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 2fze_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHEGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 N N 1.387 120.076 118.700 -0.018 0.000 2.405 2 N HA 0.336 5.076 4.740 -0.001 0.000 0.260 2 N C -0.603 174.891 175.510 -0.025 0.000 1.152 2 N CA -0.272 52.764 53.050 -0.023 0.000 0.948 2 N CB 0.654 39.129 38.487 -0.021 0.000 1.111 2 N HN 0.506 nan 8.380 nan 0.000 0.485 3 E N 1.152 121.333 120.200 -0.033 0.000 2.250 3 E HA 0.262 4.612 4.350 -0.001 0.000 0.265 3 E C 0.034 176.611 176.600 -0.039 0.000 1.033 3 E CA -0.738 55.644 56.400 -0.031 0.000 0.888 3 E CB 1.608 31.290 29.700 -0.030 0.000 1.151 3 E HN 0.128 nan 8.360 nan 0.000 0.412 4 V N 1.982 121.880 119.914 -0.027 0.000 2.740 4 V HA 0.046 4.165 4.120 -0.001 0.000 0.303 4 V C 0.639 176.707 176.094 -0.043 0.000 1.054 4 V CA 0.340 62.627 62.300 -0.021 0.000 1.106 4 V CB 0.174 31.996 31.823 -0.001 0.000 0.957 4 V HN 0.423 nan 8.190 nan 0.000 0.486 5 I N 5.002 125.538 120.570 -0.057 0.000 2.377 5 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 5 I C 0.138 176.239 176.117 -0.027 0.000 0.987 5 I CA -0.572 60.664 61.300 -0.108 0.000 1.185 5 I CB 1.421 39.251 38.000 -0.283 0.000 1.341 5 I HN 0.522 nan 8.210 nan 0.000 0.455 6 K N 6.160 126.552 120.400 -0.014 0.000 2.263 6 K HA 0.557 4.877 4.320 -0.001 0.000 0.272 6 K C -0.840 175.800 176.600 0.067 0.000 1.033 6 K CA -0.468 55.841 56.287 0.036 0.000 0.884 6 K CB 1.457 33.976 32.500 0.033 0.000 1.107 6 K HN 0.781 nan 8.250 nan 0.000 0.460 7 C N 0.012 119.380 119.300 0.113 0.000 3.316 7 C HA 0.560 5.019 4.460 -0.001 0.000 0.360 7 C C -0.949 174.133 174.990 0.153 0.000 1.560 7 C CA -1.234 57.888 59.018 0.172 0.000 1.229 7 C CB 1.064 28.993 27.740 0.315 0.000 1.823 7 C HN 0.859 nan 8.230 nan 0.000 0.440 8 K N 0.946 121.459 120.400 0.188 0.000 2.118 8 K HA 0.756 5.076 4.320 -0.001 0.000 0.267 8 K C -0.536 176.205 176.600 0.235 0.000 0.991 8 K CA 0.162 56.547 56.287 0.164 0.000 0.916 8 K CB 1.408 34.013 32.500 0.174 0.000 1.041 8 K HN 1.392 nan 8.250 nan 0.000 0.455 9 A N 1.645 124.524 122.820 0.098 0.000 2.604 9 A HA 0.622 4.942 4.320 -0.001 0.000 0.295 9 A C -1.681 175.853 177.584 -0.083 0.000 1.067 9 A CA -0.720 51.389 52.037 0.119 0.000 0.683 9 A CB 1.509 20.487 19.000 -0.037 0.000 1.281 9 A HN 0.715 nan 8.150 nan 0.000 0.407 10 A N 1.316 124.130 122.820 -0.011 0.000 2.391 10 A HA 0.582 4.902 4.320 -0.001 0.000 0.316 10 A C -0.272 177.251 177.584 -0.102 0.000 1.381 10 A CA -0.258 51.703 52.037 -0.128 0.000 0.998 10 A CB -0.407 18.541 19.000 -0.086 0.000 1.147 10 A HN 1.261 nan 8.150 nan 0.000 0.545 11 V N 2.042 121.818 119.914 -0.231 0.000 2.481 11 V HA 0.561 4.681 4.120 -0.001 0.000 0.286 11 V C 0.722 176.586 176.094 -0.384 0.000 1.042 11 V CA -0.173 61.875 62.300 -0.420 0.000 0.928 11 V CB 1.507 32.848 31.823 -0.804 0.000 0.986 11 V HN 0.963 nan 8.190 nan 0.000 0.462 12 A N 3.859 126.499 122.820 -0.299 0.000 2.444 12 A HA 0.387 4.707 4.320 -0.001 0.000 0.332 12 A C 0.259 177.845 177.584 0.003 0.000 1.430 12 A CA -0.502 51.489 52.037 -0.075 0.000 0.975 12 A CB -0.187 18.849 19.000 0.060 0.000 1.147 12 A HN 0.989 nan 8.150 nan 0.000 0.524 13 W N 1.503 122.845 121.300 0.069 0.000 2.402 13 W HA 0.035 4.695 4.660 -0.001 0.000 0.286 13 W C 1.275 177.807 176.519 0.021 0.000 1.221 13 W CA 1.338 58.715 57.345 0.053 0.000 1.257 13 W CB 0.351 29.804 29.460 -0.011 0.000 1.120 13 W HN 0.774 nan 8.180 nan 0.000 0.551 14 E N -1.202 119.034 120.200 0.060 0.000 2.423 14 E HA 0.602 4.952 4.350 -0.001 0.000 0.280 14 E C -1.078 175.033 176.600 -0.815 0.000 1.030 14 E CA -1.134 54.991 56.400 -0.458 0.000 0.812 14 E CB 1.016 30.575 29.700 -0.235 0.000 1.313 14 E HN -0.185 nan 8.360 nan 0.000 0.456 15 A N 0.156 122.190 122.820 -1.311 0.000 2.386 15 A HA 0.553 4.873 4.320 -0.001 0.000 0.248 15 A C 1.237 178.609 177.584 -0.353 0.000 1.082 15 A CA 0.536 52.090 52.037 -0.805 0.000 0.789 15 A CB -0.454 18.148 19.000 -0.664 0.000 1.025 15 A HN 1.610 nan 8.150 nan 0.000 0.490 16 G N 0.157 108.831 108.800 -0.211 0.000 2.168 16 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.263 16 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.263 16 G C 0.159 174.978 174.900 -0.134 0.000 0.977 16 G CA 0.847 45.857 45.100 -0.151 0.000 0.659 16 G HN 0.723 nan 8.290 nan 0.000 0.533 17 K N 0.359 120.674 120.400 -0.142 0.000 2.328 17 K HA 0.580 4.900 4.320 -0.001 0.000 0.246 17 K C -2.339 174.189 176.600 -0.120 0.000 0.955 17 K CA -1.941 54.282 56.287 -0.107 0.000 0.817 17 K CB 2.130 34.582 32.500 -0.079 0.000 1.208 17 K HN 0.102 nan 8.250 nan 0.000 0.432 18 P HA 0.178 nan 4.420 nan 0.000 0.272 18 P C -0.074 177.155 177.300 -0.118 0.000 1.223 18 P CA -0.364 62.655 63.100 -0.135 0.000 0.784 18 P CB 0.604 32.252 31.700 -0.085 0.000 0.923 19 L N 1.077 122.197 121.223 -0.172 0.000 2.483 19 L HA 0.080 4.419 4.340 -0.001 0.000 0.276 19 L C 0.844 177.668 176.870 -0.077 0.000 1.213 19 L CA 0.344 55.107 54.840 -0.128 0.000 0.843 19 L CB -0.075 41.895 42.059 -0.149 0.000 1.107 19 L HN 0.380 nan 8.230 nan 0.000 0.487 20 S N 3.525 119.201 115.700 -0.041 0.000 2.433 20 S HA 0.432 4.902 4.470 -0.001 0.000 0.310 20 S C -0.035 174.532 174.600 -0.054 0.000 1.097 20 S CA -0.646 57.568 58.200 0.023 0.000 1.103 20 S CB 1.078 64.433 63.200 0.260 0.000 0.992 20 S HN 0.251 nan 8.310 nan 0.000 0.469 21 I N 4.421 124.931 120.570 -0.101 0.000 2.494 21 I HA 0.193 4.363 4.170 -0.001 0.000 0.289 21 I C 0.667 176.743 176.117 -0.068 0.000 1.106 21 I CA 0.440 61.632 61.300 -0.180 0.000 1.369 21 I CB -0.447 37.417 38.000 -0.225 0.000 1.410 21 I HN 0.582 nan 8.210 nan 0.000 0.523 22 E N 5.338 125.504 120.200 -0.056 0.000 2.359 22 E HA 0.408 4.758 4.350 -0.001 0.000 0.266 22 E C -0.558 176.055 176.600 0.023 0.000 0.920 22 E CA -0.864 55.554 56.400 0.030 0.000 0.788 22 E CB 2.093 31.854 29.700 0.102 0.000 1.279 22 E HN 0.322 nan 8.360 nan 0.000 0.438 23 E N 1.680 121.914 120.200 0.057 0.000 2.200 23 E HA 0.372 4.722 4.350 -0.001 0.000 0.283 23 E C -0.066 176.577 176.600 0.072 0.000 1.015 23 E CA -0.282 56.155 56.400 0.061 0.000 0.819 23 E CB 0.923 30.659 29.700 0.060 0.000 1.081 23 E HN 0.424 nan 8.360 nan 0.000 0.397 24 I N -0.886 119.725 120.570 0.069 0.000 3.239 24 I HA 0.577 4.747 4.170 -0.001 0.000 0.314 24 I C -0.688 175.486 176.117 0.095 0.000 1.126 24 I CA -1.147 60.197 61.300 0.073 0.000 0.973 24 I CB 2.086 40.102 38.000 0.025 0.000 1.252 24 I HN 0.007 nan 8.210 nan 0.000 0.463 25 E N 1.722 121.990 120.200 0.114 0.000 2.187 25 E HA 0.609 4.959 4.350 -0.001 0.000 0.268 25 E C -1.340 175.362 176.600 0.169 0.000 0.896 25 E CA -0.650 55.817 56.400 0.111 0.000 0.766 25 E CB 2.437 32.189 29.700 0.086 0.000 1.142 25 E HN 0.459 nan 8.360 nan 0.000 0.408 26 V N 2.375 122.378 119.914 0.148 0.000 2.350 26 V HA 0.620 4.739 4.120 -0.001 0.000 0.285 26 V C 0.145 176.275 176.094 0.060 0.000 1.014 26 V CA -1.015 61.391 62.300 0.176 0.000 0.831 26 V CB 1.297 33.266 31.823 0.243 0.000 1.000 26 V HN 0.857 nan 8.190 nan 0.000 0.433 27 A N 8.389 131.223 122.820 0.024 0.000 2.406 27 A HA 0.625 4.944 4.320 -0.001 0.000 0.243 27 A C -1.965 175.611 177.584 -0.014 0.000 1.082 27 A CA -0.956 51.080 52.037 -0.002 0.000 0.786 27 A CB -0.112 18.881 19.000 -0.011 0.000 1.029 27 A HN 0.644 nan 8.150 nan 0.000 0.495 28 P HA 0.239 nan 4.420 nan 0.000 0.272 28 P C -2.750 174.538 177.300 -0.020 0.000 1.230 28 P CA -1.280 61.809 63.100 -0.019 0.000 0.788 28 P CB -0.522 31.165 31.700 -0.020 0.000 0.949 29 P HA 0.185 nan 4.420 nan 0.000 0.271 29 P C 0.164 177.446 177.300 -0.030 0.000 1.220 29 P CA 0.290 63.378 63.100 -0.021 0.000 0.768 29 P CB 0.414 32.107 31.700 -0.013 0.000 0.848 30 K N 1.733 122.113 120.400 -0.032 0.000 2.488 30 K HA 0.578 4.898 4.320 -0.001 0.000 0.255 30 K C 0.361 176.938 176.600 -0.039 0.000 1.036 30 K CA -0.865 55.404 56.287 -0.031 0.000 0.990 30 K CB 0.281 32.765 32.500 -0.026 0.000 1.304 30 K HN 0.423 nan 8.250 nan 0.000 0.505 31 A N 1.428 124.226 122.820 -0.036 0.000 2.567 31 A HA -0.038 4.282 4.320 -0.001 0.000 0.240 31 A C -0.160 177.418 177.584 -0.009 0.000 1.053 31 A CA 0.356 52.351 52.037 -0.071 0.000 0.755 31 A CB -0.501 18.492 19.000 -0.011 0.000 0.978 31 A HN 0.859 nan 8.150 nan 0.000 0.507 32 H N 0.078 119.136 119.070 -0.020 0.000 2.770 32 H HA -0.124 4.431 4.556 -0.001 0.000 0.309 32 H C -0.062 175.249 175.328 -0.028 0.000 1.206 32 H CA 1.630 57.665 56.048 -0.022 0.000 1.147 32 H CB -1.332 28.416 29.762 -0.023 0.000 1.422 32 H HN 0.887 nan 8.280 nan 0.000 0.420 33 E N -0.444 119.767 120.200 0.019 0.000 2.369 33 E HA 0.685 5.035 4.350 -0.001 0.000 0.270 33 E C -0.391 176.211 176.600 0.002 0.000 0.909 33 E CA -1.061 55.342 56.400 0.005 0.000 0.775 33 E CB 3.074 32.764 29.700 -0.018 0.000 1.270 33 E HN -0.028 nan 8.360 nan 0.000 0.445 34 V N 1.607 121.529 119.914 0.012 0.000 2.577 34 V HA 0.382 4.502 4.120 -0.001 0.000 0.303 34 V C -0.563 175.558 176.094 0.045 0.000 1.042 34 V CA -0.761 61.553 62.300 0.024 0.000 0.872 34 V CB 1.875 33.714 31.823 0.028 0.000 0.998 34 V HN 0.532 nan 8.190 nan 0.000 0.423 35 R N 4.368 124.903 120.500 0.059 0.000 2.265 35 R HA 0.729 5.069 4.340 -0.001 0.000 0.319 35 R C -1.175 175.205 176.300 0.134 0.000 1.006 35 R CA -0.325 55.837 56.100 0.103 0.000 0.880 35 R CB 0.857 31.214 30.300 0.095 0.000 1.077 35 R HN 0.711 nan 8.270 nan 0.000 0.454 36 I N 3.609 124.273 120.570 0.157 0.000 2.474 36 I HA 0.281 4.450 4.170 -0.001 0.000 0.294 36 I C -0.264 175.910 176.117 0.094 0.000 1.005 36 I CA -0.903 60.467 61.300 0.116 0.000 1.113 36 I CB 2.062 40.102 38.000 0.066 0.000 1.289 36 I HN 0.467 nan 8.210 nan 0.000 0.436 37 K N 6.742 127.139 120.400 -0.005 0.000 2.267 37 K HA 0.367 4.687 4.320 -0.001 0.000 0.282 37 K C -0.649 175.803 176.600 -0.247 0.000 1.078 37 K CA -0.583 55.503 56.287 -0.336 0.000 0.903 37 K CB 0.623 32.959 32.500 -0.272 0.000 1.111 37 K HN 0.437 nan 8.250 nan 0.000 0.475 38 I N 6.596 126.994 120.570 -0.286 0.000 2.416 38 I HA -0.025 4.145 4.170 -0.001 0.000 0.288 38 I C 1.281 177.265 176.117 -0.222 0.000 1.051 38 I CA -0.057 61.127 61.300 -0.194 0.000 1.375 38 I CB 0.807 38.704 38.000 -0.170 0.000 1.407 38 I HN 0.733 nan 8.210 nan 0.000 0.516 39 I N 4.402 124.879 120.570 -0.154 0.000 2.927 39 I HA 0.210 4.379 4.170 -0.001 0.000 0.268 39 I C 0.933 176.972 176.117 -0.129 0.000 1.153 39 I CA 0.585 61.805 61.300 -0.134 0.000 1.459 39 I CB -0.041 37.908 38.000 -0.085 0.000 1.149 39 I HN 0.601 nan 8.210 nan 0.000 0.443 40 A N -0.350 122.402 122.820 -0.112 0.000 2.574 40 A HA 0.680 4.999 4.320 -0.001 0.000 0.297 40 A C -0.566 176.974 177.584 -0.073 0.000 1.062 40 A CA -0.285 51.695 52.037 -0.095 0.000 0.686 40 A CB 2.004 20.967 19.000 -0.063 0.000 1.285 40 A HN 0.033 nan 8.150 nan 0.000 0.403 41 T N -0.383 114.140 114.554 -0.052 0.000 2.894 41 T HA 0.755 5.105 4.350 -0.001 0.000 0.309 41 T C -0.668 174.053 174.700 0.034 0.000 1.208 41 T CA 0.432 62.543 62.100 0.018 0.000 1.016 41 T CB 1.428 70.367 68.868 0.119 0.000 1.192 41 T HN 2.117 nan 8.240 nan 0.000 0.491 42 A N 2.247 125.095 122.820 0.046 0.000 2.344 42 A HA 0.912 5.232 4.320 -0.001 0.000 0.307 42 A C -0.984 176.640 177.584 0.067 0.000 1.151 42 A CA -0.617 51.429 52.037 0.016 0.000 0.842 42 A CB 1.533 20.516 19.000 -0.029 0.000 1.350 42 A HN 0.771 nan 8.150 nan 0.000 0.459 43 V N -0.174 119.727 119.914 -0.021 0.000 2.513 43 V HA 0.528 4.647 4.120 -0.001 0.000 0.299 43 V C -0.139 175.910 176.094 -0.076 0.000 1.035 43 V CA -0.582 61.689 62.300 -0.049 0.000 0.889 43 V CB 0.988 32.578 31.823 -0.388 0.000 0.988 43 V HN 1.097 nan 8.190 nan 0.000 0.440 44 C N 3.206 122.509 119.300 0.005 0.000 2.667 44 C HA 0.556 5.015 4.460 -0.001 0.000 0.323 44 C C 1.914 177.020 174.990 0.194 0.000 1.214 44 C CA -0.265 58.809 59.018 0.093 0.000 1.721 44 C CB 1.267 29.072 27.740 0.109 0.000 2.275 44 C HN 1.096 nan 8.230 nan 0.000 0.491 45 H N 1.677 120.823 119.070 0.127 0.000 2.394 45 H HA -0.135 4.421 4.556 -0.001 0.000 0.297 45 H C 1.659 177.141 175.328 0.256 0.000 1.113 45 H CA 3.049 59.200 56.048 0.170 0.000 1.277 45 H CB 0.089 29.926 29.762 0.125 0.000 1.370 45 H HN 0.792 nan 8.280 nan 0.000 0.506 46 T N 0.467 115.190 114.554 0.282 0.000 2.759 46 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 46 T C 1.459 176.324 174.700 0.274 0.000 1.042 46 T CA 1.366 63.610 62.100 0.239 0.000 1.140 46 T CB -0.228 68.702 68.868 0.104 0.000 0.864 46 T HN 0.506 nan 8.240 nan 0.000 0.455 47 D N 1.432 122.040 120.400 0.347 0.000 2.097 47 D HA -0.036 4.604 4.640 -0.001 0.000 0.195 47 D C 2.431 178.937 176.300 0.343 0.000 0.989 47 D CA 1.288 55.481 54.000 0.321 0.000 0.827 47 D CB -0.333 40.720 40.800 0.420 0.000 0.966 47 D HN 0.428 nan 8.370 nan 0.000 0.456 48 A N 0.473 123.549 122.820 0.426 0.000 1.930 48 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 48 A C 2.143 179.856 177.584 0.216 0.000 1.175 48 A CA 1.089 53.403 52.037 0.461 0.000 0.627 48 A CB -0.929 18.398 19.000 0.545 0.000 0.815 48 A HN 0.313 nan 8.150 nan 0.000 0.443 49 Y N 1.239 121.511 120.300 -0.047 0.000 2.242 49 Y HA -0.143 4.407 4.550 -0.001 0.000 0.291 49 Y C 2.485 178.402 175.900 0.027 0.000 