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 1njj_1_D DATA FIRST_RESID 20 DATA SEQUENCE NTRDALCKKI SXXXXXXGDP FFVADLGDIV RKHETWKKCL PRVTPFYAVK DATA SEQUENCE CNDDWRVLGT LAALGTGFDC ASNTEIQRVR GIGVPPEKII YANPCKQISH DATA SEQUENCE IRYARDSGVD VMTFDCVDEL EKVAKTHPKA KMVLRISTXX XXXXXXXXVK DATA SEQUENCE FGAKVEDCRF ILEQAKKLNI DVTGVSFHVG SGSTDASTFA QAISDSRFVF DATA SEQUENCE DMGTELGFNM HILDIGGGFP GTRDAPLKFE EIAGVINNAL EKHFPPDLKL DATA SEQUENCE TIVAEPGRYY VASAFTLAVN VIAKKVTXXX XXXXXXXXXS NAQSFMYYVN DATA SEQUENCE DGVYGSFNCI LYDHAVVRPL PQREPIPNEK LYPSSVWGPT CDGLDQIVER DATA SEQUENCE YYLPEMQVGE WLLFEDMGAY TVXXXXXXXX FQSPTIYYVV 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.504 175.510 -0.011 0.000 1.280 20 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 20 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 21 T N 1.303 115.851 114.554 -0.010 0.000 2.802 21 T HA -0.244 4.103 4.350 -0.005 0.000 0.269 21 T C 1.084 175.779 174.700 -0.008 0.000 1.062 21 T CA 1.657 63.751 62.100 -0.010 0.000 1.133 21 T CB -0.247 68.616 68.868 -0.009 0.000 0.852 21 T HN 0.641 nan 8.240 nan 0.000 0.485 22 R N 1.566 122.060 120.500 -0.009 0.000 2.339 22 R HA 0.105 4.442 4.340 -0.005 0.000 0.199 22 R C 1.956 178.243 176.300 -0.021 0.000 1.018 22 R CA 1.172 57.265 56.100 -0.012 0.000 1.036 22 R CB -0.268 30.027 30.300 -0.009 0.000 0.899 22 R HN 0.724 nan 8.270 nan 0.000 0.473 23 D N -0.258 120.127 120.400 -0.024 0.000 2.433 23 D HA 0.069 4.707 4.640 -0.005 0.000 0.211 23 D C 1.035 177.306 176.300 -0.048 0.000 1.114 23 D CA 0.167 54.148 54.000 -0.032 0.000 0.837 23 D CB 0.508 41.294 40.800 -0.024 0.000 0.984 23 D HN 0.175 nan 8.370 nan 0.000 0.505 24 A N 0.353 123.142 122.820 -0.052 0.000 2.229 24 A HA 0.293 4.610 4.320 -0.005 0.000 0.211 24 A C 2.094 179.610 177.584 -0.114 0.000 1.193 24 A CA -0.136 51.851 52.037 -0.084 0.000 0.879 24 A CB -0.102 18.860 19.000 -0.063 0.000 0.911 24 A HN 0.195 nan 8.150 nan 0.000 0.492 25 L N -1.169 120.019 121.223 -0.057 0.000 2.202 25 L HA -0.053 4.284 4.340 -0.005 0.000 0.205 25 L C 1.653 178.470 176.870 -0.089 0.000 1.083 25 L CA 0.697 55.523 54.840 -0.024 0.000 0.790 25 L CB -0.005 42.057 42.059 0.005 0.000 0.942 25 L HN 0.407 nan 8.230 nan 0.000 0.452 26 C N -0.521 118.735 119.300 -0.073 0.000 2.613 26 C HA 0.022 4.479 4.460 -0.005 0.000 0.273 26 C C 2.253 177.197 174.990 -0.077 0.000 1.304 26 C CA 0.222 59.200 59.018 -0.067 0.000 1.702 26 C CB -0.809 26.908 27.740 -0.038 0.000 1.792 26 C HN 0.401 nan 8.230 nan 0.000 0.588 27 K N 0.571 120.906 120.400 -0.109 0.000 2.424 27 K HA 0.086 4.404 4.320 -0.005 0.000 0.200 27 K C 2.070 178.573 176.600 -0.160 0.000 1.279 27 K CA -0.064 56.157 56.287 -0.109 0.000 0.918 27 K CB -0.175 32.270 32.500 -0.093 0.000 1.287 27 K HN 0.118 nan 8.250 nan 0.000 0.502 28 K N 1.171 121.422 120.400 -0.248 0.000 2.103 28 K HA -0.031 4.287 4.320 -0.005 0.000 0.207 28 K C 0.372 176.771 176.600 -0.335 0.000 1.048 28 K CA 0.895 56.960 56.287 -0.370 0.000 0.930 28 K CB -0.098 32.011 32.500 -0.652 0.000 0.716 28 K HN 0.209 nan 8.250 nan 0.000 0.444 29 I N 2.721 123.111 120.570 -0.300 0.000 2.455 29 I HA -0.086 4.081 4.170 -0.005 0.000 0.303 29 I C -0.164 175.912 176.117 -0.068 0.000 1.180 29 I CA 0.004 61.182 61.300 -0.204 0.000 1.469 29 I CB -0.400 37.447 38.000 -0.256 0.000 1.480 29 I HN 0.227 nan 8.210 nan 0.000 0.669 38 D N 2.293 122.893 120.400 0.332 0.000 2.372 38 D HA 0.281 4.918 4.640 -0.005 0.000 0.243 38 D C -1.783 174.825 176.300 0.513 0.000 1.121 38 D CA -0.570 53.622 54.000 0.321 0.000 0.898 38 D CB 1.967 42.928 40.800 0.268 0.000 1.202 38 D HN 0.176 nan 8.370 nan 0.000 0.428 39 P HA 0.130 nan 4.420 nan 0.000 0.269 39 P C -0.756 176.722 177.300 0.298 0.000 1.215 39 P CA -0.131 63.152 63.100 0.305 0.000 0.780 39 P CB 0.359 32.139 31.700 0.133 0.000 0.898 40 F N -0.885 119.137 119.950 0.121 0.000 2.645 40 F HA 0.655 5.179 4.527 -0.005 0.000 0.310 40 F C -1.630 174.177 175.800 0.012 0.000 1.102 40 F CA -1.629 56.445 58.000 0.123 0.000 0.952 40 F CB 0.885 40.019 39.000 0.223 0.000 1.326 40 F HN 0.064 nan 8.300 nan 0.000 0.456 41 F N 1.539 121.701 119.950 0.352 0.000 2.421 41 F HA 0.694 5.218 4.527 -0.005 0.000 0.337 41 F C -0.428 175.474 175.800 0.170 0.000 1.105 41 F CA -1.179 56.932 58.000 0.185 0.000 1.049 41 F CB 2.138 41.256 39.000 0.196 0.000 1.139 41 F HN 0.342 nan 8.300 nan 0.000 0.479 42 V N 3.668 123.744 119.914 0.270 0.000 2.350 42 V HA 0.582 4.699 4.120 -0.005 0.000 0.285 42 V C -0.359 175.606 176.094 -0.215 0.000 1.014 42 V CA -0.744 61.600 62.300 0.074 0.000 0.831 42 V CB 1.258 33.149 31.823 0.114 0.000 1.000 42 V HN 0.809 nan 8.190 nan 0.000 0.433 43 A N 3.199 125.742 122.820 -0.460 0.000 2.271 43 A HA 0.614 4.931 4.320 -0.005 0.000 0.317 43 A C -0.321 177.089 177.584 -0.290 0.000 1.245 43 A CA -0.435 51.144 52.037 -0.764 0.000 0.857 43 A CB 0.661 18.894 19.000 -1.280 0.000 1.175 43 A HN 0.762 nan 8.150 nan 0.000 0.512 44 D N 3.385 123.668 120.400 -0.195 0.000 2.468 44 D HA 0.276 4.913 4.640 -0.005 0.000 0.218 44 D C 1.054 177.337 176.300 -0.028 0.000 1.155 44 D CA -0.216 53.743 54.000 -0.068 0.000 0.924 44 D CB 0.054 40.829 40.800 -0.041 0.000 1.029 44 D HN 0.465 nan 8.370 nan 0.000 0.515 45 L N 2.435 123.658 121.223 0.001 0.000 2.081 45 L HA -0.115 4.222 4.340 -0.005 0.000 0.212 45 L C 2.386 179.266 176.870 0.016 0.000 1.080 45 L CA 1.413 56.267 54.840 0.024 0.000 0.754 45 L CB -0.430 41.648 42.059 0.031 0.000 0.893 45 L HN 0.489 nan 8.230 nan 0.000 0.433 46 G N -0.311 108.495 108.800 0.010 0.000 2.462 46 G HA2 -0.344 3.614 3.960 -0.005 0.000 0.220 46 G HA3 -0.344 3.614 3.960 -0.005 0.000 0.220 46 G C 1.177 176.081 174.900 0.006 0.000 1.121 46 G CA 1.083 46.190 45.100 0.010 0.000 0.758 46 G HN 0.411 nan 8.290 nan 0.000 0.559 47 D N -0.012 120.386 120.400 -0.002 0.000 2.264 47 D HA -0.014 4.623 4.640 -0.005 0.000 0.208 47 D C 2.374 178.659 176.300 -0.026 0.000 0.966 47 D CA 0.403 54.393 54.000 -0.017 0.000 0.864 47 D CB -0.115 40.674 40.800 -0.018 0.000 0.933 47 D HN 0.421 nan 8.370 nan 0.000 0.499 48 I N -0.684 119.888 120.570 0.003 0.000 2.277 48 I HA -0.159 4.008 4.170 -0.005 0.000 0.243 48 I C 2.259 178.412 176.117 0.061 0.000 1.094 48 I CA 0.324 61.638 61.300 0.024 0.000 1.393 48 I CB -0.178 37.843 38.000 0.036 0.000 1.078 48 I HN -0.076 nan 8.210 nan 0.000 0.417 49 V N 1.303 121.253 119.914 0.060 0.000 2.453 49 V HA -0.278 3.839 4.120 -0.005 0.000 0.252 49 V C 2.549 178.702 176.094 0.098 0.000 1.068 49 V CA 1.844 64.202 62.300 0.098 0.000 1.070 49 V CB -0.880 30.981 31.823 0.063 0.000 0.664 49 V HN 0.390 nan 8.190 nan 0.000 0.461 50 R N -0.373 120.152 120.500 0.042 0.000 2.115 50 R HA -0.050 4.287 4.340 -0.005 0.000 0.226 50 R C 2.387 178.693 176.300 0.010 0.000 1.100 50 R CA 0.650 56.764 56.100 0.023 0.000 0.980 50 R CB -0.266 30.031 30.300 -0.004 0.000 0.875 50 R HN 0.381 nan 8.270 nan 0.000 0.445 51 K N 0.154 120.520 120.400 -0.057 0.000 2.097 51 K HA -0.164 4.153 4.320 -0.005 0.000 0.206 51 K C 1.920 178.532 176.600 0.019 0.000 1.049 51 K CA 1.363 57.531 56.287 -0.199 0.000 0.933 51 K CB -0.407 31.796 32.500 -0.496 0.000 0.717 51 K HN 0.232 nan 8.250 nan 0.000 0.442 52 H N 1.874 120.926 119.070 -0.031 0.000 2.293 52 H HA -0.050 4.503 4.556 -0.005 0.000 0.300 52 H C 1.745 177.177 175.328 0.174 0.000 1.082 52 H CA 1.663 57.789 56.048 0.130 0.000 1.308 52 H CB 0.128 30.017 29.762 0.211 0.000 1.375 52 H HN 0.092 nan 8.280 nan 0.000 0.495 53 E N -0.354 119.898 120.200 0.087 0.000 2.097 53 E HA -0.147 4.200 4.350 -0.005 0.000 0.196 53 E C 2.190 178.823 176.600 0.055 0.000 1.000 53 E CA 1.801 58.200 56.400 -0.001 0.000 0.804 53 E CB -0.640 29.071 29.700 0.019 0.000 0.740 53 E HN 0.565 nan 8.360 nan 0.000 0.454 54 T N 0.691 115.322 114.554 0.129 0.000 2.915 54 T HA -0.125 4.223 4.350 -0.005 0.000 0.269 54 T C 1.330 176.192 174.700 0.269 0.000 1.071 54 T CA 0.800 63.013 62.100 0.188 0.000 1.132 54 T CB -0.131 68.874 68.868 0.229 0.000 0.878 54 T HN 0.373 nan 8.240 nan 0.000 0.479 55 W N 2.416 123.760 121.300 0.072 0.000 2.452 55 W HA 0.027 4.684 4.660 -0.005 0.000 0.313 55 W C 1.644 178.144 176.519 -0.031 0.000 1.176 55 W CA 0.717 58.060 57.345 -0.004 0.000 1.350 55 W CB -0.279 29.107 29.460 -0.123 0.000 1.148 55 W HN 0.141 nan 8.180 nan 0.000 0.498 56 K N 0.517 121.008 120.400 0.151 0.000 2.286 56 K HA -0.251 4.066 4.320 -0.005 0.000 0.203 56 K C 1.885 178.441 176.600 -0.074 0.000 1.045 56 K CA 1.906 58.197 56.287 0.007 0.000 0.935 56 K CB -0.139 32.305 32.500 -0.094 0.000 0.737 56 K HN 0.101 nan 8.250 nan 0.000 0.460 57 K N 0.402 120.762 120.400 -0.066 0.000 2.099 57 K HA -0.011 4.306 4.320 -0.005 0.000 0.203 57 K C 1.809 178.322 176.600 -0.146 0.000 1.047 57 K CA 1.089 57.329 56.287 -0.079 0.000 0.963 57 K CB -0.059 32.421 32.500 -0.033 0.000 0.759 57 K HN 0.024 nan 8.250 nan 0.000 0.451 58 C N 0.757 119.940 119.300 -0.194 0.000 2.514 58 C HA 0.308 4.765 4.460 -0.005 0.000 0.271 58 C C 0.662 175.363 174.990 -0.482 0.000 1.399 58 C CA -0.180 58.636 59.018 -0.336 0.000 1.765 58 C CB -0.698 26.780 27.740 -0.436 0.000 1.893 58 C HN 0.414 nan 8.230 nan 0.000 0.531 59 L N 1.070 121.962 121.223 -0.552 0.000 2.511 59 L HA 0.202 4.539 4.340 -0.005 0.000 0.252 59 L C -1.554 175.085 176.870 -0.385 0.000 1.542 59 L CA -0.805 53.675 54.840 -0.599 0.000 0.822 59 L CB 1.026 42.447 42.059 -1.064 0.000 1.050 59 L HN -0.024 nan 8.230 nan 0.000 0.516 60 P HA -0.145 nan 4.420 nan 0.000 0.218 60 P C 1.159 178.428 177.300 -0.052 0.000 1.149 60 P CA 1.198 64.235 63.100 -0.105 0.000 0.817 60 P CB 0.307 31.955 31.700 -0.087 0.000 0.785 61 R N -0.432 120.027 120.500 -0.069 0.000 2.240 61 R HA 0.122 4.459 4.340 -0.005 0.000 0.203 61 R C 0.389 176.699 176.300 0.016 0.000 1.011 61 R CA 0.228 56.316 56.100 -0.020 0.000 1.007 61 R CB 0.002 30.285 30.300 -0.028 0.000 0.911 61 R HN 0.102 nan 8.270 nan 0.000 0.468 62 V N 1.824 121.745 119.914 0.010 0.000 2.383 62 V HA 0.146 4.263 4.120 -0.005 0.000 0.275 62 V C 0.165 176.461 176.094 0.337 0.000 1.036 62 V CA -0.442 61.937 62.300 0.130 0.000 0.889 62 V CB 1.549 33.423 31.823 0.085 0.000 0.985 62 V HN 0.038 nan 8.190 nan 0.000 0.459 63 T N 8.584 123.314 114.554 0.294 0.000 2.780 63 T HA 0.321 4.669 4.350 -0.005 0.000 0.294 63 T C -2.374 172.496 174.700 0.283 0.000 0.949 63 T CA -0.829 61.439 62.100 0.280 0.000 1.074 63 T CB 1.319 70.324 68.868 0.229 0.000 0.910 63 T HN 0.530 nan 8.240 nan 0.000 0.501 64 P HA 0.392 nan 4.420 nan 0.000 0.286 64 P C -1.207 175.875 177.300 -0.363 0.000 1.269 64 P CA -0.585 62.372 63.100 -0.239 0.000 0.787 64 P CB 0.558 31.800 31.700 -0.764 0.000 0.920 65 F N 2.993 122.801 119.950 -0.237 0.000 2.382 65 F HA 0.224 4.748 4.527 -0.005 0.000 0.361 65 F C 0.464 176.134 175.800 -0.216 0.000 1.109 65 F CA -0.904 56.960 58.000 -0.226 0.000 1.031 65 F CB 0.727 39.665 39.000 -0.103 0.000 1.234 65 F HN 0.276 nan 8.300 nan 0.000 0.445 66 Y N 3.645 123.679 120.300 -0.443 0.000 2.677 66 Y HA 0.356 4.903 4.550 -0.005 0.000 0.335 66 Y C 0.403 176.264 175.900 -0.066 0.000 1.162 66 Y CA -1.182 56.703 58.100 -0.359 0.000 1.483 66 Y CB 0.348 38.457 38.460 -0.585 0.000 1.209 66 Y HN 0.646 nan 8.280 nan 0.000 0.528 67 A N 7.050 129.549 122.820 -0.534 0.000 2.770 67 A HA 0.227 4.544 4.320 -0.005 0.000 0.292 67 A C 1.160 178.222 177.584 -0.870 0.000 1.604 67 A CA 0.108 51.872 52.037 -0.455 0.000 1.271 67 A CB -1.026 17.881 19.000 -0.154 0.000 1.075 67 A HN 0.896 nan 8.150 nan 0.000 0.573 68 V N 3.593 123.115 119.914 -0.654 0.000 2.428 68 V HA -0.383 3.734 4.120 -0.005 0.000 0.255 68 V C 2.742 178.658 176.094 -0.298 0.000 1.080 68 V CA 2.537 64.567 62.300 -0.449 0.000 1.083 68 V CB -0.853 30.877 31.823 -0.155 0.000 0.665 68 V HN 1.059 nan 8.190 nan 0.000 0.461 69 K N -0.108 120.165 120.400 -0.210 0.000 2.211 69 K HA -0.262 4.055 4.320 -0.005 0.000 0.204 69 K C 2.217 178.805 176.600 -0.020 0.000 1.047 69 K CA 2.018 58.261 56.287 -0.073 0.000 0.935 69 K CB -1.078 31.427 32.500 0.009 0.000 0.728 69 K HN 0.504 nan 8.250 nan 0.000 0.452 70 C N 1.112 120.300 119.300 -0.187 0.000 2.425 70 C HA -0.003 4.454 4.460 -0.005 0.000 0.277 70 C C 0.592 175.340 174.990 -0.403 