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 1mc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHEGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 N N 1.708 120.391 118.700 -0.028 0.000 2.444 2 N HA 0.356 5.096 4.740 -0.001 0.000 0.271 2 N C -0.623 174.865 175.510 -0.037 0.000 1.069 2 N CA -0.127 52.902 53.050 -0.035 0.000 0.965 2 N CB 1.157 39.621 38.487 -0.037 0.000 1.092 2 N HN 0.625 nan 8.380 nan 0.000 0.476 3 E N 0.443 120.617 120.200 -0.043 0.000 2.267 3 E HA 0.324 4.674 4.350 -0.001 0.000 0.258 3 E C 0.010 176.580 176.600 -0.050 0.000 1.074 3 E CA -0.857 55.520 56.400 -0.039 0.000 0.915 3 E CB 1.520 31.199 29.700 -0.035 0.000 1.186 3 E HN 0.141 nan 8.360 nan 0.000 0.439 4 V N 1.521 121.412 119.914 -0.037 0.000 2.963 4 V HA 0.080 4.200 4.120 -0.001 0.000 0.306 4 V C 0.443 176.505 176.094 -0.054 0.000 1.077 4 V CA 0.338 62.617 62.300 -0.035 0.000 1.124 4 V CB 0.340 32.157 31.823 -0.011 0.000 0.987 4 V HN 0.438 nan 8.190 nan 0.000 0.487 5 I N 2.969 123.502 120.570 -0.061 0.000 2.404 5 I HA 0.393 4.562 4.170 -0.001 0.000 0.293 5 I C -0.204 175.909 176.117 -0.007 0.000 0.992 5 I CA -0.802 60.441 61.300 -0.095 0.000 1.149 5 I CB 1.789 39.636 38.000 -0.254 0.000 1.315 5 I HN 0.480 nan 8.210 nan 0.000 0.446 6 K N 6.446 126.850 120.400 0.007 0.000 2.281 6 K HA 0.488 4.807 4.320 -0.001 0.000 0.272 6 K C -0.765 175.889 176.600 0.091 0.000 1.048 6 K CA -0.266 56.053 56.287 0.053 0.000 0.898 6 K CB 0.607 33.132 32.500 0.041 0.000 1.128 6 K HN 0.773 nan 8.250 nan 0.000 0.460 7 C N 0.704 120.087 119.300 0.138 0.000 3.275 7 C HA 0.658 5.117 4.460 -0.001 0.000 0.373 7 C C -1.097 174.000 174.990 0.178 0.000 1.934 7 C CA -1.226 57.909 59.018 0.195 0.000 1.228 7 C CB 0.814 28.754 27.740 0.334 0.000 2.317 7 C HN 0.799 nan 8.230 nan 0.000 0.437 8 K N 0.911 121.440 120.400 0.215 0.000 2.123 8 K HA 0.782 5.102 4.320 -0.001 0.000 0.259 8 K C -0.670 176.110 176.600 0.300 0.000 0.960 8 K CA 0.095 56.503 56.287 0.202 0.000 0.872 8 K CB 1.682 34.305 32.500 0.205 0.000 1.079 8 K HN 1.403 nan 8.250 nan 0.000 0.440 9 A N 1.500 124.425 122.820 0.175 0.000 2.612 9 A HA 0.639 4.959 4.320 -0.001 0.000 0.293 9 A C -1.727 175.853 177.584 -0.007 0.000 1.075 9 A CA -0.700 51.468 52.037 0.219 0.000 0.680 9 A CB 1.486 20.509 19.000 0.038 0.000 1.279 9 A HN 0.702 nan 8.150 nan 0.000 0.411 10 A N 1.168 124.045 122.820 0.095 0.000 2.478 10 A HA 0.576 4.895 4.320 -0.001 0.000 0.327 10 A C -0.337 177.204 177.584 -0.071 0.000 1.431 10 A CA -0.266 51.734 52.037 -0.060 0.000 1.014 10 A CB -0.486 18.529 19.000 0.026 0.000 1.143 10 A HN 1.252 nan 8.150 nan 0.000 0.532 11 V N 2.138 121.933 119.914 -0.199 0.000 2.465 11 V HA 0.521 4.640 4.120 -0.001 0.000 0.279 11 V C 0.739 176.605 176.094 -0.381 0.000 1.045 11 V CA -0.081 61.982 62.300 -0.396 0.000 0.938 11 V CB 1.367 32.767 31.823 -0.704 0.000 0.986 11 V HN 0.936 nan 8.190 nan 0.000 0.467 12 A N 4.367 126.999 122.820 -0.313 0.000 2.540 12 A HA 0.380 4.700 4.320 -0.001 0.000 0.340 12 A C 0.377 177.937 177.584 -0.039 0.000 1.424 12 A CA -0.543 51.423 52.037 -0.119 0.000 0.940 12 A CB -0.208 18.786 19.000 -0.009 0.000 1.149 12 A HN 0.969 nan 8.150 nan 0.000 0.505 13 W N 1.518 122.850 121.300 0.054 0.000 2.335 13 W HA -0.054 4.606 4.660 -0.001 0.000 0.311 13 W C 1.285 177.841 176.519 0.062 0.000 1.213 13 W CA 1.668 59.048 57.345 0.058 0.000 1.274 13 W CB 0.219 29.676 29.460 -0.005 0.000 1.148 13 W HN 0.729 nan 8.180 nan 0.000 0.498 14 E N -0.682 119.593 120.200 0.124 0.000 2.383 14 E HA 0.646 4.996 4.350 -0.001 0.000 0.275 14 E C -0.659 175.574 176.600 -0.612 0.000 0.918 14 E CA -1.085 55.137 56.400 -0.297 0.000 0.764 14 E CB 1.606 31.206 29.700 -0.167 0.000 1.252 14 E HN -0.134 nan 8.360 nan 0.000 0.449 15 A N 0.909 122.962 122.820 -1.279 0.000 2.409 15 A HA 0.475 4.795 4.320 -0.001 0.000 0.246 15 A C 1.305 178.661 177.584 -0.380 0.000 1.099 15 A CA 0.483 52.006 52.037 -0.858 0.000 0.789 15 A CB -0.860 17.640 19.000 -0.835 0.000 1.053 15 A HN 1.537 nan 8.150 nan 0.000 0.503 16 G N -0.547 108.111 108.800 -0.237 0.000 2.233 16 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.270 16 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.270 16 G C 0.105 174.911 174.900 -0.157 0.000 1.011 16 G CA 1.009 46.006 45.100 -0.172 0.000 0.762 16 G HN 0.730 nan 8.290 nan 0.000 0.511 17 K N -0.242 120.060 120.400 -0.165 0.000 2.508 17 K HA 0.483 4.802 4.320 -0.001 0.000 0.260 17 K C -2.563 173.943 176.600 -0.156 0.000 0.949 17 K CA -1.700 54.506 56.287 -0.134 0.000 0.834 17 K CB 2.522 34.962 32.500 -0.099 0.000 1.365 17 K HN 0.051 nan 8.250 nan 0.000 0.437 18 P HA 0.181 nan 4.420 nan 0.000 0.272 18 P C 0.085 177.302 177.300 -0.138 0.000 1.223 18 P CA -0.352 62.644 63.100 -0.173 0.000 0.784 18 P CB 0.624 32.256 31.700 -0.114 0.000 0.923 19 L N 0.928 122.041 121.223 -0.182 0.000 2.473 19 L HA 0.117 4.457 4.340 -0.001 0.000 0.265 19 L C 0.806 177.636 176.870 -0.067 0.000 1.243 19 L CA 0.353 55.118 54.840 -0.124 0.000 0.822 19 L CB -0.236 41.744 42.059 -0.133 0.000 1.101 19 L HN 0.409 nan 8.230 nan 0.000 0.507 20 S N 1.671 117.345 115.700 -0.042 0.000 2.659 20 S HA 0.436 4.905 4.470 -0.001 0.000 0.312 20 S C -0.310 174.258 174.600 -0.053 0.000 1.114 20 S CA -0.623 57.585 58.200 0.014 0.000 1.063 20 S CB 1.316 64.646 63.200 0.216 0.000 0.996 20 S HN 0.236 nan 8.310 nan 0.000 0.478 21 I N 4.120 124.624 120.570 -0.110 0.000 2.578 21 I HA 0.170 4.339 4.170 -0.001 0.000 0.286 21 I C 0.562 176.640 176.117 -0.065 0.000 1.126 21 I CA 0.521 61.710 61.300 -0.186 0.000 1.380 21 I CB -0.596 37.264 38.000 -0.234 0.000 1.408 21 I HN 0.578 nan 8.210 nan 0.000 0.532 22 E N 5.813 125.988 120.200 -0.042 0.000 2.277 22 E HA 0.395 4.745 4.350 -0.001 0.000 0.266 22 E C -0.620 176.005 176.600 0.042 0.000 0.901 22 E CA -0.754 55.672 56.400 0.043 0.000 0.782 22 E CB 1.909 31.673 29.700 0.108 0.000 1.228 22 E HN 0.396 nan 8.360 nan 0.000 0.424 23 E N 2.167 122.408 120.200 0.069 0.000 2.044 23 E HA 0.271 4.620 4.350 -0.001 0.000 0.282 23 E C 0.202 176.856 176.600 0.091 0.000 1.031 23 E CA -0.162 56.283 56.400 0.076 0.000 0.824 23 E CB 0.544 30.285 29.700 0.067 0.000 1.076 23 E HN 0.372 nan 8.360 nan 0.000 0.395 24 I N -0.948 119.680 120.570 0.097 0.000 3.619 24 I HA 0.581 4.750 4.170 -0.001 0.000 0.284 24 I C -0.375 175.815 176.117 0.122 0.000 1.240 24 I CA -1.090 60.275 61.300 0.107 0.000 1.016 24 I CB 1.305 39.360 38.000 0.091 0.000 1.374 24 I HN 0.079 nan 8.210 nan 0.000 0.553 25 E N 0.694 120.977 120.200 0.139 0.000 2.266 25 E HA 0.633 4.982 4.350 -0.001 0.000 0.268 25 E C -1.486 175.210 176.600 0.160 0.000 0.879 25 E CA -0.640 55.832 56.400 0.120 0.000 0.762 25 E CB 2.596 32.349 29.700 0.089 0.000 1.199 25 E HN 0.448 nan 8.360 nan 0.000 0.422 26 V N 1.973 121.956 119.914 0.115 0.000 2.407 26 V HA 0.675 4.795 4.120 -0.001 0.000 0.291 26 V C 0.008 176.103 176.094 0.001 0.000 1.018 26 V CA -0.992 61.361 62.300 0.089 0.000 0.842 26 V CB 1.443 33.354 31.823 0.147 0.000 0.996 26 V HN 0.865 nan 8.190 nan 0.000 0.426 27 A N 8.283 131.082 122.820 -0.035 0.000 2.386 27 A HA 0.689 5.009 4.320 -0.001 0.000 0.246 27 A C -2.067 175.487 177.584 -0.049 0.000 1.089 27 A CA -0.968 51.047 52.037 -0.038 0.000 0.790 27 A CB -0.042 18.934 19.000 -0.040 0.000 1.042 27 A HN 0.631 nan 8.150 nan 0.000 0.497 28 P HA 0.292 nan 4.420 nan 0.000 0.274 28 P C -2.774 174.501 177.300 -0.042 0.000 1.256 28 P CA -1.622 61.452 63.100 -0.043 0.000 0.795 28 P CB -0.524 31.152 31.700 -0.039 0.000 1.038 29 P HA 0.187 nan 4.420 nan 0.000 0.271 29 P C 0.079 177.354 177.300 -0.043 0.000 1.233 29 P CA 0.352 63.431 63.100 -0.036 0.000 0.764 29 P CB 0.277 31.961 31.700 -0.027 0.000 0.825 30 K N 2.014 122.388 120.400 -0.043 0.000 2.155 30 K HA 0.539 4.859 4.320 -0.001 0.000 0.237 30 K C 0.438 177.007 176.600 -0.052 0.000 1.040 30 K CA -0.819 55.442 56.287 -0.043 0.000 0.912 30 K CB 0.348 32.826 32.500 -0.036 0.000 1.137 30 K HN 0.405 nan 8.250 nan 0.000 0.498 31 A N 1.556 124.341 122.820 -0.058 0.000 2.584 31 A HA -0.089 4.230 4.320 -0.001 0.000 0.239 31 A C -0.104 177.448 177.584 -0.054 0.000 1.043 31 A CA 0.392 52.361 52.037 -0.113 0.000 0.756 31 A CB -0.500 18.459 19.000 -0.068 0.000 0.963 31 A HN 0.876 nan 8.150 nan 0.000 0.511 32 H N -0.006 119.050 119.070 -0.024 0.000 2.770 32 H HA -0.126 4.430 4.556 -0.001 0.000 0.309 32 H C -0.008 175.300 175.328 -0.032 0.000 1.206 32 H CA 1.639 57.672 56.048 -0.026 0.000 1.147 32 H CB -1.321 28.425 29.762 -0.026 0.000 1.422 32 H HN 0.880 nan 8.280 nan 0.000 0.420 33 E N -0.499 119.714 120.200 0.021 0.000 2.369 33 E HA 0.676 5.025 4.350 -0.001 0.000 0.270 33 E C -0.442 176.158 176.600 -0.001 0.000 0.909 33 E CA -1.024 55.378 56.400 0.004 0.000 0.775 33 E CB 3.070 32.757 29.700 -0.022 0.000 1.270 33 E HN -0.026 nan 8.360 nan 0.000 0.445 34 V N 1.788 121.707 119.914 0.007 0.000 2.577 34 V HA 0.377 4.496 4.120 -0.001 0.000 0.303 34 V C -0.602 175.511 176.094 0.032 0.000 1.042 34 V CA -0.750 61.560 62.300 0.016 0.000 0.872 34 V CB 1.887 33.722 31.823 0.021 0.000 0.998 34 V HN 0.533 nan 8.190 nan 0.000 0.423 35 R N 4.533 125.058 120.500 0.042 0.000 2.229 35 R HA 0.698 5.038 4.340 -0.001 0.000 0.328 35 R C -1.118 175.255 176.300 0.121 0.000 1.009 35 R CA -0.310 55.838 56.100 0.081 0.000 0.864 35 R CB 0.747 31.086 30.300 0.065 0.000 1.085 35 R HN 0.704 nan 8.270 nan 0.000 0.453 36 I N 3.677 124.331 120.570 0.140 0.000 2.441 36 I HA 0.276 4.445 4.170 -0.001 0.000 0.295 36 I C -0.114 176.066 176.117 0.105 0.000 0.994 36 I CA -0.834 60.533 61.300 0.111 0.000 1.144 36 I CB 1.952 39.986 38.000 0.056 0.000 1.314 36 I HN 0.460 nan 8.210 nan 0.000 0.445 37 K N 6.717 127.127 120.400 0.017 0.000 2.262 37 K HA 0.363 4.682 4.320 -0.001 0.000 0.282 37 K C -0.720 175.740 176.600 -0.234 0.000 1.066 37 K CA -0.614 55.486 56.287 -0.312 0.000 0.901 37 K CB 0.642 32.998 32.500 -0.241 0.000 1.089 37 K HN 0.435 nan 8.250 nan 0.000 0.476 38 I N 6.998 127.402 120.570 -0.275 0.000 2.396 38 I HA 0.016 4.186 4.170 -0.001 0.000 0.289 38 I C 1.295 177.286 176.117 -0.210 0.000 1.056 38 I CA 0.172 61.360 61.300 -0.187 0.000 1.365 38 I CB 0.720 38.622 38.000 -0.163 0.000 1.407 38 I HN 0.767 nan 8.210 nan 0.000 0.509 39 I N 4.459 124.943 120.570 -0.143 0.000 2.867 39 I HA 0.141 4.311 4.170 -0.001 0.000 0.265 39 I C 0.917 176.965 176.117 -0.115 0.000 1.162 39 I CA 0.450 61.677 61.300 -0.123 0.000 1.471 39 I CB 0.347 38.301 38.000 -0.077 0.000 1.123 39 I HN 0.663 nan 8.210 nan 0.000 0.440 40 A N -0.336 122.424 122.820 -0.099 0.000 2.572 40 A HA 0.731 5.051 4.320 -0.001 0.000 0.295 40 A C -0.606 176.943 177.584 -0.059 0.000 1.072 40 A CA -0.310 51.679 52.037 -0.081 0.000 0.691 40 A CB 2.014 20.983 19.000 -0.051 0.000 1.291 40 A HN -0.034 nan 8.150 nan 0.000 0.404 41 T N -0.795 113.738 114.554 -0.034 0.000 2.885 41 T HA 0.754 5.104 4.350 -0.001 0.000 0.322 41 T C -0.797 173.934 174.700 0.052 0.000 1.387 41 T CA 0.478 62.601 62.100 0.039 0.000 1.041 41 T CB 1.406 70.362 68.868 0.147 0.000 1.287 41 T HN 2.237 nan 8.240 nan 0.000 0.491 42 A N 1.785 124.653 122.820 0.079 0.000 2.437 42 A HA 0.906 5.226 4.320 -0.001 0.000 0.288 42 A C -1.246 176.385 177.584 0.079 0.000 1.201 42 A CA -0.616 51.439 52.037 0.031 0.000 0.795 42 A CB 1.549 20.544 19.000 -0.009 0.000 1.359 42 A HN 0.813 nan 8.150 nan 0.000 0.435 43 V N 0.333 120.225 119.914 -0.038 0.000 2.378 43 V HA 0.374 4.493 4.120 -0.001 0.000 0.288 43 V C -0.021 176.041 176.094 -0.054 0.000 1.016 43 V CA -0.697 61.561 62.300 -0.071 0.000 0.840 43 V CB 0.585 32.131 31.823 -0.462 0.000 0.994 43 V HN 0.991 nan 8.190 nan 0.000 0.431 44 C N 3.733 123.040 119.300 0.011 0.000 2.443 44 C HA 0.405 4.864 4.460 -0.001 0.000 0.369 44 C C 2.011 177.111 174.990 0.184 0.000 1.241 44 C CA -0.020 59.053 59.018 0.091 0.000 2.413 44 C CB 0.583 28.373 27.740 0.084 0.000 2.451 44 C HN 1.053 nan 8.230 nan 0.000 0.595 45 H N 0.845 120.008 119.070 0.154 0.000 2.456 45 H HA -0.057 4.499 4.556 -0.001 0.000 0.296 45 H C 1.924 177.403 175.328 0.253 0.000 1.079 45 H CA 2.548 58.705 56.048 0.182 0.000 1.322 45 H CB 0.310 30.155 29.762 0.138 0.000 1.388 45 H HN 0.833 nan 8.280 nan 0.000 0.538 46 T N -0.073 114.692 114.554 0.352 0.000 2.881 46 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 46 T C 1.350 176.296 174.700 0.410 0.000 1.068 46 T CA 1.307 63.596 62.100 0.316 0.000 1.131 46 T CB -0.072 68.863 68.868 0.112 0.000 0.871 46 T HN 0.483 nan 8.240 nan 0.000 0.479 47 D N 1.294 121.953 120.400 0.432 0.000 2.149 47 D HA 0.024 4.663 4.640 -0.001 0.000 0.201 47 D C 2.405 178.918 176.300 0.354 0.000 0.972 47 D CA 1.114 55.348 54.000 0.391 0.000 0.835 47 D CB -0.128 40.965 40.800 0.489 0.000 0.966 47 D HN 0.438 nan 8.370 nan 0.000 0.476 48 A N 0.516 123.557 122.820 0.368 0.000 1.929 48 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 48 A C 2.106 179.822 177.584 0.219 0.000 1.176 48 A CA 0.839 53.050 52.037 0.289 0.000 0.628 48 A CB -0.936 18.141 19.000 0.128 0.000 0.816 48 A HN 0.293 nan 8.150 nan 0.000 0.444 49 Y N 1.559 121.953 120.300 0.155 0.000 2.151 49 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 49 Y C 2.452 178.431 175.900 0.131 0.000 