1.137 49 Y CA 2.136 60.194 58.100 -0.070 0.000 1.181 49 Y CB -0.704 37.666 38.460 -0.150 0.000 0.989 49 Y HN 0.284 nan 8.280 nan 0.000 0.527 50 T N 0.934 115.454 114.554 -0.058 0.000 2.857 50 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 50 T C 1.787 176.460 174.700 -0.045 0.000 1.048 50 T CA 1.295 63.301 62.100 -0.156 0.000 1.139 50 T CB -0.558 68.237 68.868 -0.122 0.000 0.874 50 T HN 0.297 nan 8.240 nan 0.000 0.455 51 L N 2.178 123.406 121.223 0.008 0.000 2.131 51 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 51 L C 2.462 179.367 176.870 0.058 0.000 1.092 51 L CA 1.783 56.675 54.840 0.087 0.000 0.759 51 L CB -0.822 41.215 42.059 -0.038 0.000 0.903 51 L HN 0.307 nan 8.230 nan 0.000 0.435 52 S N -0.958 114.738 115.700 -0.005 0.000 2.474 52 S HA 0.090 4.560 4.470 -0.001 0.000 0.235 52 S C 1.706 176.268 174.600 -0.062 0.000 0.997 52 S CA 0.580 58.751 58.200 -0.048 0.000 0.949 52 S CB -0.704 62.476 63.200 -0.034 0.000 0.766 52 S HN 0.856 nan 8.310 nan 0.000 0.517 53 G N 0.478 109.265 108.800 -0.022 0.000 2.159 53 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.256 53 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.256 53 G C 0.779 175.634 174.900 -0.075 0.000 0.977 53 G CA 0.119 45.216 45.100 -0.004 0.000 0.652 53 G HN 1.321 nan 8.290 nan 0.000 0.531 54 A N -0.396 122.319 122.820 -0.176 0.000 2.208 54 A HA 0.425 4.745 4.320 -0.001 0.000 0.209 54 A C 0.976 178.401 177.584 -0.264 0.000 1.161 54 A CA 1.284 53.231 52.037 -0.148 0.000 0.782 54 A CB 0.031 19.016 19.000 -0.024 0.000 0.816 54 A HN 0.565 nan 8.150 nan 0.000 0.477 55 D N -0.145 119.960 120.400 -0.492 0.000 2.336 55 D HA 0.327 4.967 4.640 -0.001 0.000 0.249 55 D C -1.506 174.739 176.300 -0.093 0.000 1.213 55 D CA -1.997 51.770 54.000 -0.388 0.000 0.870 55 D CB 1.082 41.589 40.800 -0.489 0.000 1.076 55 D HN -0.032 nan 8.370 nan 0.000 0.483 56 P HA -0.181 nan 4.420 nan 0.000 0.217 56 P C 0.188 177.499 177.300 0.018 0.000 1.162 56 P CA 1.319 64.432 63.100 0.022 0.000 0.901 56 P CB 0.172 31.898 31.700 0.044 0.000 0.793 57 E N -0.703 119.507 120.200 0.016 0.000 2.335 57 E HA 0.205 4.555 4.350 -0.001 0.000 0.191 57 E C 0.649 177.244 176.600 -0.010 0.000 1.077 57 E CA -0.422 55.983 56.400 0.008 0.000 1.010 57 E CB -0.310 29.395 29.700 0.008 0.000 1.141 57 E HN 0.157 nan 8.360 nan 0.000 0.452 58 G N 0.643 109.430 108.800 -0.022 0.000 2.320 58 G HA2 0.311 4.271 3.960 -0.001 0.000 0.300 58 G HA3 0.311 4.271 3.960 -0.001 0.000 0.300 58 G C -0.341 174.502 174.900 -0.094 0.000 1.126 58 G CA -0.350 44.696 45.100 -0.092 0.000 0.896 58 G HN 0.149 nan 8.290 nan 0.000 0.436 59 C N 1.657 120.821 119.300 -0.227 0.000 2.529 59 C HA 0.817 5.277 4.460 -0.001 0.000 0.329 59 C C -0.587 174.163 174.990 -0.399 0.000 1.194 59 C CA -0.721 58.225 59.018 -0.120 0.000 1.779 59 C CB 0.868 28.596 27.740 -0.020 0.000 2.322 59 C HN 0.615 nan 8.230 nan 0.000 0.500 60 F N 1.237 121.187 119.950 0.000 0.000 2.593 60 F HA 0.656 5.182 4.527 -0.000 0.000 0.320 60 F C -1.865 173.957 175.800 0.036 0.000 1.060 60 F CA -2.081 55.916 58.000 -0.004 0.000 0.940 60 F CB 0.563 39.562 39.000 -0.002 0.000 1.268 60 F HN 0.391 nan 8.300 nan 0.000 0.475 61 P HA 0.447 nan 4.420 nan 0.000 0.277 61 P C -1.303 175.953 177.300 -0.073 0.000 1.240 61 P CA -0.292 62.877 63.100 0.115 0.000 0.798 61 P CB 2.338 34.051 31.700 0.022 0.000 0.979 62 V N 2.327 122.129 119.914 -0.187 0.000 3.120 62 V HA 0.423 4.543 4.120 -0.001 0.000 0.303 62 V C -1.193 174.740 176.094 -0.268 0.000 1.238 62 V CA -0.997 61.164 62.300 -0.231 0.000 1.008 62 V CB 2.275 33.902 31.823 -0.326 0.000 1.064 62 V HN 0.388 nan 8.190 nan 0.000 0.434 63 I N 6.329 126.754 120.570 -0.241 0.000 2.306 63 I HA 0.356 4.525 4.170 -0.001 0.000 0.288 63 I C 0.217 176.219 176.117 -0.192 0.000 1.036 63 I CA -0.218 60.935 61.300 -0.245 0.000 1.221 63 I CB 1.149 38.879 38.000 -0.449 0.000 1.385 63 I HN 0.485 nan 8.210 nan 0.000 0.472 64 L N 5.172 126.240 121.223 -0.258 0.000 2.540 64 L HA 0.690 5.030 4.340 -0.001 0.000 0.215 64 L C 0.716 177.070 176.870 -0.859 0.000 1.204 64 L CA -0.504 54.008 54.840 -0.546 0.000 0.841 64 L CB 0.222 41.956 42.059 -0.542 0.000 1.420 64 L HN 0.765 nan 8.230 nan 0.000 0.519 65 G N 0.034 108.256 108.800 -0.963 0.000 3.355 65 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.686 65 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.686 65 G C -0.457 174.353 174.900 -0.150 0.000 1.097 65 G CA -0.133 44.283 45.100 -1.140 0.000 0.881 65 G HN 1.062 nan 8.290 nan 0.000 0.550 66 H N 0.139 119.105 119.070 -0.173 0.000 3.367 66 H HA 0.312 4.868 4.556 -0.000 0.000 0.257 66 H C -0.086 175.244 175.328 0.004 0.000 1.201 66 H CA 0.230 56.233 56.048 -0.075 0.000 1.102 66 H CB 0.728 30.388 29.762 -0.170 0.000 1.656 66 H HN 0.539 nan 8.280 nan 0.000 0.662 67 E N 1.318 121.362 120.200 -0.259 0.000 2.256 67 E HA 0.518 4.868 4.350 -0.001 0.000 0.243 67 E C -0.394 176.173 176.600 -0.055 0.000 0.925 67 E CA -0.535 55.771 56.400 -0.156 0.000 0.748 67 E CB 1.654 31.224 29.700 -0.217 0.000 1.206 67 E HN 0.556 nan 8.360 nan 0.000 0.428 68 G N 0.920 109.706 108.800 -0.024 0.000 2.725 68 G HA2 0.814 4.773 3.960 -0.001 0.000 0.288 68 G HA3 0.814 4.773 3.960 -0.001 0.000 0.288 68 G C -1.542 173.344 174.900 -0.024 0.000 1.399 68 G CA -0.562 44.526 45.100 -0.019 0.000 0.859 68 G HN 0.397 nan 8.290 nan 0.000 0.479 69 A N -1.343 121.456 122.820 -0.034 0.000 2.547 69 A HA 1.003 5.323 4.320 -0.001 0.000 0.297 69 A C -0.001 177.558 177.584 -0.043 0.000 1.056 69 A CA 0.301 52.318 52.037 -0.033 0.000 0.688 69 A CB 1.668 20.646 19.000 -0.037 0.000 1.282 69 A HN 2.293 nan 8.150 nan 0.000 0.400 70 G N -0.222 108.558 108.800 -0.034 0.000 2.578 70 G HA2 0.596 4.556 3.960 -0.001 0.000 0.302 70 G HA3 0.596 4.556 3.960 -0.001 0.000 0.302 70 G C -1.673 173.213 174.900 -0.023 0.000 1.243 70 G CA -0.364 44.709 45.100 -0.044 0.000 0.843 70 G HN 0.918 nan 8.290 nan 0.000 0.486 71 I N 0.438 120.996 120.570 -0.021 0.000 2.582 71 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 71 I C -0.139 175.995 176.117 0.028 0.000 1.066 71 I CA -1.125 60.177 61.300 0.004 0.000 1.053 71 I CB 2.393 40.397 38.000 0.006 0.000 1.241 71 I HN 0.182 nan 8.210 nan 0.000 0.421 72 V N 5.301 125.236 119.914 0.035 0.000 2.485 72 V HA -0.029 4.090 4.120 -0.001 0.000 0.287 72 V C 1.277 177.413 176.094 0.071 0.000 1.022 72 V CA 0.397 62.728 62.300 0.051 0.000 1.067 72 V CB 0.753 32.597 31.823 0.036 0.000 0.967 72 V HN 0.864 nan 8.190 nan 0.000 0.479 73 E N 3.363 123.628 120.200 0.108 0.000 2.166 73 E HA 0.022 4.372 4.350 -0.001 0.000 0.192 73 E C 0.629 177.272 176.600 0.072 0.000 0.967 73 E CA 1.055 57.534 56.400 0.130 0.000 0.840 73 E CB 0.780 30.628 29.700 0.247 0.000 0.795 73 E HN 0.853 nan 8.360 nan 0.000 0.470 74 S N -0.703 115.031 115.700 0.057 0.000 2.578 74 S HA 0.479 4.949 4.470 -0.001 0.000 0.272 74 S C -0.647 173.964 174.600 0.019 0.000 1.145 74 S CA -0.464 57.752 58.200 0.027 0.000 0.835 74 S CB 1.433 64.640 63.200 0.013 0.000 1.104 74 S HN 0.157 nan 8.310 nan 0.000 0.458 75 V N -0.419 119.497 119.914 0.002 0.000 2.815 75 V HA 1.027 5.146 4.120 -0.001 0.000 0.314 75 V C 0.627 176.702 176.094 -0.030 0.000 1.064 75 V CA -0.033 62.261 62.300 -0.010 0.000 0.952 75 V CB 1.069 32.883 31.823 -0.015 0.000 1.020 75 V HN 1.433 nan 8.190 nan 0.000 0.439 76 G N 0.944 109.715 108.800 -0.047 0.000 2.543 76 G HA2 0.416 4.375 3.960 -0.001 0.000 0.290 76 G HA3 0.416 4.375 3.960 -0.001 0.000 0.290 76 G C -0.295 174.537 174.900 -0.115 0.000 1.310 76 G CA -0.682 44.377 45.100 -0.069 0.000 1.025 76 G HN 1.049 nan 8.290 nan 0.000 0.502 77 E N -0.717 119.407 120.200 -0.125 0.000 2.465 77 E HA 0.322 4.671 4.350 -0.001 0.000 0.260 77 E C 1.318 177.731 176.600 -0.312 0.000 0.980 77 E CA 1.086 57.394 56.400 -0.154 0.000 0.927 77 E CB 0.080 29.716 29.700 -0.107 0.000 0.934 77 E HN 0.983 nan 8.360 nan 0.000 0.459 78 G N 2.661 111.304 108.800 -0.263 0.000 2.176 78 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 78 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 78 G C 0.096 174.812 174.900 -0.307 0.000 0.979 78 G CA 0.151 45.039 45.100 -0.353 0.000 0.641 78 G HN 0.500 nan 8.290 nan 0.000 0.530 79 V N 1.994 121.772 119.914 -0.227 0.000 2.408 79 V HA 0.557 4.677 4.120 -0.001 0.000 0.267 79 V C 1.387 177.458 176.094 -0.037 0.000 1.047 79 V CA 1.021 63.267 62.300 -0.090 0.000 0.937 79 V CB 1.132 32.916 31.823 -0.066 0.000 0.999 79 V HN 0.715 nan 8.190 nan 0.000 0.472 80 T N 0.617 115.170 114.554 -0.001 0.000 2.954 80 T HA 0.137 4.486 4.350 -0.001 0.000 0.252 80 T C 1.259 175.966 174.700 0.012 0.000 0.983 80 T CA -0.273 61.830 62.100 0.004 0.000 0.941 80 T CB 0.071 68.944 68.868 0.009 0.000 1.141 80 T HN 0.462 nan 8.240 nan 0.000 0.500 81 K N 0.776 121.188 120.400 0.021 0.000 2.366 81 K HA 0.314 4.634 4.320 -0.001 0.000 0.198 81 K C 0.164 176.774 176.600 0.016 0.000 1.044 81 K CA 0.502 56.801 56.287 0.020 0.000 0.973 81 K CB 0.003 32.519 32.500 0.026 0.000 0.767 81 K HN 0.383 nan 8.250 nan 0.000 0.475 82 L N 1.275 122.507 121.223 0.015 0.000 2.370 82 L HA 0.413 4.753 4.340 -0.001 0.000 0.266 82 L C -0.570 176.306 176.870 0.009 0.000 1.002 82 L CA -0.996 53.852 54.840 0.013 0.000 0.818 82 L CB 1.921 43.989 42.059 0.016 0.000 1.325 82 L HN -0.055 nan 8.230 nan 0.000 0.418 83 K N 1.281 121.688 120.400 0.011 0.000 2.533 83 K HA 0.764 5.084 4.320 -0.001 0.000 0.272 83 K C -1.099 175.510 176.600 0.016 0.000 0.985 83 K CA -0.816 55.478 56.287 0.010 0.000 0.876 83 K CB 2.007 34.512 32.500 0.008 0.000 1.452 83 K HN 0.527 nan 8.250 nan 0.000 0.439 84 A N 0.208 123.039 122.820 0.018 0.000 2.567 84 A HA 0.399 4.718 4.320 -0.001 0.000 0.240 84 A C 1.255 178.853 177.584 0.024 0.000 1.053 84 A CA 1.442 53.495 52.037 0.026 0.000 0.755 84 A CB -1.193 17.822 19.000 0.026 0.000 0.978 84 A HN 1.537 nan 8.150 nan 0.000 0.507 85 G N 1.936 110.753 108.800 0.029 0.000 2.254 85 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.225 85 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.225 85 G C -0.014 174.897 174.900 0.018 0.000 1.003 85 G CA 0.196 45.310 45.100 0.023 0.000 0.622 85 G HN 0.817 nan 8.290 nan 0.000 0.507 86 D N 1.984 122.395 120.400 0.018 0.000 2.455 86 D HA 0.429 5.069 4.640 -0.001 0.000 0.241 86 D C 0.614 176.922 176.300 0.013 0.000 1.138 86 D CA 0.798 54.807 54.000 0.014 0.000 0.877 86 D CB 0.930 41.739 40.800 0.014 0.000 1.187 86 D HN 0.163 nan 8.370 nan 0.000 0.451 87 T N 1.459 116.018 114.554 0.010 0.000 2.780 87 T HA 0.459 4.808 4.350 -0.001 0.000 0.294 87 T C 0.380 175.083 174.700 0.005 0.000 0.949 87 T CA -0.607 61.496 62.100 0.006 0.000 1.074 87 T CB 0.657 69.529 68.868 0.006 0.000 0.910 87 T HN 0.261 nan 8.240 nan 0.000 0.501 88 V N 0.992 120.908 119.914 0.002 0.000 3.181 88 V HA 0.772 4.892 4.120 -0.001 0.000 0.308 88 V C -1.214 174.878 176.094 -0.003 0.000 1.214 88 V CA -1.290 61.011 62.300 0.002 0.000 1.053 88 V CB 2.077 33.905 31.823 0.007 0.000 1.069 88 V HN 0.795 nan 8.190 nan 0.000 0.441 89 I N 1.783 122.351 120.570 -0.003 0.000 2.478 89 I HA 0.527 4.697 4.170 -0.001 0.000 0.287 89 I C -2.745 173.370 176.117 -0.005 0.000 1.042 89 I CA -2.031 59.266 61.300 -0.004 0.000 1.067 89 I CB 2.872 40.869 38.000 -0.004 0.000 1.233 89 I HN 0.515 nan 8.210 nan 0.000 0.431 90 P HA 0.292 nan 4.420 nan 0.000 0.275 90 P C -1.165 176.121 177.300 -0.023 0.000 1.227 90 P CA -0.138 62.964 63.100 0.003 0.000 0.781 90 P CB 0.578 32.297 31.700 0.030 0.000 0.906 91 L N 3.255 124.439 121.223 -0.065 0.000 2.333 91 L HA 0.392 4.732 4.340 -0.001 0.000 0.280 91 L C 1.095 177.864 176.870 -0.170 0.000 1.004 91 L CA -0.758 53.968 54.840 -0.191 0.000 0.820 91 L CB 1.338 43.254 42.059 -0.239 0.000 1.247 91 L HN 0.493 nan 8.230 nan 0.000 0.416 92 Y N 1.816 121.954 120.300 -0.270 0.000 2.519 92 Y HA 0.306 4.856 4.550 -0.000 0.000 0.287 92 Y C 0.548 176.298 175.900 -0.251 0.000 1.128 92 Y CA -0.171 57.788 58.100 -0.235 0.000 1.282 92 Y CB 0.203 38.527 38.460 -0.226 0.000 1.027 92 Y HN 0.209 nan 8.280 nan 0.000 0.551 93 I N 5.184 125.333 120.570 -0.703 0.000 2.359 93 I HA 0.322 4.491 4.170 -0.001 0.000 0.284 93 I C -2.456 173.465 176.117 -0.326 0.000 1.018 93 I CA -2.993 58.011 61.300 -0.493 0.000 1.173 93 I CB 0.995 38.630 38.000 -0.607 0.000 1.326 93 I HN 0.035 nan 8.210 nan 0.000 0.462 94 P HA 0.220 nan 4.420 nan 0.000 0.293 94 P C -0.906 176.351 177.300 -0.071 0.000 1.304 94 P CA -0.481 62.548 63.100 -0.118 0.000 0.767 94 P CB 1.487 33.133 31.700 -0.092 0.000 1.247 95 Q N -0.485 119.292 119.800 -0.039 0.000 3.258 95 Q HA 0.214 4.554 4.340 -0.001 0.000 0.214 95 Q C 0.740 176.738 176.000 -0.004 0.000 0.873 95 Q CA -0.401 55.399 55.803 -0.006 0.000 0.752 95 Q CB 0.067 28.815 28.738 0.017 0.000 1.396 95 Q HN 0.603 nan 8.270 nan 0.000 0.463 96 C N 0.416 119.711 119.300 -0.008 0.000 2.432 96 C HA 0.287 4.746 4.460 -0.001 0.000 0.280 96 C C 1.648 176.638 174.990 -0.001 0.000 1.353 96 C CA 0.965 59.975 59.018 -0.014 0.000 1.766 96 C CB -1.091 26.636 27.740 -0.022 0.000 1.924 96 C HN 1.061 nan 8.230 nan 0.000 0.509 97 G N 0.539 109.348 108.800 0.016 0.000 2.168 97 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 97 