0.000 1.280 70 C CA 1.093 59.768 59.018 -0.573 0.000 1.744 70 C CB -1.342 26.029 27.740 -0.614 0.000 1.989 70 C HN 0.793 nan 8.230 nan 0.000 0.491 71 N N -0.713 117.879 118.700 -0.181 0.000 3.063 71 N HA 0.095 4.832 4.740 -0.005 0.000 0.242 71 N C -1.066 174.432 175.510 -0.021 0.000 1.146 71 N CA 0.042 52.993 53.050 -0.166 0.000 0.974 71 N CB 0.656 38.988 38.487 -0.258 0.000 1.584 71 N HN 0.354 nan 8.380 nan 0.000 0.636 72 D N 1.721 122.069 120.400 -0.086 0.000 2.460 72 D HA -0.008 4.629 4.640 -0.005 0.000 0.229 72 D C -0.314 175.930 176.300 -0.094 0.000 1.170 72 D CA -0.208 53.747 54.000 -0.075 0.000 0.827 72 D CB 0.063 40.774 40.800 -0.149 0.000 0.973 72 D HN 0.488 nan 8.370 nan 0.000 0.496 73 D N 0.233 120.612 120.400 -0.035 0.000 2.455 73 D HA -0.151 4.486 4.640 -0.005 0.000 0.241 73 D C 0.606 176.967 176.300 0.102 0.000 1.138 73 D CA -0.334 53.699 54.000 0.055 0.000 0.877 73 D CB 0.764 41.690 40.800 0.210 0.000 1.187 73 D HN 0.078 nan 8.370 nan 0.000 0.451 74 W N 3.848 125.117 121.300 -0.051 0.000 2.318 74 W HA -0.184 4.473 4.660 -0.005 0.000 0.313 74 W C 2.046 178.480 176.519 -0.142 0.000 1.221 74 W CA 0.771 58.045 57.345 -0.118 0.000 1.266 74 W CB -0.358 29.003 29.460 -0.165 0.000 1.150 74 W HN 0.527 nan 8.180 nan 0.000 0.496 75 R N -0.465 120.082 120.500 0.078 0.000 2.115 75 R HA -0.094 4.243 4.340 -0.005 0.000 0.230 75 R C 2.145 178.455 176.300 0.018 0.000 1.111 75 R CA 1.209 57.254 56.100 -0.092 0.000 0.976 75 R CB -1.361 28.720 30.300 -0.365 0.000 0.870 75 R HN 0.049 nan 8.270 nan 0.000 0.445 76 V N 0.733 120.705 119.914 0.096 0.000 2.358 76 V HA -0.198 3.919 4.120 -0.005 0.000 0.246 76 V C 2.186 178.280 176.094 0.001 0.000 1.047 76 V CA 1.618 63.950 62.300 0.053 0.000 1.035 76 V CB -0.464 31.402 31.823 0.072 0.000 0.658 76 V HN 0.202 nan 8.190 nan 0.000 0.452 77 L N 0.353 121.622 121.223 0.077 0.000 2.027 77 L HA -0.037 4.300 4.340 -0.005 0.000 0.206 77 L C 2.714 179.656 176.870 0.121 0.000 1.074 77 L CA 1.770 56.686 54.840 0.128 0.000 0.745 77 L CB -1.276 40.778 42.059 -0.008 0.000 0.898 77 L HN 0.461 nan 8.230 nan 0.000 0.433 78 G N -0.635 108.204 108.800 0.065 0.000 2.440 78 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.218 78 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.218 78 G C 1.584 176.489 174.900 0.008 0.000 1.154 78 G CA 1.342 46.454 45.100 0.020 0.000 0.767 78 G HN 0.277 nan 8.290 nan 0.000 0.552 79 T N 1.271 115.817 114.554 -0.012 0.000 2.708 79 T HA -0.042 4.305 4.350 -0.005 0.000 0.266 79 T C 2.429 177.087 174.700 -0.070 0.000 1.037 79 T CA 0.977 63.055 62.100 -0.036 0.000 1.146 79 T CB -0.216 68.631 68.868 -0.034 0.000 0.865 79 T HN 0.148 nan 8.240 nan 0.000 0.435 80 L N 0.619 121.777 121.223 -0.108 0.000 2.093 80 L HA -0.063 4.275 4.340 -0.005 0.000 0.208 80 L C 2.982 179.737 176.870 -0.192 0.000 1.085 80 L CA 1.042 55.712 54.840 -0.283 0.000 0.755 80 L CB -0.635 41.142 42.059 -0.471 0.000 0.904 80 L HN 0.239 nan 8.230 nan 0.000 0.435 81 A N 0.178 123.064 122.820 0.110 0.000 1.865 81 A HA -0.226 4.092 4.320 -0.005 0.000 0.217 81 A C 2.539 180.128 177.584 0.008 0.000 1.191 81 A CA 1.885 54.019 52.037 0.160 0.000 0.623 81 A CB -0.929 18.193 19.000 0.203 0.000 0.826 81 A HN 0.387 nan 8.150 nan 0.000 0.444 82 A N -0.444 122.375 122.820 -0.003 0.000 1.978 82 A HA -0.064 4.253 4.320 -0.005 0.000 0.220 82 A C 1.946 179.522 177.584 -0.013 0.000 1.170 82 A CA 1.529 53.560 52.037 -0.010 0.000 0.636 82 A CB -0.664 18.329 19.000 -0.012 0.000 0.810 82 A HN 0.495 nan 8.150 nan 0.000 0.448 83 L N -0.744 120.449 121.223 -0.051 0.000 2.622 83 L HA 0.125 4.462 4.340 -0.005 0.000 0.233 83 L C 1.539 178.412 176.870 0.006 0.000 1.156 83 L CA 0.440 55.275 54.840 -0.009 0.000 0.866 83 L CB -0.555 41.420 42.059 -0.140 0.000 0.980 83 L HN 0.585 nan 8.230 nan 0.000 0.448 84 G N 0.169 108.933 108.800 -0.060 0.000 2.198 84 G HA2 -0.274 3.684 3.960 -0.005 0.000 0.257 84 G HA3 -0.274 3.684 3.960 -0.005 0.000 0.257 84 G C 0.305 175.095 174.900 -0.183 0.000 1.042 84 G CA 0.504 45.567 45.100 -0.062 0.000 0.791 84 G HN 0.290 nan 8.290 nan 0.000 0.502 85 T N -0.720 113.602 114.554 -0.387 0.000 2.902 85 T HA 0.685 5.032 4.350 -0.005 0.000 0.280 85 T C 1.041 175.249 174.700 -0.819 0.000 0.992 85 T CA 0.695 62.408 62.100 -0.646 0.000 1.015 85 T CB 1.095 69.405 68.868 -0.930 0.000 1.044 85 T HN 1.118 nan 8.240 nan 0.000 0.520 86 G N 0.777 108.917 108.800 -1.099 0.000 2.461 86 G HA2 0.649 4.606 3.960 -0.005 0.000 0.329 86 G HA3 0.649 4.606 3.960 -0.005 0.000 0.329 86 G C -1.511 172.726 174.900 -1.106 0.000 1.170 86 G CA -0.594 43.703 45.100 -1.339 0.000 0.935 86 G HN 0.560 nan 8.290 nan 0.000 0.492 87 F N -0.204 119.638 119.950 -0.180 0.000 2.493 87 F HA 0.301 4.825 4.527 -0.005 0.000 0.329 87 F C -0.240 175.670 175.800 0.182 0.000 1.126 87 F CA -0.923 57.092 58.000 0.024 0.000 0.937 87 F CB 2.476 41.468 39.000 -0.013 0.000 1.146 87 F HN 0.351 nan 8.300 nan 0.000 0.442 88 D N 3.423 123.960 120.400 0.230 0.000 2.479 88 D HA 0.253 4.890 4.640 -0.005 0.000 0.218 88 D C -0.850 175.465 176.300 0.024 0.000 1.131 88 D CA -0.095 53.982 54.000 0.128 0.000 0.916 88 D CB 0.169 41.010 40.800 0.069 0.000 1.022 88 D HN 0.383 nan 8.370 nan 0.000 0.515 89 C N 2.961 122.263 119.300 0.003 0.000 2.401 89 C HA 0.751 5.208 4.460 -0.005 0.000 0.365 89 C C 1.368 176.272 174.990 -0.143 0.000 1.250 89 C CA -0.572 58.378 59.018 -0.113 0.000 2.131 89 C CB 0.564 28.189 27.740 -0.191 0.000 2.445 89 C HN 0.765 nan 8.230 nan 0.000 0.550 90 A N 1.876 124.609 122.820 -0.145 0.000 2.571 90 A HA 0.560 4.878 4.320 -0.005 0.000 0.274 90 A C 0.493 178.042 177.584 -0.059 0.000 1.196 90 A CA 0.260 52.276 52.037 -0.035 0.000 0.957 90 A CB -0.106 18.886 19.000 -0.013 0.000 1.150 90 A HN 1.079 nan 8.150 nan 0.000 0.539 91 S N -0.927 114.589 115.700 -0.306 0.000 2.615 91 S HA 0.272 4.739 4.470 -0.005 0.000 0.269 91 S C 0.508 174.835 174.600 -0.455 0.000 1.161 91 S CA -0.049 57.960 58.200 -0.318 0.000 0.817 91 S CB 0.468 63.527 63.200 -0.235 0.000 1.131 91 S HN 0.262 nan 8.310 nan 0.000 0.467 92 N N 0.950 119.373 118.700 -0.463 0.000 2.244 92 N HA -0.134 4.604 4.740 -0.005 0.000 0.183 92 N C 1.433 176.803 175.510 -0.233 0.000 1.016 92 N CA 2.165 55.057 53.050 -0.262 0.000 0.866 92 N CB -1.409 36.867 38.487 -0.352 0.000 0.980 92 N HN 0.818 nan 8.380 nan 0.000 0.430 93 T N -0.830 113.555 114.554 -0.281 0.000 2.812 93 T HA 0.012 4.360 4.350 -0.005 0.000 0.264 93 T C 1.721 176.311 174.700 -0.184 0.000 1.042 93 T CA 0.831 62.798 62.100 -0.222 0.000 1.140 93 T CB -0.321 68.423 68.868 -0.206 0.000 0.870 93 T HN 0.239 nan 8.240 nan 0.000 0.445 94 E N 1.042 121.121 120.200 -0.201 0.000 2.110 94 E HA -0.035 4.312 4.350 -0.005 0.000 0.193 94 E C 2.164 178.660 176.600 -0.173 0.000 0.988 94 E CA 1.072 57.356 56.400 -0.192 0.000 0.804 94 E CB -0.372 29.211 29.700 -0.195 0.000 0.745 94 E HN 0.537 nan 8.360 nan 0.000 0.458 95 I N 1.006 121.479 120.570 -0.161 0.000 2.252 95 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 95 I C 2.812 178.919 176.117 -0.017 0.000 1.102 95 I CA 1.134 62.369 61.300 -0.107 0.000 1.385 95 I CB -0.282 37.649 38.000 -0.115 0.000 1.064 95 I HN 0.153 nan 8.210 nan 0.000 0.414 96 Q N 1.199 121.052 119.800 0.089 0.000 2.124 96 Q HA -0.258 4.079 4.340 -0.005 0.000 0.202 96 Q C 2.365 178.347 176.000 -0.031 0.000 0.977 96 Q CA 1.550 57.417 55.803 0.106 0.000 0.850 96 Q CB 0.012 28.779 28.738 0.048 0.000 0.901 96 Q HN 0.366 nan 8.270 nan 0.000 0.429 97 R N -0.538 119.893 120.500 -0.115 0.000 2.062 97 R HA -0.117 4.220 4.340 -0.005 0.000 0.231 97 R C 2.247 178.439 176.300 -0.180 0.000 1.136 97 R CA 1.587 57.576 56.100 -0.186 0.000 0.948 97 R CB -0.194 29.948 30.300 -0.263 0.000 0.845 97 R HN 0.173 nan 8.270 nan 0.000 0.430 98 V N 1.475 121.252 119.914 -0.227 0.000 2.287 98 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 98 V C 2.446 178.419 176.094 -0.201 0.000 1.053 98 V CA 1.714 63.816 62.300 -0.330 0.000 1.027 98 V CB -0.572 31.018 31.823 -0.387 0.000 0.646 98 V HN 0.333 nan 8.190 nan 0.000 0.447 99 R N 0.614 121.045 120.500 -0.115 0.000 2.159 99 R HA -0.091 4.246 4.340 -0.005 0.000 0.237 99 R C 2.361 178.642 176.300 -0.031 0.000 1.131 99 R CA 1.304 57.367 56.100 -0.062 0.000 0.982 99 R CB -1.352 28.923 30.300 -0.041 0.000 0.868 99 R HN 0.601 nan 8.270 nan 0.000 0.453 100 G N 1.477 110.266 108.800 -0.019 0.000 2.422 100 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.218 100 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.218 100 G C 1.345 176.285 174.900 0.067 0.000 1.140 100 G CA 0.493 45.617 45.100 0.040 0.000 0.775 100 G HN 0.493 nan 8.290 nan 0.000 0.545 101 I N -2.429 118.165 120.570 0.040 0.000 3.812 101 I HA 0.502 4.670 4.170 -0.005 0.000 0.319 101 I C 1.371 177.475 176.117 -0.022 0.000 1.353 101 I CA 0.349 61.668 61.300 0.032 0.000 1.170 101 I CB -0.196 37.830 38.000 0.044 0.000 1.057 101 I HN 0.175 nan 8.210 nan 0.000 0.411 102 G N 1.161 109.949 108.800 -0.020 0.000 2.205 102 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.261 102 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.261 102 G C 0.272 175.162 174.900 -0.016 0.000 0.980 102 G CA 0.150 45.239 45.100 -0.018 0.000 0.632 102 G HN 0.341 nan 8.290 nan 0.000 0.533 103 V N 3.840 123.732 119.914 -0.035 0.000 2.599 103 V HA 0.317 4.435 4.120 -0.005 0.000 0.300 103 V C -0.788 175.309 176.094 0.006 0.000 1.034 103 V CA -0.342 61.953 62.300 -0.008 0.000 1.115 103 V CB 0.964 32.758 31.823 -0.049 0.000 0.934 103 V HN 0.343 nan 8.190 nan 0.000 0.485 104 P HA 0.232 nan 4.420 nan 0.000 0.279 104 P C -2.356 174.973 177.300 0.048 0.000 1.239 104 P CA -1.852 61.267 63.100 0.032 0.000 0.789 104 P CB 0.917 32.640 31.700 0.037 0.000 0.933 105 P HA -0.231 nan 4.420 nan 0.000 0.218 105 P C 1.213 178.561 177.300 0.081 0.000 1.154 105 P CA 1.807 64.930 63.100 0.038 0.000 0.872 105 P CB -0.119 31.593 31.700 0.020 0.000 0.790 106 E N -0.169 120.084 120.200 0.088 0.000 2.171 106 E HA -0.187 4.160 4.350 -0.005 0.000 0.197 106 E C 1.436 178.150 176.600 0.189 0.000 0.997 106 E CA 1.169 57.641 56.400 0.119 0.000 0.810 106 E CB -0.703 29.058 29.700 0.102 0.000 0.738 106 E HN 0.356 nan 8.360 nan 0.000 0.467 107 K N 0.241 120.751 120.400 0.183 0.000 2.505 107 K HA 0.163 4.480 4.320 -0.005 0.000 0.192 107 K C -0.085 176.752 176.600 0.396 0.000 1.025 107 K CA 0.126 56.550 56.287 0.228 0.000 1.086 107 K CB 0.184 32.737 32.500 0.089 0.000 0.840 107 K HN 0.153 nan 8.250 nan 0.000 0.514 108 I N 1.172 121.943 120.570 0.336 0.000 2.493 108 I HA 0.335 4.502 4.170 -0.005 0.000 0.298 108 I C -0.315 175.922 176.117 0.199 0.000 0.998 108 I CA -0.905 60.572 61.300 0.296 0.000 1.137 108 I CB 1.859 39.938 38.000 0.132 0.000 1.310 108 I HN -0.137 nan 8.210 nan 0.000 0.445 109 I N 5.415 126.070 120.570 0.141 0.000 2.439 109 I HA 0.148 4.315 4.170 -0.005 0.000 0.285 109 I C -1.027 175.128 176.117 0.063 0.000 1.021 109 I CA -0.755 60.536 61.300 -0.014 0.000 1.091 109 I CB 1.626 39.477 38.000 -0.248 0.000 1.242 109 I HN 0.486 nan 8.210 nan 0.000 0.439 110 Y N 6.546 126.805 120.300 -0.068 0.000 2.530 110 Y HA 0.263 4.810 4.550 -0.005 0.000 0.340 110 Y C 1.086 176.930 175.900 -0.093 0.000 1.247 110 Y CA -1.084 56.974 58.100 -0.069 0.000 1.727 110 Y CB 0.368 38.782 38.460 -0.077 0.000 1.613 110 Y HN 0.630 nan 8.280 nan 0.000 0.464 111 A N 4.056 126.967 122.820 0.152 0.000 2.310 111 A HA -0.012 4.305 4.320 -0.005 0.000 0.230 111 A C 0.786 178.333 177.584 -0.060 0.000 1.294 111 A CA -0.192 51.848 52.037 0.005 0.000 0.898 111 A CB -0.961 18.019 19.000 -0.033 0.000 0.917 111 A HN 0.785 nan 8.150 nan 0.000 0.491 112 N N 0.389 119.100 118.700 0.019 0.000 2.426 112 N HA 0.266 5.003 4.740 -0.005 0.000 0.257 112 N C -2.066 173.280 175.510 -0.273 0.000 1.002 112 N CA -1.915 51.056 53.050 -0.131 0.000 0.942 112 N CB 1.517 40.065 38.487 0.102 0.000 1.112 112 N HN -0.083 nan 8.380 nan 0.000 0.499 113 P HA -0.106 nan 4.420 nan 0.000 0.213 113 P C -0.278 176.962 177.300 -0.100 0.000 1.170 113 P CA 0.888 63.793 63.100 -0.325 0.000 0.902 113 P CB 0.239 31.608 31.700 -0.552 0.000 0.789 114 C N 1.376 120.690 119.300 0.023 0.000 2.168 114 C HA 