1.166 49 Y CA 2.481 60.688 58.100 0.177 0.000 1.163 49 Y CB -0.752 37.833 38.460 0.208 0.000 0.974 49 Y HN 0.291 nan 8.280 nan 0.000 0.511 50 T N 0.905 115.503 114.554 0.074 0.000 2.812 50 T HA -0.127 4.222 4.350 -0.001 0.000 0.264 50 T C 1.740 176.453 174.700 0.022 0.000 1.042 50 T CA 1.161 63.225 62.100 -0.060 0.000 1.140 50 T CB -0.603 68.228 68.868 -0.063 0.000 0.870 50 T HN 0.292 nan 8.240 nan 0.000 0.445 51 L N 2.321 123.570 121.223 0.042 0.000 2.261 51 L HA -0.046 4.293 4.340 -0.001 0.000 0.216 51 L C 2.340 179.234 176.870 0.040 0.000 1.114 51 L CA 1.674 56.563 54.840 0.081 0.000 0.777 51 L CB -0.827 41.191 42.059 -0.068 0.000 0.910 51 L HN 0.320 nan 8.230 nan 0.000 0.440 52 S N -1.953 113.751 115.700 0.008 0.000 2.470 52 S HA 0.287 4.756 4.470 -0.001 0.000 0.225 52 S C 1.661 176.235 174.600 -0.044 0.000 1.006 52 S CA 0.399 58.582 58.200 -0.028 0.000 0.934 52 S CB 0.009 63.212 63.200 0.004 0.000 0.778 52 S HN 0.707 nan 8.310 nan 0.000 0.517 53 G N 0.757 109.541 108.800 -0.027 0.000 2.218 53 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 53 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 53 G C 0.838 175.678 174.900 -0.100 0.000 0.994 53 G CA -0.108 44.983 45.100 -0.015 0.000 0.637 53 G HN 1.247 nan 8.290 nan 0.000 0.505 54 A N 0.046 122.738 122.820 -0.213 0.000 2.255 54 A HA 0.366 4.685 4.320 -0.001 0.000 0.206 54 A C 0.825 178.152 177.584 -0.428 0.000 1.193 54 A CA 1.226 53.110 52.037 -0.254 0.000 0.794 54 A CB -0.104 18.788 19.000 -0.180 0.000 0.794 54 A HN 0.403 nan 8.150 nan 0.000 0.481 55 D N -0.344 119.786 120.400 -0.450 0.000 2.280 55 D HA 0.311 4.951 4.640 -0.001 0.000 0.243 55 D C -1.743 174.522 176.300 -0.058 0.000 1.129 55 D CA -2.006 51.819 54.000 -0.292 0.000 0.848 55 D CB 1.477 42.151 40.800 -0.209 0.000 1.107 55 D HN -0.045 nan 8.370 nan 0.000 0.471 56 P HA -0.100 nan 4.420 nan 0.000 0.218 56 P C -0.130 177.183 177.300 0.022 0.000 1.146 56 P CA 1.069 64.186 63.100 0.029 0.000 0.813 56 P CB 0.195 31.925 31.700 0.049 0.000 0.778 57 E N -0.995 119.219 120.200 0.023 0.000 3.167 57 E HA 0.382 4.732 4.350 -0.001 0.000 0.210 57 E C 0.185 176.786 176.600 0.001 0.000 1.004 57 E CA -0.529 55.879 56.400 0.014 0.000 1.256 57 E CB 0.237 29.943 29.700 0.010 0.000 1.193 57 E HN -0.050 nan 8.360 nan 0.000 0.448 58 G N 1.025 109.820 108.800 -0.008 0.000 2.356 58 G HA2 0.403 4.363 3.960 -0.001 0.000 0.312 58 G HA3 0.403 4.363 3.960 -0.001 0.000 0.312 58 G C -0.311 174.532 174.900 -0.095 0.000 1.096 58 G CA -0.267 44.786 45.100 -0.077 0.000 0.950 58 G HN 0.307 nan 8.290 nan 0.000 0.428 59 C N 1.736 120.881 119.300 -0.257 0.000 2.529 59 C HA 0.811 5.270 4.460 -0.001 0.000 0.329 59 C C -0.456 174.249 174.990 -0.474 0.000 1.194 59 C CA -0.739 58.186 59.018 -0.156 0.000 1.779 59 C CB 0.712 28.421 27.740 -0.052 0.000 2.322 59 C HN 0.627 nan 8.230 nan 0.000 0.500 60 F N 1.341 121.293 119.950 0.004 0.000 2.588 60 F HA 0.622 5.149 4.527 -0.000 0.000 0.314 60 F C -1.876 173.945 175.800 0.035 0.000 1.069 60 F CA -1.741 56.257 58.000 -0.003 0.000 0.931 60 F CB 1.127 40.126 39.000 -0.001 0.000 1.260 60 F HN 0.416 nan 8.300 nan 0.000 0.465 61 P HA 0.429 nan 4.420 nan 0.000 0.277 61 P C -1.349 175.882 177.300 -0.114 0.000 1.240 61 P CA -0.322 62.833 63.100 0.092 0.000 0.798 61 P CB 2.440 34.124 31.700 -0.027 0.000 0.979 62 V N 2.232 122.012 119.914 -0.223 0.000 3.147 62 V HA 0.438 4.557 4.120 -0.001 0.000 0.306 62 V C -1.079 174.833 176.094 -0.303 0.000 1.209 62 V CA -1.041 61.096 62.300 -0.272 0.000 1.023 62 V CB 2.322 33.931 31.823 -0.357 0.000 1.059 62 V HN 0.384 nan 8.190 nan 0.000 0.435 63 I N 6.049 126.439 120.570 -0.299 0.000 2.337 63 I HA 0.350 4.519 4.170 -0.001 0.000 0.285 63 I C 0.214 176.204 176.117 -0.212 0.000 1.041 63 I CA -0.204 60.915 61.300 -0.302 0.000 1.199 63 I CB 1.137 38.796 38.000 -0.568 0.000 1.370 63 I HN 0.473 nan 8.210 nan 0.000 0.470 64 L N 5.043 126.126 121.223 -0.234 0.000 2.506 64 L HA 0.629 4.968 4.340 -0.001 0.000 0.199 64 L C 0.775 177.180 176.870 -0.775 0.000 1.178 64 L CA -0.372 54.215 54.840 -0.423 0.000 0.868 64 L CB 0.095 41.923 42.059 -0.384 0.000 1.451 64 L HN 0.768 nan 8.230 nan 0.000 0.526 65 G N -0.041 108.253 108.800 -0.843 0.000 3.434 65 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.686 65 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.686 65 G C -0.392 174.392 174.900 -0.192 0.000 1.099 65 G CA -0.113 44.268 45.100 -1.199 0.000 0.931 65 G HN 1.050 nan 8.290 nan 0.000 0.520 66 H N 0.218 119.196 119.070 -0.153 0.000 3.230 66 H HA 0.319 4.875 4.556 -0.001 0.000 0.259 66 H C -0.029 175.328 175.328 0.049 0.000 1.195 66 H CA 0.239 56.260 56.048 -0.045 0.000 1.112 66 H CB 0.850 30.539 29.762 -0.121 0.000 1.638 66 H HN 0.534 nan 8.280 nan 0.000 0.624 67 E N 1.283 121.346 120.200 -0.229 0.000 2.256 67 E HA 0.525 4.875 4.350 -0.001 0.000 0.243 67 E C -0.416 176.160 176.600 -0.039 0.000 0.925 67 E CA -0.539 55.786 56.400 -0.125 0.000 0.748 67 E CB 1.652 31.248 29.700 -0.175 0.000 1.206 67 E HN 0.577 nan 8.360 nan 0.000 0.428 68 G N 1.037 109.826 108.800 -0.018 0.000 2.687 68 G HA2 0.812 4.772 3.960 -0.001 0.000 0.291 68 G HA3 0.812 4.772 3.960 -0.001 0.000 0.291 68 G C -1.609 173.277 174.900 -0.024 0.000 1.420 68 G CA -0.452 44.638 45.100 -0.016 0.000 0.796 68 G HN 0.427 nan 8.290 nan 0.000 0.485 69 A N -1.532 121.269 122.820 -0.033 0.000 2.589 69 A HA 1.011 5.330 4.320 -0.001 0.000 0.296 69 A C -0.042 177.517 177.584 -0.043 0.000 1.062 69 A CA 0.397 52.414 52.037 -0.033 0.000 0.686 69 A CB 1.562 20.541 19.000 -0.035 0.000 1.282 69 A HN 2.384 nan 8.150 nan 0.000 0.404 70 G N 0.033 108.813 108.800 -0.034 0.000 2.500 70 G HA2 0.567 4.527 3.960 -0.001 0.000 0.299 70 G HA3 0.567 4.527 3.960 -0.001 0.000 0.299 70 G C -1.752 173.135 174.900 -0.021 0.000 1.242 70 G CA -0.374 44.700 45.100 -0.043 0.000 0.859 70 G HN 0.848 nan 8.290 nan 0.000 0.481 71 I N 0.852 121.413 120.570 -0.016 0.000 2.569 71 I HA 0.426 4.596 4.170 -0.001 0.000 0.296 71 I C 0.260 176.397 176.117 0.034 0.000 1.028 71 I CA -1.005 60.301 61.300 0.010 0.000 1.082 71 I CB 1.504 39.514 38.000 0.016 0.000 1.264 71 I HN 0.189 nan 8.210 nan 0.000 0.429 72 V N 5.407 125.343 119.914 0.037 0.000 2.425 72 V HA -0.003 4.116 4.120 -0.001 0.000 0.276 72 V C 1.630 177.765 176.094 0.070 0.000 1.017 72 V CA 0.169 62.498 62.300 0.049 0.000 1.062 72 V CB 0.318 32.160 31.823 0.032 0.000 0.997 72 V HN 0.844 nan 8.190 nan 0.000 0.476 73 E N 3.752 124.017 120.200 0.109 0.000 2.158 73 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 73 E C 0.656 177.292 176.600 0.059 0.000 0.982 73 E CA 1.121 57.597 56.400 0.127 0.000 0.823 73 E CB 0.592 30.434 29.700 0.236 0.000 0.766 73 E HN 0.878 nan 8.360 nan 0.000 0.468 74 S N -1.376 114.350 115.700 0.044 0.000 2.633 74 S HA 0.405 4.874 4.470 -0.001 0.000 0.271 74 S C -0.766 173.839 174.600 0.008 0.000 1.112 74 S CA -0.452 57.757 58.200 0.015 0.000 0.828 74 S CB 1.142 64.341 63.200 -0.003 0.000 1.086 74 S HN 0.258 nan 8.310 nan 0.000 0.461 75 V N -0.805 119.105 119.914 -0.007 0.000 2.914 75 V HA 1.034 5.154 4.120 -0.001 0.000 0.314 75 V C 0.528 176.599 176.094 -0.038 0.000 1.084 75 V CA 0.013 62.303 62.300 -0.017 0.000 0.963 75 V CB 1.189 33.002 31.823 -0.016 0.000 1.025 75 V HN 1.628 nan 8.190 nan 0.000 0.432 76 G N 1.091 109.859 108.800 -0.054 0.000 2.543 76 G HA2 0.484 4.444 3.960 -0.001 0.000 0.290 76 G HA3 0.484 4.444 3.960 -0.001 0.000 0.290 76 G C -0.285 174.539 174.900 -0.127 0.000 1.310 76 G CA -0.789 44.264 45.100 -0.079 0.000 1.025 76 G HN 0.953 nan 8.290 nan 0.000 0.502 77 E N -0.764 119.350 120.200 -0.143 0.000 2.481 77 E HA 0.272 4.622 4.350 -0.001 0.000 0.263 77 E C 1.298 177.691 176.600 -0.345 0.000 0.992 77 E CA 1.219 57.512 56.400 -0.178 0.000 0.938 77 E CB 0.347 29.962 29.700 -0.142 0.000 0.933 77 E HN 0.966 nan 8.360 nan 0.000 0.453 78 G N 1.787 110.425 108.800 -0.269 0.000 2.184 78 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.264 78 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.264 78 G C 0.297 175.060 174.900 -0.227 0.000 0.975 78 G CA 0.209 45.117 45.100 -0.321 0.000 0.642 78 G HN 0.427 nan 8.290 nan 0.000 0.536 79 V N 1.525 121.331 119.914 -0.180 0.000 2.387 79 V HA 0.437 4.556 4.120 -0.001 0.000 0.260 79 V C 1.399 177.485 176.094 -0.014 0.000 1.054 79 V CA 1.098 63.370 62.300 -0.047 0.000 0.967 79 V CB 0.938 32.737 31.823 -0.040 0.000 1.036 79 V HN 0.332 nan 8.190 nan 0.000 0.481 80 T N 3.446 118.011 114.554 0.019 0.000 3.046 80 T HA 0.035 4.385 4.350 -0.001 0.000 0.242 80 T C 1.717 176.427 174.700 0.017 0.000 1.018 80 T CA 0.516 62.625 62.100 0.015 0.000 1.131 80 T CB 0.089 68.972 68.868 0.024 0.000 0.904 80 T HN 0.599 nan 8.240 nan 0.000 0.459 81 K N 0.530 120.944 120.400 0.025 0.000 2.439 81 K HA 0.194 4.514 4.320 -0.001 0.000 0.197 81 K C 0.065 176.674 176.600 0.016 0.000 1.041 81 K CA 0.517 56.816 56.287 0.020 0.000 0.970 81 K CB 0.191 32.705 32.500 0.022 0.000 0.773 81 K HN 0.281 nan 8.250 nan 0.000 0.479 82 L N 1.639 122.871 121.223 0.015 0.000 2.386 82 L HA 0.343 4.683 4.340 -0.001 0.000 0.271 82 L C -0.587 176.289 176.870 0.009 0.000 0.993 82 L CA -0.889 53.959 54.840 0.013 0.000 0.819 82 L CB 1.914 43.982 42.059 0.015 0.000 1.294 82 L HN -0.009 nan 8.230 nan 0.000 0.414 83 K N 1.870 122.276 120.400 0.010 0.000 2.433 83 K HA 0.873 5.192 4.320 -0.001 0.000 0.252 83 K C -0.806 175.802 176.600 0.013 0.000 1.015 83 K CA -0.934 55.358 56.287 0.008 0.000 0.860 83 K CB 1.924 34.428 32.500 0.007 0.000 1.359 83 K HN 0.454 nan 8.250 nan 0.000 0.452 84 A N 0.148 122.976 122.820 0.014 0.000 2.531 84 A HA 0.430 4.749 4.320 -0.001 0.000 0.236 84 A C 1.221 178.818 177.584 0.021 0.000 1.062 84 A CA 1.026 53.076 52.037 0.021 0.000 0.760 84 A CB -1.059 17.952 19.000 0.020 0.000 0.995 84 A HN 1.352 nan 8.150 nan 0.000 0.501 85 G N 1.626 110.442 108.800 0.027 0.000 2.254 85 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.225 85 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.225 85 G C -0.007 174.904 174.900 0.018 0.000 1.003 85 G CA 0.226 45.340 45.100 0.023 0.000 0.622 85 G HN 0.826 nan 8.290 nan 0.000 0.507 86 D N 2.067 122.477 120.400 0.017 0.000 2.455 86 D HA 0.415 5.054 4.640 -0.001 0.000 0.241 86 D C 0.652 176.959 176.300 0.011 0.000 1.138 86 D CA 0.814 54.821 54.000 0.013 0.000 0.877 86 D CB 0.891 41.698 40.800 0.012 0.000 1.187 86 D HN 0.170 nan 8.370 nan 0.000 0.451 87 T N 1.606 116.165 114.554 0.008 0.000 2.794 87 T HA 0.447 4.796 4.350 -0.001 0.000 0.296 87 T C 0.383 175.084 174.700 0.002 0.000 0.949 87 T CA -0.571 61.532 62.100 0.005 0.000 1.101 87 T CB 0.613 69.484 68.868 0.006 0.000 0.905 87 T HN 0.266 nan 8.240 nan 0.000 0.516 88 V N 1.139 121.052 119.914 -0.001 0.000 3.181 88 V HA 0.760 4.879 4.120 -0.001 0.000 0.308 88 V C -1.227 174.861 176.094 -0.011 0.000 1.214 88 V CA -1.291 61.007 62.300 -0.004 0.000 1.053 88 V CB 2.058 33.881 31.823 -0.000 0.000 1.069 88 V HN 0.786 nan 8.190 nan 0.000 0.441 89 I N 1.791 122.352 120.570 -0.015 0.000 2.466 89 I HA 0.533 4.702 4.170 -0.001 0.000 0.289 89 I C -2.734 173.366 176.117 -0.029 0.000 1.026 89 I CA -2.112 59.176 61.300 -0.020 0.000 1.078 89 I CB 2.823 40.811 38.000 -0.020 0.000 1.249 89 I HN 0.497 nan 8.210 nan 0.000 0.429 90 P HA 0.268 nan 4.420 nan 0.000 0.276 90 P C -1.129 176.128 177.300 -0.072 0.000 1.230 90 P CA -0.118 62.967 63.100 -0.025 0.000 0.776 90 P CB 0.516 32.221 31.700 0.008 0.000 0.888 91 L N 3.945 125.093 121.223 -0.126 0.000 2.305 91 L HA 0.383 4.723 4.340 -0.001 0.000 0.284 91 L C 1.174 177.892 176.870 -0.254 0.000 1.013 91 L CA -0.746 53.917 54.840 -0.295 0.000 0.819 91 L CB 0.947 42.818 42.059 -0.314 0.000 1.227 91 L HN 0.497 nan 8.230 nan 0.000 0.417 92 Y N 1.702 121.835 120.300 -0.278 0.000 2.561 92 Y HA 0.368 4.917 4.550 -0.001 0.000 0.291 92 Y C 0.530 176.284 175.900 -0.243 0.000 1.141 92 Y CA -0.250 57.708 58.100 -0.237 0.000 1.303 92 Y CB -0.069 38.251 38.460 -0.233 0.000 1.015 92 Y HN 0.290 nan 8.280 nan 0.000 0.547 93 I N 3.192 123.436 120.570 -0.544 0.000 2.420 93 I HA 0.343 4.512 4.170 -0.001 0.000 0.282 93 I C -2.438 173.506 176.117 -0.288 0.000 1.019 93 I CA -2.474 58.610 61.300 -0.360 0.000 1.130 93 I CB 1.771 39.511 38.000 -0.433 0.000 1.262 93 I HN -0.072 nan 8.210 nan 0.000 0.454 94 P HA 0.127 nan 4.420 nan 0.000 0.288 94 P C -0.921 176.335 177.300 -0.073 0.000 1.291 94 P CA -0.390 62.641 63.100 -0.116 0.000 0.766 94 P CB 0.463 32.107 31.700 -0.094 0.000 1.242 95 Q N -0.654 119.118 119.800 -0.046 0.000 3.990 95 Q HA 0.133 4.472 4.340 -0.001 0.000 0.175 95 Q C 0.529 176.521 176.000 -0.013 0.000 0.875 95 Q CA -0.191 55.604 55.803 -0.013 0.000 0.761 95 Q CB -0.426 28.316 28.738 0.008 0.000 1.491 95 Q HN 0.667 nan 8.270 nan 0.000 0.457 96 C N -0.406 118.882 119.300 -0.020 0.000 2.403 96 C HA 0.144 4.603 4.460 -0.001 0.000 0.282 96 C C 1.751 176.734 174.990 -0.012 0.000 1.297 96 C CA 1.186 60.188 59.018 -0.027 0.000 1.785 96 C CB -1.148 26.574 27.740 -0.030 0.000 1.963 96 C HN 1.064 nan 8.230 nan 0.000 0.507 97 G N 1.134 109.939 108.800 0.007 0.000 2.199 97 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.254 97 