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 97 G C 0.531 175.441 174.900 0.018 0.000 0.977 97 G CA 0.852 45.965 45.100 0.021 0.000 0.659 97 G HN 0.717 nan 8.290 nan 0.000 0.533 98 E N -1.323 118.887 120.200 0.017 0.000 2.500 98 E HA 0.166 4.515 4.350 -0.001 0.000 0.217 98 E C 1.815 178.430 176.600 0.025 0.000 0.848 98 E CA 0.149 56.557 56.400 0.013 0.000 1.217 98 E CB 0.374 30.073 29.700 -0.002 0.000 1.217 98 E HN 0.792 nan 8.360 nan 0.000 0.573 99 C N 1.756 121.085 119.300 0.047 0.000 2.639 99 C HA 0.216 4.676 4.460 -0.001 0.000 0.360 99 C C 1.980 177.021 174.990 0.085 0.000 1.351 99 C CA -0.336 58.731 59.018 0.082 0.000 2.408 99 C CB 0.868 28.687 27.740 0.131 0.000 2.517 99 C HN 0.435 nan 8.230 nan 0.000 0.696 100 K N 0.097 120.541 120.400 0.073 0.000 2.280 100 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 100 K C 1.229 177.759 176.600 -0.117 0.000 1.047 100 K CA 1.898 58.155 56.287 -0.050 0.000 0.942 100 K CB -0.441 31.976 32.500 -0.140 0.000 0.739 100 K HN 0.701 nan 8.250 nan 0.000 0.457 101 F N 1.305 121.251 119.950 -0.007 0.000 2.149 101 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 101 F C 2.462 178.261 175.800 -0.001 0.000 1.095 101 F CA 0.492 58.489 58.000 -0.005 0.000 1.276 101 F CB -0.693 38.304 39.000 -0.006 0.000 1.023 101 F HN 0.064 nan 8.300 nan 0.000 0.480 102 C N 0.330 119.745 119.300 0.191 0.000 2.422 102 C HA -0.130 4.330 4.460 -0.001 0.000 0.279 102 C C 2.713 177.739 174.990 0.061 0.000 1.305 102 C CA 0.735 59.816 59.018 0.105 0.000 1.757 102 C CB -1.328 26.457 27.740 0.076 0.000 1.962 102 C HN 0.401 nan 8.230 nan 0.000 0.499 103 L N 0.478 121.724 121.223 0.039 0.000 2.478 103 L HA 0.043 4.383 4.340 -0.001 0.000 0.223 103 L C 0.911 177.776 176.870 -0.007 0.000 1.140 103 L CA 0.476 55.322 54.840 0.010 0.000 0.842 103 L CB -0.515 41.542 42.059 -0.003 0.000 0.953 103 L HN 0.400 nan 8.230 nan 0.000 0.452 104 N N 0.583 119.273 118.700 -0.016 0.000 2.422 104 N HA 0.152 4.892 4.740 -0.001 0.000 0.266 104 N C -1.968 173.539 175.510 -0.004 0.000 1.007 104 N CA -1.690 51.339 53.050 -0.035 0.000 0.941 104 N CB 1.964 40.395 38.487 -0.093 0.000 1.115 104 N HN -0.198 nan 8.380 nan 0.000 0.492 105 P HA -0.037 nan 4.420 nan 0.000 0.225 105 P C 0.347 177.646 177.300 -0.001 0.000 1.148 105 P CA 1.191 64.293 63.100 0.003 0.000 0.779 105 P CB 0.343 32.042 31.700 -0.002 0.000 0.780 106 K N -1.694 118.701 120.400 -0.008 0.000 2.444 106 K HA 0.118 4.438 4.320 -0.001 0.000 0.193 106 K C 0.737 177.343 176.600 0.011 0.000 1.024 106 K CA 0.461 56.743 56.287 -0.009 0.000 1.077 106 K CB 0.154 32.644 32.500 -0.017 0.000 0.833 106 K HN 0.103 nan 8.250 nan 0.000 0.517 107 T N 0.180 114.757 114.554 0.039 0.000 2.816 107 T HA 0.174 4.523 4.350 -0.001 0.000 0.299 107 T C -1.004 173.760 174.700 0.106 0.000 1.230 107 T CA -0.856 61.296 62.100 0.088 0.000 1.007 107 T CB 1.174 70.147 68.868 0.175 0.000 1.289 107 T HN 0.197 nan 8.240 nan 0.000 0.508 108 N N 2.085 120.854 118.700 0.115 0.000 2.160 108 N HA 0.132 4.872 4.740 -0.001 0.000 0.226 108 N C -0.016 175.546 175.510 0.086 0.000 1.256 108 N CA -0.219 52.898 53.050 0.113 0.000 0.890 108 N CB -0.082 38.482 38.487 0.130 0.000 1.116 108 N HN 0.505 nan 8.380 nan 0.000 0.517 109 L N 1.804 123.082 121.223 0.092 0.000 2.437 109 L HA 0.199 4.539 4.340 -0.001 0.000 0.243 109 L C 0.549 177.288 176.870 -0.218 0.000 1.346 109 L CA -0.591 54.211 54.840 -0.063 0.000 1.233 109 L CB -0.536 41.457 42.059 -0.110 0.000 1.436 109 L HN 0.172 nan 8.230 nan 0.000 0.416 110 C N 2.245 121.487 119.300 -0.097 0.000 2.596 110 C HA -0.017 4.443 4.460 -0.001 0.000 0.414 110 C C 1.646 176.503 174.990 -0.221 0.000 1.396 110 C CA -0.152 58.811 59.018 -0.091 0.000 1.698 110 C CB 0.181 27.894 27.740 -0.045 0.000 2.572 110 C HN 0.684 nan 8.230 nan 0.000 0.604 111 Q N 3.231 122.889 119.800 -0.238 0.000 2.247 111 Q HA 0.033 4.372 4.340 -0.001 0.000 0.211 111 Q C 1.759 177.691 176.000 -0.114 0.000 0.861 111 Q CA -0.031 55.625 55.803 -0.246 0.000 0.949 111 Q CB -0.043 28.493 28.738 -0.337 0.000 1.115 111 Q HN 0.822 nan 8.270 nan 0.000 0.507 112 K N 2.248 122.605 120.400 -0.071 0.000 2.059 112 K HA -0.147 4.172 4.320 -0.001 0.000 0.212 112 K C 1.636 178.199 176.600 -0.062 0.000 1.050 112 K CA 1.579 57.836 56.287 -0.051 0.000 0.927 112 K CB -0.119 32.354 32.500 -0.045 0.000 0.714 112 K HN 0.420 nan 8.250 nan 0.000 0.447 113 I N -3.852 116.673 120.570 -0.075 0.000 3.966 113 I HA 0.294 4.463 4.170 -0.001 0.000 0.324 113 I C 1.418 177.486 176.117 -0.082 0.000 1.517 113 I CA -0.497 60.758 61.300 -0.075 0.000 1.117 113 I CB 0.377 38.331 38.000 -0.077 0.000 1.190 113 I HN -0.060 nan 8.210 nan 0.000 0.466 114 R N 1.453 121.898 120.500 -0.091 0.000 2.096 114 R HA -0.109 4.230 4.340 -0.001 0.000 0.240 114 R C 1.970 178.224 176.300 -0.076 0.000 1.139 114 R CA 2.264 58.307 56.100 -0.095 0.000 0.952 114 R CB -0.102 30.127 30.300 -0.119 0.000 0.854 114 R HN 0.420 nan 8.270 nan 0.000 0.436 115 V N 0.424 120.300 119.914 -0.065 0.000 2.261 115 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 115 V C 2.525 178.590 176.094 -0.049 0.000 1.047 115 V CA 2.389 64.659 62.300 -0.050 0.000 1.015 115 V CB -0.966 30.833 31.823 -0.040 0.000 0.642 115 V HN 0.625 nan 8.190 nan 0.000 0.446 116 T N -1.380 113.142 114.554 -0.054 0.000 2.746 116 T HA -0.338 4.012 4.350 -0.001 0.000 0.267 116 T C 1.853 176.514 174.700 -0.066 0.000 1.039 116 T CA 1.890 63.956 62.100 -0.058 0.000 1.142 116 T CB -0.465 68.362 68.868 -0.069 0.000 0.866 116 T HN 0.518 nan 8.240 nan 0.000 0.444 117 Q N 1.437 121.191 119.800 -0.076 0.000 2.096 117 Q HA -0.040 4.300 4.340 -0.001 0.000 0.204 117 Q C 2.575 178.532 176.000 -0.070 0.000 0.982 117 Q CA 1.734 57.489 55.803 -0.081 0.000 0.850 117 Q CB -0.849 27.836 28.738 -0.089 0.000 0.901 117 Q HN 0.677 nan 8.270 nan 0.000 0.422 118 G N 0.332 109.093 108.800 -0.066 0.000 2.470 118 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.220 118 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.220 118 G C 1.044 175.923 174.900 -0.035 0.000 1.121 118 G CA 0.548 45.612 45.100 -0.059 0.000 0.766 118 G HN 0.292 nan 8.290 nan 0.000 0.553 119 K N -0.232 120.152 120.400 -0.026 0.000 2.374 119 K HA 0.291 4.611 4.320 -0.001 0.000 0.196 119 K C 1.332 177.939 176.600 0.012 0.000 1.023 119 K CA 0.304 56.586 56.287 -0.008 0.000 1.103 119 K CB 0.520 33.014 32.500 -0.009 0.000 0.848 119 K HN 0.236 nan 8.250 nan 0.000 0.528 120 G N 1.901 110.711 108.800 0.017 0.000 2.198 120 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 120 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 120 G C -0.240 174.717 174.900 0.095 0.000 1.042 120 G CA 0.046 45.197 45.100 0.083 0.000 0.791 120 G HN 0.159 nan 8.290 nan 0.000 0.502 121 L N -0.886 120.324 121.223 -0.023 0.000 2.333 121 L HA 0.709 5.048 4.340 -0.001 0.000 0.263 121 L C 0.794 177.514 176.870 -0.250 0.000 1.014 121 L CA -1.616 53.161 54.840 -0.105 0.000 0.820 121 L CB 1.404 43.433 42.059 -0.051 0.000 1.352 121 L HN -0.016 nan 8.230 nan 0.000 0.421 122 M N 0.956 120.357 119.600 -0.333 0.000 2.163 122 M HA 0.206 4.686 4.480 -0.001 0.000 0.305 122 M C -1.486 174.720 176.300 -0.158 0.000 1.166 122 M CA -1.939 53.182 55.300 -0.299 0.000 1.132 122 M CB -0.069 32.361 32.600 -0.283 0.000 1.413 122 M HN 0.232 nan 8.290 nan 0.000 0.478 123 P HA -0.177 nan 4.420 nan 0.000 0.217 123 P C 0.550 177.814 177.300 -0.060 0.000 1.148 123 P CA 1.366 64.418 63.100 -0.079 0.000 0.828 123 P CB -0.075 31.588 31.700 -0.063 0.000 0.783 124 D N -1.473 118.892 120.400 -0.058 0.000 2.363 124 D HA 0.014 4.654 4.640 -0.001 0.000 0.226 124 D C 1.295 177.572 176.300 -0.038 0.000 1.020 124 D CA 0.749 54.725 54.000 -0.040 0.000 0.892 124 D CB -0.950 39.831 40.800 -0.032 0.000 0.900 124 D HN 0.223 nan 8.370 nan 0.000 0.531 125 G N 0.144 108.914 108.800 -0.049 0.000 2.143 125 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.249 125 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.249 125 G C 0.365 175.248 174.900 -0.028 0.000 0.981 125 G CA 0.668 45.747 45.100 -0.036 0.000 0.665 125 G HN 0.855 nan 8.290 nan 0.000 0.528 126 T N -2.849 111.680 114.554 -0.041 0.000 2.887 126 T HA 0.788 5.137 4.350 -0.001 0.000 0.292 126 T C -0.191 174.493 174.700 -0.026 0.000 1.087 126 T CA 0.286 62.375 62.100 -0.019 0.000 1.009 126 T CB 2.151 71.012 68.868 -0.011 0.000 1.203 126 T HN 1.189 nan 8.240 nan 0.000 0.518 127 S N -0.869 114.855 115.700 0.040 0.000 2.593 127 S HA 0.490 4.960 4.470 -0.001 0.000 0.297 127 S C 0.598 175.241 174.600 0.072 0.000 1.112 127 S CA -0.928 57.357 58.200 0.141 0.000 1.043 127 S CB 0.990 64.310 63.200 0.201 0.000 1.054 127 S HN 0.658 nan 8.310 nan 0.000 0.516 128 R N 1.494 122.024 120.500 0.050 0.000 2.362 128 R HA 0.218 4.558 4.340 -0.001 0.000 0.227 128 R C -0.831 175.324 176.300 -0.241 0.000 0.905 128 R CA 0.213 56.204 56.100 -0.181 0.000 1.067 128 R CB -0.328 29.808 30.300 -0.272 0.000 1.078 128 R HN 0.496 nan 8.270 nan 0.000 0.516 129 F N 0.920 120.865 119.950 -0.008 0.000 2.422 129 F HA 0.396 4.923 4.527 -0.001 0.000 0.333 129 F C 0.883 176.674 175.800 -0.014 0.000 1.095 129 F CA -0.983 56.982 58.000 -0.058 0.000 1.038 129 F CB 1.630 40.526 39.000 -0.172 0.000 1.156 129 F HN -0.192 nan 8.300 nan 0.000 0.483 130 T N -0.948 113.733 114.554 0.213 0.000 2.923 130 T HA 0.629 4.979 4.350 -0.001 0.000 0.311 130 T C -1.460 173.317 174.700 0.128 0.000 1.183 130 T CA -0.889 61.297 62.100 0.143 0.000 1.020 130 T CB 1.385 70.322 68.868 0.115 0.000 1.165 130 T HN 0.907 nan 8.240 nan 0.000 0.482 131 C N 2.958 122.350 119.300 0.154 0.000 2.832 131 C HA 0.635 5.095 4.460 -0.001 0.000 0.383 131 C C -0.216 174.942 174.990 0.280 0.000 1.046 131 C CA -0.484 58.654 59.018 0.200 0.000 1.242 131 C CB -0.320 27.527 27.740 0.179 0.000 1.693 131 C HN 1.216 nan 8.230 nan 0.000 0.497 132 K N 4.125 124.638 120.400 0.189 0.000 3.077 132 K HA -0.194 4.126 4.320 -0.001 0.000 0.264 132 K C 1.022 177.686 176.600 0.106 0.000 1.008 132 K CA 1.219 57.583 56.287 0.129 0.000 0.740 132 K CB -1.493 31.070 32.500 0.104 0.000 1.273 132 K HN 2.022 nan 8.250 nan 0.000 0.477 133 G N -0.299 108.563 108.800 0.104 0.000 2.162 133 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 133 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 133 G C -0.109 174.854 174.900 0.106 0.000 0.976 133 G CA 0.960 46.111 45.100 0.085 0.000 0.655 133 G HN 0.361 nan 8.290 nan 0.000 0.533 134 K N 0.450 120.946 120.400 0.161 0.000 2.207 134 K HA 0.551 4.871 4.320 -0.001 0.000 0.255 134 K C -0.174 176.527 176.600 0.168 0.000 0.941 134 K CA -0.569 55.829 56.287 0.185 0.000 0.825 134 K CB 1.531 34.209 32.500 0.298 0.000 1.119 134 K HN 0.055 nan 8.250 nan 0.000 0.430 135 T N 3.139 117.775 114.554 0.137 0.000 2.851 135 T HA 0.257 4.606 4.350 -0.001 0.000 0.298 135 T C 0.107 174.875 174.700 0.112 0.000 0.977 135 T CA -0.292 61.879 62.100 0.119 0.000 1.126 135 T CB 0.215 69.142 68.868 0.099 0.000 0.916 135 T HN 0.228 nan 8.240 nan 0.000 0.529 136 I N 4.069 124.702 120.570 0.106 0.000 2.404 136 I HA 0.357 4.526 4.170 -0.001 0.000 0.293 136 I C 0.350 176.539 176.117 0.121 0.000 0.992 136 I CA -0.908 60.418 61.300 0.043 0.000 1.149 136 I CB 1.162 39.120 38.000 -0.070 0.000 1.315 136 I HN 0.493 nan 8.210 nan 0.000 0.446 137 L N 5.350 126.620 121.223 0.078 0.000 2.436 137 L HA 0.262 4.602 4.340 -0.001 0.000 0.265 137 L C 0.956 177.941 176.870 0.191 0.000 1.168 137 L CA -0.390 54.535 54.840 0.141 0.000 0.815 137 L CB 0.277 42.378 42.059 0.071 0.000 1.109 137 L HN 0.485 nan 8.230 nan 0.000 0.462 138 H N 0.264 119.450 119.070 0.192 0.000 2.534 138 H HA 0.229 4.785 4.556 -0.001 0.000 0.364 138 H C -1.348 174.091 175.328 0.186 0.000 1.328 138 H CA -0.172 56.029 56.048 0.255 0.000 1.415 138 H CB 1.669 31.516 29.762 0.141 0.000 1.573 138 H HN 0.413 nan 8.280 nan 0.000 0.601 139 Y N 0.270 120.646 120.300 0.125 0.000 2.396 139 Y HA 0.140 4.689 4.550 -0.001 0.000 0.332 139 Y C 0.090 175.974 175.900 -0.027 0.000 1.034 139 Y CA -0.911 57.176 58.100 -0.021 0.000 1.057 139 Y CB 0.749 39.142 38.460 -0.113 0.000 1.220 139 Y HN 0.771 nan 8.280 nan 0.000 0.440 140 M N 4.856 124.128 119.600 -0.548 0.000 2.545 140 M HA -0.298 4.181 4.480 -0.001 0.000 0.192 140 M C 1.159 177.371 176.300 -0.146 0.000 0.512 140 M CA 1.578 56.594 55.300 -0.473 0.000 0.508 140 M CB -1.672 30.453 32.600 -0.792 0.000 1.844 140 M HN 1.292 nan 8.290 nan 0.000 0.756 141 G N -0.692 108.074 108.800 -0.057 0.000 2.180 141 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.263 141 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.263 141 G C 0.546 175.483 174.900 0.061 0.000 0.989 141 G CA 1.803 46.901 45.100 -0.003 0.000 0.692 141 G HN 0.859 nan 8.290 nan 0.000 0.526 142 T N -4.878 109.734 114.554 0.097 0.000 3.125 142 T HA 0.432 4.782 4.350 -0.001 0.000 0.252 142 T C 1.257 176.063 174.700 0.176 0.000 0.981 142 T CA 1.160 63.333 62.100 0.122 0.000 1.069 142 T CB 0.152 69.076 68.868 0.093 0.000 1.091 142 T HN 1.260 nan 8.240 nan 0.000 0.460 143 S N 2.247 118.047 115.700 0.166 0.000 3.405 143 S HA -0.158 4.312 4.470 -0.001 0.000 0.373 143 S C 1.059 175.692 174.600 0.054 0.000 0.939 143 S CA 0.792 59.061 58.200 0.115 