000 0.291 253 R C 1.261 177.810 176.300 0.415 0.000 1.069 253 R CA 0.234 56.487 56.100 0.256 0.000 1.022 253 R CB 0.016 30.410 30.300 0.157 0.000 0.976 253 R HN 0.661 nan 8.270 nan 0.000 0.443 254 G N 1.533 110.516 108.800 0.306 0.000 3.651 254 G HA2 0.325 4.288 3.960 0.006 0.000 0.279 254 G HA3 0.325 4.288 3.960 0.006 0.000 0.279 254 G C 0.785 175.858 174.900 0.289 0.000 1.024 254 G CA 0.239 45.569 45.100 0.384 0.000 0.813 254 G HN 0.938 nan 8.290 nan 0.000 0.518 255 G N 1.462 110.101 108.800 -0.268 0.000 2.591 255 G HA2 -0.355 3.609 3.960 0.006 0.000 0.298 255 G HA3 -0.355 3.609 3.960 0.006 0.000 0.298 255 G C 0.632 175.028 174.900 -0.839 0.000 1.195 255 G CA 0.318 44.611 45.100 -1.346 0.000 0.989 255 G HN 0.356 nan 8.290 nan 0.000 0.551 256 N N 2.475 120.552 118.700 -1.039 0.000 2.376 256 N HA 0.506 5.250 4.740 0.006 0.000 0.249 256 N C 0.868 176.193 175.510 -0.307 0.000 1.140 256 N CA 0.752 53.321 53.050 -0.802 0.000 0.870 256 N CB 0.339 38.197 38.487 -1.049 0.000 1.124 256 N HN 0.914 nan 8.380 nan 0.000 0.505 257 A N -0.412 122.456 122.820 0.079 0.000 2.366 257 A HA 0.462 4.785 4.320 0.006 0.000 0.250 257 A C 1.611 179.283 177.584 0.147 0.000 1.099 257 A CA 0.271 52.476 52.037 0.279 0.000 0.794 257 A CB -0.041 19.046 19.000 0.144 0.000 1.056 257 A HN 0.273 nan 8.150 nan 0.000 0.499 258 G N -0.807 108.096 108.800 0.173 0.000 2.484 258 G HA2 0.373 4.336 3.960 0.006 0.000 0.218 258 G HA3 0.373 4.336 3.960 0.006 0.000 0.218 258 G C 1.287 176.199 174.900 0.020 0.000 1.130 258 G CA 1.077 46.276 45.100 0.164 0.000 0.784 258 G HN 2.221 nan 8.290 nan 0.000 0.543 259 G N -0.231 108.541 108.800 -0.047 0.000 2.583 259 G HA2 -0.107 3.857 3.960 0.006 0.000 0.292 259 G HA3 -0.107 3.857 3.960 0.006 0.000 0.292 259 G C 1.372 176.268 174.900 -0.007 0.000 1.203 259 G CA 0.621 45.694 45.100 -0.045 0.000 0.987 259 G HN 1.180 nan 8.290 nan 0.000 0.554 260 G N 1.242 110.037 108.800 -0.008 0.000 2.679 260 G HA2 0.476 4.439 3.960 0.006 0.000 0.212 260 G HA3 0.476 4.439 3.960 0.006 0.000 0.212 260 G C 1.056 175.953 174.900 -0.005 0.000 1.137 260 G CA 1.340 46.438 45.100 -0.003 0.000 0.787 260 G HN 1.521 nan 8.290 nan 0.000 0.534 261 G N -0.908 107.891 108.800 -0.002 0.000 2.588 261 G HA2 0.428 4.392 3.960 0.006 0.000 0.281 261 G HA3 0.428 4.392 3.960 0.006 0.000 0.281 261 G C 0.108 175.035 174.900 0.045 0.000 1.236 261 G CA -0.510 44.601 45.100 0.019 0.000 0.969 261 G HN 0.160 nan 8.290 nan 0.000 0.504 262 Q N -0.320 119.519 119.800 0.065 0.000 2.535 262 Q HA 0.132 4.476 4.340 0.006 0.000 0.228 262 Q C -2.060 174.047 176.000 0.177 0.000 1.062 262 Q CA -0.999 54.856 55.803 0.086 0.000 0.967 262 Q CB 0.098 28.887 28.738 0.086 0.000 1.273 262 Q HN 0.200 nan 8.270 nan 0.000 0.554 263 P HA 0.082 nan 4.420 nan 0.000 0.265 263 P C -0.581 177.000 177.300 0.469 0.000 1.193 263 P CA 0.396 63.703 63.100 0.344 0.000 0.765 263 P CB 0.427 32.350 31.700 0.372 0.000 0.823 264 G N 1.298 110.387 108.800 0.482 0.000 2.682 264 G HA2 0.585 4.549 3.960 0.006 0.000 0.290 264 G HA3 0.585 4.549 3.960 0.006 0.000 0.290 264 G C -2.422 172.308 174.900 -0.285 0.000 1.425 264 G CA -0.471 44.784 45.100 0.259 0.000 0.807 264 G HN 0.501 nan 8.290 nan 0.000 0.482 265 W N 0.090 120.626 121.300 -1.274 0.000 3.137 265 W HA 0.544 5.207 4.660 0.005 0.000 0.324 265 W C -1.502 174.498 176.519 -0.866 0.000 1.253 265 W CA -0.950 55.728 57.345 -1.111 0.000 1.183 265 W CB 2.348 30.879 29.460 -1.548 0.000 1.424 265 W HN 0.548 nan 8.180 nan 0.000 0.566 266 M N 4.015 123.155 119.600 -0.767 0.000 2.105 266 M HA 0.395 4.878 4.480 0.006 0.000 0.350 266 M C -1.273 175.030 176.300 0.005 0.000 1.308 266 M CA 0.364 55.489 55.300 -0.293 0.000 1.108 266 M CB 0.056 32.468 32.600 -0.314 0.000 1.622 266 M HN 0.173 nan 8.290 nan 0.000 0.468 267 L N 4.875 126.218 121.223 0.199 0.000 2.329 267 L HA 0.531 4.874 4.340 0.006 0.000 0.279 267 L C -0.033 176.972 176.870 0.226 0.000 1.014 267 L CA -1.095 53.899 54.840 0.257 0.000 0.814 267 L CB 1.722 43.954 42.059 0.287 0.000 1.257 267 L HN 0.586 nan 8.230 nan 0.000 0.424 268 K N 1.195 121.579 120.400 -0.026 0.000 2.382 268 K HA 0.348 4.672 4.320 0.006 0.000 0.275 268 K C -0.731 175.815 176.600 -0.091 0.000 1.009 268 K CA -0.346 55.682 56.287 -0.431 0.000 0.970 268 K CB 0.857 32.859 32.500 -0.829 0.000 0.934 268 K HN 0.528 nan 8.250 nan 0.000 0.479 269 C N 1.428 120.668 119.300 -0.099 0.000 2.668 269 C HA 0.327 4.790 4.460 0.006 0.000 0.355 269 C C 0.051 175.132 174.990 0.150 0.000 1.277 269 C CA -1.050 58.013 59.018 0.075 0.000 1.787 269 C CB 1.272 29.015 27.740 0.005 0.000 2.233 269 C HN 0.784 nan 8.230 nan 0.000 0.495 270 K N 0.392 120.869 120.400 0.130 0.000 2.491 270 K HA 0.324 4.647 4.320 0.006 0.000 0.279 270 K C 1.049 177.683 176.600 0.056 0.000 1.026 270 K CA 1.550 57.901 56.287 0.105 0.000 1.070 270 K CB -0.257 32.284 32.500 0.067 0.000 0.887 270 K HN 1.174 nan 8.250 nan 0.000 0.481 271 G N 4.627 113.422 108.800 -0.009 0.000 2.157 271 G HA2 -0.193 3.771 3.960 0.006 0.000 0.239 271 G HA3 -0.193 3.771 3.960 0.006 0.000 0.239 271 G C 0.613 175.453 174.900 -0.100 0.000 0.982 271 G CA 0.345 45.398 45.100 -0.078 0.000 0.650 271 G HN 0.914 nan 8.290 nan 0.000 0.527 272 W N 0.875 122.106 121.300 -0.115 0.000 2.364 272 W HA 0.012 4.676 4.660 0.006 0.000 0.281 272 W C 1.179 177.676 176.519 -0.037 0.000 1.219 272 W CA 1.405 58.652 57.345 -0.164 0.000 1.220 272 W CB -0.623 28.603 29.460 -0.389 0.000 1.127 272 W HN 0.401 nan 8.180 nan 0.000 0.556 273 E N 0.960 120.622 120.200 -0.897 0.000 2.153 273 E HA -0.156 4.198 4.350 0.006 0.000 0.194 273 E C 2.301 178.734 176.600 -0.278 0.000 0.988 273 E CA 3.016 58.941 56.400 -0.792 0.000 0.811 273 E CB -0.454 28.698 29.700 -0.913 0.000 0.746 273 E HN 0.403 nan 8.360 nan 0.000 0.466 274 T N -2.897 111.541 114.554 -0.194 0.000 2.985 274 T HA 0.065 4.419 4.350 0.006 0.000 0.254 274 T C 0.289 174.983 174.700 -0.010 0.000 1.021 274 T CA -0.271 61.778 62.100 -0.084 0.000 0.957 274 T CB 0.377 69.192 68.868 -0.087 0.000 1.047 274 T HN -0.129 nan 8.240 nan 0.000 0.511 275 D N 0.967 121.380 120.400 0.021 0.000 2.440 275 