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.254 97 G C 0.622 175.532 174.900 0.017 0.000 0.982 97 G CA 0.791 45.900 45.100 0.015 0.000 0.632 97 G HN 0.893 nan 8.290 nan 0.000 0.529 98 E N -0.833 119.376 120.200 0.015 0.000 2.639 98 E HA 0.257 4.607 4.350 -0.001 0.000 0.225 98 E C 1.586 178.205 176.600 0.031 0.000 0.921 98 E CA 0.144 56.554 56.400 0.017 0.000 1.184 98 E CB -0.321 29.380 29.700 0.001 0.000 1.160 98 E HN 0.943 nan 8.360 nan 0.000 0.547 99 C N 0.850 120.182 119.300 0.053 0.000 2.633 99 C HA 0.298 4.758 4.460 -0.001 0.000 0.345 99 C C 1.906 176.966 174.990 0.115 0.000 1.384 99 C CA -0.369 58.705 59.018 0.093 0.000 2.418 99 C CB 1.276 29.093 27.740 0.127 0.000 2.425 99 C HN 0.334 nan 8.230 nan 0.000 0.705 100 K N -0.334 120.148 120.400 0.136 0.000 2.074 100 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 100 K C 1.691 178.268 176.600 -0.038 0.000 1.048 100 K CA 2.102 58.396 56.287 0.011 0.000 0.926 100 K CB -0.289 32.160 32.500 -0.084 0.000 0.713 100 K HN 0.794 nan 8.250 nan 0.000 0.444 101 F N 0.631 120.578 119.950 -0.005 0.000 2.128 101 F HA -0.146 4.381 4.527 -0.001 0.000 0.295 101 F C 2.690 178.491 175.800 0.001 0.000 1.100 101 F CA 0.662 58.661 58.000 -0.002 0.000 1.260 101 F CB -0.953 38.046 39.000 -0.002 0.000 1.009 101 F HN 0.074 nan 8.300 nan 0.000 0.476 102 C N 0.431 119.856 119.300 0.209 0.000 2.410 102 C HA -0.140 4.320 4.460 -0.001 0.000 0.281 102 C C 2.727 177.760 174.990 0.072 0.000 1.318 102 C CA 0.759 59.844 59.018 0.113 0.000 1.776 102 C CB -1.411 26.376 27.740 0.077 0.000 1.942 102 C HN 0.415 nan 8.230 nan 0.000 0.508 103 L N 0.344 121.599 121.223 0.054 0.000 2.492 103 L HA 0.071 4.410 4.340 -0.001 0.000 0.223 103 L C 0.830 177.704 176.870 0.007 0.000 1.132 103 L CA 0.342 55.196 54.840 0.023 0.000 0.850 103 L CB -0.499 41.566 42.059 0.010 0.000 0.966 103 L HN 0.359 nan 8.230 nan 0.000 0.454 104 N N 0.628 119.329 118.700 0.002 0.000 2.422 104 N HA 0.155 4.894 4.740 -0.001 0.000 0.266 104 N C -1.971 173.543 175.510 0.006 0.000 1.007 104 N CA -1.830 51.208 53.050 -0.020 0.000 0.941 104 N CB 1.910 40.356 38.487 -0.070 0.000 1.115 104 N HN -0.204 nan 8.380 nan 0.000 0.492 105 P HA 0.018 nan 4.420 nan 0.000 0.226 105 P C 0.315 177.616 177.300 0.002 0.000 1.153 105 P CA 1.089 64.194 63.100 0.008 0.000 0.777 105 P CB 0.362 32.064 31.700 0.003 0.000 0.794 106 K N -1.596 118.801 120.400 -0.005 0.000 2.487 106 K HA 0.117 4.436 4.320 -0.001 0.000 0.192 106 K C 0.751 177.356 176.600 0.008 0.000 1.027 106 K CA 0.501 56.783 56.287 -0.008 0.000 1.054 106 K CB 0.129 32.620 32.500 -0.016 0.000 0.824 106 K HN 0.103 nan 8.250 nan 0.000 0.510 107 T N -0.054 114.520 114.554 0.034 0.000 2.816 107 T HA 0.168 4.518 4.350 -0.001 0.000 0.299 107 T C -0.998 173.760 174.700 0.097 0.000 1.230 107 T CA -0.860 61.285 62.100 0.074 0.000 1.007 107 T CB 1.172 70.123 68.868 0.138 0.000 1.289 107 T HN 0.208 nan 8.240 nan 0.000 0.508 108 N N 1.668 120.435 118.700 0.112 0.000 2.118 108 N HA 0.119 4.859 4.740 -0.001 0.000 0.226 108 N C -0.072 175.496 175.510 0.097 0.000 1.305 108 N CA -0.205 52.914 53.050 0.115 0.000 0.890 108 N CB 0.005 38.570 38.487 0.130 0.000 1.118 108 N HN 0.492 nan 8.380 nan 0.000 0.511 109 L N 1.980 123.266 121.223 0.105 0.000 2.391 109 L HA 0.198 4.538 4.340 -0.001 0.000 0.249 109 L C 0.590 177.348 176.870 -0.186 0.000 1.308 109 L CA -0.540 54.291 54.840 -0.015 0.000 1.209 109 L CB -0.504 41.545 42.059 -0.016 0.000 1.401 109 L HN 0.172 nan 8.230 nan 0.000 0.416 110 C N 2.395 121.628 119.300 -0.111 0.000 2.611 110 C HA 0.001 4.460 4.460 -0.001 0.000 0.416 110 C C 1.663 176.467 174.990 -0.311 0.000 1.366 110 C CA -0.192 58.739 59.018 -0.146 0.000 1.761 110 C CB 0.312 28.013 27.740 -0.066 0.000 2.619 110 C HN 0.698 nan 8.230 nan 0.000 0.606 111 Q N 2.925 122.484 119.800 -0.402 0.000 2.247 111 Q HA 0.031 4.371 4.340 -0.001 0.000 0.211 111 Q C 1.812 177.704 176.000 -0.181 0.000 0.861 111 Q CA 0.032 55.609 55.803 -0.376 0.000 0.949 111 Q CB -0.176 28.232 28.738 -0.550 0.000 1.115 111 Q HN 0.839 nan 8.270 nan 0.000 0.507 112 K N 2.187 122.515 120.400 -0.120 0.000 2.127 112 K HA -0.177 4.142 4.320 -0.001 0.000 0.212 112 K C 1.641 178.194 176.600 -0.078 0.000 1.050 112 K CA 1.819 58.060 56.287 -0.076 0.000 0.929 112 K CB -0.143 32.318 32.500 -0.065 0.000 0.715 112 K HN 0.448 nan 8.250 nan 0.000 0.457 113 I N -4.510 116.005 120.570 -0.091 0.000 4.160 113 I HA 0.351 4.521 4.170 -0.001 0.000 0.325 113 I C 1.262 177.325 176.117 -0.089 0.000 1.455 113 I CA -0.500 60.750 61.300 -0.084 0.000 1.142 113 I CB 0.420 38.371 38.000 -0.082 0.000 1.262 113 I HN -0.152 nan 8.210 nan 0.000 0.483 114 R N 2.174 122.611 120.500 -0.106 0.000 2.103 114 R HA -0.112 4.227 4.340 -0.001 0.000 0.242 114 R C 1.813 178.065 176.300 -0.081 0.000 1.142 114 R CA 2.445 58.482 56.100 -0.105 0.000 0.960 114 R CB -1.035 29.183 30.300 -0.136 0.000 0.858 114 R HN 0.403 nan 8.270 nan 0.000 0.439 115 V N 0.149 120.021 119.914 -0.071 0.000 2.233 115 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 115 V C 2.316 178.381 176.094 -0.048 0.000 1.050 115 V CA 2.538 64.806 62.300 -0.052 0.000 1.010 115 V CB -1.254 30.544 31.823 -0.042 0.000 0.637 115 V HN 0.657 nan 8.190 nan 0.000 0.444 116 T N -1.029 113.493 114.554 -0.054 0.000 2.720 116 T HA -0.370 3.979 4.350 -0.001 0.000 0.268 116 T C 1.849 176.512 174.700 -0.061 0.000 1.037 116 T CA 2.004 64.071 62.100 -0.055 0.000 1.144 116 T CB -0.514 68.314 68.868 -0.066 0.000 0.864 116 T HN 0.535 nan 8.240 nan 0.000 0.444 117 Q N 1.479 121.236 119.800 -0.072 0.000 2.084 117 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 117 Q C 2.605 178.567 176.000 -0.063 0.000 0.978 117 Q CA 1.707 57.465 55.803 -0.075 0.000 0.844 117 Q CB -0.837 27.849 28.738 -0.087 0.000 0.898 117 Q HN 0.667 nan 8.270 nan 0.000 0.426 118 G N 0.524 109.289 108.800 -0.059 0.000 2.448 118 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 118 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 118 G C 1.061 175.946 174.900 -0.025 0.000 1.127 118 G CA 0.705 45.777 45.100 -0.047 0.000 0.766 118 G HN 0.314 nan 8.290 nan 0.000 0.552 119 K N -0.079 120.309 120.400 -0.020 0.000 2.404 119 K HA 0.301 4.620 4.320 -0.001 0.000 0.194 119 K C 1.232 177.839 176.600 0.012 0.000 1.023 119 K CA 0.297 56.582 56.287 -0.005 0.000 1.094 119 K CB 0.451 32.947 32.500 -0.006 0.000 0.841 119 K HN 0.250 nan 8.250 nan 0.000 0.523 120 G N 2.023 110.833 108.800 0.018 0.000 2.298 120 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.287 120 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.287 120 G C -0.370 174.582 174.900 0.086 0.000 1.075 120 G CA -0.007 45.141 45.100 0.079 0.000 0.960 120 G HN 0.168 nan 8.290 nan 0.000 0.502 121 L N -1.613 119.593 121.223 -0.028 0.000 2.376 121 L HA 0.721 5.061 4.340 -0.001 0.000 0.258 121 L C 0.460 177.184 176.870 -0.243 0.000 1.013 121 L CA -1.551 53.220 54.840 -0.115 0.000 0.822 121 L CB 1.654 43.681 42.059 -0.054 0.000 1.388 121 L HN 0.165 nan 8.230 nan 0.000 0.413 122 M N 1.569 120.972 119.600 -0.328 0.000 2.103 122 M HA 0.252 4.732 4.480 -0.001 0.000 0.291 122 M C -1.658 174.551 176.300 -0.152 0.000 1.216 122 M CA -1.333 53.795 55.300 -0.287 0.000 1.132 122 M CB 0.288 32.721 32.600 -0.278 0.000 1.396 122 M HN 0.211 nan 8.290 nan 0.000 0.479 123 P HA -0.162 nan 4.420 nan 0.000 0.217 123 P C 0.266 177.531 177.300 -0.058 0.000 1.148 123 P CA 1.371 64.425 63.100 -0.076 0.000 0.828 123 P CB -0.204 31.460 31.700 -0.059 0.000 0.783 124 D N -1.562 118.804 120.400 -0.057 0.000 2.363 124 D HA 0.011 4.650 4.640 -0.001 0.000 0.226 124 D C 1.346 177.622 176.300 -0.039 0.000 1.020 124 D CA 0.807 54.783 54.000 -0.040 0.000 0.892 124 D CB -0.934 39.846 40.800 -0.033 0.000 0.900 124 D HN 0.239 nan 8.370 nan 0.000 0.531 125 G N 0.182 108.952 108.800 -0.051 0.000 2.157 125 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 125 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 125 G C 0.405 175.286 174.900 -0.032 0.000 0.979 125 G CA 0.680 45.757 45.100 -0.038 0.000 0.650 125 G HN 0.843 nan 8.290 nan 0.000 0.529 126 T N -2.446 112.080 114.554 -0.047 0.000 2.930 126 T HA 0.772 5.122 4.350 -0.001 0.000 0.290 126 T C -0.122 174.551 174.700 -0.045 0.000 1.052 126 T CA 0.311 62.395 62.100 -0.027 0.000 1.017 126 T CB 2.208 71.066 68.868 -0.018 0.000 1.137 126 T HN 1.153 nan 8.240 nan 0.000 0.511 127 S N -0.532 115.185 115.700 0.028 0.000 2.549 127 S HA 0.442 4.912 4.470 -0.001 0.000 0.297 127 S C 0.725 175.375 174.600 0.084 0.000 1.115 127 S CA -0.949 57.329 58.200 0.129 0.000 1.059 127 S CB 0.851 64.199 63.200 0.247 0.000 1.046 127 S HN 0.658 nan 8.310 nan 0.000 0.506 128 R N 1.919 122.476 120.500 0.095 0.000 2.334 128 R HA 0.198 4.538 4.340 -0.001 0.000 0.216 128 R C -0.778 175.367 176.300 -0.259 0.000 0.905 128 R CA 0.207 56.214 56.100 -0.154 0.000 1.064 128 R CB -0.385 29.759 30.300 -0.261 0.000 1.046 128 R HN 0.500 nan 8.270 nan 0.000 0.508 129 F N 1.032 121.010 119.950 0.047 0.000 2.422 129 F HA 0.356 4.882 4.527 -0.001 0.000 0.333 129 F C 0.838 176.641 175.800 0.005 0.000 1.095 129 F CA -0.743 57.239 58.000 -0.029 0.000 1.038 129 F CB 1.642 40.555 39.000 -0.144 0.000 1.156 129 F HN -0.181 nan 8.300 nan 0.000 0.483 130 T N -0.838 113.855 114.554 0.231 0.000 2.956 130 T HA 0.571 4.921 4.350 -0.001 0.000 0.312 130 T C -1.489 173.297 174.700 0.142 0.000 1.151 130 T CA -0.906 61.287 62.100 0.155 0.000 1.024 130 T CB 1.233 70.174 68.868 0.122 0.000 1.140 130 T HN 0.874 nan 8.240 nan 0.000 0.473 131 C N 3.461 122.859 119.300 0.162 0.000 2.727 131 C HA 0.644 5.104 4.460 -0.001 0.000 0.369 131 C C -0.231 174.932 174.990 0.288 0.000 1.067 131 C CA -0.448 58.695 59.018 0.207 0.000 1.273 131 C CB -0.713 27.134 27.740 0.178 0.000 1.778 131 C HN 1.190 nan 8.230 nan 0.000 0.467 132 K N 4.394 124.908 120.400 0.191 0.000 3.125 132 K HA -0.178 4.142 4.320 -0.001 0.000 0.268 132 K C 1.110 177.779 176.600 0.114 0.000 1.078 132 K CA 1.108 57.475 56.287 0.134 0.000 0.775 132 K CB -1.541 31.029 32.500 0.117 0.000 1.253 132 K HN 1.980 nan 8.250 nan 0.000 0.486 133 G N -0.249 108.616 108.800 0.109 0.000 2.284 133 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.261 133 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.261 133 G C 0.034 175.000 174.900 0.111 0.000 0.997 133 G CA 1.005 46.158 45.100 0.089 0.000 0.621 133 G HN 0.363 nan 8.290 nan 0.000 0.534 134 K N 1.375 121.873 120.400 0.164 0.000 2.172 134 K HA 0.495 4.815 4.320 -0.001 0.000 0.276 134 K C -0.024 176.686 176.600 0.183 0.000 1.013 134 K CA -0.234 56.169 56.287 0.194 0.000 0.913 134 K CB 1.115 33.795 32.500 0.300 0.000 1.055 134 K HN 0.087 nan 8.250 nan 0.000 0.461 135 T N 3.906 118.547 114.554 0.145 0.000 2.834 135 T HA 0.181 4.530 4.350 -0.001 0.000 0.298 135 T C 0.232 175.003 174.700 0.119 0.000 0.966 135 T CA -0.269 61.907 62.100 0.127 0.000 1.141 135 T CB 0.142 69.075 68.868 0.107 0.000 0.905 135 T HN 0.234 nan 8.240 nan 0.000 0.535 136 I N 4.110 124.746 120.570 0.109 0.000 2.377 136 I HA 0.373 4.543 4.170 -0.001 0.000 0.293 136 I C 0.359 176.550 176.117 0.124 0.000 0.987 136 I CA -1.018 60.300 61.300 0.029 0.000 1.185 136 I CB 1.095 39.024 38.000 -0.118 0.000 1.341 136 I HN 0.489 nan 8.210 nan 0.000 0.455 137 L N 5.219 126.482 121.223 0.068 0.000 2.418 137 L HA 0.315 4.654 4.340 -0.001 0.000 0.265 137 L C 0.956 177.936 176.870 0.183 0.000 1.143 137 L CA -0.508 54.423 54.840 0.152 0.000 0.809 137 L CB 0.414 42.515 42.059 0.071 0.000 1.124 137 L HN 0.486 nan 8.230 nan 0.000 0.456 138 H N 0.348 119.542 119.070 0.206 0.000 2.534 138 H HA 0.204 4.759 4.556 -0.001 0.000 0.364 138 H C -1.354 174.074 175.328 0.166 0.000 1.328 138 H CA -0.071 56.128 56.048 0.252 0.000 1.415 138 H CB 1.541 31.413 29.762 0.183 0.000 1.573 138 H HN 0.416 nan 8.280 nan 0.000 0.601 139 Y N 0.053 120.418 120.300 0.108 0.000 2.441 139 Y HA 0.131 4.680 4.550 -0.001 0.000 0.334 139 Y C 0.116 176.005 175.900 -0.018 0.000 1.061 139 Y CA -0.946 57.140 58.100 -0.024 0.000 1.032 139 Y CB 0.764 39.155 38.460 -0.115 0.000 1.266 139 Y HN 0.775 nan 8.280 nan 0.000 0.441 140 M N 4.864 124.077 119.600 -0.645 0.000 2.642 140 M HA -0.331 4.149 4.480 -0.001 0.000 0.184 140 M C 1.215 177.403 176.300 -0.187 0.000 0.572 140 M CA 1.728 56.697 55.300 -0.552 0.000 0.537 140 M CB -1.669 30.379 32.600 -0.920 0.000 1.960 140 M HN 1.357 nan 8.290 nan 0.000 0.659 141 G N -0.960 107.797 108.800 -0.073 0.000 2.189 141 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.267 141 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.267 141 G C 0.586 175.528 174.900 0.071 0.000 0.975 141 G CA 1.756 46.858 45.100 0.003 0.000 0.644 141 G HN 0.806 nan 8.290 nan 0.000 0.537 142 T N -3.924 110.675 114.554 0.076 0.000 3.056 142 T HA 0.443 4.793 4.350 -0.001 0.000 0.243 142 T C 1.239 176.020 174.700 0.135 0.000 0.995 142 T CA 1.158 63.318 62.100 0.099 0.000 1.091 142 T CB 0.082 68.993 68.868 0.073 0.000 0.990 142 T HN 1.306 nan 8.240 nan 0.000 0.464 143 S N 2.331 118.099 115.700 0.114 0.000 3.310 143 S HA -0.143 4.327 4.470 -0.001 0.000 0.381 143 S C 0.998 175.594 174.600 -0.007 0.000 0.908 143 S CA 0.736 58.962 58.200 0.043 0.000 1.333 