0.000 1.295 143 S CB -1.894 61.451 63.200 0.241 0.000 0.919 143 S HN 1.043 nan 8.310 nan 0.000 0.535 144 T N -2.416 112.128 114.554 -0.016 0.000 3.160 144 T HA 0.114 4.463 4.350 -0.001 0.000 0.257 144 T C 0.584 175.389 174.700 0.174 0.000 1.147 144 T CA 0.235 62.355 62.100 0.034 0.000 1.064 144 T CB -0.283 68.596 68.868 0.018 0.000 0.949 144 T HN 0.367 nan 8.240 nan 0.000 0.526 145 F N 2.761 122.724 119.950 0.020 0.000 2.913 145 F HA 0.627 5.154 4.527 -0.001 0.000 0.306 145 F C 0.876 176.754 175.800 0.130 0.000 1.205 145 F CA -1.513 56.538 58.000 0.086 0.000 1.359 145 F CB -1.337 37.749 39.000 0.143 0.000 1.260 145 F HN 0.205 nan 8.300 nan 0.000 0.545 146 S N -0.883 114.903 115.700 0.144 0.000 2.550 146 S HA 0.319 4.788 4.470 -0.001 0.000 0.270 146 S C 0.840 175.412 174.600 -0.047 0.000 1.145 146 S CA -0.570 57.692 58.200 0.102 0.000 0.852 146 S CB 1.230 64.409 63.200 -0.036 0.000 1.119 146 S HN 0.335 nan 8.310 nan 0.000 0.465 147 E N 0.997 121.205 120.200 0.014 0.000 2.153 147 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 147 E C -0.660 175.707 176.600 -0.389 0.000 0.988 147 E CA 1.247 57.544 56.400 -0.171 0.000 0.811 147 E CB 0.083 29.797 29.700 0.024 0.000 0.746 147 E HN 0.582 nan 8.360 nan 0.000 0.466 148 Y N -1.038 119.303 120.300 0.069 0.000 2.457 148 Y HA 0.325 4.875 4.550 -0.001 0.000 0.343 148 Y C 0.002 176.023 175.900 0.201 0.000 0.994 148 Y CA -0.673 57.491 58.100 0.107 0.000 1.031 148 Y CB 2.469 40.995 38.460 0.109 0.000 1.246 148 Y HN -0.297 nan 8.280 nan 0.000 0.449 149 T N 1.856 116.615 114.554 0.342 0.000 2.901 149 T HA 0.814 5.164 4.350 -0.001 0.000 0.293 149 T C -1.811 173.053 174.700 0.273 0.000 1.084 149 T CA -0.552 61.800 62.100 0.420 0.000 1.008 149 T CB 1.230 70.302 68.868 0.339 0.000 1.170 149 T HN 0.337 nan 8.240 nan 0.000 0.509 150 V N 3.405 123.442 119.914 0.204 0.000 2.540 150 V HA 0.787 4.906 4.120 -0.001 0.000 0.302 150 V C -0.122 176.029 176.094 0.095 0.000 1.035 150 V CA -0.615 61.742 62.300 0.096 0.000 0.873 150 V CB 1.383 33.207 31.823 0.002 0.000 0.992 150 V HN 0.892 nan 8.190 nan 0.000 0.428 151 V N 1.546 121.489 119.914 0.048 0.000 3.130 151 V HA 1.013 5.132 4.120 -0.001 0.000 0.310 151 V C 0.185 176.269 176.094 -0.017 0.000 1.158 151 V CA -0.977 61.332 62.300 0.015 0.000 1.029 151 V CB 1.790 33.636 31.823 0.039 0.000 1.057 151 V HN 1.183 nan 8.190 nan 0.000 0.436 152 A N 1.678 124.474 122.820 -0.040 0.000 2.483 152 A HA 0.351 4.671 4.320 -0.001 0.000 0.238 152 A C 1.093 178.676 177.584 -0.002 0.000 1.070 152 A CA 0.504 52.523 52.037 -0.029 0.000 0.770 152 A CB -0.057 18.914 19.000 -0.048 0.000 1.008 152 A HN 1.301 nan 8.150 nan 0.000 0.497 153 D N 1.346 121.763 120.400 0.028 0.000 2.350 153 D HA -0.196 4.444 4.640 -0.001 0.000 0.216 153 D C 1.086 177.399 176.300 0.022 0.000 0.968 153 D CA 1.497 55.521 54.000 0.040 0.000 0.894 153 D CB -0.492 40.363 40.800 0.092 0.000 0.909 153 D HN 0.683 nan 8.370 nan 0.000 0.520 154 I N -3.188 117.382 120.570 0.000 0.000 3.793 154 I HA 0.199 4.368 4.170 -0.001 0.000 0.315 154 I C 0.486 176.585 176.117 -0.030 0.000 1.275 154 I CA -0.207 61.084 61.300 -0.015 0.000 1.214 154 I CB 0.089 38.071 38.000 -0.030 0.000 1.018 154 I HN -0.230 nan 8.210 nan 0.000 0.439 155 S N 1.094 116.776 115.700 -0.030 0.000 2.561 155 S HA 0.397 4.867 4.470 -0.001 0.000 0.245 155 S C 0.094 174.674 174.600 -0.033 0.000 1.001 155 S CA -0.319 57.853 58.200 -0.047 0.000 1.002 155 S CB 0.293 63.467 63.200 -0.043 0.000 0.805 155 S HN 0.210 nan 8.310 nan 0.000 0.458 156 V N 1.617 121.519 119.914 -0.019 0.000 2.638 156 V HA 0.769 4.889 4.120 -0.001 0.000 0.306 156 V C -0.356 175.734 176.094 -0.006 0.000 1.052 156 V CA -0.995 61.300 62.300 -0.008 0.000 0.885 156 V CB 1.610 33.436 31.823 0.006 0.000 0.999 156 V HN 0.322 nan 8.190 nan 0.000 0.424 157 A N 3.984 126.801 122.820 -0.005 0.000 2.288 157 A HA 0.688 5.007 4.320 -0.001 0.000 0.320 157 A C -0.291 177.295 177.584 0.003 0.000 1.217 157 A CA -0.643 51.394 52.037 0.001 0.000 0.840 157 A CB 0.825 19.826 19.000 0.002 0.000 1.179 157 A HN 0.790 nan 8.150 nan 0.000 0.504 158 K N 3.675 124.078 120.400 0.006 0.000 2.248 158 K HA 0.545 4.865 4.320 -0.001 0.000 0.281 158 K C -0.361 176.242 176.600 0.004 0.000 1.054 158 K CA -0.304 55.987 56.287 0.006 0.000 0.903 158 K CB 0.289 32.794 32.500 0.009 0.000 1.077 158 K HN 0.753 nan 8.250 nan 0.000 0.474 159 I N -0.653 119.920 120.570 0.004 0.000 3.237 159 I HA 0.401 4.571 4.170 -0.001 0.000 0.308 159 I C -0.131 175.990 176.117 0.008 0.000 1.093 159 I CA -1.129 60.174 61.300 0.004 0.000 1.001 159 I CB 1.258 39.260 38.000 0.003 0.000 1.245 159 I HN 0.474 nan 8.210 nan 0.000 0.485 160 D N 2.782 123.188 120.400 0.011 0.000 2.520 160 D HA 0.045 4.685 4.640 -0.001 0.000 0.243 160 D C -1.723 174.585 176.300 0.013 0.000 1.160 160 D CA -1.068 52.938 54.000 0.011 0.000 0.877 160 D CB 1.371 42.180 40.800 0.014 0.000 1.150 160 D HN 0.326 nan 8.370 nan 0.000 0.494 161 P HA -0.067 nan 4.420 nan 0.000 0.221 161 P C 1.208 178.514 177.300 0.010 0.000 1.145 161 P CA 0.766 63.871 63.100 0.009 0.000 0.795 161 P CB 0.211 31.915 31.700 0.007 0.000 0.775 162 L N -2.085 119.144 121.223 0.011 0.000 2.592 162 L HA 0.202 4.542 4.340 -0.001 0.000 0.227 162 L C 1.040 177.925 176.870 0.026 0.000 1.127 162 L CA -0.522 54.325 54.840 0.011 0.000 0.884 162 L CB -0.449 41.611 42.059 0.000 0.000 1.065 162 L HN -0.135 nan 8.230 nan 0.000 0.457 163 A N 1.797 124.641 122.820 0.040 0.000 2.477 163 A HA 0.289 4.609 4.320 -0.001 0.000 0.246 163 A C -2.086 175.542 177.584 0.073 0.000 1.078 163 A CA -0.859 51.226 52.037 0.080 0.000 0.770 163 A CB -0.470 18.579 19.000 0.082 0.000 1.011 163 A HN -0.031 nan 8.150 nan 0.000 0.494 164 P HA 0.148 nan 4.420 nan 0.000 0.279 164 P C 0.600 177.921 177.300 0.035 0.000 1.318 164 P CA -0.103 63.042 63.100 0.075 0.000 0.819 164 P CB 0.644 32.413 31.700 0.116 0.000 0.927 165 L N 2.414 123.642 121.223 0.008 0.000 2.191 165 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 165 L C 1.849 178.700 176.870 -0.032 0.000 1.103 165 L CA 1.378 56.207 54.840 -0.017 0.000 0.769 165 L CB -0.742 41.303 42.059 -0.023 0.000 0.908 165 L HN 0.365 nan 8.230 nan 0.000 0.438 166 D N -0.582 119.805 120.400 -0.020 0.000 2.378 166 D HA -0.134 4.506 4.640 -0.001 0.000 0.227 166 D C 1.567 177.848 176.300 -0.031 0.000 1.012 166 D CA 0.719 54.705 54.000 -0.024 0.000 0.905 166 D CB 0.251 41.044 40.800 -0.010 0.000 0.895 166 D HN 0.204 nan 8.370 nan 0.000 0.532 167 K N -0.155 120.214 120.400 -0.052 0.000 2.410 167 K HA 0.091 4.411 4.320 -0.001 0.000 0.204 167 K C 1.967 178.444 176.600 -0.204 0.000 1.268 167 K CA 0.872 57.092 56.287 -0.112 0.000 0.896 167 K CB -0.193 32.239 32.500 -0.113 0.000 1.401 167 K HN 0.046 nan 8.250 nan 0.000 0.479 168 V N 0.466 120.257 119.914 -0.205 0.000 3.078 168 V HA -0.188 3.932 4.120 -0.001 0.000 0.265 168 V C 2.009 178.021 176.094 -0.136 0.000 1.122 168 V CA 1.449 63.619 62.300 -0.216 0.000 1.141 168 V CB -1.815 29.927 31.823 -0.134 0.000 0.735 168 V HN 0.397 nan 8.190 nan 0.000 0.498 169 C N -0.331 118.909 119.300 -0.100 0.000 2.409 169 C HA -0.009 4.450 4.460 -0.001 0.000 0.284 169 C C 2.373 177.316 174.990 -0.079 0.000 1.354 169 C CA 0.457 59.433 59.018 -0.070 0.000 1.787 169 C CB -1.927 25.780 27.740 -0.056 0.000 1.900 169 C HN 0.580 nan 8.230 nan 0.000 0.520 170 L N 0.335 121.486 121.223 -0.119 0.000 2.362 170 L HA 0.019 4.359 4.340 -0.001 0.000 0.219 170 L C 2.458 179.240 176.870 -0.147 0.000 1.134 170 L CA 0.921 55.675 54.840 -0.143 0.000 0.807 170 L CB -0.485 41.457 42.059 -0.195 0.000 0.927 170 L HN 0.387 nan 8.230 nan 0.000 0.447 171 L N -0.307 120.836 121.223 -0.133 0.000 2.610 171 L HA 0.019 4.359 4.340 -0.001 0.000 0.232 171 L C 2.309 179.227 176.870 0.080 0.000 1.149 171 L CA 0.278 55.061 54.840 -0.094 0.000 0.872 171 L CB -0.537 41.442 42.059 -0.133 0.000 0.992 171 L HN 0.235 nan 8.230 nan 0.000 0.447 172 G N -1.629 107.221 108.800 0.085 0.000 2.598 172 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.215 172 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.215 172 G C 1.019 176.154 174.900 0.391 0.000 1.131 172 G CA 0.809 46.015 45.100 0.176 0.000 0.785 172 G HN 0.478 nan 8.290 nan 0.000 0.539 173 C N -2.685 116.830 119.300 0.358 0.000 3.356 173 C HA 0.449 4.909 4.460 -0.001 0.000 0.137 173 C C 2.850 178.009 174.990 0.281 0.000 2.678 173 C CA 1.505 60.826 59.018 0.505 0.000 0.844 173 C CB -0.454 27.501 27.740 0.358 0.000 1.389 173 C HN 0.370 nan 8.230 nan 0.000 0.671 174 G N 1.931 110.799 108.800 0.114 0.000 2.631 174 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 174 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 174 G C 1.332 176.181 174.900 -0.084 0.000 1.214 174 G CA 1.846 46.959 45.100 0.021 0.000 0.785 174 G HN 0.714 nan 8.290 nan 0.000 0.596 175 I N 0.713 121.123 120.570 -0.266 0.000 2.163 175 I HA -0.190 3.980 4.170 -0.001 0.000 0.243 175 I C 3.087 179.131 176.117 -0.122 0.000 1.085 175 I CA 1.441 62.501 61.300 -0.400 0.000 1.347 175 I CB -0.410 37.197 38.000 -0.655 0.000 1.044 175 I HN 0.133 nan 8.210 nan 0.000 0.408 176 S N 0.231 115.868 115.700 -0.105 0.000 2.368 176 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 176 S C 2.048 176.694 174.600 0.076 0.000 1.030 176 S CA 1.960 60.108 58.200 -0.088 0.000 0.999 176 S CB -0.437 62.491 63.200 -0.454 0.000 0.844 176 S HN 0.475 nan 8.310 nan 0.000 0.459 177 T N 1.545 116.107 114.554 0.014 0.000 2.674 177 T HA -0.054 4.296 4.350 -0.001 0.000 0.265 177 T C 2.086 176.830 174.700 0.073 0.000 1.039 177 T CA 1.423 63.563 62.100 0.067 0.000 1.150 177 T CB -0.881 68.088 68.868 0.168 0.000 0.864 177 T HN 0.549 nan 8.240 nan 0.000 0.427 178 G N -0.105 108.739 108.800 0.074 0.000 2.404 178 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.215 178 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.215 178 G C 1.423 176.363 174.900 0.067 0.000 1.174 178 G CA 0.642 45.771 45.100 0.048 0.000 0.780 178 G HN 0.489 nan 8.290 nan 0.000 0.537 179 Y N 2.109 122.420 120.300 0.020 0.000 2.145 179 Y HA -0.052 4.498 4.550 -0.001 0.000 0.286 179 Y C 2.740 178.691 175.900 0.086 0.000 1.145 179 Y CA 1.488 59.635 58.100 0.078 0.000 1.148 179 Y CB -0.688 37.864 38.460 0.154 0.000 0.981 179 Y HN 0.109 nan 8.280 nan 0.000 0.507 180 G N -0.421 108.420 108.800 0.067 0.000 2.422 180 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 180 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 180 G C 1.845 176.509 174.900 -0.393 0.000 1.140 180 G CA 0.867 45.672 45.100 -0.492 0.000 0.775 180 G HN 0.618 nan 8.290 nan 0.000 0.545 181 A N 1.110 123.834 122.820 -0.161 0.000 1.940 181 A HA 0.218 4.537 4.320 -0.001 0.000 0.219 181 A C 2.766 180.377 177.584 0.046 0.000 1.176 181 A CA 2.342 54.373 52.037 -0.009 0.000 0.631 181 A CB -0.659 18.408 19.000 0.112 0.000 0.814 181 A HN 0.695 nan 8.150 nan 0.000 0.446 182 A N -0.343 122.388 122.820 -0.148 0.000 1.855 182 A HA 0.087 4.407 4.320 -0.001 0.000 0.213 182 A C 2.274 179.744 177.584 -0.191 0.000 1.195 182 A CA 1.995 53.933 52.037 -0.164 0.000 0.610 182 A CB -1.104 17.712 19.000 -0.306 0.000 0.837 182 A HN 1.104 nan 8.150 nan 0.000 0.444 183 V N -2.117 117.596 119.914 -0.334 0.000 2.951 183 V HA -0.037 4.083 4.120 -0.001 0.000 0.255 183 V C 1.393 177.275 176.094 -0.355 0.000 1.088 183 V CA 2.072 64.164 62.300 -0.348 0.000 1.109 183 V CB -0.982 30.571 31.823 -0.451 0.000 0.724 183 V HN 0.545 nan 8.190 nan 0.000 0.471 184 N N 0.236 118.666 118.700 -0.451 0.000 2.508 184 N HA 0.013 4.753 4.740 -0.001 0.000 0.186 184 N C 1.763 177.128 175.510 -0.242 0.000 1.034 184 N CA 1.077 53.871 53.050 -0.426 0.000 0.885 184 N CB 0.105 38.174 38.487 -0.697 0.000 1.135 184 N HN 0.363 nan 8.380 nan 0.000 0.435 185 T N 0.506 114.948 114.554 -0.186 0.000 2.781 185 T HA 0.077 4.426 4.350 -0.001 0.000 0.252 185 T C 2.042 176.736 174.700 -0.011 0.000 1.039 185 T CA 1.085 63.143 62.100 -0.070 0.000 1.147 185 T CB -0.272 68.585 68.868 -0.018 0.000 0.865 185 T HN 0.219 nan 8.240 nan 0.000 0.423 186 A N 1.041 123.875 122.820 0.023 0.000 1.897 186 A HA 0.079 4.399 4.320 -0.001 0.000 0.215 186 A C 1.097 178.619 177.584 -0.104 0.000 1.181 186 A CA 1.022 53.066 52.037 0.011 0.000 0.620 186 A CB -0.406 18.611 19.000 0.030 0.000 0.821 186 A HN 0.548 nan 8.150 nan 0.000 0.443 187 K N -0.843 119.470 120.400 -0.145 0.000 3.077 187 K HA -0.176 4.144 4.320 -0.001 0.000 0.264 187 K C -0.282 176.198 176.600 -0.201 0.000 1.008 187 K CA 0.494 56.693 56.287 -0.146 0.000 0.740 187 K CB -2.059 30.393 32.500 -0.079 0.000 1.273 187 K HN 0.724 nan 8.250 nan 0.000 0.477 188 L N -1.166 119.816 121.223 -0.401 0.000 2.483 188 L HA 0.181 4.521 4.340 -0.001 0.000 0.276 188 L C 0.348 177.118 176.870 -0.167 0.000 1.213 188 L CA -0.032 54.477 54.840 -0.551 0.000 0.843 188 L CB 0.525 42.136 42.059 -0.747 0.000 1.107 188 L HN -0.034 nan 8.230 nan 0.000 0.487 189 E N 2.723 122.904 120.200 -0.031 0.000 2.283 189 E HA 0.449 4.799 4.350 -0.001 0.000 0.267 189 E C -2.350 174.259 176.600 0.015 0.000 1.045 189 E CA -1.834 54.569 56.400 0.005 0.000 0.884 189 E CB 0.203 29.919 29.700 0.028 0.000 1.106 189 E HN 0.533 nan 8.360 nan 0.000 0.408 