0.345 4.802 4.460 -0.005 0.000 0.333 114 C C 0.459 175.490 174.990 0.067 0.000 1.106 114 C CA -0.712 58.373 59.018 0.112 0.000 1.574 114 C CB -1.400 26.491 27.740 0.252 0.000 2.055 114 C HN 0.152 nan 8.230 nan 0.000 0.473 115 K N 1.710 122.101 120.400 -0.015 0.000 2.156 115 K HA 0.419 4.736 4.320 -0.005 0.000 0.254 115 K C -0.158 176.465 176.600 0.039 0.000 0.950 115 K CA -0.378 55.911 56.287 0.003 0.000 0.849 115 K CB 1.337 33.704 32.500 -0.222 0.000 1.100 115 K HN 0.660 nan 8.250 nan 0.000 0.434 116 Q N 2.921 122.783 119.800 0.103 0.000 2.313 116 Q HA 0.059 4.396 4.340 -0.005 0.000 0.266 116 Q C 0.619 176.578 176.000 -0.069 0.000 0.989 116 Q CA 0.012 55.779 55.803 -0.060 0.000 0.890 116 Q CB 0.587 29.138 28.738 -0.311 0.000 1.200 116 Q HN 0.676 nan 8.270 nan 0.000 0.396 117 I N 2.492 123.026 120.570 -0.060 0.000 2.143 117 I HA -0.429 3.738 4.170 -0.005 0.000 0.245 117 I C 2.282 178.400 176.117 0.001 0.000 1.068 117 I CA 1.902 63.189 61.300 -0.022 0.000 1.326 117 I CB -0.550 37.437 38.000 -0.023 0.000 1.028 117 I HN 0.811 nan 8.210 nan 0.000 0.412 118 S N -0.212 115.449 115.700 -0.065 0.000 2.419 118 S HA -0.224 4.243 4.470 -0.005 0.000 0.233 118 S C 1.901 176.584 174.600 0.137 0.000 1.016 118 S CA 1.141 59.337 58.200 -0.007 0.000 0.974 118 S CB -0.591 62.562 63.200 -0.078 0.000 0.786 118 S HN 0.461 nan 8.310 nan 0.000 0.492 119 H N 1.813 120.962 119.070 0.131 0.000 2.307 119 H HA 0.230 4.783 4.556 -0.005 0.000 0.303 119 H C 2.263 177.761 175.328 0.283 0.000 1.073 119 H CA 1.176 57.360 56.048 0.226 0.000 1.338 119 H CB -0.804 29.110 29.762 0.253 0.000 1.389 119 H HN 0.379 nan 8.280 nan 0.000 0.503 120 I N 0.633 121.375 120.570 0.287 0.000 2.236 120 I HA -0.330 3.837 4.170 -0.005 0.000 0.249 120 I C 2.752 178.974 176.117 0.174 0.000 1.102 120 I CA 1.370 62.752 61.300 0.136 0.000 1.365 120 I CB -0.264 37.745 38.000 0.015 0.000 1.051 120 I HN 0.149 nan 8.210 nan 0.000 0.420 121 R N 0.012 120.624 120.500 0.188 0.000 2.075 121 R HA -0.238 4.099 4.340 -0.005 0.000 0.232 121 R C 2.528 178.956 176.300 0.214 0.000 1.126 121 R CA 1.597 57.804 56.100 0.180 0.000 0.963 121 R CB -0.380 30.005 30.300 0.142 0.000 0.858 121 R HN 0.307 nan 8.270 nan 0.000 0.435 122 Y N 0.656 121.040 120.300 0.141 0.000 2.200 122 Y HA -0.117 4.430 4.550 -0.004 0.000 0.290 122 Y C 2.024 177.984 175.900 0.100 0.000 1.137 122 Y CA 1.237 59.403 58.100 0.111 0.000 1.163 122 Y CB -0.594 37.931 38.460 0.108 0.000 0.988 122 Y HN 0.166 nan 8.280 nan 0.000 0.518 123 A N 0.825 123.683 122.820 0.063 0.000 1.865 123 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 123 A C 2.446 180.001 177.584 -0.049 0.000 1.191 123 A CA 2.050 54.069 52.037 -0.029 0.000 0.623 123 A CB -0.969 18.153 19.000 0.203 0.000 0.826 123 A HN 0.538 nan 8.150 nan 0.000 0.444 124 R N -0.369 120.181 120.500 0.084 0.000 2.094 124 R HA -0.215 4.122 4.340 -0.005 0.000 0.239 124 R C 1.372 177.736 176.300 0.107 0.000 1.137 124 R CA 2.162 58.441 56.100 0.299 0.000 0.943 124 R CB -0.507 30.077 30.300 0.473 0.000 0.850 124 R HN 0.454 nan 8.270 nan 0.000 0.433 125 D N -0.360 120.053 120.400 0.022 0.000 2.309 125 D HA -0.064 4.573 4.640 -0.005 0.000 0.212 125 D C 1.386 177.618 176.300 -0.114 0.000 0.968 125 D CA 1.036 55.018 54.000 -0.029 0.000 0.882 125 D CB 0.069 40.868 40.800 -0.001 0.000 0.918 125 D HN 0.176 nan 8.370 nan 0.000 0.503 126 S N -1.292 114.275 115.700 -0.223 0.000 2.535 126 S HA 0.302 4.769 4.470 -0.005 0.000 0.214 126 S C 1.589 176.122 174.600 -0.111 0.000 0.980 126 S CA 0.443 58.492 58.200 -0.252 0.000 0.907 126 S CB 0.971 63.876 63.200 -0.491 0.000 0.790 126 S HN 0.410 nan 8.310 nan 0.000 0.510 127 G N 1.117 109.893 108.800 -0.038 0.000 2.157 127 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.239 127 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.239 127 G C 0.068 174.988 174.900 0.033 0.000 0.982 127 G CA -0.065 45.045 45.100 0.017 0.000 0.650 127 G HN 0.395 nan 8.290 nan 0.000 0.527 128 V N 1.857 121.773 119.914 0.003 0.000 2.387 128 V HA 0.307 4.424 4.120 -0.005 0.000 0.260 128 V C 0.595 176.683 176.094 -0.009 0.000 1.054 128 V CA 0.339 62.642 62.300 0.005 0.000 0.967 128 V CB 1.246 33.059 31.823 -0.016 0.000 1.036 128 V HN 0.277 nan 8.190 nan 0.000 0.481 129 D N 2.852 123.278 120.400 0.043 0.000 2.369 129 D HA 0.101 4.739 4.640 -0.005 0.000 0.211 129 D C 0.319 176.633 176.300 0.022 0.000 1.077 129 D CA 0.427 54.472 54.000 0.076 0.000 0.842 129 D CB 1.204 42.111 40.800 0.180 0.000 0.947 129 D HN 0.391 nan 8.370 nan 0.000 0.509 130 V N 2.182 122.099 119.914 0.006 0.000 2.370 130 V HA 0.434 4.551 4.120 -0.005 0.000 0.279 130 V C 0.158 176.239 176.094 -0.021 0.000 1.029 130 V CA -0.215 62.077 62.300 -0.013 0.000 0.870 130 V CB 1.371 33.168 31.823 -0.042 0.000 0.984 130 V HN -0.065 nan 8.190 nan 0.000 0.451 131 M N 3.518 123.095 119.600 -0.038 0.000 2.631 131 M HA 0.594 5.071 4.480 -0.005 0.000 0.288 131 M C -0.176 176.105 176.300 -0.032 0.000 1.260 131 M CA -0.559 54.704 55.300 -0.061 0.000 0.842 131 M CB 2.879 35.377 32.600 -0.170 0.000 1.743 131 M HN 0.666 nan 8.290 nan 0.000 0.461 132 T N -0.983 113.530 114.554 -0.068 0.000 2.937 132 T HA 0.930 5.277 4.350 -0.005 0.000 0.283 132 T C -0.734 173.982 174.700 0.027 0.000 1.012 132 T CA -0.593 61.462 62.100 -0.075 0.000 0.997 132 T CB 1.648 70.411 68.868 -0.175 0.000 1.136 132 T HN 0.702 nan 8.240 nan 0.000 0.551 133 F N -1.085 118.777 119.950 -0.145 0.000 2.770 133 F HA 0.628 5.152 4.527 -0.005 0.000 0.313 133 F C -1.365 174.391 175.800 -0.075 0.000 1.154 133 F CA -0.992 56.938 58.000 -0.117 0.000 0.923 133 F CB 1.046 39.980 39.000 -0.110 0.000 1.301 133 F HN 0.624 nan 8.300 nan 0.000 0.449 134 D N -0.191 120.248 120.400 0.066 0.000 2.615 134 D HA 0.285 4.922 4.640 -0.005 0.000 0.274 134 D C -0.468 175.922 176.300 0.150 0.000 1.512 134 D CA 0.238 54.236 54.000 -0.003 0.000 0.803 134 D CB 0.041 40.852 40.800 0.019 0.000 1.182 134 D HN 1.066 nan 8.370 nan 0.000 0.473 135 C N -1.809 117.653 119.300 0.269 0.000 3.285 135 C HA 0.638 5.095 4.460 -0.005 0.000 0.325 135 C C 1.648 176.723 174.990 0.142 0.000 1.304 135 C CA -0.660 58.468 59.018 0.183 0.000 1.319 135 C CB 1.070 28.892 27.740 0.135 0.000 1.640 135 C HN -0.074 nan 8.230 nan 0.000 0.477 136 V N 1.542 121.491 119.914 0.058 0.000 2.332 136 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 136 V C 2.352 178.418 176.094 -0.047 0.000 1.055 136 V CA 3.028 65.301 62.300 -0.044 0.000 1.038 136 V CB -0.874 30.904 31.823 -0.076 0.000 0.651 136 V HN 1.095 nan 8.190 nan 0.000 0.450 137 D N -0.121 120.281 120.400 0.003 0.000 2.264 137 D HA -0.220 4.417 4.640 -0.005 0.000 0.208 137 D C 1.924 178.211 176.300 -0.021 0.000 0.966 137 D CA 1.103 55.100 54.000 -0.006 0.000 0.864 137 D CB -0.108 40.704 40.800 0.020 0.000 0.933 137 D HN 0.428 nan 8.370 nan 0.000 0.499 138 E N 0.186 120.380 120.200 -0.010 0.000 2.106 138 E HA -0.086 4.261 4.350 -0.005 0.000 0.192 138 E C 2.033 178.561 176.600 -0.120 0.000 0.984 138 E CA 0.863 57.246 56.400 -0.027 0.000 0.806 138 E CB -0.338 29.389 29.700 0.046 0.000 0.750 138 E HN 0.442 nan 8.360 nan 0.000 0.458 139 L N 0.461 121.559 121.223 -0.208 0.000 2.079 139 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 139 L C 2.347 179.115 176.870 -0.170 0.000 1.081 139 L CA 1.650 56.309 54.840 -0.302 0.000 0.752 139 L CB -0.488 41.339 42.059 -0.387 0.000 0.896 139 L HN 0.215 nan 8.230 nan 0.000 0.433 140 E N 0.265 120.397 120.200 -0.112 0.000 2.051 140 E HA -0.240 4.107 4.350 -0.005 0.000 0.192 140 E C 2.177 178.743 176.600 -0.058 0.000 0.991 140 E CA 1.195 57.553 56.400 -0.071 0.000 0.799 140 E CB -0.098 29.575 29.700 -0.044 0.000 0.748 140 E HN 0.450 nan 8.360 nan 0.000 0.449 141 K N 0.668 121.036 120.400 -0.053 0.000 2.063 141 K HA -0.142 4.175 4.320 -0.005 0.000 0.208 141 K C 2.293 178.870 176.600 -0.038 0.000 1.048 141 K CA 1.367 57.631 56.287 -0.038 0.000 0.928 141 K CB -0.231 32.248 32.500 -0.035 0.000 0.713 141 K HN -0.005 nan 8.250 nan 0.000 0.442 142 V N 1.566 121.441 119.914 -0.065 0.000 2.261 142 V HA -0.284 3.833 4.120 -0.005 0.000 0.246 142 V C 2.446 178.525 176.094 -0.025 0.000 1.047 142 V CA 2.071 64.342 62.300 -0.048 0.000 1.015 142 V CB -0.871 30.889 31.823 -0.106 0.000 0.642 142 V HN 0.375 nan 8.190 nan 0.000 0.446 143 A N -0.262 122.525 122.820 -0.055 0.000 1.917 143 A HA -0.305 4.012 4.320 -0.005 0.000 0.219 143 A C 2.211 179.779 177.584 -0.027 0.000 1.182 143 A CA 2.465 54.475 52.037 -0.044 0.000 0.633 143 A CB -0.487 18.481 19.000 -0.054 0.000 0.819 143 A HN 0.500 nan 8.150 nan 0.000 0.448 144 K N -1.171 119.216 120.400 -0.022 0.000 2.305 144 K HA 0.037 4.354 4.320 -0.005 0.000 0.199 144 K C 1.628 178.227 176.600 -0.001 0.000 1.047 144 K CA 1.601 57.880 56.287 -0.013 0.000 0.976 144 K CB 0.075 32.568 32.500 -0.012 0.000 0.765 144 K HN 0.607 nan 8.250 nan 0.000 0.474 145 T N -2.136 112.427 114.554 0.014 0.000 3.019 145 T HA 0.086 4.434 4.350 -0.005 0.000 0.247 145 T C 0.179 174.930 174.700 0.085 0.000 0.992 145 T CA 0.103 62.229 62.100 0.043 0.000 1.036 145 T CB 0.211 69.111 68.868 0.053 0.000 1.063 145 T HN 0.074 nan 8.240 nan 0.000 0.476 146 H N 1.502 120.559 119.070 -0.023 0.000 2.490 146 H HA 0.276 4.829 4.556 -0.005 0.000 0.230 146 H C -2.563 172.747 175.328 -0.030 0.000 1.417 146 H CA -1.631 54.406 56.048 -0.018 0.000 1.449 146 H CB 1.633 31.386 29.762 -0.014 0.000 1.649 146 H HN -0.007 nan 8.280 nan 0.000 0.519 147 P HA -0.131 nan 4.420 nan 0.000 0.214 147 P C 0.639 177.917 177.300 -0.036 0.000 1.163 147 P CA 1.373 64.444 63.100 -0.049 0.000 0.889 147 P CB 0.305 31.966 31.700 -0.065 0.000 0.790 148 K N -0.396 119.943 120.400 -0.101 0.000 2.790 148 K HA 0.327 4.644 4.320 -0.005 0.000 0.229 148 K C 0.286 176.918 176.600 0.053 0.000 1.040 148 K CA -0.373 55.888 56.287 -0.045 0.000 1.211 148 K CB -0.241 32.211 32.500 -0.079 0.000 1.002 148 K HN 0.085 nan 8.250 nan 0.000 0.479 149 A N 1.666 124.599 122.820 0.189 0.000 2.328 149 A HA 0.202 4.519 4.320 -0.005 0.000 0.284 149 A C -0.334 177.331 177.584 0.135 0.000 1.160 149 A CA -0.604 51.623 52.037 0.317 0.000 0.818 149 A CB 0.344 19.606 19.000 0.438 0.000 1.087 149 A HN 0.230 nan 8.150 nan 0.000 0.504 150 K N 2.940 123.407 120.400 0.112 0.000 2.349 150 K HA 0.284 4.601 4.320 -0.005 0.000 0.289 150 K C -0.622 176.012 176.600 0.057 0.000 1.064 150 K CA 0.082 56.420 56.287 0.085 0.000 0.947 150 K CB 0.449 33.004 32.500 0.092 0.000 1.007 150 K HN 0.581 nan 8.250 nan 0.000 0.478 151 M N 3.005 122.647 119.600 0.069 0.000 2.300 151 M HA 0.279 4.756 4.480 -0.005 0.000 0.348 151 M C -0.380 176.023 176.300 0.171 0.000 1.151 151 M CA -0.958 54.425 55.300 0.138 0.000 1.046 151 M CB 1.498 34.165 32.600 0.111 0.000 1.647 151 M HN 0.192 nan 8.290 nan 0.000 0.451 152 V N 4.563 124.536 119.914 0.098 0.000 2.398 152 V HA 0.352 4.469 4.120 -0.005 0.000 0.286 152 V C -0.386 175.468 176.094 -0.400 0.000 1.026 152 V CA -0.933 61.310 62.300 -0.094 0.000 0.868 152 V CB 1.788 33.529 31.823 -0.138 0.000 0.982 152 V HN 0.712 nan 8.190 nan 0.000 0.443 153 L N 6.264 127.164 121.223 -0.538 0.000 2.278 153 L HA 0.466 4.803 4.340 -0.005 0.000 0.287 153 L C 0.256 176.827 176.870 -0.499 0.000 1.072 153 L CA 0.189 54.457 54.840 -0.954 0.000 0.819 153 L CB 0.533 42.226 42.059 -0.610 0.000 1.176 153 L HN 0.723 nan 8.230 nan 0.000 0.435 154 R N 6.509 126.715 120.500 -0.490 0.000 2.254 154 R HA 0.586 4.923 4.340 -0.005 0.000 0.318 154 R C -0.577 175.654 176.300 -0.115 0.000 1.031 154 R CA -0.586 55.378 56.100 -0.226 0.000 0.905 154 R CB 0.579 30.760 30.300 -0.197 0.000 1.050 154 R HN 0.844 nan 8.270 nan 0.000 0.456 155 I N 1.021 121.591 120.570 0.000 0.000 2.707 155 I HA 0.474 4.641 4.170 -0.005 0.000 0.309 155 I C 0.412 176.575 176.117 0.077 0.000 1.001 155 I CA -1.028 60.301 61.300 0.049 0.000 1.129 155 I CB 1.968 40.024 38.000 0.094 0.000 1.308 155 I HN 0.720 nan 8.210 nan 0.000 0.466 156 S N 2.726 118.458 115.700 0.054 0.000 2.632 156 S HA 0.581 5.049 4.470 -0.005 0.000 0.254 156 S C 0.309 174.907 174.600 -0.003 0.000 1.291 156 S CA 0.278 58.500 58.200 0.036 0.000 0.974 156 S CB 0.661 63.875 63.200 0.023 0.000 1.016 156 S HN 1.034 nan 