143 S CB -1.698 61.569 63.200 0.112 0.000 0.931 143 S HN 1.010 nan 8.310 nan 0.000 0.570 144 T N -2.244 112.240 114.554 -0.116 0.000 3.129 144 T HA 0.193 4.542 4.350 -0.001 0.000 0.251 144 T C 0.459 175.226 174.700 0.112 0.000 1.117 144 T CA 0.026 62.103 62.100 -0.038 0.000 1.034 144 T CB -0.219 68.627 68.868 -0.036 0.000 0.968 144 T HN 0.365 nan 8.240 nan 0.000 0.526 145 F N 2.886 122.844 119.950 0.014 0.000 2.833 145 F HA 0.649 5.176 4.527 -0.001 0.000 0.327 145 F C 0.829 176.697 175.800 0.113 0.000 1.184 145 F CA -1.612 56.427 58.000 0.066 0.000 1.328 145 F CB -1.167 37.923 39.000 0.150 0.000 1.440 145 F HN 0.203 nan 8.300 nan 0.000 0.569 146 S N -0.821 114.956 115.700 0.128 0.000 2.550 146 S HA 0.318 4.788 4.470 -0.001 0.000 0.270 146 S C 0.811 175.380 174.600 -0.051 0.000 1.145 146 S CA -0.575 57.695 58.200 0.117 0.000 0.852 146 S CB 1.208 64.444 63.200 0.059 0.000 1.119 146 S HN 0.345 nan 8.310 nan 0.000 0.465 147 E N 0.966 121.170 120.200 0.007 0.000 2.153 147 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 147 E C -0.625 175.720 176.600 -0.425 0.000 0.988 147 E CA 1.294 57.581 56.400 -0.188 0.000 0.811 147 E CB 0.070 29.771 29.700 0.001 0.000 0.746 147 E HN 0.578 nan 8.360 nan 0.000 0.466 148 Y N -1.154 119.200 120.300 0.091 0.000 2.492 148 Y HA 0.369 4.918 4.550 -0.001 0.000 0.346 148 Y C -0.041 175.977 175.900 0.198 0.000 0.997 148 Y CA -0.653 57.514 58.100 0.111 0.000 1.025 148 Y CB 2.570 41.092 38.460 0.103 0.000 1.263 148 Y HN -0.314 nan 8.280 nan 0.000 0.454 149 T N 1.840 116.582 114.554 0.314 0.000 2.883 149 T HA 0.754 5.104 4.350 -0.001 0.000 0.301 149 T C -1.934 172.878 174.700 0.187 0.000 1.158 149 T CA -0.543 61.757 62.100 0.334 0.000 1.007 149 T CB 1.122 70.167 68.868 0.294 0.000 1.186 149 T HN 0.338 nan 8.240 nan 0.000 0.499 150 V N 4.033 124.009 119.914 0.103 0.000 2.495 150 V HA 0.795 4.915 4.120 -0.001 0.000 0.298 150 V C 0.079 176.231 176.094 0.097 0.000 1.031 150 V CA -0.624 61.711 62.300 0.058 0.000 0.871 150 V CB 1.258 33.063 31.823 -0.031 0.000 0.988 150 V HN 0.863 nan 8.190 nan 0.000 0.432 151 V N 1.634 121.578 119.914 0.050 0.000 3.141 151 V HA 1.024 5.144 4.120 -0.001 0.000 0.312 151 V C 0.237 176.323 176.094 -0.013 0.000 1.157 151 V CA -0.938 61.377 62.300 0.025 0.000 1.041 151 V CB 1.796 33.641 31.823 0.036 0.000 1.071 151 V HN 1.130 nan 8.190 nan 0.000 0.441 152 A N 1.392 124.192 122.820 -0.033 0.000 2.425 152 A HA 0.390 4.709 4.320 -0.001 0.000 0.242 152 A C 0.995 178.575 177.584 -0.006 0.000 1.077 152 A CA 0.447 52.467 52.037 -0.028 0.000 0.781 152 A CB -0.033 18.939 19.000 -0.048 0.000 1.020 152 A HN 1.275 nan 8.150 nan 0.000 0.494 153 D N 0.650 121.063 120.400 0.022 0.000 2.371 153 D HA -0.149 4.490 4.640 -0.001 0.000 0.221 153 D C 0.909 177.215 176.300 0.011 0.000 0.986 153 D CA 1.262 55.282 54.000 0.035 0.000 0.899 153 D CB -0.460 40.398 40.800 0.096 0.000 0.902 153 D HN 0.627 nan 8.370 nan 0.000 0.530 154 I N -3.446 117.116 120.570 -0.014 0.000 3.904 154 I HA 0.288 4.457 4.170 -0.001 0.000 0.333 154 I C 0.166 176.255 176.117 -0.046 0.000 1.361 154 I CA -0.420 60.862 61.300 -0.031 0.000 1.116 154 I CB 0.220 38.193 38.000 -0.045 0.000 1.028 154 I HN -0.223 nan 8.210 nan 0.000 0.398 155 S N 1.024 116.698 115.700 -0.045 0.000 2.624 155 S HA 0.418 4.888 4.470 -0.001 0.000 0.246 155 S C 0.002 174.570 174.600 -0.053 0.000 1.072 155 S CA -0.300 57.861 58.200 -0.065 0.000 1.045 155 S CB 0.620 63.786 63.200 -0.057 0.000 0.851 155 S HN 0.198 nan 8.310 nan 0.000 0.480 156 V N 1.780 121.671 119.914 -0.038 0.000 2.577 156 V HA 0.764 4.883 4.120 -0.001 0.000 0.303 156 V C -0.364 175.716 176.094 -0.023 0.000 1.042 156 V CA -0.929 61.356 62.300 -0.025 0.000 0.872 156 V CB 1.550 33.369 31.823 -0.006 0.000 0.998 156 V HN 0.373 nan 8.190 nan 0.000 0.423 157 A N 4.183 126.988 122.820 -0.025 0.000 2.288 157 A HA 0.673 4.992 4.320 -0.001 0.000 0.320 157 A C -0.235 177.344 177.584 -0.009 0.000 1.217 157 A CA -0.615 51.412 52.037 -0.017 0.000 0.840 157 A CB 0.746 19.734 19.000 -0.020 0.000 1.179 157 A HN 0.771 nan 8.150 nan 0.000 0.504 158 K N 3.824 124.221 120.400 -0.004 0.000 2.262 158 K HA 0.518 4.838 4.320 -0.001 0.000 0.282 158 K C -0.309 176.290 176.600 -0.002 0.000 1.066 158 K CA -0.275 56.012 56.287 -0.001 0.000 0.901 158 K CB 0.251 32.753 32.500 0.003 0.000 1.089 158 K HN 0.766 nan 8.250 nan 0.000 0.476 159 I N -0.647 119.922 120.570 -0.001 0.000 3.237 159 I HA 0.428 4.597 4.170 -0.001 0.000 0.308 159 I C -0.202 175.919 176.117 0.005 0.000 1.093 159 I CA -1.101 60.199 61.300 0.000 0.000 1.001 159 I CB 1.246 39.246 38.000 -0.001 0.000 1.245 159 I HN 0.427 nan 8.210 nan 0.000 0.485 160 D N 2.472 122.877 120.400 0.010 0.000 2.434 160 D HA 0.137 4.776 4.640 -0.001 0.000 0.252 160 D C -1.765 174.544 176.300 0.015 0.000 1.185 160 D CA -1.682 52.326 54.000 0.012 0.000 0.886 160 D CB 1.379 42.189 40.800 0.016 0.000 1.148 160 D HN 0.294 nan 8.370 nan 0.000 0.483 161 P HA -0.116 nan 4.420 nan 0.000 0.216 161 P C 1.589 178.897 177.300 0.014 0.000 1.150 161 P CA 0.871 63.977 63.100 0.011 0.000 0.837 161 P CB 0.175 31.879 31.700 0.008 0.000 0.786 162 L N -1.701 119.530 121.223 0.013 0.000 2.362 162 L HA -0.042 4.297 4.340 -0.001 0.000 0.219 162 L C 1.215 178.103 176.870 0.030 0.000 1.134 162 L CA -0.126 54.723 54.840 0.014 0.000 0.807 162 L CB -0.949 41.112 42.059 0.004 0.000 0.927 162 L HN -0.085 nan 8.230 nan 0.000 0.447 163 A N 1.497 124.344 122.820 0.045 0.000 2.520 163 A HA 0.199 4.519 4.320 -0.001 0.000 0.245 163 A C -2.000 175.630 177.584 0.077 0.000 1.072 163 A CA -0.877 51.212 52.037 0.088 0.000 0.761 163 A CB -0.524 18.532 19.000 0.093 0.000 1.004 163 A HN 0.000 nan 8.150 nan 0.000 0.499 164 P HA 0.126 nan 4.420 nan 0.000 0.274 164 P C 0.769 178.091 177.300 0.038 0.000 1.291 164 P CA -0.106 63.039 63.100 0.075 0.000 0.815 164 P CB 0.585 32.352 31.700 0.111 0.000 0.897 165 L N 2.535 123.765 121.223 0.012 0.000 2.127 165 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 165 L C 1.887 178.741 176.870 -0.025 0.000 1.089 165 L CA 1.685 56.517 54.840 -0.012 0.000 0.757 165 L CB -0.864 41.184 42.059 -0.018 0.000 0.899 165 L HN 0.375 nan 8.230 nan 0.000 0.434 166 D N -0.577 119.814 120.400 -0.014 0.000 2.378 166 D HA -0.132 4.508 4.640 -0.001 0.000 0.227 166 D C 1.528 177.815 176.300 -0.023 0.000 1.012 166 D CA 0.729 54.719 54.000 -0.017 0.000 0.905 166 D CB 0.236 41.033 40.800 -0.004 0.000 0.895 166 D HN 0.234 nan 8.370 nan 0.000 0.532 167 K N -0.033 120.341 120.400 -0.044 0.000 2.363 167 K HA 0.084 4.403 4.320 -0.001 0.000 0.215 167 K C 2.018 178.495 176.600 -0.205 0.000 1.179 167 K CA 0.964 57.188 56.287 -0.105 0.000 0.856 167 K CB -0.529 31.916 32.500 -0.092 0.000 1.371 167 K HN 0.031 nan 8.250 nan 0.000 0.455 168 V N 0.765 120.544 119.914 -0.225 0.000 2.982 168 V HA -0.225 3.895 4.120 -0.001 0.000 0.265 168 V C 2.058 178.068 176.094 -0.141 0.000 1.122 168 V CA 1.644 63.804 62.300 -0.235 0.000 1.143 168 V CB -1.864 29.875 31.823 -0.140 0.000 0.726 168 V HN 0.438 nan 8.190 nan 0.000 0.507 169 C N -0.509 118.732 119.300 -0.099 0.000 2.419 169 C HA 0.019 4.478 4.460 -0.001 0.000 0.283 169 C C 2.369 177.317 174.990 -0.070 0.000 1.373 169 C CA 0.495 59.474 59.018 -0.065 0.000 1.781 169 C CB -1.864 25.848 27.740 -0.048 0.000 1.886 169 C HN 0.581 nan 8.230 nan 0.000 0.520 170 L N 0.356 121.515 121.223 -0.108 0.000 2.376 170 L HA 0.033 4.373 4.340 -0.001 0.000 0.219 170 L C 2.509 179.301 176.870 -0.130 0.000 1.133 170 L CA 0.938 55.703 54.840 -0.126 0.000 0.816 170 L CB -0.477 41.478 42.059 -0.173 0.000 0.933 170 L HN 0.383 nan 8.230 nan 0.000 0.449 171 L N -0.280 120.867 121.223 -0.127 0.000 2.610 171 L HA -0.002 4.337 4.340 -0.001 0.000 0.232 171 L C 2.349 179.270 176.870 0.084 0.000 1.149 171 L CA 0.335 55.122 54.840 -0.088 0.000 0.872 171 L CB -0.599 41.381 42.059 -0.132 0.000 0.992 171 L HN 0.247 nan 8.230 nan 0.000 0.447 172 G N -1.515 107.337 108.800 0.087 0.000 2.534 172 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 172 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 172 G C 1.019 176.164 174.900 0.409 0.000 1.128 172 G CA 0.832 46.031 45.100 0.166 0.000 0.784 172 G HN 0.469 nan 8.290 nan 0.000 0.542 173 C N -2.672 116.851 119.300 0.371 0.000 3.475 173 C HA 0.507 4.966 4.460 -0.001 0.000 0.103 173 C C 2.849 178.006 174.990 0.279 0.000 2.708 173 C CA 1.484 60.823 59.018 0.535 0.000 0.858 173 C CB -0.312 27.683 27.740 0.425 0.000 1.746 173 C HN 0.428 nan 8.230 nan 0.000 0.602 174 G N 2.157 111.040 108.800 0.138 0.000 2.808 174 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.225 174 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.225 174 G C 1.271 176.133 174.900 -0.064 0.000 1.210 174 G CA 2.118 47.242 45.100 0.040 0.000 0.777 174 G HN 0.753 nan 8.290 nan 0.000 0.640 175 I N 0.406 120.824 120.570 -0.254 0.000 2.099 175 I HA -0.202 3.968 4.170 -0.001 0.000 0.239 175 I C 3.111 179.163 176.117 -0.107 0.000 1.066 175 I CA 1.609 62.672 61.300 -0.395 0.000 1.324 175 I CB -0.592 37.003 38.000 -0.674 0.000 1.037 175 I HN 0.164 nan 8.210 nan 0.000 0.401 176 S N 0.289 115.936 115.700 -0.089 0.000 2.374 176 S HA -0.197 4.273 4.470 -0.001 0.000 0.227 176 S C 2.032 176.694 174.600 0.104 0.000 1.037 176 S CA 2.065 60.234 58.200 -0.051 0.000 1.024 176 S CB -0.478 62.487 63.200 -0.391 0.000 0.861 176 S HN 0.491 nan 8.310 nan 0.000 0.456 177 T N 1.514 116.080 114.554 0.020 0.000 2.643 177 T HA -0.061 4.289 4.350 -0.001 0.000 0.264 177 T C 2.108 176.852 174.700 0.074 0.000 1.045 177 T CA 1.424 63.561 62.100 0.063 0.000 1.155 177 T CB -1.054 67.912 68.868 0.162 0.000 0.863 177 T HN 0.539 nan 8.240 nan 0.000 0.420 178 G N 0.255 109.102 108.800 0.078 0.000 2.491 178 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 178 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 178 G C 1.420 176.364 174.900 0.073 0.000 1.180 178 G CA 1.078 46.208 45.100 0.050 0.000 0.774 178 G HN 0.494 nan 8.290 nan 0.000 0.562 179 Y N 2.077 122.390 120.300 0.021 0.000 2.081 179 Y HA -0.115 4.435 4.550 -0.001 0.000 0.280 179 Y C 2.791 178.738 175.900 0.077 0.000 1.163 179 Y CA 1.662 59.809 58.100 0.079 0.000 1.135 179 Y CB -0.804 37.749 38.460 0.155 0.000 0.970 179 Y HN 0.110 nan 8.280 nan 0.000 0.498 180 G N -0.570 108.236 108.800 0.010 0.000 2.443 180 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 180 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 180 G C 1.833 176.508 174.900 -0.374 0.000 1.131 180 G CA 0.830 45.619 45.100 -0.518 0.000 0.775 180 G HN 0.640 nan 8.290 nan 0.000 0.547 181 A N 0.941 123.675 122.820 -0.144 0.000 1.978 181 A HA 0.239 4.558 4.320 -0.001 0.000 0.220 181 A C 2.697 180.359 177.584 0.130 0.000 1.170 181 A CA 2.301 54.351 52.037 0.023 0.000 0.636 181 A CB -0.488 18.588 19.000 0.127 0.000 0.810 181 A HN 0.675 nan 8.150 nan 0.000 0.448 182 A N -1.128 121.653 122.820 -0.064 0.000 1.887 182 A HA 0.215 4.535 4.320 -0.001 0.000 0.212 182 A C 2.139 179.648 177.584 -0.125 0.000 1.198 182 A CA 1.324 53.336 52.037 -0.043 0.000 0.628 182 A CB -0.588 18.284 19.000 -0.214 0.000 0.847 182 A HN 0.331 nan 8.150 nan 0.000 0.449 183 V N 0.660 120.409 119.914 -0.275 0.000 2.488 183 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 183 V C 1.956 177.857 176.094 -0.322 0.000 1.046 183 V CA 2.191 64.302 62.300 -0.314 0.000 1.053 183 V CB -0.912 30.633 31.823 -0.464 0.000 0.679 183 V HN 0.621 nan 8.190 nan 0.000 0.458 184 N N -0.830 117.610 118.700 -0.433 0.000 2.420 184 N HA -0.055 4.685 4.740 -0.001 0.000 0.185 184 N C 1.793 177.167 175.510 -0.227 0.000 1.033 184 N CA 1.179 53.986 53.050 -0.406 0.000 0.879 184 N CB -0.014 38.063 38.487 -0.684 0.000 1.071 184 N HN 0.292 nan 8.380 nan 0.000 0.437 185 T N 0.649 115.097 114.554 -0.176 0.000 2.698 185 T HA 0.001 4.351 4.350 -0.001 0.000 0.260 185 T C 2.068 176.770 174.700 0.003 0.000 1.044 185 T CA 1.270 63.334 62.100 -0.061 0.000 1.149 185 T CB -0.383 68.479 68.868 -0.009 0.000 0.864 185 T HN 0.243 nan 8.240 nan 0.000 0.419 186 A N 0.907 123.755 122.820 0.046 0.000 1.897 186 A HA 0.064 4.384 4.320 -0.001 0.000 0.215 186 A C 1.100 178.660 177.584 -0.039 0.000 1.181 186 A CA 0.984 53.058 52.037 0.062 0.000 0.620 186 A CB -0.386 18.645 19.000 0.050 0.000 0.821 186 A HN 0.537 nan 8.150 nan 0.000 0.443 187 K N -0.782 119.554 120.400 -0.106 0.000 3.148 187 K HA -0.175 4.144 4.320 -0.001 0.000 0.267 187 K C -0.447 176.049 176.600 -0.173 0.000 0.996 187 K CA 0.579 56.796 56.287 -0.116 0.000 0.737 187 K CB -2.087 30.381 32.500 -0.055 0.000 1.308 187 K HN 0.700 nan 8.250 nan 0.000 0.470 188 L N -0.906 120.090 121.223 -0.379 0.000 2.525 188 L HA 0.154 4.494 4.340 -0.001 0.000 0.278 188 L C 0.414 177.171 176.870 -0.190 0.000 1.218 188 L CA -0.010 54.483 54.840 -0.579 0.000 0.878 188 L CB 0.453 42.044 42.059 -0.780 0.000 1.127 188 L HN -0.042 nan 8.230 nan 0.000 0.492 189 E N 3.315 123.478 120.200 -0.061 0.000 2.345 189 E HA 0.404 4.753 4.350 -0.001 0.000 0.259 189 E C -2.280 174.319 176.600 -0.002 0.000 1.117 189 E CA -1.697 54.698 56.400 -0.009 0.000 0.913 189 E CB -0.062 29.651 29.700 0.021 0.000 1.057 189 E HN 0.541 nan 8.360 nan 0.000 0.432 