190 P HA 0.046 nan 4.420 nan 0.000 0.265 190 P C 0.505 177.815 177.300 0.017 0.000 1.193 190 P CA 1.144 64.250 63.100 0.011 0.000 0.765 190 P CB 0.557 32.259 31.700 0.004 0.000 0.823 191 G N 1.608 110.425 108.800 0.028 0.000 2.217 191 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.246 191 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.246 191 G C 0.440 175.375 174.900 0.058 0.000 0.990 191 G CA -0.056 45.062 45.100 0.030 0.000 0.627 191 G HN 0.573 nan 8.290 nan 0.000 0.522 192 S N -0.120 115.637 115.700 0.095 0.000 2.558 192 S HA 0.377 4.847 4.470 -0.001 0.000 0.288 192 S C 0.611 175.317 174.600 0.178 0.000 1.318 192 S CA 0.157 58.466 58.200 0.182 0.000 1.056 192 S CB 1.804 65.181 63.200 0.294 0.000 0.853 192 S HN 0.757 nan 8.310 nan 0.000 0.505 193 V N 3.506 123.540 119.914 0.200 0.000 2.383 193 V HA 0.319 4.438 4.120 -0.001 0.000 0.275 193 V C 0.109 176.338 176.094 0.224 0.000 1.036 193 V CA -0.511 61.889 62.300 0.168 0.000 0.889 193 V CB 0.420 32.327 31.823 0.140 0.000 0.985 193 V HN 1.035 nan 8.190 nan 0.000 0.459 194 C N 3.773 123.197 119.300 0.206 0.000 2.667 194 C HA 0.961 5.420 4.460 -0.001 0.000 0.323 194 C C 0.342 175.441 174.990 0.182 0.000 1.214 194 C CA -0.890 58.291 59.018 0.271 0.000 1.721 194 C CB 1.392 29.339 27.740 0.345 0.000 2.275 194 C HN 0.957 nan 8.230 nan 0.000 0.491 195 A N 1.155 124.108 122.820 0.222 0.000 2.374 195 A HA 0.804 5.123 4.320 -0.001 0.000 0.305 195 A C -1.284 176.414 177.584 0.190 0.000 1.053 195 A CA -0.298 51.785 52.037 0.076 0.000 0.726 195 A CB 0.991 20.003 19.000 0.021 0.000 1.229 195 A HN 0.767 nan 8.150 nan 0.000 0.431 196 V N 2.781 122.706 119.914 0.018 0.000 2.376 196 V HA 0.409 4.528 4.120 -0.001 0.000 0.287 196 V C -1.219 174.869 176.094 -0.010 0.000 1.015 196 V CA -0.269 62.118 62.300 0.145 0.000 0.834 196 V CB 0.769 32.642 31.823 0.082 0.000 1.001 196 V HN 0.701 nan 8.190 nan 0.000 0.428 197 F N 2.888 122.923 119.950 0.140 0.000 2.404 197 F HA 0.719 5.246 4.527 -0.000 0.000 0.358 197 F C 0.951 176.812 175.800 0.101 0.000 1.120 197 F CA -0.125 57.941 58.000 0.110 0.000 1.144 197 F CB 1.395 40.455 39.000 0.100 0.000 1.133 197 F HN 0.760 nan 8.300 nan 0.000 0.495 198 G N 4.054 112.984 108.800 0.216 0.000 3.421 198 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 198 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 198 G C -0.806 174.161 174.900 0.113 0.000 1.056 198 G CA -1.095 44.099 45.100 0.156 0.000 0.891 198 G HN 0.700 nan 8.290 nan 0.000 0.514 199 L N 2.710 123.995 121.223 0.102 0.000 3.108 199 L HA 0.454 4.794 4.340 -0.001 0.000 0.251 199 L C 1.560 178.457 176.870 0.044 0.000 1.315 199 L CA 0.083 54.967 54.840 0.073 0.000 1.048 199 L CB 0.115 42.247 42.059 0.123 0.000 1.432 199 L HN 0.736 nan 8.230 nan 0.000 0.543 200 G N -0.622 108.206 108.800 0.046 0.000 2.509 200 G HA2 0.353 4.313 3.960 -0.001 0.000 0.269 200 G HA3 0.353 4.313 3.960 -0.001 0.000 0.269 200 G C 1.047 175.975 174.900 0.047 0.000 1.416 200 G CA 0.206 45.334 45.100 0.046 0.000 1.052 200 G HN 0.238 nan 8.290 nan 0.000 0.542 201 G N -1.168 107.689 108.800 0.095 0.000 2.469 201 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 201 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 201 G C 1.663 176.644 174.900 0.136 0.000 1.150 201 G CA 1.531 46.747 45.100 0.192 0.000 0.763 201 G HN 0.414 nan 8.290 nan 0.000 0.561 202 V N 1.432 121.388 119.914 0.070 0.000 2.295 202 V HA -0.062 4.057 4.120 -0.001 0.000 0.246 202 V C 3.149 179.268 176.094 0.041 0.000 1.049 202 V CA 2.075 64.407 62.300 0.053 0.000 1.024 202 V CB -1.104 30.757 31.823 0.064 0.000 0.648 202 V HN 0.447 nan 8.190 nan 0.000 0.447 203 G N -0.357 108.465 108.800 0.037 0.000 2.422 203 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 203 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 203 G C 1.593 176.460 174.900 -0.054 0.000 1.146 203 G CA 0.840 45.950 45.100 0.015 0.000 0.769 203 G HN 0.462 nan 8.290 nan 0.000 0.547 204 L N 0.569 121.722 121.223 -0.117 0.000 2.083 204 L HA -0.039 4.301 4.340 -0.001 0.000 0.209 204 L C 3.361 180.074 176.870 -0.262 0.000 1.083 204 L CA 0.930 55.528 54.840 -0.402 0.000 0.752 204 L CB -0.338 41.191 42.059 -0.883 0.000 0.899 204 L HN 0.311 nan 8.230 nan 0.000 0.433 205 A N -0.497 122.355 122.820 0.053 0.000 1.969 205 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 205 A C 2.327 179.966 177.584 0.091 0.000 1.169 205 A CA 1.350 53.490 52.037 0.172 0.000 0.635 205 A CB -0.605 18.437 19.000 0.070 0.000 0.810 205 A HN 0.187 nan 8.150 nan 0.000 0.445 206 V N 0.216 120.109 119.914 -0.035 0.000 2.307 206 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 206 V C 2.408 178.398 176.094 -0.175 0.000 1.045 206 V CA 1.967 64.143 62.300 -0.207 0.000 1.024 206 V CB -0.635 30.967 31.823 -0.368 0.000 0.651 206 V HN 0.578 nan 8.190 nan 0.000 0.449 207 I N -0.502 120.014 120.570 -0.090 0.000 2.163 207 I HA -0.365 3.805 4.170 -0.001 0.000 0.243 207 I C 2.539 178.703 176.117 0.078 0.000 1.085 207 I CA 2.256 63.547 61.300 -0.016 0.000 1.347 207 I CB -0.330 37.679 38.000 0.014 0.000 1.044 207 I HN 0.341 nan 8.210 nan 0.000 0.408 208 M N 0.705 120.400 119.600 0.159 0.000 2.108 208 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 208 M C 2.139 178.587 176.300 0.246 0.000 1.066 208 M CA 2.362 57.819 55.300 0.262 0.000 1.107 208 M CB -0.465 32.351 32.600 0.359 0.000 1.356 208 M HN 0.276 nan 8.290 nan 0.000 0.406 209 G N -0.628 108.335 108.800 0.272 0.000 2.402 209 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 209 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 209 G C 1.397 176.346 174.900 0.081 0.000 1.162 209 G CA 0.916 46.190 45.100 0.290 0.000 0.777 209 G HN 0.578 nan 8.290 nan 0.000 0.539 210 C N 0.122 119.418 119.300 -0.006 0.000 2.425 210 C HA 0.035 4.495 4.460 -0.001 0.000 0.277 210 C C 2.752 177.765 174.990 0.039 0.000 1.280 210 C CA 1.218 60.228 59.018 -0.013 0.000 1.744 210 C CB -0.488 27.239 27.740 -0.020 0.000 1.989 210 C HN 0.502 nan 8.230 nan 0.000 0.491 211 K N 1.005 121.446 120.400 0.069 0.000 2.057 211 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 211 K C 1.787 178.434 176.600 0.078 0.000 1.050 211 K CA 1.306 57.636 56.287 0.071 0.000 0.935 211 K CB -0.452 32.097 32.500 0.082 0.000 0.715 211 K HN 0.262 nan 8.250 nan 0.000 0.439 212 V N 0.944 120.929 119.914 0.119 0.000 2.392 212 V HA -0.231 3.889 4.120 -0.001 0.000 0.249 212 V C 2.177 178.322 176.094 0.085 0.000 1.059 212 V CA 2.013 64.392 62.300 0.133 0.000 1.051 212 V CB -0.720 31.259 31.823 0.260 0.000 0.658 212 V HN 0.495 nan 8.190 nan 0.000 0.455 213 A N -0.706 122.148 122.820 0.057 0.000 2.209 213 A HA 0.317 4.636 4.320 -0.001 0.000 0.212 213 A C 1.906 179.499 177.584 0.016 0.000 1.158 213 A CA 1.107 53.152 52.037 0.014 0.000 0.742 213 A CB -0.574 18.407 19.000 -0.031 0.000 0.790 213 A HN 1.327 nan 8.150 nan 0.000 0.472 214 G N -1.844 106.974 108.800 0.029 0.000 2.142 214 G HA2 0.134 4.094 3.960 -0.001 0.000 0.225 214 G HA3 0.134 4.094 3.960 -0.001 0.000 0.225 214 G C 0.341 175.259 174.900 0.031 0.000 1.015 214 G CA 0.237 45.353 45.100 0.027 0.000 0.716 214 G HN 1.576 nan 8.290 nan 0.000 0.508 215 A N 0.169 123.012 122.820 0.038 0.000 2.498 215 A HA 0.661 4.981 4.320 -0.001 0.000 0.239 215 A C 1.722 179.337 177.584 0.051 0.000 1.068 215 A CA 1.258 53.329 52.037 0.056 0.000 0.766 215 A CB 0.331 19.372 19.000 0.069 0.000 1.003 215 A HN 1.771 nan 8.150 nan 0.000 0.497 216 S N 2.318 118.052 115.700 0.056 0.000 2.356 216 S HA 0.042 4.511 4.470 -0.001 0.000 0.219 216 S C 0.993 175.619 174.600 0.043 0.000 1.036 216 S CA 0.838 59.064 58.200 0.043 0.000 0.965 216 S CB -0.092 63.132 63.200 0.040 0.000 0.864 216 S HN 0.781 nan 8.310 nan 0.000 0.471 217 R N 0.280 120.814 120.500 0.057 0.000 2.534 217 R HA 0.675 5.014 4.340 -0.001 0.000 0.301 217 R C -1.780 174.555 176.300 0.059 0.000 0.961 217 R CA -0.623 55.505 56.100 0.048 0.000 0.871 217 R CB 1.140 31.468 30.300 0.046 0.000 1.170 217 R HN 0.384 nan 8.270 nan 0.000 0.446 218 I N 6.594 127.186 120.570 0.037 0.000 2.476 218 I HA 0.305 4.474 4.170 -0.001 0.000 0.281 218 I C -0.516 175.597 176.117 -0.007 0.000 1.040 218 I CA -0.532 60.790 61.300 0.037 0.000 1.094 218 I CB 1.771 39.794 38.000 0.037 0.000 1.219 218 I HN 0.486 nan 8.210 nan 0.000 0.450 219 I N 5.366 125.921 120.570 -0.025 0.000 2.304 219 I HA 0.364 4.534 4.170 -0.001 0.000 0.291 219 I C 0.943 176.971 176.117 -0.149 0.000 1.018 219 I CA -0.238 61.003 61.300 -0.097 0.000 1.260 219 I CB 1.246 39.179 38.000 -0.112 0.000 1.390 219 I HN 0.581 nan 8.210 nan 0.000 0.475 220 G N 5.716 114.411 108.800 -0.174 0.000 2.395 220 G HA2 0.550 4.510 3.960 -0.001 0.000 0.283 220 G HA3 0.550 4.510 3.960 -0.001 0.000 0.283 220 G C -0.677 174.079 174.900 -0.241 0.000 1.178 220 G CA -0.247 44.749 45.100 -0.173 0.000 0.837 220 G HN 0.371 nan 8.290 nan 0.000 0.518 221 V N 2.868 122.665 119.914 -0.195 0.000 2.525 221 V HA 0.568 4.688 4.120 -0.001 0.000 0.299 221 V C -0.942 175.210 176.094 0.097 0.000 1.034 221 V CA -0.739 61.476 62.300 -0.141 0.000 0.863 221 V CB 1.824 33.366 31.823 -0.468 0.000 0.999 221 V HN 0.818 nan 8.190 nan 0.000 0.423 222 D N 2.502 123.075 120.400 0.288 0.000 2.717 222 D HA 0.355 4.995 4.640 -0.001 0.000 0.223 222 D C 0.475 176.928 176.300 0.254 0.000 1.240 222 D CA -0.472 53.697 54.000 0.281 0.000 0.801 222 D CB 2.520 43.496 40.800 0.294 0.000 1.556 222 D HN 0.504 nan 8.370 nan 0.000 0.462 223 I N -0.439 120.221 120.570 0.150 0.000 3.428 223 I HA 0.226 4.396 4.170 -0.001 0.000 0.286 223 I C 0.487 176.608 176.117 0.007 0.000 1.287 223 I CA 0.050 61.413 61.300 0.103 0.000 1.396 223 I CB -0.046 38.012 38.000 0.097 0.000 1.062 223 I HN -0.042 nan 8.210 nan 0.000 0.471 224 N N 3.043 121.713 118.700 -0.051 0.000 2.609 224 N HA 0.113 4.853 4.740 -0.001 0.000 0.234 224 N C 0.912 176.170 175.510 -0.421 0.000 1.001 224 N CA -0.437 52.525 53.050 -0.146 0.000 0.926 224 N CB 1.070 39.515 38.487 -0.069 0.000 1.130 224 N HN 0.384 nan 8.380 nan 0.000 0.510 225 K N 1.556 121.604 120.400 -0.585 0.000 2.360 225 K HA -0.091 4.228 4.320 -0.001 0.000 0.201 225 K C -0.007 176.154 176.600 -0.733 0.000 1.046 225 K CA 1.029 56.627 56.287 -1.149 0.000 0.940 225 K CB 0.240 32.375 32.500 -0.609 0.000 0.748 225 K HN 0.244 nan 8.250 nan 0.000 0.465 226 D N 1.413 121.601 120.400 -0.353 0.000 2.310 226 D HA -0.076 4.564 4.640 -0.001 0.000 0.212 226 D C 1.251 177.487 176.300 -0.108 0.000 0.965 226 D CA 0.797 54.697 54.000 -0.167 0.000 0.879 226 D CB 0.159 40.908 40.800 -0.086 0.000 0.921 226 D HN 0.245 nan 8.370 nan 0.000 0.510 227 K N 0.019 120.332 120.400 -0.145 0.000 2.400 227 K HA 0.029 4.348 4.320 -0.001 0.000 0.194 227 K C 1.635 178.357 176.600 0.203 0.000 1.033 227 K CA -0.010 56.292 56.287 0.025 0.000 1.021 227 K CB -0.111 32.421 32.500 0.054 0.000 0.808 227 K HN 0.152 nan 8.250 nan 0.000 0.505 228 F N 1.658 121.624 119.950 0.027 0.000 2.134 228 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 228 F C 2.478 178.295 175.800 0.029 0.000 1.097 228 F CA 0.406 58.422 58.000 0.026 0.000 1.264 228 F CB -1.417 37.598 39.000 0.026 0.000 1.001 228 F HN -0.014 nan 8.300 nan 0.000 0.479 229 A N 0.222 123.173 122.820 0.219 0.000 1.873 229 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 229 A C 2.435 180.085 177.584 0.110 0.000 1.193 229 A CA 2.114 54.227 52.037 0.128 0.000 0.629 229 A CB -0.923 18.125 19.000 0.079 0.000 0.826 229 A HN 0.326 nan 8.150 nan 0.000 0.447 230 R N -0.588 119.983 120.500 0.119 0.000 2.115 230 R HA -0.012 4.327 4.340 -0.001 0.000 0.230 230 R C 2.239 178.682 176.300 0.239 0.000 1.111 230 R CA 1.271 57.461 56.100 0.151 0.000 0.976 230 R CB -0.382 30.000 30.300 0.137 0.000 0.870 230 R HN 0.446 nan 8.270 nan 0.000 0.445 231 A N 1.193 124.120 122.820 0.178 0.000 1.933 231 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 231 A C 1.870 179.541 177.584 0.145 0.000 1.175 231 A CA 1.521 53.648 52.037 0.150 0.000 0.628 231 A CB -0.262 18.805 19.000 0.112 0.000 0.814 231 A HN 0.340 nan 8.150 nan 0.000 0.444 232 K N -0.268 120.195 120.400 0.105 0.000 2.103 232 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 232 K C 1.821 178.449 176.600 0.047 0.000 1.052 232 K CA 1.377 57.700 56.287 0.060 0.000 0.945 232 K CB -0.163 32.361 32.500 0.041 0.000 0.722 232 K HN 0.622 nan 8.250 nan 0.000 0.443 233 E N 0.121 120.344 120.200 0.039 0.000 2.153 233 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 233 E C 1.574 178.091 176.600 -0.138 0.000 0.988 233 E CA 0.961 57.322 56.400 -0.065 0.000 0.811 233 E CB -0.106 29.523 29.700 -0.117 0.000 0.746 233 E HN 0.243 nan 8.360 nan 0.000 0.466 234 F N -0.544 119.367 119.950 -0.064 0.000 2.558 234 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 234 F C 1.732 177.511 175.800 -0.034 0.000 1.119 234 F CA 1.073 59.032 58.000 -0.069 0.000 1.451 234 F CB 0.857 39.800 39.000 -0.094 0.000 1.091 234 F HN 0.135 nan 8.300 nan 0.000 0.563 235 G N -0.860 108.010 108.800 0.118 0.000 2.370 235 G HA2 0.005 3.964 3.960 -0.001 0.000 0.174 235 G HA3 0.005 3.964 3.960 -0.001 0.000 0.174 235 G C 0.184 175.115 174.900 0.052 0.000 1.002 235 G CA -0.418 44.724 45.100 0.070 0.000 0.730 