D HA 0.615 5.259 4.640 0.006 0.000 0.239 275 D C 1.057 177.454 176.300 0.161 0.000 1.084 275 D CA -0.435 53.611 54.000 0.077 0.000 0.843 275 D CB 1.782 42.623 40.800 0.067 0.000 1.097 275 D HN 0.127 nan 8.370 nan 0.000 0.531 276 A N 3.574 126.492 122.820 0.163 0.000 2.125 276 A HA -0.120 4.204 4.320 0.006 0.000 0.219 276 A C 1.013 178.771 177.584 0.290 0.000 1.156 276 A CA 1.090 53.260 52.037 0.222 0.000 0.671 276 A CB 0.122 19.198 19.000 0.127 0.000 0.794 276 A HN 0.505 nan 8.150 nan 0.000 0.459 277 D N -0.658 119.887 120.400 0.242 0.000 2.440 277 D HA 0.143 4.787 4.640 0.006 0.000 0.216 277 D C -0.229 176.233 176.300 0.271 0.000 1.150 277 D CA 0.124 54.269 54.000 0.242 0.000 0.832 277 D CB 0.357 41.231 40.800 0.124 0.000 0.992 277 D HN 0.133 nan 8.370 nan 0.000 0.502 278 S N 1.095 116.948 115.700 0.254 0.000 4.139 278 S HA 0.217 4.690 4.470 0.006 0.000 0.215 278 S C -0.611 173.938 174.600 -0.086 0.000 1.390 278 S CA -0.184 58.056 58.200 0.067 0.000 0.885 278 S CB -0.453 62.763 63.200 0.027 0.000 1.560 278 S HN 0.133 nan 8.310 nan 0.000 0.449 279 Y N -0.414 119.900 120.300 0.025 0.000 2.588 279 Y HA 0.565 5.118 4.550 0.006 0.000 0.343 279 Y C -0.055 175.844 175.900 -0.002 0.000 1.065 279 Y CA -1.339 56.780 58.100 0.032 0.000 1.038 279 Y CB 1.342 39.820 38.460 0.030 0.000 1.297 279 Y HN 0.189 nan 8.280 nan 0.000 0.467 280 V N -1.292 118.742 119.914 0.199 0.000 2.919 280 V HA 0.578 4.702 4.120 0.006 0.000 0.316 280 V C -1.610 174.620 176.094 0.228 0.000 1.077 280 V CA -1.186 61.207 62.300 0.154 0.000 0.977 280 V CB 2.033 33.898 31.823 0.071 0.000 1.039 280 V HN 0.706 nan 8.190 nan 0.000 0.441 281 Y N 2.768 123.134 120.300 0.110 0.000 2.326 281 Y HA 0.665 5.218 4.550 0.005 0.000 0.337 281 Y C -0.853 175.176 175.900 0.215 0.000 1.023 281 Y CA -0.895 57.274 58.100 0.114 0.000 1.143 281 Y CB 1.506 39.981 38.460 0.026 0.000 1.183 281 Y HN 0.759 nan 8.280 nan 0.000 0.485 282 F N 4.679 124.495 119.950 -0.222 0.000 2.493 282 F HA 0.489 5.019 4.527 0.005 0.000 0.329 282 F C -0.604 175.246 175.800 0.083 0.000 1.126 282 F CA -0.431 57.602 58.000 0.056 0.000 0.937 282 F CB 1.295 40.429 39.000 0.224 0.000 1.146 282 F HN 0.372 nan 8.300 nan 0.000 0.442 283 T N 7.140 121.639 114.554 -0.093 0.000 2.824 283 T HA 0.503 4.857 4.350 0.006 0.000 0.280 283 T C -0.062 174.697 174.700 0.099 0.000 0.995 283 T CA -0.390 61.787 62.100 0.128 0.000 1.009 283 T CB 1.125 70.064 68.868 0.120 0.000 0.955 283 T HN 0.395 nan 8.240 nan 0.000 0.452 284 I N 3.004 123.763 120.570 0.315 0.000 2.377 284 I HA 0.389 4.563 4.170 0.006 0.000 0.282 284 I C 0.667 176.915 176.117 0.219 0.000 1.091 284 I CA -0.662 60.809 61.300 0.285 0.000 1.207 284 I CB 0.363 38.526 38.000 0.271 0.000 1.429 284 I HN 0.634 nan 8.210 nan 0.000 0.491 285 A N 3.876 126.791 122.820 0.159 0.000 2.401 285 A HA 0.592 4.916 4.320 0.006 0.000 0.259 285 A C 1.449 179.123 177.584 0.150 0.000 1.103 285 A CA 0.169 52.281 52.037 0.124 0.000 0.789 285 A CB 0.819 19.866 19.000 0.078 0.000 1.035 285 A HN 0.821 nan 8.150 nan 0.000 0.491 286 A N 2.676 125.564 122.820 0.115 0.000 1.917 286 A HA -0.218 4.106 4.320 0.006 0.000 0.219 286 A C 1.678 179.345 177.584 0.138 0.000 1.182 286 A CA 2.108 54.214 52.037 0.116 0.000 0.633 286 A CB -0.702 18.334 19.000 0.060 0.000 0.819 286 A HN 1.079 nan 8.150 nan 0.000 0.448 287 N N -0.878 117.887 118.700 0.108 0.000 2.449 287 N HA 0.026 4.769 4.740 0.006 0.000 0.191 287 N C 0.717 176.306 175.510 0.131 0.000 1.161 287 N CA 0.627 53.742 53.050 0.108 0.000 0.863 287 N CB -0.221 38.308 38.487 0.069 0.000 0.980 287 N HN 0.528 nan 8.380 nan 0.000 0.458 288 M N -1.534 118.164 119.600 0.165 0.000 2.412 288 M HA 0.147 4.630 4.480 0.006 0.000 0.315 288 M C 0.796 177.222 176.300 0.210 0.000 1.092 288 M CA -0.423 54.968 55.300 0.152 0.000 0.974 288 M CB 0.174 32.837 32.600 0.105 0.000 1.437 288 M HN 0.229 nan 8.290 nan 0.000 0.524 289 W N 3.299 124.641 121.300 0.071 0.000 2.355 289 W HA -0.079 4.585 4.660 0.007 0.000 0.309 289 W C -1.298 175.277 176.519 0.094 0.000 1.206 289 W CA 1.849 59.245 57.345 0.086 0.000 1.284 289 W CB -1.035 28.475 29.460 0.083 0.000 1.145 289 W HN 0.129 nan 8.180 nan 0.000 0.502 290 P HA -0.221 nan 4.420 nan 0.000 0.215 290 P C 1.272 178.524 177.300 -0.080 0.000 1.153 290 P CA 2.324 65.400 63.100 -0.040 0.000 0.853 290 P CB -0.207 31.532 31.700 0.066 0.000 0.788 291 Q N -0.745 119.051 119.800 -0.006 0.000 2.084 291 Q HA -0.117 4.227 4.340 0.006 0.000 0.202 291 Q C 2.180 178.094 176.000 -0.143 0.000 0.978 291 Q CA 1.329 57.161 55.803 0.049 0.000 0.844 291 Q CB -0.949 27.866 28.738 0.128 0.000 0.898 291 Q HN 0.263 nan 8.270 nan 0.000 0.426 292 I N -0.407 120.034 120.570 -0.215 0.000 2.226 292 I HA -0.334 3.839 4.170 0.006 0.000 0.245 292 I C 2.006 177.855 176.117 -0.447 0.000 1.100 292 I CA 0.758 61.877 61.300 -0.303 0.000 1.374 292 I CB -0.299 37.575 38.000 -0.210 0.000 1.057 292 I HN 0.306 nan 8.210 nan 0.000 0.413 293 C N 0.611 119.566 119.300 -0.575 0.000 2.425 293 C HA -0.166 4.297 4.460 0.006 0.000 0.277 293 C C 2.433 177.258 174.990 -0.274 0.000 1.280 293 C CA 0.752 59.489 59.018 -0.468 0.000 1.744 293 C CB -1.059 26.409 27.740 -0.452 0.000 1.989 293 C HN 0.526 nan 8.230 nan 0.000 0.491 294 D N 0.239 120.527 120.400 -0.186 0.000 2.084 294 D HA -0.157 4.487 4.640 0.006 0.000 0.194 294 D C 2.032 178.272 176.300 -0.100 0.000 0.990 294 D CA 1.118 55.093 54.000 -0.041 0.000 0.826 294 D CB -0.594 40.303 40.800 0.161 0.000 0.971 294 D HN 0.472 nan 8.370 nan 0.000 0.453 295 M N 0.664 119.987 119.600 -0.461 0.000 2.082 295 M HA -0.150 4.334 4.480 0.006 0.000 0.258 295 M C 1.819 177.954 176.300 -0.274 0.000 1.069 295 M CA 1.594 56.457 55.300 -0.727 0.000 1.102 295 M CB -0.031 31.804 32.600 -1.275 0.000 1.336 295 M HN 0.092 nan 8.290 nan 0.000 0.404 296 I N -3.510 116.896 120.570 -0.273 0.000 3.875 296 I HA 0.140 4.313 4.170 0.006 0.000 0.329 296 I C -0.701 175.353 176.117 -0.106 0.000 1.295 296 I CA -0.161 61.035 61.300 -0.174 0.000 1.129 296 I CB -0.271 37.605 38.000 -0.207 0.000 1.008 296 I HN 0.155 nan 8.210 nan 0.000 0.413 297 D N 2.700 123.035 