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 3b9o_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKIHINAFEM NCVGHIAHGL WRHPENQRHR YTDLNYWTEL AQLLEKGKFD DATA SEQUENCE ALFLADVVGI YDVYRQSRDT AVREAVQIPV NDPLMLISAM AYVTKHLAFA DATA SEQUENCE VTFSTTYEHP YGHARRMSTL DHLTKGRIAW NVVTSHLPSA DKNFGIKKIL DATA SEQUENCE EHDERYDLAD EYLEVCYKLW EGSWEDNAVI RDIENNIYTD PSKVHEINHS DATA SEQUENCE GKYFEVPGPH LCEPSPQRTP VIYQAGMSER GREFAAKHAE CVFLGGKDVE DATA SEQUENCE TLKFFVDDIR KRAKKYGRNP DHIKMFAGIC VIVGKTHDEA MEKLNSFQKY DATA SEQUENCE WSLEGHLAHY GGGTGYDLSK YSSNDYIGSI SVGEIINNMS KLDGKWFKLS DATA SEQUENCE VGTPKKVADE MQYLVEEAGI DGFNLVQYVS PGTFVDFIEL VVPELQKRGL DATA SEQUENCE YRVDYEEGTY REKLFGKGNY RLPDDHIAAR YRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.560 176.600 -0.067 0.000 0.988 3 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 4 K N 2.217 122.546 120.400 -0.119 0.000 2.185 4 K HA 0.434 4.749 4.320 -0.009 0.000 0.269 4 K C -0.287 176.180 176.600 -0.222 0.000 0.987 4 K CA -0.641 55.559 56.287 -0.144 0.000 0.865 4 K CB 2.049 34.439 32.500 -0.184 0.000 1.090 4 K HN 0.056 nan 8.250 nan 0.000 0.450 5 I N 4.347 124.876 120.570 -0.069 0.000 2.452 5 I HA -0.006 4.159 4.170 -0.009 0.000 0.287 5 I C 0.755 176.871 176.117 -0.001 0.000 1.079 5 I CA -0.241 61.060 61.300 0.001 0.000 1.387 5 I CB 0.093 38.199 38.000 0.177 0.000 1.404 5 I HN 0.308 nan 8.210 nan 0.000 0.522 6 H N 7.470 126.571 119.070 0.051 0.000 2.803 6 H HA 0.389 4.939 4.556 -0.009 0.000 0.330 6 H C -0.235 175.248 175.328 0.259 0.000 1.057 6 H CA 0.159 56.300 56.048 0.154 0.000 1.458 6 H CB 1.149 31.018 29.762 0.178 0.000 1.470 6 H HN 0.429 nan 8.280 nan 0.000 0.560 7 I N 3.903 124.678 120.570 0.341 0.000 2.447 7 I HA 0.110 4.275 4.170 -0.009 0.000 0.287 7 I C -0.290 175.887 176.117 0.100 0.000 1.023 7 I CA -0.736 60.635 61.300 0.120 0.000 1.083 7 I CB 1.449 39.299 38.000 -0.251 0.000 1.245 7 I HN 0.460 nan 8.210 nan 0.000 0.434 8 N N 4.351 123.157 118.700 0.176 0.000 2.417 8 N HA 0.606 5.341 4.740 -0.009 0.000 0.300 8 N C -0.531 175.147 175.510 0.280 0.000 1.102 8 N CA -0.586 52.599 53.050 0.226 0.000 0.886 8 N CB 2.242 40.797 38.487 0.115 0.000 1.203 8 N HN 0.614 nan 8.380 nan 0.000 0.496 9 A N 1.531 124.535 122.820 0.306 0.000 2.309 9 A HA 0.363 4.678 4.320 -0.009 0.000 0.290 9 A C -0.710 177.101 177.584 0.379 0.000 1.206 9 A CA -0.379 51.709 52.037 0.085 0.000 0.850 9 A CB -0.420 18.157 19.000 -0.706 0.000 1.118 9 A HN 0.528 nan 8.150 nan 0.000 0.523 10 F N 2.421 122.569 119.950 0.330 0.000 2.424 10 F HA 0.590 5.112 4.527 -0.009 0.000 0.356 10 F C 0.210 176.291 175.800 0.469 0.000 1.110 10 F CA -0.301 57.868 58.000 0.282 0.000 1.161 10 F CB 0.906 39.948 39.000 0.069 0.000 1.115 10 F HN 0.700 nan 8.300 nan 0.000 0.507 11 E N 5.235 125.536 120.200 0.169 0.000 2.449 11 E HA 0.649 4.994 4.350 -0.009 0.000 0.278 11 E C -1.769 174.729 176.600 -0.171 0.000 0.992 11 E CA -0.775 55.727 56.400 0.170 0.000 0.807 11 E CB 1.918 31.872 29.700 0.423 0.000 1.350 11 E HN 0.685 nan 8.360 nan 0.000 0.462 12 M N 1.724 121.240 119.600 -0.140 0.000 2.414 12 M HA 0.389 4.864 4.480 -0.009 0.000 0.287 12 M C -1.481 174.880 176.300 0.102 0.000 1.181 12 M CA -0.309 54.835 55.300 -0.260 0.000 0.933 12 M CB 1.893 33.984 32.600 -0.848 0.000 1.732 12 M HN 0.558 nan 8.290 nan 0.000 0.486 13 N N 3.690 122.427 118.700 0.062 0.000 3.103 13 N HA 0.340 5.074 4.740 -0.009 0.000 0.305 13 N C -1.149 174.425 175.510 0.106 0.000 1.232 13 N CA -0.279 52.880 53.050 0.182 0.000 1.190 13 N CB -0.056 38.383 38.487 -0.080 0.000 1.461 13 N HN 0.627 nan 8.380 nan 0.000 0.538 14 C N -2.275 116.982 119.300 -0.072 0.000 3.266 14 C HA 0.395 4.850 4.460 -0.009 0.000 0.369 14 C C 1.338 175.962 174.990 -0.609 0.000 1.580 14 C CA -0.819 57.860 59.018 -0.564 0.000 1.165 14 C CB 0.480 28.032 27.740 -0.312 0.000 1.835 14 C HN 0.094 nan 8.230 nan 0.000 0.433 15 V N 1.289 120.838 119.914 -0.608 0.000 2.326 15 V HA 0.338 4.453 4.120 -0.009 0.000 0.237 15 V C 1.644 177.659 176.094 -0.131 0.000 1.044 15 V CA 1.727 63.821 62.300 -0.342 0.000 1.035 15 V CB -0.919 30.693 31.823 -0.352 0.000 0.675 15 V HN 1.242 nan 8.190 nan 0.000 0.470 16 G N -1.398 107.351 108.800 -0.085 0.000 2.356 16 G HA2 0.385 4.340 3.960 -0.009 0.000 0.312 16 G HA3 0.385 4.340 3.960 -0.009 0.000 0.312 16 G C 0.122 175.086 174.900 0.108 0.000 1.096 16 G CA -0.090 45.055 45.100 0.074 0.000 0.950 16 G HN 0.503 nan 8.290 nan 0.000 0.428 17 H N 2.249 121.259 119.070 -0.101 0.000 2.292 17 H HA 0.190 4.741 4.556 -0.009 0.000 0.325 17 H C 1.086 176.342 175.328 -0.121 0.000 1.119 17 H CA 0.196 56.195 56.048 -0.083 0.000 1.617 17 H CB 0.561 30.263 29.762 -0.100 0.000 1.502 17 H HN 0.404 nan 8.280 nan 0.000 0.615 18 I N 0.510 120.879 120.570 -0.334 0.000 3.443 18 I HA 0.179 4.344 4.170 -0.009 0.000 0.277 18 I C 1.187 177.038 176.117 -0.443 0.000 1.169 18 I CA 0.500 61.640 61.300 -0.266 0.000 1.419 18 I CB -0.719 37.235 38.000 -0.077 0.000 1.331 18 I HN 0.189 nan 8.210 nan 0.000 0.458 19 A N 1.852 124.499 122.820 -0.287 0.000 2.990 19 A HA 0.181 4.495 4.320 -0.009 0.000 0.282 19 A C -0.415 176.942 177.584 -0.378 0.000 1.688 19 A CA -0.118 51.846 52.037 -0.121 0.000 1.391 19 A CB -1.684 17.495 19.000 0.299 0.000 1.112 19 A HN 0.400 nan 8.150 nan 0.000 0.588 20 H N -0.068 118.663 119.070 -0.565 0.000 2.928 20 H HA 0.352 4.903 4.556 -0.009 0.000 0.338 20 H C 1.539 176.698 175.328 -0.282 0.000 1.047 20 H CA 1.300 57.030 56.048 -0.530 0.000 1.435 20 H CB 0.762 30.013 29.762 -0.851 0.000 1.428 20 H HN 0.885 nan 8.280 nan 0.000 0.590 21 G N 1.998 110.860 108.800 0.104 0.000 2.258 21 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.233 21 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.233 21 G C 0.990 175.869 174.900 -0.034 0.000 1.006 21 G CA 0.281 45.417 45.100 0.061 0.000 0.620 21 G HN 0.524 nan 8.290 nan 0.000 0.511 22 L N 2.096 123.354 121.223 0.058 0.000 2.376 22 L HA 0.142 4.477 4.340 -0.009 0.000 0.219 22 L C 2.794 179.637 176.870 -0.046 0.000 1.133 22 L CA 1.800 56.648 54.840 0.014 0.000 0.816 22 L CB -0.512 41.557 42.059 0.018 0.000 0.933 22 L HN 0.703 nan 8.230 nan 0.000 0.449 23 W N 0.072 121.376 121.300 0.008 0.000 2.341 23 W HA -0.239 4.418 4.660 -0.005 0.000 0.283 23 W C 1.716 178.241 176.519 0.010 0.000 1.215 23 W CA 0.718 58.071 57.345 0.013 0.000 1.211 23 W CB -1.088 28.385 29.460 0.022 0.000 1.131 23 W HN 0.157 nan 8.180 nan 0.000 0.552 24 R N 0.059 120.113 120.500 -0.743 0.000 2.189 24 R HA -0.111 4.224 4.340 -0.009 0.000 0.223 24 R C 0.722 176.714 176.300 -0.513 0.000 1.092 24 R CA 0.818 56.492 56.100 -0.710 0.000 0.989 24 R CB -0.825 29.045 30.300 -0.717 0.000 0.876 24 R HN 0.192 nan 8.270 nan 0.000 0.457 25 H N 1.813 120.427 119.070 -0.761 0.000 3.034 25 H HA -0.004 4.546 4.556 -0.009 0.000 0.324 25 H C -1.597 173.532 175.328 -0.332 0.000 1.015 25 H CA -1.109 54.418 56.048 -0.868 0.000 1.429 25 H CB 1.104 30.501 29.762 -0.608 0.000 1.429 25 H HN -0.147 nan 8.280 nan 0.000 0.585 26 P HA -0.113 nan 4.420 nan 0.000 0.228 26 P C 0.517 177.840 177.300 0.038 0.000 1.151 26 P CA 0.981 63.992 63.100 -0.149 0.000 0.770 26 P CB 0.401 32.001 31.700 -0.168 0.000 0.786 27 E N -1.135 119.207 120.200 0.236 0.000 2.472 27 E HA 0.079 4.424 4.350 -0.009 0.000 0.196 27 E C 0.466 177.175 176.600 0.182 0.000 1.033 27 E CA -0.073 56.474 56.400 0.245 0.000 0.886 27 E CB -0.292 29.601 29.700 0.323 0.000 0.944 27 E HN 0.425 nan 8.360 nan 0.000 0.492 28 N N 0.774 119.579 118.700 0.175 0.000 2.483 28 N HA 0.073 4.807 4.740 -0.009 0.000 0.269 28 N C 0.352 175.956 175.510 0.158 0.000 1.209 28 N CA 0.047 53.165 53.050 0.113 0.000 0.969 28 N CB 0.618 39.160 38.487 0.091 0.000 1.173 28 N HN -0.139 nan 8.380 nan 0.000 0.475 29 Q N 0.756 120.571 119.800 0.026 0.000 2.086 29 Q HA 0.188 4.522 4.340 -0.009 0.000 0.220 29 Q C 0.602 176.344 176.000 -0.429 0.000 0.792 29 Q CA -0.425 55.258 55.803 -0.199 0.000 1.062 29 Q CB 0.756 29.430 28.738 -0.107 0.000 1.198 29 Q HN 0.448 nan 8.270 nan 0.000 0.466 30 R N 0.154 120.558 120.500 -0.160 0.000 2.127 30 R HA -0.166 4.168 4.340 -0.009 0.000 0.238 30 R C 1.595 177.849 176.300 -0.076 0.000 1.134 30 R CA 1.795 57.810 56.100 -0.141 0.000 0.975 30 R CB -0.751 29.573 30.300 0.039 0.000 0.865 30 R HN 0.619 nan 8.270 nan 0.000 0.447 31 H N -1.106 117.972 119.070 0.013 0.000 2.545 31 H HA 0.119 4.670 4.556 -0.009 0.000 0.282 31 H C 1.277 176.609 175.328 0.007 0.000 1.020 31 H CA 0.672 56.757 56.048 0.062 0.000 1.243 31 H CB -0.233 29.562 29.762 0.055 0.000 1.377 31 H HN 0.039 nan 8.280 nan 0.000 0.581 32 R N 0.680 120.850 120.500 -0.551 0.000 2.313 32 R HA -0.040 4.295 4.340 -0.009 0.000 0.199 32 R C 0.936 177.006 176.300 -0.383 0.000 0.958 32 R CA 0.589 56.422 56.100 -0.445 0.000 1.047 32 R CB -0.297 29.713 30.300 -0.484 0.000 0.955 32 R HN 0.655 nan 8.270 nan 0.000 0.481 33 Y N 0.403 120.490 120.300 -0.356 0.000 2.315 33 Y HA -0.157 4.388 4.550 -0.009 0.000 0.288 33 Y C 2.081 178.146 175.900 0.275 0.000 1.154 33 Y CA 1.365 59.426 58.100 -0.065 0.000 1.229 33 Y CB -0.623 37.861 38.460 0.041 0.000 0.980 33 Y HN -0.095 nan 8.280 nan 0.000 0.540 34 T N -2.970 111.130 114.554 -0.757 0.000 3.113 34 T HA -0.022 4.322 4.350 -0.009 0.000 0.256 34 T C 0.172 174.797 174.700 -0.125 0.000 1.131 34 T CA 0.369 62.148 62.100 -0.535 0.000 1.074 34 T CB -0.335 68.198 68.868 -0.557 0.000 0.944 34 T HN 0.345 nan 8.240 nan 0.000 0.516 35 D N 0.857 121.244 120.400 -0.022 0.000 2.317 35 D HA 0.223 4.857 4.640 -0.009 0.000 0.234 35 D C 0.974 177.400 176.300 0.211 0.000 1.112 35 D CA -0.904 53.127 54.000 0.053 0.000 0.840 35 D CB 1.273 42.081 40.800 0.013 0.000 1.078 35 D HN -0.008 nan 8.370 nan 0.000 0.486 36 L N 5.116 126.452 121.223 0.188 0.000 2.043 36 L HA -0.175 4.159 4.340 -0.009 0.000 0.212 36 L C 1.420 178.425 176.870 0.224 0.000 1.075 36 L CA 1.749 56.736 54.840 0.244 0.000 0.752 36 L CB -0.720 41.405 42.059 0.109 0.000 0.891 36 L HN 0.439 nan 8.230 nan 0.000 0.432 37 N N -1.254 117.522 118.700 0.127 0.000 2.205 37 N HA -0.281 4.454 4.740 -0.009 0.000 0.186 37 N C 1.802 177.335 175.510 0.039 0.000 1.015 37 N CA 1.666 54.763 53.050 0.078 0.000 0.862 37 N CB -0.611 37.905 38.487 0.049 0.000 0.986 37 N HN 0.595 nan 8.380 nan 0.000 0.429 38 Y N 0.242 120.486 120.300 -0.093 0.000 2.097 38 Y HA -0.243 4.302 4.550 -0.009 0.000 0.282 38 Y C 1.894 177.621 175.900 -0.289 0.000 1.152 38 Y CA 1.734 59.668 58.100 -0.276 0.000 1.136 38 Y CB -0.688 37.472 38.460 -0.501 0.000 0.975 38 Y HN 0.027 nan 8.280 nan 0.000 0.498 39 W N 0.455 121.744 121.300 -0.018 0.000 2.355 39 W HA -0.183 4.472 4.660 -0.008 0.000 0.309 39 W C 2.887 179.346 176.519 -0.100 0.000 1.206 39 W CA 2.462 59.766 57.345 -0.068 0.000 1.284 39 W CB -1.080 28.413 29.460 0.054 0.000 1.145 39 W HN 0.202 nan 8.180 nan 0.000 0.502 40 T N -1.813 112.826 114.554 0.141 0.000 2.777 40 T HA -0.171 4.173 4.350 -0.009 0.000 0.266 40 T C 1.428 176.125 174.700 -0.005 0.000 1.040 40 T CA 1.572 63.720 62.100 0.080 0.000 1.141 40 T CB -0.585 68.335 68.868 0.088 0.000 0.868 40 T HN 0.206 nan 8.240 nan 0.000 0.444 41 E N 0.826 120.982 120.200 -0.074 0.000 2.051 41 E HA -0.039 4.306 4.350 -0.009 0.000 0.192 41 E C 2.085 178.582 176.600 -0.171 0.000 0.991 41 E CA 1.035 57.368 56.400 -0.111 0.000 0.799 41 E CB -0.337 29.285 29.700 -0.131 0.000 0.748 41 E HN 0.297 nan 8.360 nan 0.000 0.449 42 L N 1.196 122.224 121.223 -0.325 0.000 1.990 42 L HA -0.240 4.095 4.340 -0.009 0.000 0.213 42 L C 2.220 179.001 176.870 -0.147 0.000 1.072 42 L CA 2.351 57.005 54.840 -0.309 0.000 0.755 42 L CB -0.882 40.874 42.059 -0.504 0.000 0.889 42 L HN 0.086 nan 8.230 nan 0.000 0.432 43 A N -1.321 121.479 122.820 -0.034 0.000 1.908 43 A HA -0.295 4.020 4.320 -0.009 0.000 0.218 43 A C 2.198 179.779 177.584 -0.005 0.000 1.181 43 A CA 2.042 54.107 52.037 0.046 0.000 0.627 43 A CB -0.653 18.460 19.000 0.188 0.000 0.818 43 A HN 0.700 nan 8.150 nan 0.000 0.445 44 Q N -1.200 118.592 119.800 -0.013 0.000 2.050 44 Q HA -0.147 4.188 4.340 -0.009 0.000 0.202 44 Q C 2.135 178.125 176.000 -0.016 0.000 0.980 44 Q CA 1.434 57.231 55.803 -0.010 0.000 0.840 44 Q CB -0.362 28.369 28.738 -0.011 0.000 0.898 44 Q HN 0.621 nan 8.270 nan 0.000 0.424 45 L N 0.734 121.926 121.223 -0.052 0.000 2.013 45 L HA -0.212 4.122 4.340 -0.009 0.000 0.212 45 L C 1.925 178.741 176.870 -0.090 0.000 1.073 45 L CA 1.765 56.571 54.840 -0.057 0.000 0.753 45 L CB -0.463 41.550 42.059 -0.077 0.000 0.890 45 L HN 0.206 nan 8.230 nan 0.000 0.432 46 L N -0.729 120.374 121.223 -0.201 0.000 2.093 46 L HA -0.192 4.143 4.340 -0.009 0.000 0.208 46 L C 2.593 179.480 176.870 0.028 0.000 1.085 46 L CA 1.652 56.291 54.840 -0.335 0.000 0.755 46 L CB -0.630 41.129 42.059 -0.501 0.000 0.904 46 L HN 0.454 nan 8.230 nan 0.000 0.435 47 E N 0.880 121.125 120.200 0.076 0.000 2.072 47 E HA -0.269 4.075 4.350 -0.009 0.000 0.191 47 E C 2.248 179.004 176.600 0.259 0.000 0.985 47 E CA 1.151 57.688 56.400 0.228 0.000 0.801 47 E CB 0.065 29.835 29.700 0.116 0.000 0.750 47 E HN 0.278 nan 8.360 nan 0.000 0.452 48 K N -0.116 120.374 120.400 0.149 0.000 2.074 48 K HA -0.143 4.172 4.320 -0.009 0.000 0.209 48 K C 1.847 178.551 176.600 0.174 0.000 1.048 48 K CA 1.702 58.071 56.287 0.137 0.000 0.926 48 K CB -0.470 32.082 32.500 0.086 0.000 0.713 48 K HN 0.214 nan 8.250 nan 0.000 0.444 49 G N 0.698 109.634 108.800 0.226 0.000 2.956 49 G HA2 -0.091 3.863 3.960 -0.009 0.000 0.207 49 G HA3 -0.091 3.863 3.960 -0.009 0.000 0.207 49 G C -0.182 174.995 174.900 0.463 0.000 1.162 49 G CA 0.011 45.336 45.100 0.374 0.000 0.796 49 G HN 0.320 nan 8.290 nan 0.000 0.527 50 K N -0.953 119.602 120.400 0.259 0.000 3.130 50 K HA -0.200 4.115 4.320 -0.009 0.000 0.282 50 K C -0.049 176.562 176.600 0.019 0.000 1.145 50 K CA 0.432 56.628 56.287 -0.153 0.000 0.831 50 K CB -2.416 29.770 32.500 -0.524 0.000 1.226 50 K HN 0.362 nan 8.250 nan 0.000 0.478 51 F N 1.888 121.932 119.950 0.158 0.000 2.602 51 F HA -0.053 4.468 4.527 -0.009 0.000 0.367 51 F C 2.051 177.969 175.800 0.196 0.000 1.126 51 F CA 0.386 58.497 58.000 0.185 0.000 1.321 51 F CB 0.380 39.414 39.000 0.058 0.000 1.094 51 F HN -0.009 nan 8.300 nan 0.000 0.594 52 D N 1.398 121.984 120.400 0.311 0.000 2.092 52 D HA 0.044 4.678 4.640 -0.009 0.000 0.193 52 D C 0.381 176.732 176.300 0.085 0.000 0.994 52 D CA 2.072 56.261 54.000 0.316 0.000 0.828 52 D CB 0.047 41.106 40.800 0.432 0.000 0.963 52 D HN 0.511 nan 8.370 nan 0.000 0.450 53 A N -1.022 121.833 122.820 0.058 0.000 2.610 53 A HA 0.525 4.840 4.320 -0.009 0.000 0.291 53 A C -1.737 175.794 177.584 -0.087 0.000 1.086 53 A CA -0.679 51.229 52.037 -0.216 0.000 0.677 53 A CB 1.008 19.776 19.000 -0.387 0.000 1.278 53 A HN 0.108 nan 8.150 nan 0.000 0.414 54 L N 1.487 122.584 121.223 -0.210 0.000 2.264 54 L HA 0.592 4.926 4.340 -0.009 0.000 0.289 54 L C -1.483 175.440 176.870 0.089 0.000 1.044 54 L CA -0.417 54.422 54.840 -0.002 0.000 0.807 54 L CB 0.634 42.746 42.059 0.089 0.000 1.192 54 L HN 0.775 nan 8.230 nan 0.000 0.425 55 F N 6.257 126.235 119.950 0.045 0.000 2.361 55 F HA 0.427 4.949 4.527 -0.008 0.000 0.364 55 F C -0.856 175.042 175.800 0.164 0.000 1.117 55 F CA -0.723 57.301 58.000 0.041 0.000 1.071 55 F CB 0.987 39.972 39.000 -0.026 0.000 1.188 55 F HN 0.330 nan 8.300 nan 0.000 0.464 56 L N 6.897 128.214 121.223 