235 G HN 0.433 nan 8.290 nan 0.000 0.497 236 A N 1.213 124.064 122.820 0.052 0.000 2.520 236 A HA 0.542 4.862 4.320 -0.001 0.000 0.245 236 A C 1.708 179.289 177.584 -0.004 0.000 1.072 236 A CA 1.584 53.628 52.037 0.012 0.000 0.761 236 A CB 0.203 19.196 19.000 -0.011 0.000 1.004 236 A HN 1.300 nan 8.150 nan 0.000 0.499 237 T N -0.442 114.104 114.554 -0.012 0.000 3.023 237 T HA 0.188 4.538 4.350 -0.001 0.000 0.266 237 T C 0.374 175.053 174.700 -0.035 0.000 1.093 237 T CA 0.981 63.072 62.100 -0.014 0.000 1.129 237 T CB -0.489 68.377 68.868 -0.003 0.000 0.899 237 T HN 0.971 nan 8.240 nan 0.000 0.491 238 E N -1.355 118.804 120.200 -0.069 0.000 2.392 238 E HA 0.505 4.854 4.350 -0.001 0.000 0.281 238 E C -2.003 174.469 176.600 -0.212 0.000 1.088 238 E CA -1.272 55.061 56.400 -0.112 0.000 0.850 238 E CB 0.673 30.325 29.700 -0.079 0.000 1.267 238 E HN 0.117 nan 8.360 nan 0.000 0.438 239 C N 1.606 120.689 119.300 -0.362 0.000 2.712 239 C HA 0.821 5.281 4.460 -0.001 0.000 0.308 239 C C -0.460 174.132 174.990 -0.664 0.000 1.201 239 C CA -0.500 58.098 59.018 -0.700 0.000 1.554 239 C CB 0.610 27.509 27.740 -1.401 0.000 2.117 239 C HN 0.699 nan 8.230 nan 0.000 0.480 240 I N 0.563 120.845 120.570 -0.480 0.000 2.730 240 I HA 0.615 4.785 4.170 -0.001 0.000 0.298 240 I C -1.080 175.160 176.117 0.205 0.000 1.089 240 I CA -0.385 60.881 61.300 -0.056 0.000 1.041 240 I CB 1.910 39.926 38.000 0.028 0.000 1.235 240 I HN 0.491 nan 8.210 nan 0.000 0.423 241 N N 5.093 124.063 118.700 0.450 0.000 2.444 241 N HA 0.463 5.203 4.740 -0.001 0.000 0.262 241 N C -2.166 173.593 175.510 0.414 0.000 0.974 241 N CA -2.469 50.846 53.050 0.441 0.000 0.933 241 N CB 2.020 40.730 38.487 0.371 0.000 1.137 241 N HN 0.361 nan 8.380 nan 0.000 0.498 242 P HA -0.140 nan 4.420 nan 0.000 0.217 242 P C 0.677 178.164 177.300 0.311 0.000 1.148 242 P CA 1.432 64.714 63.100 0.303 0.000 0.828 242 P CB 0.351 32.179 31.700 0.214 0.000 0.783 243 Q N -0.996 118.936 119.800 0.219 0.000 2.364 243 Q HA -0.125 4.215 4.340 -0.001 0.000 0.207 243 Q C 0.853 176.905 176.000 0.088 0.000 0.970 243 Q CA 0.849 56.735 55.803 0.138 0.000 0.888 243 Q CB -0.373 28.421 28.738 0.093 0.000 0.951 243 Q HN 0.352 nan 8.270 nan 0.000 0.469 244 D N -0.609 119.833 120.400 0.071 0.000 2.340 244 D HA 0.053 4.693 4.640 -0.001 0.000 0.220 244 D C -0.596 175.379 176.300 -0.542 0.000 1.039 244 D CA 0.510 54.364 54.000 -0.243 0.000 0.866 244 D CB 0.231 40.802 40.800 -0.381 0.000 0.913 244 D HN 0.052 nan 8.370 nan 0.000 0.523 245 F N -0.282 119.696 119.950 0.047 0.000 2.565 245 F HA 0.169 4.695 4.527 -0.001 0.000 0.313 245 F C 1.515 177.336 175.800 0.035 0.000 1.091 245 F CA -1.000 57.023 58.000 0.038 0.000 0.915 245 F CB 1.707 40.730 39.000 0.038 0.000 1.208 245 F HN -0.318 nan 8.300 nan 0.000 0.453 246 S N 0.142 115.958 115.700 0.193 0.000 2.446 246 S HA 0.102 4.572 4.470 -0.001 0.000 0.225 246 S C 0.520 175.192 174.600 0.119 0.000 1.016 246 S CA 0.167 58.439 58.200 0.121 0.000 0.943 246 S CB -0.281 62.965 63.200 0.077 0.000 0.786 246 S HN 0.539 nan 8.310 nan 0.000 0.508 247 K N 2.330 122.814 120.400 0.141 0.000 2.202 247 K HA 0.395 4.714 4.320 -0.001 0.000 0.264 247 K C -2.797 173.847 176.600 0.073 0.000 1.010 247 K CA -2.076 54.263 56.287 0.087 0.000 0.940 247 K CB -0.019 32.521 32.500 0.068 0.000 0.983 247 K HN 0.093 nan 8.250 nan 0.000 0.475 248 P HA -0.056 nan 4.420 nan 0.000 0.266 248 P C 0.514 177.820 177.300 0.011 0.000 1.195 248 P CA -0.086 63.034 63.100 0.033 0.000 0.768 248 P CB 0.399 32.108 31.700 0.014 0.000 0.838 249 I N 2.717 123.307 120.570 0.034 0.000 2.315 249 I HA -0.297 3.872 4.170 -0.001 0.000 0.251 249 I C 2.050 178.174 176.117 0.011 0.000 1.125 249 I CA 1.689 63.000 61.300 0.018 0.000 1.392 249 I CB -0.629 37.462 38.000 0.152 0.000 1.065 249 I HN 0.403 nan 8.210 nan 0.000 0.424 250 Q N -0.064 119.751 119.800 0.024 0.000 2.167 250 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 250 Q C 1.869 177.844 176.000 -0.042 0.000 0.970 250 Q CA 1.811 57.615 55.803 0.002 0.000 0.855 250 Q CB -0.814 27.902 28.738 -0.036 0.000 0.911 250 Q HN 0.619 nan 8.270 nan 0.000 0.438 251 E N 0.714 120.885 120.200 -0.049 0.000 2.106 251 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 251 E C 2.246 178.795 176.600 -0.085 0.000 0.984 251 E CA 1.166 57.532 56.400 -0.057 0.000 0.806 251 E CB 0.122 29.801 29.700 -0.036 0.000 0.750 251 E HN 0.161 nan 8.360 nan 0.000 0.458 252 V N 1.482 121.313 119.914 -0.138 0.000 2.295 252 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 252 V C 2.324 178.301 176.094 -0.195 0.000 1.049 252 V CA 1.498 63.649 62.300 -0.248 0.000 1.024 252 V CB -0.428 31.047 31.823 -0.579 0.000 0.648 252 V HN 0.264 nan 8.190 nan 0.000 0.447 253 L N -0.756 120.375 121.223 -0.153 0.000 2.046 253 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 253 L C 2.364 179.194 176.870 -0.068 0.000 1.077 253 L CA 1.618 56.399 54.840 -0.100 0.000 0.747 253 L CB -0.474 41.560 42.059 -0.042 0.000 0.896 253 L HN 0.264 nan 8.230 nan 0.000 0.432 254 I N -0.357 120.170 120.570 -0.071 0.000 2.226 254 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 254 I C 2.627 178.706 176.117 -0.063 0.000 1.100 254 I CA 1.386 62.639 61.300 -0.079 0.000 1.374 254 I CB -0.237 37.704 38.000 -0.099 0.000 1.057 254 I HN 0.350 nan 8.210 nan 0.000 0.413 255 E N 0.936 121.101 120.200 -0.059 0.000 2.072 255 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 255 E C 2.365 178.950 176.600 -0.025 0.000 0.985 255 E CA 1.210 57.587 56.400 -0.038 0.000 0.801 255 E CB 0.004 29.683 29.700 -0.034 0.000 0.750 255 E HN 0.413 nan 8.360 nan 0.000 0.452 256 M N 0.005 119.583 119.600 -0.037 0.000 2.229 256 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 256 M C 1.944 178.244 176.300 -0.000 0.000 1.063 256 M CA 1.763 57.050 55.300 -0.022 0.000 1.114 256 M CB 0.069 32.641 32.600 -0.046 0.000 1.387 256 M HN 0.142 nan 8.290 nan 0.000 0.420 257 T N -4.379 110.179 114.554 0.005 0.000 3.134 257 T HA 0.169 4.519 4.350 -0.001 0.000 0.260 257 T C 0.163 174.903 174.700 0.067 0.000 1.027 257 T CA -0.091 62.035 62.100 0.042 0.000 0.913 257 T CB -0.200 68.702 68.868 0.057 0.000 1.046 257 T HN 0.366 nan 8.240 nan 0.000 0.553 258 D N 0.523 120.944 120.400 0.034 0.000 2.697 258 D HA -0.083 4.557 4.640 -0.001 0.000 0.238 258 D C 1.102 177.419 176.300 0.029 0.000 1.152 258 D CA 1.712 55.733 54.000 0.036 0.000 0.666 258 D CB -1.352 39.488 40.800 0.066 0.000 1.037 258 D HN 0.853 nan 8.370 nan 0.000 0.423 259 G N -1.290 107.463 108.800 -0.079 0.000 2.705 259 G HA2 0.427 4.387 3.960 -0.001 0.000 0.193 259 G HA3 0.427 4.387 3.960 -0.001 0.000 0.193 259 G C 0.979 175.646 174.900 -0.389 0.000 1.015 259 G CA 0.576 45.469 45.100 -0.344 0.000 0.743 259 G HN 1.679 nan 8.290 nan 0.000 0.476 260 G N -1.539 107.203 108.800 -0.098 0.000 2.357 260 G HA2 0.498 4.458 3.960 -0.001 0.000 0.643 260 G HA3 0.498 4.458 3.960 -0.001 0.000 0.643 260 G C -0.149 174.793 174.900 0.070 0.000 1.358 260 G CA 0.228 45.289 45.100 -0.065 0.000 0.986 260 G HN 1.809 nan 8.290 nan 0.000 0.620 261 V N -1.506 118.434 119.914 0.042 0.000 3.083 261 V HA 0.646 4.766 4.120 -0.001 0.000 0.306 261 V C 0.957 177.088 176.094 0.061 0.000 1.077 261 V CA 0.512 62.863 62.300 0.085 0.000 1.073 261 V CB 1.622 33.501 31.823 0.095 0.000 1.081 261 V HN 0.650 nan 8.190 nan 0.000 0.474 262 D N 0.127 120.593 120.400 0.111 0.000 2.162 262 D HA 0.077 4.717 4.640 -0.001 0.000 0.203 262 D C -0.208 175.846 176.300 -0.410 0.000 0.967 262 D CA 1.897 55.897 54.000 -0.000 0.000 0.840 262 D CB -0.035 40.835 40.800 0.118 0.000 0.972 262 D HN 0.718 nan 8.370 nan 0.000 0.482 263 Y N -0.581 119.761 120.300 0.071 0.000 2.470 263 Y HA 0.325 4.874 4.550 -0.001 0.000 0.341 263 Y C -0.171 175.672 175.900 -0.094 0.000 1.021 263 Y CA -1.099 56.960 58.100 -0.069 0.000 1.025 263 Y CB 2.104 40.547 38.460 -0.028 0.000 1.266 263 Y HN -0.282 nan 8.280 nan 0.000 0.448 264 S N 1.909 117.523 115.700 -0.143 0.000 2.542 264 S HA 0.872 5.341 4.470 -0.001 0.000 0.293 264 S C -1.501 172.939 174.600 -0.267 0.000 1.089 264 S CA -0.739 57.476 58.200 0.025 0.000 0.961 264 S CB 1.388 64.684 63.200 0.159 0.000 1.062 264 S HN 0.353 nan 8.310 nan 0.000 0.483 265 F N 0.746 120.870 119.950 0.290 0.000 2.536 265 F HA 0.479 5.006 4.527 -0.001 0.000 0.322 265 F C 0.224 176.188 175.800 0.272 0.000 1.144 265 F CA -0.658 57.478 58.000 0.227 0.000 0.924 265 F CB 1.873 40.974 39.000 0.169 0.000 1.181 265 F HN 0.612 nan 8.300 nan 0.000 0.438 266 E N 2.716 123.101 120.200 0.309 0.000 2.115 266 E HA 0.323 4.673 4.350 -0.001 0.000 0.282 266 E C -0.975 175.747 176.600 0.204 0.000 0.987 266 E CA -0.112 56.418 56.400 0.217 0.000 0.797 266 E CB 1.209 30.952 29.700 0.073 0.000 1.086 266 E HN 0.795 nan 8.360 nan 0.000 0.397 267 C N 6.123 125.548 119.300 0.208 0.000 2.667 267 C HA 0.433 4.893 4.460 -0.001 0.000 0.261 267 C C 1.365 176.405 174.990 0.084 0.000 1.590 267 C CA -0.363 58.739 59.018 0.139 0.000 1.668 267 C CB -1.239 26.585 27.740 0.140 0.000 2.962 267 C HN 0.709 nan 8.230 nan 0.000 0.525 268 I N -0.137 120.468 120.570 0.058 0.000 4.193 268 I HA 0.332 4.502 4.170 -0.001 0.000 0.287 268 I C 1.779 177.859 176.117 -0.061 0.000 1.175 268 I CA 0.875 62.178 61.300 0.006 0.000 1.320 268 I CB 0.051 38.085 38.000 0.056 0.000 1.523 268 I HN 0.361 nan 8.210 nan 0.000 0.450 269 G N 2.728 111.510 108.800 -0.030 0.000 2.141 269 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.195 269 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.195 269 G C -0.275 174.605 174.900 -0.034 0.000 1.012 269 G CA -0.161 44.907 45.100 -0.054 0.000 0.696 269 G HN 0.306 nan 8.290 nan 0.000 0.508 270 N N 0.612 119.308 118.700 -0.008 0.000 2.476 270 N HA 0.387 5.127 4.740 -0.001 0.000 0.257 270 N C 1.770 177.284 175.510 0.006 0.000 0.970 270 N CA 0.172 53.226 53.050 0.006 0.000 0.938 270 N CB 1.781 40.283 38.487 0.024 0.000 1.144 270 N HN 0.586 nan 8.380 nan 0.000 0.500 271 V N 2.674 122.592 119.914 0.007 0.000 2.568 271 V HA -0.157 3.963 4.120 -0.001 0.000 0.253 271 V C 1.919 178.034 176.094 0.036 0.000 1.072 271 V CA 1.393 63.702 62.300 0.015 0.000 1.084 271 V CB -0.481 31.345 31.823 0.006 0.000 0.676 271 V HN 0.506 nan 8.190 nan 0.000 0.469 272 K N 0.233 120.649 120.400 0.026 0.000 2.103 272 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 272 K C 2.103 178.701 176.600 -0.004 0.000 1.052 272 K CA 1.467 57.769 56.287 0.024 0.000 0.945 272 K CB -0.242 32.275 32.500 0.027 0.000 0.722 272 K HN 0.481 nan 8.250 nan 0.000 0.443 273 V N 1.378 121.280 119.914 -0.020 0.000 2.548 273 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 273 V C 2.107 178.080 176.094 -0.201 0.000 1.055 273 V CA 1.386 63.623 62.300 -0.105 0.000 1.065 273 V CB -0.365 31.429 31.823 -0.047 0.000 0.681 273 V HN 0.336 nan 8.190 nan 0.000 0.462 274 M N -0.378 119.189 119.600 -0.054 0.000 2.117 274 M HA -0.196 4.284 4.480 -0.001 0.000 0.262 274 M C 2.444 178.821 176.300 0.127 0.000 1.065 274 M CA 1.891 57.223 55.300 0.053 0.000 1.114 274 M CB -0.467 32.219 32.600 0.143 0.000 1.361 274 M HN 0.203 nan 8.290 nan 0.000 0.408 275 R N 0.530 121.101 120.500 0.120 0.000 2.081 275 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 275 R C 2.155 178.364 176.300 -0.153 0.000 1.131 275 R CA 1.583 57.709 56.100 0.042 0.000 0.960 275 R CB -0.252 30.089 30.300 0.069 0.000 0.856 275 R HN 0.344 nan 8.270 nan 0.000 0.436 276 A N 0.796 123.517 122.820 -0.165 0.000 1.902 276 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 276 A C 2.365 179.758 177.584 -0.320 0.000 1.181 276 A CA 1.690 53.605 52.037 -0.202 0.000 0.623 276 A CB -0.798 18.104 19.000 -0.163 0.000 0.818 276 A HN 0.547 nan 8.150 nan 0.000 0.443 277 A N -0.600 121.886 122.820 -0.557 0.000 1.933 277 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 277 A C 2.146 179.549 177.584 -0.302 0.000 1.175 277 A CA 1.736 53.431 52.037 -0.569 0.000 0.628 277 A CB -0.557 18.066 19.000 -0.628 0.000 0.814 277 A HN 0.712 nan 8.150 nan 0.000 0.444 278 L N 0.111 121.090 121.223 -0.407 0.000 2.027 278 L HA -0.091 4.249 4.340 -0.001 0.000 0.206 278 L C 2.075 178.686 176.870 -0.432 0.000 1.074 278 L CA 2.353 56.830 54.840 -0.605 0.000 0.745 278 L CB -0.578 40.723 42.059 -1.263 0.000 0.898 278 L HN 0.498 nan 8.230 nan 0.000 0.433 279 E N -0.340 119.653 120.200 -0.345 0.000 2.347 279 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 279 E C 1.920 178.416 176.600 -0.174 0.000 1.008 279 E CA 0.688 56.944 56.400 -0.240 0.000 0.852 279 E CB -0.191 29.402 29.700 -0.178 0.000 0.783 279 E HN 0.636 nan 8.360 nan 0.000 0.505 280 A N 0.629 123.368 122.820 -0.134 0.000 2.206 280 A HA -0.000 4.320 4.320 -0.001 0.000 0.211 280 A C 1.066 178.601 177.584 -0.081 0.000 1.158 280 A CA -0.014 51.992 52.037 -0.052 0.000 0.761 280 A CB -0.143 18.919 19.000 0.105 0.000 0.801 280 A HN 0.206 nan 8.150 nan 0.000 0.473 281 C N 0.642 119.852 119.300 -0.150 0.000 2.605 281 C HA 0.269 4.729 4.460 -0.001 0.000 0.404 281 C C 0.840 175.691 174.990 -0.232 0.000 1.284 281 C CA -0.708 58.206 59.018 -0.173 0.000 2.199 281 C CB -0.382 27.220 27.740 -0.230 0.000 2.647 281 C HN 0.593 nan 8.230 nan 0.000 0.604 282 H N 2.964 