120.400 -0.108 0.000 2.705 297 D HA -0.133 4.511 4.640 0.006 0.000 0.240 297 D C -0.193 175.974 176.300 -0.223 0.000 1.137 297 D CA 0.740 54.677 54.000 -0.104 0.000 0.677 297 D CB -0.639 40.141 40.800 -0.033 0.000 1.049 297 D HN 0.491 nan 8.370 nan 0.000 0.427 298 K N 0.104 120.299 120.400 -0.340 0.000 2.800 298 K HA 0.173 4.497 4.320 0.006 0.000 0.185 298 K C -1.622 174.762 176.600 -0.360 0.000 1.082 298 K CA -1.349 54.590 56.287 -0.581 0.000 0.978 298 K CB 1.619 33.420 32.500 -1.164 0.000 1.364 298 K HN 0.106 nan 8.250 nan 0.000 0.592 299 P HA -0.219 nan 4.420 nan 0.000 0.216 299 P C 1.065 178.335 177.300 -0.049 0.000 1.150 299 P CA 1.241 64.279 63.100 -0.104 0.000 0.837 299 P CB 0.298 31.955 31.700 -0.071 0.000 0.786 300 E N -0.951 119.196 120.200 -0.088 0.000 2.331 300 E HA -0.196 4.158 4.350 0.006 0.000 0.199 300 E C 1.368 178.074 176.600 0.177 0.000 1.008 300 E CA 1.030 57.434 56.400 0.006 0.000 0.843 300 E CB -1.087 28.587 29.700 -0.043 0.000 0.761 300 E HN 0.299 nan 8.360 nan 0.000 0.507 301 W N 1.717 122.951 121.300 -0.109 0.000 2.770 301 W HA 0.227 4.892 4.660 0.007 0.000 0.256 301 W C 1.971 178.651 176.519 0.268 0.000 1.291 301 W CA -0.229 57.104 57.345 -0.020 0.000 1.396 301 W CB -0.079 29.312 29.460 -0.115 0.000 1.114 301 W HN 0.083 nan 8.180 nan 0.000 0.637 302 K N -0.057 120.535 120.400 0.320 0.000 2.057 302 K HA -0.139 4.184 4.320 0.006 0.000 0.207 302 K C 0.770 177.537 176.600 0.279 0.000 1.049 302 K CA 1.539 57.994 56.287 0.281 0.000 0.931 302 K CB -0.147 32.429 32.500 0.126 0.000 0.714 302 K HN -0.018 nan 8.250 nan 0.000 0.440 303 D N 0.285 120.809 120.400 0.207 0.000 2.398 303 D HA -0.007 4.637 4.640 0.006 0.000 0.210 303 D C -0.335 176.052 176.300 0.144 0.000 1.094 303 D CA 0.227 54.318 54.000 0.151 0.000 0.839 303 D CB 0.265 41.127 40.800 0.104 0.000 0.963 303 D HN 0.060 nan 8.370 nan 0.000 0.506 304 D N 1.628 122.147 120.400 0.197 0.000 2.313 304 D HA 0.082 4.725 4.640 0.006 0.000 0.239 304 D C -1.479 174.892 176.300 0.119 0.000 1.142 304 D CA -2.093 52.014 54.000 0.178 0.000 0.847 304 D CB 2.114 43.083 40.800 0.281 0.000 1.082 304 D HN -0.086 nan 8.370 nan 0.000 0.480 305 P HA -0.087 nan 4.420 nan 0.000 0.225 305 P C 0.866 178.088 177.300 -0.130 0.000 1.148 305 P CA 0.476 63.554 63.100 -0.037 0.000 0.779 305 P CB 0.226 31.904 31.700 -0.036 0.000 0.780 306 A N -1.670 121.067 122.820 -0.139 0.000 2.066 306 A HA -0.108 4.216 4.320 0.006 0.000 0.218 306 A C 1.511 178.695 177.584 -0.666 0.000 1.157 306 A CA 1.068 52.888 52.037 -0.361 0.000 0.670 306 A CB -1.084 17.710 19.000 -0.344 0.000 0.804 306 A HN 0.185 nan 8.150 nan 0.000 0.453 307 Y N -1.083 119.005 120.300 -0.353 0.000 2.452 307 Y HA 0.071 4.625 4.550 0.007 0.000 0.262 307 Y C 1.689 177.123 175.900 -0.777 0.000 1.089 307 Y CA 0.269 58.038 58.100 -0.551 0.000 1.262 307 Y CB 0.308 38.535 38.460 -0.388 0.000 1.236 307 Y HN 0.499 nan 8.280 nan 0.000 0.512 308 N N 0.275 118.797 118.700 -0.296 0.000 2.270 308 N HA 0.029 4.773 4.740 0.006 0.000 0.198 308 N C -0.071 175.278 175.510 -0.269 0.000 1.117 308 N CA 0.577 53.447 53.050 -0.300 0.000 0.845 308 N CB -0.280 38.289 38.487 0.137 0.000 0.980 308 N HN 0.160 nan 8.380 nan 0.000 0.486 309 T N -4.628 109.742 114.554 -0.306 0.000 2.916 309 T HA 0.352 4.705 4.350 0.006 0.000 0.292 309 T C 0.450 175.009 174.700 -0.235 0.000 1.055 309 T CA -0.955 61.033 62.100 -0.186 0.000 1.009 309 T CB 0.894 69.700 68.868 -0.103 0.000 1.118 309 T HN -0.049 nan 8.240 nan 0.000 0.497 310 F N 1.682 121.498 119.950 -0.223 0.000 2.120 310 F HA -0.062 4.468 4.527 0.005 0.000 0.300 310 F C 1.972 177.648 175.800 -0.206 0.000 1.095 310 F CA 1.839 59.716 58.000 -0.206 0.000 1.249 310 F CB -0.315 38.612 39.000 -0.121 0.000 0.995 310 F HN 0.700 nan 8.300 nan 0.000 0.480 311 E N 0.284 120.355 120.200 -0.216 0.000 2.072 311 E HA -0.044 4.309 4.350 0.006 0.000 0.191 311 E C 2.494 178.873 176.600 -0.368 0.000 0.985 311 E CA 1.253 57.482 56.400 -0.284 0.000 0.801 311 E CB -1.060 28.591 29.700 -0.082 0.000 0.750 311 E HN 0.504 nan 8.360 nan 0.000 0.452 312 G N 0.337 108.931 108.800 -0.343 0.000 2.443 312 G HA2 -0.251 3.712 3.960 0.006 0.000 0.219 312 G HA3 -0.251 3.712 3.960 0.006 0.000 0.219 312 G C 1.427 176.017 174.900 -0.517 0.000 1.131 312 G CA 0.286 45.156 45.100 -0.384 0.000 0.775 312 G HN 0.109 nan 8.290 nan 0.000 0.547 313 R N -0.153 119.991 120.500 -0.593 0.000 2.299 313 R HA 0.135 4.479 4.340 0.006 0.000 0.197 313 R C 2.345 178.297 176.300 -0.581 0.000 0.971 313 R CA 0.060 55.773 56.100 -0.644 0.000 1.030 313 R CB -0.017 29.880 30.300 -0.672 0.000 0.932 313 R HN 0.279 nan 8.270 nan 0.000 0.477 314 V N 2.419 121.975 119.914 -0.596 0.000 2.332 314 V HA -0.250 3.874 4.120 0.006 0.000 0.248 314 V C 1.791 177.670 176.094 -0.358 0.000 1.055 314 V CA 2.223 64.217 62.300 -0.509 0.000 1.038 314 V CB -0.476 31.066 31.823 -0.467 0.000 0.651 314 V HN 0.459 nan 8.190 nan 0.000 0.450 315 D N 0.710 120.907 120.400 -0.338 0.000 2.349 315 D HA -0.119 4.525 4.640 0.006 0.000 0.224 315 D C 1.256 177.391 176.300 -0.275 0.000 1.029 315 D CA 0.743 54.584 54.000 -0.265 0.000 0.879 315 D CB -0.223 40.439 40.800 -0.230 0.000 0.906 315 D HN 0.714 nan 8.370 nan 0.000 0.528 316 K N -1.177 119.014 120.400 -0.348 0.000 2.603 316 K HA 0.152 4.475 4.320 0.006 0.000 0.202 316 K C 1.131 177.521 176.600 -0.350 0.000 1.279 316 K CA -0.473 55.614 56.287 -0.334 0.000 1.056 316 K CB -0.328 31.922 32.500 -0.416 0.000 1.062 316 K HN -0.059 nan 8.250 nan 0.000 0.606 317 L N 1.268 122.259 121.223 -0.386 0.000 2.083 317 L HA 0.018 4.362 4.340 0.006 0.000 0.209 317 L C 1.885 178.540 176.870 -0.358 0.000 1.083 317 L CA 1.744 56.339 54.840 -0.408 0.000 0.752 317 L CB -0.271 41.580 42.059 -0.348 0.000 0.899 317 L HN 0.291 nan 8.230 nan 0.000 0.433 318 M N -1.140 118.230 119.600 -0.383 0.000 2.229 318 M HA -0.137 4.346 4.480 0.006 0.000 0.264 318 M C 1.789 177.988 176.300 -0.168 0.000 1.063 318 M CA 1.120 56.172 55.300 -0.414 0.000 1.114 318 M CB -1.402 30.554 32.600 -1.073 0.000 1.387 318 M HN 0.214 nan 8.290 nan 0.000 0.420 319 D N 0.699 121.020 120.400 -0.131 