0.156 0.000 2.265 56 L HA 0.554 4.888 4.340 -0.009 0.000 0.289 56 L C 0.449 177.439 176.870 0.200 0.000 1.033 56 L CA -0.540 54.392 54.840 0.154 0.000 0.814 56 L CB 1.207 43.286 42.059 0.034 0.000 1.203 56 L HN 0.736 nan 8.230 nan 0.000 0.423 57 A N 2.578 125.542 122.820 0.241 0.000 2.327 57 A HA 0.477 4.792 4.320 -0.009 0.000 0.255 57 A C -0.525 177.125 177.584 0.111 0.000 1.099 57 A CA 0.083 52.292 52.037 0.287 0.000 0.801 57 A CB 0.612 19.762 19.000 0.250 0.000 1.062 57 A HN 0.712 nan 8.150 nan 0.000 0.496 58 D N -2.502 117.993 120.400 0.158 0.000 2.663 58 D HA 0.475 5.110 4.640 -0.009 0.000 0.233 58 D C -1.408 174.955 176.300 0.105 0.000 1.240 58 D CA 0.354 54.411 54.000 0.095 0.000 0.774 58 D CB 1.986 42.842 40.800 0.092 0.000 1.443 58 D HN 1.051 nan 8.370 nan 0.000 0.441 59 V N 0.203 120.161 119.914 0.072 0.000 2.971 59 V HA 0.677 4.791 4.120 -0.009 0.000 0.309 59 V C 0.350 176.457 176.094 0.022 0.000 1.130 59 V CA -0.561 61.762 62.300 0.039 0.000 0.964 59 V CB 1.457 33.328 31.823 0.079 0.000 1.029 59 V HN 0.612 nan 8.190 nan 0.000 0.427 60 V N -0.117 119.792 119.914 -0.008 0.000 3.528 60 V HA 0.683 4.798 4.120 -0.009 0.000 0.294 60 V C 0.894 176.962 176.094 -0.043 0.000 1.404 60 V CA 0.752 63.058 62.300 0.011 0.000 1.065 60 V CB -0.304 31.566 31.823 0.079 0.000 0.904 60 V HN 1.236 nan 8.190 nan 0.000 0.435 61 G N 0.118 108.867 108.800 -0.085 0.000 2.552 61 G HA2 0.772 4.726 3.960 -0.009 0.000 0.318 61 G HA3 0.772 4.726 3.960 -0.009 0.000 0.318 61 G C -0.970 173.872 174.900 -0.098 0.000 1.240 61 G CA -0.880 44.149 45.100 -0.119 0.000 1.002 61 G HN 0.238 nan 8.290 nan 0.000 0.493 62 I N -0.839 119.668 120.570 -0.105 0.000 2.569 62 I HA 0.211 4.376 4.170 -0.009 0.000 0.296 62 I C -1.132 174.938 176.117 -0.079 0.000 1.028 62 I CA -0.793 60.493 61.300 -0.023 0.000 1.082 62 I CB 2.570 40.570 38.000 -0.000 0.000 1.264 62 I HN 0.402 nan 8.210 nan 0.000 0.429 63 Y N 3.843 124.144 120.300 0.000 0.000 2.568 63 Y HA 0.073 4.618 4.550 -0.008 0.000 0.338 63 Y C 0.388 176.316 175.900 0.047 0.000 1.245 63 Y CA -0.332 57.785 58.100 0.030 0.000 1.667 63 Y CB -0.284 38.171 38.460 -0.008 0.000 1.568 63 Y HN 0.504 nan 8.280 nan 0.000 0.471 64 D N -0.724 119.740 120.400 0.108 0.000 2.623 64 D HA 0.080 4.714 4.640 -0.009 0.000 0.252 64 D C 0.690 177.046 176.300 0.092 0.000 1.294 64 D CA 0.033 54.087 54.000 0.089 0.000 0.824 64 D CB -0.378 40.445 40.800 0.038 0.000 1.070 64 D HN 0.308 nan 8.370 nan 0.000 0.487 65 V N -0.312 119.688 119.914 0.143 0.000 2.436 65 V HA 0.049 4.163 4.120 -0.009 0.000 0.240 65 V C 0.576 176.790 176.094 0.200 0.000 1.040 65 V CA 0.304 62.691 62.300 0.145 0.000 1.052 65 V CB -0.629 31.280 31.823 0.143 0.000 0.707 65 V HN 0.304 nan 8.190 nan 0.000 0.469 66 Y N 2.318 122.703 120.300 0.141 0.000 2.632 66 Y HA 0.172 4.716 4.550 -0.009 0.000 0.329 66 Y C 1.221 177.182 175.900 0.102 0.000 1.174 66 Y CA -0.432 57.754 58.100 0.143 0.000 1.469 66 Y CB -0.269 38.286 38.460 0.159 0.000 1.242 66 Y HN 0.261 nan 8.280 nan 0.000 0.540 67 R N 3.450 123.682 120.500 -0.447 0.000 3.847 67 R HA -0.310 4.025 4.340 -0.009 0.000 0.304 67 R C 0.084 176.305 176.300 -0.130 0.000 1.203 67 R CA 0.832 56.721 56.100 -0.351 0.000 0.835 67 R CB -1.375 28.623 30.300 -0.502 0.000 1.253 67 R HN 0.864 nan 8.270 nan 0.000 0.516 68 Q N -1.950 117.823 119.800 -0.045 0.000 2.452 68 Q HA -0.195 4.140 4.340 -0.009 0.000 0.248 68 Q C -0.322 175.675 176.000 -0.005 0.000 0.874 68 Q CA 1.888 57.686 55.803 -0.008 0.000 1.208 68 Q CB -1.596 27.132 28.738 -0.016 0.000 1.569 68 Q HN 0.567 nan 8.270 nan 0.000 0.579 69 S N -1.278 114.421 115.700 -0.001 0.000 2.541 69 S HA 0.563 5.028 4.470 -0.009 0.000 0.271 69 S C 0.800 175.422 174.600 0.037 0.000 1.133 69 S CA -0.309 57.895 58.200 0.007 0.000 0.876 69 S CB 1.383 64.575 63.200 -0.012 0.000 1.105 69 S HN 0.343 nan 8.310 nan 0.000 0.470 70 R N 1.644 122.165 120.500 0.035 0.000 2.280 70 R HA 0.040 4.375 4.340 -0.009 0.000 0.207 70 R C 0.201 176.526 176.300 0.043 0.000 1.043 70 R CA 1.174 57.304 56.100 0.050 0.000 1.006 70 R CB -0.527 29.791 30.300 0.030 0.000 0.885 70 R HN 0.452 nan 8.270 nan 0.000 0.467 71 D N 1.317 121.735 120.400 0.029 0.000 2.149 71 D HA -0.131 4.504 4.640 -0.009 0.000 0.198 71 D C 1.493 177.816 176.300 0.039 0.000 0.990 71 D CA 1.937 55.951 54.000 0.023 0.000 0.839 71 D CB -0.331 40.477 40.800 0.013 0.000 0.948 71 D HN 0.248 nan 8.370 nan 0.000 0.460 72 T N 0.591 115.187 114.554 0.070 0.000 2.708 72 T HA -0.116 4.228 4.350 -0.009 0.000 0.266 72 T C 2.046 176.774 174.700 0.047 0.000 1.037 72 T CA 1.579 63.739 62.100 0.101 0.000 1.146 72 T CB -0.378 68.630 68.868 0.232 0.000 0.865 72 T HN 0.215 nan 8.240 nan 0.000 0.435 73 A N 1.043 123.888 122.820 0.041 0.000 1.908 73 A HA -0.093 4.221 4.320 -0.009 0.000 0.218 73 A C 2.601 180.153 177.584 -0.053 0.000 1.181 73 A CA 1.607 53.625 52.037 -0.032 0.000 0.627 73 A CB -1.135 17.886 19.000 0.036 0.000 0.818 73 A HN 0.353 nan 8.150 nan 0.000 0.445 74 V N -0.193 119.708 119.914 -0.021 0.000 2.261 74 V HA -0.266 3.849 4.120 -0.009 0.000 0.246 74 V C 2.666 178.728 176.094 -0.053 0.000 1.047 74 V CA 2.395 64.672 62.300 -0.039 0.000 1.015 74 V CB -0.776 31.035 31.823 -0.020 0.000 0.642 74 V HN 0.676 nan 8.190 nan 0.000 0.446 75 R N -0.050 120.441 120.500 -0.015 0.000 2.096 75 R HA -0.133 4.202 4.340 -0.009 0.000 0.235 75 R C 1.933 178.246 176.300 0.023 0.000 1.127 75 R CA 1.445 57.551 56.100 0.010 0.000 0.968 75 R CB -0.032 30.298 30.300 0.050 0.000 0.861 75 R HN 0.498 nan 8.270 nan 0.000 0.440 76 E N -0.391 119.819 120.200 0.016 0.000 2.463 76 E HA 0.084 4.429 4.350 -0.009 0.000 0.193 76 E C 0.161 176.736 176.600 -0.042 0.000 1.041 76 E CA 0.545 56.989 56.400 0.074 0.000 0.879 76 E CB 0.965 30.676 29.700 0.019 0.000 0.997 76 E HN 0.420 nan 8.360 nan 0.000 0.478 77 A N 0.824 123.543 122.820 -0.168 0.000 2.745 77 A HA -0.183 4.132 4.320 -0.009 0.000 0.296 77 A C 0.611 178.086 177.584 -0.183 0.000 1.500 77 A CA 0.531 52.426 52.037 -0.237 0.000 0.766 77 A CB -2.315 16.430 19.000 -0.424 0.000 1.030 77 A HN 0.090 nan 8.150 nan 0.000 0.489 78 V N 1.020 120.795 119.914 -0.232 0.000 2.242 78 V HA 0.168 4.283 4.120 -0.009 0.000 0.242 78 V C 1.340 177.229 176.094 -0.340 0.000 1.240 78 V CA 1.228 63.277 62.300 -0.418 0.000 1.211 78 V CB -0.665 30.756 31.823 -0.670 0.000 1.338 78 V HN 0.829 nan 8.190 nan 0.000 0.499 79 Q N 1.431 121.108 119.800 -0.204 0.000 2.460 79 Q HA -0.230 4.105 4.340 -0.009 0.000 0.248 79 Q C -0.081 175.881 176.000 -0.063 0.000 0.847 79 Q CA 1.225 56.955 55.803 -0.121 0.000 1.214 79 Q CB -0.777 27.907 28.738 -0.090 0.000 1.523 79 Q HN 0.740 nan 8.270 nan 0.000 0.602 80 I N 0.332 120.841 120.570 -0.103 0.000 2.571 80 I HA 0.401 4.566 4.170 -0.009 0.000 0.289 80 I C -2.354 173.681 176.117 -0.137 0.000 1.115 80 I CA -2.512 58.739 61.300 -0.082 0.000 1.045 80 I CB 1.896 39.881 38.000 -0.026 0.000 1.238 80 I HN -0.208 nan 8.210 nan 0.000 0.424 81 P HA 0.185 nan 4.420 nan 0.000 0.272 81 P C -1.332 175.880 177.300 -0.147 0.000 1.230 81 P CA -0.054 62.998 63.100 -0.080 0.000 0.788 81 P CB 1.197 32.906 31.700 0.015 0.000 0.949 82 V N -0.069 119.817 119.914 -0.046 0.000 2.686 82 V HA 0.444 4.558 4.120 -0.009 0.000 0.306 82 V C -0.107 176.023 176.094 0.061 0.000 1.065 82 V CA -0.835 61.445 62.300 -0.033 0.000 0.894 82 V CB 1.405 33.221 31.823 -0.012 0.000 1.004 82 V HN 0.502 nan 8.190 nan 0.000 0.424 83 N N 1.303 120.076 118.700 0.121 0.000 2.485 83 N HA 0.424 5.159 4.740 -0.009 0.000 0.280 83 N C -1.117 174.404 175.510 0.019 0.000 1.205 83 N CA -0.840 52.269 53.050 0.098 0.000 0.959 83 N CB 1.590 40.167 38.487 0.151 0.000 1.206 83 N HN 0.924 nan 8.380 nan 0.000 0.545 84 D N 0.472 120.865 120.400 -0.011 0.000 2.348 84 D HA 0.103 4.738 4.640 -0.009 0.000 0.253 84 D C -1.543 174.697 176.300 -0.101 0.000 1.161 84 D CA -1.739 52.245 54.000 -0.026 0.000 0.876 84 D CB 1.127 41.920 40.800 -0.013 0.000 1.160 84 D HN 0.236 nan 8.370 nan 0.000 0.459 85 P HA -0.091 nan 4.420 nan 0.000 0.220 85 P C 1.497 178.684 177.300 -0.188 0.000 1.152 85 P CA 0.429 63.424 63.100 -0.175 0.000 0.812 85 P CB 0.279 31.923 31.700 -0.093 0.000 0.792 86 L N -0.977 120.171 121.223 -0.124 0.000 2.131 86 L HA -0.117 4.218 4.340 -0.009 0.000 0.210 86 L C 2.642 179.403 176.870 -0.181 0.000 1.092 86 L CA 1.611 56.363 54.840 -0.146 0.000 0.759 86 L CB -1.266 40.719 42.059 -0.124 0.000 0.903 86 L HN -0.108 nan 8.230 nan 0.000 0.435 87 M N -1.228 118.270 119.600 -0.171 0.000 2.267 87 M HA -0.179 4.296 4.480 -0.009 0.000 0.263 87 M C 2.197 178.362 176.300 -0.226 0.000 1.063 87 M CA 1.529 56.724 55.300 -0.174 0.000 1.090 87 M CB -1.038 31.477 32.600 -0.142 0.000 1.392 87 M HN 0.268 nan 8.290 nan 0.000 0.422 88 L N -0.844 120.192 121.223 -0.311 0.000 2.240 88 L HA -0.131 4.203 4.340 -0.009 0.000 0.211 88 L C 2.245 178.914 176.870 -0.335 0.000 1.106 88 L CA 0.220 54.832 54.840 -0.380 0.000 0.793 88 L CB -0.460 41.232 42.059 -0.611 0.000 0.927 88 L HN 0.176 nan 8.230 nan 0.000 0.446 89 I N 0.031 120.385 120.570 -0.359 0.000 2.202 89 I HA -0.228 3.937 4.170 -0.009 0.000 0.242 89 I C 2.866 178.709 176.117 -0.457 0.000 1.091 89 I CA 1.796 62.786 61.300 -0.516 0.000 1.368 89 I CB -1.363 36.373 38.000 -0.441 0.000 1.058 89 I HN 0.335 nan 8.210 nan 0.000 0.410 90 S N 1.826 117.359 115.700 -0.278 0.000 2.368 90 S HA -0.141 4.323 4.470 -0.009 0.000 0.225 90 S C 2.290 176.812 174.600 -0.129 0.000 1.030 90 S CA 1.153 59.239 58.200 -0.191 0.000 0.999 90 S CB -0.789 62.325 63.200 -0.142 0.000 0.844 90 S HN 0.394 nan 8.310 nan 0.000 0.459 91 A N 2.115 124.865 122.820 -0.117 0.000 1.908 91 A HA 0.036 4.351 4.320 -0.009 0.000 0.218 91 A C 2.415 180.013 177.584 0.023 0.000 1.181 91 A CA 1.794 53.820 52.037 -0.019 0.000 0.627 91 A CB -0.795 18.199 19.000 -0.011 0.000 0.818 91 A HN 0.602 nan 8.150 nan 0.000 0.445 92 M N -0.754 118.791 119.600 -0.092 0.000 2.175 92 M HA -0.100 4.375 4.480 -0.009 0.000 0.264 92 M C 2.530 178.835 176.300 0.008 0.000 1.063 92 M CA 1.301 56.577 55.300 -0.040 0.000 1.119 92 M CB -0.412 32.128 32.600 -0.100 0.000 1.377 92 M HN 0.479 nan 8.290 nan 0.000 0.415 93 A N -0.432 122.269 122.820 -0.197 0.000 1.933 93 A HA -0.217 4.097 4.320 -0.009 0.000 0.218 93 A C 1.997 179.614 177.584 0.055 0.000 1.175 93 A CA 1.342 53.378 52.037 -0.003 0.000 0.628 93 A CB -1.031 17.907 19.000 -0.104 0.000 0.814 93 A HN 0.585 nan 8.150 nan 0.000 0.444 94 Y N 1.057 121.320 120.300 -0.062 0.000 2.224 94 Y HA -0.153 4.391 4.550 -0.009 0.000 0.289 94 Y C 2.067 177.953 175.900 -0.024 0.000 1.146 94 Y CA 2.011 60.084 58.100 -0.044 0.000 1.182 94 Y CB -0.127 38.302 38.460 -0.050 0.000 0.983 94 Y HN 0.221 nan 8.280 nan 0.000 0.524 95 V N -1.217 118.649 119.914 -0.080 0.000 3.633 95 V HA 0.261 4.375 4.120 -0.009 0.000 0.283 95 V C 0.275 176.308 176.094 -0.102 0.000 1.305 95 V CA 0.609 62.819 62.300 -0.150 0.000 1.153 95 V CB -1.384 30.431 31.823 -0.015 0.000 0.950 95 V HN 0.418 nan 8.190 nan 0.000 0.432 96 T N -3.444 111.068 114.554 -0.069 0.000 2.906 96 T HA 0.486 4.831 4.350 -0.009 0.000 0.295 96 T C 0.223 174.839 174.700 -0.141 0.000 1.061 96 T CA -0.304 61.756 62.100 -0.067 0.000 1.000 96 T CB 2.766 71.644 68.868 0.017 0.000 1.103 96 T HN 0.117 nan 8.240 nan 0.000 0.486 97 K N -0.813 119.443 120.400 -0.241 0.000 2.287 97 K HA 0.129 4.444 4.320 -0.009 0.000 0.199 97 K C 1.058 177.290 176.600 -0.614 0.000 1.061 97 K CA 0.142 56.171 56.287 -0.431 0.000 0.976 97 K CB 0.245 32.421 32.500 -0.540 0.000 0.898 97 K HN 0.730 nan 8.250 nan 0.000 0.492 98 H N -0.857 117.977 119.070 -0.393 0.000 3.067 98 H HA 0.087 4.638 4.556 -0.009 0.000 0.241 98 H C -0.157 174.839 175.328 -0.553 0.000 0.961 98 H CA -0.369 55.324 56.048 -0.591 0.000 1.123 98 H CB 0.180 29.125 29.762 -1.361 0.000 1.448 98 H HN 0.041 nan 8.280 nan 0.000 0.457 99 L N 2.705 123.693 121.223 -0.391 0.000 2.601 99 L HA 0.182 4.517 4.340 -0.009 0.000 0.277 99 L C 0.471 176.969 176.870 -0.619 0.000 1.219 99 L CA 0.109 54.724 54.840 -0.376 0.000 0.915 99 L CB -0.011 41.860 42.059 -0.313 0.000 1.160 99 L HN 0.169 nan 8.230 nan 0.000 0.494 100 A N 4.886 127.272 122.820 -0.724 0.000 2.248 100 A HA 0.794 5.109 4.320 -0.009 0.000 0.316 100 A C -1.082 175.793 177.584 -1.182 0.000 1.101 100 A CA -0.415 51.102 52.037 -0.867 0.000 0.875 100 A CB 0.547 18.810 19.000 -1.229 0.000 1.207 100 A HN 0.605 nan 8.150 nan 0.000 0.504 101 F N -0.613 119.152 119.950 -0.307 0.000 2.562 101 F HA 0.578 5.100 4.527 -0.009 0.000 0.319 101 F C 0.349 176.022 175.800 -0.212 0.000 1.154 101 F CA -0.268 57.609 58.000 -0.204 0.000 0.931 101 F CB 2.064 40.981 39.000 -0.138 0.000 1.198 101 F HN 0.662 nan 8.300 nan 0.000 0.444 102 A N 2.973 125.692 122.820 -0.169 0.000 2.288 102 A HA 0.816 5.130 4.320 -0.009 0.000 0.320 102 A C -0.859 176.524 177.584 -0.335 0.000 1.217 102 A CA -0.739 51.093 52.037 -0.342 0.000 0.840 102 A CB 0.839 19.320 19.000 -0.864 0.000 1.179 102 A HN 0.816 nan 8.150 nan 0.000 0.504 103 V N 0.974 120.805 119.914 -0.138 0.000 2.448 103 V HA 0.675 4.790 4.120 -0.009 0.000 0.295 103 V C 0.053 176.213 176.094 0.110 0.000 1.025 103 V CA -0.427 61.853 62.300 -0.032 0.000 0.859 103 V CB 0.929 32.762 31.823 0.016 0.000 0.988 103 V HN 0.697 nan 8.190 nan 0.000 0.431 104 T N 6.455 121.068 114.554 0.098 0.000 2.851 104 T HA 0.565 4.909 4.350 -0.009 0.000 0.298 104 T C -0.789 174.120 174.700 0.349 0.000 0.977 104 T CA 0.481 62.730 62.100 0.248 0.000 1.126 104 T CB 0.163 69.180 68.868 0.248 0.000 0.916 104 T HN 0.857 nan 8.240 nan 0.000 0.529 105 F N 2.298 122.416 119.950 0.281 0.000 2.623 105 F HA 0.456 4.977 4.527 -0.009 0.000 0.323 105 F C -0.343 175.542 175.800 0.142 0.000 1.158 105 F CA -0.780 57.296 58.000 0.127 0.000 1.030 105 F CB 1.431 40.361 39.000 -0.115 0.000 1.280 105 F HN 0.478 nan 8.300 nan 0.000 0.474 106 S N 2.536 117.694 115.700 -0.903 0.000 2.545 106 S HA 0.247 4.711 4.470 -0.009 0.000 0.275 106 S C 1.161 175.094 174.600 -1.112 0.000 1.299 106 S CA 0.218 57.941 58.200 -0.795 0.000 1.048 106 S CB 0.992 63.834 63.200 -0.597 0.000 0.938 106 S HN 0.843 nan 8.310 nan 0.000 0.496 107 T N 1.661 115.710 114.554 -0.842 0.000 3.160 107 T HA 0.005 4.350 4.350 -0.009 0.000 0.257 107 T C 1.382 175.672 174.700 -0.682 0.000 1.147 107 T CA 0.921 62.402 62.100 -1.032 0.000 1.064 107 T CB -0.369 68.015 68.868 -0.807 0.000 0.949 107 T HN 0.578 nan 8.240 nan 0.000 0.526 108 T N 0.444 114.513 114.554 -0.810 0.000 3.035 108 T HA 0.172 4.516 4.350 -0.009 0.000 0.259 108 T C 0.829 174.985 174.700 -0.906 0.000 1.078 108 T CA 0.613 62.153 62.100 -0.934 0.000 1.132 108 T CB -0.148 67.958 68.868 -1.270 0.000 0.900 108 T HN 0.534 nan 8.240 nan 0.000 0.480 109 Y N 1.064 121.108 120.300 -0.427 0.000 2.576 109 Y HA 0.416 4.960 4.550 -0.009 0.000 0.282 109 Y C 0.993 176.750 175.900 -0.238 0.000 1.139 109 Y CA -0.562 57.225 58.100 -0.521 0.000 1.265 109 Y CB 0.226 37.877 38.460 -1.349 0.000 1.376 109 Y HN 0.098 nan 8.280 nan 0.000 0.511 110 E N 0.026 120.227 120.200 0.000 0.000 2.214 110 E HA 0.203 4.547 4.350 -0.009 0.000 0.274 110 E C -1.286 175.540 176.600 0.376 0.000 0.977 110 E CA -0.819 55.726 56.400 0.241 0.000 0.827 110 E CB 1.286 31.184 29.700 0.330 0.000 1.130 110 E HN 0.172 nan 8.360 nan 0.000 0.394 111 H N 3.548 122.754 119.070 0.226 0.000 2.848 111 H HA 0.007 4.558 