8.310 nan 0.000 0.579 169 K N -0.561 119.752 120.400 -0.144 0.000 2.287 169 K HA 0.366 4.683 4.320 -0.005 0.000 0.199 169 K C 0.201 176.554 176.600 -0.410 0.000 1.061 169 K CA 0.403 56.485 56.287 -0.342 0.000 0.976 169 K CB 0.394 32.589 32.500 -0.509 0.000 0.898 169 K HN 0.407 nan 8.250 nan 0.000 0.492 170 F N -0.170 119.766 119.950 -0.023 0.000 2.603 170 F HA 0.481 5.005 4.527 -0.005 0.000 0.317 170 F C -0.236 175.553 175.800 -0.017 0.000 1.066 170 F CA -0.526 57.460 58.000 -0.022 0.000 0.941 170 F CB 2.675 41.654 39.000 -0.036 0.000 1.291 170 F HN 0.181 nan 8.300 nan 0.000 0.472 171 G N 1.585 110.514 108.800 0.215 0.000 3.383 171 G HA2 0.274 4.232 3.960 -0.005 0.000 0.685 171 G HA3 0.274 4.232 3.960 -0.005 0.000 0.685 171 G C -0.933 174.010 174.900 0.071 0.000 1.104 171 G CA -0.759 44.400 45.100 0.098 0.000 0.957 171 G HN 1.042 nan 8.290 nan 0.000 0.461 172 A N 3.044 125.888 122.820 0.041 0.000 2.440 172 A HA 0.638 4.955 4.320 -0.005 0.000 0.251 172 A C 0.945 178.563 177.584 0.057 0.000 1.089 172 A CA 0.270 52.338 52.037 0.052 0.000 0.779 172 A CB 0.410 19.432 19.000 0.037 0.000 1.022 172 A HN 0.807 nan 8.150 nan 0.000 0.492 173 K N 1.449 121.888 120.400 0.065 0.000 2.258 173 K HA 0.195 4.512 4.320 -0.005 0.000 0.264 173 K C 1.148 177.800 176.600 0.086 0.000 1.007 173 K CA -0.378 55.945 56.287 0.061 0.000 0.941 173 K CB 0.881 33.413 32.500 0.052 0.000 0.966 173 K HN 0.444 nan 8.250 nan 0.000 0.480 174 V N 2.323 122.289 119.914 0.087 0.000 2.332 174 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 174 V C 1.668 177.866 176.094 0.173 0.000 1.055 174 V CA 1.843 64.230 62.300 0.145 0.000 1.038 174 V CB -0.675 31.214 31.823 0.111 0.000 0.651 174 V HN 0.752 nan 8.190 nan 0.000 0.450 175 E N 0.577 120.849 120.200 0.120 0.000 2.209 175 E HA -0.208 4.139 4.350 -0.005 0.000 0.196 175 E C 1.510 178.196 176.600 0.143 0.000 0.993 175 E CA 1.502 57.975 56.400 0.122 0.000 0.819 175 E CB -0.216 29.528 29.700 0.072 0.000 0.745 175 E HN 0.651 nan 8.360 nan 0.000 0.477 176 D N -0.710 119.777 120.400 0.146 0.000 2.349 176 D HA 0.046 4.683 4.640 -0.005 0.000 0.214 176 D C 1.177 177.602 176.300 0.207 0.000 1.063 176 D CA 0.079 54.194 54.000 0.193 0.000 0.847 176 D CB -0.054 40.855 40.800 0.181 0.000 0.933 176 D HN 0.210 nan 8.370 nan 0.000 0.513 177 C N 0.790 120.190 119.300 0.167 0.000 2.446 177 C HA -0.059 4.398 4.460 -0.005 0.000 0.277 177 C C 2.705 177.767 174.990 0.121 0.000 1.275 177 C CA 0.365 59.460 59.018 0.129 0.000 1.727 177 C CB -0.575 27.240 27.740 0.125 0.000 2.010 177 C HN 0.368 nan 8.230 nan 0.000 0.486 178 R N 0.138 120.728 120.500 0.150 0.000 2.080 178 R HA -0.192 4.145 4.340 -0.005 0.000 0.236 178 R C 2.189 178.591 176.300 0.171 0.000 1.137 178 R CA 2.119 58.300 56.100 0.136 0.000 0.943 178 R CB -0.708 29.678 30.300 0.142 0.000 0.846 178 R HN 0.469 nan 8.270 nan 0.000 0.431 179 F N 1.446 121.438 119.950 0.071 0.000 2.126 179 F HA -0.175 4.349 4.527 -0.005 0.000 0.299 179 F C 1.849 177.693 175.800 0.073 0.000 1.096 179 F CA 1.461 59.501 58.000 0.066 0.000 1.255 179 F CB -0.300 38.735 39.000 0.058 0.000 0.997 179 F HN 0.043 nan 8.300 nan 0.000 0.479 180 I N -0.227 120.269 120.570 -0.122 0.000 2.179 180 I HA -0.336 3.832 4.170 -0.005 0.000 0.242 180 I C 2.445 178.483 176.117 -0.132 0.000 1.088 180 I CA 1.396 62.582 61.300 -0.192 0.000 1.357 180 I CB -0.638 37.384 38.000 0.036 0.000 1.051 180 I HN 0.177 nan 8.210 nan 0.000 0.409 181 L N 0.433 121.637 121.223 -0.031 0.000 2.017 181 L HA -0.232 4.105 4.340 -0.005 0.000 0.208 181 L C 2.543 179.492 176.870 0.131 0.000 1.073 181 L CA 1.581 56.424 54.840 0.005 0.000 0.745 181 L CB -0.637 41.452 42.059 0.050 0.000 0.894 181 L HN 0.234 nan 8.230 nan 0.000 0.432 182 E N -0.473 119.769 120.200 0.071 0.000 2.049 182 E HA -0.281 4.066 4.350 -0.005 0.000 0.198 182 E C 2.286 178.879 176.600 -0.013 0.000 1.007 182 E CA 1.305 57.741 56.400 0.060 0.000 0.809 182 E CB -0.130 29.605 29.700 0.059 0.000 0.749 182 E HN 0.452 nan 8.360 nan 0.000 0.450 183 Q N -0.149 119.543 119.800 -0.180 0.000 2.170 183 Q HA -0.123 4.214 4.340 -0.005 0.000 0.203 183 Q C 2.185 178.121 176.000 -0.107 0.000 0.976 183 Q CA 1.345 57.022 55.803 -0.209 0.000 0.858 183 Q CB -0.269 28.208 28.738 -0.434 0.000 0.907 183 Q HN 0.290 nan 8.270 nan 0.000 0.433 184 A N 0.843 123.621 122.820 -0.071 0.000 1.969 184 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 184 A C 2.120 179.797 177.584 0.155 0.000 1.169 184 A CA 1.559 53.573 52.037 -0.039 0.000 0.635 184 A CB -0.195 18.720 19.000 -0.140 0.000 0.810 184 A HN 0.099 nan 8.150 nan 0.000 0.445 185 K N 0.583 121.138 120.400 0.258 0.000 2.001 185 K HA -0.052 4.265 4.320 -0.005 0.000 0.208 185 K C 1.748 178.363 176.600 0.024 0.000 1.048 185 K CA 1.834 58.207 56.287 0.143 0.000 0.932 185 K CB -0.334 32.188 32.500 0.037 0.000 0.715 185 K HN 0.450 nan 8.250 nan 0.000 0.437 186 K N 0.007 120.410 120.400 0.006 0.000 2.280 186 K HA -0.040 4.277 4.320 -0.005 0.000 0.202 186 K C 1.504 178.092 176.600 -0.019 0.000 1.047 186 K CA 0.935 57.214 56.287 -0.013 0.000 0.942 186 K CB -0.016 32.475 32.500 -0.015 0.000 0.739 186 K HN 0.138 nan 8.250 nan 0.000 0.457 187 L N 0.191 121.401 121.223 -0.021 0.000 2.607 187 L HA 0.082 4.419 4.340 -0.005 0.000 0.228 187 L C 0.090 176.947 176.870 -0.021 0.000 1.123 187 L CA -0.255 54.564 54.840 -0.035 0.000 0.890 187 L CB -0.253 41.763 42.059 -0.071 0.000 1.103 187 L HN 0.276 nan 8.230 nan 0.000 0.468 188 N N 1.049 119.751 118.700 0.003 0.000 2.740 188 N HA -0.198 4.540 4.740 -0.005 0.000 0.248 188 N C -0.498 175.033 175.510 0.034 0.000 1.062 188 N CA 0.300 53.356 53.050 0.011 0.000 0.704 188 N CB -0.762 37.718 38.487 -0.012 0.000 0.968 188 N HN 0.067 nan 8.380 nan 0.000 0.547 189 I N 0.436 121.047 120.570 0.069 0.000 2.365 189 I HA 0.133 4.300 4.170 -0.005 0.000 0.291 189 I C 0.706 176.914 176.117 0.153 0.000 1.004 189 I CA -0.338 60.982 61.300 0.033 0.000 1.311 189 I CB 1.081 39.011 38.000 -0.117 0.000 1.401 189 I HN 0.192 nan 8.210 nan 0.000 0.491 190 D N 6.764 127.223 120.400 0.098 0.000 2.508 190 D HA 0.094 4.731 4.640 -0.005 0.000 0.224 190 D C -0.347 176.014 176.300 0.100 0.000 1.171 190 D CA -0.123 53.964 54.000 0.145 0.000 1.006 190 D CB 0.180 41.041 40.800 0.101 0.000 1.073 190 D HN 0.130 nan 8.370 nan 0.000 0.513 191 V N 3.848 123.793 119.914 0.053 0.000 2.415 191 V HA 0.090 4.207 4.120 -0.005 0.000 0.267 191 V C 1.593 177.678 176.094 -0.016 0.000 1.042 191 V CA 0.293 62.525 62.300 -0.113 0.000 1.000 191 V CB 0.661 32.109 31.823 -0.625 0.000 1.015 191 V HN 0.619 nan 8.190 nan 0.000 0.478 192 T N 0.876 115.441 114.554 0.018 0.000 3.145 192 T HA 0.571 4.919 4.350 -0.005 0.000 0.255 192 T C 0.654 175.303 174.700 -0.085 0.000 1.039 192 T CA 0.270 62.392 62.100 0.035 0.000 0.928 192 T CB 0.414 69.332 68.868 0.084 0.000 1.029 192 T HN 1.032 nan 8.240 nan 0.000 0.554 193 G N 0.063 108.800 108.800 -0.105 0.000 2.323 193 G HA2 0.460 4.417 3.960 -0.005 0.000 0.291 193 G HA3 0.460 4.417 3.960 -0.005 0.000 0.291 193 G C -2.118 172.771 174.900 -0.018 0.000 1.278 193 G CA -0.454 44.626 45.100 -0.033 0.000 0.860 193 G HN 0.253 nan 8.290 nan 0.000 0.504 194 V N 0.200 120.181 119.914 0.111 0.000 3.040 194 V HA 0.924 5.041 4.120 -0.005 0.000 0.312 194 V C 0.135 176.164 176.094 -0.109 0.000 1.115 194 V CA 0.071 62.386 62.300 0.025 0.000 0.998 194 V CB 1.861 33.807 31.823 0.204 0.000 1.042 194 V HN 1.799 nan 8.190 nan 0.000 0.433 195 S N 2.165 117.766 115.700 -0.165 0.000 2.596 195 S HA 0.957 5.424 4.470 -0.005 0.000 0.270 195 S C -1.308 173.212 174.600 -0.133 0.000 1.155 195 S CA -0.643 57.392 58.200 -0.274 0.000 0.827 195 S CB 2.504 65.572 63.200 -0.219 0.000 1.130 195 S HN 1.524 nan 8.310 nan 0.000 0.467 196 F N -1.506 118.422 119.950 -0.037 0.000 2.779 196 F HA 0.789 5.313 4.527 -0.005 0.000 0.316 196 F C -1.353 174.453 175.800 0.009 0.000 1.164 196 F CA -0.968 57.015 58.000 -0.028 0.000 0.924 196 F CB 0.778 39.743 39.000 -0.058 0.000 1.348 196 F HN 0.986 nan 8.300 nan 0.000 0.467 197 H N 1.155 120.422 119.070 0.328 0.000 3.128 197 H HA 0.456 5.009 4.556 -0.005 0.000 0.336 197 H C -0.427 174.849 175.328 -0.086 0.000 1.026 197 H CA -0.000 56.130 56.048 0.137 0.000 1.376 197 H CB 2.454 32.261 29.762 0.075 0.000 1.882 197 H HN 0.796 nan 8.280 nan 0.000 0.479 198 V N 2.467 122.191 119.914 -0.316 0.000 2.992 198 V HA 0.471 4.589 4.120 -0.005 0.000 0.250 198 V C 0.995 177.037 176.094 -0.086 0.000 1.090 198 V CA 1.232 63.328 62.300 -0.340 0.000 1.101 198 V CB -0.344 31.010 31.823 -0.781 0.000 0.743 198 V HN 1.055 nan 8.190 nan 0.000 0.468 199 G N 0.851 109.662 108.800 0.018 0.000 2.685 199 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.387 199 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.387 199 G C 0.342 175.279 174.900 0.061 0.000 1.324 199 G CA 0.331 45.559 45.100 0.214 0.000 0.878 199 G HN 1.447 nan 8.290 nan 0.000 0.527 200 S N -1.115 114.648 115.700 0.106 0.000 2.548 200 S HA 0.372 4.839 4.470 -0.005 0.000 0.215 200 S C 1.808 176.440 174.600 0.054 0.000 0.976 200 S CA 1.224 59.482 58.200 0.097 0.000 0.908 200 S CB 0.834 64.122 63.200 0.147 0.000 0.781 200 S HN 2.060 nan 8.310 nan 0.000 0.519 201 G N 1.339 110.144 108.800 0.008 0.000 3.452 201 G HA2 0.361 4.318 3.960 -0.005 0.000 0.258 201 G HA3 0.361 4.318 3.960 -0.005 0.000 0.258 201 G C -0.265 174.624 174.900 -0.019 0.000 1.305 201 G CA -0.430 44.651 45.100 -0.031 0.000 1.514 201 G HN 0.390 nan 8.290 nan 0.000 0.593 202 S N -0.834 114.874 115.700 0.014 0.000 2.462 202 S HA 0.383 4.850 4.470 -0.005 0.000 0.294 202 S C 1.193 175.819 174.600 0.043 0.000 1.144 202 S CA -0.316 57.897 58.200 0.022 0.000 1.088 202 S CB 1.887 65.118 63.200 0.053 0.000 1.009 202 S HN 0.323 nan 8.310 nan 0.000 0.484 203 T N 0.669 115.240 114.554 0.028 0.000 3.023 203 T HA 0.086 4.433 4.350 -0.005 0.000 0.249 203 T C 0.015 174.739 174.700 0.040 0.000 1.050 203 T CA 0.231 62.350 62.100 0.032 0.000 1.088 203 T CB 0.020 68.898 68.868 0.016 0.000 0.946 203 T HN 0.587 nan 8.240 nan 0.000 0.480 204 D N 0.177 120.600 120.400 0.037 0.000 2.649 204 D HA 0.542 5.179 4.640 -0.005 0.000 0.249 204 D C 0.624 176.968 176.300 0.072 0.000 1.112 204 D CA -0.332 53.693 54.000 0.041 0.000 0.850 204 D CB 2.045 42.855 40.800 0.017 0.000 1.399 204 D HN 0.147 nan 8.370 nan 0.000 0.503 205 A N 2.771 125.649 122.820 0.097 0.000 2.167 205 A HA -0.055 4.262 4.320 -0.005 0.000 0.214 205 A C 2.018 179.697 177.584 0.159 0.000 1.151 205 A CA 1.257 53.402 52.037 0.180 0.000 0.735 205 A CB -0.454 18.608 19.000 0.104 0.000 0.802 205 A HN 0.643 nan 8.150 nan 0.000 0.467 206 S N 0.011 115.753 115.700 0.069 0.000 2.387 206 S HA -0.235 4.233 4.470 -0.005 0.000 0.230 206 S C 1.816 176.417 174.600 0.002 0.000 1.035 206 S CA 2.237 60.458 58.200 0.035 0.000 1.014 206 S CB -1.398 61.806 63.200 0.007 0.000 0.836 206 S HN 0.495 nan 8.310 nan 0.000 0.466 207 T N 1.459 115.989 114.554 -0.039 0.000 2.721 207 T HA -0.109 4.239 4.350 -0.005 0.000 0.268 207 T C 1.246 175.775 174.700 -0.285 0.000 1.038 207 T CA 1.844 63.837 62.100 -0.179 0.000 1.145 207 T CB -0.678 68.043 68.868 -0.245 0.000 0.858 207 T HN 0.486 nan 8.240 nan 0.000 0.459 208 F N 1.374 121.210 119.950 -0.190 0.000 2.186 208 F HA 0.073 4.597 4.527 -0.005 0.000 0.299 208 F C 2.625 178.328 175.800 -0.162 0.000 1.090 208 F CA 0.774 58.646 58.000 -0.213 0.000 1.307 208 F CB -0.695 38.264 39.000 -0.068 0.000 1.019 208 F HN 0.131 nan 8.300 nan 0.000 0.489 209 A N -0.626 122.250 122.820 0.093 0.000 1.877 209 A HA -0.264 4.053 4.320 -0.005 0.000 0.216 209 A C 2.058 179.622 177.584 -0.033 0.000 1.186 209 A CA 1.862 53.930 52.037 0.053 0.000 0.620 209 A CB -0.826 18.209 19.000 0.057 0.000 0.822 209 A HN 0.368 nan 8.150 nan 0.000 0.443 210 Q N -0.230 119.519 119.800 -0.085 0.000 2.119 210 Q HA 0.033 4.370 4.340 -0.005 0.000 0.201 210 Q C 2.006 177.905 176.000 -0.168 0.000 0.972 210 Q CA 1.992 57.724 55.803 -0.118 0.000 0.847 210 Q CB -0.581 28.086 28.738 -0.118 0.000 0.903 210 Q HN 0.546 nan 8.270 nan 0.000 0.433 211 A N -0.000 122.633 122.820 -0.311 0.000 1.969 211 A HA -0.098 4.219 4.320 -0.005 0.000 0.218 211 A C 2.062 179.609 