0.000 2.117 319 D HA -0.046 4.597 4.640 0.006 0.000 0.198 319 D C 2.180 178.513 176.300 0.054 0.000 0.982 319 D CA 1.054 55.050 54.000 -0.007 0.000 0.828 319 D CB -0.186 40.602 40.800 -0.019 0.000 0.967 319 D HN 0.344 nan 8.370 nan 0.000 0.464 320 I N 0.059 120.604 120.570 -0.042 0.000 2.179 320 I HA -0.264 3.909 4.170 0.006 0.000 0.242 320 I C 2.029 178.171 176.117 0.042 0.000 1.088 320 I CA 0.745 62.068 61.300 0.039 0.000 1.357 320 I CB -0.207 37.723 38.000 -0.117 0.000 1.051 320 I HN -0.111 nan 8.210 nan 0.000 0.409 321 F N 0.631 120.577 119.950 -0.006 0.000 2.095 321 F HA -0.287 4.243 4.527 0.005 0.000 0.298 321 F C 3.004 178.762 175.800 -0.070 0.000 1.104 321 F CA 1.813 59.776 58.000 -0.062 0.000 1.232 321 F CB -1.180 37.725 39.000 -0.158 0.000 0.987 321 F HN 0.059 nan 8.300 nan 0.000 0.475 322 S N -0.285 115.511 115.700 0.159 0.000 2.370 322 S HA -0.283 4.190 4.470 0.006 0.000 0.226 322 S C 2.116 176.768 174.600 0.087 0.000 1.033 322 S CA 1.470 59.737 58.200 0.112 0.000 1.011 322 S CB -0.800 62.477 63.200 0.128 0.000 0.852 322 S HN 0.317 nan 8.310 nan 0.000 0.457 323 F N 1.752 121.705 119.950 0.005 0.000 2.146 323 F HA 0.134 4.664 4.527 0.006 0.000 0.298 323 F C 1.870 177.580 175.800 -0.150 0.000 1.096 323 F CA 1.235 59.224 58.000 -0.019 0.000 1.275 323 F CB -0.440 38.619 39.000 0.098 0.000 1.008 323 F HN 0.219 nan 8.300 nan 0.000 0.480 324 I N 0.393 120.812 120.570 -0.252 0.000 2.208 324 I HA -0.332 3.842 4.170 0.006 0.000 0.245 324 I C 2.478 178.007 176.117 -0.981 0.000 1.097 324 I CA 1.968 62.888 61.300 -0.634 0.000 1.363 324 I CB -0.670 36.966 38.000 -0.607 0.000 1.051 324 I HN 0.254 nan 8.210 nan 0.000 0.413 325 E N 0.744 120.554 120.200 -0.651 0.000 2.118 325 E HA -0.278 4.075 4.350 0.006 0.000 0.195 325 E C 2.106 178.429 176.600 -0.463 0.000 0.992 325 E CA 2.074 58.130 56.400 -0.574 0.000 0.804 325 E CB -0.018 29.562 29.700 -0.199 0.000 0.741 325 E HN 0.614 nan 8.360 nan 0.000 0.458 326 T N -0.813 113.499 114.554 -0.403 0.000 2.849 326 T HA -0.116 4.237 4.350 0.006 0.000 0.270 326 T C 1.556 176.090 174.700 -0.276 0.000 1.066 326 T CA 0.872 62.798 62.100 -0.290 0.000 1.130 326 T CB -0.111 68.582 68.868 -0.291 0.000 0.864 326 T HN 0.005 nan 8.240 nan 0.000 0.481 327 K N 0.450 120.593 120.400 -0.429 0.000 2.439 327 K HA 0.110 4.434 4.320 0.006 0.000 0.197 327 K C 0.903 177.667 176.600 0.272 0.000 1.041 327 K CA 0.435 56.644 56.287 -0.130 0.000 0.970 327 K CB -0.264 32.153 32.500 -0.137 0.000 0.773 327 K HN 0.489 nan 8.250 nan 0.000 0.479 328 F N 0.014 119.986 119.950 0.038 0.000 2.695 328 F HA 0.313 4.844 4.527 0.006 0.000 0.303 328 F C 1.925 177.760 175.800 0.057 0.000 1.091 328 F CA -1.158 56.893 58.000 0.084 0.000 1.300 328 F CB -0.921 38.107 39.000 0.046 0.000 1.071 328 F HN -0.124 nan 8.300 nan 0.000 0.578 329 A N 0.012 122.946 122.820 0.190 0.000 1.978 329 A HA -0.170 4.154 4.320 0.006 0.000 0.220 329 A C 1.547 179.208 177.584 0.128 0.000 1.170 329 A CA 2.075 54.202 52.037 0.150 0.000 0.636 329 A CB -0.451 18.608 19.000 0.098 0.000 0.810 329 A HN 0.188 nan 8.150 nan 0.000 0.448 330 D N -0.735 119.727 120.400 0.103 0.000 2.402 330 D HA 0.185 4.829 4.640 0.006 0.000 0.216 330 D C -0.165 176.167 176.300 0.054 0.000 1.128 330 D CA 0.297 54.333 54.000 0.060 0.000 0.833 330 D CB 0.380 41.196 40.800 0.027 0.000 0.971 330 D HN 0.415 nan 8.370 nan 0.000 0.503 331 K N 1.401 121.855 120.400 0.090 0.000 2.324 331 K HA 0.220 4.543 4.320 0.006 0.000 0.253 331 K C -0.540 176.097 176.600 0.062 0.000 0.932 331 K CA -0.864 55.464 56.287 0.068 0.000 0.799 331 K CB 2.168 34.719 32.500 0.086 0.000 1.154 331 K HN -0.085 nan 8.250 nan 0.000 0.425 332 D N 1.243 121.673 120.400 0.050 0.000 2.377 332 D HA -0.031 4.613 4.640 0.006 0.000 0.245 332 D C 0.956 177.238 176.300 -0.030 0.000 1.196 332 D CA -0.359 53.660 54.000 0.032 0.000 0.962 332 D CB 0.757 41.606 40.800 0.082 0.000 1.127 332 D HN 0.510 nan 8.370 nan 0.000 0.471 333 K N -0.149 120.162 120.400 -0.149 0.000 2.147 333 K HA -0.166 4.157 4.320 0.006 0.000 0.205 333 K C 1.687 178.114 176.600 -0.288 0.000 1.049 333 K CA 1.136 57.259 56.287 -0.275 0.000 0.936 333 K CB -0.540 31.722 32.500 -0.397 0.000 0.722 333 K HN 0.449 nan 8.250 nan 0.000 0.446 334 F N 2.955 122.923 119.950 0.030 0.000 2.234 334 F HA -0.052 4.479 4.527 0.006 0.000 0.296 334 F C 2.582 178.404 175.800 0.037 0.000 1.089 334 F CA 1.128 59.148 58.000 0.033 0.000 1.343 334 F CB -0.172 38.847 39.000 0.031 0.000 1.040 334 F HN 0.131 nan 8.300 nan 0.000 0.498 335 E N 0.349 120.663 120.200 0.191 0.000 2.152 335 E HA -0.111 4.242 4.350 0.006 0.000 0.192 335 E C 2.165 178.852 176.600 0.145 0.000 0.983 335 E CA 1.401 57.883 56.400 0.136 0.000 0.818 335 E CB -0.831 28.919 29.700 0.083 0.000 0.758 335 E HN 0.297 nan 8.360 nan 0.000 0.467 336 V N 2.064 122.010 119.914 0.052 0.000 2.295 336 V HA -0.235 3.888 4.120 0.006 0.000 0.246 336 V C 2.417 178.527 176.094 0.026 0.000 1.049 336 V CA 2.320 64.591 62.300 -0.047 0.000 1.024 336 V CB -0.848 30.679 31.823 -0.494 0.000 0.648 336 V HN 0.355 nan 8.190 nan 0.000 0.447 337 T N -0.601 113.971 114.554 0.031 0.000 2.720 337 T HA -0.260 4.093 4.350 0.006 0.000 0.268 337 T C 1.878 176.660 174.700 0.136 0.000 1.037 337 T CA 1.944 64.090 62.100 0.076 0.000 1.144 337 T CB -0.191 68.732 68.868 0.092 0.000 0.864 337 T HN 0.630 nan 8.240 nan 0.000 0.444 338 E N -0.612 119.692 120.200 0.174 0.000 2.072 338 E HA -0.143 4.210 4.350 0.006 0.000 0.191 338 E C 1.988 178.748 176.600 0.267 0.000 0.985 338 E CA 0.839 57.349 56.400 0.183 0.000 0.801 338 E CB -0.139 29.656 29.700 0.158 0.000 0.750 338 E HN 0.549 nan 8.360 nan 0.000 0.452 339 W N 1.471 122.823 121.300 0.087 0.000 2.332 339 W HA -0.177 4.487 4.660 0.006 0.000 0.321 339 W C 2.228 178.898 176.519 0.252 0.000 1.219 339 W CA 2.288 59.723 57.345 0.151 0.000 1.277 339 W CB -1.049 28.482 29.460 0.117 0.000 1.161 339 W HN 0.169 nan 8.180 nan 0.000 0.476 340 A N 0.574 123.508 122.820 0.190 0.000 1.908 340 A HA -0.054 4.270 4.320 0.006 0.000 0.218 340 A C 2.179 179.859 177.584 0.160 0.000 1.181 340 A CA 2.980 55.069 52.037 0.086 0.000 