4.556 -0.009 0.000 0.341 111 H C -1.402 173.871 175.328 -0.093 0.000 1.060 111 H CA -1.174 54.921 56.048 0.080 0.000 1.444 111 H CB 0.931 30.741 29.762 0.080 0.000 1.446 111 H HN 0.336 nan 8.280 nan 0.000 0.583 112 P HA -0.224 nan 4.420 nan 0.000 0.221 112 P C 0.990 178.108 177.300 -0.304 0.000 1.145 112 P CA 1.256 63.784 63.100 -0.953 0.000 0.795 112 P CB 0.016 30.628 31.700 -1.814 0.000 0.775 113 Y N 1.463 121.742 120.300 -0.034 0.000 2.242 113 Y HA -0.008 4.537 4.550 -0.009 0.000 0.291 113 Y C 2.630 178.535 175.900 0.008 0.000 1.137 113 Y CA 1.991 60.095 58.100 0.007 0.000 1.181 113 Y CB -0.931 37.582 38.460 0.088 0.000 0.989 113 Y HN -0.081 nan 8.280 nan 0.000 0.527 114 G N -1.551 107.344 108.800 0.158 0.000 2.394 114 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.215 114 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.215 114 G C 1.702 176.580 174.900 -0.037 0.000 1.165 114 G CA 0.838 45.970 45.100 0.053 0.000 0.784 114 G HN 0.537 nan 8.290 nan 0.000 0.535 115 H N 0.950 119.929 119.070 -0.151 0.000 2.352 115 H HA -0.046 4.505 4.556 -0.009 0.000 0.299 115 H C 2.766 177.960 175.328 -0.224 0.000 1.097 115 H CA 1.285 57.135 56.048 -0.331 0.000 1.311 115 H CB 0.070 29.601 29.762 -0.384 0.000 1.377 115 H HN 0.321 nan 8.280 nan 0.000 0.504 116 A N 1.303 123.962 122.820 -0.269 0.000 1.902 116 A HA -0.185 4.129 4.320 -0.009 0.000 0.217 116 A C 2.524 180.197 177.584 0.149 0.000 1.181 116 A CA 1.517 53.427 52.037 -0.211 0.000 0.623 116 A CB -0.653 17.964 19.000 -0.638 0.000 0.818 116 A HN 0.446 nan 8.150 nan 0.000 0.443 117 R N -0.516 119.988 120.500 0.007 0.000 2.081 117 R HA -0.107 4.228 4.340 -0.009 0.000 0.235 117 R C 2.408 178.652 176.300 -0.094 0.000 1.131 117 R CA 1.452 57.524 56.100 -0.047 0.000 0.960 117 R CB -0.255 29.933 30.300 -0.185 0.000 0.856 117 R HN 0.515 nan 8.270 nan 0.000 0.436 118 R N -0.379 120.019 120.500 -0.171 0.000 2.083 118 R HA -0.117 4.217 4.340 -0.009 0.000 0.237 118 R C 2.333 178.484 176.300 -0.248 0.000 1.137 118 R CA 1.777 57.746 56.100 -0.218 0.000 0.951 118 R CB -0.215 29.919 30.300 -0.275 0.000 0.851 118 R HN 0.255 nan 8.270 nan 0.000 0.434 119 M N 0.054 119.456 119.600 -0.330 0.000 2.132 119 M HA -0.060 4.414 4.480 -0.009 0.000 0.263 119 M C 2.240 178.379 176.300 -0.269 0.000 1.065 119 M CA 1.477 56.572 55.300 -0.342 0.000 1.122 119 M CB -0.828 31.514 32.600 -0.430 0.000 1.365 119 M HN 0.011 nan 8.290 nan 0.000 0.411 120 S N 0.354 115.988 115.700 -0.110 0.000 2.382 120 S HA -0.120 4.345 4.470 -0.009 0.000 0.228 120 S C 1.992 176.529 174.600 -0.105 0.000 1.027 120 S CA 1.779 59.908 58.200 -0.119 0.000 0.991 120 S CB -0.349 62.939 63.200 0.147 0.000 0.823 120 S HN 0.511 nan 8.310 nan 0.000 0.469 121 T N 2.854 117.372 114.554 -0.060 0.000 2.708 121 T HA 0.021 4.365 4.350 -0.009 0.000 0.266 121 T C 1.757 176.423 174.700 -0.056 0.000 1.037 121 T CA 1.053 63.137 62.100 -0.028 0.000 1.146 121 T CB -0.429 68.392 68.868 -0.078 0.000 0.865 121 T HN 0.270 nan 8.240 nan 0.000 0.435 122 L N 0.757 121.908 121.223 -0.121 0.000 2.093 122 L HA -0.081 4.253 4.340 -0.009 0.000 0.208 122 L C 2.525 179.325 176.870 -0.116 0.000 1.085 122 L CA 1.197 55.963 54.840 -0.124 0.000 0.755 122 L CB -0.561 41.408 42.059 -0.151 0.000 0.904 122 L HN 0.208 nan 8.230 nan 0.000 0.435 123 D N -0.812 119.480 120.400 -0.180 0.000 2.117 123 D HA -0.212 4.423 4.640 -0.009 0.000 0.197 123 D C 2.181 178.360 176.300 -0.202 0.000 0.987 123 D CA 1.258 55.129 54.000 -0.216 0.000 0.829 123 D CB 0.117 40.714 40.800 -0.340 0.000 0.961 123 D HN 0.279 nan 8.370 nan 0.000 0.460 124 H N -0.148 118.860 119.070 -0.104 0.000 2.270 124 H HA -0.037 4.513 4.556 -0.009 0.000 0.299 124 H C 2.410 177.695 175.328 -0.072 0.000 1.077 124 H CA 0.990 56.986 56.048 -0.087 0.000 1.294 124 H CB -0.565 29.138 29.762 -0.098 0.000 1.371 124 H HN 0.222 nan 8.280 nan 0.000 0.491 125 L N 0.573 121.828 121.223 0.053 0.000 2.046 125 L HA -0.144 4.190 4.340 -0.009 0.000 0.208 125 L C 2.549 179.415 176.870 -0.005 0.000 1.077 125 L CA 1.844 56.685 54.840 0.003 0.000 0.747 125 L CB -0.603 41.432 42.059 -0.039 0.000 0.896 125 L HN 0.390 nan 8.230 nan 0.000 0.432 126 T N -4.554 109.990 114.554 -0.015 0.000 3.148 126 T HA -0.011 4.333 4.350 -0.009 0.000 0.253 126 T C 0.825 175.531 174.700 0.010 0.000 1.134 126 T CA -0.244 61.862 62.100 0.010 0.000 1.051 126 T CB 0.030 68.925 68.868 0.045 0.000 0.959 126 T HN 0.099 nan 8.240 nan 0.000 0.525 127 K N 0.908 121.306 120.400 -0.004 0.000 3.150 127 K HA -0.150 4.165 4.320 -0.009 0.000 0.267 127 K C 0.896 177.489 176.600 -0.012 0.000 1.028 127 K CA 0.781 57.060 56.287 -0.013 0.000 0.753 127 K CB -2.284 30.206 32.500 -0.016 0.000 1.288 127 K HN 1.223 nan 8.250 nan 0.000 0.473 128 G N 0.081 108.868 108.800 -0.021 0.000 2.203 128 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.231 128 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.231 128 G C 0.247 175.193 174.900 0.076 0.000 1.058 128 G CA 0.286 45.389 45.100 0.004 0.000 0.781 128 G HN 0.407 nan 8.290 nan 0.000 0.496 129 R N -1.076 119.469 120.500 0.076 0.000 2.659 129 R HA 0.401 4.735 4.340 -0.009 0.000 0.418 129 R C 0.010 176.375 176.300 0.109 0.000 1.076 129 R CA -0.437 55.721 56.100 0.096 0.000 1.093 129 R CB 0.664 31.003 30.300 0.064 0.000 1.400 129 R HN 0.355 nan 8.270 nan 0.000 0.583 130 I N 0.562 121.201 120.570 0.114 0.000 2.460 130 I HA 0.570 4.735 4.170 -0.009 0.000 0.298 130 I C -0.902 175.322 176.117 0.179 0.000 0.989 130 I CA -0.770 60.591 61.300 0.102 0.000 1.173 130 I CB 1.721 39.718 38.000 -0.004 0.000 1.338 130 I HN 0.100 nan 8.210 nan 0.000 0.456 131 A N 5.664 128.598 122.820 0.190 0.000 2.498 131 A HA 0.693 5.008 4.320 -0.009 0.000 0.298 131 A C -2.230 175.524 177.584 0.284 0.000 1.075 131 A CA -0.482 51.734 52.037 0.298 0.000 0.714 131 A CB 1.018 20.285 19.000 0.446 0.000 1.299 131 A HN 0.708 nan 8.150 nan 0.000 0.407 132 W N 2.484 123.873 121.300 0.148 0.000 2.475 132 W HA 0.547 5.201 4.660 -0.009 0.000 0.320 132 W C -0.915 175.732 176.519 0.212 0.000 1.022 132 W CA -1.475 55.965 57.345 0.159 0.000 1.240 132 W CB 1.198 30.808 29.460 0.251 0.000 1.328 132 W HN 0.658 nan 8.180 nan 0.000 0.439 133 N N 4.854 123.716 118.700 0.270 0.000 2.415 133 N HA 0.228 4.962 4.740 -0.009 0.000 0.250 133 N C -1.181 174.330 175.510 0.001 0.000 1.127 133 N CA -0.033 53.101 53.050 0.141 0.000 0.945 133 N CB 0.731 39.265 38.487 0.078 0.000 1.196 133 N HN 0.144 nan 8.380 nan 0.000 0.499 134 V N 3.993 123.713 119.914 -0.325 0.000 2.470 134 V HA 0.255 4.370 4.120 -0.009 0.000 0.276 134 V C 0.361 176.361 176.094 -0.156 0.000 1.040 134 V CA -0.296 61.706 62.300 -0.497 0.000 1.008 134 V CB 0.756 32.231 31.823 -0.580 0.000 0.990 134 V HN 0.354 nan 8.190 nan 0.000 0.477 135 V N 4.124 123.930 119.914 -0.179 0.000 3.040 135 V HA 0.448 4.562 4.120 -0.009 0.000 0.312 135 V C 0.850 176.692 176.094 -0.420 0.000 1.115 135 V CA 0.177 62.368 62.300 -0.182 0.000 0.998 135 V CB 2.735 34.544 31.823 -0.023 0.000 1.042 135 V HN 0.955 nan 8.190 nan 0.000 0.433 136 T N -1.721 112.525 114.554 -0.513 0.000 3.015 136 T HA 0.242 4.586 4.350 -0.009 0.000 0.250 136 T C 0.351 174.772 174.700 -0.466 0.000 1.057 136 T CA 0.508 62.219 62.100 -0.649 0.000 1.066 136 T CB 0.175 68.460 68.868 -0.972 0.000 0.959 136 T HN 0.937 nan 8.240 nan 0.000 0.488 137 S N 1.798 117.316 115.700 -0.303 0.000 3.161 137 S HA -0.102 4.363 4.470 -0.009 0.000 0.856 137 S C 0.008 174.475 174.600 -0.221 0.000 1.047 137 S CA 0.144 58.156 58.200 -0.312 0.000 1.225 137 S CB -0.968 62.109 63.200 -0.205 0.000 0.864 137 S HN 0.987 nan 8.310 nan 0.000 0.251 138 H N -0.369 118.675 119.070 -0.042 0.000 3.124 138 H HA 0.393 4.944 4.556 -0.009 0.000 0.250 138 H C -0.569 174.732 175.328 -0.045 0.000 1.184 138 H CA -0.378 55.653 56.048 -0.029 0.000 1.013 138 H CB -0.114 29.649 29.762 0.003 0.000 1.891 138 H HN 0.381 nan 8.280 nan 0.000 0.687 139 L N 4.038 125.186 121.223 -0.125 0.000 2.277 139 L HA 0.287 4.622 4.340 -0.009 0.000 0.284 139 L C -1.380 175.459 176.870 -0.051 0.000 1.028 139 L CA -1.919 52.854 54.840 -0.112 0.000 0.835 139 L CB 1.929 43.829 42.059 -0.264 0.000 1.215 139 L HN -0.094 nan 8.230 nan 0.000 0.425 140 P HA -0.189 nan 4.420 nan 0.000 0.219 140 P C 1.428 178.722 177.300 -0.011 0.000 1.146 140 P CA 1.167 64.269 63.100 0.003 0.000 0.808 140 P CB 0.262 31.964 31.700 0.004 0.000 0.779 141 S N -0.135 115.541 115.700 -0.041 0.000 2.423 141 S HA -0.043 4.422 4.470 -0.009 0.000 0.231 141 S C 2.164 176.717 174.600 -0.078 0.000 1.014 141 S CA 0.923 59.091 58.200 -0.052 0.000 0.965 141 S CB -1.121 62.045 63.200 -0.056 0.000 0.785 141 S HN 0.146 nan 8.310 nan 0.000 0.495 142 A N 2.296 125.049 122.820 -0.111 0.000 1.877 142 A HA -0.106 4.209 4.320 -0.009 0.000 0.216 142 A C 1.807 179.265 177.584 -0.209 0.000 1.186 142 A CA 1.815 53.708 52.037 -0.241 0.000 0.620 142 A CB -1.133 17.598 19.000 -0.450 0.000 0.822 142 A HN 0.592 nan 8.150 nan 0.000 0.443 143 D N -0.416 119.986 120.400 0.004 0.000 2.144 143 D HA -0.105 4.530 4.640 -0.009 0.000 0.199 143 D C 1.966 178.325 176.300 0.100 0.000 0.984 143 D CA 1.426 55.534 54.000 0.180 0.000 0.834 143 D CB -0.079 40.838 40.800 0.196 0.000 0.955 143 D HN 0.496 nan 8.370 nan 0.000 0.465 144 K N 0.174 120.592 120.400 0.031 0.000 2.025 144 K HA -0.026 4.289 4.320 -0.009 0.000 0.207 144 K C 1.565 178.150 176.600 -0.025 0.000 1.049 144 K CA 0.833 57.123 56.287 0.006 0.000 0.933 144 K CB 0.014 32.505 32.500 -0.015 0.000 0.714 144 K HN 0.064 nan 8.250 nan 0.000 0.438 145 N N 0.064 118.716 118.700 -0.080 0.000 2.457 145 N HA -0.043 4.692 4.740 -0.009 0.000 0.180 145 N C 0.920 176.233 175.510 -0.329 0.000 1.050 145 N CA 0.896 53.825 53.050 -0.201 0.000 0.906 145 N CB 0.110 38.434 38.487 -0.271 0.000 0.968 145 N HN 0.100 nan 8.380 nan 0.000 0.445 146 F N 0.144 120.009 119.950 -0.141 0.000 2.732 146 F HA 0.268 4.789 4.527 -0.009 0.000 0.303 146 F C 1.571 177.378 175.800 0.011 0.000 1.110 146 F CA -0.199 57.762 58.000 -0.064 0.000 1.355 146 F CB -0.067 38.893 39.000 -0.066 0.000 1.081 146 F HN -0.048 nan 8.300 nan 0.000 0.565 147 G N 1.581 110.445 108.800 0.107 0.000 2.305 147 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.287 147 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.287 147 G C 0.282 175.250 174.900 0.113 0.000 1.036 147 G CA -0.269 44.879 45.100 0.081 0.000 0.887 147 G HN 0.178 nan 8.290 nan 0.000 0.505 148 I N 0.679 121.340 120.570 0.152 0.000 2.741 148 I HA -0.002 4.162 4.170 -0.009 0.000 0.288 148 I C 1.875 178.044 176.117 0.087 0.000 1.192 148 I CA 0.622 62.003 61.300 0.136 0.000 1.426 148 I CB 0.488 38.584 38.000 0.160 0.000 1.367 148 I HN 0.395 nan 8.210 nan 0.000 0.563 149 K N 6.749 127.191 120.400 0.071 0.000 2.021 149 K HA -0.062 4.253 4.320 -0.009 0.000 0.205 149 K C 0.782 177.408 176.600 0.044 0.000 1.047 149 K CA 0.768 57.086 56.287 0.051 0.000 0.943 149 K CB 0.180 32.706 32.500 0.044 0.000 0.725 149 K HN 0.425 nan 8.250 nan 0.000 0.439 150 K N 1.507 121.934 120.400 0.044 0.000 2.292 150 K HA 0.234 4.548 4.320 -0.009 0.000 0.270 150 K C -1.068 175.554 176.600 0.036 0.000 1.062 150 K CA -0.529 55.781 56.287 0.038 0.000 0.916 150 K CB 0.554 33.076 32.500 0.038 0.000 1.166 150 K HN -0.040 nan 8.250 nan 0.000 0.458 151 I N 5.511 126.102 120.570 0.034 0.000 2.452 151 I HA 0.066 4.231 4.170 -0.009 0.000 0.287 151 I C 0.309 176.434 176.117 0.013 0.000 1.079 151 I CA -0.048 61.269 61.300 0.027 0.000 1.387 151 I CB 0.640 38.661 38.000 0.035 0.000 1.404 151 I HN 0.395 nan 8.210 nan 0.000 0.522 152 L N 6.466 127.679 121.223 -0.016 0.000 2.380 152 L HA 0.244 4.579 4.340 -0.009 0.000 0.273 152 L C 0.766 177.627 176.870 -0.016 0.000 1.138 152 L CA -0.575 54.249 54.840 -0.027 0.000 0.832 152 L CB 0.244 42.244 42.059 -0.098 0.000 1.124 152 L HN 0.539 nan 8.230 nan 0.000 0.454 153 E N 0.905 121.115 120.200 0.017 0.000 2.392 153 E HA -0.063 4.282 4.350 -0.009 0.000 0.259 153 E C 0.652 177.289 176.600 0.061 0.000 1.108 153 E CA -0.041 56.390 56.400 0.052 0.000 0.916 153 E CB 0.865 30.608 29.700 0.072 0.000 0.989 153 E HN 0.536 nan 8.360 nan 0.000 0.432 154 H N 2.384 121.463 119.070 0.015 0.000 2.272 154 H HA -0.232 4.318 4.556 -0.009 0.000 0.289 154 H C 1.043 176.427 175.328 0.094 0.000 1.100 154 H CA 2.790 58.861 56.048 0.038 0.000 1.209 154 H CB 0.296 30.098 29.762 0.066 0.000 1.348 154 H HN 0.445 nan 8.280 nan 0.000 0.481 155 D N -0.554 119.995 120.400 0.250 0.000 2.149 155 D HA -0.114 4.521 4.640 -0.009 0.000 0.201 155 D C 2.187 178.566 176.300 0.132 0.000 0.972 155 D CA 1.262 55.403 54.000 0.236 0.000 0.835 155 D CB -0.309 40.634 40.800 0.239 0.000 0.966 155 D HN 0.628 nan 8.370 nan 0.000 0.476 156 E N 0.527 120.776 120.200 0.081 0.000 2.153 156 E HA -0.171 4.174 4.350 -0.009 0.000 0.194 156 E C 1.912 178.468 176.600 -0.073 0.000 0.988 156 E CA 0.639 57.071 56.400 0.054 0.000 0.811 156 E CB 0.164 29.904 29.700 0.066 0.000 0.746 156 E HN 0.144 nan 8.360 nan 0.000 0.466 157 R N -0.803 119.588 120.500 -0.181 0.000 2.105 157 R HA -0.175 4.159 4.340 -0.009 0.000 0.239 157 R C 2.037 178.063 176.300 -0.456 0.000 1.135 157 R CA 1.721 57.591 56.100 -0.383 0.000 0.967 157 R CB -0.307 29.698 30.300 -0.490 0.000 0.861 157 R HN 0.352 nan 8.270 nan 0.000 0.442 158 Y N 0.665 120.795 120.300 -0.283 0.000 2.314 158 Y HA -0.155 4.390 4.550 -0.009 0.000 0.293 158 Y C 2.016 177.876 175.900 -0.067 0.000 1.129 158 Y CA 0.947 58.881 58.100 -0.277 0.000 1.201 158 Y CB 0.083 38.422 38.460 -0.202 0.000 0.999 158 Y HN 0.048 nan 8.280 nan 0.000 0.541 159 D N 0.030 120.515 120.400 0.142 0.000 2.117 159 D HA -0.169 4.466 4.640 -0.009 0.000 0.197 159 D C 2.141 178.517 176.300 0.127 0.000 0.987 159 D CA 1.013 55.133 54.000 0.200 0.000 0.829 159 D CB -0.509 40.433 40.800 0.237 0.000 0.961 159 D HN 0.265 nan 8.370 nan 0.000 0.460 160 L N 1.209 122.317 121.223 -0.192 0.000 2.017 160 L HA -0.100 4.235 4.340 -0.009 0.000 0.208 160 L C 2.158 178.980 176.870 -0.081 0.000 1.073 160 L CA 1.960 56.496 54.840 -0.507 0.000 0.745 160 L CB -0.865 40.672 42.059 -0.869 0.000 0.894 160 L HN -0.026 nan 8.230 nan 0.000 0.432 161 A N -0.717 122.018 122.820 -0.143 0.000 1.908 161 A HA -0.259 4.056 4.320 -0.009 0.000 0.218 161 A C 2.051 179.770 177.584 0.226 0.000 1.181 161 A CA 1.955 53.940 52.037 -0.086 0.000 0.627 161 A CB -0.975 17.717 19.000 -0.514 0.000 0.818 161 A HN 0.586 nan 8.150 nan 0.000 0.445 162 D N -0.750 119.877 120.400 0.380 0.000 2.106 162 D HA -0.193 4.441 4.640 -0.009 0.000 0.191 162 D C 1.909 178.391 176.300 0.303 0.000 0.997 162 D CA 1.743 55.998 54.000 0.425 0.000 0.834 162 D CB -0.289 40.773 40.800 0.436 0.000 0.956 162 D HN 0.729 nan 8.370 nan 0.000 0.448 163 E N -0.901 119.495 120.200 0.327 0.000 2.152 163 E HA -0.153 4.191 4.350 -0.009 0.000 0.192 163 E C 2.075 178.819 176.600 0.241 0.000 0.983 163 E CA 0.203 56.819 56.400 0.359 0.000 0.818 163 E CB -0.048 29.957 29.700 0.509 0.000 0.758 163 E HN 0.341 nan 8.360 nan 0.000 0.467 164 Y N 1.017 121.405 120.300 0.147 0.000 2.097 164 Y HA -0.260 4.285 4.550 -0.009 0.000 0.282 164 Y C 2.090 177.862 175.900 -0.214 0.000 1.152 164 Y CA 1.664 59.712 58.100 -0.086 0.000 1.136 164 Y CB -0.043 38.424 38.460 0.012 0.000 0.975 164 Y HN 0.035 nan 8.280 nan 0.000 0.498 165 L N 0.025 121.288 121.223 0.067 0.000 2.083 165 L HA -0.250 