177.584 -0.062 0.000 1.169 211 A CA 1.319 53.078 52.037 -0.463 0.000 0.635 211 A CB -0.592 17.562 19.000 -1.410 0.000 0.810 211 A HN 0.477 nan 8.150 nan 0.000 0.445 212 I N -0.959 119.636 120.570 0.041 0.000 2.406 212 I HA -0.152 4.015 4.170 -0.005 0.000 0.249 212 I C 2.800 178.941 176.117 0.040 0.000 1.122 212 I CA 1.238 62.667 61.300 0.215 0.000 1.431 212 I CB -0.186 37.918 38.000 0.174 0.000 1.087 212 I HN 0.440 nan 8.210 nan 0.000 0.424 213 S N 1.022 116.594 115.700 -0.213 0.000 2.356 213 S HA -0.225 4.242 4.470 -0.005 0.000 0.223 213 S C 1.702 176.265 174.600 -0.062 0.000 1.032 213 S CA 1.896 59.799 58.200 -0.496 0.000 1.005 213 S CB -0.255 62.719 63.200 -0.377 0.000 0.867 213 S HN 0.346 nan 8.310 nan 0.000 0.449 214 D N 1.056 121.463 120.400 0.012 0.000 2.149 214 D HA -0.038 4.599 4.640 -0.005 0.000 0.198 214 D C 2.220 178.680 176.300 0.267 0.000 0.990 214 D CA 1.306 55.375 54.000 0.116 0.000 0.839 214 D CB -0.648 40.187 40.800 0.058 0.000 0.948 214 D HN 0.409 nan 8.370 nan 0.000 0.460 215 S N 0.141 116.016 115.700 0.291 0.000 2.399 215 S HA -0.164 4.303 4.470 -0.005 0.000 0.231 215 S C 1.852 176.762 174.600 0.517 0.000 1.022 215 S CA 0.910 59.334 58.200 0.373 0.000 0.983 215 S CB 0.059 63.428 63.200 0.281 0.000 0.803 215 S HN 0.141 nan 8.310 nan 0.000 0.480 216 R N 1.253 122.045 120.500 0.487 0.000 2.062 216 R HA -0.022 4.316 4.340 -0.005 0.000 0.231 216 R C 1.831 178.317 176.300 0.311 0.000 1.136 216 R CA 1.411 57.682 56.100 0.285 0.000 0.948 216 R CB -1.059 29.343 30.300 0.170 0.000 0.845 216 R HN 0.346 nan 8.270 nan 0.000 0.430 217 F N 0.289 120.338 119.950 0.165 0.000 2.043 217 F HA -0.253 4.271 4.527 -0.005 0.000 0.297 217 F C 1.924 177.815 175.800 0.151 0.000 1.118 217 F CA 2.157 60.237 58.000 0.134 0.000 1.202 217 F CB -0.624 38.437 39.000 0.102 0.000 0.965 217 F HN -0.088 nan 8.300 nan 0.000 0.482 218 V N -0.402 119.662 119.914 0.251 0.000 2.515 218 V HA -0.276 3.842 4.120 -0.005 0.000 0.250 218 V C 2.175 178.330 176.094 0.102 0.000 1.058 218 V CA 1.735 64.102 62.300 0.111 0.000 1.064 218 V CB -1.000 30.937 31.823 0.190 0.000 0.675 218 V HN 0.386 nan 8.190 nan 0.000 0.461 219 F N 1.364 121.355 119.950 0.068 0.000 2.134 219 F HA -0.188 4.336 4.527 -0.005 0.000 0.299 219 F C 2.218 178.022 175.800 0.007 0.000 1.097 219 F CA 1.938 59.980 58.000 0.071 0.000 1.264 219 F CB -0.219 38.861 39.000 0.135 0.000 1.001 219 F HN 0.234 nan 8.300 nan 0.000 0.479 220 D N -0.245 120.226 120.400 0.119 0.000 2.097 220 D HA -0.197 4.441 4.640 -0.005 0.000 0.197 220 D C 2.438 178.697 176.300 -0.067 0.000 0.984 220 D CA 1.517 55.521 54.000 0.008 0.000 0.826 220 D CB -0.447 40.335 40.800 -0.031 0.000 0.973 220 D HN 0.300 nan 8.370 nan 0.000 0.460 221 M N 0.461 119.977 119.600 -0.141 0.000 2.082 221 M HA -0.107 4.370 4.480 -0.005 0.000 0.258 221 M C 2.403 178.703 176.300 -0.000 0.000 1.069 221 M CA 1.826 57.059 55.300 -0.110 0.000 1.102 221 M CB -0.789 31.717 32.600 -0.156 0.000 1.336 221 M HN 0.037 nan 8.290 nan 0.000 0.404 222 G N -0.502 108.288 108.800 -0.016 0.000 2.446 222 G HA2 -0.221 3.737 3.960 -0.005 0.000 0.217 222 G HA3 -0.221 3.737 3.960 -0.005 0.000 0.217 222 G C 1.506 176.491 174.900 0.142 0.000 1.168 222 G CA 1.615 46.760 45.100 0.075 0.000 0.771 222 G HN 0.368 nan 8.290 nan 0.000 0.551 223 T N -0.058 114.488 114.554 -0.012 0.000 2.788 223 T HA -0.063 4.285 4.350 -0.005 0.000 0.268 223 T C 2.142 176.845 174.700 0.004 0.000 1.044 223 T CA 1.528 63.624 62.100 -0.008 0.000 1.139 223 T CB -0.110 68.745 68.868 -0.022 0.000 0.867 223 T HN 0.560 nan 8.240 nan 0.000 0.454 224 E N 0.181 120.382 120.200 0.002 0.000 2.106 224 E HA -0.081 4.266 4.350 -0.005 0.000 0.192 224 E C 0.907 177.497 176.600 -0.016 0.000 0.984 224 E CA 0.690 57.084 56.400 -0.010 0.000 0.806 224 E CB 0.062 29.750 29.700 -0.021 0.000 0.750 224 E HN 0.262 nan 8.360 nan 0.000 0.458 225 L N 0.486 121.716 121.223 0.012 0.000 2.688 225 L HA 0.201 4.538 4.340 -0.005 0.000 0.234 225 L C 1.218 177.925 176.870 -0.271 0.000 1.192 225 L CA 1.041 55.840 54.840 -0.069 0.000 0.984 225 L CB -0.524 41.566 42.059 0.053 0.000 1.232 225 L HN 0.380 nan 8.230 nan 0.000 0.465 226 G N -0.214 108.483 108.800 -0.171 0.000 2.153 226 G HA2 -0.329 3.629 3.960 -0.005 0.000 0.252 226 G HA3 -0.329 3.629 3.960 -0.005 0.000 0.252 226 G C 0.202 174.957 174.900 -0.241 0.000 0.994 226 G CA -0.144 44.830 45.100 -0.210 0.000 0.698 226 G HN 0.327 nan 8.290 nan 0.000 0.521 227 F N 0.384 120.300 119.950 -0.056 0.000 2.410 227 F HA 0.399 4.923 4.527 -0.005 0.000 0.348 227 F C 0.976 176.733 175.800 -0.071 0.000 1.106 227 F CA -0.788 57.177 58.000 -0.059 0.000 1.163 227 F CB 1.023 39.981 39.000 -0.070 0.000 1.129 227 F HN 0.041 nan 8.300 nan 0.000 0.516 228 N N 4.667 123.471 118.700 0.173 0.000 2.819 228 N HA 0.031 4.768 4.740 -0.005 0.000 0.284 228 N C -0.802 174.786 175.510 0.130 0.000 1.196 228 N CA -0.150 52.959 53.050 0.097 0.000 1.114 228 N CB -0.040 38.484 38.487 0.063 0.000 1.437 228 N HN 0.317 nan 8.380 nan 0.000 0.518 229 M N 3.489 123.065 119.600 -0.040 0.000 2.341 229 M HA 0.074 4.552 4.480 -0.005 0.000 0.336 229 M C 0.467 176.760 176.300 -0.011 0.000 1.489 229 M CA 0.088 55.180 55.300 -0.347 0.000 1.278 229 M CB -0.229 31.702 32.600 -1.114 0.000 1.657 229 M HN 0.476 nan 8.290 nan 0.000 0.455 230 H N 2.437 121.583 119.070 0.127 0.000 3.007 230 H HA 0.502 5.055 4.556 -0.005 0.000 0.251 230 H C -0.706 174.842 175.328 0.367 0.000 1.188 230 H CA -0.215 56.049 56.048 0.359 0.000 1.017 230 H CB 0.320 30.193 29.762 0.186 0.000 1.805 230 H HN 0.541 nan 8.280 nan 0.000 0.659 231 I N 1.726 122.374 120.570 0.130 0.000 2.533 231 I HA 0.280 4.447 4.170 -0.005 0.000 0.290 231 I C -1.387 174.815 176.117 0.141 0.000 1.056 231 I CA -1.200 60.094 61.300 -0.011 0.000 1.057 231 I CB 3.043 40.901 38.000 -0.236 0.000 1.240 231 I HN -0.015 nan 8.210 nan 0.000 0.423 232 L N 6.196 127.387 121.223 -0.054 0.000 2.372 232 L HA 0.529 4.866 4.340 -0.005 0.000 0.274 232 L C -1.120 175.584 176.870 -0.276 0.000 0.988 232 L CA -0.019 54.682 54.840 -0.231 0.000 0.833 232 L CB 1.479 43.208 42.059 -0.551 0.000 1.236 232 L HN 0.444 nan 8.230 nan 0.000 0.410 233 D N 5.037 125.239 120.400 -0.330 0.000 2.349 233 D HA 0.261 4.898 4.640 -0.005 0.000 0.232 233 D C 0.891 176.860 176.300 -0.551 0.000 1.071 233 D CA -0.300 53.511 54.000 -0.316 0.000 0.832 233 D CB 1.244 41.889 40.800 -0.258 0.000 1.086 233 D HN 0.691 nan 8.370 nan 0.000 0.504 234 I N 1.138 121.489 120.570 -0.365 0.000 3.810 234 I HA 0.353 4.520 4.170 -0.005 0.000 0.322 234 I C 1.107 177.285 176.117 0.100 0.000 1.288 234 I CA -0.263 60.789 61.300 -0.412 0.000 1.143 234 I CB -0.238 37.861 38.000 0.165 0.000 1.012 234 I HN 0.463 nan 8.210 nan 0.000 0.423 235 G N 1.333 110.160 108.800 0.045 0.000 2.547 235 G HA2 -0.091 3.867 3.960 -0.005 0.000 0.271 235 G HA3 -0.091 3.867 3.960 -0.005 0.000 0.271 235 G C 0.033 175.059 174.900 0.209 0.000 1.209 235 G CA -0.210 44.970 45.100 0.133 0.000 0.959 235 G HN 0.905 nan 8.290 nan 0.000 0.563 236 G N -3.339 105.337 108.800 -0.207 0.000 3.166 236 G HA2 0.769 4.726 3.960 -0.005 0.000 0.267 236 G HA3 0.769 4.726 3.960 -0.005 0.000 0.267 236 G C 1.009 175.582 174.900 -0.544 0.000 1.256 236 G CA 1.075 46.123 45.100 -0.087 0.000 0.859 236 G HN 2.601 nan 8.290 nan 0.000 0.590 237 G N -1.716 106.983 108.800 -0.169 0.000 2.138 237 G HA2 -0.117 3.841 3.960 -0.005 0.000 0.193 237 G HA3 -0.117 3.841 3.960 -0.005 0.000 0.193 237 G C -0.065 174.811 174.900 -0.040 0.000 0.998 237 G CA -0.058 44.995 45.100 -0.079 0.000 0.668 237 G HN 0.704 nan 8.290 nan 0.000 0.516 238 F N 2.430 122.603 119.950 0.372 0.000 2.420 238 F HA 0.459 4.983 4.527 -0.005 0.000 0.352 238 F C -0.959 175.043 175.800 0.337 0.000 1.108 238 F CA -2.404 55.834 58.000 0.397 0.000 1.162 238 F CB 0.841 40.112 39.000 0.452 0.000 1.118 238 F HN -0.102 nan 8.300 nan 0.000 0.510 239 P HA -0.005 nan 4.420 nan 0.000 0.265 239 P C 0.379 177.782 177.300 0.172 0.000 1.187 239 P CA 0.244 63.508 63.100 0.273 0.000 0.766 239 P CB 0.890 32.733 31.700 0.238 0.000 0.820 240 G N 0.799 109.641 108.800 0.069 0.000 3.377 240 G HA2 0.190 4.147 3.960 -0.005 0.000 0.257 240 G HA3 0.190 4.147 3.960 -0.005 0.000 0.257 240 G C 0.199 175.052 174.900 -0.080 0.000 1.038 240 G CA 0.101 45.144 45.100 -0.095 0.000 0.809 240 G HN 0.715 nan 8.290 nan 0.000 0.526 241 T N -2.690 111.863 114.554 -0.002 0.000 2.907 241 T HA 0.447 4.794 4.350 -0.005 0.000 0.292 241 T C 1.085 175.805 174.700 0.033 0.000 1.043 241 T CA -0.795 61.313 62.100 0.013 0.000 1.003 241 T CB 2.094 70.987 68.868 0.043 0.000 1.084 241 T HN 0.186 nan 8.240 nan 0.000 0.483 242 R N 1.109 121.627 120.500 0.030 0.000 2.276 242 R HA 0.055 4.393 4.340 -0.005 0.000 0.203 242 R C 1.361 177.695 176.300 0.056 0.000 1.017 242 R CA 1.112 57.239 56.100 0.045 0.000 1.010 242 R CB -0.450 29.871 30.300 0.034 0.000 0.900 242 R HN 0.799 nan 8.270 nan 0.000 0.469 243 D N 1.862 122.296 120.400 0.057 0.000 2.194 243 D HA -0.086 4.551 4.640 -0.005 0.000 0.204 243 D C 0.410 176.750 176.300 0.067 0.000 0.964 243 D CA 0.521 54.557 54.000 0.060 0.000 0.846 243 D CB -0.083 40.753 40.800 0.060 0.000 0.962 243 D HN 0.263 nan 8.370 nan 0.000 0.490 244 A N 2.411 125.278 122.820 0.078 0.000 2.563 244 A HA 0.102 4.420 4.320 -0.005 0.000 0.256 244 A C -1.350 176.285 177.584 0.085 0.000 1.056 244 A CA -0.708 51.382 52.037 0.088 0.000 0.775 244 A CB 0.044 19.111 19.000 0.111 0.000 0.973 244 A HN 0.077 nan 8.150 nan 0.000 0.516 245 P HA -0.186 nan 4.420 nan 0.000 0.216 245 P C 0.568 177.910 177.300 0.070 0.000 1.167 245 P CA 0.826 63.964 63.100 0.062 0.000 0.933 245 P CB -0.025 31.707 31.700 0.054 0.000 0.793 246 L N -0.553 120.719 121.223 0.082 0.000 2.418 246 L HA 0.092 4.429 4.340 -0.005 0.000 0.274 246 L C 0.469 177.411 176.870 0.119 0.000 1.135 246 L CA 0.186 55.081 54.840 0.091 0.000 0.870 246 L CB -0.348 41.772 42.059 0.103 0.000 1.154 246 L HN -0.237 nan 8.230 nan 0.000 0.462 247 K N 3.144 123.606 120.400 0.103 0.000 2.185 247 K HA 0.091 4.408 4.320 -0.005 0.000 0.271 247 K C 0.645 177.355 176.600 0.182 0.000 1.013 247 K CA -0.074 56.294 56.287 0.135 0.000 0.943 247 K CB 0.526 33.077 32.500 0.085 0.000 0.998 247 K HN 0.443 nan 8.250 nan 0.000 0.468 248 F N 2.281 122.293 119.950 0.103 0.000 2.126 248 F HA -0.171 4.353 4.527 -0.005 0.000 0.299 248 F C 1.112 176.923 175.800 0.018 0.000 1.096 248 F CA 1.867 59.944 58.000 0.129 0.000 1.255 248 F CB 0.048 39.184 39.000 0.226 0.000 0.997 248 F HN 0.743 nan 8.300 nan 0.000 0.479 249 E N -0.150 119.963 120.200 -0.146 0.000 2.268 249 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 249 E C 1.982 178.443 176.600 -0.231 0.000 0.995 249 E CA 1.091 57.310 56.400 -0.301 0.000 0.836 249 E CB -0.288 29.345 29.700 -0.113 0.000 0.763 249 E HN 0.648 nan 8.360 nan 0.000 0.491 250 E N 0.379 120.502 120.200 -0.127 0.000 2.371 250 E HA -0.067 4.280 4.350 -0.005 0.000 0.194 250 E C 1.646 178.167 176.600 -0.131 0.000 1.012 250 E CA 0.307 56.649 56.400 -0.097 0.000 0.860 250 E CB 0.204 29.885 29.700 -0.033 0.000 0.811 250 E HN 0.278 nan 8.360 nan 0.000 0.502 251 I N 0.645 121.104 120.570 -0.184 0.000 2.296 251 I HA -0.067 4.100 4.170 -0.005 0.000 0.242 251 I C 2.558 178.446 176.117 -0.381 0.000 1.087 251 I CA 0.760 61.915 61.300 -0.241 0.000 1.393 251 I CB -0.277 37.618 38.000 -0.174 0.000 1.093 251 I HN 0.106 nan 8.210 nan 0.000 0.421 252 A N 1.214 123.692 122.820 -0.570 0.000 1.940 252 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 252 A C 2.374 179.728 177.584 -0.384 0.000 1.176 252 A CA 2.051 53.711 52.037 -0.628 0.000 0.631 252 A CB -1.461 16.987 19.000 -0.921 0.000 0.814 252 A HN 0.480 nan 8.150 nan 0.000 0.446 253 G N -0.480 108.138 108.800 -0.303 0.000 2.453 253 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.215 253 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.215 253 G C 1.499 176.316 174.900 -0.137 0.000 1.201 253 G CA 1.329 46.313 45.100 -0.192 0.000 0.784 253 G HN 0.356 nan 8.290 nan 0.000 0.545 254 V N 1.089 120.931 119.914 -0.120 0.000 2.490 254 V HA -0.138 3.979 4.120 -0.005 0.000 0.250 254 V C 2.738 178.806 176.094 -0.043 0.000 1.061 