0.627 340 A CB -1.496 17.530 19.000 0.044 0.000 0.818 340 A HN 0.436 nan 8.150 nan 0.000 0.445 341 A N -0.871 122.035 122.820 0.144 0.000 2.019 341 A HA -0.208 4.116 4.320 0.006 0.000 0.219 341 A C 2.039 179.687 177.584 0.107 0.000 1.164 341 A CA 1.558 53.660 52.037 0.108 0.000 0.644 341 A CB -0.543 18.512 19.000 0.091 0.000 0.805 341 A HN 0.680 nan 8.150 nan 0.000 0.449 342 Q N -1.826 118.061 119.800 0.144 0.000 2.181 342 Q HA -0.201 4.143 4.340 0.006 0.000 0.205 342 Q C 1.139 177.071 176.000 -0.113 0.000 0.980 342 Q CA 1.752 57.569 55.803 0.024 0.000 0.862 342 Q CB -0.237 28.521 28.738 0.033 0.000 0.905 342 Q HN 0.918 nan 8.270 nan 0.000 0.429 343 Y N -1.523 118.796 120.300 0.032 0.000 2.462 343 Y HA 0.199 4.753 4.550 0.006 0.000 0.261 343 Y C 1.507 177.405 175.900 -0.003 0.000 1.146 343 Y CA 0.299 58.403 58.100 0.007 0.000 1.283 343 Y CB 0.878 39.323 38.460 -0.026 0.000 1.090 343 Y HN 0.177 nan 8.280 nan 0.000 0.526 344 G N 1.114 109.984 108.800 0.116 0.000 2.148 344 G HA2 -0.314 3.649 3.960 0.006 0.000 0.254 344 G HA3 -0.314 3.649 3.960 0.006 0.000 0.254 344 G C 0.088 175.011 174.900 0.038 0.000 0.981 344 G CA 0.028 45.166 45.100 0.063 0.000 0.670 344 G HN 0.315 nan 8.290 nan 0.000 0.528 345 I N 1.983 122.569 120.570 0.027 0.000 2.471 345 I HA 0.246 4.420 4.170 0.006 0.000 0.286 345 I C -1.706 174.335 176.117 -0.126 0.000 1.079 345 I CA -2.043 59.204 61.300 -0.088 0.000 1.398 345 I CB 0.985 38.864 38.000 -0.202 0.000 1.403 345 I HN -0.117 nan 8.210 nan 0.000 0.530 346 P HA 0.090 nan 4.420 nan 0.000 0.271 346 P C -0.864 176.359 177.300 -0.127 0.000 1.233 346 P CA -0.152 62.902 63.100 -0.076 0.000 0.764 346 P CB 0.473 32.158 31.700 -0.025 0.000 0.825 347 C N 3.452 122.725 119.300 -0.044 0.000 3.199 347 C HA 0.812 5.275 4.460 0.006 0.000 0.392 347 C C -0.611 174.414 174.990 0.058 0.000 1.050 347 C CA 0.178 59.198 59.018 0.004 0.000 1.222 347 C CB 0.951 28.660 27.740 -0.051 0.000 1.595 347 C HN 0.750 nan 8.230 nan 0.000 0.560 348 G N 4.566 113.424 108.800 0.098 0.000 2.646 348 G HA2 0.800 4.764 3.960 0.006 0.000 0.291 348 G HA3 0.800 4.764 3.960 0.006 0.000 0.291 348 G C -3.510 171.427 174.900 0.061 0.000 1.445 348 G CA -0.697 44.447 45.100 0.073 0.000 0.814 348 G HN 0.620 nan 8.290 nan 0.000 0.495 349 P HA 0.370 nan 4.420 nan 0.000 0.281 349 P C -0.090 177.205 177.300 -0.007 0.000 1.249 349 P CA -0.406 62.653 63.100 -0.067 0.000 0.810 349 P CB 1.770 33.309 31.700 -0.269 0.000 1.008 350 V N 4.175 124.095 119.914 0.009 0.000 2.397 350 V HA 0.046 4.170 4.120 0.006 0.000 0.262 350 V C 0.933 177.036 176.094 0.014 0.000 1.047 350 V CA 0.248 62.565 62.300 0.028 0.000 1.003 350 V CB -0.535 31.326 31.823 0.064 0.000 1.037 350 V HN 0.472 nan 8.190 nan 0.000 0.480 351 M N 4.610 124.228 119.600 0.030 0.000 2.162 351 M HA 0.252 4.735 4.480 0.006 0.000 0.356 351 M C 0.641 176.975 176.300 0.057 0.000 1.303 351 M CA 0.307 55.646 55.300 0.065 0.000 1.116 351 M CB 1.201 33.848 32.600 0.078 0.000 1.632 351 M HN 0.757 nan 8.290 nan 0.000 0.469 352 S N 3.319 119.066 115.700 0.079 0.000 2.603 352 S HA 0.290 4.764 4.470 0.006 0.000 0.268 352 S C 1.216 175.847 174.600 0.052 0.000 1.317 352 S CA -0.695 57.545 58.200 0.067 0.000 1.012 352 S CB 0.998 64.250 63.200 0.086 0.000 0.926 352 S HN 0.640 nan 8.310 nan 0.000 0.539 353 M N 1.124 120.744 119.600 0.034 0.000 2.213 353 M HA -0.022 4.462 4.480 0.006 0.000 0.263 353 M C 2.049 178.354 176.300 0.008 0.000 1.062 353 M CA 1.618 56.925 55.300 0.012 0.000 1.105 353 M CB -1.648 30.955 32.600 0.006 0.000 1.385 353 M HN 0.925 nan 8.290 nan 0.000 0.417 354 K N 0.670 121.100 120.400 0.050 0.000 2.057 354 K HA -0.179 4.145 4.320 0.006 0.000 0.207 354 K C 1.788 178.462 176.600 0.124 0.000 1.049 354 K CA 1.596 57.943 56.287 0.100 0.000 0.931 354 K CB 0.072 32.657 32.500 0.141 0.000 0.714 354 K HN 0.358 nan 8.250 nan 0.000 0.440 355 E N 0.418 120.687 120.200 0.116 0.000 2.110 355 E HA -0.169 4.185 4.350 0.006 0.000 0.193 355 E C 2.046 178.690 176.600 0.072 0.000 0.988 355 E CA 1.192 57.669 56.400 0.129 0.000 0.804 355 E CB -0.017 29.789 29.700 0.177 0.000 0.745 355 E HN 0.284 nan 8.360 nan 0.000 0.458 356 L N 0.414 121.655 121.223 0.031 0.000 2.056 356 L HA -0.125 4.219 4.340 0.006 0.000 0.207 356 L C 2.550 179.375 176.870 -0.076 0.000 1.078 356 L CA 0.911 55.745 54.840 -0.009 0.000 0.749 356 L CB -0.414 41.638 42.059 -0.011 0.000 0.901 356 L HN 0.142 nan 8.230 nan 0.000 0.433 357 A N -1.015 121.703 122.820 -0.170 0.000 2.019 357 A HA -0.180 4.144 4.320 0.006 0.000 0.219 357 A C 1.644 178.940 177.584 -0.479 0.000 1.164 357 A CA 1.317 53.139 52.037 -0.358 0.000 0.644 357 A CB -0.513 18.180 19.000 -0.512 0.000 0.805 357 A HN 0.496 nan 8.150 nan 0.000 0.449 358 H N -1.121 117.957 119.070 0.013 0.000 2.528 358 H HA 0.160 4.719 4.556 0.006 0.000 0.282 358 H C -0.791 174.535 175.328 -0.003 0.000 1.097 358 H CA -0.477 55.574 56.048 0.005 0.000 1.121 358 H CB -0.160 29.607 29.762 0.008 0.000 1.590 358 H HN 0.511 nan 8.280 nan 0.000 0.553 359 D N 2.415 122.843 120.400 0.048 0.000 2.343 359 D HA 0.055 4.699 4.640 0.006 0.000 0.255 359 D C -1.423 174.883 176.300 0.010 0.000 1.187 359 D CA -1.744 52.271 54.000 0.026 0.000 0.875 359 D CB 1.857 42.665 40.800 0.013 0.000 1.136 359 D HN 0.013 nan 8.370 nan 0.000 0.469 360 P HA -0.086 nan 4.420 nan 0.000 0.217 360 P C 1.200 178.491 177.300 -0.015 0.000 1.150 360 P CA 0.650 63.747 63.100 -0.006 0.000 0.832 360 P CB 0.248 31.941 31.700 -0.012 0.000 0.787 361 S N -0.384 115.306 115.700 -0.017 0.000 2.368 361 S HA -0.092 4.381 4.470 0.006 0.000 0.225 361 S C 1.838 176.422 174.600 -0.026 0.000 1.030 361 S CA 1.068 59.256 58.200 -0.020 0.000 0.999 361 S CB -1.094 62.096 63.200 -0.017 0.000 0.844 361 S HN 0.118 nan 8.310 nan 0.000 0.459 362 L N 1.040 122.248 121.223 -0.025 0.000 2.141 362 L HA -0.140 4.203 4.340 0.006 0.000 0.209 362 L C 2.648 179.492 176.870 -0.043 0.000 1.094 362 L CA 1.126 55.945 54.840 -0.036 0.000 0.763 362 L CB -0.418 41.620 42.059 -0.035 0.000 0.908 362 L HN 0.353 nan 8.230 nan 0.000 0.437 363 Q N -0.313 119.465 119.800 -0.037 0.000 2.123 363 Q