190 P HA 0.088 nan 4.420 nan 0.000 0.268 190 P C 0.439 177.747 177.300 0.014 0.000 1.205 190 P CA 0.920 64.024 63.100 0.006 0.000 0.771 190 P CB 0.629 32.331 31.700 0.003 0.000 0.858 191 G N 1.519 110.333 108.800 0.024 0.000 2.179 191 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 191 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 191 G C 0.295 175.228 174.900 0.054 0.000 0.977 191 G CA 0.267 45.385 45.100 0.029 0.000 0.641 191 G HN 0.735 nan 8.290 nan 0.000 0.533 192 S N -0.519 115.232 115.700 0.085 0.000 2.576 192 S HA 0.598 5.067 4.470 -0.001 0.000 0.276 192 S C 0.331 175.038 174.600 0.180 0.000 1.339 192 S CA -0.269 58.029 58.200 0.162 0.000 1.039 192 S CB 2.437 65.804 63.200 0.278 0.000 0.902 192 S HN 0.981 nan 8.310 nan 0.000 0.516 193 V N 2.185 122.225 119.914 0.209 0.000 2.408 193 V HA 0.268 4.388 4.120 -0.001 0.000 0.267 193 V C 0.164 176.400 176.094 0.237 0.000 1.047 193 V CA -0.640 61.770 62.300 0.183 0.000 0.937 193 V CB -0.401 31.516 31.823 0.158 0.000 0.999 193 V HN 1.093 nan 8.190 nan 0.000 0.472 194 C N 4.063 123.490 119.300 0.212 0.000 2.529 194 C HA 0.954 5.413 4.460 -0.001 0.000 0.329 194 C C 0.462 175.569 174.990 0.196 0.000 1.194 194 C CA -0.778 58.404 59.018 0.274 0.000 1.779 194 C CB 1.215 29.144 27.740 0.315 0.000 2.322 194 C HN 0.981 nan 8.230 nan 0.000 0.500 195 A N 1.360 124.332 122.820 0.254 0.000 2.393 195 A HA 0.825 5.145 4.320 -0.001 0.000 0.306 195 A C -1.320 176.432 177.584 0.279 0.000 1.050 195 A CA -0.316 51.805 52.037 0.140 0.000 0.724 195 A CB 1.072 20.142 19.000 0.118 0.000 1.248 195 A HN 0.764 nan 8.150 nan 0.000 0.424 196 V N 2.717 122.688 119.914 0.094 0.000 2.409 196 V HA 0.397 4.517 4.120 -0.001 0.000 0.290 196 V C -1.313 174.822 176.094 0.069 0.000 1.017 196 V CA -0.296 62.128 62.300 0.207 0.000 0.841 196 V CB 0.837 32.717 31.823 0.096 0.000 1.003 196 V HN 0.703 nan 8.190 nan 0.000 0.426 197 F N 2.665 122.693 119.950 0.131 0.000 2.411 197 F HA 0.704 5.231 4.527 -0.001 0.000 0.355 197 F C 1.004 176.858 175.800 0.090 0.000 1.117 197 F CA -0.157 57.903 58.000 0.100 0.000 1.139 197 F CB 1.327 40.384 39.000 0.095 0.000 1.120 197 F HN 0.766 nan 8.300 nan 0.000 0.493 198 G N 4.196 113.118 108.800 0.204 0.000 3.391 198 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.683 198 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.683 198 G C -0.733 174.229 174.900 0.103 0.000 1.071 198 G CA -1.054 44.133 45.100 0.143 0.000 0.904 198 G HN 0.717 nan 8.290 nan 0.000 0.452 199 L N 2.773 124.051 121.223 0.092 0.000 3.064 199 L HA 0.456 4.796 4.340 -0.001 0.000 0.233 199 L C 1.602 178.497 176.870 0.041 0.000 1.333 199 L CA 0.108 54.985 54.840 0.062 0.000 1.140 199 L CB -0.051 42.067 42.059 0.098 0.000 1.519 199 L HN 0.701 nan 8.230 nan 0.000 0.493 200 G N -0.625 108.204 108.800 0.049 0.000 2.574 200 G HA2 0.353 4.313 3.960 -0.001 0.000 0.248 200 G HA3 0.353 4.313 3.960 -0.001 0.000 0.248 200 G C 1.037 175.974 174.900 0.061 0.000 1.422 200 G CA 0.219 45.355 45.100 0.059 0.000 1.051 200 G HN 0.267 nan 8.290 nan 0.000 0.560 201 G N -1.041 107.828 108.800 0.115 0.000 2.476 201 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 201 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 201 G C 1.698 176.694 174.900 0.160 0.000 1.164 201 G CA 1.559 46.776 45.100 0.195 0.000 0.768 201 G HN 0.414 nan 8.290 nan 0.000 0.560 202 V N 1.546 121.517 119.914 0.095 0.000 2.295 202 V HA -0.080 4.040 4.120 -0.001 0.000 0.246 202 V C 3.170 179.296 176.094 0.053 0.000 1.049 202 V CA 2.104 64.447 62.300 0.072 0.000 1.024 202 V CB -1.122 30.750 31.823 0.081 0.000 0.648 202 V HN 0.459 nan 8.190 nan 0.000 0.447 203 G N -0.290 108.536 108.800 0.045 0.000 2.442 203 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 203 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 203 G C 1.567 176.436 174.900 -0.052 0.000 1.141 203 G CA 0.985 46.093 45.100 0.013 0.000 0.763 203 G HN 0.482 nan 8.290 nan 0.000 0.554 204 L N 0.476 121.634 121.223 -0.109 0.000 2.156 204 L HA 0.043 4.383 4.340 -0.001 0.000 0.208 204 L C 3.316 180.086 176.870 -0.167 0.000 1.095 204 L CA 0.801 55.417 54.840 -0.373 0.000 0.770 204 L CB -0.315 41.181 42.059 -0.938 0.000 0.914 204 L HN 0.297 nan 8.230 nan 0.000 0.439 205 A N -0.380 122.511 122.820 0.118 0.000 2.015 205 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 205 A C 2.311 179.962 177.584 0.111 0.000 1.163 205 A CA 1.203 53.370 52.037 0.218 0.000 0.646 205 A CB -0.528 18.525 19.000 0.089 0.000 0.806 205 A HN 0.189 nan 8.150 nan 0.000 0.448 206 V N 0.149 120.050 119.914 -0.022 0.000 2.379 206 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 206 V C 2.388 178.381 176.094 -0.167 0.000 1.044 206 V CA 1.839 64.017 62.300 -0.204 0.000 1.036 206 V CB -0.621 30.979 31.823 -0.370 0.000 0.664 206 V HN 0.569 nan 8.190 nan 0.000 0.453 207 I N -0.433 120.092 120.570 -0.075 0.000 2.142 207 I HA -0.352 3.818 4.170 -0.001 0.000 0.240 207 I C 2.560 178.732 176.117 0.091 0.000 1.078 207 I CA 2.260 63.558 61.300 -0.003 0.000 1.343 207 I CB -0.339 37.675 38.000 0.024 0.000 1.046 207 I HN 0.327 nan 8.210 nan 0.000 0.405 208 M N 0.829 120.540 119.600 0.186 0.000 2.106 208 M HA -0.203 4.277 4.480 -0.001 0.000 0.259 208 M C 2.162 178.596 176.300 0.223 0.000 1.068 208 M CA 2.445 57.904 55.300 0.266 0.000 1.100 208 M CB -0.545 32.281 32.600 0.376 0.000 1.351 208 M HN 0.290 nan 8.290 nan 0.000 0.404 209 G N -0.508 108.445 108.800 0.254 0.000 2.418 209 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 209 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 209 G C 1.394 176.362 174.900 0.114 0.000 1.158 209 G CA 1.037 46.323 45.100 0.311 0.000 0.771 209 G HN 0.597 nan 8.290 nan 0.000 0.545 210 C N 0.083 119.394 119.300 0.019 0.000 2.425 210 C HA 0.062 4.522 4.460 -0.001 0.000 0.277 210 C C 2.749 177.769 174.990 0.049 0.000 1.280 210 C CA 1.054 60.078 59.018 0.009 0.000 1.744 210 C CB -0.476 27.265 27.740 0.002 0.000 1.989 210 C HN 0.418 nan 8.230 nan 0.000 0.491 211 K N 1.689 122.133 120.400 0.073 0.000 2.026 211 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 211 K C 2.007 178.653 176.600 0.076 0.000 1.048 211 K CA 2.071 58.401 56.287 0.071 0.000 0.929 211 K CB -0.670 31.877 32.500 0.079 0.000 0.713 211 K HN 0.466 nan 8.250 nan 0.000 0.439 212 V N -1.619 118.364 119.914 0.114 0.000 2.626 212 V HA -0.030 4.090 4.120 -0.001 0.000 0.252 212 V C 1.986 178.133 176.094 0.089 0.000 1.067 212 V CA 1.804 64.177 62.300 0.121 0.000 1.081 212 V CB -1.064 30.888 31.823 0.216 0.000 0.686 212 V HN 0.230 nan 8.190 nan 0.000 0.468 213 A N 0.373 123.234 122.820 0.069 0.000 2.206 213 A HA 0.411 4.731 4.320 -0.001 0.000 0.211 213 A C 1.994 179.591 177.584 0.020 0.000 1.158 213 A CA 1.006 53.059 52.037 0.026 0.000 0.761 213 A CB -1.046 17.945 19.000 -0.014 0.000 0.801 213 A HN 1.925 nan 8.150 nan 0.000 0.473 214 G N -1.450 107.370 108.800 0.032 0.000 2.248 214 G HA2 0.150 4.109 3.960 -0.001 0.000 0.263 214 G HA3 0.150 4.109 3.960 -0.001 0.000 0.263 214 G C 0.288 175.204 174.900 0.028 0.000 1.082 214 G CA 0.288 45.405 45.100 0.027 0.000 0.863 214 G HN 1.511 nan 8.290 nan 0.000 0.495 215 A N -0.161 122.681 122.820 0.036 0.000 2.386 215 A HA 0.789 5.109 4.320 -0.001 0.000 0.248 215 A C 1.571 179.185 177.584 0.048 0.000 1.082 215 A CA 1.029 53.095 52.037 0.049 0.000 0.789 215 A CB 0.426 19.464 19.000 0.063 0.000 1.025 215 A HN 1.729 nan 8.150 nan 0.000 0.490 216 S N 2.565 118.298 115.700 0.056 0.000 2.289 216 S HA 0.104 4.573 4.470 -0.001 0.000 0.193 216 S C 0.779 175.407 174.600 0.047 0.000 1.002 216 S CA 0.215 58.442 58.200 0.045 0.000 0.951 216 S CB -0.338 62.888 63.200 0.043 0.000 0.920 216 S HN 0.696 nan 8.310 nan 0.000 0.502 217 R N 1.051 121.585 120.500 0.057 0.000 2.308 217 R HA 0.554 4.893 4.340 -0.001 0.000 0.305 217 R C -0.992 175.343 176.300 0.058 0.000 1.053 217 R CA -0.029 56.100 56.100 0.048 0.000 0.957 217 R CB 0.621 30.949 30.300 0.046 0.000 1.022 217 R HN 0.471 nan 8.270 nan 0.000 0.461 218 I N 5.326 125.918 120.570 0.037 0.000 2.495 218 I HA 0.268 4.438 4.170 -0.001 0.000 0.277 218 I C -0.248 175.866 176.117 -0.005 0.000 1.045 218 I CA -0.455 60.868 61.300 0.039 0.000 1.135 218 I CB 1.260 39.283 38.000 0.037 0.000 1.241 218 I HN 0.451 nan 8.210 nan 0.000 0.469 219 I N 5.434 125.993 120.570 -0.019 0.000 2.308 219 I HA 0.264 4.434 4.170 -0.001 0.000 0.293 219 I C 1.096 177.125 176.117 -0.147 0.000 1.078 219 I CA -0.143 61.102 61.300 -0.092 0.000 1.292 219 I CB 0.864 38.802 38.000 -0.104 0.000 1.423 219 I HN 0.550 nan 8.210 nan 0.000 0.493 220 G N 5.688 114.378 108.800 -0.183 0.000 2.415 220 G HA2 0.492 4.451 3.960 -0.001 0.000 0.269 220 G HA3 0.492 4.451 3.960 -0.001 0.000 0.269 220 G C -0.582 174.147 174.900 -0.284 0.000 1.209 220 G CA -0.196 44.783 45.100 -0.201 0.000 0.835 220 G HN 0.379 nan 8.290 nan 0.000 0.534 221 V N 3.109 122.884 119.914 -0.231 0.000 2.525 221 V HA 0.523 4.643 4.120 -0.001 0.000 0.299 221 V C -0.976 175.135 176.094 0.028 0.000 1.034 221 V CA -0.708 61.472 62.300 -0.200 0.000 0.863 221 V CB 1.818 33.330 31.823 -0.518 0.000 0.999 221 V HN 0.837 nan 8.190 nan 0.000 0.423 222 D N 2.694 123.231 120.400 0.228 0.000 2.803 222 D HA 0.346 4.986 4.640 -0.001 0.000 0.218 222 D C 0.750 177.203 176.300 0.254 0.000 1.245 222 D CA -0.470 53.690 54.000 0.265 0.000 0.821 222 D CB 2.436 43.415 40.800 0.298 0.000 1.626 222 D HN 0.466 nan 8.370 nan 0.000 0.487 223 I N 0.052 120.708 120.570 0.143 0.000 2.676 223 I HA 0.048 4.218 4.170 -0.001 0.000 0.259 223 I C 0.774 176.888 176.117 -0.005 0.000 1.194 223 I CA 0.426 61.778 61.300 0.086 0.000 1.473 223 I CB -0.161 37.881 38.000 0.071 0.000 1.096 223 I HN 0.002 nan 8.210 nan 0.000 0.443 224 N N 3.020 121.699 118.700 -0.036 0.000 2.558 224 N HA 0.079 4.818 4.740 -0.001 0.000 0.233 224 N C 0.926 176.226 175.510 -0.350 0.000 1.038 224 N CA -0.354 52.619 53.050 -0.128 0.000 0.934 224 N CB 0.779 39.229 38.487 -0.062 0.000 1.175 224 N HN 0.390 nan 8.380 nan 0.000 0.512 225 K N 1.362 121.419 120.400 -0.572 0.000 2.442 225 K HA -0.080 4.239 4.320 -0.001 0.000 0.198 225 K C -0.103 176.045 176.600 -0.753 0.000 1.044 225 K CA 0.912 56.465 56.287 -1.223 0.000 0.948 225 K CB 0.274 32.276 32.500 -0.830 0.000 0.762 225 K HN 0.284 nan 8.250 nan 0.000 0.472 226 D N 1.368 121.560 120.400 -0.346 0.000 2.348 226 D HA -0.052 4.587 4.640 -0.001 0.000 0.216 226 D C 1.263 177.519 176.300 -0.073 0.000 0.970 226 D CA 0.660 54.566 54.000 -0.158 0.000 0.889 226 D CB 0.208 40.958 40.800 -0.084 0.000 0.912 226 D HN 0.196 nan 8.370 nan 0.000 0.524 227 K N 0.107 120.462 120.400 -0.075 0.000 2.365 227 K HA 0.021 4.341 4.320 -0.001 0.000 0.197 227 K C 1.704 178.468 176.600 0.273 0.000 1.042 227 K CA 0.014 56.356 56.287 0.092 0.000 0.987 227 K CB -0.132 32.440 32.500 0.119 0.000 0.779 227 K HN 0.137 nan 8.250 nan 0.000 0.484 228 F N 1.654 121.615 119.950 0.017 0.000 2.102 228 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 228 F C 2.492 178.307 175.800 0.025 0.000 1.105 228 F CA 0.509 58.521 58.000 0.019 0.000 1.239 228 F CB -1.517 37.495 39.000 0.019 0.000 0.991 228 F HN -0.016 nan 8.300 nan 0.000 0.474 229 A N 0.265 123.221 122.820 0.227 0.000 1.869 229 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 229 A C 2.440 180.094 177.584 0.116 0.000 1.203 229 A CA 2.451 54.567 52.037 0.132 0.000 0.638 229 A CB -1.057 17.994 19.000 0.084 0.000 0.831 229 A HN 0.337 nan 8.150 nan 0.000 0.450 230 R N -0.735 119.838 120.500 0.121 0.000 2.148 230 R HA 0.005 4.344 4.340 -0.001 0.000 0.227 230 R C 2.287 178.717 176.300 0.216 0.000 1.103 230 R CA 1.193 57.384 56.100 0.152 0.000 0.983 230 R CB -0.375 30.005 30.300 0.133 0.000 0.874 230 R HN 0.487 nan 8.270 nan 0.000 0.451 231 A N 1.308 124.218 122.820 0.149 0.000 1.883 231 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 231 A C 1.899 179.556 177.584 0.122 0.000 1.186 231 A CA 1.537 53.640 52.037 0.110 0.000 0.624 231 A CB -0.315 18.728 19.000 0.072 0.000 0.822 231 A HN 0.300 nan 8.150 nan 0.000 0.444 232 K N -0.325 120.129 120.400 0.091 0.000 2.148 232 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 232 K C 1.811 178.446 176.600 0.058 0.000 1.050 232 K CA 1.424 57.745 56.287 0.057 0.000 0.942 232 K CB -0.174 32.351 32.500 0.042 0.000 0.724 232 K HN 0.645 nan 8.250 nan 0.000 0.446 233 E N -0.160 120.081 120.200 0.068 0.000 2.204 233 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 233 E C 1.511 178.063 176.600 -0.079 0.000 0.989 233 E CA 0.853 57.244 56.400 -0.015 0.000 0.824 233 E CB -0.062 29.611 29.700 -0.045 0.000 0.756 233 E HN 0.258 nan 8.360 nan 0.000 0.477 234 F N -0.568 119.346 119.950 -0.061 0.000 2.615 234 F HA 0.124 4.650 4.527 -0.001 0.000 0.297 234 F C 1.713 177.493 175.800 -0.035 0.000 1.124 234 F CA 0.910 58.870 58.000 -0.066 0.000 1.451 234 F CB 1.030 39.975 39.000 -0.092 0.000 1.103 234 F HN 0.126 nan 8.300 nan 0.000 0.569 235 G N -0.742 108.130 108.800 0.120 0.000 2.672 235 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.197 235 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.197 235 G C 0.202 175.132 174.900 0.050 0.000 0.995 235 G CA -0.420 44.721 45.100 0.069 0.000 