4.085 4.340 -0.009 0.000 0.209 165 L C 2.524 179.043 176.870 -0.587 0.000 1.083 165 L CA 1.732 56.355 54.840 -0.361 0.000 0.752 165 L CB -0.587 41.114 42.059 -0.597 0.000 0.899 165 L HN 0.367 nan 8.230 nan 0.000 0.433 166 E N -0.032 120.061 120.200 -0.178 0.000 2.049 166 E HA -0.241 4.104 4.350 -0.009 0.000 0.198 166 E C 2.183 178.609 176.600 -0.290 0.000 1.007 166 E CA 1.983 58.374 56.400 -0.015 0.000 0.809 166 E CB 0.075 29.886 29.700 0.185 0.000 0.749 166 E HN 0.271 nan 8.360 nan 0.000 0.450 167 V N 0.483 120.115 119.914 -0.471 0.000 2.295 167 V HA -0.346 3.768 4.120 -0.009 0.000 0.246 167 V C 2.590 178.316 176.094 -0.613 0.000 1.049 167 V CA 1.791 63.698 62.300 -0.655 0.000 1.024 167 V CB -0.557 30.729 31.823 -0.895 0.000 0.648 167 V HN 0.533 nan 8.190 nan 0.000 0.447 168 C N -0.975 117.907 119.300 -0.696 0.000 2.432 168 C HA -0.172 4.282 4.460 -0.009 0.000 0.277 168 C C 2.561 177.099 174.990 -0.752 0.000 1.249 168 C CA 0.849 59.213 59.018 -1.089 0.000 1.725 168 C CB -1.171 25.879 27.740 -1.151 0.000 2.028 168 C HN 0.605 nan 8.230 nan 0.000 0.477 169 Y N 1.199 121.372 120.300 -0.211 0.000 2.128 169 Y HA -0.268 4.277 4.550 -0.009 0.000 0.284 169 Y C 2.619 178.486 175.900 -0.056 0.000 1.154 169 Y CA 1.311 59.468 58.100 0.094 0.000 1.149 169 Y CB -0.373 38.269 38.460 0.305 0.000 0.976 169 Y HN 0.361 nan 8.280 nan 0.000 0.505 170 K N 0.417 120.693 120.400 -0.207 0.000 2.032 170 K HA -0.195 4.120 4.320 -0.009 0.000 0.209 170 K C 1.947 178.500 176.600 -0.078 0.000 1.048 170 K CA 1.607 57.752 56.287 -0.236 0.000 0.927 170 K CB -0.419 31.876 32.500 -0.342 0.000 0.712 170 K HN 0.269 nan 8.250 nan 0.000 0.441 171 L N -0.496 120.582 121.223 -0.243 0.000 1.989 171 L HA -0.222 4.113 4.340 -0.009 0.000 0.211 171 L C 2.461 179.202 176.870 -0.215 0.000 1.071 171 L CA 1.234 55.872 54.840 -0.337 0.000 0.749 171 L CB -0.521 41.067 42.059 -0.785 0.000 0.890 171 L HN 0.367 nan 8.230 nan 0.000 0.431 172 W N 0.041 121.220 121.300 -0.202 0.000 2.436 172 W HA -0.055 4.599 4.660 -0.009 0.000 0.284 172 W C 2.534 179.083 176.519 0.051 0.000 1.225 172 W CA 0.611 57.896 57.345 -0.101 0.000 1.271 172 W CB -0.342 29.099 29.460 -0.032 0.000 1.114 172 W HN 0.223 nan 8.180 nan 0.000 0.559 173 E N -1.907 118.496 120.200 0.338 0.000 2.330 173 E HA 0.105 4.449 4.350 -0.009 0.000 0.200 173 E C 2.207 178.970 176.600 0.272 0.000 0.922 173 E CA 0.924 57.495 56.400 0.285 0.000 0.935 173 E CB -0.174 29.704 29.700 0.296 0.000 0.917 173 E HN 0.220 nan 8.360 nan 0.000 0.491 174 G N 0.430 109.394 108.800 0.274 0.000 2.781 174 G HA2 -0.073 3.882 3.960 -0.009 0.000 0.208 174 G HA3 -0.073 3.882 3.960 -0.009 0.000 0.208 174 G C 1.534 176.619 174.900 0.309 0.000 1.099 174 G CA 0.504 45.766 45.100 0.270 0.000 0.776 174 G HN 0.216 nan 8.290 nan 0.000 0.532 175 S N -0.474 115.435 115.700 0.348 0.000 2.357 175 S HA 0.036 4.501 4.470 -0.009 0.000 0.221 175 S C 0.315 175.195 174.600 0.467 0.000 1.031 175 S CA 0.530 58.985 58.200 0.425 0.000 0.982 175 S CB -0.099 63.395 63.200 0.490 0.000 0.853 175 S HN 0.271 nan 8.310 nan 0.000 0.458 176 W N 2.635 124.056 121.300 0.203 0.000 2.478 176 W HA 0.537 5.192 4.660 -0.009 0.000 0.318 176 W C -0.086 176.535 176.519 0.170 0.000 1.062 176 W CA -1.306 56.127 57.345 0.147 0.000 1.210 176 W CB 0.465 30.007 29.460 0.136 0.000 1.325 176 W HN 0.171 nan 8.180 nan 0.000 0.496 177 E N 1.659 122.055 120.200 0.327 0.000 2.392 177 E HA -0.043 4.302 4.350 -0.009 0.000 0.259 177 E C 0.515 177.255 176.600 0.234 0.000 1.108 177 E CA -0.321 56.235 56.400 0.260 0.000 0.916 177 E CB 0.942 30.769 29.700 0.212 0.000 0.989 177 E HN 0.371 nan 8.360 nan 0.000 0.432 178 D N 1.391 121.901 120.400 0.184 0.000 2.192 178 D HA -0.206 4.429 4.640 -0.009 0.000 0.189 178 D C 0.385 176.768 176.300 0.138 0.000 1.007 178 D CA 1.734 55.827 54.000 0.154 0.000 0.859 178 D CB -0.174 40.701 40.800 0.126 0.000 0.936 178 D HN 0.400 nan 8.370 nan 0.000 0.447 179 N N -0.641 118.130 118.700 0.117 0.000 2.458 179 N HA 0.372 5.107 4.740 -0.009 0.000 0.274 179 N C 0.789 176.352 175.510 0.088 0.000 1.242 179 N CA 0.026 53.128 53.050 0.086 0.000 0.904 179 N CB 1.067 39.589 38.487 0.058 0.000 1.206 179 N HN 0.037 nan 8.380 nan 0.000 0.510 180 A N -0.040 122.866 122.820 0.143 0.000 1.902 180 A HA -0.046 4.269 4.320 -0.009 0.000 0.217 180 A C 0.957 178.604 177.584 0.105 0.000 1.181 180 A CA 0.900 53.011 52.037 0.124 0.000 0.623 180 A CB -0.103 19.028 19.000 0.218 0.000 0.818 180 A HN 0.159 nan 8.150 nan 0.000 0.443 181 V N 1.610 121.610 119.914 0.144 0.000 2.408 181 V HA 0.217 4.332 4.120 -0.009 0.000 0.267 181 V C 1.022 177.069 176.094 -0.078 0.000 1.047 181 V CA 0.543 62.870 62.300 0.044 0.000 0.937 181 V CB 0.731 32.603 31.823 0.082 0.000 0.999 181 V HN 0.552 nan 8.190 nan 0.000 0.472 182 I N 1.317 121.792 120.570 -0.160 0.000 4.312 182 I HA 0.379 4.543 4.170 -0.009 0.000 0.324 182 I C 0.974 176.956 176.117 -0.226 0.000 1.298 182 I CA -0.377 60.836 61.300 -0.144 0.000 1.231 182 I CB 0.108 38.062 38.000 -0.076 0.000 1.152 182 I HN 0.565 nan 8.210 nan 0.000 0.421 183 R N 2.410 122.655 120.500 -0.424 0.000 3.333 183 R HA -0.187 4.148 4.340 -0.009 0.000 0.256 183 R C -0.596 175.606 176.300 -0.163 0.000 1.010 183 R CA 0.812 56.638 56.100 -0.457 0.000 0.680 183 R CB -2.210 27.818 30.300 -0.453 0.000 1.102 183 R HN 0.522 nan 8.270 nan 0.000 0.440 184 D N 0.729 121.067 120.400 -0.102 0.000 2.468 184 D HA 0.173 4.807 4.640 -0.009 0.000 0.218 184 D C 1.066 177.362 176.300 -0.006 0.000 1.155 184 D CA -0.295 53.680 54.000 -0.043 0.000 0.924 184 D CB 0.346 41.125 40.800 -0.033 0.000 1.029 184 D HN 0.283 nan 8.370 nan 0.000 0.515 185 I N 2.248 122.819 120.570 0.002 0.000 2.252 185 I HA -0.182 3.983 4.170 -0.009 0.000 0.245 185 I C 2.294 178.420 176.117 0.014 0.000 1.102 185 I CA 0.704 62.015 61.300 0.019 0.000 1.385 185 I CB 0.023 38.035 38.000 0.020 0.000 1.064 185 I HN 0.456 nan 8.210 nan 0.000 0.414 186 E N 1.024 121.228 120.200 0.006 0.000 2.058 186 E HA -0.232 4.113 4.350 -0.009 0.000 0.194 186 E C 1.433 178.037 176.600 0.006 0.000 0.997 186 E CA 1.297 57.700 56.400 0.005 0.000 0.801 186 E CB 0.057 29.758 29.700 0.001 0.000 0.746 186 E HN 0.477 nan 8.360 nan 0.000 0.450 187 N N 0.974 119.677 118.700 0.005 0.000 2.336 187 N HA -0.077 4.658 4.740 -0.009 0.000 0.189 187 N C -0.116 175.402 175.510 0.013 0.000 1.113 187 N CA 0.236 53.290 53.050 0.006 0.000 0.858 187 N CB 0.096 38.584 38.487 0.002 0.000 0.970 187 N HN 0.152 nan 8.380 nan 0.000 0.471 188 N N 1.036 119.748 118.700 0.021 0.000 2.688 188 N HA -0.198 4.536 4.740 -0.009 0.000 0.258 188 N C -1.453 174.083 175.510 0.042 0.000 1.016 188 N CA 0.471 53.542 53.050 0.035 0.000 0.747 188 N CB -1.420 37.083 38.487 0.028 0.000 0.895 188 N HN 0.310 nan 8.380 nan 0.000 0.543 189 I N 1.385 121.980 120.570 0.042 0.000 2.468 189 I HA 0.130 4.295 4.170 -0.009 0.000 0.284 189 I C 0.561 176.715 176.117 0.061 0.000 1.038 189 I CA -0.878 60.450 61.300 0.046 0.000 1.083 189 I CB 1.163 39.170 38.000 0.012 0.000 1.223 189 I HN 0.106 nan 8.210 nan 0.000 0.443 190 Y N 5.016 125.320 120.300 0.007 0.000 2.176 190 Y HA 0.069 4.614 4.550 -0.009 0.000 0.291 190 Y C 0.868 176.789 175.900 0.035 0.000 1.122 190 Y CA 1.244 59.356 58.100 0.020 0.000 1.128 190 Y CB 0.628 39.102 38.460 0.024 0.000 1.005 190 Y HN 0.388 nan 8.280 nan 0.000 0.509 191 T N 1.168 115.829 114.554 0.179 0.000 2.824 191 T HA 0.111 4.456 4.350 -0.009 0.000 0.282 191 T C -1.540 173.159 174.700 -0.003 0.000 0.993 191 T CA -0.799 61.356 62.100 0.091 0.000 0.967 191 T CB 1.306 70.272 68.868 0.163 0.000 0.960 191 T HN 0.025 nan 8.240 nan 0.000 0.441 192 D N 4.264 124.641 120.400 -0.038 0.000 2.363 192 D HA 0.103 4.738 4.640 -0.009 0.000 0.263 192 D C -1.219 175.004 176.300 -0.128 0.000 1.258 192 D CA -1.942 52.021 54.000 -0.061 0.000 0.907 192 D CB 1.338 42.112 40.800 -0.043 0.000 1.107 192 D HN 0.132 nan 8.370 nan 0.000 0.495 193 P HA -0.098 nan 4.420 nan 0.000 0.226 193 P C 1.080 178.259 177.300 -0.201 0.000 1.153 193 P CA 0.569 63.562 63.100 -0.179 0.000 0.777 193 P CB 0.028 31.659 31.700 -0.115 0.000 0.794 194 S N -0.641 114.979 115.700 -0.134 0.000 2.561 194 S HA 0.028 4.493 4.470 -0.009 0.000 0.225 194 S C 1.408 175.914 174.600 -0.157 0.000 0.977 194 S CA 0.423 58.567 58.200 -0.092 0.000 0.926 194 S CB -0.674 62.516 63.200 -0.016 0.000 0.769 194 S HN 0.179 nan 8.310 nan 0.000 0.533 195 K N 0.794 121.032 120.400 -0.269 0.000 2.414 195 K HA 0.345 4.660 4.320 -0.009 0.000 0.204 195 K C -0.904 175.330 176.600 -0.609 0.000 1.026 195 K CA -0.068 56.049 56.287 -0.284 0.000 1.108 195 K CB 1.251 33.711 32.500 -0.067 0.000 0.855 195 K HN 0.208 nan 8.250 nan 0.000 0.517 196 V N 2.646 122.056 119.914 -0.839 0.000 2.409 196 V HA 0.260 4.375 4.120 -0.009 0.000 0.291 196 V C -0.582 175.041 176.094 -0.786 0.000 1.020 196 V CA -0.827 60.914 62.300 -0.932 0.000 0.848 196 V CB 1.337 32.513 31.823 -1.077 0.000 0.990 196 V HN 0.246 nan 8.190 nan 0.000 0.430 197 H N 2.453 121.440 119.070 -0.138 0.000 2.600 197 H HA 0.458 5.009 4.556 -0.009 0.000 0.357 197 H C -0.343 175.009 175.328 0.040 0.000 1.106 197 H CA -0.721 55.315 56.048 -0.020 0.000 1.193 197 H CB 1.995 31.774 29.762 0.030 0.000 1.594 197 H HN 0.641 nan 8.280 nan 0.000 0.526 198 E N 1.765 122.060 120.200 0.158 0.000 2.437 198 E HA 0.001 4.346 4.350 -0.009 0.000 0.263 198 E C 1.291 177.983 176.600 0.153 0.000 1.030 198 E CA 0.047 56.529 56.400 0.137 0.000 0.934 198 E CB 0.997 30.754 29.700 0.095 0.000 0.943 198 E HN 0.622 nan 8.360 nan 0.000 0.444 199 I N -0.838 119.815 120.570 0.139 0.000 3.462 199 I HA 0.110 4.275 4.170 -0.009 0.000 0.290 199 I C -0.249 175.931 176.117 0.104 0.000 1.236 199 I CA -0.255 61.116 61.300 0.118 0.000 1.418 199 I CB -0.141 37.913 38.000 0.090 0.000 1.102 199 I HN 0.463 nan 8.210 nan 0.000 0.441 200 N N 1.911 120.670 118.700 0.099 0.000 2.705 200 N HA -0.299 4.436 4.740 -0.009 0.000 0.255 200 N C 0.004 175.562 175.510 0.081 0.000 1.008 200 N CA 0.686 53.783 53.050 0.078 0.000 0.742 200 N CB -1.711 36.810 38.487 0.056 0.000 0.906 200 N HN 0.744 nan 8.380 nan 0.000 0.541 201 H N -0.021 119.064 119.070 0.026 0.000 2.610 201 H HA 0.569 5.120 4.556 -0.009 0.000 0.336 201 H C -0.560 174.799 175.328 0.050 0.000 1.087 201 H CA 0.078 56.143 56.048 0.028 0.000 1.405 201 H CB 1.058 30.819 29.762 -0.000 0.000 1.460 201 H HN 0.103 nan 8.280 nan 0.000 0.538 202 S N 3.229 118.574 115.700 -0.592 0.000 2.720 202 S HA 0.597 5.062 4.470 -0.009 0.000 0.278 202 S C -0.665 173.686 174.600 -0.414 0.000 1.172 202 S CA -0.001 58.018 58.200 -0.302 0.000 1.019 202 S CB 0.633 63.755 63.200 -0.132 0.000 1.049 202 S HN 1.096 nan 8.310 nan 0.000 0.483 203 G N 2.334 111.019 108.800 -0.193 0.000 2.870 203 G HA2 0.378 4.332 3.960 -0.009 0.000 0.299 203 G HA3 0.378 4.332 3.960 -0.009 0.000 0.299 203 G C 0.132 175.005 174.900 -0.044 0.000 1.324 203 G CA -0.520 44.539 45.100 -0.069 0.000 0.808 203 G HN 0.591 nan 8.290 nan 0.000 0.535 204 K N -1.339 118.996 120.400 -0.107 0.000 2.057 204 K HA -0.044 4.271 4.320 -0.009 0.000 0.207 204 K C 1.621 177.937 176.600 -0.472 0.000 1.049 204 K CA 1.822 57.911 56.287 -0.330 0.000 0.931 204 K CB -0.242 31.952 32.500 -0.510 0.000 0.714 204 K HN 0.497 nan 8.250 nan 0.000 0.440 205 Y N -1.333 118.851 120.300 -0.193 0.000 2.503 205 Y HA 0.252 4.797 4.550 -0.009 0.000 0.277 205 Y C 0.176 175.651 175.900 -0.708 0.000 1.102 205 Y CA -0.127 57.644 58.100 -0.549 0.000 1.261 205 Y CB 0.505 38.438 38.460 -0.878 0.000 1.096 205 Y HN -0.142 nan 8.280 nan 0.000 0.546 206 F N -0.330 119.753 119.950 0.222 0.000 2.563 206 F HA 0.505 5.027 4.527 -0.009 0.000 0.316 206 F C -0.527 175.416 175.800 0.239 0.000 1.076 206 F CA -1.309 56.801 58.000 0.182 0.000 0.921 206 F CB 2.075 41.093 39.000 0.031 0.000 1.209 206 F HN -0.386 nan 8.300 nan 0.000 0.462 207 E N 1.815 122.258 120.200 0.406 0.000 2.279 207 E HA 0.599 4.944 4.350 -0.009 0.000 0.252 207 E C -1.836 174.900 176.600 0.226 0.000 0.894 207 E CA -0.390 56.171 56.400 0.268 0.000 0.785 207 E CB 1.674 31.456 29.700 0.137 0.000 1.237 207 E HN 0.374 nan 8.360 nan 0.000 0.418 208 V N 8.030 128.077 119.914 0.223 0.000 2.443 208 V HA 0.283 4.398 4.120 -0.009 0.000 0.272 208 V C -1.781 174.367 176.094 0.091 0.000 1.002 208 V CA -1.241 61.121 62.300 0.104 0.000 0.840 208 V CB 1.477 33.339 31.823 0.065 0.000 1.042 208 V HN 0.656 nan 8.190 nan 0.000 0.446 209 P HA 0.019 nan 4.420 nan 0.000 0.220 209 P C 0.956 178.302 177.300 0.076 0.000 1.148 209 P CA 1.887 65.016 63.100 0.048 0.000 0.803 209 P CB 0.345 32.055 31.700 0.017 0.000 0.782 210 G N 0.150 109.000 108.800 0.083 0.000 2.681 210 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.220 210 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.220 210 G C -2.723 172.280 174.900 0.171 0.000 1.353 210 G CA -0.305 44.915 45.100 0.200 0.000 0.872 210 G HN 0.191 nan 8.290 nan 0.000 0.557 211 P HA 0.304 nan 4.420 nan 0.000 0.275 211 P C -0.173 177.409 177.300 0.470 0.000 1.266 211 P CA -0.250 63.029 63.100 0.299 0.000 0.793 211 P CB 0.458 32.276 31.700 0.197 0.000 1.074 212 H N -0.418 118.882 119.070 0.384 0.000 2.771 212 H HA 0.101 4.651 4.556 -0.009 0.000 0.364 212 H C 1.015 176.524 175.328 0.302 0.000 1.133 212 H CA 0.253 56.437 56.048 0.226 0.000 1.423 212 H CB 0.018 29.868 29.762 0.147 0.000 1.425 212 H HN 0.215 nan 8.280 nan 0.000 0.606 213 L N 1.921 122.955 121.223 -0.314 0.000 2.418 213 L HA 0.069 4.403 4.340 -0.009 0.000 0.218 213 L C 0.339 176.944 176.870 -0.441 0.000 1.125 213 L CA 0.297 54.999 54.840 -0.230 0.000 0.835 213 L CB 0.125 42.026 42.059 -0.264 0.000 0.953 213 L HN 0.430 nan 8.230 nan 0.000 0.454 214 C N -0.084 118.609 119.300 -1.013 0.000 2.435 214 C HA 0.368 4.822 4.460 -0.009 0.000 0.333 214 C C 0.525 174.741 174.990 -1.290 0.000 1.202 214 C CA -1.329 57.165 59.018 -0.874 0.000 1.830 214 C CB 1.260 28.657 27.740 -0.572 0.000 2.326 214 C HN 0.376 nan 8.230 nan 0.000 0.507 215 E N 1.760 121.338 120.200 -1.038 0.000 2.374 215 E HA 0.352 4.697 4.350 -0.009 0.000 0.260 215 E C -2.665 173.778 176.600 -0.261 0.000 1.101 215 E CA -1.271 54.557 56.400 -0.954 0.000 0.907 215 E CB -0.004 29.450 29.700 -0.411 0.000 1.014 215 E HN 0.344 nan 8.360 nan 0.000 0.427 216 P HA -0.074 nan 4.420 nan 0.000 0.262 216 P C -0.751 176.557 177.300 0.013 0.000 1.182 216 P CA 0.407 63.527 63.100 0.033 0.000 0.761 216 P CB 0.644 32.416 31.700 0.119 0.000 0.795 217 S N 3.670 119.251 115.700 -0.200 0.000 2.747 217 S HA 0.549 5.014 4.470 -0.009 0.000 0.300 217 S C -1.907 172.561 174.600 -0.220 0.000 1.121 217 S CA -1.649 56.254 58.200 -0.494 0.000 0.995 217 S CB 1.048 63.654 63.200 -0.989 0.000 1.113 217 S HN 0.113 nan 8.310 nan 0.000 0.547 218 P HA -0.105 nan 4.420 nan 0.000 0.215 218 P C 1.229 178.505 177.300 -0.039 0.000 1.157 218 P CA 1.488 64.520 63.100 -0.114 0.000 0.874 218 P CB 0.039 31.680 31.700 -0.099 0.000 0.790 219 Q N -2.111 117.652 119.800 -0.062 0.000 2.402 219 Q HA 0.099 4.434 4.340 -0.009 0.000 0.206 219 Q C 1.033 176.993 176.000 -0.066 0.000 0.919 219 Q CA 0.072 55.862 55.803 -0.021 0.000 0.923 219 Q CB 0.186 28.893 28.738 -0.052 0.000 1.048 219 Q HN 0.079 nan 8.270 nan 0.000 0.515 220 R N -0.860 119.560 120.500 -0.133 0.000 1.368 220 R HA -0.185 4.150 4.340 -0.009 0.000 0.041 220 R C 0.014 176.099 176.300 -0.358 