HA -0.210 4.134 4.340 0.006 0.000 0.199 363 Q C 2.174 178.149 176.000 -0.041 0.000 0.966 363 Q CA 1.079 56.857 55.803 -0.041 0.000 0.845 363 Q CB -0.004 28.716 28.738 -0.030 0.000 0.907 363 Q HN 0.342 nan 8.270 nan 0.000 0.439 364 K N 0.874 121.254 120.400 -0.034 0.000 2.032 364 K HA -0.149 4.174 4.320 0.006 0.000 0.209 364 K C 1.760 178.336 176.600 -0.041 0.000 1.048 364 K CA 1.717 57.984 56.287 -0.034 0.000 0.927 364 K CB 0.009 32.492 32.500 -0.028 0.000 0.712 364 K HN 0.245 nan 8.250 nan 0.000 0.441 365 V N -2.548 117.339 119.914 -0.045 0.000 3.623 365 V HA 0.314 4.438 4.120 0.006 0.000 0.271 365 V C 0.859 176.914 176.094 -0.065 0.000 1.248 365 V CA 0.504 62.772 62.300 -0.053 0.000 1.156 365 V CB -0.399 31.392 31.823 -0.052 0.000 0.870 365 V HN 0.468 nan 8.190 nan 0.000 0.453 366 G N 0.190 108.949 108.800 -0.067 0.000 2.160 366 G HA2 -0.285 3.679 3.960 0.006 0.000 0.251 366 G HA3 -0.285 3.679 3.960 0.006 0.000 0.251 366 G C 0.487 175.331 174.900 -0.093 0.000 1.008 366 G CA 0.765 45.815 45.100 -0.083 0.000 0.724 366 G HN 0.546 nan 8.290 nan 0.000 0.514 367 T N -0.956 113.548 114.554 -0.083 0.000 3.010 367 T HA 0.283 4.636 4.350 0.006 0.000 0.252 367 T C 1.125 175.778 174.700 -0.078 0.000 1.047 367 T CA 1.081 63.129 62.100 -0.087 0.000 1.140 367 T CB 0.488 69.306 68.868 -0.083 0.000 0.885 367 T HN 0.282 nan 8.240 nan 0.000 0.464 368 V N 2.648 122.519 119.914 -0.071 0.000 2.398 368 V HA 0.521 4.644 4.120 0.006 0.000 0.286 368 V C -0.582 175.464 176.094 -0.079 0.000 1.026 368 V CA -0.638 61.621 62.300 -0.069 0.000 0.868 368 V CB 1.669 33.454 31.823 -0.063 0.000 0.982 368 V HN 0.041 nan 8.190 nan 0.000 0.443 369 V N 3.985 123.843 119.914 -0.092 0.000 2.588 369 V HA 0.389 4.513 4.120 0.006 0.000 0.304 369 V C -0.083 175.935 176.094 -0.127 0.000 1.042 369 V CA -0.797 61.433 62.300 -0.116 0.000 0.877 369 V CB 1.983 33.708 31.823 -0.164 0.000 0.996 369 V HN 0.938 nan 8.190 nan 0.000 0.425 370 E N 3.329 123.460 120.200 -0.114 0.000 2.129 370 E HA 0.358 4.711 4.350 0.006 0.000 0.283 370 E C -0.890 175.605 176.600 -0.175 0.000 1.080 370 E CA -0.358 55.966 56.400 -0.128 0.000 0.867 370 E CB 1.197 30.854 29.700 -0.071 0.000 1.056 370 E HN 0.534 nan 8.360 nan 0.000 0.404 371 V N 5.347 125.079 119.914 -0.304 0.000 2.488 371 V HA 0.046 4.169 4.120 0.006 0.000 0.277 371 V C 0.213 176.199 176.094 -0.179 0.000 1.046 371 V CA -0.613 61.509 62.300 -0.298 0.000 0.986 371 V CB 1.355 32.868 31.823 -0.517 0.000 0.989 371 V HN 0.475 nan 8.190 nan 0.000 0.475 372 V N 4.673 124.536 119.914 -0.085 0.000 2.415 372 V HA 0.186 4.309 4.120 0.006 0.000 0.267 372 V C 0.167 176.270 176.094 0.016 0.000 1.042 372 V CA 0.138 62.422 62.300 -0.027 0.000 1.000 372 V CB 0.806 32.620 31.823 -0.015 0.000 1.015 372 V HN 0.900 nan 8.190 nan 0.000 0.478 373 D N 4.213 124.642 120.400 0.048 0.000 2.420 373 D HA 0.174 4.818 4.640 0.006 0.000 0.255 373 D C 1.123 177.470 176.300 0.079 0.000 1.185 373 D CA -0.433 53.624 54.000 0.096 0.000 0.904 373 D CB 1.445 42.353 40.800 0.181 0.000 1.102 373 D HN 0.753 nan 8.370 nan 0.000 0.534 374 E N 2.823 123.060 120.200 0.062 0.000 2.427 374 E HA -0.042 4.312 4.350 0.006 0.000 0.196 374 E C 1.177 177.808 176.600 0.051 0.000 1.028 374 E CA 0.378 56.807 56.400 0.049 0.000 0.864 374 E CB 0.329 30.052 29.700 0.038 0.000 0.813 374 E HN 0.476 nan 8.360 nan 0.000 0.514 375 I N 0.586 121.192 120.570 0.062 0.000 2.494 375 I HA -0.049 4.125 4.170 0.006 0.000 0.250 375 I C 2.318 178.472 176.117 0.061 0.000 1.112 375 I CA 0.569 61.902 61.300 0.056 0.000 1.438 375 I CB 0.047 38.081 38.000 0.057 0.000 1.111 375 I HN -0.015 nan 8.210 nan 0.000 0.431 376 R N 0.805 121.355 120.500 0.083 0.000 2.334 376 R HA 0.336 4.680 4.340 0.006 0.000 0.212 376 R C 0.379 176.734 176.300 0.092 0.000 0.897 376 R CA 0.394 56.546 56.100 0.087 0.000 1.056 376 R CB 0.765 31.129 30.300 0.107 0.000 1.046 376 R HN 0.359 nan 8.270 nan 0.000 0.513 377 G N 1.808 110.664 108.800 0.093 0.000 2.692 377 G HA2 -0.206 3.757 3.960 0.006 0.000 0.686 377 G HA3 -0.206 3.757 3.960 0.006 0.000 0.686 377 G C -1.042 173.933 174.900 0.124 0.000 1.243 377 G CA -1.025 44.130 45.100 0.091 0.000 0.782 377 G HN 0.138 nan 8.290 nan 0.000 0.625 378 N N 0.784 119.539 118.700 0.092 0.000 2.416 378 N HA 0.528 5.272 4.740 0.006 0.000 0.246 378 N C 0.509 176.103 175.510 0.140 0.000 1.260 378 N CA 0.983 54.077 53.050 0.073 0.000 0.897 378 N CB 0.602 39.100 38.487 0.019 0.000 1.110 378 N HN 1.068 nan 8.380 nan 0.000 0.439 379 H N -2.129 116.967 119.070 0.043 0.000 3.008 379 H HA 0.596 5.155 4.556 0.006 0.000 0.354 379 H C -1.149 174.194 175.328 0.025 0.000 1.252 379 H CA -1.013 55.061 56.048 0.043 0.000 1.117 379 H CB 0.517 30.316 29.762 0.061 0.000 1.857 379 H HN 0.245 nan 8.280 nan 0.000 0.547 380 L N 0.987 122.268 121.223 0.096 0.000 2.399 380 L HA 0.560 4.904 4.340 0.006 0.000 0.266 380 L C 0.294 177.233 176.870 0.115 0.000 1.114 380 L CA -0.414 54.434 54.840 0.014 0.000 0.804 380 L CB 1.709 43.772 42.059 0.006 0.000 1.146 380 L HN 0.857 nan 8.230 nan 0.000 0.451 381 T N 0.576 115.136 114.554 0.011 0.000 2.841 381 T HA 0.483 4.836 4.350 0.006 0.000 0.296 381 T C -1.091 173.604 174.700 -0.009 0.000 1.166 381 T CA -0.414 61.718 62.100 0.052 0.000 1.007 381 T CB 1.800 70.733 68.868 0.108 0.000 1.253 381 T HN 0.167 nan 8.240 nan 0.000 0.511 382 V N 2.962 122.871 119.914 -0.009 0.000 2.461 382 V HA 0.577 4.700 4.120 0.006 0.000 0.275 382 V C 1.340 177.458 176.094 0.040 0.000 1.047 382 V CA 0.147 62.434 62.300 -0.023 0.000 0.955 382 V CB 0.818 32.609 31.823 -0.053 0.000 0.988 382 V HN 1.021 nan 8.190 nan 0.000 0.471 383 G N 3.066 111.851 108.800 -0.025 0.000 2.531 383 G HA2 0.555 4.518 3.960 0.006 0.000 0.253 383 G HA3 0.555 4.518 3.960 0.006 0.000 0.253 383 G C 0.115 175.043 174.900 0.047 0.000 1.439 383 G CA -0.189 44.882 45.100 -0.049 0.000 1.056 383 G HN 1.062 nan 8.290 nan 0.000 0.555 384 A N 0.650 123.496 122.820 0.043 0.000 2.451 384 A HA 0.487 4.810 4.320 0.006 0.000 0.266 384 A C -0.912 176.500 177.584 -0.287 0.000 1.119 384 A CA -0.854 51.175 52.037 -0.012 0.000 0.786 384 A CB 0.483 