254 V CA 1.335 63.600 62.300 -0.058 0.000 1.064 254 V CB -0.354 31.451 31.823 -0.029 0.000 0.670 254 V HN 0.385 nan 8.190 nan 0.000 0.461 255 I N 0.301 120.806 120.570 -0.108 0.000 2.163 255 I HA -0.231 3.936 4.170 -0.005 0.000 0.240 255 I C 2.274 178.361 176.117 -0.050 0.000 1.081 255 I CA 1.911 63.169 61.300 -0.069 0.000 1.353 255 I CB -0.523 37.377 38.000 -0.167 0.000 1.054 255 I HN 0.380 nan 8.210 nan 0.000 0.407 256 N N 0.774 119.408 118.700 -0.109 0.000 2.149 256 N HA -0.201 4.536 4.740 -0.005 0.000 0.188 256 N C 1.520 177.013 175.510 -0.028 0.000 1.019 256 N CA 1.263 54.262 53.050 -0.085 0.000 0.857 256 N CB -0.118 38.291 38.487 -0.129 0.000 0.997 256 N HN 0.296 nan 8.380 nan 0.000 0.426 257 N N 1.009 119.696 118.700 -0.021 0.000 2.028 257 N HA -0.092 4.645 4.740 -0.005 0.000 0.194 257 N C 1.696 177.244 175.510 0.064 0.000 1.050 257 N CA 1.473 54.529 53.050 0.009 0.000 0.848 257 N CB -0.498 37.992 38.487 0.005 0.000 1.038 257 N HN 0.199 nan 8.380 nan 0.000 0.423 258 A N 0.099 122.981 122.820 0.104 0.000 1.978 258 A HA -0.075 4.242 4.320 -0.005 0.000 0.220 258 A C 2.022 179.775 177.584 0.281 0.000 1.170 258 A CA 0.983 53.156 52.037 0.225 0.000 0.636 258 A CB -0.658 18.457 19.000 0.193 0.000 0.810 258 A HN 0.246 nan 8.150 nan 0.000 0.448 259 L N -0.502 120.817 121.223 0.160 0.000 2.376 259 L HA -0.035 4.302 4.340 -0.005 0.000 0.219 259 L C 2.101 179.071 176.870 0.166 0.000 1.133 259 L CA 2.095 57.028 54.840 0.155 0.000 0.816 259 L CB -0.285 41.797 42.059 0.038 0.000 0.933 259 L HN 0.658 nan 8.230 nan 0.000 0.449 260 E N -0.949 119.316 120.200 0.108 0.000 2.251 260 E HA -0.156 4.192 4.350 -0.005 0.000 0.194 260 E C 2.106 178.723 176.600 0.029 0.000 0.964 260 E CA 0.293 56.727 56.400 0.058 0.000 0.868 260 E CB 0.017 29.728 29.700 0.019 0.000 0.828 260 E HN 0.346 nan 8.360 nan 0.000 0.481 261 K N -0.976 119.434 120.400 0.017 0.000 2.365 261 K HA -0.075 4.242 4.320 -0.005 0.000 0.197 261 K C 0.638 177.024 176.600 -0.357 0.000 1.042 261 K CA 1.144 57.335 56.287 -0.161 0.000 0.987 261 K CB 0.124 32.505 32.500 -0.198 0.000 0.779 261 K HN 0.255 nan 8.250 nan 0.000 0.484 262 H N -2.615 116.520 119.070 0.107 0.000 3.400 262 H HA 0.202 4.755 4.556 -0.005 0.000 0.251 262 H C -0.626 174.642 175.328 -0.101 0.000 1.040 262 H CA -0.050 56.040 56.048 0.070 0.000 1.175 262 H CB 0.734 30.642 29.762 0.243 0.000 1.487 262 H HN -0.028 nan 8.280 nan 0.000 0.505 263 F N 2.607 122.588 119.950 0.053 0.000 2.577 263 F HA 0.295 4.820 4.527 -0.005 0.000 0.342 263 F C -2.437 173.349 175.800 -0.023 0.000 1.479 263 F CA -2.824 55.159 58.000 -0.029 0.000 1.110 263 F CB 0.698 39.647 39.000 -0.085 0.000 1.306 263 F HN -0.105 nan 8.300 nan 0.000 0.554 264 P HA 0.008 nan 4.420 nan 0.000 0.267 264 P C -2.413 174.920 177.300 0.055 0.000 1.195 264 P CA -0.695 62.432 63.100 0.045 0.000 0.773 264 P CB 0.100 31.804 31.700 0.006 0.000 0.837 265 P HA -0.004 nan 4.420 nan 0.000 0.266 265 P C -0.291 177.039 177.300 0.050 0.000 1.180 265 P CA 1.101 64.229 63.100 0.047 0.000 0.765 265 P CB 0.254 31.972 31.700 0.030 0.000 0.806 266 D N 1.431 121.868 120.400 0.062 0.000 2.633 266 D HA 0.039 4.677 4.640 -0.005 0.000 0.198 266 D C 0.563 176.911 176.300 0.080 0.000 1.273 266 D CA -0.398 53.642 54.000 0.068 0.000 0.830 266 D CB 0.929 41.777 40.800 0.081 0.000 1.771 266 D HN 0.070 nan 8.370 nan 0.000 0.547 267 L N 2.839 124.103 121.223 0.068 0.000 2.265 267 L HA -0.068 4.269 4.340 -0.005 0.000 0.215 267 L C 2.202 179.128 176.870 0.092 0.000 1.117 267 L CA 1.069 55.952 54.840 0.071 0.000 0.782 267 L CB -0.017 42.074 42.059 0.053 0.000 0.914 267 L HN 0.240 nan 8.230 nan 0.000 0.441 268 K N -0.561 119.901 120.400 0.104 0.000 2.243 268 K HA -0.005 4.313 4.320 -0.005 0.000 0.201 268 K C 0.460 177.190 176.600 0.217 0.000 1.051 268 K CA 0.132 56.497 56.287 0.130 0.000 0.970 268 K CB 0.147 32.714 32.500 0.111 0.000 0.755 268 K HN -0.016 nan 8.250 nan 0.000 0.465 269 L N 0.931 122.274 121.223 0.201 0.000 2.371 269 L HA 0.177 4.514 4.340 -0.005 0.000 0.272 269 L C -0.809 176.164 176.870 0.172 0.000 1.124 269 L CA 0.786 55.762 54.840 0.226 0.000 0.816 269 L CB 1.366 43.540 42.059 0.191 0.000 1.129 269 L HN -0.098 nan 8.230 nan 0.000 0.448 270 T N 6.259 120.902 114.554 0.149 0.000 2.881 270 T HA 0.549 4.896 4.350 -0.005 0.000 0.291 270 T C -0.369 174.354 174.700 0.039 0.000 0.990 270 T CA -0.199 61.960 62.100 0.099 0.000 0.976 270 T CB 0.796 69.725 68.868 0.102 0.000 0.970 270 T HN 0.434 nan 8.240 nan 0.000 0.438 271 I N 3.991 124.580 120.570 0.032 0.000 2.378 271 I HA 0.639 4.806 4.170 -0.005 0.000 0.291 271 I C 0.050 176.196 176.117 0.048 0.000 0.992 271 I CA -0.956 60.331 61.300 -0.020 0.000 1.154 271 I CB 1.488 39.459 38.000 -0.050 0.000 1.315 271 I HN 0.424 nan 8.210 nan 0.000 0.448 272 V N 3.091 123.019 119.914 0.024 0.000 3.158 272 V HA 1.039 5.156 4.120 -0.005 0.000 0.311 272 V C -0.642 175.530 176.094 0.131 0.000 1.181 272 V CA -0.593 61.788 62.300 0.135 0.000 1.054 272 V CB 1.813 33.691 31.823 0.092 0.000 1.085 272 V HN 0.795 nan 8.190 nan 0.000 0.446 273 A N 0.446 123.422 122.820 0.259 0.000 2.566 273 A HA 0.883 5.201 4.320 -0.005 0.000 0.292 273 A C -0.773 176.970 177.584 0.266 0.000 1.112 273 A CA -0.660 51.558 52.037 0.302 0.000 0.707 273 A CB 1.852 21.176 19.000 0.540 0.000 1.302 273 A HN 0.937 nan 8.150 nan 0.000 0.409 274 E N 1.646 122.016 120.200 0.284 0.000 3.170 274 E HA 0.260 4.608 4.350 -0.005 0.000 0.212 274 E C -2.612 174.159 176.600 0.285 0.000 1.143 274 E CA -1.623 54.911 56.400 0.224 0.000 1.139 274 E CB 1.042 30.853 29.700 0.184 0.000 1.346 274 E HN 0.444 nan 8.360 nan 0.000 0.432 275 P HA 0.082 nan 4.420 nan 0.000 0.280 275 P C 0.130 177.618 177.300 0.313 0.000 1.244 275 P CA 0.106 63.429 63.100 0.372 0.000 0.784 275 P CB 2.195 33.940 31.700 0.074 0.000 0.913 276 G N 4.284 113.293 108.800 0.347 0.000 2.732 276 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.206 276 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.206 276 G C 1.342 176.393 174.900 0.252 0.000 1.253 276 G CA -0.148 45.081 45.100 0.215 0.000 0.796 276 G HN 0.510 nan 8.290 nan 0.000 0.616 277 R N -0.657 119.960 120.500 0.195 0.000 2.148 277 R HA 0.044 4.382 4.340 -0.005 0.000 0.223 277 R C 2.194 178.587 176.300 0.156 0.000 1.088 277 R CA 1.291 57.458 56.100 0.112 0.000 0.985 277 R CB -0.954 29.436 30.300 0.150 0.000 0.880 277 R HN 0.389 nan 8.270 nan 0.000 0.451 278 Y N 1.309 121.701 120.300 0.154 0.000 2.102 278 Y HA -0.319 4.228 4.550 -0.005 0.000 0.280 278 Y C 1.410 177.252 175.900 -0.098 0.000 1.178 278 Y CA 1.795 59.903 58.100 0.013 0.000 1.146 278 Y CB -0.330 38.123 38.460 -0.012 0.000 0.968 278 Y HN 0.005 nan 8.280 nan 0.000 0.504 279 Y N -1.104 119.210 120.300 0.023 0.000 2.516 279 Y HA -0.016 4.531 4.550 -0.005 0.000 0.291 279 Y C 2.073 177.875 175.900 -0.165 0.000 1.131 279 Y CA 1.208 59.232 58.100 -0.126 0.000 1.281 279 Y CB 0.248 38.603 38.460 -0.175 0.000 1.013 279 Y HN 0.197 nan 8.280 nan 0.000 0.554 280 V N -5.689 114.240 119.914 0.025 0.000 3.426 280 V HA 0.458 4.576 4.120 -0.005 0.000 0.279 280 V C 1.862 177.952 176.094 -0.007 0.000 1.544 280 V CA 0.348 62.649 62.300 0.001 0.000 1.017 280 V CB -0.392 31.400 31.823 -0.052 0.000 0.821 280 V HN 0.025 nan 8.190 nan 0.000 0.432 281 A N 2.660 125.458 122.820 -0.037 0.000 1.869 281 A HA -0.235 4.083 4.320 -0.005 0.000 0.218 281 A C 2.442 180.046 177.584 0.034 0.000 1.203 281 A CA 3.225 55.252 52.037 -0.017 0.000 0.638 281 A CB -1.132 17.866 19.000 -0.003 0.000 0.831 281 A HN 1.243 nan 8.150 nan 0.000 0.450 282 S N -0.747 114.958 115.700 0.009 0.000 2.561 282 S HA 0.363 4.830 4.470 -0.005 0.000 0.225 282 S C 1.682 176.320 174.600 0.062 0.000 0.977 282 S CA 0.892 59.109 58.200 0.028 0.000 0.926 282 S CB -0.227 62.960 63.200 -0.021 0.000 0.769 282 S HN 0.905 nan 8.310 nan 0.000 0.533 283 A N 0.226 123.110 122.820 0.106 0.000 2.167 283 A HA 0.413 4.730 4.320 -0.005 0.000 0.214 283 A C 0.225 177.889 177.584 0.133 0.000 1.151 283 A CA 0.184 52.295 52.037 0.124 0.000 0.735 283 A CB -0.343 18.755 19.000 0.163 0.000 0.802 283 A HN 0.495 nan 8.150 nan 0.000 0.467 284 F N -0.415 119.527 119.950 -0.013 0.000 2.458 284 F HA 0.508 5.032 4.527 -0.005 0.000 0.336 284 F C 0.189 176.065 175.800 0.128 0.000 1.114 284 F CA -0.386 57.627 58.000 0.022 0.000 0.987 284 F CB 2.117 41.036 39.000 -0.135 0.000 1.130 284 F HN -0.258 nan 8.300 nan 0.000 0.458 285 T N 4.966 119.684 114.554 0.272 0.000 2.840 285 T HA 0.459 4.807 4.350 -0.005 0.000 0.287 285 T C -1.239 173.622 174.700 0.268 0.000 0.991 285 T CA -0.442 61.796 62.100 0.230 0.000 0.964 285 T CB 1.122 70.051 68.868 0.102 0.000 0.954 285 T HN 0.367 nan 8.240 nan 0.000 0.438 286 L N 3.837 125.186 121.223 0.209 0.000 2.289 286 L HA 0.813 5.150 4.340 -0.005 0.000 0.285 286 L C -0.286 176.529 176.870 -0.092 0.000 1.049 286 L CA -0.348 54.440 54.840 -0.086 0.000 0.804 286 L CB 0.771 42.714 42.059 -0.192 0.000 1.195 286 L HN 0.708 nan 8.230 nan 0.000 0.428 287 A N 5.925 128.502 122.820 -0.405 0.000 2.267 287 A HA 0.667 4.984 4.320 -0.005 0.000 0.315 287 A C -0.789 176.749 177.584 -0.076 0.000 1.297 287 A CA -0.382 51.402 52.037 -0.421 0.000 0.865 287 A CB 0.672 18.876 19.000 -1.326 0.000 1.165 287 A HN 0.868 nan 8.150 nan 0.000 0.513 288 V N 1.003 121.073 119.914 0.259 0.000 2.667 288 V HA 0.601 4.719 4.120 -0.005 0.000 0.308 288 V C -0.233 175.996 176.094 0.226 0.000 1.048 288 V CA -1.037 61.432 62.300 0.282 0.000 0.928 288 V CB 1.599 33.573 31.823 0.252 0.000 1.004 288 V HN 0.849 nan 8.190 nan 0.000 0.444 289 N N 2.063 120.689 118.700 -0.124 0.000 2.426 289 N HA 0.508 5.245 4.740 -0.005 0.000 0.275 289 N C -0.652 174.719 175.510 -0.231 0.000 1.019 289 N CA -0.684 52.025 53.050 -0.568 0.000 0.941 289 N CB 1.738 39.615 38.487 -1.016 0.000 1.123 289 N HN 0.739 nan 8.380 nan 0.000 0.486 290 V N 5.968 125.773 119.914 -0.181 0.000 2.450 290 V HA 0.001 4.118 4.120 -0.005 0.000 0.281 290 V C 1.439 177.520 176.094 -0.022 0.000 1.019 290 V CA 0.292 62.584 62.300 -0.013 0.000 1.062 290 V CB -0.074 31.770 31.823 0.036 0.000 0.979 290 V HN 0.680 nan 8.190 nan 0.000 0.477 291 I N 2.272 122.870 120.570 0.048 0.000 3.941 291 I HA 0.684 4.851 4.170 -0.005 0.000 0.321 291 I C 0.723 176.862 176.117 0.037 0.000 1.284 291 I CA 0.310 61.623 61.300 0.021 0.000 1.226 291 I CB 0.311 38.326 38.000 0.026 0.000 1.045 291 I HN 0.550 nan 8.210 nan 0.000 0.420 292 A N 1.021 123.909 122.820 0.113 0.000 2.605 292 A HA 0.707 5.024 4.320 -0.005 0.000 0.294 292 A C -1.245 176.450 177.584 0.186 0.000 1.062 292 A CA -0.662 51.401 52.037 0.044 0.000 0.682 292 A CB 1.770 20.664 19.000 -0.176 0.000 1.278 292 A HN 0.163 nan 8.150 nan 0.000 0.410 293 K N 0.468 120.919 120.400 0.085 0.000 2.466 293 K HA 0.745 5.062 4.320 -0.005 0.000 0.260 293 K C -1.613 174.982 176.600 -0.008 0.000 1.011 293 K CA -0.600 55.746 56.287 0.097 0.000 0.871 293 K CB 1.943 34.520 32.500 0.128 0.000 1.404 293 K HN 0.701 nan 8.250 nan 0.000 0.450 294 K N 1.303 121.670 120.400 -0.055 0.000 2.543 294 K HA 0.348 4.665 4.320 -0.005 0.000 0.255 294 K C -1.434 175.008 176.600 -0.264 0.000 0.934 294 K CA -0.841 55.373 56.287 -0.123 0.000 0.810 294 K CB 2.362 34.813 32.500 -0.081 0.000 1.315 294 K HN 0.261 nan 8.250 nan 0.000 0.433 295 V N 0.862 120.567 119.914 -0.348 0.000 2.881 295 V HA 0.710 4.827 4.120 -0.005 0.000 0.316 295 V C 0.099 175.932 176.094 -0.435 0.000 1.070 295 V CA -0.521 61.391 62.300 -0.647 0.000 0.976 295 V CB 1.843 33.270 31.823 -0.660 0.000 1.038 295 V HN 0.994 nan 8.190 nan 0.000 0.446 310 N N -0.495 118.198 118.700 -0.012 0.000 3.278 310 N HA 0.786 5.523 4.740 -0.005 0.000 0.307 310 N C -1.583 174.061 175.510 0.223 0.000 1.551 310 N CA -0.385 52.708 53.050 0.072 0.000 0.794 310 N CB 1.668 40.153 38.487 -0.004 0.000 1.770 310 N HN 1.173 nan 8.380 nan 0.000 0.612 311 A N 0.883 123.828 122.820 0.209 0.000 2.253 311 A HA 0.617 4.934 4.320 -0.005 0.000 0.316 311 A C -0.958 176.762 177.584 0.227 0.000 1.327 311 A CA -0.009 52.148 52.037 0.199 0.000 0.917 311 A CB -0.052 19.025 19.000 0.129 0.000 1.162 311 A HN 0.596 nan 8.150 nan 0.000 0.535 312 Q N 1.861 121.798 119.800 