0.000 0.958 220 R CA 2.030 58.041 56.100 -0.150 0.000 1.925 220 R CB -1.951 28.361 30.300 0.021 0.000 0.221 220 R HN 0.168 nan 8.270 nan 0.000 0.717 221 T N 4.295 118.714 114.554 -0.226 0.000 2.817 221 T HA 0.360 4.705 4.350 -0.009 0.000 0.293 221 T C -2.375 172.116 174.700 -0.349 0.000 0.964 221 T CA -1.061 60.829 62.100 -0.349 0.000 1.085 221 T CB 1.525 70.472 68.868 0.132 0.000 0.921 221 T HN 0.068 nan 8.240 nan 0.000 0.502 222 P HA 0.080 nan 4.420 nan 0.000 0.269 222 P C -0.259 177.067 177.300 0.043 0.000 1.217 222 P CA -0.504 62.506 63.100 -0.151 0.000 0.783 222 P CB 0.339 31.989 31.700 -0.082 0.000 0.898 223 V N 3.680 123.672 119.914 0.129 0.000 2.557 223 V HA -0.082 4.033 4.120 -0.009 0.000 0.301 223 V C 0.698 176.945 176.094 0.255 0.000 1.026 223 V CA 0.736 63.129 62.300 0.154 0.000 1.137 223 V CB -0.544 31.373 31.823 0.157 0.000 0.917 223 V HN 0.311 nan 8.190 nan 0.000 0.484 224 I N 6.584 127.260 120.570 0.177 0.000 2.297 224 I HA 0.330 4.494 4.170 -0.009 0.000 0.291 224 I C -0.041 176.173 176.117 0.161 0.000 1.033 224 I CA -0.227 61.196 61.300 0.204 0.000 1.253 224 I CB 0.029 38.155 38.000 0.211 0.000 1.396 224 I HN 0.502 nan 8.210 nan 0.000 0.476 225 Y N 4.601 124.966 120.300 0.109 0.000 2.403 225 Y HA 0.434 4.978 4.550 -0.009 0.000 0.323 225 Y C 0.663 176.656 175.900 0.155 0.000 1.226 225 Y CA -0.156 58.040 58.100 0.160 0.000 1.235 225 Y CB 1.350 39.928 38.460 0.197 0.000 1.248 225 Y HN 0.460 nan 8.280 nan 0.000 0.489 226 Q N 1.513 121.549 119.800 0.393 0.000 2.345 226 Q HA 0.765 5.100 4.340 -0.009 0.000 0.275 226 Q C -2.043 174.206 176.000 0.416 0.000 1.063 226 Q CA -0.942 55.078 55.803 0.362 0.000 0.819 226 Q CB 2.378 31.331 28.738 0.357 0.000 1.356 226 Q HN 0.781 nan 8.270 nan 0.000 0.418 227 A N 1.114 124.154 122.820 0.367 0.000 2.408 227 A HA 0.872 5.187 4.320 -0.009 0.000 0.295 227 A C -0.680 177.041 177.584 0.228 0.000 1.040 227 A CA 0.054 52.270 52.037 0.298 0.000 0.707 227 A CB 1.569 20.804 19.000 0.392 0.000 1.235 227 A HN 0.900 nan 8.150 nan 0.000 0.418 228 G N 1.848 110.745 108.800 0.161 0.000 1.956 228 G HA2 0.375 4.330 3.960 -0.009 0.000 0.189 228 G HA3 0.375 4.330 3.960 -0.009 0.000 0.189 228 G C -0.137 174.833 174.900 0.116 0.000 1.568 228 G CA -0.536 44.681 45.100 0.196 0.000 1.002 228 G HN 0.456 nan 8.290 nan 0.000 0.653 229 M N 1.608 121.255 119.600 0.079 0.000 2.502 229 M HA 0.119 4.593 4.480 -0.009 0.000 0.243 229 M C 1.835 178.163 176.300 0.047 0.000 1.130 229 M CA 0.387 55.680 55.300 -0.012 0.000 1.055 229 M CB -0.231 32.344 32.600 -0.041 0.000 1.457 229 M HN 0.807 nan 8.290 nan 0.000 0.488 230 S N 0.266 116.034 115.700 0.114 0.000 2.572 230 S HA -0.047 4.418 4.470 -0.009 0.000 0.267 230 S C 1.161 175.819 174.600 0.096 0.000 1.361 230 S CA 0.003 58.279 58.200 0.127 0.000 1.009 230 S CB 1.065 64.416 63.200 0.253 0.000 0.888 230 S HN 0.464 nan 8.310 nan 0.000 0.553 231 E N 0.702 120.967 120.200 0.109 0.000 2.077 231 E HA -0.235 4.109 4.350 -0.009 0.000 0.193 231 E C 2.160 178.785 176.600 0.041 0.000 0.989 231 E CA 1.096 57.559 56.400 0.105 0.000 0.800 231 E CB -0.106 29.663 29.700 0.115 0.000 0.746 231 E HN 0.667 nan 8.360 nan 0.000 0.452 232 R N 0.194 120.699 120.500 0.007 0.000 2.081 232 R HA -0.075 4.260 4.340 -0.009 0.000 0.235 232 R C 2.223 178.238 176.300 -0.475 0.000 1.131 232 R CA 1.905 57.922 56.100 -0.139 0.000 0.960 232 R CB -1.180 29.079 30.300 -0.068 0.000 0.856 232 R HN 0.292 nan 8.270 nan 0.000 0.436 233 G N 0.048 108.468 108.800 -0.633 0.000 2.446 233 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.217 233 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.217 233 G C 1.492 176.334 174.900 -0.097 0.000 1.168 233 G CA 0.875 45.629 45.100 -0.577 0.000 0.771 233 G HN 0.339 nan 8.290 nan 0.000 0.551 234 R N -0.099 120.394 120.500 -0.012 0.000 2.096 234 R HA -0.033 4.302 4.340 -0.009 0.000 0.235 234 R C 2.481 178.827 176.300 0.077 0.000 1.127 234 R CA 1.303 57.443 56.100 0.067 0.000 0.968 234 R CB -0.180 30.184 30.300 0.108 0.000 0.861 234 R HN 0.384 nan 8.270 nan 0.000 0.440 235 E N 0.360 120.598 120.200 0.063 0.000 2.072 235 E HA -0.184 4.161 4.350 -0.009 0.000 0.191 235 E C 1.489 178.145 176.600 0.092 0.000 0.985 235 E CA 1.128 57.592 56.400 0.106 0.000 0.801 235 E CB -0.231 29.539 29.700 0.116 0.000 0.750 235 E HN 0.236 nan 8.360 nan 0.000 0.452 236 F N 0.599 120.511 119.950 -0.064 0.000 2.102 236 F HA -0.115 4.406 4.527 -0.009 0.000 0.298 236 F C 2.096 177.943 175.800 0.079 0.000 1.105 236 F CA 1.683 59.699 58.000 0.027 0.000 1.239 236 F CB -0.743 38.269 39.000 0.020 0.000 0.991 236 F HN 0.118 nan 8.300 nan 0.000 0.474 237 A N 0.625 123.574 122.820 0.215 0.000 1.903 237 A HA -0.257 4.058 4.320 -0.009 0.000 0.219 237 A C 2.424 180.005 177.584 -0.006 0.000 1.191 237 A CA 2.465 54.575 52.037 0.123 0.000 0.638 237 A CB -1.726 17.366 19.000 0.154 0.000 0.823 237 A HN 0.553 nan 8.150 nan 0.000 0.451 238 A N -0.743 122.072 122.820 -0.009 0.000 1.940 238 A HA -0.193 4.122 4.320 -0.009 0.000 0.219 238 A C 2.159 179.631 177.584 -0.186 0.000 1.176 238 A CA 2.140 54.170 52.037 -0.012 0.000 0.631 238 A CB -0.432 18.635 19.000 0.110 0.000 0.814 238 A HN 0.602 nan 8.150 nan 0.000 0.446 239 K N -2.075 118.018 120.400 -0.511 0.000 2.062 239 K HA -0.130 4.185 4.320 -0.009 0.000 0.205 239 K C 1.739 177.806 176.600 -0.888 0.000 1.051 239 K CA 1.493 57.119 56.287 -1.102 0.000 0.941 239 K CB -0.119 31.493 32.500 -1.480 0.000 0.719 239 K HN 0.678 nan 8.250 nan 0.000 0.440 240 H N -1.437 117.339 119.070 -0.490 0.000 2.657 240 H HA 0.262 4.813 4.556 -0.009 0.000 0.262 240 H C 0.042 175.353 175.328 -0.027 0.000 0.965 240 H CA 0.322 56.186 56.048 -0.307 0.000 1.184 240 H CB 0.341 29.839 29.762 -0.440 0.000 1.443 240 H HN 0.132 nan 8.280 nan 0.000 0.462 241 A N 1.724 124.590 122.820 0.076 0.000 2.450 241 A HA 0.083 4.398 4.320 -0.009 0.000 0.255 241 A C 0.922 178.574 177.584 0.113 0.000 1.096 241 A CA -0.123 51.987 52.037 0.121 0.000 0.778 241 A CB 0.509 19.582 19.000 0.121 0.000 1.031 241 A HN 0.401 nan 8.150 nan 0.000 0.494 242 E N 0.695 120.953 120.200 0.097 0.000 2.250 242 E HA 0.032 4.377 4.350 -0.009 0.000 0.192 242 E C -0.322 176.337 176.600 0.100 0.000 0.986 242 E CA 0.559 57.028 56.400 0.115 0.000 0.849 242 E CB 0.198 29.942 29.700 0.074 0.000 0.797 242 E HN 0.669 nan 8.360 nan 0.000 0.482 243 C N 0.912 120.117 119.300 -0.159 0.000 2.609 243 C HA 0.526 4.980 4.460 -0.009 0.000 0.313 243 C C -0.289 174.631 174.990 -0.116 0.000 1.175 243 C CA -0.985 57.863 59.018 -0.283 0.000 1.434 243 C CB 1.494 28.532 27.740 -1.170 0.000 2.005 243 C HN -0.037 nan 8.230 nan 0.000 0.471 244 V N 2.751 122.765 119.914 0.167 0.000 2.448 244 V HA 0.403 4.517 4.120 -0.009 0.000 0.295 244 V C -0.479 175.869 176.094 0.424 0.000 1.025 244 V CA -0.362 62.098 62.300 0.267 0.000 0.859 244 V CB 1.623 33.561 31.823 0.191 0.000 0.988 244 V HN 0.846 nan 8.190 nan 0.000 0.431 245 F N 5.882 125.981 119.950 0.250 0.000 2.335 245 F HA 0.507 5.028 4.527 -0.009 0.000 0.365 245 F C -0.651 175.202 175.800 0.087 0.000 1.122 245 F CA -0.935 57.163 58.000 0.163 0.000 1.151 245 F CB 0.625 39.679 39.000 0.090 0.000 1.282 245 F HN 0.288 nan 8.300 nan 0.000 0.513 246 L N 5.243 126.590 121.223 0.207 0.000 2.357 246 L HA 0.478 4.813 4.340 -0.009 0.000 0.273 246 L C 0.734 177.439 176.870 -0.274 0.000 1.080 246 L CA -0.339 54.449 54.840 -0.087 0.000 0.803 246 L CB 1.237 43.280 42.059 -0.027 0.000 1.174 246 L HN 0.605 nan 8.230 nan 0.000 0.443 247 G N 0.342 108.781 108.800 -0.600 0.000 2.476 247 G HA2 0.586 4.541 3.960 -0.009 0.000 0.269 247 G HA3 0.586 4.541 3.960 -0.009 0.000 0.269 247 G C -0.280 173.790 174.900 -1.383 0.000 1.195 247 G CA 0.147 44.603 45.100 -1.075 0.000 0.843 247 G HN 1.006 nan 8.290 nan 0.000 0.545 248 G N 0.025 107.911 108.800 -1.524 0.000 2.435 248 G HA2 0.287 4.242 3.960 -0.009 0.000 0.603 248 G HA3 0.287 4.242 3.960 -0.009 0.000 0.603 248 G C -0.070 174.677 174.900 -0.255 0.000 1.496 248 G CA -0.031 44.541 45.100 -0.880 0.000 0.896 248 G HN 1.087 nan 8.290 nan 0.000 0.657 249 K N -0.770 119.618 120.400 -0.021 0.000 2.438 249 K HA 0.477 4.792 4.320 -0.009 0.000 0.206 249 K C 0.010 176.701 176.600 0.152 0.000 1.081 249 K CA 0.402 56.765 56.287 0.127 0.000 1.053 249 K CB 0.832 33.443 32.500 0.184 0.000 0.908 249 K HN 0.656 nan 8.250 nan 0.000 0.556 250 D N -1.488 118.996 120.400 0.140 0.000 2.610 250 D HA 0.143 4.778 4.640 -0.009 0.000 0.271 250 D C 0.711 177.092 176.300 0.136 0.000 1.174 250 D CA -0.986 53.104 54.000 0.150 0.000 0.949 250 D CB 1.143 42.028 40.800 0.142 0.000 1.430 250 D HN -0.245 nan 8.370 nan 0.000 0.467 251 V N 0.263 120.262 119.914 0.142 0.000 2.295 251 V HA -0.210 3.904 4.120 -0.009 0.000 0.246 251 V C 1.903 178.043 176.094 0.076 0.000 1.049 251 V CA 2.223 64.580 62.300 0.095 0.000 1.024 251 V CB -0.918 30.948 31.823 0.072 0.000 0.648 251 V HN 0.586 nan 8.190 nan 0.000 0.447 252 E N 0.130 120.379 120.200 0.082 0.000 2.085 252 E HA -0.189 4.156 4.350 -0.009 0.000 0.194 252 E C 2.216 178.856 176.600 0.067 0.000 0.994 252 E CA 2.022 58.459 56.400 0.062 0.000 0.801 252 E CB -0.726 29.004 29.700 0.049 0.000 0.743 252 E HN 0.561 nan 8.360 nan 0.000 0.453 253 T N 0.843 115.453 114.554 0.093 0.000 2.732 253 T HA -0.032 4.312 4.350 -0.009 0.000 0.261 253 T C 1.908 176.727 174.700 0.199 0.000 1.040 253 T CA 0.857 63.035 62.100 0.130 0.000 1.145 253 T CB -0.313 68.697 68.868 0.237 0.000 0.866 253 T HN 0.031 nan 8.240 nan 0.000 0.427 254 L N 0.752 122.079 121.223 0.174 0.000 2.083 254 L HA -0.099 4.235 4.340 -0.009 0.000 0.209 254 L C 2.682 179.626 176.870 0.124 0.000 1.083 254 L CA 1.363 56.303 54.840 0.166 0.000 0.752 254 L CB -0.432 41.676 42.059 0.083 0.000 0.899 254 L HN 0.216 nan 8.230 nan 0.000 0.433 255 K N -0.053 120.391 120.400 0.074 0.000 2.097 255 K HA -0.231 4.084 4.320 -0.009 0.000 0.205 255 K C 2.180 178.786 176.600 0.011 0.000 1.050 255 K CA 1.384 57.689 56.287 0.029 0.000 0.938 255 K CB -0.179 32.330 32.500 0.015 0.000 0.718 255 K HN 0.107 nan 8.250 nan 0.000 0.442 256 F N 0.564 120.431 119.950 -0.139 0.000 2.095 256 F HA -0.183 4.338 4.527 -0.009 0.000 0.298 256 F C 1.472 177.124 175.800 -0.246 0.000 1.104 256 F CA 1.635 59.481 58.000 -0.257 0.000 1.232 256 F CB -0.292 38.437 39.000 -0.453 0.000 0.987 256 F HN -0.017 nan 8.300 nan 0.000 0.475 257 F N -0.754 119.238 119.950 0.069 0.000 2.206 257 F HA -0.137 4.384 4.527 -0.009 0.000 0.298 257 F C 2.310 178.052 175.800 -0.096 0.000 1.090 257 F CA 0.959 58.945 58.000 -0.025 0.000 1.323 257 F CB -0.788 38.262 39.000 0.083 0.000 1.028 257 F HN -0.222 nan 8.300 nan 0.000 0.492 258 V N 0.185 120.150 119.914 0.084 0.000 2.255 258 V HA -0.313 3.802 4.120 -0.009 0.000 0.247 258 V C 1.859 177.924 176.094 -0.047 0.000 1.051 258 V CA 2.166 64.478 62.300 0.019 0.000 1.018 258 V CB -0.482 31.339 31.823 -0.003 0.000 0.641 258 V HN 0.245 nan 8.190 nan 0.000 0.445 259 D N -0.491 119.840 120.400 -0.115 0.000 2.144 259 D HA -0.160 4.475 4.640 -0.009 0.000 0.200 259 D C 1.909 178.089 176.300 -0.201 0.000 0.978 259 D CA 1.530 55.438 54.000 -0.154 0.000 0.833 259 D CB -0.325 40.369 40.800 -0.176 0.000 0.961 259 D HN 0.529 nan 8.370 nan 0.000 0.470 260 D N 0.084 120.292 120.400 -0.319 0.000 2.097 260 D HA -0.087 4.547 4.640 -0.009 0.000 0.195 260 D C 2.109 178.348 176.300 -0.101 0.000 0.989 260 D CA 0.751 54.571 54.000 -0.300 0.000 0.827 260 D CB -0.104 40.437 40.800 -0.433 0.000 0.966 260 D HN 0.124 nan 8.370 nan 0.000 0.456 261 I N 0.004 120.555 120.570 -0.032 0.000 2.226 261 I HA -0.212 3.953 4.170 -0.009 0.000 0.245 261 I C 2.489 178.609 176.117 0.004 0.000 1.100 261 I CA 0.951 62.263 61.300 0.019 0.000 1.374 261 I CB -0.191 37.842 38.000 0.056 0.000 1.057 261 I HN -0.007 nan 8.210 nan 0.000 0.413 262 R N 0.390 120.879 120.500 -0.019 0.000 2.096 262 R HA -0.141 4.194 4.340 -0.009 0.000 0.235 262 R C 2.492 178.772 176.300 -0.034 0.000 1.127 262 R CA 1.242 57.328 56.100 -0.023 0.000 0.968 262 R CB -0.446 29.834 30.300 -0.034 0.000 0.861 262 R HN 0.156 nan 8.270 nan 0.000 0.440 263 K N 0.600 120.968 120.400 -0.052 0.000 2.057 263 K HA -0.048 4.267 4.320 -0.009 0.000 0.206 263 K C 2.044 178.620 176.600 -0.040 0.000 1.050 263 K CA 1.316 57.569 56.287 -0.056 0.000 0.935 263 K CB -0.330 32.125 32.500 -0.074 0.000 0.715 263 K HN 0.359 nan 8.250 nan 0.000 0.439 264 R N 0.258 120.748 120.500 -0.016 0.000 2.152 264 R HA 0.024 4.359 4.340 -0.009 0.000 0.232 264 R C 2.504 178.842 176.300 0.064 0.000 1.117 264 R CA 1.173 57.285 56.100 0.021 0.000 0.981 264 R CB -0.473 29.868 30.300 0.069 0.000 0.870 264 R HN 0.366 nan 8.270 nan 0.000 0.451 265 A N 1.477 124.335 122.820 0.064 0.000 2.015 265 A HA -0.150 4.165 4.320 -0.009 0.000 0.219 265 A C 1.769 179.378 177.584 0.042 0.000 1.163 265 A CA 1.103 53.204 52.037 0.106 0.000 0.646 265 A CB -0.133 18.890 19.000 0.038 0.000 0.806 265 A HN 0.206 nan 8.150 nan 0.000 0.448 266 K N 0.518 120.896 120.400 -0.037 0.000 2.063 266 K HA -0.205 4.110 4.320 -0.009 0.000 0.208 266 K C 1.996 178.521 176.600 -0.125 0.000 1.048 266 K CA 1.771 58.013 56.287 -0.075 0.000 0.928 266 K CB -0.234 32.219 32.500 -0.078 0.000 0.713 266 K HN 0.730 nan 8.250 nan 0.000 0.442 267 K N 0.227 120.491 120.400 -0.227 0.000 2.280 267 K HA -0.160 4.155 4.320 -0.009 0.000 0.202 267 K C 1.005 177.354 176.600 -0.417 0.000 1.047 267 K CA 1.444 57.520 56.287 -0.351 0.000 0.942 267 K CB -0.179 32.036 32.500 -0.475 0.000 0.739 267 K HN 0.244 nan 8.250 nan 0.000 0.457 268 Y N 0.610 120.854 120.300 -0.093 0.000 2.466 268 Y HA 0.231 4.776 4.550 -0.009 0.000 0.272 268 Y C 1.332 177.159 175.900 -0.122 0.000 1.169 268 Y CA 0.105 58.133 58.100 -0.120 0.000 1.285 268 Y CB 0.713 39.072 38.460 -0.169 0.000 1.078 268 Y HN 0.348 nan 8.280 nan 0.000 0.523 269 G N 0.830 109.619 108.800 -0.017 0.000 2.143 269 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.248 269 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.248 269 G C 0.158 175.028 174.900 -0.051 0.000 0.991 269 G CA -0.460 44.614 45.100 -0.042 0.000 0.689 269 G HN 0.240 nan 8.290 nan 0.000 0.522 270 R N 0.158 120.633 120.500 -0.041 0.000 2.349 270 R HA 0.266 4.601 4.340 -0.009 0.000 0.299 270 R C 0.000 176.232 176.300 -0.114 0.000 1.027 270 R CA -0.860 55.199 56.100 -0.067 0.000 0.958 270 R CB 0.761 31.032 30.300 -0.048 0.000 1.047 270 R HN 0.215 nan 8.270 nan 0.000 0.468 271 N N 4.640 123.206 118.700 -0.224 0.000 2.431 271 N HA 0.025 4.760 4.740 -0.009 0.000 0.265 271 N C -1.580 173.793 175.510 -0.229 0.000 1.184 271 N CA -1.703 51.146 53.050 -0.334 0.000 0.943 271 N CB 0.958 39.020 38.487 -0.709 0.000 1.080 271 N HN 0.296 nan 8.380 nan 0.000 0.477 272 P HA -0.079 nan 4.420 nan 0.000 0.222 272 P C 0.022 177.326 177.300 0.007 0.000 1.147 272 P CA 0.901 63.977 63.100 -0.041 0.000 0.790 272 P CB 0.423 32.099 31.700 -0.040 0.000 0.780 273 D N -1.138 119.254 120.400 -0.013 0.000 2.378 273 D HA -0.100 4.535 4.640 -0.009 0.000 0.227 273 D C 0.972 177.460 176.300 0.313 0.000 1.012 273 D CA 0.839 54.894 54.000 0.091 0.000 0.905 273 D CB -0.523 40.314 40.800 0.061 0.000 0.895 273 D HN 0.318 nan 8.370 nan 0.000 0.532 274 H N -0.575 118.550 119.070 0.091 0.000 2.529 274 H HA 0.326 4.877 4.556 -0.009 0.000 0.277 274 H C 0.192 175.629 175.328 0.182 0.000 1.004 274 H CA -0.164 55.939 56.048 0.092 