19.635 19.000 0.254 0.000 1.061 384 A HN 0.395 nan 8.150 nan 0.000 0.503 385 P HA 0.013 nan 4.420 nan 0.000 0.233 385 P C -0.313 176.674 177.300 -0.521 0.000 1.167 385 P CA 0.643 63.411 63.100 -0.553 0.000 0.770 385 P CB -0.118 31.256 31.700 -0.544 0.000 0.837 386 F N 0.589 120.517 119.950 -0.036 0.000 2.415 386 F HA 0.517 5.047 4.527 0.006 0.000 0.348 386 F C 0.666 176.290 175.800 -0.293 0.000 1.119 386 F CA -1.412 56.464 58.000 -0.208 0.000 1.069 386 F CB 0.751 39.616 39.000 -0.225 0.000 1.124 386 F HN -0.435 nan 8.300 nan 0.000 0.472 387 K N 4.037 124.278 120.400 -0.265 0.000 2.235 387 K HA 0.517 4.841 4.320 0.006 0.000 0.266 387 K C -1.307 175.049 176.600 -0.406 0.000 0.980 387 K CA -0.535 55.614 56.287 -0.231 0.000 0.849 387 K CB 1.660 34.072 32.500 -0.147 0.000 1.098 387 K HN 0.495 nan 8.250 nan 0.000 0.445 388 F N -0.008 119.803 119.950 -0.232 0.000 2.522 388 F HA 0.149 4.679 4.527 0.006 0.000 0.324 388 F C 1.776 177.478 175.800 -0.164 0.000 1.077 388 F CA -0.723 57.153 58.000 -0.206 0.000 0.944 388 F CB 1.702 40.488 39.000 -0.358 0.000 1.175 388 F HN 0.541 nan 8.300 nan 0.000 0.468 389 S N 0.179 115.949 115.700 0.116 0.000 2.428 389 S HA -0.017 4.457 4.470 0.006 0.000 0.230 389 S C 1.686 176.338 174.600 0.087 0.000 1.014 389 S CA 0.890 59.130 58.200 0.068 0.000 0.957 389 S CB -0.515 62.721 63.200 0.059 0.000 0.784 389 S HN 0.854 nan 8.310 nan 0.000 0.499 390 G N 0.303 109.197 108.800 0.156 0.000 3.126 390 G HA2 0.491 4.454 3.960 0.006 0.000 0.224 390 G HA3 0.491 4.454 3.960 0.006 0.000 0.224 390 G C 0.014 175.063 174.900 0.248 0.000 1.142 390 G CA -0.098 45.106 45.100 0.174 0.000 0.759 390 G HN 0.675 nan 8.290 nan 0.000 0.550 391 F N -1.956 118.023 119.950 0.048 0.000 2.741 391 F HA 0.782 5.313 4.527 0.006 0.000 0.311 391 F C -1.710 174.117 175.800 0.044 0.000 1.149 391 F CA -1.628 56.373 58.000 0.003 0.000 0.930 391 F CB 1.416 40.367 39.000 -0.081 0.000 1.312 391 F HN -0.149 nan 8.300 nan 0.000 0.450 392 Q N 2.199 122.049 119.800 0.083 0.000 2.347 392 Q HA 0.618 4.961 4.340 0.006 0.000 0.271 392 Q C -2.833 173.277 176.000 0.183 0.000 1.064 392 Q CA -2.135 53.659 55.803 -0.015 0.000 0.800 392 Q CB 2.773 31.508 28.738 -0.005 0.000 1.304 392 Q HN 0.423 nan 8.270 nan 0.000 0.438 393 P HA 0.056 nan 4.420 nan 0.000 0.269 393 P C -1.183 176.107 177.300 -0.018 0.000 1.209 393 P CA -0.028 63.137 63.100 0.109 0.000 0.776 393 P CB 0.550 32.253 31.700 0.004 0.000 0.876 394 E N 2.281 122.469 120.200 -0.020 0.000 2.183 394 E HA 0.312 4.666 4.350 0.006 0.000 0.250 394 E C -0.359 176.184 176.600 -0.095 0.000 0.901 394 E CA -0.349 56.019 56.400 -0.052 0.000 0.741 394 E CB 0.560 30.254 29.700 -0.009 0.000 1.182 394 E HN 0.381 nan 8.360 nan 0.000 0.425 395 I N 3.034 123.487 120.570 -0.195 0.000 2.371 395 I HA 0.134 4.307 4.170 0.006 0.000 0.290 395 I C 0.550 176.617 176.117 -0.084 0.000 1.028 395 I CA -0.048 61.110 61.300 -0.237 0.000 1.345 395 I CB 0.779 38.503 38.000 -0.461 0.000 1.407 395 I HN 0.397 nan 8.210 nan 0.000 0.501 396 T N 2.861 117.420 114.554 0.007 0.000 2.908 396 T HA 0.549 4.902 4.350 0.006 0.000 0.290 396 T C -0.151 174.601 174.700 0.087 0.000 1.034 396 T CA -1.214 60.908 62.100 0.037 0.000 1.010 396 T CB 1.558 70.452 68.868 0.043 0.000 1.068 396 T HN 0.681 nan 8.240 nan 0.000 0.481 397 R N 1.260 121.817 120.500 0.096 0.000 2.734 397 R HA 0.564 4.908 4.340 0.006 0.000 0.266 397 R C 0.303 176.709 176.300 0.176 0.000 1.044 397 R CA -0.491 55.701 56.100 0.153 0.000 1.128 397 R CB -0.143 30.249 30.300 0.153 0.000 1.010 397 R HN 0.818 nan 8.270 nan 0.000 0.461 398 A N 3.465 126.411 122.820 0.211 0.000 2.445 398 A HA 0.301 4.624 4.320 0.006 0.000 0.242 398 A C -1.915 175.847 177.584 0.298 0.000 1.075 398 A CA -1.389 50.772 52.037 0.207 0.000 0.777 398 A CB -0.287 18.812 19.000 0.164 0.000 1.013 398 A HN 0.761 nan 8.150 nan 0.000 0.493 399 P HA 0.289 nan 4.420 nan 0.000 0.278 399 P C -0.472 176.991 177.300 0.272 0.000 1.238 399 P CA -0.160 63.144 63.100 0.341 0.000 0.794 399 P CB 0.584 32.522 31.700 0.397 0.000 0.955 400 L N 1.753 123.051 121.223 0.125 0.000 2.464 400 L HA 0.129 4.472 4.340 0.006 0.000 0.264 400 L C 1.141 178.005 176.870 -0.010 0.000 1.199 400 L CA -0.927 53.924 54.840 0.017 0.000 0.818 400 L CB -0.118 41.930 42.059 -0.018 0.000 1.102 400 L HN 0.288 nan 8.230 nan 0.000 0.473 401 L N 2.466 123.642 121.223 -0.080 0.000 2.534 401 L HA 0.226 4.569 4.340 0.006 0.000 0.271 401 L C 0.997 177.849 176.870 -0.030 0.000 1.178 401 L CA 1.136 55.933 54.840 -0.072 0.000 0.907 401 L CB 0.023 42.012 42.059 -0.117 0.000 1.164 401 L HN 0.782 nan 8.230 nan 0.000 0.482 402 G N 2.952 111.754 108.800 0.004 0.000 2.168 402 G HA2 -0.369 3.595 3.960 0.006 0.000 0.257 402 G HA3 -0.369 3.595 3.960 0.006 0.000 0.257 402 G C 0.909 175.798 174.900 -0.017 0.000 0.997 402 G CA 0.751 45.859 45.100 0.014 0.000 0.708 402 G HN 0.825 nan 8.290 nan 0.000 0.520 403 E N -0.654 119.499 120.200 -0.078 0.000 2.160 403 E HA -0.160 4.194 4.350 0.006 0.000 0.195 403 E C 1.576 177.934 176.600 -0.403 0.000 0.991 403 E CA 1.472 57.704 56.400 -0.281 0.000 0.810 403 E CB -0.049 29.386 29.700 -0.442 0.000 0.742 403 E HN 0.832 nan 8.360 nan 0.000 0.466 404 H N -1.517 117.572 119.070 0.032 0.000 2.528 404 H HA 0.214 4.773 4.556 0.006 0.000 0.282 404 H C 1.261 176.602 175.328 0.022 0.000 1.097 404 H CA 0.264 56.327 56.048 0.026 0.000 1.121 404 H CB 0.807 30.581 29.762 0.021 0.000 1.590 404 H HN 0.011 nan 8.280 nan 0.000 0.553 405 T N 0.523 115.131 114.554 0.089 0.000 2.635 405 T HA -0.180 4.173 4.350 0.006 0.000 0.267 405 T C 1.346 176.085 174.700 0.065 0.000 1.040 405 T CA 1.955 64.092 62.100 0.062 0.000 1.156 405 T CB -0.095 68.805 68.868 0.053 0.000 0.863 405 T HN 0.427 nan 8.240 nan 0.000 0.430 406 D N 0.461 120.917 120.400 0.093 0.000 2.123 406 D HA -0.043 4.600 4.640 0.006 0.000 0.200 406 D C 2.114 178.454 176.300 0.067 0.000 0.976 406 D CA 0.800 54.856 54.000 0.094 0.000 0.831 406 D CB -0.438 40.425 40.800 0.106 0.000 0.974 406 D HN 0.526 nan 8.370 nan 0.000 0.469 407 E N 0.564 120.808 120.200 0.074 0.000 2.070 407 E HA -0.177 4.176 4.350 