0.754 235 G HN 0.407 nan 8.290 nan 0.000 0.505 236 A N 1.440 124.289 122.820 0.049 0.000 2.548 236 A HA 0.507 4.827 4.320 -0.001 0.000 0.247 236 A C 1.764 179.343 177.584 -0.008 0.000 1.067 236 A CA 1.656 53.697 52.037 0.006 0.000 0.757 236 A CB 0.110 19.095 19.000 -0.025 0.000 0.996 236 A HN 1.311 nan 8.150 nan 0.000 0.504 237 T N -0.105 114.441 114.554 -0.013 0.000 2.951 237 T HA 0.126 4.476 4.350 -0.001 0.000 0.268 237 T C 0.407 175.087 174.700 -0.033 0.000 1.073 237 T CA 1.149 63.241 62.100 -0.013 0.000 1.134 237 T CB -0.513 68.354 68.868 -0.003 0.000 0.884 237 T HN 0.986 nan 8.240 nan 0.000 0.479 238 E N -1.401 118.758 120.200 -0.069 0.000 2.392 238 E HA 0.495 4.844 4.350 -0.001 0.000 0.281 238 E C -1.948 174.521 176.600 -0.218 0.000 1.088 238 E CA -1.271 55.062 56.400 -0.111 0.000 0.850 238 E CB 0.551 30.207 29.700 -0.073 0.000 1.267 238 E HN 0.133 nan 8.360 nan 0.000 0.438 239 C N 1.654 120.734 119.300 -0.367 0.000 2.707 239 C HA 0.843 5.302 4.460 -0.001 0.000 0.313 239 C C -0.414 174.226 174.990 -0.584 0.000 1.209 239 C CA -0.556 58.028 59.018 -0.723 0.000 1.635 239 C CB 0.579 27.350 27.740 -1.615 0.000 2.206 239 C HN 0.703 nan 8.230 nan 0.000 0.485 240 I N 0.488 120.802 120.570 -0.427 0.000 2.619 240 I HA 0.541 4.710 4.170 -0.001 0.000 0.292 240 I C -1.071 175.181 176.117 0.226 0.000 1.100 240 I CA -0.335 60.972 61.300 0.012 0.000 1.043 240 I CB 1.722 39.751 38.000 0.048 0.000 1.239 240 I HN 0.518 nan 8.210 nan 0.000 0.420 241 N N 6.320 125.296 118.700 0.459 0.000 2.426 241 N HA 0.415 5.155 4.740 -0.001 0.000 0.257 241 N C -2.059 173.677 175.510 0.376 0.000 1.002 241 N CA -2.220 51.082 53.050 0.420 0.000 0.942 241 N CB 1.923 40.602 38.487 0.321 0.000 1.112 241 N HN 0.407 nan 8.380 nan 0.000 0.499 242 P HA -0.153 nan 4.420 nan 0.000 0.217 242 P C 0.716 178.184 177.300 0.279 0.000 1.148 242 P CA 1.499 64.760 63.100 0.269 0.000 0.834 242 P CB 0.377 32.190 31.700 0.187 0.000 0.783 243 Q N -1.044 118.872 119.800 0.194 0.000 2.291 243 Q HA -0.113 4.227 4.340 -0.001 0.000 0.205 243 Q C 1.025 177.066 176.000 0.070 0.000 0.970 243 Q CA 0.876 56.751 55.803 0.120 0.000 0.876 243 Q CB -0.365 28.417 28.738 0.074 0.000 0.935 243 Q HN 0.324 nan 8.270 nan 0.000 0.455 244 D N -0.482 119.940 120.400 0.036 0.000 2.352 244 D HA 0.022 4.661 4.640 -0.001 0.000 0.232 244 D C -0.601 175.384 176.300 -0.526 0.000 1.055 244 D CA 0.617 54.470 54.000 -0.245 0.000 0.891 244 D CB 0.136 40.722 40.800 -0.356 0.000 0.897 244 D HN 0.069 nan 8.370 nan 0.000 0.529 245 F N -0.393 119.580 119.950 0.039 0.000 2.576 245 F HA 0.152 4.679 4.527 -0.001 0.000 0.313 245 F C 1.506 177.324 175.800 0.030 0.000 1.078 245 F CA -0.945 57.074 58.000 0.032 0.000 0.921 245 F CB 1.754 40.773 39.000 0.032 0.000 1.232 245 F HN -0.314 nan 8.300 nan 0.000 0.459 246 S N 0.090 115.912 115.700 0.203 0.000 2.446 246 S HA 0.131 4.601 4.470 -0.001 0.000 0.225 246 S C 0.495 175.166 174.600 0.118 0.000 1.016 246 S CA 0.117 58.390 58.200 0.123 0.000 0.943 246 S CB -0.235 63.013 63.200 0.080 0.000 0.786 246 S HN 0.524 nan 8.310 nan 0.000 0.508 247 K N 2.237 122.721 120.400 0.140 0.000 2.154 247 K HA 0.398 4.717 4.320 -0.001 0.000 0.264 247 K C -2.851 173.790 176.600 0.069 0.000 1.008 247 K CA -2.121 54.215 56.287 0.082 0.000 0.937 247 K CB 0.071 32.604 32.500 0.055 0.000 1.002 247 K HN 0.087 nan 8.250 nan 0.000 0.469 248 P HA -0.029 nan 4.420 nan 0.000 0.268 248 P C 0.588 177.898 177.300 0.017 0.000 1.204 248 P CA -0.088 63.035 63.100 0.039 0.000 0.768 248 P CB 0.387 32.102 31.700 0.025 0.000 0.842 249 I N 3.335 123.930 120.570 0.041 0.000 2.367 249 I HA -0.344 3.826 4.170 -0.001 0.000 0.256 249 I C 1.705 177.829 176.117 0.011 0.000 1.132 249 I CA 1.946 63.256 61.300 0.017 0.000 1.397 249 I CB -0.406 37.676 38.000 0.138 0.000 1.074 249 I HN 0.402 nan 8.210 nan 0.000 0.435 250 Q N 0.065 119.884 119.800 0.032 0.000 2.050 250 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 250 Q C 2.193 178.168 176.000 -0.041 0.000 0.980 250 Q CA 2.045 57.852 55.803 0.008 0.000 0.840 250 Q CB -0.350 28.374 28.738 -0.022 0.000 0.898 250 Q HN 0.575 nan 8.270 nan 0.000 0.424 251 E N -0.082 120.089 120.200 -0.049 0.000 2.110 251 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 251 E C 1.999 178.543 176.600 -0.094 0.000 0.988 251 E CA 1.216 57.580 56.400 -0.061 0.000 0.804 251 E CB 0.015 29.691 29.700 -0.039 0.000 0.745 251 E HN 0.144 nan 8.360 nan 0.000 0.458 252 V N 1.472 121.296 119.914 -0.150 0.000 2.261 252 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 252 V C 2.352 178.321 176.094 -0.208 0.000 1.047 252 V CA 1.557 63.692 62.300 -0.274 0.000 1.015 252 V CB -0.507 30.972 31.823 -0.572 0.000 0.642 252 V HN 0.270 nan 8.190 nan 0.000 0.446 253 L N -0.712 120.414 121.223 -0.161 0.000 2.046 253 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 253 L C 2.410 179.236 176.870 -0.073 0.000 1.077 253 L CA 1.692 56.469 54.840 -0.105 0.000 0.747 253 L CB -0.482 41.548 42.059 -0.047 0.000 0.896 253 L HN 0.276 nan 8.230 nan 0.000 0.432 254 I N -0.398 120.125 120.570 -0.078 0.000 2.264 254 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 254 I C 2.602 178.677 176.117 -0.069 0.000 1.111 254 I CA 1.367 62.615 61.300 -0.086 0.000 1.382 254 I CB -0.198 37.740 38.000 -0.103 0.000 1.060 254 I HN 0.355 nan 8.210 nan 0.000 0.418 255 E N 0.868 121.028 120.200 -0.067 0.000 2.047 255 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 255 E C 2.390 178.971 176.600 -0.032 0.000 0.987 255 E CA 1.157 57.529 56.400 -0.046 0.000 0.799 255 E CB 0.007 29.679 29.700 -0.047 0.000 0.752 255 E HN 0.381 nan 8.360 nan 0.000 0.449 256 M N 0.086 119.657 119.600 -0.048 0.000 2.213 256 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 256 M C 2.000 178.298 176.300 -0.004 0.000 1.062 256 M CA 1.814 57.096 55.300 -0.029 0.000 1.105 256 M CB -0.057 32.510 32.600 -0.055 0.000 1.385 256 M HN 0.156 nan 8.290 nan 0.000 0.417 257 T N -4.252 110.303 114.554 0.001 0.000 3.134 257 T HA 0.176 4.525 4.350 -0.001 0.000 0.260 257 T C 0.200 174.939 174.700 0.066 0.000 1.027 257 T CA 0.040 62.164 62.100 0.041 0.000 0.913 257 T CB -0.209 68.693 68.868 0.057 0.000 1.046 257 T HN 0.407 nan 8.240 nan 0.000 0.553 258 D N 0.325 120.745 120.400 0.033 0.000 2.723 258 D HA -0.098 4.542 4.640 -0.001 0.000 0.236 258 D C 1.073 177.390 176.300 0.027 0.000 1.138 258 D CA 1.686 55.710 54.000 0.040 0.000 0.676 258 D CB -1.372 39.474 40.800 0.076 0.000 1.069 258 D HN 0.882 nan 8.370 nan 0.000 0.430 259 G N -1.689 107.065 108.800 -0.077 0.000 2.551 259 G HA2 0.431 4.391 3.960 -0.001 0.000 0.186 259 G HA3 0.431 4.391 3.960 -0.001 0.000 0.186 259 G C 0.983 175.651 174.900 -0.386 0.000 1.002 259 G CA 0.552 45.456 45.100 -0.327 0.000 0.723 259 G HN 1.662 nan 8.290 nan 0.000 0.481 260 G N -1.591 107.143 108.800 -0.110 0.000 2.362 260 G HA2 0.489 4.449 3.960 -0.001 0.000 0.656 260 G HA3 0.489 4.449 3.960 -0.001 0.000 0.656 260 G C -0.068 174.864 174.900 0.054 0.000 1.376 260 G CA 0.211 45.265 45.100 -0.078 0.000 0.971 260 G HN 1.852 nan 8.290 nan 0.000 0.636 261 V N -1.186 118.749 119.914 0.034 0.000 2.834 261 V HA 0.600 4.720 4.120 -0.001 0.000 0.301 261 V C 1.015 177.145 176.094 0.060 0.000 1.066 261 V CA 0.664 63.016 62.300 0.087 0.000 1.052 261 V CB 1.614 33.501 31.823 0.106 0.000 1.021 261 V HN 0.662 nan 8.190 nan 0.000 0.480 262 D N 0.848 121.336 120.400 0.148 0.000 2.183 262 D HA 0.065 4.704 4.640 -0.001 0.000 0.203 262 D C -0.245 175.878 176.300 -0.294 0.000 0.969 262 D CA 1.913 55.964 54.000 0.086 0.000 0.842 262 D CB -0.049 40.927 40.800 0.293 0.000 0.957 262 D HN 0.733 nan 8.370 nan 0.000 0.484 263 Y N -0.687 119.653 120.300 0.066 0.000 2.479 263 Y HA 0.305 4.854 4.550 -0.001 0.000 0.338 263 Y C -0.196 175.662 175.900 -0.071 0.000 1.055 263 Y CA -1.107 56.953 58.100 -0.067 0.000 1.023 263 Y CB 2.029 40.469 38.460 -0.033 0.000 1.287 263 Y HN -0.282 nan 8.280 nan 0.000 0.447 264 S N 1.717 117.345 115.700 -0.120 0.000 2.568 264 S HA 0.893 5.363 4.470 -0.001 0.000 0.293 264 S C -1.522 172.940 174.600 -0.231 0.000 1.089 264 S CA -0.783 57.453 58.200 0.061 0.000 0.945 264 S CB 1.665 64.960 63.200 0.159 0.000 1.077 264 S HN 0.338 nan 8.310 nan 0.000 0.485 265 F N 0.439 120.553 119.950 0.274 0.000 2.562 265 F HA 0.466 4.992 4.527 -0.001 0.000 0.319 265 F C 0.108 176.045 175.800 0.228 0.000 1.154 265 F CA -0.662 57.461 58.000 0.205 0.000 0.931 265 F CB 1.850 40.950 39.000 0.166 0.000 1.198 265 F HN 0.592 nan 8.300 nan 0.000 0.444 266 E N 2.601 122.962 120.200 0.268 0.000 2.130 266 E HA 0.330 4.680 4.350 -0.001 0.000 0.284 266 E C -0.932 175.777 176.600 0.182 0.000 1.018 266 E CA -0.064 56.439 56.400 0.171 0.000 0.817 266 E CB 1.170 30.895 29.700 0.042 0.000 1.078 266 E HN 0.792 nan 8.360 nan 0.000 0.396 267 C N 6.092 125.505 119.300 0.189 0.000 2.814 267 C HA 0.447 4.907 4.460 -0.001 0.000 0.242 267 C C 1.364 176.402 174.990 0.080 0.000 1.704 267 C CA -0.406 58.690 59.018 0.130 0.000 1.608 267 C CB -1.191 26.630 27.740 0.134 0.000 2.939 267 C HN 0.714 nan 8.230 nan 0.000 0.512 268 I N -0.090 120.513 120.570 0.055 0.000 3.990 268 I HA 0.366 4.536 4.170 -0.001 0.000 0.275 268 I C 1.835 177.929 176.117 -0.037 0.000 1.157 268 I CA 0.932 62.236 61.300 0.006 0.000 1.338 268 I CB 0.171 38.202 38.000 0.052 0.000 1.588 268 I HN 0.379 nan 8.210 nan 0.000 0.441 269 G N 2.102 110.895 108.800 -0.013 0.000 2.159 269 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.170 269 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.170 269 G C -0.174 174.729 174.900 0.005 0.000 1.007 269 G CA -0.326 44.756 45.100 -0.029 0.000 0.672 269 G HN 0.260 nan 8.290 nan 0.000 0.507 270 N N 0.868 119.579 118.700 0.019 0.000 2.426 270 N HA 0.395 5.134 4.740 -0.001 0.000 0.257 270 N C 1.501 177.027 175.510 0.026 0.000 1.002 270 N CA 0.102 53.172 53.050 0.033 0.000 0.942 270 N CB 1.725 40.239 38.487 0.046 0.000 1.112 270 N HN -0.036 nan 8.380 nan 0.000 0.499 271 V N 4.591 124.521 119.914 0.028 0.000 2.392 271 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 271 V C 2.448 178.570 176.094 0.046 0.000 1.059 271 V CA 1.708 64.024 62.300 0.027 0.000 1.051 271 V CB -0.334 31.502 31.823 0.022 0.000 0.658 271 V HN 0.701 nan 8.190 nan 0.000 0.455 272 K N -0.597 119.829 120.400 0.043 0.000 2.155 272 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 272 K C 1.936 178.551 176.600 0.025 0.000 1.052 272 K CA 1.229 57.542 56.287 0.044 0.000 0.948 272 K CB 0.087 32.613 32.500 0.045 0.000 0.728 272 K HN 0.378 nan 8.250 nan 0.000 0.448 273 V N 1.503 121.425 119.914 0.013 0.000 2.453 273 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 273 V C 2.271 178.275 176.094 -0.149 0.000 1.048 273 V CA 1.415 63.689 62.300 -0.042 0.000 1.049 273 V CB -0.313 31.517 31.823 0.013 0.000 0.672 273 V HN 0.353 nan 8.190 nan 0.000 0.457 274 M N -0.362 119.216 119.600 -0.036 0.000 2.159 274 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 274 M C 2.411 178.799 176.300 0.145 0.000 1.063 274 M CA 1.905 57.235 55.300 0.050 0.000 1.110 274 M CB -0.518 32.154 32.600 0.120 0.000 1.374 274 M HN 0.208 nan 8.290 nan 0.000 0.411 275 R N 0.635 121.217 120.500 0.137 0.000 2.092 275 R HA -0.098 4.241 4.340 -0.001 0.000 0.231 275 R C 2.163 178.392 176.300 -0.117 0.000 1.119 275 R CA 1.510 57.656 56.100 0.078 0.000 0.970 275 R CB -0.211 30.145 30.300 0.093 0.000 0.864 275 R HN 0.340 nan 8.270 nan 0.000 0.440 276 A N 0.844 123.587 122.820 -0.129 0.000 1.898 276 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 276 A C 2.382 179.794 177.584 -0.286 0.000 1.181 276 A CA 1.540 53.486 52.037 -0.152 0.000 0.620 276 A CB -0.808 18.149 19.000 -0.071 0.000 0.819 276 A HN 0.530 nan 8.150 nan 0.000 0.442 277 A N -0.448 122.025 122.820 -0.579 0.000 1.940 277 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 277 A C 2.155 179.531 177.584 -0.347 0.000 1.176 277 A CA 1.830 53.437 52.037 -0.717 0.000 0.631 277 A CB -0.595 17.916 19.000 -0.815 0.000 0.814 277 A HN 0.778 nan 8.150 nan 0.000 0.446 278 L N -0.064 120.915 121.223 -0.406 0.000 2.109 278 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 278 L C 1.924 178.521 176.870 -0.455 0.000 1.086 278 L CA 2.191 56.667 54.840 -0.608 0.000 0.760 278 L CB -0.448 40.843 42.059 -1.280 0.000 0.910 278 L HN 0.493 nan 8.230 nan 0.000 0.437 279 E N -0.492 119.503 120.200 -0.341 0.000 2.481 279 E HA 0.035 4.385 4.350 -0.001 0.000 0.195 279 E C 1.812 178.309 176.600 -0.172 0.000 1.047 279 E CA 0.548 56.803 56.400 -0.242 0.000 0.867 279 E CB -0.030 29.564 29.700 -0.176 0.000 0.858 279 E HN 0.611 nan 8.360 nan 0.000 0.513 280 A N 0.529 123.271 122.820 -0.130 0.000 2.218 280 A HA 0.048 4.368 4.320 -0.001 0.000 0.209 280 A C 1.017 178.551 177.584 -0.082 0.000 1.168 280 A CA -0.149 51.862 52.037 -0.043 0.000 0.804 280 A CB -0.040 19.040 19.000 0.134 0.000 0.834 280 A HN 0.198 nan 8.150 nan 0.000 0.482 281 C N 0.721 119.924 119.300 -0.161 0.000 2.604 281 C HA 0.272 4.732 4.460 -0.001 0.000 0.396 281 C C 0.818 175.652 174.990 -0.261 0.000 1.282 281 C CA -0.636 58.264 59.018 -0.197 0.000 2.292 281 C CB -0.346 27.235 27.740 -0.266 0.000 2.633 281 C HN 0.597 nan 8.230 nan 0.000 