0.000 1.167 274 H CB 0.167 29.872 29.762 -0.095 0.000 1.445 274 H HN 0.119 nan 8.280 nan 0.000 0.554 275 I N 1.286 122.032 120.570 0.293 0.000 2.418 275 I HA 0.213 4.378 4.170 -0.009 0.000 0.287 275 I C -0.258 175.960 176.117 0.169 0.000 1.008 275 I CA -0.948 60.484 61.300 0.220 0.000 1.104 275 I CB 1.692 39.761 38.000 0.116 0.000 1.264 275 I HN -0.259 nan 8.210 nan 0.000 0.438 276 K N 6.828 127.311 120.400 0.138 0.000 2.143 276 K HA 0.582 4.896 4.320 -0.009 0.000 0.272 276 K C -0.670 175.954 176.600 0.040 0.000 1.001 276 K CA -0.660 55.619 56.287 -0.012 0.000 0.915 276 K CB 1.771 34.201 32.500 -0.117 0.000 1.047 276 K HN 0.451 nan 8.250 nan 0.000 0.458 277 M N 3.218 122.751 119.600 -0.113 0.000 2.227 277 M HA 0.386 4.861 4.480 -0.009 0.000 0.335 277 M C -0.817 175.342 176.300 -0.235 0.000 1.053 277 M CA -0.574 54.701 55.300 -0.041 0.000 0.973 277 M CB 0.391 32.955 32.600 -0.060 0.000 1.623 277 M HN 0.352 nan 8.290 nan 0.000 0.434 278 F N 1.476 121.408 119.950 -0.028 0.000 2.482 278 F HA 0.720 5.242 4.527 -0.009 0.000 0.331 278 F C 0.407 176.200 175.800 -0.011 0.000 1.115 278 F CA -0.727 57.230 58.000 -0.073 0.000 0.955 278 F CB 1.707 40.706 39.000 -0.001 0.000 1.136 278 F HN 0.643 nan 8.300 nan 0.000 0.452 279 A N 1.843 124.640 122.820 -0.038 0.000 2.294 279 A HA 0.798 5.113 4.320 -0.009 0.000 0.330 279 A C 0.143 177.866 177.584 0.232 0.000 1.133 279 A CA -0.405 51.696 52.037 0.108 0.000 0.836 279 A CB 0.648 19.642 19.000 -0.010 0.000 1.190 279 A HN 0.884 nan 8.150 nan 0.000 0.492 280 G N -0.629 108.375 108.800 0.340 0.000 2.476 280 G HA2 0.524 4.478 3.960 -0.009 0.000 0.269 280 G HA3 0.524 4.478 3.960 -0.009 0.000 0.269 280 G C -0.631 174.330 174.900 0.102 0.000 1.195 280 G CA -0.253 44.767 45.100 -0.133 0.000 0.843 280 G HN 1.001 nan 8.290 nan 0.000 0.545 281 I N -0.180 120.353 120.570 -0.061 0.000 2.722 281 I HA 0.383 4.547 4.170 -0.009 0.000 0.292 281 I C -0.989 175.085 176.117 -0.072 0.000 1.267 281 I CA -0.759 60.558 61.300 0.028 0.000 1.036 281 I CB 1.675 39.649 38.000 -0.044 0.000 1.281 281 I HN 0.526 nan 8.210 nan 0.000 0.423 282 C N 6.377 125.673 119.300 -0.007 0.000 2.329 282 C HA 0.749 5.204 4.460 -0.009 0.000 0.329 282 C C -0.156 174.874 174.990 0.066 0.000 1.275 282 C CA -0.687 58.287 59.018 -0.074 0.000 1.726 282 C CB 0.774 28.401 27.740 -0.188 0.000 2.291 282 C HN 0.428 nan 8.230 nan 0.000 0.514 283 V N 4.503 124.476 119.914 0.098 0.000 2.487 283 V HA 0.518 4.633 4.120 -0.009 0.000 0.298 283 V C -0.346 175.908 176.094 0.266 0.000 1.028 283 V CA -0.239 62.170 62.300 0.181 0.000 0.860 283 V CB 1.585 33.549 31.823 0.235 0.000 0.991 283 V HN 0.764 nan 8.190 nan 0.000 0.427 284 I N 5.339 126.055 120.570 0.244 0.000 2.411 284 I HA 0.527 4.691 4.170 -0.009 0.000 0.284 284 I C -0.675 175.511 176.117 0.114 0.000 1.012 284 I CA -0.603 60.833 61.300 0.226 0.000 1.119 284 I CB 1.903 40.019 38.000 0.194 0.000 1.261 284 I HN 0.378 nan 8.210 nan 0.000 0.448 285 V N 5.752 125.730 119.914 0.107 0.000 2.769 285 V HA 0.969 5.083 4.120 -0.009 0.000 0.312 285 V C -0.136 175.972 176.094 0.024 0.000 1.061 285 V CA -0.051 62.282 62.300 0.056 0.000 0.931 285 V CB 1.996 33.853 31.823 0.057 0.000 1.010 285 V HN 0.800 nan 8.190 nan 0.000 0.433 286 G N 3.558 112.357 108.800 -0.001 0.000 2.695 286 G HA2 0.408 4.362 3.960 -0.009 0.000 0.290 286 G HA3 0.408 4.362 3.960 -0.009 0.000 0.290 286 G C -0.268 174.629 174.900 -0.005 0.000 1.410 286 G CA -0.535 44.559 45.100 -0.009 0.000 0.844 286 G HN 0.713 nan 8.290 nan 0.000 0.478 287 K N -1.004 119.394 120.400 -0.004 0.000 2.211 287 K HA 0.045 4.359 4.320 -0.009 0.000 0.203 287 K C 1.163 177.767 176.600 0.005 0.000 1.050 287 K CA 1.544 57.830 56.287 -0.002 0.000 0.945 287 K CB -0.035 32.465 32.500 -0.001 0.000 0.732 287 K HN 0.636 nan 8.250 nan 0.000 0.451 288 T N -4.001 110.558 114.554 0.008 0.000 2.901 288 T HA 0.160 4.504 4.350 -0.009 0.000 0.293 288 T C 0.502 175.228 174.700 0.044 0.000 1.084 288 T CA -0.858 61.260 62.100 0.029 0.000 1.008 288 T CB 1.693 70.574 68.868 0.022 0.000 1.170 288 T HN 0.072 nan 8.240 nan 0.000 0.509 289 H N 0.580 119.638 119.070 -0.021 0.000 2.352 289 H HA -0.073 4.477 4.556 -0.010 0.000 0.299 289 H C 1.484 176.794 175.328 -0.029 0.000 1.097 289 H CA 2.543 58.577 56.048 -0.024 0.000 1.311 289 H CB -0.183 29.565 29.762 -0.024 0.000 1.377 289 H HN 0.692 nan 8.280 nan 0.000 0.504 290 D N 0.275 120.675 120.400 -0.000 0.000 2.123 290 D HA -0.146 4.489 4.640 -0.009 0.000 0.196 290 D C 2.072 178.310 176.300 -0.103 0.000 0.992 290 D CA 1.274 55.239 54.000 -0.058 0.000 0.833 290 D CB -0.199 40.596 40.800 -0.009 0.000 0.954 290 D HN 0.604 nan 8.370 nan 0.000 0.455 291 E N 0.470 120.625 120.200 -0.075 0.000 2.058 291 E HA -0.196 4.149 4.350 -0.009 0.000 0.194 291 E C 2.116 178.644 176.600 -0.119 0.000 0.997 291 E CA 1.117 57.471 56.400 -0.077 0.000 0.801 291 E CB -0.094 29.581 29.700 -0.043 0.000 0.746 291 E HN 0.202 nan 8.360 nan 0.000 0.450 292 A N 1.271 124.005 122.820 -0.144 0.000 1.883 292 A HA -0.213 4.102 4.320 -0.009 0.000 0.217 292 A C 2.145 179.586 177.584 -0.238 0.000 1.186 292 A CA 1.579 53.512 52.037 -0.173 0.000 0.624 292 A CB -0.362 18.529 19.000 -0.181 0.000 0.822 292 A HN 0.140 nan 8.150 nan 0.000 0.444 293 M N -0.758 118.657 119.600 -0.309 0.000 2.229 293 M HA -0.094 4.380 4.480 -0.009 0.000 0.264 293 M C 1.959 178.131 176.300 -0.212 0.000 1.063 293 M CA 1.628 56.762 55.300 -0.276 0.000 1.114 293 M CB -1.295 31.138 32.600 -0.279 0.000 1.387 293 M HN 0.720 nan 8.290 nan 0.000 0.420 294 E N 0.641 120.729 120.200 -0.186 0.000 2.106 294 E HA -0.189 4.155 4.350 -0.009 0.000 0.192 294 E C 1.872 178.329 176.600 -0.238 0.000 0.984 294 E CA 1.238 57.540 56.400 -0.163 0.000 0.806 294 E CB 0.203 29.834 29.700 -0.116 0.000 0.750 294 E HN 0.459 nan 8.360 nan 0.000 0.458 295 K N 0.561 120.770 120.400 -0.317 0.000 2.025 295 K HA -0.105 4.209 4.320 -0.009 0.000 0.207 295 K C 2.328 178.420 176.600 -0.846 0.000 1.049 295 K CA 1.134 57.056 56.287 -0.608 0.000 0.933 295 K CB -0.269 31.929 32.500 -0.504 0.000 0.714 295 K HN 0.200 nan 8.250 nan 0.000 0.438 296 L N 1.537 122.464 121.223 -0.493 0.000 2.013 296 L HA -0.326 4.008 4.340 -0.009 0.000 0.212 296 L C 1.983 178.680 176.870 -0.288 0.000 1.073 296 L CA 1.777 56.398 54.840 -0.365 0.000 0.753 296 L CB -0.427 41.495 42.059 -0.228 0.000 0.890 296 L HN 0.230 nan 8.230 nan 0.000 0.432 297 N N -1.179 117.382 118.700 -0.232 0.000 2.244 297 N HA -0.176 4.558 4.740 -0.009 0.000 0.183 297 N C 1.993 177.449 175.510 -0.091 0.000 1.016 297 N CA 1.095 54.060 53.050 -0.141 0.000 0.866 297 N CB -0.239 38.179 38.487 -0.116 0.000 0.980 297 N HN 0.458 nan 8.380 nan 0.000 0.430 298 S N -0.143 115.481 115.700 -0.128 0.000 2.368 298 S HA 0.000 4.465 4.470 -0.009 0.000 0.225 298 S C 1.613 176.410 174.600 0.329 0.000 1.030 298 S CA 1.098 59.333 58.200 0.059 0.000 0.999 298 S CB -0.514 62.710 63.200 0.040 0.000 0.844 298 S HN 0.615 nan 8.310 nan 0.000 0.459 299 F N 0.930 120.958 119.950 0.130 0.000 2.259 299 F HA -0.050 4.473 4.527 -0.006 0.000 0.298 299 F C 2.773 178.661 175.800 0.146 0.000 1.088 299 F CA 0.663 58.736 58.000 0.122 0.000 1.358 299 F CB -0.339 38.557 39.000 -0.175 0.000 1.040 299 F HN 0.284 nan 8.300 nan 0.000 0.505 300 Q N 1.920 121.818 119.800 0.163 0.000 2.084 300 Q HA -0.227 4.108 4.340 -0.009 0.000 0.202 300 Q C 2.029 178.103 176.000 0.123 0.000 0.978 300 Q CA 1.766 57.605 55.803 0.060 0.000 0.844 300 Q CB -0.410 28.283 28.738 -0.075 0.000 0.898 300 Q HN 0.322 nan 8.270 nan 0.000 0.426 301 K N -1.089 119.349 120.400 0.062 0.000 2.113 301 K HA -0.216 4.099 4.320 -0.009 0.000 0.208 301 K C 1.178 177.671 176.600 -0.179 0.000 1.047 301 K CA 1.673 57.896 56.287 -0.106 0.000 0.928 301 K CB -0.238 32.115 32.500 -0.244 0.000 0.716 301 K HN 0.375 nan 8.250 nan 0.000 0.446 302 Y N -0.949 119.457 120.300 0.177 0.000 2.482 302 Y HA 0.050 4.596 4.550 -0.007 0.000 0.270 302 Y C 0.575 176.608 175.900 0.221 0.000 1.152 302 Y CA -0.526 57.663 58.100 0.149 0.000 1.292 302 Y CB 0.102 38.651 38.460 0.148 0.000 1.070 302 Y HN 0.162 nan 8.280 nan 0.000 0.528 303 W N 2.183 123.599 121.300 0.193 0.000 2.381 303 W HA 0.125 4.780 4.660 -0.009 0.000 0.321 303 W C -0.046 176.597 176.519 0.208 0.000 1.407 303 W CA 0.483 57.959 57.345 0.219 0.000 1.274 303 W CB 0.908 30.451 29.460 0.138 0.000 1.310 303 W HN -0.210 nan 8.180 nan 0.000 0.551 304 S N 7.636 123.388 115.700 0.086 0.000 2.434 304 S HA 0.073 4.537 4.470 -0.009 0.000 0.318 304 S C 1.134 175.796 174.600 0.104 0.000 1.062 304 S CA -0.785 57.463 58.200 0.081 0.000 1.116 304 S CB 0.435 63.661 63.200 0.043 0.000 0.977 304 S HN 0.624 nan 8.310 nan 0.000 0.480 305 L N 3.985 125.296 121.223 0.147 0.000 2.043 305 L HA -0.105 4.230 4.340 -0.009 0.000 0.212 305 L C 2.107 179.001 176.870 0.040 0.000 1.075 305 L CA 2.207 57.124 54.840 0.129 0.000 0.752 305 L CB -0.639 41.485 42.059 0.109 0.000 0.891 305 L HN 0.713 nan 8.230 nan 0.000 0.432 306 E N -0.323 119.894 120.200 0.028 0.000 2.072 306 E HA -0.128 4.216 4.350 -0.009 0.000 0.191 306 E C 2.023 178.574 176.600 -0.082 0.000 0.985 306 E CA 1.335 57.735 56.400 -0.000 0.000 0.801 306 E CB -0.441 29.316 29.700 0.095 0.000 0.750 306 E HN 0.549 nan 8.360 nan 0.000 0.452 307 G N -0.065 108.672 108.800 -0.105 0.000 2.421 307 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.216 307 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.216 307 G C 1.358 176.018 174.900 -0.400 0.000 1.171 307 G CA 1.087 46.020 45.100 -0.278 0.000 0.775 307 G HN 0.341 nan 8.290 nan 0.000 0.543 308 H N -0.171 118.814 119.070 -0.142 0.000 2.387 308 H HA -0.022 4.528 4.556 -0.009 0.000 0.299 308 H C 2.671 177.951 175.328 -0.080 0.000 1.090 308 H CA 0.957 56.972 56.048 -0.054 0.000 1.332 308 H CB -0.193 29.521 29.762 -0.080 0.000 1.386 308 H HN 0.142 nan 8.280 nan 0.000 0.516 309 L N 0.854 121.984 121.223 -0.155 0.000 2.042 309 L HA -0.112 4.222 4.340 -0.009 0.000 0.210 309 L C 2.787 179.449 176.870 -0.348 0.000 1.076 309 L CA 1.572 56.146 54.840 -0.443 0.000 0.749 309 L CB -1.418 39.995 42.059 -1.076 0.000 0.893 309 L HN 0.194 nan 8.230 nan 0.000 0.432 310 A N -1.604 121.065 122.820 -0.251 0.000 1.902 310 A HA -0.280 4.035 4.320 -0.009 0.000 0.217 310 A C 2.320 180.014 177.584 0.182 0.000 1.181 310 A CA 1.843 53.917 52.037 0.062 0.000 0.623 310 A CB -0.912 18.103 19.000 0.026 0.000 0.818 310 A HN 0.600 nan 8.150 nan 0.000 0.443 311 H N -3.079 115.937 119.070 -0.090 0.000 2.321 311 H HA -0.203 4.347 4.556 -0.009 0.000 0.300 311 H C 2.015 177.508 175.328 0.274 0.000 1.087 311 H CA 1.725 57.757 56.048 -0.026 0.000 1.319 311 H CB -0.211 29.514 29.762 -0.062 0.000 1.379 311 H HN 0.589 nan 8.280 nan 0.000 0.501 312 Y N 0.816 121.256 120.300 0.233 0.000 2.128 312 Y HA -0.213 4.332 4.550 -0.008 0.000 0.284 312 Y C 2.555 178.573 175.900 0.197 0.000 1.154 312 Y CA 1.790 59.974 58.100 0.140 0.000 1.149 312 Y CB -0.749 37.733 38.460 0.037 0.000 0.976 312 Y HN 0.276 nan 8.280 nan 0.000 0.505 313 G N -0.562 108.467 108.800 0.381 0.000 2.480 313 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.216 313 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.216 313 G C 1.899 176.925 174.900 0.209 0.000 1.200 313 G CA 0.910 46.201 45.100 0.319 0.000 0.782 313 G HN 0.614 nan 8.290 nan 0.000 0.554 314 G N 0.725 109.710 108.800 0.309 0.000 2.446 314 G HA2 0.027 3.982 3.960 -0.009 0.000 0.217 314 G HA3 0.027 3.982 3.960 -0.009 0.000 0.217 314 G C 1.800 176.769 174.900 0.115 0.000 1.168 314 G CA 1.461 46.632 45.100 0.118 0.000 0.771 314 G HN 0.661 nan 8.290 nan 0.000 0.551 315 G N 0.021 108.958 108.800 0.228 0.000 2.408 315 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.217 315 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.217 315 G C 1.911 176.673 174.900 -0.231 0.000 1.150 315 G CA 2.187 47.282 45.100 -0.009 0.000 0.776 315 G HN 0.651 nan 8.290 nan 0.000 0.542 316 T N -3.987 110.425 114.554 -0.237 0.000 3.023 316 T HA 0.392 4.736 4.350 -0.009 0.000 0.249 316 T C 1.987 176.594 174.700 -0.155 0.000 1.050 316 T CA 1.010 62.965 62.100 -0.241 0.000 1.088 316 T CB 0.296 68.886 68.868 -0.463 0.000 0.946 316 T HN 1.361 nan 8.240 nan 0.000 0.480 317 G N 0.529 109.260 108.800 -0.116 0.000 2.195 317 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.246 317 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.246 317 G C -0.154 174.635 174.900 -0.185 0.000 0.984 317 G CA 0.013 45.022 45.100 -0.151 0.000 0.633 317 G HN 0.633 nan 8.290 nan 0.000 0.525 318 Y N 1.545 121.874 120.300 0.047 0.000 2.383 318 Y HA 0.483 5.028 4.550 -0.009 0.000 0.344 318 Y C 0.336 176.408 175.900 0.287 0.000 0.986 318 Y CA -0.603 57.600 58.100 0.172 0.000 1.175 318 Y CB 1.249 39.792 38.460 0.140 0.000 1.152 318 Y HN 0.098 nan 8.280 nan 0.000 0.511 319 D N 4.553 125.224 120.400 0.452 0.000 2.441 319 D HA 0.110 4.745 4.640 -0.009 0.000 0.221 319 D C 0.484 177.116 176.300 0.553 0.000 1.156 319 D CA 0.072 54.343 54.000 0.453 0.000 0.896 319 D CB 0.610 41.580 40.800 0.284 0.000 1.028 319 D HN 0.629 nan 8.370 nan 0.000 0.509 320 L N 2.599 124.137 121.223 0.526 0.000 2.551 320 L HA -0.089 4.246 4.340 -0.009 0.000 0.228 320 L C 2.210 179.337 176.870 0.429 0.000 1.153 320 L CA 0.575 55.657 54.840 0.403 0.000 0.851 320 L CB -0.403 41.737 42.059 0.134 0.000 0.959 320 L HN 0.367 nan 8.230 nan 0.000 0.451 321 S N -0.705 115.229 115.700 0.391 0.000 2.436 321 S HA -0.106 4.358 4.470 -0.009 0.000 0.228 321 S C 1.671 176.364 174.600 0.155 0.000 1.014 321 S CA 0.387 58.710 58.200 0.205 0.000 0.950 321 S CB -0.155 63.016 63.200 -0.047 0.000 0.784 321 S HN 0.362 nan 8.310 nan 0.000 0.504 322 K N 0.528 121.043 120.400 0.192 0.000 2.569 322 K HA 0.156 4.470 4.320 -0.009 0.000 0.193 322 K C -0.998 175.547 176.600 -0.091 0.000 1.026 322 K CA 0.243 56.555 56.287 0.042 0.000 1.093 322 K CB -0.109 32.383 32.500 -0.014 0.000 0.849 322 K HN 0.528 nan 8.250 nan 0.000 0.509 323 Y N -0.920 119.425 120.300 0.075 0.000 2.477 323 Y HA 0.099 4.644 4.550 -0.009 0.000 0.347 323 Y C 0.307 176.230 175.900 0.039 0.000 0.981 323 Y CA -0.854 57.282 58.100 0.060 0.000 1.033 323 Y CB 1.873 40.369 38.460 0.060 0.000 1.245 323 Y HN -0.189 nan 8.280 nan 0.000 0.455 324 S N 0.886 116.683 115.700 0.163 0.000 2.568 324 S HA -0.027 4.438 4.470 -0.009 0.000 0.282 324 S C 1.562 176.220 174.600 0.096 0.000 1.338 324 S CA 0.302 58.565 58.200 0.106 0.000 1.045 324 S CB 0.909 64.156 63.200 0.079 0.000 0.873 324 S HN 0.866 nan 8.310 nan 0.000 0.516 325 S N 2.924 118.654 115.700 0.051 0.000 2.421 325 S HA -0.160 4.305 4.470 -0.009 0.000 0.239 325 S C 1.321 175.905 174.600 -0.026 0.000 1.054 325 S CA 1.788 59.991 58.200 0.006 0.000 1.035 325 S CB -0.519 62.684 63.200 0.004 0.000 0.840 325 S HN 0.792 nan 8.310 nan 0.000 0.475 326 N N 0.938 119.645 118.700 0.012 0.000 2.230 326 N HA 0.155 4.890 4.740 -0.009 0.000 0.202 326 N C -0.505 175.046 175.510 0.067 0.000 1.119 326 N CA 0.050 53.111 53.050 0.017 0.000 0.851 326 N CB 0.104 38.627 38.487 0.060 0.000 0.990 326 N HN 0.441 nan 8.380 nan 0.000 0.497 327 D N -0.184 120.267 120.400 0.085 0.000 2.398 327 D HA 0.124 4.758 4.640 -0.009 0.000 0.247 327 D C -0.254 176.067 176.300 0.036 0.000 1.227 327 D CA 0.292 54.405 54.000 0.188 0.000 0.980 327 D CB 0.771 41.774 40.800 0.338 0.000 1.106 327 D