0.006 0.000 0.197 407 E C 1.986 178.620 176.600 0.057 0.000 1.004 407 E CA 1.110 57.555 56.400 0.075 0.000 0.805 407 E CB 0.116 29.891 29.700 0.124 0.000 0.744 407 E HN 0.007 nan 8.360 nan 0.000 0.451 408 V N 1.000 120.950 119.914 0.059 0.000 2.358 408 V HA -0.237 3.886 4.120 0.006 0.000 0.246 408 V C 2.406 178.508 176.094 0.013 0.000 1.047 408 V CA 1.422 63.738 62.300 0.027 0.000 1.035 408 V CB -0.377 31.457 31.823 0.019 0.000 0.658 408 V HN 0.332 nan 8.190 nan 0.000 0.452 409 L N -0.659 120.575 121.223 0.018 0.000 2.046 409 L HA -0.187 4.157 4.340 0.006 0.000 0.208 409 L C 2.629 179.508 176.870 0.016 0.000 1.077 409 L CA 1.304 56.150 54.840 0.010 0.000 0.747 409 L CB -0.584 41.481 42.059 0.009 0.000 0.896 409 L HN 0.228 nan 8.230 nan 0.000 0.432 410 K N 0.624 121.038 120.400 0.024 0.000 2.044 410 K HA -0.204 4.120 4.320 0.006 0.000 0.210 410 K C 1.947 178.555 176.600 0.014 0.000 1.049 410 K CA 1.510 57.810 56.287 0.021 0.000 0.927 410 K CB -0.311 32.205 32.500 0.026 0.000 0.713 410 K HN 0.339 nan 8.250 nan 0.000 0.443 411 E N -0.084 120.122 120.200 0.011 0.000 2.204 411 E HA -0.110 4.244 4.350 0.006 0.000 0.195 411 E C 1.653 178.253 176.600 0.000 0.000 0.990 411 E CA 0.687 57.089 56.400 0.004 0.000 0.821 411 E CB -0.083 29.616 29.700 -0.001 0.000 0.750 411 E HN 0.204 nan 8.360 nan 0.000 0.477 412 L N -0.524 120.700 121.223 0.001 0.000 2.551 412 L HA 0.012 4.356 4.340 0.006 0.000 0.228 412 L C 1.522 178.395 176.870 0.004 0.000 1.153 412 L CA 0.660 55.500 54.840 0.000 0.000 0.851 412 L CB -0.101 41.957 42.059 -0.001 0.000 0.959 412 L HN 0.384 nan 8.230 nan 0.000 0.451 413 G N -0.570 108.234 108.800 0.006 0.000 2.179 413 G HA2 -0.226 3.738 3.960 0.006 0.000 0.220 413 G HA3 -0.226 3.738 3.960 0.006 0.000 0.220 413 G C 0.005 174.912 174.900 0.010 0.000 0.990 413 G CA -0.498 44.607 45.100 0.008 0.000 0.646 413 G HN 0.097 nan 8.290 nan 0.000 0.517 414 L N 1.610 122.840 121.223 0.012 0.000 2.439 414 L HA 0.519 4.862 4.340 0.006 0.000 0.269 414 L C 0.781 177.662 176.870 0.018 0.000 1.179 414 L CA 0.276 55.125 54.840 0.015 0.000 0.828 414 L CB 0.670 42.737 42.059 0.015 0.000 1.106 414 L HN 0.218 nan 8.230 nan 0.000 0.467 415 D N -0.120 120.291 120.400 0.019 0.000 2.494 415 D HA 0.105 4.749 4.640 0.006 0.000 0.259 415 D C 0.157 176.472 176.300 0.026 0.000 1.109 415 D CA -0.486 53.526 54.000 0.020 0.000 1.040 415 D CB 1.542 42.352 40.800 0.016 0.000 1.175 415 D HN 0.513 nan 8.370 nan 0.000 0.584 416 D N 0.423 120.838 120.400 0.025 0.000 2.178 416 D HA -0.122 4.522 4.640 0.006 0.000 0.201 416 D C 1.549 177.869 176.300 0.033 0.000 0.980 416 D CA 0.838 54.856 54.000 0.030 0.000 0.842 416 D CB -0.015 40.798 40.800 0.021 0.000 0.948 416 D HN 0.379 nan 8.370 nan 0.000 0.472 417 A N 1.664 124.500 122.820 0.026 0.000 1.930 417 A HA -0.153 4.171 4.320 0.006 0.000 0.217 417 A C 2.005 179.608 177.584 0.032 0.000 1.175 417 A CA 1.279 53.331 52.037 0.026 0.000 0.627 417 A CB -0.169 18.843 19.000 0.019 0.000 0.815 417 A HN 0.166 nan 8.150 nan 0.000 0.443 418 K N 0.582 121.001 120.400 0.031 0.000 2.323 418 K HA 0.097 4.420 4.320 0.006 0.000 0.197 418 K C 1.679 178.299 176.600 0.033 0.000 1.043 418 K CA 1.103 57.407 56.287 0.028 0.000 0.997 418 K CB -0.661 31.852 32.500 0.021 0.000 0.807 418 K HN 0.701 nan 8.250 nan 0.000 0.497 419 I N -0.946 119.654 120.570 0.049 0.000 2.500 419 I HA -0.049 4.124 4.170 0.006 0.000 0.252 419 I C 1.795 178.000 176.117 0.147 0.000 1.142 419 I CA 0.713 62.054 61.300 0.067 0.000 1.451 419 I CB -0.211 37.843 38.000 0.091 0.000 1.093 419 I HN -0.121 nan 8.210 nan 0.000 0.430 420 K N 1.423 121.906 120.400 0.137 0.000 2.147 420 K HA -0.124 4.199 4.320 0.006 0.000 0.205 420 K C 1.995 178.662 176.600 0.112 0.000 1.049 420 K CA 1.778 58.150 56.287 0.142 0.000 0.936 420 K CB -0.133 32.408 32.500 0.069 0.000 0.722 420 K HN 0.486 nan 8.250 nan 0.000 0.446 421 E N 0.828 121.069 120.200 0.067 0.000 2.077 421 E HA -0.164 4.189 4.350 0.006 0.000 0.193 421 E C 1.989 178.611 176.600 0.036 0.000 0.989 421 E CA 0.976 57.402 56.400 0.044 0.000 0.800 421 E CB -0.085 29.632 29.700 0.028 0.000 0.746 421 E HN 0.214 nan 8.360 nan 0.000 0.452 422 L N 0.529 121.760 121.223 0.013 0.000 2.046 422 L HA -0.185 4.158 4.340 0.006 0.000 0.208 422 L C 2.565 179.398 176.870 -0.061 0.000 1.077 422 L CA 0.964 55.779 54.840 -0.041 0.000 0.747 422 L CB -0.572 41.431 42.059 -0.094 0.000 0.896 422 L HN 0.257 nan 8.230 nan 0.000 0.432 423 H N -0.123 118.951 119.070 0.006 0.000 2.321 423 H HA -0.122 4.438 4.556 0.006 0.000 0.300 423 H C 2.295 177.625 175.328 0.003 0.000 1.087 423 H CA 1.621 57.671 56.048 0.003 0.000 1.319 423 H CB -0.052 29.710 29.762 0.001 0.000 1.379 423 H HN 0.366 nan 8.280 nan 0.000 0.501 424 A N 1.478 124.375 122.820 0.129 0.000 1.902 424 A HA -0.165 4.158 4.320 0.006 0.000 0.217 424 A C 2.222 179.832 177.584 0.043 0.000 1.181 424 A CA 1.516 53.595 52.037 0.069 0.000 0.623 424 A CB -0.287 18.744 19.000 0.051 0.000 0.818 424 A HN 0.314 nan 8.150 nan 0.000 0.443 425 K N -0.655 119.763 120.400 0.031 0.000 2.525 425 K HA 0.005 4.328 4.320 0.006 0.000 0.192 425 K C -0.278 176.330 176.600 0.013 0.000 1.029 425 K CA 0.553 56.850 56.287 0.017 0.000 1.029 425 K CB -0.006 32.500 32.500 0.011 0.000 0.814 425 K HN 0.604 nan 8.250 nan 0.000 0.503 426 Q N -0.584 119.227 119.800 0.017 0.000 2.478 426 Q HA -0.174 4.170 4.340 0.006 0.000 0.286 426 Q C 0.604 176.600 176.000 -0.006 0.000 1.299 426 Q CA 0.192 56.002 55.803 0.012 0.000 0.826 426 Q CB -2.143 26.603 28.738 0.014 0.000 1.199 426 Q HN 0.143 nan 8.270 nan 0.000 0.451 427 V N -1.256 118.643 119.914 -0.025 0.000 2.500 427 V HA -0.003 4.121 4.120 0.006 0.000 0.243 427 V C 1.141 177.200 176.094 -0.059 0.000 1.039 427 V CA 1.528 63.808 62.300 -0.033 0.000 1.053 427 V CB 0.646 32.450 31.823 -0.033 0.000 0.695 427 V HN 0.437 nan 8.190 nan 0.000 0.463 428 V N 0.000 119.840 119.914 -0.124 0.000 2.409 428 V HA 0.000 4.124 4.120 0.006 0.000 0.244 428 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 428 V CB 0.000 31.657 31.823 -0.276 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556