0.620 282 H N 2.877 121.698 119.070 -0.416 0.000 2.732 282 H HA 0.108 4.664 4.556 -0.001 0.000 0.351 282 H C 0.329 175.205 175.328 -0.753 0.000 1.090 282 H CA 0.546 56.235 56.048 -0.599 0.000 1.431 282 H CB 0.579 29.860 29.762 -0.803 0.000 1.447 282 H HN 0.630 nan 8.280 nan 0.000 0.582 283 K N 1.742 121.748 120.400 -0.657 0.000 2.380 283 K HA 0.021 4.340 4.320 -0.001 0.000 0.267 283 K C 0.876 177.218 176.600 -0.430 0.000 0.990 283 K CA 0.907 56.914 56.287 -0.466 0.000 0.946 283 K CB 0.106 32.365 32.500 -0.401 0.000 0.937 283 K HN 0.915 nan 8.250 nan 0.000 0.491 284 G N 3.246 111.881 108.800 -0.275 0.000 2.328 284 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.256 284 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.256 284 G C 0.195 175.140 174.900 0.075 0.000 1.014 284 G CA 1.050 46.103 45.100 -0.078 0.000 0.620 284 G HN 0.916 nan 8.290 nan 0.000 0.530 285 W N -0.776 120.475 121.300 -0.081 0.000 1.034 285 W HA 0.558 5.218 4.660 -0.001 0.000 0.168 285 W C 0.769 177.156 176.519 -0.220 0.000 0.698 285 W CA -0.155 57.105 57.345 -0.142 0.000 0.698 285 W CB -0.271 29.100 29.460 -0.148 0.000 0.803 285 W HN 0.732 nan 8.180 nan 0.000 0.426 286 G N 2.115 110.640 108.800 -0.458 0.000 2.380 286 G HA2 0.393 4.352 3.960 -0.001 0.000 0.242 286 G HA3 0.393 4.352 3.960 -0.001 0.000 0.242 286 G C -0.874 173.835 174.900 -0.319 0.000 1.298 286 G CA 0.399 45.263 45.100 -0.393 0.000 0.878 286 G HN 0.161 nan 8.290 nan 0.000 0.542 287 V N 1.102 120.782 119.914 -0.390 0.000 2.638 287 V HA 0.602 4.722 4.120 -0.001 0.000 0.306 287 V C -0.034 175.916 176.094 -0.240 0.000 1.052 287 V CA -0.789 61.338 62.300 -0.288 0.000 0.885 287 V CB 1.998 33.663 31.823 -0.264 0.000 0.999 287 V HN 0.805 nan 8.190 nan 0.000 0.424 288 S N 3.322 118.919 115.700 -0.172 0.000 2.519 288 S HA 0.721 5.190 4.470 -0.001 0.000 0.309 288 S C -0.923 173.680 174.600 0.005 0.000 1.100 288 S CA -0.430 57.682 58.200 -0.146 0.000 1.059 288 S CB 1.455 64.531 63.200 -0.206 0.000 1.008 288 S HN 0.490 nan 8.310 nan 0.000 0.478 289 V N 5.788 125.634 119.914 -0.114 0.000 2.347 289 V HA 0.395 4.515 4.120 -0.001 0.000 0.280 289 V C -0.088 176.071 176.094 0.108 0.000 1.021 289 V CA -0.732 61.575 62.300 0.012 0.000 0.847 289 V CB 1.504 33.322 31.823 -0.009 0.000 0.990 289 V HN 0.721 nan 8.190 nan 0.000 0.444 290 V N 6.402 126.381 119.914 0.107 0.000 2.455 290 V HA 0.150 4.270 4.120 -0.001 0.000 0.273 290 V C 0.817 176.956 176.094 0.074 0.000 1.045 290 V CA 0.296 62.640 62.300 0.073 0.000 0.976 290 V CB 1.328 33.131 31.823 -0.034 0.000 0.993 290 V HN 0.752 nan 8.190 nan 0.000 0.475 291 V N 3.990 123.965 119.914 0.102 0.000 3.151 291 V HA 0.277 4.396 4.120 -0.001 0.000 0.241 291 V C 1.486 177.609 176.094 0.048 0.000 1.173 291 V CA 0.741 63.099 62.300 0.096 0.000 1.154 291 V CB -0.146 31.763 31.823 0.144 0.000 0.898 291 V HN 0.875 nan 8.190 nan 0.000 0.473 292 G N 0.827 109.648 108.800 0.035 0.000 2.491 292 G HA2 0.338 4.297 3.960 -0.001 0.000 0.238 292 G HA3 0.338 4.297 3.960 -0.001 0.000 0.238 292 G C -0.458 174.398 174.900 -0.072 0.000 1.277 292 G CA 0.074 45.165 45.100 -0.016 0.000 0.851 292 G HN 0.121 nan 8.290 nan 0.000 0.573 293 V N 2.170 121.988 119.914 -0.159 0.000 2.364 293 V HA 0.509 4.629 4.120 -0.001 0.000 0.272 293 V C 0.928 176.863 176.094 -0.264 0.000 1.036 293 V CA -0.502 61.638 62.300 -0.266 0.000 0.880 293 V CB 0.548 32.072 31.823 -0.497 0.000 0.991 293 V HN 1.033 nan 8.190 nan 0.000 0.460 294 A N 4.571 127.328 122.820 -0.104 0.000 2.304 294 A HA 0.795 5.115 4.320 -0.001 0.000 0.271 294 A C 0.654 178.341 177.584 0.172 0.000 1.091 294 A CA 0.012 52.056 52.037 0.013 0.000 0.812 294 A CB 0.546 19.551 19.000 0.008 0.000 1.056 294 A HN 1.244 nan 8.150 nan 0.000 0.489 295 A N 1.594 124.554 122.820 0.233 0.000 2.440 295 A HA 0.503 4.823 4.320 -0.001 0.000 0.251 295 A C 0.965 178.645 177.584 0.161 0.000 1.089 295 A CA 0.278 52.483 52.037 0.279 0.000 0.779 295 A CB -0.559 18.555 19.000 0.190 0.000 1.022 295 A HN 2.113 nan 8.150 nan 0.000 0.492 296 S N 1.938 117.721 115.700 0.138 0.000 2.643 296 S HA 0.304 4.773 4.470 -0.001 0.000 0.310 296 S C 1.409 176.042 174.600 0.055 0.000 1.253 296 S CA 0.390 58.639 58.200 0.082 0.000 1.047 296 S CB -0.052 63.177 63.200 0.048 0.000 0.767 296 S HN 2.620 nan 8.310 nan 0.000 0.498 297 G N 2.024 110.849 108.800 0.041 0.000 2.347 297 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.247 297 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.247 297 G C -0.073 174.841 174.900 0.023 0.000 1.037 297 G CA 0.363 45.479 45.100 0.027 0.000 0.622 297 G HN 0.887 nan 8.290 nan 0.000 0.521 298 E N 1.839 122.058 120.200 0.032 0.000 2.392 298 E HA 0.439 4.788 4.350 -0.001 0.000 0.264 298 E C 0.413 177.014 176.600 0.002 0.000 1.024 298 E CA 0.609 57.023 56.400 0.024 0.000 0.903 298 E CB 0.327 30.050 29.700 0.038 0.000 0.963 298 E HN 0.755 nan 8.360 nan 0.000 0.432 299 E N 2.421 122.618 120.200 -0.005 0.000 2.343 299 E HA 0.494 4.844 4.350 -0.001 0.000 0.270 299 E C -0.285 176.297 176.600 -0.030 0.000 0.895 299 E CA -0.850 55.531 56.400 -0.032 0.000 0.767 299 E CB 1.348 31.032 29.700 -0.027 0.000 1.248 299 E HN 0.418 nan 8.360 nan 0.000 0.440 300 I N -1.161 119.359 120.570 -0.083 0.000 2.677 300 I HA 0.834 5.004 4.170 -0.001 0.000 0.305 300 I C -0.354 175.780 176.117 0.029 0.000 0.988 300 I CA -0.825 60.443 61.300 -0.053 0.000 1.260 300 I CB 1.446 39.277 38.000 -0.281 0.000 1.410 300 I HN 0.687 nan 8.210 nan 0.000 0.523 301 A N 3.029 125.963 122.820 0.190 0.000 2.609 301 A HA 0.861 5.181 4.320 -0.001 0.000 0.291 301 A C -0.517 177.223 177.584 0.261 0.000 1.096 301 A CA -0.425 51.737 52.037 0.208 0.000 0.684 301 A CB 1.927 20.991 19.000 0.105 0.000 1.282 301 A HN 0.921 nan 8.150 nan 0.000 0.412 302 T N -0.564 114.103 114.554 0.188 0.000 2.717 302 T HA 0.395 4.745 4.350 -0.001 0.000 0.315 302 T C -1.582 173.163 174.700 0.074 0.000 1.746 302 T CA -0.680 61.472 62.100 0.088 0.000 1.001 302 T CB 0.864 69.718 68.868 -0.023 0.000 1.673 302 T HN 0.774 nan 8.240 nan 0.000 0.498 303 R N 2.441 122.970 120.500 0.049 0.000 2.340 303 R HA 0.283 4.622 4.340 -0.001 0.000 0.300 303 R C -1.411 174.941 176.300 0.086 0.000 1.069 303 R CA -1.708 54.434 56.100 0.071 0.000 0.984 303 R CB 0.813 31.158 30.300 0.075 0.000 1.003 303 R HN 0.463 nan 8.270 nan 0.000 0.459 304 P HA -0.235 nan 4.420 nan 0.000 0.222 304 P C 1.012 178.354 177.300 0.071 0.000 1.142 304 P CA 1.132 64.274 63.100 0.071 0.000 0.788 304 P CB 0.019 31.760 31.700 0.067 0.000 0.767 305 F N 1.903 121.828 119.950 -0.041 0.000 2.154 305 F HA -0.216 4.311 4.527 -0.001 0.000 0.301 305 F C 2.242 177.993 175.800 -0.081 0.000 1.087 305 F CA 1.667 59.635 58.000 -0.054 0.000 1.274 305 F CB -0.786 38.180 39.000 -0.056 0.000 1.009 305 F HN -0.171 nan 8.300 nan 0.000 0.485 306 Q N -0.038 119.690 119.800 -0.121 0.000 2.152 306 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 306 Q C 2.244 178.064 176.000 -0.301 0.000 0.985 306 Q CA 1.469 57.112 55.803 -0.266 0.000 0.863 306 Q CB -0.735 27.877 28.738 -0.209 0.000 0.904 306 Q HN 0.397 nan 8.270 nan 0.000 0.422 307 L N -0.815 120.288 121.223 -0.199 0.000 2.127 307 L HA -0.059 4.281 4.340 -0.001 0.000 0.203 307 L C 2.406 179.178 176.870 -0.163 0.000 1.080 307 L CA 0.811 55.559 54.840 -0.153 0.000 0.768 307 L CB -1.085 40.938 42.059 -0.059 0.000 0.924 307 L HN -0.051 nan 8.230 nan 0.000 0.444 308 V N -0.171 119.646 119.914 -0.162 0.000 2.392 308 V HA -0.258 3.861 4.120 -0.001 0.000 0.249 308 V C 2.133 178.089 176.094 -0.230 0.000 1.059 308 V CA 2.044 64.255 62.300 -0.147 0.000 1.051 308 V CB -1.237 30.533 31.823 -0.089 0.000 0.658 308 V HN 0.665 nan 8.190 nan 0.000 0.455 309 T N -2.563 111.744 114.554 -0.413 0.000 3.272 309 T HA 0.432 4.782 4.350 -0.001 0.000 0.250 309 T C 1.290 175.812 174.700 -0.296 0.000 1.082 309 T CA 0.764 62.607 62.100 -0.429 0.000 0.968 309 T CB 0.397 68.813 68.868 -0.754 0.000 1.015 309 T HN 0.824 nan 8.240 nan 0.000 0.563 310 G N 1.113 109.779 108.800 -0.224 0.000 2.284 310 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.201 310 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.201 310 G C 0.165 174.958 174.900 -0.179 0.000 0.998 310 G CA -0.698 44.303 45.100 -0.165 0.000 0.651 310 G HN 0.611 nan 8.290 nan 0.000 0.489 311 R N 0.844 121.202 120.500 -0.237 0.000 2.490 311 R HA 0.604 4.943 4.340 -0.001 0.000 0.278 311 R C -0.440 175.752 176.300 -0.181 0.000 1.069 311 R CA 0.431 56.382 56.100 -0.248 0.000 1.080 311 R CB 0.915 31.021 30.300 -0.324 0.000 1.030 311 R HN 0.121 nan 8.270 nan 0.000 0.491 312 T N 2.076 116.536 114.554 -0.157 0.000 2.824 312 T HA 0.218 4.568 4.350 -0.001 0.000 0.282 312 T C -1.332 173.367 174.700 -0.002 0.000 0.993 312 T CA -0.525 61.539 62.100 -0.059 0.000 0.967 312 T CB 0.745 69.596 68.868 -0.028 0.000 0.960 312 T HN 0.331 nan 8.240 nan 0.000 0.441 313 W N 4.522 125.777 121.300 -0.075 0.000 2.349 313 W HA 0.537 5.197 4.660 -0.001 0.000 0.309 313 W C -0.003 176.485 176.519 -0.052 0.000 1.083 313 W CA -1.243 56.059 57.345 -0.071 0.000 1.224 313 W CB 0.664 30.087 29.460 -0.063 0.000 1.256 313 W HN 0.600 nan 8.180 nan 0.000 0.461 314 K N 2.012 122.568 120.400 0.259 0.000 2.349 314 K HA 0.894 5.213 4.320 -0.001 0.000 0.243 314 K C -0.122 176.508 176.600 0.049 0.000 1.058 314 K CA -1.038 55.308 56.287 0.100 0.000 0.871 314 K CB 2.216 34.760 32.500 0.074 0.000 1.337 314 K HN 0.475 nan 8.250 nan 0.000 0.469 315 G N -0.520 108.290 108.800 0.018 0.000 2.684 315 G HA2 0.560 4.519 3.960 -0.001 0.000 0.290 315 G HA3 0.560 4.519 3.960 -0.001 0.000 0.290 315 G C -1.542 173.373 174.900 0.025 0.000 1.425 315 G CA -0.234 44.869 45.100 0.006 0.000 0.822 315 G HN 0.377 nan 8.290 nan 0.000 0.482 316 T N -1.695 112.881 114.554 0.037 0.000 2.821 316 T HA 0.745 5.095 4.350 -0.001 0.000 0.306 316 T C -1.504 173.239 174.700 0.072 0.000 1.313 316 T CA 0.316 62.441 62.100 0.043 0.000 1.012 316 T CB 1.615 70.505 68.868 0.036 0.000 1.298 316 T HN 1.825 nan 8.240 nan 0.000 0.502 317 A N 2.069 124.949 122.820 0.100 0.000 2.375 317 A HA 0.720 5.040 4.320 -0.001 0.000 0.295 317 A C -0.191 177.573 177.584 0.299 0.000 1.066 317 A CA -0.475 51.676 52.037 0.190 0.000 0.722 317 A CB 0.323 19.422 19.000 0.165 0.000 1.206 317 A HN 1.645 nan 8.150 nan 0.000 0.435 318 F N 2.221 122.291 119.950 0.200 0.000 3.100 318 F HA -0.244 4.282 4.527 -0.001 0.000 0.283 318 F C 1.420 177.331 175.800 0.184 0.000 0.900 318 F CA 1.781 59.911 58.000 0.215 0.000 1.010 318 F CB -0.837 38.194 39.000 0.051 0.000 1.029 318 F HN 2.268 nan 8.300 nan 0.000 0.637 319 G N 0.022 108.807 108.800 -0.025 0.000 2.187 319 G HA2 0.082 4.041 3.960 -0.001 0.000 0.261 319 G HA3 0.082 4.041 3.960 -0.001 0.000 0.261 319 G C 2.065 176.642 174.900 -0.539 0.000 1.000 319 G CA 1.134 46.070 45.100 -0.273 0.000 0.718 319 G HN 2.361 nan 8.290 nan 0.000 0.519 320 G N -2.180 106.475 108.800 -0.240 0.000 2.198 320 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 320 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 320 G C 0.355 175.107 174.900 -0.247 0.000 1.025 320 G CA 0.540 45.508 45.100 -0.219 0.000 0.769 320 G HN 1.137 nan 8.290 nan 0.000 0.507 321 W N 0.196 121.489 121.300 -0.012 0.000 2.316 321 W HA 0.573 5.233 4.660 -0.001 0.000 0.311 321 W C 0.765 177.357 176.519 0.122 0.000 1.217 321 W CA -1.119 56.230 57.345 0.005 0.000 1.199 321 W CB 0.824 30.209 29.460 -0.125 0.000 1.202 321 W HN -0.201 nan 8.180 nan 0.000 0.528 322 K N 2.998 123.610 120.400 0.354 0.000 2.166 322 K HA -0.009 4.310 4.320 -0.001 0.000 0.273 322 K C 1.342 178.087 176.600 0.240 0.000 1.095 322 K CA 0.251 56.673 56.287 0.226 0.000 0.985 322 K CB 0.419 33.016 32.500 0.162 0.000 1.172 322 K HN 0.721 nan 8.250 nan 0.000 0.401 323 S N 1.536 117.382 115.700 0.244 0.000 2.393 323 S HA -0.241 4.228 4.470 -0.001 0.000 0.235 323 S C 1.837 176.490 174.600 0.087 0.000 1.061 323 S CA 1.956 60.270 58.200 0.190 0.000 1.129 323 S CB -0.550 62.615 63.200 -0.058 0.000 1.011 323 S HN 0.295 nan 8.310 nan 0.000 0.436 324 V N 2.508 122.447 119.914 0.041 0.000 2.626 324 V HA -0.106 4.013 4.120 -0.001 0.000 0.252 324 V C 2.692 178.805 176.094 0.031 0.000 1.067 324 V CA 2.043 64.355 62.300 0.020 0.000 1.081 324 V CB -0.890 30.938 31.823 0.008 0.000 0.686 324 V HN 0.599 nan 8.190 nan 0.000 0.468 325 E N -0.111 120.121 120.200 0.054 0.000 2.086 325 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 325 E C 2.376 178.997 176.600 0.035 0.000 0.975 325 E CA 1.251 57.681 56.400 0.050 0.000 0.813 325 E CB -0.147 29.597 29.700 0.073 0.000 0.768 325 E HN 0.506 nan 8.360 nan 0.000 0.457 326 S N 0.956 116.688 115.700 0.054 0.000 2.345 326 S HA -0.095 4.374 4.470 -0.001 0.000 0.219 326 S C 2.336 176.826 174.600 -0.183 0.000 1.031 326 S CA 0.706 58.871 58.200 -0.058 0.000 0.984 326 S CB -0.246 62.963 63.200 0.016 0.000 0.874 326 S HN 0.011 nan 8.310 nan 0.000 0.451 327 V N 3.213 123.069 119.914 -0.097 0.000 2.317 327 V HA -0.170 3.950 4.120 -0.001 0.000 0.251 327 V C -0.770 175.270 176.094 -0.090 0.000 1.065 327 V CA 1.981 64.223 62.300 -0.097 0.000 1.049 327 V CB -1.820 30.012 31.823 0.014 0.000 0.651 327 V HN 0.347 nan 8.190 nan 0.000 0.450 