HN 0.025 nan 8.370 nan 0.000 0.493 328 Y N -0.231 120.106 120.300 0.062 0.000 2.361 328 Y HA 0.299 4.844 4.550 -0.008 0.000 0.337 328 Y C 0.834 176.699 175.900 -0.058 0.000 0.965 328 Y CA -0.481 57.611 58.100 -0.014 0.000 1.091 328 Y CB 1.601 40.060 38.460 -0.002 0.000 1.182 328 Y HN 0.193 nan 8.280 nan 0.000 0.450 329 I N 0.902 121.415 120.570 -0.096 0.000 2.899 329 I HA 0.132 4.297 4.170 -0.009 0.000 0.257 329 I C 1.792 177.826 176.117 -0.139 0.000 1.115 329 I CA 0.834 61.994 61.300 -0.233 0.000 1.451 329 I CB 0.060 37.713 38.000 -0.578 0.000 1.251 329 I HN 0.797 nan 8.210 nan 0.000 0.456 330 G N -0.698 108.040 108.800 -0.103 0.000 2.548 330 G HA2 0.021 3.976 3.960 -0.009 0.000 0.221 330 G HA3 0.021 3.976 3.960 -0.009 0.000 0.221 330 G C 1.021 175.952 174.900 0.051 0.000 1.796 330 G CA 0.380 45.453 45.100 -0.045 0.000 0.889 330 G HN 0.197 nan 8.290 nan 0.000 0.599 331 S N 0.034 115.780 115.700 0.077 0.000 2.847 331 S HA 0.353 4.818 4.470 -0.009 0.000 0.254 331 S C -0.032 174.717 174.600 0.250 0.000 1.039 331 S CA -0.441 57.873 58.200 0.191 0.000 1.113 331 S CB 0.400 63.651 63.200 0.085 0.000 1.092 331 S HN 0.263 nan 8.310 nan 0.000 0.620 332 I N 2.912 123.503 120.570 0.035 0.000 2.385 332 I HA 0.401 4.566 4.170 -0.009 0.000 0.294 332 I C 0.894 176.722 176.117 -0.481 0.000 0.988 332 I CA -0.634 60.574 61.300 -0.153 0.000 1.265 332 I CB 0.774 38.681 38.000 -0.156 0.000 1.388 332 I HN 0.141 nan 8.210 nan 0.000 0.480 333 S N 4.222 119.488 115.700 -0.724 0.000 2.576 333 S HA 0.181 4.646 4.470 -0.009 0.000 0.272 333 S C 1.136 175.469 174.600 -0.445 0.000 1.352 333 S CA -0.704 56.989 58.200 -0.845 0.000 1.021 333 S CB 1.408 64.249 63.200 -0.598 0.000 0.887 333 S HN 0.423 nan 8.310 nan 0.000 0.542 334 V N 2.587 122.291 119.914 -0.350 0.000 2.515 334 V HA -0.024 4.091 4.120 -0.009 0.000 0.250 334 V C 2.665 178.640 176.094 -0.199 0.000 1.058 334 V CA 2.100 64.240 62.300 -0.266 0.000 1.064 334 V CB -1.674 30.039 31.823 -0.183 0.000 0.675 334 V HN 1.070 nan 8.190 nan 0.000 0.461 335 G N -0.901 107.800 108.800 -0.165 0.000 2.432 335 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.219 335 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.219 335 G C 1.537 176.360 174.900 -0.128 0.000 1.135 335 G CA 0.866 45.896 45.100 -0.117 0.000 0.767 335 G HN 0.557 nan 8.290 nan 0.000 0.550 336 E N -0.184 119.917 120.200 -0.164 0.000 2.122 336 E HA 0.042 4.387 4.350 -0.009 0.000 0.190 336 E C 2.499 179.005 176.600 -0.156 0.000 0.977 336 E CA -0.059 56.256 56.400 -0.142 0.000 0.820 336 E CB -0.057 29.558 29.700 -0.140 0.000 0.770 336 E HN 0.464 nan 8.360 nan 0.000 0.462 337 I N 1.225 121.669 120.570 -0.209 0.000 2.151 337 I HA -0.337 3.828 4.170 -0.009 0.000 0.243 337 I C 2.323 178.287 176.117 -0.254 0.000 1.080 337 I CA 1.254 62.401 61.300 -0.256 0.000 1.339 337 I CB -0.261 37.528 38.000 -0.352 0.000 1.039 337 I HN 0.211 nan 8.210 nan 0.000 0.409 338 I N 0.245 120.682 120.570 -0.222 0.000 2.252 338 I HA -0.286 3.879 4.170 -0.009 0.000 0.245 338 I C 2.427 178.485 176.117 -0.098 0.000 1.102 338 I CA 1.307 62.506 61.300 -0.170 0.000 1.385 338 I CB -0.637 37.288 38.000 -0.125 0.000 1.064 338 I HN 0.375 nan 8.210 nan 0.000 0.414 339 N N 1.305 119.953 118.700 -0.087 0.000 2.166 339 N HA -0.190 4.545 4.740 -0.009 0.000 0.186 339 N C 1.526 177.004 175.510 -0.053 0.000 1.019 339 N CA 1.210 54.226 53.050 -0.057 0.000 0.856 339 N CB 0.002 38.455 38.487 -0.057 0.000 0.993 339 N HN 0.317 nan 8.380 nan 0.000 0.426 340 N N 0.831 119.489 118.700 -0.071 0.000 2.309 340 N HA -0.107 4.628 4.740 -0.009 0.000 0.182 340 N C 1.613 177.102 175.510 -0.034 0.000 1.018 340 N CA 0.584 53.599 53.050 -0.058 0.000 0.876 340 N CB -0.236 38.210 38.487 -0.069 0.000 0.972 340 N HN 0.407 nan 8.380 nan 0.000 0.434 341 M N 0.426 120.005 119.600 -0.035 0.000 2.419 341 M HA -0.017 4.458 4.480 -0.009 0.000 0.264 341 M C 0.976 177.374 176.300 0.164 0.000 1.082 341 M CA 0.792 56.107 55.300 0.026 0.000 1.119 341 M CB 0.102 32.665 32.600 -0.061 0.000 1.398 341 M HN 0.071 nan 8.290 nan 0.000 0.453 342 S N -0.373 115.396 115.700 0.115 0.000 2.671 342 S HA 0.162 4.626 4.470 -0.009 0.000 0.220 342 S C 0.090 174.702 174.600 0.020 0.000 0.951 342 S CA -0.386 57.941 58.200 0.212 0.000 0.932 342 S CB -0.284 62.995 63.200 0.133 0.000 0.777 342 S HN 0.324 nan 8.310 nan 0.000 0.508 343 K N 0.646 120.960 120.400 -0.143 0.000 2.259 343 K HA 0.454 4.768 4.320 -0.009 0.000 0.252 343 K C 0.413 176.593 176.600 -0.700 0.000 0.936 343 K CA -0.786 55.278 56.287 -0.372 0.000 0.810 343 K CB 1.545 33.931 32.500 -0.190 0.000 1.143 343 K HN -0.031 nan 8.250 nan 0.000 0.427 344 L N 1.391 122.080 121.223 -0.890 0.000 2.191 344 L HA -0.170 4.165 4.340 -0.009 0.000 0.212 344 L C 1.258 177.923 176.870 -0.341 0.000 1.103 344 L CA 1.529 55.763 54.840 -1.009 0.000 0.769 344 L CB -0.457 41.148 42.059 -0.756 0.000 0.908 344 L HN 0.804 nan 8.230 nan 0.000 0.438 345 D N -0.924 119.369 120.400 -0.179 0.000 2.388 345 D HA 0.002 4.636 4.640 -0.009 0.000 0.221 345 D C 1.502 177.817 176.300 0.025 0.000 1.133 345 D CA 0.326 54.323 54.000 -0.004 0.000 0.831 345 D CB 0.089 40.898 40.800 0.015 0.000 0.962 345 D HN 0.101 nan 8.370 nan 0.000 0.502 346 G N 0.163 108.961 108.800 -0.003 0.000 2.880 346 G HA2 -0.077 3.878 3.960 -0.009 0.000 0.209 346 G HA3 -0.077 3.878 3.960 -0.009 0.000 0.209 346 G C 0.897 175.850 174.900 0.087 0.000 1.157 346 G CA -0.127 44.992 45.100 0.032 0.000 0.779 346 G HN 0.039 nan 8.290 nan 0.000 0.539 347 K N -0.852 119.636 120.400 0.147 0.000 2.140 347 K HA 0.078 4.393 4.320 -0.009 0.000 0.237 347 K C -0.015 176.659 176.600 0.124 0.000 1.045 347 K CA -0.908 55.466 56.287 0.146 0.000 0.896 347 K CB 0.713 33.357 32.500 0.241 0.000 1.122 347 K HN 0.115 nan 8.250 nan 0.000 0.503 348 W N 1.282 122.391 121.300 -0.318 0.000 3.447 348 W HA 0.155 4.810 4.660 -0.010 0.000 0.348 348 W C -0.909 175.345 176.519 -0.442 0.000 1.220 348 W CA -0.645 56.474 57.345 -0.377 0.000 1.809 348 W CB -0.588 28.632 29.460 -0.400 0.000 1.040 348 W HN 0.207 nan 8.180 nan 0.000 0.735 349 F N 0.773 120.841 119.950 0.196 0.000 2.522 349 F HA 0.301 4.823 4.527 -0.010 0.000 0.324 349 F C 0.561 176.440 175.800 0.131 0.000 1.077 349 F CA -2.073 55.997 58.000 0.117 0.000 0.944 349 F CB 0.686 39.756 39.000 0.116 0.000 1.175 349 F HN -0.455 nan 8.300 nan 0.000 0.468 350 K N 1.943 122.542 120.400 0.332 0.000 2.511 350 K HA 0.215 4.529 4.320 -0.009 0.000 0.280 350 K C -1.137 175.590 176.600 0.211 0.000 1.008 350 K CA 0.071 56.500 56.287 0.237 0.000 1.050 350 K CB 0.103 32.735 32.500 0.221 0.000 0.889 350 K HN 0.585 nan 8.250 nan 0.000 0.484 351 L N 3.962 125.292 121.223 0.178 0.000 2.280 351 L HA 0.387 4.722 4.340 -0.009 0.000 0.287 351 L C -0.844 176.103 176.870 0.128 0.000 1.023 351 L CA 0.380 55.323 54.840 0.171 0.000 0.819 351 L CB 1.295 43.462 42.059 0.181 0.000 1.212 351 L HN 0.644 nan 8.230 nan 0.000 0.420 352 S N 4.457 120.227 115.700 0.117 0.000 2.433 352 S HA 0.775 5.239 4.470 -0.009 0.000 0.310 352 S C -0.930 173.728 174.600 0.097 0.000 1.097 352 S CA -0.504 57.748 58.200 0.086 0.000 1.103 352 S CB 0.646 63.875 63.200 0.050 0.000 0.992 352 S HN 0.453 nan 8.310 nan 0.000 0.469 353 V N 4.724 124.685 119.914 0.078 0.000 2.531 353 V HA 0.946 5.061 4.120 -0.009 0.000 0.301 353 V C 0.777 176.905 176.094 0.056 0.000 1.034 353 V CA 0.221 62.553 62.300 0.054 0.000 0.865 353 V CB 0.869 32.702 31.823 0.017 0.000 0.995 353 V HN 1.166 nan 8.190 nan 0.000 0.424 354 G N 3.424 112.243 108.800 0.030 0.000 2.373 354 G HA2 0.304 4.259 3.960 -0.009 0.000 0.250 354 G HA3 0.304 4.259 3.960 -0.009 0.000 0.250 354 G C -0.256 174.673 174.900 0.048 0.000 1.304 354 G CA 0.012 45.160 45.100 0.079 0.000 0.948 354 G HN 0.965 nan 8.290 nan 0.000 0.474 355 T N -0.494 114.099 114.554 0.064 0.000 2.816 355 T HA 0.573 4.918 4.350 -0.009 0.000 0.282 355 T C -1.366 173.331 174.700 -0.004 0.000 0.993 355 T CA -0.467 61.647 62.100 0.023 0.000 0.994 355 T CB 1.812 70.694 68.868 0.024 0.000 1.025 355 T HN 0.221 nan 8.240 nan 0.000 0.529 356 P HA -0.043 nan 4.420 nan 0.000 0.218 356 P C 1.516 178.778 177.300 -0.064 0.000 1.148 356 P CA 0.984 64.042 63.100 -0.070 0.000 0.822 356 P CB 0.061 31.706 31.700 -0.091 0.000 0.784 357 K N 0.614 120.990 120.400 -0.041 0.000 2.032 357 K HA -0.218 4.096 4.320 -0.009 0.000 0.209 357 K C 2.188 178.772 176.600 -0.027 0.000 1.048 357 K CA 1.744 58.011 56.287 -0.034 0.000 0.927 357 K CB -0.286 32.200 32.500 -0.024 0.000 0.712 357 K HN -0.077 nan 8.250 nan 0.000 0.441 358 K N 0.372 120.763 120.400 -0.015 0.000 2.026 358 K HA -0.129 4.186 4.320 -0.009 0.000 0.208 358 K C 1.916 178.510 176.600 -0.010 0.000 1.048 358 K CA 1.585 57.868 56.287 -0.008 0.000 0.929 358 K CB -0.054 32.455 32.500 0.015 0.000 0.713 358 K HN 0.010 nan 8.250 nan 0.000 0.439 359 V N 1.397 121.303 119.914 -0.014 0.000 2.287 359 V HA -0.286 3.828 4.120 -0.009 0.000 0.248 359 V C 2.495 178.560 176.094 -0.048 0.000 1.053 359 V CA 2.088 64.376 62.300 -0.021 0.000 1.027 359 V CB -0.887 30.925 31.823 -0.018 0.000 0.646 359 V HN 0.548 nan 8.190 nan 0.000 0.447 360 A N -0.116 122.665 122.820 -0.065 0.000 1.877 360 A HA -0.266 4.049 4.320 -0.009 0.000 0.216 360 A C 2.002 179.577 177.584 -0.015 0.000 1.186 360 A CA 2.039 54.038 52.037 -0.065 0.000 0.620 360 A CB -0.719 18.233 19.000 -0.079 0.000 0.822 360 A HN 0.544 nan 8.150 nan 0.000 0.443 361 D N -0.110 120.287 120.400 -0.005 0.000 2.116 361 D HA -0.175 4.460 4.640 -0.009 0.000 0.193 361 D C 1.932 178.271 176.300 0.064 0.000 0.998 361 D CA 1.741 55.755 54.000 0.024 0.000 0.836 361 D CB -0.431 40.367 40.800 -0.003 0.000 0.951 361 D HN 0.683 nan 8.370 nan 0.000 0.449 362 E N -0.218 120.004 120.200 0.037 0.000 2.107 362 E HA -0.075 4.270 4.350 -0.009 0.000 0.191 362 E C 2.304 178.976 176.600 0.120 0.000 0.982 362 E CA 0.522 56.967 56.400 0.075 0.000 0.809 362 E CB -0.075 29.647 29.700 0.036 0.000 0.756 362 E HN 0.300 nan 8.360 nan 0.000 0.459 363 M N 0.695 120.305 119.600 0.017 0.000 2.086 363 M HA -0.239 4.235 4.480 -0.009 0.000 0.261 363 M C 2.591 179.018 176.300 0.213 0.000 1.067 363 M CA 1.584 56.874 55.300 -0.017 0.000 1.116 363 M CB -0.314 32.138 32.600 -0.246 0.000 1.348 363 M HN 0.077 nan 8.290 nan 0.000 0.407 364 Q N -0.242 119.646 119.800 0.145 0.000 2.124 364 Q HA -0.235 4.100 4.340 -0.009 0.000 0.202 364 Q C 1.971 178.079 176.000 0.181 0.000 0.977 364 Q CA 1.680 57.571 55.803 0.147 0.000 0.850 364 Q CB -0.241 28.556 28.738 0.098 0.000 0.901 364 Q HN 0.592 nan 8.270 nan 0.000 0.429 365 Y N -0.056 120.289 120.300 0.076 0.000 2.145 365 Y HA -0.275 4.270 4.550 -0.008 0.000 0.286 365 Y C 1.864 177.816 175.900 0.087 0.000 1.145 365 Y CA 1.084 59.225 58.100 0.068 0.000 1.148 365 Y CB 0.036 38.531 38.460 0.059 0.000 0.981 365 Y HN 0.192 nan 8.280 nan 0.000 0.507 366 L N -0.734 120.623 121.223 0.222 0.000 2.017 366 L HA -0.215 4.120 4.340 -0.009 0.000 0.208 366 L C 2.464 179.357 176.870 0.039 0.000 1.073 366 L CA 1.315 56.246 54.840 0.151 0.000 0.745 366 L CB -1.438 40.819 42.059 0.330 0.000 0.894 366 L HN 0.151 nan 8.230 nan 0.000 0.432 367 V N -0.418 119.551 119.914 0.092 0.000 2.255 367 V HA -0.319 3.796 4.120 -0.009 0.000 0.247 367 V C 2.445 178.508 176.094 -0.052 0.000 1.051 367 V CA 1.950 64.248 62.300 -0.005 0.000 1.018 367 V CB -0.495 31.359 31.823 0.053 0.000 0.641 367 V HN 0.482 nan 8.190 nan 0.000 0.445 368 E N -0.827 119.340 120.200 -0.055 0.000 2.152 368 E HA -0.137 4.207 4.350 -0.009 0.000 0.192 368 E C 2.217 178.725 176.600 -0.154 0.000 0.983 368 E CA 0.901 57.248 56.400 -0.089 0.000 0.818 368 E CB 0.031 29.692 29.700 -0.066 0.000 0.758 368 E HN 0.564 nan 8.360 nan 0.000 0.467 369 E N -0.313 119.734 120.200 -0.254 0.000 2.307 369 E HA 0.075 4.420 4.350 -0.009 0.000 0.195 369 E C 1.448 177.946 176.600 -0.170 0.000 0.975 369 E CA 0.448 56.672 56.400 -0.293 0.000 0.878 369 E CB 0.529 29.861 29.700 -0.613 0.000 0.845 369 E HN 0.136 nan 8.360 nan 0.000 0.488 370 A N 0.174 122.919 122.820 -0.125 0.000 2.267 370 A HA 0.398 4.713 4.320 -0.009 0.000 0.213 370 A C 1.543 179.088 177.584 -0.065 0.000 1.192 370 A CA 0.772 52.770 52.037 -0.066 0.000 0.851 370 A CB 0.042 19.026 19.000 -0.027 0.000 0.881 370 A HN 0.201 nan 8.150 nan 0.000 0.494 371 G N 0.262 109.012 108.800 -0.082 0.000 2.176 371 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.252 371 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.252 371 G C 0.165 174.999 174.900 -0.110 0.000 1.024 371 G CA 0.409 45.460 45.100 -0.083 0.000 0.755 371 G HN 1.443 nan 8.290 nan 0.000 0.507 372 I N -3.151 117.331 120.570 -0.146 0.000 2.662 372 I HA 0.659 4.823 4.170 -0.009 0.000 0.291 372 I C 0.615 176.551 176.117 -0.302 0.000 1.046 372 I CA -0.506 60.647 61.300 -0.245 0.000 1.361 372 I CB 0.967 38.770 38.000 -0.328 0.000 1.429 372 I HN -0.086 nan 8.210 nan 0.000 0.558 373 D N 3.324 123.474 120.400 -0.417 0.000 2.388 373 D HA 0.276 4.911 4.640 -0.009 0.000 0.208 373 D C 0.614 176.608 176.300 -0.510 0.000 1.035 373 D CA 0.619 54.383 54.000 -0.393 0.000 0.875 373 D CB 1.141 41.707 40.800 -0.390 0.000 0.984 373 D HN 0.847 nan 8.370 nan 0.000 0.508 374 G N -0.240 108.052 108.800 -0.847 0.000 2.548 374 G HA2 0.485 4.440 3.960 -0.009 0.000 0.301 374 G HA3 0.485 4.440 3.960 -0.009 0.000 0.301 374 G C -1.930 172.570 174.900 -0.666 0.000 1.349 374 G CA -0.774 43.928 45.100 -0.664 0.000 0.792 374 G HN -0.048 nan 8.290 nan 0.000 0.481 375 F N -0.197 119.801 119.950 0.080 0.000 2.576 375 F HA 0.511 5.033 4.527 -0.008 0.000 0.313 375 F C -0.244 175.576 175.800 0.033 0.000 1.078 375 F CA -1.067 56.968 58.000 0.058 0.000 0.921 375 F CB 2.618 41.591 39.000 -0.046 0.000 1.232 375 F HN 0.132 nan 8.300 nan 0.000 0.459 376 N N 2.329 120.994 118.700 -0.058 0.000 2.426 376 N HA 0.293 5.028 4.740 -0.009 0.000 0.257 376 N C -1.117 174.251 175.510 -0.236 0.000 1.002 376 N CA -0.455 52.368 53.050 -0.378 0.000 0.942 376 N CB 1.375 39.097 38.487 -1.276 0.000 1.112 376 N HN 0.472 nan 8.380 nan 0.000 0.499 377 L N 4.303 125.501 121.223 -0.042 0.000 2.325 377 L HA 0.270 4.605 4.340 -0.009 0.000 0.284 377 L C -0.620 176.346 176.870 0.159 0.000 1.089 377 L CA -0.265 54.579 54.840 0.008 0.000 0.836 377 L CB 0.376 42.426 42.059 -0.015 0.000 1.184 377 L HN 0.206 nan 8.230 nan 0.000 0.444 378 V N 5.609 125.503 119.914 -0.034 0.000 2.583 378 V HA 0.282 4.397 4.120 -0.009 0.000 0.287 378 V C 0.298 176.280 176.094 -0.186 0.000 1.051 378 V CA -0.568 61.719 62.300 -0.022 0.000 1.010 378 V CB 1.150 32.873 31.823 -0.166 0.000 0.988 378 V HN 0.749 nan 8.190 nan 0.000 0.478 379 Q N 2.372 122.035 119.800 -0.227 0.000 2.241 379 Q HA 0.360 4.695 4.340 -0.009 0.000 0.254 379 Q C -0.574 175.209 176.000 -0.361 0.000 0.917 379 Q CA -0.438 55.132 55.803 -0.389 0.000 0.919 379 Q CB 1.489 29.949 28.738 -0.463 0.000 1.237 379 Q HN 0.729 nan 8.270 nan 0.000 0.434 380 Y N 0.474 120.613 120.300 -0.267 0.000 2.479 380 Y HA 0.227 4.774 4.550 -0.006 0.000 0.283 380 Y C 0.482 176.035 175.900 -0.580 0.000 1.109 380 Y CA 0.065 57.925 58.100 -0.401 0.000 1.239 380 Y CB 1.055 39.117 38.460 -0.663 0.000 1.108 380 Y HN 0.368 nan 8.280 nan 0.000 0.548 381 V N -0.490 119.185 119.914 -0.399 0.000 2.888 381 V HA 0.560 4.675 4.120 -0.009 0.000 0.309 381 V C -1.039 174.913 176.094 -0.236 0.000 1.114 381 V CA -0.708 61.384 62.300 -0.347 0.000 0.940 381 V CB 2.195 33.737 31.823 -0.468 0.000 1.021 381 V HN 0.002 nan 8.190 nan 0.000 0.426 382 S N 7.375 122.985 115.700 -0.149 0.000 2.437 382 S HA 0.540 5.005 4.470 -0.009 0.000 0.305 382 S C -2.328 172.281 174.600 0.015 0.000 1.109 382 S CA -1.056 57.096 58.200 -0.081 0.000 1.099 382 S CB 1.924 65.104 63.200 -0.034 0.000 1.004 382 S HN 0.813 nan 8.310 nan 0.000 0.475 383 P HA 0.189 nan 4.420 nan 0.000 0.261 383 P C 1.277 178.599 177.300 0.036 0.000 1.352 383 P CA -0.078 63.050 63.100 0.046 0.000 0.891 383 P CB -0.061 31.690 31.700 0.086 0.000 1.383 384 G N 1.252 110.066 108.800 0.023 0.000 2.476 384 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.218 384 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.218 384 G C 1.646 176.599 174.900 0.088 0.000 1.164 384 G CA 1.868 47.012 45.100 0.073 0.000 0.768 384 G HN 0.376 nan 8.290 nan 0.000 0.560 385 T N -0.529 114.016 114.554 -0.015 0.000 2.684 385 T HA -0.106 4.238 4.350 -0.009 0.000 0.267 385 T C 2.178 176.989 174.700 0.185 0.000 1.036 385 T CA 1.585 63.706 62.100 0.035 0.000 1.148 385 T CB -0.462 68.370 68.868 -0.060 0.000 0.863 385 T HN 0.342 nan 8.240 nan 0.000 0.436 386 F N 0.672 120.685 119.950 0.104 0.000 2.146 386 F HA -0.023 4.499 4.527 -0.008 0.000 0.298 386 F C 2.808 178.709 175.800 0.167 0.000 1.096 386 F CA 0.574 58.640 58.000 0.109 0.000 1.275 386 F CB -0.347 38.617 39.000 -0.060 0.000 1.008 386 F HN 0.044 nan 8.300 nan 0.000 0.480 387 V N 0.269 120.360 119.914 0.295 0.000 2.255 387 V HA -0.321 3.794 4.120 -0.009 0.000 0.247 387 V C 1.793 178.008 176.094 0.201 0.000 1.051 387 V CA 2.126 64.549 62.300 0.205 0.000 1.018 387 V CB -0.545 31.361 31.823 0.138 0.000 0.641 387 V HN 0.257 nan 8.190 nan 0.000 0.445 388 D N -0.700 119.822 120.400 0.202 0.000 2.117 388 D HA -0.182 4.452 4.640 -0.009 0.000 0.197 388 D C 1.864 178.276 176.300 0.187 0.000 0.987 388 D CA 1.293 55.394 54.000 0.169 0.000 0.829 388 D CB -0.356 40.546 40.800 0.170 0.000 0.961 388 D HN 0.457 nan 8.370 nan 0.000 0.460 389 F N 1.115 121.154 119.950 0.149 0.000 2.102 389 F HA -0.144 4.377 4.527 -0.009 0.000 0.298 389 F C 2.197 178.066 175.800 0.115 0.000 1.105 389 F CA 1.230 59.312 58.000 0.136 0.000 1.239 389 F CB -0.147 38.997 39.000 0.240 0.000 0.991 389 F HN -0.126 nan 8.300 nan 0.000 0.474 390 I N 0.185 120.960 120.570 0.342 0.000 2.179 390 I HA -0.280 3.884 4.170 -0.009 0.000 0.242 390 I C 2.205 178.360 176.117 0.064 0.000 1.088 390 I CA 1.742 63.177 61.300 0.225 0.000 1.357 390 I CB -0.552 37.620 38.000 0.286 0.000 1.051 390 I HN 0.217 nan 8.210 nan 0.000 0.409 391 E N 0.419 120.659 120.200 0.066 0.000 2.107 391 E HA -0.125 4.220 4.350 -0.009 0.000 0.191 391 E C 2.145 178.730 176.600 -0.025 0.000 0.982 391 E CA 1.095 57.511 56.400 0.028 0.000 0.809 391 E CB 0.116 29.843 29.700 0.045 0.000 0.756 391 E HN 0.490 nan 8.360 nan 0.000 0.459 392 L N -0.516 120.670 121.223 -0.063 0.000 2.433 392 L HA 0.039 4.374 4.340 -0.009 0.000 0.200 392 L C 2.205 178.955 176.870 -0.201 0.000 1.059 392 L CA 0.156 54.938 54.840 -0.096 0.000 0.835 392 L CB 0.104 42.131 42.059 -0.055 0.000 1.076 392 L HN -0.038 nan 8.230 nan 0.000 0.481 393 V N -0.752 118.935 119.914 -0.377 0.000 2.446 393 V HA -0.116 3.998 4.120 -0.009 0.000 0.244 393 V C 2.385 178.115 176.094 -0.607 0.000 1.039 393 V CA 0.880 62.833 62.300 -0.578 0.000 1.045 393 V CB 0.220 31.447 31.823 -0.994 0.000 0.681 393 V HN 0.118 nan 8.190 nan 0.000 0.459 394 V N 0.825 120.353 119.914 -0.644 0.000 2.287 394 V HA -0.170 3.945 4.120 -0.009 0.000 0.248 394 V C 0.098 176.089 176.094 -0.172 0.000 1.053 394 V CA 2.736 64.770 62.300 -0.442 0.000 1.027 394 V CB -1.670 30.044 31.823 -0.182 0.000 0.646 394 V HN 0.511 nan 8.190 nan 0.000 0.447 395 P HA -0.141 nan 4.420 nan 0.000 0.218 395 P C 1.566 178.826 177.300 -0.066 0.000 1.149 395 P CA 1.356 64.423 63.100 -0.054 0.000 0.817 395 P CB 0.109 31.783 31.700 -0.044 0.000 0.785 396 E N -0.304 119.830 120.200 -0.110 0.000 2.051 396 E HA -0.166 4.179 4.350 -0.009 0.000 0.192 396 E C 1.828 178.376 176.600 -0.087 0.000 0.991 396 E CA 1.151 57.493 56.400 -0.097 0.000 0.799 396 E CB -1.159 28.468 29.700 -0.122 0.000 0.748 396 E HN -0.085 nan 8.360 nan 0.000 0.449 397 L N 0.940 122.084 121.223 -0.131 0.000 2.042 397 L HA -0.168 4.167 4.340 -0.009 0.000 0.210 397 L C 2.390 179.267 176.870 0.012 0.000 1.076 397 L CA 1.824 56.615 54.840 -0.081 0.000 0.749 397 L CB -1.228 40.723 42.059 -0.180 0.000 0.893 397 L HN 0.299 nan 8.230 nan 0.000 0.432 398 Q N -0.732 119.091 119.800 0.037 0.000 2.050 398 Q HA -0.239 4.096 4.340 -0.009 0.000 0.202 398 Q C 2.195 178.202 176.000 0.011 0.000 0.980 398 Q CA 1.618 57.454 55.803 0.054 0.000 0.840 398 Q CB -0.260 28.514 28.738 0.060 0.000 0.898 398 Q HN 0.419 nan 8.270 nan 0.000 0.424 399 K N 1.238 121.635 120.400 -0.005 0.000 2.152 399 K HA -0.173 4.142 4.320 -0.009 0.000 0.206 399 K C 1.496 178.090 176.600 -0.009 0.000 1.048 399 K CA 1.284 57.565 56.287 -0.010 0.000 0.933 399 K CB 0.002 32.492 32.500 -0.016 0.000 0.721 399 K HN 0.108 nan 8.250 nan 0.000 0.447 400 R N -0.517 119.978 120.500 -0.008 0.000 2.310 400 R HA 0.036 4.370 4.340 -0.009 0.000 0.202 400 R C 0.788 177.087 176.300 -0.001 0.000 0.933 400 R CA 0.538 56.634 56.100 -0.005 0.000 1.054 400 R CB 0.149 30.445 30.300 -0.007 0.000 0.985 400 R HN 0.552 nan 8.270 nan 0.000 0.489 401 G N 1.085 109.884 108.800 -0.001 0.000 2.143 401 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.248 401 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.248 401 G C 0.463 175.364 174.900 0.001 0.000 0.991 401 G CA -0.016 45.081 45.100 -0.006 0.000 0.689 401 G HN 0.327 nan 8.290 nan 0.000 0.522 402 L N -1.468 119.770 121.223 0.025 0.000 2.640 402 L HA 0.516 4.850 4.340 -0.009 0.000 0.230 402 L C 0.384 177.322 176.870 0.114 0.000 1.123 402 L CA -0.218 54.648 54.840 0.044 0.000 0.900 402 L CB 0.370 42.453 42.059 0.038 0.000 1.146 402 L HN 0.327 nan 8.230 nan 0.000 0.484 403 Y N 0.453 120.700 120.300 -0.088 0.000 2.521 403 Y HA 0.290 4.835 4.550 -0.008 0.000 0.328 403 Y C -0.541 175.286 175.900 -0.122 0.000 1.151 403 Y CA -1.866 56.169 58.100 -0.109 0.000 1.054 403 Y CB 1.084 39.489 38.460 -0.092 0.000 1.338 403 Y HN 0.112 nan 8.280 nan 0.000 0.453 404 R N 3.769 123.889 120.500 -0.635 0.000 2.570 404 R HA 0.361 4.696 4.340 -0.009 0.000 0.277 404 R C 0.469 176.516 176.300 -0.422 0.000 1.039 404 R CA 0.345 56.141 56.100 -0.506 0.000 1.065 404 R CB 0.849 30.795 30.300 -0.590 0.000 0.964 404 R HN 0.718 nan 8.270 nan 0.000 0.428 405 V N -1.309 118.463 119.914 -0.236 0.000 3.052 405 V HA 0.117 4.232 4.120 -0.009 0.000 0.254 405 V C 0.072 176.057 176.094 -0.183 0.000 1.100 405 V CA 1.184 63.390 62.300 -0.157 0.000 1.112 405 V CB -0.464 31.313 31.823 -0.076 0.000 0.738 405 V HN 0.885 nan 8.190 nan 0.000 0.469 406 D N -2.680 117.579 120.400 -0.236 0.000 2.653 406 D HA 0.308 4.943 4.640 -0.009 0.000 0.258 406 D C -1.498 174.629 176.300 -0.288 0.000 1.252 406 D CA -0.594 53.262 54.000 -0.240 0.000 0.777 406 D CB 1.344 42.092 40.800 -0.086 0.000 1.339 406 D HN 0.131 nan 8.370 nan 0.000 0.422 407 Y N 0.854 120.993 120.300 -0.268 0.000 2.397 407 Y HA 0.177 4.722 4.550 -0.009 0.000 0.335 407 Y C 1.450 177.167 175.900 -0.305 0.000 1.213 407 Y CA 0.119 57.996 58.100 -0.372 0.000 1.391 407 Y CB 0.625 38.596 38.460 -0.814 0.000 1.293 407 Y HN 0.026 nan 8.280 nan 0.000 0.557 408 E N 1.578 121.768 120.200 -0.016 0.000 2.373 408 E HA 0.057 4.402 4.350 -0.009 0.000 0.263 408 E C -0.728 175.893 176.600 0.036 0.000 1.073 408 E CA -0.410 55.995 56.400 0.009 0.000 0.894 408 E CB 1.072 30.797 29.700 0.042 0.000 1.008 408 E HN 0.557 nan 8.360 nan 0.000 0.420 409 E N -0.321 119.923 120.200 0.073 0.000 2.319 409 E HA 0.498 4.843 4.350 -0.009 0.000 0.268 409 E C -0.011 176.666 176.600 0.128 0.000 1.050 409 E CA 0.315 56.796 56.400 0.135 0.000 0.878 409 E CB 1.021 30.798 29.700 0.128 0.000 1.066 409 E HN 0.637 nan 8.360 nan 0.000 0.406 410 G N 1.077 109.961 108.800 0.141 0.000 2.331 410 G HA2 -0.019 3.936 3.960 -0.009 0.000 0.402 410 G HA3 -0.019 3.936 3.960 -0.009 0.000 0.402 410 G C -0.268 174.711 174.900 0.132 0.000 1.275 410 G CA -0.472 44.698 45.100 0.118 0.000 1.003 410 G HN 0.797 nan 8.290 nan 0.000 0.500 411 T N -1.813 112.818 114.554 0.128 0.000 2.734 411 T HA 0.283 4.628 4.350 -0.009 0.000 0.314 411 T C 1.293 176.127 174.700 0.223 0.000 1.057 411 T CA 0.938 63.127 62.100 0.148 0.000 1.047 411 T CB 0.771 69.723 68.868 0.141 0.000 0.991 411 T HN 1.356 nan 8.240 nan 0.000 0.540 412 Y N 1.302 121.649 120.300 0.079 0.000 2.181 412 Y HA -0.093 4.452 4.550 -0.009 0.000 0.288 412 Y C 2.831 178.804 175.900 0.121 0.000 1.146 412 Y CA 1.582 59.737 58.100 0.093 0.000 1.164 412 Y CB -0.646 37.862 38.460 0.080 0.000 0.982 412 Y HN 0.775 nan 8.280 nan 0.000 0.515 413 R N 0.472 121.008 120.500 0.061 0.000 2.105 413 R HA -0.177 4.158 4.340 -0.009 0.000 0.239 413 R C 2.111 178.481 176.300 0.116 0.000 1.135 413 R CA 2.043 58.167 56.100 0.040 0.000 0.967 413 R CB -0.230 30.102 30.300 0.054 0.000 0.861 413 R HN 0.477 nan 8.270 nan 0.000 0.442 414 E N -0.079 120.199 120.200 0.130 0.000 2.106 414 E HA -0.165 4.180 4.350 -0.009 0.000 0.192 414 E C 1.815 178.481 176.600 0.109 0.000 0.984 414 E CA 1.240 57.719 56.400 0.132 0.000 0.806 414 E CB 0.104 29.899 29.700 0.157 0.000 0.750 414 E HN 0.318 nan 8.360 nan 0.000 0.458 415 K N 0.333 120.812 120.400 0.131 0.000 2.209 415 K HA -0.110 4.205 4.320 -0.009 0.000 0.204 415 K C 1.924 178.579 176.600 0.092 0.000 1.048 415 K CA 0.838 57.221 56.287 0.161 0.000 0.940 415 K CB 0.075 32.754 32.500 0.299 0.000 0.729 415 K HN 0.107 nan 8.250 nan 0.000 0.451 416 L N -1.561 119.592 121.223 -0.117 0.000 2.221 416 L HA 0.044 4.379 4.340 -0.009 0.000 0.202 416 L C 1.265 177.793 176.870 -0.569 0.000 1.074 416 L CA 0.874 55.417 54.840 -0.495 0.000 0.795 416 L CB 0.144 41.684 42.059 -0.864 0.000 0.960 416 L HN 0.083 nan 8.230 nan 0.000 0.458 417 F N -0.669 119.236 119.950 -0.076 0.000 2.706 417 F HA 0.465 4.986 4.527 -0.009 0.000 0.313 417 F C 0.846 176.615 175.800 -0.053 0.000 1.096 417 F CA 0.056 58.005 58.000 -0.085 0.000 1.219 417 F CB 0.995 39.895 39.000 -0.166 0.000 1.051 417 F HN 0.013 nan 8.300 nan 0.000 0.568 418 G N 1.379 110.243 108.800 0.106 0.000 2.640 418 G HA2 -0.127 3.828 3.960 -0.009 0.000 0.686 418 G HA3 -0.127 3.828 3.960 -0.009 0.000 0.686 418 G C -0.931 174.015 174.900 0.077 0.000 1.229 418 G CA -1.362 43.784 45.100 0.076 0.000 0.796 418 G HN 0.122 nan 8.290 nan 0.000 0.654 419 K N 0.412 120.857 120.400 0.074 0.000 2.524 419 K HA 0.404 4.719 4.320 -0.009 0.000 0.279 419 K C 1.692 178.343 176.600 0.085 0.000 0.993 419 K CA 2.250 58.592 56.287 0.090 0.000 1.030 419 K CB 0.063 32.607 32.500 0.074 0.000 0.891 419 K HN 2.365 nan 8.250 nan 0.000 0.488 420 G N 3.154 112.039 108.800 0.143 0.000 2.253 420 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.251 420 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.251 420 G C 0.006 174.811 174.900 -0.158 0.000 0.998 420 G CA 0.140 45.297 45.100 0.096 0.000 0.621 420 G HN 0.709 nan 8.290 nan 0.000 0.524 421 N N 1.249 119.896 118.700 -0.089 0.000 3.303 421 N HA 0.329 5.064 4.740 -0.009 0.000 0.304 421 N C 1.169 176.603 175.510 -0.126 0.000 1.302 421 N CA 0.546 53.484 53.050 -0.187 0.000 1.213 421 N CB -0.239 38.190 38.487 -0.097 0.000 1.481 421 N HN 0.718 nan 8.380 nan 0.000 0.546 422 Y N -0.856 119.432 120.300 -0.019 0.000 2.420 422 Y HA 0.268 4.813 4.550 -0.009 0.000 0.292 422 Y C 0.829 176.698 175.900 -0.051 0.000 1.119 422 Y CA -0.218 57.872 58.100 -0.018 0.000 1.229 422 Y CB -0.018 38.438 38.460 -0.006 0.000 1.026 422 Y HN -0.113 nan 8.280 nan 0.000 0.554 423 R N 0.549 120.917 120.500 -0.219 0.000 2.674 423 R HA 0.374 4.709 4.340 -0.009 0.000 0.266 423 R C -0.873 175.287 176.300 -0.233 0.000 1.016 423 R CA -1.135 54.881 56.100 -0.140 0.000 1.062 423 R CB 0.802 31.056 30.300 -0.076 0.000 1.142 423 R HN -0.011 nan 8.270 nan 0.000 0.517 424 L N 3.761 124.845 121.223 -0.230 0.000 2.559 424 L HA 0.038 4.373 4.340 -0.009 0.000 0.282 424 L C -1.745 174.964 176.870 -0.269 0.000 1.232 424 L CA -1.018 53.627 54.840 -0.325 0.000 0.885 424 L CB -0.501 41.323 42.059 -0.391 0.000 1.131 424 L HN 0.560 nan 8.230 nan 0.000 0.498 425 P HA 0.092 nan 4.420 nan 0.000 0.274 425 P C 0.034 177.276 177.300 -0.098 0.000 1.256 425 P CA -0.451 62.516 63.100 -0.222 0.000 0.795 425 P CB 0.730 32.235 31.700 -0.325 0.000 1.038 426 D N 0.173 120.536 120.400 -0.062 0.000 2.221 426 D HA -0.163 4.472 4.640 -0.009 0.000 0.204 426 D C 1.235 177.523 176.300 -0.020 0.000 0.982 426 D CA 1.395 55.372 54.000 -0.038 0.000 0.857 426 D CB -0.336 40.446 40.800 -0.030 0.000 0.934 426 D HN 0.553 nan 8.370 nan 0.000 0.475 427 D N -0.932 119.478 120.400 0.017 0.000 2.349 427 D HA -0.137 4.498 4.640 -0.009 0.000 0.215 427 D C 0.828 177.120 176.300 -0.012 0.000 1.016 427 D CA 0.014 54.017 54.000 0.005 0.000 0.870 427 D CB -0.608 40.196 40.800 0.006 0.000 0.917 427 D HN 0.209 nan 8.370 nan 0.000 0.524 428 H N 1.529 120.540 119.070 -0.098 0.000 2.815 428 H HA 0.034 4.585 4.556 -0.009 0.000 0.350 428 H C 1.814 177.026 175.328 -0.194 0.000 1.080 428 H CA 0.135 56.089 56.048 -0.156 0.000 1.433 428 H CB 1.271 30.911 29.762 -0.203 0.000 1.432 428 H HN 0.109 nan 8.280 nan 0.000 0.592 429 I N 1.885 122.192 120.570 -0.438 0.000 2.361 429 I HA -0.148 4.016 4.170 -0.009 0.000 0.251 429 I C 2.163 178.164 176.117 -0.194 0.000 1.133 429 I CA 1.429 62.571 61.300 -0.263 0.000 1.413 429 I CB -0.451 37.386 38.000 -0.272 0.000 1.073 429 I HN 0.449 nan 8.210 nan 0.000 0.424 430 A N 1.599 124.322 122.820 -0.161 0.000 2.024 430 A HA -0.003 4.312 4.320 -0.009 0.000 0.220 430 A C 2.541 180.081 177.584 -0.072 0.000 1.164 430 A CA 1.680 53.565 52.037 -0.254 0.000 0.643 430 A CB -0.887 17.665 19.000 -0.747 0.000 0.806 430 A HN 0.622 nan 8.150 nan 0.000 0.451 431 A N -0.168 122.601 122.820 -0.085 0.000 2.070 431 A HA -0.144 4.171 4.320 -0.009 0.000 0.220 431 A C 2.085 179.602 177.584 -0.112 0.000 1.159 431 A CA 1.448 53.443 52.037 -0.070 0.000 0.656 431 A CB -0.436 18.527 19.000 -0.062 0.000 0.800 431 A HN 0.559 nan 8.150 nan 0.000 0.453 432 R N -1.630 118.715 120.500 -0.259 0.000 2.170 432 R HA -0.176 4.159 4.340 -0.009 0.000 0.242 432 R C 0.876 176.982 176.300 -0.323 0.000 1.145 432 R CA 1.741 57.618 56.100 -0.372 0.000 0.984 432 R CB -0.389 29.537 30.300 -0.623 0.000 0.869 432 R HN 0.714 nan 8.270 nan 0.000 0.455 433 Y N -0.597 119.746 120.300 0.071 0.000 2.466 433 Y HA 0.179 4.724 4.550 -0.009 0.000 0.272 433 Y C 1.527 177.481 175.900 0.089 0.000 1.169 433 Y CA -0.194 57.963 58.100 0.094 0.000 1.285 433 Y CB 0.008 38.552 38.460 0.139 0.000 1.078 433 Y HN -0.103 nan 8.280 nan 0.000 0.523 434 R N 0.071 120.666 120.500 0.159 0.000 2.148 434 R HA -0.050 4.285 4.340 -0.009 0.000 0.227 434 R C 0.064 176.430 176.300 0.109 0.000 1.103 434 R CA 0.909 57.090 56.100 0.134 0.000 0.983 434 R CB -0.079 30.273 30.300 0.086 0.000 0.874 434 R HN 0.211 nan 8.270 nan 0.000 0.451 435 N N 0.000 118.746 118.700 0.077 0.000 1.763 435 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 435 N CA 0.000 53.076 53.050 0.044 0.000 0.885 435 N CB 0.000 38.505 38.487 0.030 0.000 1.341 435 N HN 0.000 nan 8.380 nan 0.000 0.667