0.229 0.000 3.088 312 Q HA 0.299 4.636 4.340 -0.005 0.000 0.191 312 Q C -1.576 174.500 176.000 0.127 0.000 1.011 312 Q CA 0.001 55.870 55.803 0.110 0.000 1.124 312 Q CB 0.516 29.322 28.738 0.114 0.000 2.015 312 Q HN 1.126 nan 8.270 nan 0.000 0.556 313 S N 2.475 118.148 115.700 -0.046 0.000 2.566 313 S HA 0.919 5.386 4.470 -0.005 0.000 0.298 313 S C -0.856 173.649 174.600 -0.158 0.000 1.083 313 S CA -0.537 57.682 58.200 0.033 0.000 0.978 313 S CB 1.258 64.470 63.200 0.021 0.000 1.073 313 S HN 0.369 nan 8.310 nan 0.000 0.491 314 F N 0.401 120.291 119.950 -0.100 0.000 2.613 314 F HA 0.732 5.256 4.527 -0.005 0.000 0.342 314 F C 0.204 175.876 175.800 -0.213 0.000 1.066 314 F CA -1.284 56.570 58.000 -0.243 0.000 1.002 314 F CB 1.858 40.612 39.000 -0.410 0.000 1.319 314 F HN 0.447 nan 8.300 nan 0.000 0.495 315 M N 1.287 120.784 119.600 -0.173 0.000 2.238 315 M HA 0.363 4.841 4.480 -0.005 0.000 0.278 315 M C -1.941 174.261 176.300 -0.164 0.000 1.040 315 M CA -0.379 54.916 55.300 -0.007 0.000 0.969 315 M CB 2.221 34.869 32.600 0.079 0.000 1.694 315 M HN 0.445 nan 8.290 nan 0.000 0.472 316 Y N 1.300 121.743 120.300 0.238 0.000 2.446 316 Y HA 0.622 5.169 4.550 -0.004 0.000 0.338 316 Y C -1.028 174.937 175.900 0.108 0.000 1.055 316 Y CA -0.676 57.560 58.100 0.227 0.000 1.101 316 Y CB 1.520 40.074 38.460 0.156 0.000 1.221 316 Y HN 0.411 nan 8.280 nan 0.000 0.460 317 Y N 1.531 122.002 120.300 0.285 0.000 2.341 317 Y HA 0.574 5.122 4.550 -0.004 0.000 0.338 317 Y C -0.189 175.793 175.900 0.137 0.000 0.965 317 Y CA -1.387 56.834 58.100 0.202 0.000 1.108 317 Y CB 1.457 39.974 38.460 0.096 0.000 1.180 317 Y HN 0.392 nan 8.280 nan 0.000 0.458 318 V N -0.084 119.946 119.914 0.193 0.000 2.919 318 V HA 0.532 4.650 4.120 -0.005 0.000 0.316 318 V C 0.071 176.219 176.094 0.090 0.000 1.077 318 V CA -1.221 61.147 62.300 0.112 0.000 0.977 318 V CB 2.121 33.992 31.823 0.081 0.000 1.039 318 V HN 0.785 nan 8.190 nan 0.000 0.441 319 N N 0.630 119.370 118.700 0.067 0.000 2.652 319 N HA 0.243 4.980 4.740 -0.005 0.000 0.259 319 N C -0.542 175.022 175.510 0.090 0.000 1.240 319 N CA 0.151 53.245 53.050 0.073 0.000 0.951 319 N CB -0.380 38.141 38.487 0.056 0.000 1.281 319 N HN 0.892 nan 8.380 nan 0.000 0.507 320 D N -1.880 118.569 120.400 0.081 0.000 2.734 320 D HA 0.590 5.228 4.640 -0.005 0.000 0.224 320 D C -0.801 175.536 176.300 0.062 0.000 1.222 320 D CA -0.170 53.901 54.000 0.118 0.000 0.761 320 D CB 1.567 42.461 40.800 0.156 0.000 1.569 320 D HN 0.272 nan 8.370 nan 0.000 0.477 321 G N -0.182 108.713 108.800 0.157 0.000 2.494 321 G HA2 0.371 4.328 3.960 -0.005 0.000 0.308 321 G HA3 0.371 4.328 3.960 -0.005 0.000 0.308 321 G C 1.020 176.049 174.900 0.216 0.000 1.263 321 G CA 0.083 45.221 45.100 0.064 0.000 0.840 321 G HN 0.928 nan 8.290 nan 0.000 0.479 322 V N -1.940 118.048 119.914 0.123 0.000 2.428 322 V HA -0.234 3.883 4.120 -0.005 0.000 0.255 322 V C 1.821 177.896 176.094 -0.031 0.000 1.080 322 V CA 2.186 64.509 62.300 0.039 0.000 1.083 322 V CB -1.133 30.634 31.823 -0.093 0.000 0.665 322 V HN 0.558 nan 8.190 nan 0.000 0.461 323 Y N 1.944 122.293 120.300 0.082 0.000 2.496 323 Y HA 0.599 5.146 4.550 -0.004 0.000 0.313 323 Y C 1.378 177.343 175.900 0.108 0.000 1.184 323 Y CA 0.353 58.505 58.100 0.086 0.000 1.275 323 Y CB -0.087 38.416 38.460 0.071 0.000 1.103 323 Y HN 0.554 nan 8.280 nan 0.000 0.513 324 G N -2.256 106.672 108.800 0.213 0.000 2.827 324 G HA2 0.074 4.031 3.960 -0.005 0.000 0.202 324 G HA3 0.074 4.031 3.960 -0.005 0.000 0.202 324 G C 0.724 175.722 174.900 0.163 0.000 1.185 324 G CA -0.060 45.155 45.100 0.192 0.000 0.920 324 G HN -0.097 nan 8.290 nan 0.000 0.550 325 S N -0.074 115.717 115.700 0.151 0.000 2.428 325 S HA -0.142 4.325 4.470 -0.005 0.000 0.240 325 S C 1.428 175.929 174.600 -0.165 0.000 1.036 325 S CA 1.772 59.998 58.200 0.043 0.000 1.009 325 S CB -0.359 62.833 63.200 -0.014 0.000 0.803 325 S HN 0.340 nan 8.310 nan 0.000 0.486 326 F N 2.053 121.998 119.950 -0.009 0.000 2.660 326 F HA 0.185 4.709 4.527 -0.004 0.000 0.302 326 F C 1.524 177.295 175.800 -0.048 0.000 1.103 326 F CA -0.461 57.501 58.000 -0.063 0.000 1.340 326 F CB -0.622 38.287 39.000 -0.152 0.000 1.048 326 F HN 0.217 nan 8.300 nan 0.000 0.551 327 N N 0.114 118.875 118.700 0.101 0.000 2.443 327 N HA -0.221 4.516 4.740 -0.005 0.000 0.184 327 N C 1.781 177.340 175.510 0.082 0.000 1.037 327 N CA 1.324 54.414 53.050 0.068 0.000 0.896 327 N CB -1.254 37.348 38.487 0.191 0.000 0.959 327 N HN 0.399 nan 8.380 nan 0.000 0.442 328 C N -1.079 118.270 119.300 0.081 0.000 2.422 328 C HA 0.200 4.657 4.460 -0.005 0.000 0.286 328 C C 2.208 177.217 174.990 0.033 0.000 1.412 328 C CA -0.338 58.727 59.018 0.079 0.000 1.786 328 C CB -1.639 26.134 27.740 0.055 0.000 1.835 328 C HN 0.491 nan 8.230 nan 0.000 0.533 329 I N 0.520 121.097 120.570 0.012 0.000 2.546 329 I HA -0.078 4.089 4.170 -0.005 0.000 0.255 329 I C 2.514 178.560 176.117 -0.118 0.000 1.163 329 I CA 1.346 62.635 61.300 -0.019 0.000 1.457 329 I CB -0.152 37.846 38.000 -0.003 0.000 1.092 329 I HN 0.354 nan 8.210 nan 0.000 0.434 330 L N -1.488 119.622 121.223 -0.189 0.000 2.286 330 L HA -0.023 4.314 4.340 -0.005 0.000 0.203 330 L C 2.231 178.886 176.870 -0.358 0.000 1.068 330 L CA 0.785 55.429 54.840 -0.327 0.000 0.811 330 L CB -0.494 41.290 42.059 -0.457 0.000 0.989 330 L HN 0.120 nan 8.230 nan 0.000 0.467 331 Y N -0.582 119.621 120.300 -0.161 0.000 2.314 331 Y HA -0.096 4.451 4.550 -0.005 0.000 0.294 331 Y C 1.744 177.536 175.900 -0.180 0.000 1.119 331 Y CA 0.605 58.606 58.100 -0.165 0.000 1.179 331 Y CB 0.382 38.768 38.460 -0.123 0.000 1.025 331 Y HN 0.085 nan 8.280 nan 0.000 0.541 332 D N -1.839 118.577 120.400 0.026 0.000 2.479 332 D HA 0.057 4.694 4.640 -0.005 0.000 0.218 332 D C -0.129 176.259 176.300 0.147 0.000 1.177 332 D CA 0.168 54.200 54.000 0.053 0.000 0.830 332 D CB -0.171 40.683 40.800 0.090 0.000 1.014 332 D HN 0.232 nan 8.370 nan 0.000 0.503 333 H N -1.495 117.589 119.070 0.023 0.000 3.047 333 H HA -0.189 4.364 4.556 -0.004 0.000 0.263 333 H C 0.329 175.678 175.328 0.035 0.000 1.168 333 H CA 0.820 56.880 56.048 0.021 0.000 1.152 333 H CB -1.962 27.814 29.762 0.022 0.000 1.278 333 H HN 0.300 nan 8.280 nan 0.000 0.339 334 A N 1.153 124.043 122.820 0.117 0.000 2.511 334 A HA 0.403 4.721 4.320 -0.005 0.000 0.242 334 A C 0.833 178.469 177.584 0.086 0.000 1.069 334 A CA 0.379 52.478 52.037 0.103 0.000 0.763 334 A CB 0.489 19.537 19.000 0.081 0.000 1.001 334 A HN 0.196 nan 8.150 nan 0.000 0.498 335 V N 4.041 124.007 119.914 0.087 0.000 2.376 335 V HA 0.506 4.623 4.120 -0.005 0.000 0.287 335 V C 0.205 176.346 176.094 0.080 0.000 1.015 335 V CA -0.605 61.736 62.300 0.068 0.000 0.834 335 V CB 0.625 32.484 31.823 0.060 0.000 1.001 335 V HN 0.951 nan 8.190 nan 0.000 0.428 336 V N 2.466 122.441 119.914 0.102 0.000 2.966 336 V HA 0.738 4.855 4.120 -0.005 0.000 0.317 336 V C -0.188 175.952 176.094 0.076 0.000 1.070 336 V CA -1.041 61.368 62.300 0.181 0.000 1.008 336 V CB 1.806 33.858 31.823 0.382 0.000 1.070 336 V HN 0.849 nan 8.190 nan 0.000 0.457 337 R N 2.356 122.906 120.500 0.084 0.000 2.435 337 R HA 0.481 4.818 4.340 -0.005 0.000 0.308 337 R C -2.852 173.272 176.300 -0.293 0.000 0.975 337 R CA -1.720 54.231 56.100 -0.248 0.000 0.867 337 R CB 2.087 32.283 30.300 -0.172 0.000 1.171 337 R HN 0.631 nan 8.270 nan 0.000 0.470 338 P HA 0.061 nan 4.420 nan 0.000 0.271 338 P C -0.961 176.144 177.300 -0.325 0.000 1.216 338 P CA -0.373 62.320 63.100 -0.678 0.000 0.771 338 P CB 1.111 32.648 31.700 -0.272 0.000 0.864 339 L N 6.065 127.040 121.223 -0.414 0.000 2.446 339 L HA 0.479 4.816 4.340 -0.005 0.000 0.268 339 L C -2.685 174.095 176.870 -0.150 0.000 0.975 339 L CA -2.417 52.317 54.840 -0.178 0.000 0.848 339 L CB 1.896 43.871 42.059 -0.141 0.000 1.225 339 L HN 0.153 nan 8.230 nan 0.000 0.410 340 P HA 0.052 nan 4.420 nan 0.000 0.265 340 P C -0.207 177.077 177.300 -0.028 0.000 1.193 340 P CA 0.131 63.192 63.100 -0.065 0.000 0.765 340 P CB 0.692 32.358 31.700 -0.057 0.000 0.823 341 Q N 4.143 123.949 119.800 0.011 0.000 2.137 341 Q HA -0.048 4.289 4.340 -0.005 0.000 0.198 341 Q C 0.403 176.416 176.000 0.022 0.000 0.960 341 Q CA 0.864 56.681 55.803 0.023 0.000 0.847 341 Q CB -0.087 28.691 28.738 0.066 0.000 0.915 341 Q HN 0.238 nan 8.270 nan 0.000 0.448 342 R N 2.682 123.201 120.500 0.032 0.000 2.697 342 R HA -0.040 4.297 4.340 -0.005 0.000 0.265 342 R C -0.234 176.071 176.300 0.009 0.000 1.009 342 R CA 0.579 56.694 56.100 0.025 0.000 1.099 342 R CB 0.196 30.509 30.300 0.021 0.000 0.965 342 R HN 0.460 nan 8.270 nan 0.000 0.428 343 E N 3.698 123.903 120.200 0.008 0.000 2.324 343 E HA 0.107 4.454 4.350 -0.005 0.000 0.271 343 E C -2.215 174.384 176.600 -0.001 0.000 1.028 343 E CA -2.010 54.391 56.400 0.002 0.000 0.890 343 E CB 0.254 29.955 29.700 0.002 0.000 1.004 343 E HN 0.267 nan 8.360 nan 0.000 0.431 344 P HA -0.004 nan 4.420 nan 0.000 0.257 344 P C -0.574 176.721 177.300 -0.009 0.000 1.189 344 P CA 0.037 63.130 63.100 -0.010 0.000 0.780 344 P CB -0.038 31.654 31.700 -0.013 0.000 0.772 345 I N 7.161 127.727 120.570 -0.007 0.000 2.692 345 I HA 0.010 4.178 4.170 -0.005 0.000 0.284 345 I C -0.860 175.251 176.117 -0.010 0.000 1.159 345 I CA -1.456 59.841 61.300 -0.005 0.000 1.423 345 I CB -0.257 37.743 38.000 0.000 0.000 1.380 345 I HN 0.416 nan 8.210 nan 0.000 0.580 346 P HA -0.202 nan 4.420 nan 0.000 0.207 346 P C 0.087 177.377 177.300 -0.018 0.000 1.115 346 P CA 1.598 64.691 63.100 -0.012 0.000 0.956 346 P CB 0.112 31.807 31.700 -0.008 0.000 0.774 347 N N -0.072 118.618 118.700 -0.016 0.000 2.839 347 N HA 0.065 4.803 4.740 -0.005 0.000 0.314 347 N C -0.246 175.248 175.510 -0.026 0.000 1.449 347 N CA 0.008 53.044 53.050 -0.023 0.000 1.050 347 N CB -0.015 38.461 38.487 -0.019 0.000 1.364 347 N HN 0.391 nan 8.380 nan 0.000 0.512 348 E N 1.123 121.307 120.200 -0.028 0.000 2.289 348 E HA 0.095 4.442 4.350 -0.005 0.000 0.278 348 E C -0.279 176.281 176.600 -0.067 0.000 1.032 348 E CA -0.495 55.889 56.400 -0.027 0.000 0.854 348 E CB 1.041 30.733 29.700 -0.013 0.000 1.046 348 E HN 0.000 nan 8.360 nan 0.000 0.409 349 K N 3.244 123.588 120.400 -0.094 0.000 2.382 349 K HA 0.148 4.465 4.320 -0.005 0.000 0.275 349 K C -0.983 175.394 176.600 -0.371 0.000 1.009 349 K CA -0.254 55.885 56.287 -0.246 0.000 0.970 349 K CB 0.425 32.748 32.500 -0.296 0.000 0.934 349 K HN 0.309 nan 8.250 nan 0.000 0.479 350 L N 4.285 125.257 121.223 -0.418 0.000 2.362 350 L HA 0.460 4.797 4.340 -0.005 0.000 0.271 350 L C -1.303 175.393 176.870 -0.289 0.000 1.002 350 L CA -0.395 54.300 54.840 -0.242 0.000 0.818 350 L CB 1.309 43.348 42.059 -0.033 0.000 1.298 350 L HN 0.527 nan 8.230 nan 0.000 0.420 351 Y N 1.848 122.220 120.300 0.120 0.000 2.545 351 Y HA 0.601 5.149 4.550 -0.004 0.000 0.348 351 Y C -2.297 173.501 175.900 -0.170 0.000 1.002 351 Y CA -3.024 55.132 58.100 0.093 0.000 1.039 351 Y CB 1.006 39.602 38.460 0.227 0.000 1.271 351 Y HN 0.413 nan 8.280 nan 0.000 0.467 352 P HA 0.124 nan 4.420 nan 0.000 0.267 352 P C -0.610 176.665 177.300 -0.041 0.000 1.209 352 P CA 0.383 63.151 63.100 -0.554 0.000 0.763 352 P CB 1.212 32.614 31.700 -0.496 0.000 0.816 353 S N 1.558 117.278 115.700 0.034 0.000 2.841 353 S HA 0.785 5.252 4.470 -0.005 0.000 0.318 353 S C -0.370 174.341 174.600 0.186 0.000 1.127 353 S CA -0.504 57.836 58.200 0.233 0.000 0.883 353 S CB 1.587 65.055 63.200 0.448 0.000 1.271 353 S HN 0.667 nan 8.310 nan 0.000 0.567 354 S N -0.360 115.486 115.700 0.243 0.000 2.542 354 S HA 0.647 5.115 4.470 -0.005 0.000 0.276 354 S C -1.399 173.266 174.600 0.107 0.000 1.148 354 S CA -0.738 57.514 58.200 0.088 0.000 0.886 354 S CB 0.617 63.876 63.200 0.097 0.000 1.109 354 S HN 0.459 nan 8.310 nan 0.000 0.458 355 V N 1.469 121.298 119.914 -0.142 0.000 2.881 355 V HA 0.774 4.892 4.120 -0.005 0.000 0.316 355 V C -1.078 174.725 176.094 -0.485 0.000 1.070 355 V CA -0.533 61.716 62.300 -0.084 0.000 0.976 355 V CB 1.418 33.238 31.823 -0.005 0.000 1.038 355 V HN 0.977 nan 8.190 nan 0.000 0.446 356 W N 0.047 121.176 121.300 -0.286 0.000 3.107 356 W HA 0.693 5.351 4.660 -0.003 0.000 0.331 356 W C 0.363 