328 P HA -0.121 nan 4.420 nan 0.000 0.217 328 P C 1.600 178.871 177.300 -0.048 0.000 1.150 328 P CA 1.355 64.433 63.100 -0.037 0.000 0.832 328 P CB -0.042 31.647 31.700 -0.018 0.000 0.787 329 K N -0.795 119.562 120.400 -0.072 0.000 2.155 329 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 329 K C 2.016 178.554 176.600 -0.102 0.000 1.052 329 K CA 0.888 57.132 56.287 -0.071 0.000 0.948 329 K CB -0.555 31.905 32.500 -0.066 0.000 0.728 329 K HN 0.154 nan 8.250 nan 0.000 0.448 330 L N 0.875 121.986 121.223 -0.186 0.000 2.056 330 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 330 L C 2.456 179.276 176.870 -0.082 0.000 1.078 330 L CA 0.958 55.673 54.840 -0.207 0.000 0.749 330 L CB -0.625 41.218 42.059 -0.361 0.000 0.901 330 L HN 0.109 nan 8.230 nan 0.000 0.433 331 V N -4.443 115.444 119.914 -0.044 0.000 2.626 331 V HA -0.146 3.974 4.120 -0.001 0.000 0.252 331 V C 2.307 178.454 176.094 0.088 0.000 1.067 331 V CA 1.837 64.169 62.300 0.054 0.000 1.081 331 V CB -0.117 31.731 31.823 0.041 0.000 0.686 331 V HN 0.303 nan 8.190 nan 0.000 0.468 332 S N 0.529 116.240 115.700 0.019 0.000 2.368 332 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 332 S C 1.867 176.467 174.600 -0.001 0.000 1.029 332 S CA 1.795 59.997 58.200 0.004 0.000 0.988 332 S CB -0.367 62.828 63.200 -0.009 0.000 0.838 332 S HN 0.785 nan 8.310 nan 0.000 0.462 333 E N -0.254 119.948 120.200 0.003 0.000 2.268 333 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 333 E C 1.673 178.285 176.600 0.020 0.000 0.995 333 E CA 0.791 57.191 56.400 0.001 0.000 0.836 333 E CB -0.127 29.572 29.700 -0.003 0.000 0.763 333 E HN 0.668 nan 8.360 nan 0.000 0.491 334 Y N 0.564 120.818 120.300 -0.075 0.000 2.243 334 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 334 Y C 2.070 177.944 175.900 -0.042 0.000 1.124 334 Y CA 1.035 59.097 58.100 -0.063 0.000 1.159 334 Y CB -0.053 38.369 38.460 -0.063 0.000 1.008 334 Y HN -0.088 nan 8.280 nan 0.000 0.527 335 M N -0.016 119.434 119.600 -0.250 0.000 2.175 335 M HA -0.139 4.341 4.480 -0.001 0.000 0.264 335 M C 2.038 178.206 176.300 -0.220 0.000 1.063 335 M CA 1.719 56.833 55.300 -0.310 0.000 1.119 335 M CB -0.467 32.058 32.600 -0.125 0.000 1.377 335 M HN 0.144 nan 8.290 nan 0.000 0.415 336 S N -0.415 115.207 115.700 -0.130 0.000 2.607 336 S HA 0.022 4.491 4.470 -0.001 0.000 0.224 336 S C 0.674 175.217 174.600 -0.095 0.000 0.969 336 S CA 0.245 58.392 58.200 -0.090 0.000 0.927 336 S CB -0.134 63.038 63.200 -0.048 0.000 0.772 336 S HN 0.380 nan 8.310 nan 0.000 0.533 337 K N 0.148 120.466 120.400 -0.137 0.000 3.391 337 K HA -0.191 4.129 4.320 -0.001 0.000 0.307 337 K C 0.942 177.509 176.600 -0.054 0.000 1.304 337 K CA 1.071 57.293 56.287 -0.109 0.000 0.904 337 K CB -1.638 30.804 32.500 -0.096 0.000 1.293 337 K HN 0.420 nan 8.250 nan 0.000 0.470 338 K N 0.872 121.249 120.400 -0.037 0.000 2.155 338 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 338 K C 0.811 177.394 176.600 -0.028 0.000 1.052 338 K CA 1.389 57.667 56.287 -0.016 0.000 0.948 338 K CB 0.163 32.665 32.500 0.003 0.000 0.728 338 K HN 0.494 nan 8.250 nan 0.000 0.448 339 I N -1.925 118.626 120.570 -0.031 0.000 2.934 339 I HA 0.401 4.571 4.170 -0.001 0.000 0.306 339 I C -1.462 174.707 176.117 0.088 0.000 1.110 339 I CA -1.382 59.881 61.300 -0.062 0.000 1.019 339 I CB 2.211 40.042 38.000 -0.281 0.000 1.227 339 I HN -0.256 nan 8.210 nan 0.000 0.434 340 K N 2.379 122.867 120.400 0.147 0.000 2.098 340 K HA 0.660 4.979 4.320 -0.001 0.000 0.258 340 K C -0.356 176.472 176.600 0.380 0.000 0.973 340 K CA -0.794 55.656 56.287 0.271 0.000 0.898 340 K CB 2.668 35.280 32.500 0.187 0.000 1.057 340 K HN 0.528 nan 8.250 nan 0.000 0.447 341 V N 0.566 120.679 119.914 0.332 0.000 3.261 341 V HA -0.108 4.011 4.120 -0.001 0.000 0.212 341 V C 0.724 176.986 176.094 0.279 0.000 1.381 341 V CA 0.408 62.800 62.300 0.154 0.000 1.322 341 V CB 0.116 31.627 31.823 -0.519 0.000 1.188 341 V HN 0.682 nan 8.190 nan 0.000 0.520 342 D N 1.307 121.832 120.400 0.208 0.000 2.158 342 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 342 D C 1.741 178.138 176.300 0.160 0.000 0.995 342 D CA 1.538 55.640 54.000 0.170 0.000 0.846 342 D CB -0.099 40.803 40.800 0.171 0.000 0.941 342 D HN 0.477 nan 8.370 nan 0.000 0.456 343 E N -1.071 119.221 120.200 0.152 0.000 2.515 343 E HA -0.034 4.315 4.350 -0.001 0.000 0.201 343 E C 1.080 177.726 176.600 0.076 0.000 1.071 343 E CA 0.235 56.664 56.400 0.049 0.000 0.880 343 E CB -0.187 29.421 29.700 -0.155 0.000 0.828 343 E HN 0.385 nan 8.360 nan 0.000 0.540 344 F N -0.570 119.488 119.950 0.180 0.000 2.619 344 F HA 0.063 4.589 4.527 -0.001 0.000 0.293 344 F C 0.642 176.484 175.800 0.070 0.000 1.119 344 F CA -0.057 58.017 58.000 0.125 0.000 1.445 344 F CB 0.511 39.550 39.000 0.065 0.000 1.119 344 F HN -0.249 nan 8.300 nan 0.000 0.573 345 V N 1.665 121.706 119.914 0.212 0.000 2.415 345 V HA 0.031 4.150 4.120 -0.001 0.000 0.267 345 V C 1.078 177.214 176.094 0.071 0.000 1.042 345 V CA 0.757 63.133 62.300 0.126 0.000 1.000 345 V CB 0.276 32.151 31.823 0.086 0.000 1.015 345 V HN 0.418 nan 8.190 nan 0.000 0.478 346 T N 0.615 115.214 114.554 0.074 0.000 2.990 346 T HA 0.245 4.595 4.350 -0.001 0.000 0.250 346 T C 0.429 174.955 174.700 -0.289 0.000 1.041 346 T CA 0.223 62.294 62.100 -0.049 0.000 1.010 346 T CB 0.114 69.010 68.868 0.048 0.000 1.003 346 T HN 0.656 nan 8.240 nan 0.000 0.499 347 H N 0.083 119.169 119.070 0.026 0.000 3.008 347 H HA 0.689 5.245 4.556 -0.001 0.000 0.354 347 H C -1.046 174.288 175.328 0.010 0.000 1.252 347 H CA -0.923 55.134 56.048 0.016 0.000 1.117 347 H CB 1.429 31.196 29.762 0.009 0.000 1.857 347 H HN -0.003 nan 8.280 nan 0.000 0.547 348 N N 1.191 119.975 118.700 0.140 0.000 2.287 348 N HA 0.509 5.248 4.740 -0.001 0.000 0.289 348 N C -1.487 174.062 175.510 0.065 0.000 1.066 348 N CA -0.435 52.660 53.050 0.075 0.000 0.841 348 N CB 2.674 41.188 38.487 0.045 0.000 1.599 348 N HN 0.344 nan 8.380 nan 0.000 0.476 349 L N 0.178 121.427 121.223 0.043 0.000 2.403 349 L HA 0.530 4.870 4.340 -0.001 0.000 0.253 349 L C 0.468 177.362 176.870 0.041 0.000 1.045 349 L CA -0.891 53.972 54.840 0.038 0.000 0.845 349 L CB 1.925 43.999 42.059 0.024 0.000 1.447 349 L HN 0.547 nan 8.230 nan 0.000 0.411 350 S N -0.720 115.011 115.700 0.052 0.000 2.681 350 S HA 0.338 4.807 4.470 -0.001 0.000 0.270 350 S C 0.733 175.420 174.600 0.145 0.000 1.209 350 S CA -0.438 57.810 58.200 0.080 0.000 0.988 350 S CB 0.977 64.219 63.200 0.070 0.000 1.006 350 S HN 0.506 nan 8.310 nan 0.000 0.558 351 F N 1.567 121.497 119.950 -0.033 0.000 2.102 351 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 351 F C 1.762 177.535 175.800 -0.046 0.000 1.105 351 F CA 1.591 59.562 58.000 -0.047 0.000 1.239 351 F CB -1.186 37.795 39.000 -0.031 0.000 0.991 351 F HN 0.611 nan 8.300 nan 0.000 0.474 352 D N 0.290 120.685 120.400 -0.008 0.000 2.228 352 D HA -0.205 4.435 4.640 -0.001 0.000 0.203 352 D C 1.360 177.608 176.300 -0.087 0.000 0.988 352 D CA 1.522 55.446 54.000 -0.126 0.000 0.864 352 D CB -0.421 40.344 40.800 -0.059 0.000 0.928 352 D HN 0.641 nan 8.370 nan 0.000 0.469 353 E N -0.010 120.176 120.200 -0.024 0.000 2.496 353 E HA 0.157 4.507 4.350 -0.001 0.000 0.202 353 E C 1.690 178.285 176.600 -0.008 0.000 1.021 353 E CA -0.235 56.156 56.400 -0.016 0.000 1.015 353 E CB -0.055 29.646 29.700 0.002 0.000 1.102 353 E HN 0.208 nan 8.360 nan 0.000 0.452 354 I N 1.304 121.863 120.570 -0.017 0.000 2.264 354 I HA -0.316 3.854 4.170 -0.001 0.000 0.248 354 I C 1.516 177.665 176.117 0.052 0.000 1.111 354 I CA 1.201 62.491 61.300 -0.017 0.000 1.382 354 I CB 0.010 37.980 38.000 -0.050 0.000 1.060 354 I HN 0.179 nan 8.210 nan 0.000 0.418 355 N N 1.181 119.922 118.700 0.068 0.000 2.272 355 N HA -0.253 4.487 4.740 -0.001 0.000 0.185 355 N C 1.771 177.366 175.510 0.142 0.000 1.014 355 N CA 1.140 54.280 53.050 0.149 0.000 0.870 355 N CB -0.278 38.221 38.487 0.021 0.000 0.975 355 N HN 0.332 nan 8.380 nan 0.000 0.433 356 K N 1.594 122.024 120.400 0.050 0.000 2.147 356 K HA 0.013 4.333 4.320 -0.001 0.000 0.205 356 K C 1.776 178.366 176.600 -0.017 0.000 1.049 356 K CA 1.177 57.472 56.287 0.013 0.000 0.936 356 K CB -0.429 32.065 32.500 -0.009 0.000 0.722 356 K HN 0.104 nan 8.250 nan 0.000 0.446 357 A N -0.345 122.447 122.820 -0.046 0.000 1.940 357 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 357 A C 2.018 179.477 177.584 -0.208 0.000 1.176 357 A CA 1.480 53.417 52.037 -0.165 0.000 0.631 357 A CB -0.779 18.065 19.000 -0.260 0.000 0.814 357 A HN 0.355 nan 8.150 nan 0.000 0.446 358 F N 0.138 120.054 119.950 -0.058 0.000 2.163 358 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 358 F C 2.427 178.224 175.800 -0.006 0.000 1.094 358 F CA 1.639 59.619 58.000 -0.033 0.000 1.290 358 F CB -0.412 38.563 39.000 -0.041 0.000 1.017 358 F HN 0.290 nan 8.300 nan 0.000 0.483 359 E N 0.529 120.827 120.200 0.164 0.000 2.058 359 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 359 E C 2.264 178.907 176.600 0.073 0.000 0.997 359 E CA 1.529 57.996 56.400 0.111 0.000 0.801 359 E CB -0.515 29.220 29.700 0.060 0.000 0.746 359 E HN 0.387 nan 8.360 nan 0.000 0.450 360 L N 0.359 121.571 121.223 -0.019 0.000 2.042 360 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 360 L C 2.737 179.592 176.870 -0.024 0.000 1.076 360 L CA 1.206 55.991 54.840 -0.091 0.000 0.749 360 L CB -0.376 41.515 42.059 -0.280 0.000 0.893 360 L HN 0.261 nan 8.230 nan 0.000 0.432 361 M N -0.788 118.812 119.600 -0.000 0.000 2.086 361 M HA -0.269 4.211 4.480 -0.001 0.000 0.261 361 M C 2.317 178.689 176.300 0.121 0.000 1.067 361 M CA 1.835 57.164 55.300 0.049 0.000 1.116 361 M CB -0.255 32.344 32.600 -0.001 0.000 1.348 361 M HN 0.222 nan 8.290 nan 0.000 0.407 362 H N -0.399 118.712 119.070 0.069 0.000 2.457 362 H HA 0.033 4.588 4.556 -0.001 0.000 0.294 362 H C 1.591 176.965 175.328 0.078 0.000 1.064 362 H CA 1.948 58.055 56.048 0.098 0.000 1.330 362 H CB 0.078 29.892 29.762 0.087 0.000 1.395 362 H HN 0.404 nan 8.280 nan 0.000 0.541 363 S N -1.085 114.643 115.700 0.047 0.000 2.527 363 S HA 0.098 4.567 4.470 -0.001 0.000 0.222 363 S C 1.732 176.321 174.600 -0.019 0.000 0.985 363 S CA 0.619 58.821 58.200 0.002 0.000 0.921 363 S CB -0.010 63.207 63.200 0.028 0.000 0.772 363 S HN 0.817 nan 8.310 nan 0.000 0.529 364 G N 1.793 110.592 108.800 -0.002 0.000 2.168 364 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.263 364 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.263 364 G C 0.792 175.711 174.900 0.032 0.000 0.977 364 G CA 0.788 45.898 45.100 0.016 0.000 0.659 364 G HN 0.493 nan 8.290 nan 0.000 0.533 365 K N 0.192 120.610 120.400 0.032 0.000 2.365 365 K HA 0.143 4.462 4.320 -0.001 0.000 0.199 365 K C 1.578 178.266 176.600 0.147 0.000 1.045 365 K CA 1.125 57.453 56.287 0.068 0.000 0.962 365 K CB 0.003 32.532 32.500 0.048 0.000 0.759 365 K HN 0.684 nan 8.250 nan 0.000 0.469 366 S N -1.218 114.545 115.700 0.105 0.000 2.709 366 S HA 0.407 4.877 4.470 -0.001 0.000 0.302 366 S C 0.570 175.249 174.600 0.131 0.000 1.127 366 S CA -1.013 57.296 58.200 0.181 0.000 0.905 366 S CB 1.245 64.537 63.200 0.154 0.000 1.151 366 S HN -0.196 nan 8.310 nan 0.000 0.510 367 I N -0.223 120.437 120.570 0.149 0.000 3.196 367 I HA 0.426 4.595 4.170 -0.001 0.000 0.248 367 I C 0.501 176.701 176.117 0.139 0.000 1.105 367 I CA 0.658 62.038 61.300 0.133 0.000 1.482 367 I CB -0.446 37.630 38.000 0.126 0.000 1.400 367 I HN 0.544 nan 8.210 nan 0.000 0.464 368 R N 0.570 121.162 120.500 0.154 0.000 2.621 368 R HA 0.510 4.849 4.340 -0.001 0.000 0.284 368 R C -1.183 175.184 176.300 0.112 0.000 0.998 368 R CA -0.313 55.855 56.100 0.114 0.000 0.895 368 R CB 2.059 32.433 30.300 0.124 0.000 1.195 368 R HN 0.035 nan 8.270 nan 0.000 0.450 369 T N 1.696 116.282 114.554 0.054 0.000 2.791 369 T HA 0.306 4.656 4.350 -0.001 0.000 0.288 369 T C -0.100 174.609 174.700 0.015 0.000 0.999 369 T CA -0.505 61.628 62.100 0.055 0.000 0.952 369 T CB 1.660 70.523 68.868 -0.008 0.000 0.938 369 T HN 0.123 nan 8.240 nan 0.000 0.444 370 V N 4.410 124.343 119.914 0.031 0.000 2.432 370 V HA 0.249 4.368 4.120 -0.001 0.000 0.271 370 V C 0.281 176.375 176.094 -0.000 0.000 1.046 370 V CA -0.620 61.684 62.300 0.008 0.000 0.945 370 V CB 1.174 33.003 31.823 0.010 0.000 0.992 370 V HN 0.681 nan 8.190 nan 0.000 0.471 371 V N 5.856 125.757 119.914 -0.021 0.000 2.364 371 V HA 0.261 4.381 4.120 -0.001 0.000 0.272 371 V C 0.439 176.509 176.094 -0.039 0.000 1.036 371 V CA -0.685 61.602 62.300 -0.022 0.000 0.880 371 V CB 1.171 32.969 31.823 -0.042 0.000 0.991 371 V HN 0.810 nan 8.190 nan 0.000 0.460 372 K N 5.573 125.964 120.400 -0.016 0.000 2.349 372 K HA 0.285 4.605 4.320 -0.001 0.000 0.289 372 K C 0.066 176.632 176.600 -0.057 0.000 1.064 372 K CA -0.605 55.662 56.287 -0.034 0.000 0.947 372 K CB 0.415 32.912 32.500 -0.005 0.000 1.007 372 K HN 0.446 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.479 120.570 -0.151 0.000 2.984 373 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 373 I CA 0.000 61.145 61.300 -0.258 0.000 1.566 373 I CB 0.000 37.782 38.000 -0.363 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494