121.817 119.070 -0.362 0.000 2.815 282 H HA 0.079 4.635 4.556 -0.000 0.000 0.350 282 H C 0.378 175.296 175.328 -0.683 0.000 1.080 282 H CA 0.687 56.414 56.048 -0.534 0.000 1.433 282 H CB 0.552 29.890 29.762 -0.706 0.000 1.432 282 H HN 0.642 nan 8.280 nan 0.000 0.592 283 K N 2.007 122.027 120.400 -0.634 0.000 2.380 283 K HA 0.034 4.354 4.320 -0.001 0.000 0.267 283 K C 0.911 177.224 176.600 -0.478 0.000 0.990 283 K CA 0.888 56.895 56.287 -0.466 0.000 0.946 283 K CB 0.123 32.377 32.500 -0.411 0.000 0.937 283 K HN 0.894 nan 8.250 nan 0.000 0.491 284 G N 3.411 112.015 108.800 -0.326 0.000 2.550 284 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.233 284 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.233 284 G C 0.242 175.145 174.900 0.005 0.000 1.170 284 G CA 0.802 45.810 45.100 -0.153 0.000 0.693 284 G HN 0.916 nan 8.290 nan 0.000 0.512 285 W N 0.195 121.451 121.300 -0.074 0.000 1.526 285 W HA 0.633 5.293 4.660 -0.000 0.000 0.218 285 W C 0.839 177.233 176.519 -0.208 0.000 0.797 285 W CA -0.174 57.089 57.345 -0.135 0.000 0.997 285 W CB -0.277 29.093 29.460 -0.149 0.000 0.926 285 W HN 0.735 nan 8.180 nan 0.000 0.483 286 G N 1.953 110.547 108.800 -0.343 0.000 2.432 286 G HA2 0.387 4.346 3.960 -0.001 0.000 0.239 286 G HA3 0.387 4.346 3.960 -0.001 0.000 0.239 286 G C -0.928 173.821 174.900 -0.251 0.000 1.291 286 G CA 0.319 45.243 45.100 -0.295 0.000 0.863 286 G HN 0.119 nan 8.290 nan 0.000 0.560 287 V N 0.989 120.719 119.914 -0.307 0.000 2.638 287 V HA 0.562 4.682 4.120 -0.001 0.000 0.306 287 V C -0.042 175.949 176.094 -0.171 0.000 1.052 287 V CA -0.773 61.410 62.300 -0.196 0.000 0.885 287 V CB 1.947 33.701 31.823 -0.115 0.000 0.999 287 V HN 0.825 nan 8.190 nan 0.000 0.424 288 S N 3.473 119.095 115.700 -0.129 0.000 2.473 288 S HA 0.771 5.241 4.470 -0.001 0.000 0.307 288 S C -0.902 173.715 174.600 0.029 0.000 1.094 288 S CA -0.442 57.689 58.200 -0.115 0.000 1.070 288 S CB 1.510 64.602 63.200 -0.179 0.000 1.019 288 S HN 0.493 nan 8.310 nan 0.000 0.480 289 V N 5.509 125.375 119.914 -0.080 0.000 2.384 289 V HA 0.418 4.538 4.120 -0.001 0.000 0.287 289 V C -0.235 175.936 176.094 0.129 0.000 1.020 289 V CA -0.775 61.547 62.300 0.035 0.000 0.850 289 V CB 1.614 33.441 31.823 0.008 0.000 0.987 289 V HN 0.725 nan 8.190 nan 0.000 0.436 290 V N 6.225 126.214 119.914 0.125 0.000 2.455 290 V HA 0.174 4.294 4.120 -0.001 0.000 0.273 290 V C 0.785 176.938 176.094 0.099 0.000 1.045 290 V CA 0.212 62.569 62.300 0.095 0.000 0.976 290 V CB 1.292 33.112 31.823 -0.004 0.000 0.993 290 V HN 0.753 nan 8.190 nan 0.000 0.475 291 V N 3.865 123.855 119.914 0.126 0.000 3.151 291 V HA 0.290 4.410 4.120 -0.001 0.000 0.241 291 V C 1.430 177.575 176.094 0.086 0.000 1.173 291 V CA 0.772 63.146 62.300 0.124 0.000 1.154 291 V CB -0.045 31.877 31.823 0.166 0.000 0.898 291 V HN 0.860 nan 8.190 nan 0.000 0.473 292 G N 0.583 109.422 108.800 0.066 0.000 2.527 292 G HA2 0.408 4.368 3.960 -0.001 0.000 0.248 292 G HA3 0.408 4.368 3.960 -0.001 0.000 0.248 292 G C -0.631 174.266 174.900 -0.005 0.000 1.231 292 G CA -0.028 45.083 45.100 0.019 0.000 0.838 292 G HN 0.094 nan 8.290 nan 0.000 0.570 293 V N 1.786 121.682 119.914 -0.030 0.000 2.333 293 V HA 0.534 4.654 4.120 -0.001 0.000 0.274 293 V C 0.882 176.921 176.094 -0.091 0.000 1.028 293 V CA -0.636 61.637 62.300 -0.044 0.000 0.851 293 V CB 0.547 32.354 31.823 -0.028 0.000 1.000 293 V HN 1.036 nan 8.190 nan 0.000 0.456 294 A N 4.472 127.247 122.820 -0.074 0.000 2.332 294 A HA 0.800 5.119 4.320 -0.001 0.000 0.258 294 A C 0.738 178.269 177.584 -0.088 0.000 1.087 294 A CA 0.115 52.107 52.037 -0.074 0.000 0.802 294 A CB 0.481 19.452 19.000 -0.048 0.000 1.042 294 A HN 1.271 nan 8.150 nan 0.000 0.489 295 A N 1.209 123.991 122.820 -0.063 0.000 2.483 295 A HA 0.487 4.807 4.320 -0.001 0.000 0.238 295 A C 1.000 178.614 177.584 0.051 0.000 1.070 295 A CA 0.331 52.367 52.037 -0.001 0.000 0.770 295 A CB -0.489 18.552 19.000 0.068 0.000 1.008 295 A HN 2.028 nan 8.150 nan 0.000 0.497 296 S N 1.159 116.931 115.700 0.120 0.000 2.558 296 S HA 0.413 4.883 4.470 -0.001 0.000 0.288 296 S C 1.337 175.974 174.600 0.060 0.000 1.318 296 S CA 0.288 58.542 58.200 0.090 0.000 1.056 296 S CB 0.549 63.819 63.200 0.116 0.000 0.853 296 S HN 2.590 nan 8.310 nan 0.000 0.505 297 G N 1.665 110.487 108.800 0.036 0.000 2.320 297 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 297 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 297 G C -0.122 174.787 174.900 0.015 0.000 1.033 297 G CA 0.256 45.371 45.100 0.025 0.000 0.620 297 G HN 0.872 nan 8.290 nan 0.000 0.517 298 E N 1.893 122.102 120.200 0.015 0.000 2.373 298 E HA 0.448 4.798 4.350 -0.001 0.000 0.267 298 E C 0.360 176.951 176.600 -0.014 0.000 1.032 298 E CA 0.523 56.927 56.400 0.005 0.000 0.889 298 E CB 0.460 30.165 29.700 0.008 0.000 0.984 298 E HN 0.776 nan 8.360 nan 0.000 0.425 299 E N 2.183 122.374 120.200 -0.016 0.000 2.336 299 E HA 0.538 4.888 4.350 -0.001 0.000 0.267 299 E C -0.295 176.284 176.600 -0.034 0.000 0.906 299 E CA -0.892 55.485 56.400 -0.038 0.000 0.781 299 E CB 1.397 31.079 29.700 -0.030 0.000 1.261 299 E HN 0.448 nan 8.360 nan 0.000 0.436 300 I N -1.298 119.222 120.570 -0.083 0.000 2.566 300 I HA 0.849 5.018 4.170 -0.001 0.000 0.303 300 I C -0.402 175.737 176.117 0.036 0.000 0.983 300 I CA -0.876 60.396 61.300 -0.046 0.000 1.235 300 I CB 1.596 39.431 38.000 -0.274 0.000 1.386 300 I HN 0.683 nan 8.210 nan 0.000 0.494 301 A N 3.047 125.985 122.820 0.196 0.000 2.609 301 A HA 0.887 5.207 4.320 -0.001 0.000 0.291 301 A C -0.501 177.241 177.584 0.263 0.000 1.096 301 A CA -0.417 51.742 52.037 0.204 0.000 0.684 301 A CB 1.943 21.005 19.000 0.103 0.000 1.282 301 A HN 0.924 nan 8.150 nan 0.000 0.412 302 T N -0.701 113.964 114.554 0.186 0.000 2.676 302 T HA 0.414 4.763 4.350 -0.001 0.000 0.308 302 T C -1.610 173.133 174.700 0.073 0.000 1.740 302 T CA -0.652 61.499 62.100 0.084 0.000 0.982 302 T CB 0.873 69.725 68.868 -0.026 0.000 1.724 302 T HN 0.764 nan 8.240 nan 0.000 0.497 303 R N 2.040 122.567 120.500 0.045 0.000 2.297 303 R HA 0.334 4.674 4.340 -0.001 0.000 0.308 303 R C -1.407 174.945 176.300 0.087 0.000 1.029 303 R CA -1.907 54.233 56.100 0.068 0.000 0.929 303 R CB 1.087 31.427 30.300 0.067 0.000 1.046 303 R HN 0.457 nan 8.270 nan 0.000 0.461 304 P HA -0.238 nan 4.420 nan 0.000 0.220 304 P C 1.028 178.373 177.300 0.075 0.000 1.144 304 P CA 1.182 64.327 63.100 0.074 0.000 0.800 304 P CB 0.031 31.772 31.700 0.069 0.000 0.772 305 F N 1.767 121.694 119.950 -0.039 0.000 2.154 305 F HA -0.212 4.315 4.527 -0.001 0.000 0.301 305 F C 2.223 177.976 175.800 -0.077 0.000 1.087 305 F CA 1.635 59.603 58.000 -0.052 0.000 1.274 305 F CB -0.680 38.287 39.000 -0.054 0.000 1.009 305 F HN -0.157 nan 8.300 nan 0.000 0.485 306 Q N 0.371 120.127 119.800 -0.074 0.000 2.124 306 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 306 Q C 2.430 178.274 176.000 -0.260 0.000 0.977 306 Q CA 1.753 57.427 55.803 -0.214 0.000 0.850 306 Q CB -0.515 28.117 28.738 -0.176 0.000 0.901 306 Q HN 0.499 nan 8.270 nan 0.000 0.429 307 L N -0.776 120.344 121.223 -0.172 0.000 2.168 307 L HA -0.044 4.296 4.340 -0.001 0.000 0.203 307 L C 2.382 179.161 176.870 -0.152 0.000 1.078 307 L CA 0.330 55.090 54.840 -0.133 0.000 0.780 307 L CB -0.474 41.559 42.059 -0.043 0.000 0.939 307 L HN -0.045 nan 8.230 nan 0.000 0.451 308 V N 0.287 120.104 119.914 -0.162 0.000 2.392 308 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 308 V C 2.281 178.228 176.094 -0.245 0.000 1.059 308 V CA 2.319 64.524 62.300 -0.158 0.000 1.051 308 V CB -0.931 30.826 31.823 -0.110 0.000 0.658 308 V HN 0.640 nan 8.190 nan 0.000 0.455 309 T N -2.403 111.894 114.554 -0.427 0.000 3.324 309 T HA 0.444 4.794 4.350 -0.001 0.000 0.250 309 T C 1.261 175.779 174.700 -0.303 0.000 1.059 309 T CA 0.668 62.503 62.100 -0.442 0.000 0.951 309 T CB 0.291 68.699 68.868 -0.766 0.000 1.030 309 T HN 0.822 nan 8.240 nan 0.000 0.576 310 G N 1.375 110.043 108.800 -0.220 0.000 2.218 310 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 310 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 310 G C 0.172 174.975 174.900 -0.163 0.000 0.994 310 G CA -0.632 44.371 45.100 -0.160 0.000 0.637 310 G HN 0.648 nan 8.290 nan 0.000 0.505 311 R N 0.587 120.962 120.500 -0.208 0.000 2.500 311 R HA 0.621 4.960 4.340 -0.001 0.000 0.275 311 R C -0.498 175.717 176.300 -0.142 0.000 1.051 311 R CA 0.193 56.167 56.100 -0.209 0.000 1.088 311 R CB 0.934 31.064 30.300 -0.283 0.000 1.063 311 R HN 0.133 nan 8.270 nan 0.000 0.511 312 T N 1.199 115.684 114.554 -0.116 0.000 2.841 312 T HA 0.248 4.597 4.350 -0.001 0.000 0.283 312 T C -1.369 173.352 174.700 0.036 0.000 1.000 312 T CA -0.556 61.532 62.100 -0.021 0.000 0.977 312 T CB 1.044 69.914 68.868 0.003 0.000 0.979 312 T HN 0.345 nan 8.240 nan 0.000 0.446 313 W N 4.109 125.376 121.300 -0.055 0.000 2.417 313 W HA 0.572 5.232 4.660 -0.001 0.000 0.315 313 W C -0.234 176.263 176.519 -0.037 0.000 1.045 313 W CA -1.313 55.999 57.345 -0.054 0.000 1.221 313 W CB 0.863 30.294 29.460 -0.049 0.000 1.309 313 W HN 0.613 nan 8.180 nan 0.000 0.453 314 K N 2.084 122.646 120.400 0.271 0.000 2.372 314 K HA 0.895 5.215 4.320 -0.001 0.000 0.251 314 K C -0.163 176.474 176.600 0.062 0.000 1.055 314 K CA -1.059 55.293 56.287 0.108 0.000 0.879 314 K CB 2.276 34.827 32.500 0.085 0.000 1.384 314 K HN 0.473 nan 8.250 nan 0.000 0.465 315 G N -0.504 108.313 108.800 0.027 0.000 2.708 315 G HA2 0.573 4.533 3.960 -0.001 0.000 0.289 315 G HA3 0.573 4.533 3.960 -0.001 0.000 0.289 315 G C -1.555 173.365 174.900 0.035 0.000 1.416 315 G CA -0.273 44.840 45.100 0.020 0.000 0.829 315 G HN 0.356 nan 8.290 nan 0.000 0.480 316 T N -1.579 113.004 114.554 0.048 0.000 2.894 316 T HA 0.721 5.071 4.350 -0.001 0.000 0.309 316 T C -1.342 173.403 174.700 0.075 0.000 1.208 316 T CA 0.243 62.370 62.100 0.046 0.000 1.016 316 T CB 1.570 70.459 68.868 0.035 0.000 1.192 316 T HN 1.689 nan 8.240 nan 0.000 0.491 317 A N 2.511 125.385 122.820 0.090 0.000 2.353 317 A HA 0.729 5.049 4.320 -0.001 0.000 0.299 317 A C -0.145 177.586 177.584 0.245 0.000 1.089 317 A CA -0.528 51.608 52.037 0.166 0.000 0.736 317 A CB 0.257 19.338 19.000 0.135 0.000 1.195 317 A HN 1.579 nan 8.150 nan 0.000 0.447 318 F N 2.253 122.281 119.950 0.131 0.000 3.090 318 F HA -0.246 4.281 4.527 -0.001 0.000 0.282 318 F C 1.439 177.337 175.800 0.163 0.000 0.923 318 F CA 1.689 59.771 58.000 0.137 0.000 0.977 318 F CB -0.842 38.126 39.000 -0.052 0.000 0.954 318 F HN 2.168 nan 8.300 nan 0.000 0.695 319 G N 0.088 108.870 108.800 -0.030 0.000 2.212 319 G HA2 0.051 4.011 3.960 -0.001 0.000 0.267 319 G HA3 0.051 4.011 3.960 -0.001 0.000 0.267 319 G C 2.193 176.783 174.900 -0.517 0.000 1.002 319 G CA 1.208 46.155 45.100 -0.255 0.000 0.729 319 G HN 2.368 nan 8.290 nan 0.000 0.517 320 G N -2.395 106.265 108.800 -0.233 0.000 2.155 320 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 320 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 320 G C 0.403 175.176 174.900 -0.212 0.000 0.983 320 G CA 0.567 45.536 45.100 -0.217 0.000 0.676 320 G HN 1.170 nan 8.290 nan 0.000 0.528 321 W N 1.143 122.418 121.300 -0.043 0.000 2.304 321 W HA 0.542 5.202 4.660 -0.001 0.000 0.313 321 W C 0.948 177.533 176.519 0.110 0.000 1.323 321 W CA -0.826 56.510 57.345 -0.015 0.000 1.223 321 W CB 0.686 30.061 29.460 -0.142 0.000 1.237 321 W HN -0.049 nan 8.180 nan 0.000 0.535 322 K N 3.018 123.609 120.400 0.317 0.000 2.336 322 K HA -0.024 4.296 4.320 -0.001 0.000 0.290 322 K C 1.405 178.152 176.600 0.246 0.000 1.067 322 K CA 0.137 56.555 56.287 0.218 0.000 0.962 322 K CB 0.687 33.277 32.500 0.149 0.000 1.008 322 K HN 0.653 nan 8.250 nan 0.000 0.467 323 S N 2.150 117.996 115.700 0.243 0.000 2.389 323 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 323 S C 1.853 176.519 174.600 0.111 0.000 1.048 323 S CA 1.829 60.157 58.200 0.213 0.000 1.117 323 S CB -0.519 62.682 63.200 0.002 0.000 1.020 323 S HN 0.373 nan 8.310 nan 0.000 0.430 324 V N 3.754 123.701 119.914 0.056 0.000 2.407 324 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 324 V C 2.844 178.963 176.094 0.042 0.000 1.055 324 V CA 2.214 64.535 62.300 0.034 0.000 1.049 324 V CB -1.164 30.671 31.823 0.021 0.000 0.662 324 V HN 0.870 nan 8.190 nan 0.000 0.455 325 E N -0.583 119.654 120.200 0.062 0.000 2.318 325 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 325 E C 2.015 178.647 176.600 0.054 0.000 0.998 325 E CA 1.073 57.508 56.400 0.057 0.000 0.859 325 E CB -0.071 29.670 29.700 0.068 0.000 0.812 325 E HN 0.486 nan 8.360 nan 0.000 0.492 326 S N 0.607 116.349 115.700 0.071 0.000 2.427 326 S HA 0.000 4.470 4.470 -0.001 0.000 0.224 326 S C 2.060 176.563 174.600 -0.162 0.000 1.047 326 S CA 0.501 58.694 58.200 -0.012 0.000 0.953 326 S CB 0.075 63.343 63.200 0.112 0.000 0.824 326 S HN 0.098 nan 8.310 nan 0.000 0.502 327 V N 3.252 123.118 119.914 -0.081 0.000 2.324 327 V HA -0.141 3.979 4.120 -0.001 0.000 0.250 327 V C -0.851 175.188 176.094 -0.092 0.000 1.060 327 V CA 1.919 64.161 62.300 -0.097 0.000 1.042 327 V CB -1.719 30.116 31.823 0.020 0.000 0.650 327 V HN 0.331 nan 8.190 nan 0.000 0.450 328 P HA -0.124 nan 4.420 nan 0.000 0.217 328 P C 1.605 178.877 177.300 -0.047 0.000 1.150 328 P CA 1.352 64.432 63.100 -0.033 0.000 0.832 328 P CB -0.050 31.642 31.700 -0.012 0.000 0.787 329 K N -0.656 119.704 120.400 -0.068 0.000 2.097 329 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 329 K C 2.036 178.571 176.600 -0.107 0.000 1.050 329 K CA 1.032 57.278 56.287 -0.068 0.000 0.938 329 K CB -0.634 31.834 32.500 -0.054 0.000 0.718 329 K HN 0.172 nan 8.250 nan 0.000 0.442 330 L N 0.587 121.687 121.223 -0.204 0.000 2.093 330 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 330 L C 2.324 179.135 176.870 -0.098 0.000 1.085 330 L CA 0.792 55.493 54.840 -0.232 0.000 0.755 330 L CB -0.438 41.381 42.059 -0.399 0.000 0.904 330 L HN -0.021 nan 8.230 nan 0.000 0.435 331 V N -0.846 119.032 119.914 -0.061 0.000 2.343 331 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 331 V C 2.558 178.695 176.094 0.070 0.000 1.051 331 V CA 2.026 64.346 62.300 0.033 0.000 1.036 331 V CB -0.299 31.536 31.823 0.021 0.000 0.654 331 V HN 0.384 nan 8.190 nan 0.000 0.451 332 S N -0.718 114.989 115.700 0.011 0.000 2.399 332 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 332 S C 1.903 176.498 174.600 -0.008 0.000 1.022 332 S CA 1.335 59.534 58.200 -0.001 0.000 0.983 332 S CB -0.249 62.946 63.200 -0.010 0.000 0.803 332 S HN 0.674 nan 8.310 nan 0.000 0.480 333 E N -0.263 119.935 120.200 -0.003 0.000 2.150 333 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 333 E C 1.789 178.394 176.600 0.008 0.000 0.985 333 E CA 0.940 57.338 56.400 -0.004 0.000 0.814 333 E CB -0.150 29.545 29.700 -0.009 0.000 0.752 333 E HN 0.684 nan 8.360 nan 0.000 0.466 334 Y N 1.072 121.322 120.300 -0.083 0.000 2.220 334 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 334 Y C 2.020 177.893 175.900 -0.045 0.000 1.129 334 Y CA 1.379 59.438 58.100 -0.069 0.000 1.161 334 Y CB -0.135 38.282 38.460 -0.071 0.000 0.997 334 Y HN -0.081 nan 8.280 nan 0.000 0.522 335 M N 0.107 119.525 119.600 -0.303 0.000 2.149 335 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 335 M C 2.001 178.148 176.300 -0.255 0.000 1.064 335 M CA 1.942 57.025 55.300 -0.362 0.000 1.102 335 M CB -1.121 31.393 32.600 -0.143 0.000 1.369 335 M HN 0.532 nan 8.290 nan 0.000 0.408 336 S N -0.729 114.878 115.700 -0.155 0.000 2.605 336 S HA 0.095 4.565 4.470 -0.001 0.000 0.217 336 S C 0.697 175.237 174.600 -0.100 0.000 0.958 336 S CA -0.229 57.909 58.200 -0.105 0.000 0.919 336 S CB -0.043 63.123 63.200 -0.057 0.000 0.780 336 S HN 0.386 nan 8.310 nan 0.000 0.507 337 K N 0.222 120.539 120.400 -0.138 0.000 3.391 337 K HA -0.207 4.113 4.320 -0.001 0.000 0.307 337 K C 0.827 177.401 176.600 -0.044 0.000 1.304 337 K CA 1.155 57.383 56.287 -0.098 0.000 0.904 337 K CB -1.859 30.588 32.500 -0.088 0.000 1.293 337 K HN 0.606 nan 8.250 nan 0.000 0.470 338 K N 1.414 121.796 120.400 -0.030 0.000 2.116 338 K HA 0.007 4.326 4.320 -0.001 0.000 0.203 338 K C 1.273 177.865 176.600 -0.013 0.000 1.052 338 K CA 1.254 57.538 56.287 -0.005 0.000 0.952 338 K CB 0.188 32.697 32.500 0.015 0.000 0.729 338 K HN 0.469 nan 8.250 nan 0.000 0.446 339 I N -1.796 118.758 120.570 -0.028 0.000 3.002 339 I HA 0.416 4.586 4.170 -0.001 0.000 0.310 339 I C -1.396 174.775 176.117 0.091 0.000 1.087 339 I CA -1.348 59.918 61.300 -0.057 0.000 1.017 339 I CB 2.161 39.984 38.000 -0.296 0.000 1.226 339 I HN -0.243 nan 8.210 nan 0.000 0.443 340 K N 2.224 122.720 120.400 0.160 0.000 2.118 340 K HA 0.661 4.981 4.320 -0.001 0.000 0.254 340 K C -0.324 176.503 176.600 0.378 0.000 0.961 340 K CA -0.782 55.666 56.287 0.269 0.000 0.876 340 K CB 2.750 35.352 32.500 0.169 0.000 1.077 340 K HN 0.521 nan 8.250 nan 0.000 0.440 341 V N 0.437 120.535 119.914 0.307 0.000 3.177 341 V HA -0.097 4.022 4.120 -0.001 0.000 0.220 341 V C 0.675 176.910 176.094 0.235 0.000 1.395 341 V CA 0.405 62.786 62.300 0.134 0.000 1.317 341 V CB 0.231 31.715 31.823 -0.565 0.000 1.148 341 V HN 0.677 nan 8.190 nan 0.000 0.499 342 D N 1.262 121.765 120.400 0.171 0.000 2.158 342 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 342 D C 1.829 178.206 176.300 0.129 0.000 0.995 342 D CA 1.473 55.555 54.000 0.138 0.000 0.846 342 D CB -0.082 40.805 40.800 0.145 0.000 0.941 342 D HN 0.444 nan 8.370 nan 0.000 0.456 343 E N -0.911 119.358 120.200 0.114 0.000 2.472 343 E HA -0.067 4.282 4.350 -0.001 0.000 0.200 343 E C 1.266 177.892 176.600 0.044 0.000 1.046 343 E CA 0.324 56.726 56.400 0.003 0.000 0.871 343 E CB -0.231 29.336 29.700 -0.222 0.000 0.806 343 E HN 0.393 nan 8.360 nan 0.000 0.533 344 F N -0.562 119.483 119.950 0.158 0.000 2.569 344 F HA 0.053 4.579 4.527 -0.001 0.000 0.295 344 F C 0.613 176.437 175.800 0.040 0.000 1.115 344 F CA -0.025 58.036 58.000 0.103 0.000 1.450 344 F CB 0.444 39.469 39.000 0.042 0.000 1.107 344 F HN -0.253 nan 8.300 nan 0.000 0.563 345 V N 1.561 121.584 119.914 0.182 0.000 2.405 345 V HA 0.043 4.163 4.120 -0.001 0.000 0.264 345 V C 1.043 177.150 176.094 0.021 0.000 1.048 345 V CA 0.640 62.994 62.300 0.090 0.000 0.966 345 V CB 0.312 32.170 31.823 0.058 0.000 1.015 345 V HN 0.402 nan 8.190 nan 0.000 0.477 346 T N 0.268 114.818 114.554 -0.007 0.000 3.001 346 T HA 0.238 4.588 4.350 -0.001 0.000 0.251 346 T C 0.520 174.931 174.700 -0.481 0.000 1.040 346 T CA 0.219 62.206 62.100 -0.188 0.000 0.985 346 T CB 0.180 68.969 68.868 -0.131 0.000 1.011 346 T HN 0.630 nan 8.240 nan 0.000 0.509 347 H N 0.584 119.663 119.070 0.015 0.000 3.012 347 H HA 0.526 5.081 4.556 -0.000 0.000 0.367 347 H C -1.124 174.205 175.328 0.001 0.000 1.211 347 H CA -0.788 55.263 56.048 0.005 0.000 1.139 347 H CB 1.813 31.573 29.762 -0.003 0.000 1.838 347 H HN 0.075 nan 8.280 nan 0.000 0.550 348 N N 1.854 120.631 118.700 0.129 0.000 2.249 348 N HA 0.487 5.227 4.740 -0.001 0.000 0.296 348 N C -0.932 174.613 175.510 0.059 0.000 1.051 348 N CA -0.406 52.685 53.050 0.068 0.000 0.815 348 N CB 2.906 41.417 38.487 0.041 0.000 1.487 348 N HN 0.372 nan 8.380 nan 0.000 0.475 349 L N 0.254 121.500 121.223 0.038 0.000 2.403 349 L HA 0.505 4.844 4.340 -0.001 0.000 0.253 349 L C 0.373 177.265 176.870 0.037 0.000 1.045 349 L CA -0.886 53.973 54.840 0.033 0.000 0.845 349 L CB 1.993 44.064 42.059 0.021 0.000 1.447 349 L HN 0.526 nan 8.230 nan 0.000 0.411 350 S N -0.758 114.971 115.700 0.047 0.000 2.672 350 S HA 0.316 4.785 4.470 -0.001 0.000 0.276 350 S C 0.746 175.427 174.600 0.136 0.000 1.207 350 S CA -0.480 57.765 58.200 0.074 0.000 1.002 350 S CB 1.080 64.317 63.200 0.062 0.000 0.998 350 S HN 0.511 nan 8.310 nan 0.000 0.542 351 F N 1.580 121.505 119.950 -0.042 0.000 2.126 351 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 351 F C 1.700 177.465 175.800 -0.058 0.000 1.096 351 F CA 1.634 59.597 58.000 -0.060 0.000 1.255 351 F CB -1.036 37.936 39.000 -0.046 0.000 0.997 351 F HN 0.640 nan 8.300 nan 0.000 0.479 352 D N 0.224 120.621 120.400 -0.006 0.000 2.221 352 D HA -0.190 4.450 4.640 -0.001 0.000 0.204 352 D C 1.338 177.585 176.300 -0.088 0.000 0.982 352 D CA 1.486 55.413 54.000 -0.123 0.000 0.857 352 D CB -0.399 40.365 40.800 -0.060 0.000 0.934 352 D HN 0.629 nan 8.370 nan 0.000 0.475 353 E N 0.188 120.372 120.200 -0.026 0.000 2.411 353 E HA 0.151 4.500 4.350 -0.001 0.000 0.204 353 E C 1.630 178.226 176.600 -0.007 0.000 1.059 353 E CA -0.222 56.168 56.400 -0.017 0.000 1.112 353 E CB -0.075 29.624 29.700 -0.001 0.000 1.168 353 E HN 0.218 nan 8.360 nan 0.000 0.445 354 I N 1.151 121.707 120.570 -0.023 0.000 2.335 354 I HA -0.297 3.873 4.170 -0.001 0.000 0.251 354 I C 1.469 177.628 176.117 0.071 0.000 1.129 354 I CA 1.113 62.403 61.300 -0.016 0.000 1.402 354 I CB 0.028 37.980 38.000 -0.081 0.000 1.069 354 I HN 0.206 nan 8.210 nan 0.000 0.424 355 N N 1.179 119.924 118.700 0.074 0.000 2.364 355 N HA -0.247 4.493 4.740 -0.001 0.000 0.183 355 N C 1.708 177.324 175.510 0.177 0.000 1.022 355 N CA 1.020 54.169 53.050 0.165 0.000 0.883 355 N CB -0.251 38.253 38.487 0.028 0.000 0.965 355 N HN 0.491 nan 8.380 nan 0.000 0.438 356 K N 1.084 121.528 120.400 0.074 0.000 2.211 356 K HA 0.011 4.331 4.320 -0.001 0.000 0.203 356 K C 1.846 178.445 176.600 -0.002 0.000 1.050 356 K CA 0.816 57.121 56.287 0.030 0.000 0.945 356 K CB 0.062 32.558 32.500 -0.007 0.000 0.732 356 K HN 0.048 nan 8.250 nan 0.000 0.451 357 A N 0.322 123.131 122.820 -0.017 0.000 1.969 357 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 357 A C 1.740 179.204 177.584 -0.200 0.000 1.169 357 A CA 1.032 52.983 52.037 -0.143 0.000 0.635 357 A CB -0.573 18.292 19.000 -0.225 0.000 0.810 357 A HN 0.332 nan 8.150 nan 0.000 0.445 358 F N 0.121 120.047 119.950 -0.041 0.000 2.206 358 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 358 F C 2.402 178.191 175.800 -0.018 0.000 1.090 358 F CA 1.540 59.532 58.000 -0.015 0.000 1.323 358 F CB -0.287 38.772 39.000 0.099 0.000 1.028 358 F HN 0.271 nan 8.300 nan 0.000 0.492 359 E N 0.484 120.800 120.200 0.193 0.000 2.051 359 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 359 E C 2.263 178.874 176.600 0.018 0.000 0.991 359 E CA 1.297 57.775 56.400 0.130 0.000 0.799 359 E CB -0.403 29.342 29.700 0.074 0.000 0.748 359 E HN 0.388 nan 8.360 nan 0.000 0.449 360 L N 0.292 121.471 121.223 -0.073 0.000 2.079 360 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 360 L C 2.557 179.351 176.870 -0.126 0.000 1.081 360 L CA 1.019 55.773 54.840 -0.143 0.000 0.752 360 L CB -0.342 41.554 42.059 -0.270 0.000 0.896 360 L HN 0.256 nan 8.230 nan 0.000 0.433 361 M N -1.269 118.205 119.600 -0.210 0.000 2.132 361 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 361 M C 1.772 177.925 176.300 -0.245 0.000 1.065 361 M CA 1.323 56.458 55.300 -0.275 0.000 1.122 361 M CB -0.460 31.862 32.600 -0.463 0.000 1.365 361 M HN 0.283 nan 8.290 nan 0.000 0.411 362 H N -0.624 118.499 119.070 0.088 0.000 2.547 362 H HA 0.141 4.697 4.556 -0.000 0.000 0.274 362 H C 1.920 177.285 175.328 0.062 0.000 1.024 362 H CA 1.036 57.138 56.048 0.090 0.000 1.155 362 H CB -0.265 29.558 29.762 0.102 0.000 1.344 362 H HN 0.410 nan 8.280 nan 0.000 0.598 363 S N -1.412 114.337 115.700 0.082 0.000 2.506 363 S HA 0.201 4.670 4.470 -0.001 0.000 0.219 363 S C 1.846 176.474 174.600 0.046 0.000 1.031 363 S CA 0.414 58.649 58.200 0.058 0.000 0.911 363 S CB 0.487 63.702 63.200 0.025 0.000 0.812 363 S HN 0.425 nan 8.310 nan 0.000 0.497 364 G N 1.863 110.686 108.800 0.038 0.000 2.148 364 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 364 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 364 G C 0.539 175.461 174.900 0.037 0.000 0.981 364 G CA 0.556 45.680 45.100 0.039 0.000 0.670 364 G HN 0.558 nan 8.290 nan 0.000 0.528 365 K N 0.239 120.662 120.400 0.038 0.000 2.417 365 K HA 0.307 4.627 4.320 -0.001 0.000 0.196 365 K C 1.015 177.702 176.600 0.145 0.000 1.023 365 K CA 0.751 57.083 56.287 0.074 0.000 1.122 365 K CB 0.351 32.893 32.500 0.070 0.000 0.850 365 K HN 0.614 nan 8.250 nan 0.000 0.521 366 S N -1.170 114.595 115.700 0.108 0.000 2.627 366 S HA 0.438 4.908 4.470 -0.001 0.000 0.283 366 S C 0.376 175.041 174.600 0.108 0.000 1.127 366 S CA -0.962 57.343 58.200 0.175 0.000 0.863 366 S CB 1.334 64.647 63.200 0.188 0.000 1.121 366 S HN -0.182 nan 8.310 nan 0.000 0.479 367 I N 0.010 120.652 120.570 0.120 0.000 3.196 367 I HA 0.426 4.595 4.170 -0.001 0.000 0.248 367 I C 0.451 176.634 176.117 0.109 0.000 1.105 367 I CA 0.659 62.022 61.300 0.106 0.000 1.482 367 I CB -0.365 37.703 38.000 0.113 0.000 1.400 367 I HN 0.575 nan 8.210 nan 0.000 0.464 368 R N 0.481 121.054 120.500 0.122 0.000 2.564 368 R HA 0.449 4.788 4.340 -0.001 0.000 0.284 368 R C -1.159 175.194 176.300 0.089 0.000 1.031 368 R CA -0.316 55.836 56.100 0.086 0.000 0.904 368 R CB 1.977 32.329 30.300 0.087 0.000 1.199 368 R HN 0.007 nan 8.270 nan 0.000 0.443 369 T N 2.026 116.607 114.554 0.046 0.000 2.758 369 T HA 0.373 4.723 4.350 -0.001 0.000 0.285 369 T C -0.066 174.642 174.700 0.013 0.000 0.981 369 T CA -0.445 61.687 62.100 0.054 0.000 0.965 369 T CB 1.641 70.510 68.868 0.003 0.000 0.927 369 T HN 0.105 nan 8.240 nan 0.000 0.448 370 V N 4.522 124.450 119.914 0.024 0.000 2.407 370 V HA 0.345 4.464 4.120 -0.001 0.000 0.278 370 V C 0.085 176.176 176.094 -0.004 0.000 1.037 370 V CA -0.657 61.644 62.300 0.002 0.000 0.900 370 V CB 1.528 33.352 31.823 0.001 0.000 0.983 370 V HN 0.667 nan 8.190 nan 0.000 0.459 371 V N 5.548 125.449 119.914 -0.022 0.000 2.370 371 V HA 0.328 4.447 4.120 -0.001 0.000 0.279 371 V C 0.290 176.353 176.094 -0.053 0.000 1.029 371 V CA -0.792 61.493 62.300 -0.024 0.000 0.870 371 V CB 1.437 33.239 31.823 -0.035 0.000 0.984 371 V HN 0.844 nan 8.190 nan 0.000 0.451 372 K N 5.752 126.135 120.400 -0.029 0.000 2.312 372 K HA 0.336 4.656 4.320 -0.001 0.000 0.287 372 K C -0.066 176.481 176.600 -0.087 0.000 1.062 372 K CA -0.622 55.634 56.287 -0.051 0.000 0.934 372 K CB 0.513 33.004 32.500 -0.015 0.000 1.027 372 K HN 0.450 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.453 120.570 -0.195 0.000 2.984 373 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 373 I CA 0.000 61.108 61.300 -0.320 0.000 1.566 373 I CB 0.000 37.749 38.000 -0.417 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494