176.755 176.519 -0.211 0.000 1.204 356 W CA -0.550 56.597 57.345 -0.329 0.000 1.184 356 W CB 1.603 30.699 29.460 -0.606 0.000 1.421 356 W HN 0.842 nan 8.180 nan 0.000 0.544 357 G N 1.942 110.797 108.800 0.091 0.000 2.572 357 G HA2 0.358 4.316 3.960 -0.005 0.000 0.261 357 G HA3 0.358 4.316 3.960 -0.005 0.000 0.261 357 G C -1.502 173.508 174.900 0.182 0.000 1.197 357 G CA -0.975 44.175 45.100 0.083 0.000 0.870 357 G HN 0.325 nan 8.290 nan 0.000 0.548 358 P HA 0.010 nan 4.420 nan 0.000 0.242 358 P C 0.706 178.066 177.300 0.101 0.000 1.197 358 P CA 0.526 63.712 63.100 0.144 0.000 0.765 358 P CB 0.255 32.014 31.700 0.099 0.000 0.936 359 T N -0.162 114.449 114.554 0.094 0.000 2.909 359 T HA 0.129 4.476 4.350 -0.005 0.000 0.289 359 T C 1.223 175.945 174.700 0.037 0.000 1.005 359 T CA -0.280 61.828 62.100 0.014 0.000 1.084 359 T CB 0.616 69.440 68.868 -0.074 0.000 0.975 359 T HN 0.032 nan 8.240 nan 0.000 0.509 360 C N 2.055 121.344 119.300 -0.019 0.000 2.466 360 C HA 0.013 4.471 4.460 -0.005 0.000 0.283 360 C C 1.228 176.230 174.990 0.021 0.000 1.472 360 C CA -0.273 58.742 59.018 -0.006 0.000 1.765 360 C CB -1.081 26.639 27.740 -0.033 0.000 1.724 360 C HN 0.740 nan 8.230 nan 0.000 0.560 361 D N 0.627 121.052 120.400 0.041 0.000 2.371 361 D HA 0.119 4.756 4.640 -0.005 0.000 0.256 361 D C 1.230 177.627 176.300 0.163 0.000 1.193 361 D CA 0.390 54.454 54.000 0.108 0.000 0.881 361 D CB 1.244 42.164 40.800 0.199 0.000 1.143 361 D HN 0.339 nan 8.370 nan 0.000 0.473 362 G N 3.276 112.159 108.800 0.139 0.000 2.776 362 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.209 362 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.209 362 G C 1.249 176.311 174.900 0.270 0.000 1.145 362 G CA 0.121 45.335 45.100 0.190 0.000 0.791 362 G HN 0.507 nan 8.290 nan 0.000 0.530 363 L N -0.518 120.825 121.223 0.199 0.000 2.513 363 L HA 0.341 4.678 4.340 -0.005 0.000 0.222 363 L C 0.855 177.795 176.870 0.117 0.000 1.096 363 L CA 0.339 55.257 54.840 0.130 0.000 0.857 363 L CB 0.321 42.427 42.059 0.078 0.000 1.026 363 L HN -0.038 nan 8.230 nan 0.000 0.469 364 D N 1.626 122.154 120.400 0.213 0.000 2.662 364 D HA -0.032 4.605 4.640 -0.005 0.000 0.228 364 D C -0.388 175.988 176.300 0.126 0.000 1.093 364 D CA 0.271 54.387 54.000 0.193 0.000 1.075 364 D CB -0.273 40.702 40.800 0.292 0.000 1.122 364 D HN 0.440 nan 8.370 nan 0.000 0.475 365 Q N 1.820 121.563 119.800 -0.096 0.000 2.316 365 Q HA 0.338 4.675 4.340 -0.005 0.000 0.264 365 Q C 0.742 176.473 176.000 -0.448 0.000 0.987 365 Q CA -0.663 54.842 55.803 -0.497 0.000 0.852 365 Q CB 1.575 29.821 28.738 -0.819 0.000 1.287 365 Q HN 0.296 nan 8.270 nan 0.000 0.448 366 I N 2.068 122.310 120.570 -0.546 0.000 2.512 366 I HA 0.084 4.251 4.170 -0.005 0.000 0.247 366 I C 0.116 176.014 176.117 -0.366 0.000 1.094 366 I CA 0.386 61.373 61.300 -0.522 0.000 1.427 366 I CB 0.795 38.304 38.000 -0.818 0.000 1.149 366 I HN 0.298 nan 8.210 nan 0.000 0.438 367 V N 0.591 120.282 119.914 -0.372 0.000 2.680 367 V HA 0.176 4.293 4.120 -0.005 0.000 0.309 367 V C 0.576 176.502 176.094 -0.281 0.000 1.052 367 V CA -0.484 61.684 62.300 -0.219 0.000 0.908 367 V CB 2.325 34.102 31.823 -0.076 0.000 1.001 367 V HN 0.157 nan 8.190 nan 0.000 0.431 368 E N 3.128 123.233 120.200 -0.159 0.000 2.035 368 E HA 0.159 4.506 4.350 -0.005 0.000 0.191 368 E C 1.050 177.633 176.600 -0.028 0.000 0.966 368 E CA 0.493 56.814 56.400 -0.132 0.000 0.823 368 E CB 0.352 30.011 29.700 -0.068 0.000 0.791 368 E HN 0.519 nan 8.360 nan 0.000 0.459 369 R N 0.146 120.677 120.500 0.052 0.000 2.797 369 R HA 0.185 4.522 4.340 -0.005 0.000 0.274 369 R C -2.121 174.294 176.300 0.193 0.000 1.652 369 R CA -0.453 55.697 56.100 0.083 0.000 1.175 369 R CB 0.523 30.860 30.300 0.062 0.000 1.283 369 R HN 0.182 nan 8.270 nan 0.000 0.513 370 Y N 2.886 123.193 120.300 0.012 0.000 2.391 370 Y HA 0.351 4.898 4.550 -0.005 0.000 0.341 370 Y C -1.227 174.704 175.900 0.052 0.000 0.965 370 Y CA -1.188 56.959 58.100 0.078 0.000 1.067 370 Y CB 1.085 39.588 38.460 0.072 0.000 1.199 370 Y HN 0.374 nan 8.280 nan 0.000 0.450 371 Y N 6.225 126.346 120.300 -0.298 0.000 2.537 371 Y HA 0.385 4.932 4.550 -0.004 0.000 0.339 371 Y C -0.345 175.417 175.900 -0.230 0.000 1.066 371 Y CA 0.483 58.464 58.100 -0.198 0.000 1.357 371 Y CB 0.097 38.429 38.460 -0.214 0.000 1.175 371 Y HN 0.427 nan 8.280 nan 0.000 0.525 372 L N 6.116 127.362 121.223 0.039 0.000 2.359 372 L HA 0.594 4.931 4.340 -0.005 0.000 0.256 372 L C -2.374 174.516 176.870 0.033 0.000 1.026 372 L CA -2.436 52.408 54.840 0.006 0.000 0.828 372 L CB 2.843 44.891 42.059 -0.018 0.000 1.406 372 L HN 0.343 nan 8.230 nan 0.000 0.413 373 P HA 0.048 nan 4.420 nan 0.000 0.274 373 P C -1.091 176.190 177.300 -0.033 0.000 1.246 373 P CA -0.406 62.705 63.100 0.018 0.000 0.795 373 P CB 0.683 32.373 31.700 -0.017 0.000 1.006 374 E N 1.394 121.591 120.200 -0.005 0.000 2.417 374 E HA 0.091 4.438 4.350 -0.005 0.000 0.261 374 E C -0.227 176.286 176.600 -0.145 0.000 1.000 374 E CA -0.112 56.100 56.400 -0.313 0.000 0.919 374 E CB 0.191 29.724 29.700 -0.278 0.000 0.955 374 E HN 0.220 nan 8.360 nan 0.000 0.455 375 M N 2.585 122.119 119.600 -0.109 0.000 2.649 375 M HA 0.351 4.828 4.480 -0.005 0.000 0.294 375 M C -0.296 176.068 176.300 0.107 0.000 1.206 375 M CA -0.619 54.643 55.300 -0.063 0.000 0.928 375 M CB 1.626 34.018 32.600 -0.346 0.000 1.571 375 M HN 0.508 nan 8.290 nan 0.000 0.501 376 Q N 0.743 120.585 119.800 0.070 0.000 2.331 376 Q HA 0.429 4.766 4.340 -0.005 0.000 0.272 376 Q C -1.138 174.899 176.000 0.062 0.000 1.062 376 Q CA -0.735 55.122 55.803 0.090 0.000 0.806 376 Q CB 2.856 31.628 28.738 0.056 0.000 1.312 376 Q HN 0.478 nan 8.270 nan 0.000 0.431 377 V N 1.453 121.412 119.914 0.075 0.000 2.726 377 V HA 0.016 4.133 4.120 -0.005 0.000 0.304 377 V C 1.451 177.528 176.094 -0.028 0.000 1.115 377 V CA 2.392 64.710 62.300 0.030 0.000 1.264 377 V CB 0.092 31.930 31.823 0.025 0.000 0.867 377 V HN 1.152 nan 8.190 nan 0.000 0.498 378 G N 3.364 112.104 108.800 -0.100 0.000 2.234 378 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.235 378 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.235 378 G C 0.073 174.825 174.900 -0.246 0.000 0.997 378 G CA 0.168 45.168 45.100 -0.166 0.000 0.623 378 G HN 0.676 nan 8.290 nan 0.000 0.514 379 E N -0.420 119.685 120.200 -0.159 0.000 2.343 379 E HA 0.439 4.787 4.350 -0.005 0.000 0.269 379 E C -0.250 176.243 176.600 -0.177 0.000 1.047 379 E CA -0.757 55.584 56.400 -0.098 0.000 0.874 379 E CB 0.657 30.348 29.700 -0.014 0.000 1.033 379 E HN 0.365 nan 8.360 nan 0.000 0.409 380 W N 2.113 123.416 121.300 0.005 0.000 2.303 380 W HA 0.419 5.076 4.660 -0.004 0.000 0.334 380 W C -0.186 176.300 176.519 -0.055 0.000 1.197 380 W CA -0.339 57.001 57.345 -0.008 0.000 1.262 380 W CB 0.564 30.029 29.460 0.007 0.000 1.153 380 W HN 0.193 nan 8.180 nan 0.000 0.596 381 L N 2.728 124.080 121.223 0.215 0.000 2.408 381 L HA 0.543 4.880 4.340 -0.005 0.000 0.268 381 L C -0.759 176.118 176.870 0.011 0.000 0.986 381 L CA -0.887 53.968 54.840 0.024 0.000 0.820 381 L CB 1.433 43.483 42.059 -0.016 0.000 1.303 381 L HN 0.261 nan 8.230 nan 0.000 0.411 382 L N 2.846 123.962 121.223 -0.179 0.000 2.330 382 L HA 0.567 4.904 4.340 -0.005 0.000 0.271 382 L C -1.397 175.221 176.870 -0.419 0.000 1.013 382 L CA -0.561 54.188 54.840 -0.150 0.000 0.816 382 L CB 2.011 44.015 42.059 -0.090 0.000 1.287 382 L HN 0.381 nan 8.230 nan 0.000 0.435 383 F N 0.252 120.238 119.950 0.059 0.000 2.539 383 F HA 0.372 4.896 4.527 -0.005 0.000 0.328 383 F C 0.143 175.987 175.800 0.073 0.000 1.148 383 F CA -0.626 57.429 58.000 0.091 0.000 0.940 383 F CB 1.713 40.824 39.000 0.184 0.000 1.194 383 F HN 0.400 nan 8.300 nan 0.000 0.438 384 E N 1.580 121.885 120.200 0.175 0.000 2.280 384 E HA 0.305 4.652 4.350 -0.005 0.000 0.264 384 E C -0.979 175.711 176.600 0.151 0.000 1.064 384 E CA -0.782 55.702 56.400 0.141 0.000 0.900 384 E CB 0.685 30.433 29.700 0.080 0.000 1.123 384 E HN 0.466 nan 8.360 nan 0.000 0.418 385 D N 1.288 121.768 120.400 0.133 0.000 2.760 385 D HA -0.157 4.480 4.640 -0.005 0.000 0.244 385 D C -0.474 175.894 176.300 0.113 0.000 1.123 385 D CA 0.712 54.778 54.000 0.109 0.000 0.719 385 D CB -0.438 40.413 40.800 0.084 0.000 1.045 385 D HN 0.371 nan 8.370 nan 0.000 0.426 386 M N -0.562 119.133 119.600 0.158 0.000 3.002 386 M HA 0.273 4.750 4.480 -0.005 0.000 0.398 386 M C 1.557 177.880 176.300 0.038 0.000 1.366 386 M CA 0.029 55.406 55.300 0.128 0.000 0.824 386 M CB 0.930 33.675 32.600 0.241 0.000 1.414 386 M HN 0.162 nan 8.290 nan 0.000 0.501 387 G N 0.119 108.888 108.800 -0.051 0.000 2.921 387 G HA2 0.388 4.345 3.960 -0.005 0.000 0.213 387 G HA3 0.388 4.345 3.960 -0.005 0.000 0.213 387 G C 0.438 175.072 174.900 -0.444 0.000 1.143 387 G CA 0.114 44.966 45.100 -0.414 0.000 0.764 387 G HN 0.476 nan 8.290 nan 0.000 0.542 388 A N 0.097 122.768 122.820 -0.248 0.000 2.252 388 A HA 0.620 4.937 4.320 -0.005 0.000 0.309 388 A C -0.267 177.188 177.584 -0.215 0.000 1.285 388 A CA -0.725 51.121 52.037 -0.319 0.000 0.900 388 A CB -0.420 18.471 19.000 -0.182 0.000 1.157 388 A HN 0.703 nan 8.150 nan 0.000 0.536 389 Y N 1.377 121.618 120.300 -0.098 0.000 3.057 389 Y HA -0.303 4.244 4.550 -0.005 0.000 0.192 389 Y C 1.470 177.318 175.900 -0.087 0.000 1.448 389 Y CA 0.991 59.041 58.100 -0.083 0.000 1.065 389 Y CB -2.001 36.438 38.460 -0.034 0.000 1.369 389 Y HN 0.953 nan 8.280 nan 0.000 0.460 390 T N -4.583 109.937 114.554 -0.057 0.000 3.029 390 T HA 0.476 4.823 4.350 -0.005 0.000 0.256 390 T C 0.385 175.060 174.700 -0.042 0.000 0.914 390 T CA 0.452 62.523 62.100 -0.049 0.000 0.880 390 T CB 0.179 69.001 68.868 -0.077 0.000 1.246 390 T HN 0.541 nan 8.240 nan 0.000 0.523 401 Q N 0.417 120.327 119.800 0.182 0.000 2.306 401 Q HA 0.792 5.129 4.340 -0.005 0.000 0.265 401 Q C 0.434 176.530 176.000 0.161 0.000 1.022 401 Q CA 0.136 56.032 55.803 0.155 0.000 0.853 401 Q CB 2.444 31.249 28.738 0.112 0.000 1.327 401 Q HN 0.249 nan 8.270 nan 0.000 0.449 402 S N 1.335 117.130 115.700 0.160 0.000 3.820 402 S HA -0.149 4.318 4.470 -0.005 0.000 0.628 402 S C -2.391 172.332 174.600 0.205 0.000 2.302 402 S CA 0.354 58.657 58.200 0.172 0.000 3.868 402 S CB -2.001 61.304 63.200 0.174 0.000 0.241 402 S HN 0.885 nan 8.310 nan 0.000 0.946 403 P HA 0.259 nan 4.420 nan 0.000 0.269 403 P C -0.731 176.752 177.300 0.305 0.000 1.215 403 P CA 0.226 63.467 63.100 0.234 0.000 0.780 403 P CB 0.230 31.979 31.700 0.082 0.000 0.898 404 T N 2.476 117.204 114.554 0.290 0.000 2.869 404 T HA 0.354 4.702 4.350 -0.005 0.000 0.295 404 T C 0.530 175.342 174.700 0.187 0.000 0.987 404 T CA -0.046 62.179 62.100 0.208 0.000 1.109 404 T CB 0.024 68.998 68.868 0.177 0.000 0.932 404 T HN 0.152 nan 8.240 nan 0.000 0.518 405 I N 3.017 123.582 120.570 -0.007 0.000 2.359 405 I HA 0.353 4.520 4.170 -0.005 0.000 0.294 405 I C -0.842 174.847 176.117 -0.714 0.000 0.987 405 I CA -0.855 60.349 61.300 -0.159 0.000 1.225 405 I CB 0.925 38.832 38.000 -0.154 0.000 1.366 405 I HN 0.577 nan 8.210 nan 0.000 0.466 406 Y N 5.259 125.328 120.300 -0.385 0.000 2.352 406 Y HA 0.466 5.013 4.550 -0.005 0.000 0.339 406 Y C -0.618 174.950 175.900 -0.553 0.000 0.992 406 Y CA -0.601 57.272 58.100 -0.380 0.000 1.100 406 Y CB 1.298 39.667 38.460 -0.151 0.000 1.192 406 Y HN 0.322 nan 8.280 nan 0.000 0.458 407 Y N 1.827 122.179 120.300 0.088 0.000 2.361 407 Y HA 0.613 5.160 4.550 -0.005 0.000 0.332 407 Y C -0.265 175.640 175.900 0.010 0.000 1.101 407 Y CA -1.169 56.933 58.100 0.003 0.000 1.137 407 Y CB 1.529 39.980 38.460 -0.015 0.000 1.207 407 Y HN 0.368 nan 8.280 nan 0.000 0.463 408 V N 4.843 124.819 119.914 0.103 0.000 2.789 408 V HA 0.839 4.957 4.120 -0.005 0.000 0.311 408 V C -1.123 174.995 176.094 0.040 0.000 1.073 408 V CA -0.650 61.682 62.300 0.054 0.000 0.921 408 V CB 1.897 33.727 31.823 0.013 0.000 1.009 408 V HN 0.765 nan 8.190 nan 0.000 0.426 409 V N 0.000 119.932 119.914 0.029 0.000 2.409 409 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 409 V CA 0.000 62.311 62.300 0.018 0.000 1.235 409 V CB 0.000 31.832 31.823 0.015 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556