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 1m6h_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 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 N N 1.582 120.267 118.700 -0.024 0.000 2.411 2 N HA 0.359 5.099 4.740 -0.000 0.000 0.259 2 N C -0.406 175.084 175.510 -0.033 0.000 1.103 2 N CA -0.399 52.632 53.050 -0.031 0.000 0.954 2 N CB 0.802 39.271 38.487 -0.031 0.000 1.085 2 N HN 0.570 nan 8.380 nan 0.000 0.485 3 E N 1.058 121.233 120.200 -0.040 0.000 2.292 3 E HA 0.273 4.622 4.350 -0.000 0.000 0.258 3 E C 0.029 176.602 176.600 -0.046 0.000 1.115 3 E CA -0.689 55.688 56.400 -0.037 0.000 0.929 3 E CB 1.269 30.947 29.700 -0.037 0.000 1.161 3 E HN 0.126 nan 8.360 nan 0.000 0.453 4 V N 1.615 121.510 119.914 -0.033 0.000 2.715 4 V HA 0.122 4.242 4.120 -0.000 0.000 0.299 4 V C 0.557 176.623 176.094 -0.046 0.000 1.054 4 V CA 0.106 62.390 62.300 -0.027 0.000 1.077 4 V CB 0.376 32.196 31.823 -0.005 0.000 0.972 4 V HN 0.402 nan 8.190 nan 0.000 0.484 5 I N 4.737 125.273 120.570 -0.057 0.000 2.404 5 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 5 I C 0.028 176.136 176.117 -0.016 0.000 0.992 5 I CA -0.626 60.616 61.300 -0.097 0.000 1.149 5 I CB 1.547 39.388 38.000 -0.265 0.000 1.315 5 I HN 0.512 nan 8.210 nan 0.000 0.446 6 K N 6.180 126.580 120.400 -0.001 0.000 2.263 6 K HA 0.560 4.880 4.320 -0.000 0.000 0.272 6 K C -0.816 175.832 176.600 0.080 0.000 1.033 6 K CA -0.471 55.844 56.287 0.048 0.000 0.884 6 K CB 1.412 33.937 32.500 0.041 0.000 1.107 6 K HN 0.776 nan 8.250 nan 0.000 0.460 7 C N -0.026 119.348 119.300 0.123 0.000 3.311 7 C HA 0.567 5.027 4.460 -0.000 0.000 0.366 7 C C -0.992 174.097 174.990 0.164 0.000 1.694 7 C CA -1.238 57.885 59.018 0.176 0.000 1.244 7 C CB 1.026 28.946 27.740 0.300 0.000 2.038 7 C HN 0.860 nan 8.230 nan 0.000 0.436 8 K N 0.963 121.484 120.400 0.202 0.000 2.110 8 K HA 0.764 5.084 4.320 -0.000 0.000 0.263 8 K C -0.561 176.225 176.600 0.311 0.000 0.975 8 K CA 0.143 56.561 56.287 0.219 0.000 0.895 8 K CB 1.431 34.088 32.500 0.261 0.000 1.060 8 K HN 1.391 nan 8.250 nan 0.000 0.448 9 A N 1.742 124.684 122.820 0.204 0.000 2.604 9 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 9 A C -1.679 175.895 177.584 -0.015 0.000 1.067 9 A CA -0.744 51.420 52.037 0.212 0.000 0.683 9 A CB 1.550 20.549 19.000 -0.001 0.000 1.281 9 A HN 0.727 nan 8.150 nan 0.000 0.407 10 A N 1.194 124.026 122.820 0.020 0.000 2.316 10 A HA 0.586 4.905 4.320 -0.000 0.000 0.311 10 A C -0.331 177.172 177.584 -0.136 0.000 1.339 10 A CA -0.271 51.672 52.037 -0.158 0.000 0.960 10 A CB -0.335 18.568 19.000 -0.163 0.000 1.152 10 A HN 1.233 nan 8.150 nan 0.000 0.547 11 V N 2.132 121.893 119.914 -0.255 0.000 2.481 11 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 11 V C 0.707 176.549 176.094 -0.421 0.000 1.042 11 V CA -0.174 61.857 62.300 -0.448 0.000 0.928 11 V CB 1.502 32.828 31.823 -0.829 0.000 0.986 11 V HN 0.973 nan 8.190 nan 0.000 0.462 12 A N 4.004 126.639 122.820 -0.309 0.000 2.444 12 A HA 0.399 4.719 4.320 -0.000 0.000 0.332 12 A C 0.217 177.817 177.584 0.027 0.000 1.430 12 A CA -0.491 51.511 52.037 -0.058 0.000 0.975 12 A CB -0.133 18.975 19.000 0.179 0.000 1.147 12 A HN 0.988 nan 8.150 nan 0.000 0.524 13 W N 1.504 122.840 121.300 0.061 0.000 2.436 13 W HA 0.076 4.736 4.660 -0.000 0.000 0.284 13 W C 1.183 177.683 176.519 -0.032 0.000 1.225 13 W CA 1.223 58.595 57.345 0.045 0.000 1.271 13 W CB 0.342 29.788 29.460 -0.023 0.000 1.114 13 W HN 0.777 nan 8.180 nan 0.000 0.559 14 E N -1.257 118.880 120.200 -0.106 0.000 2.437 14 E HA 0.635 4.985 4.350 -0.000 0.000 0.280 14 E C -1.015 174.917 176.600 -1.114 0.000 1.044 14 E CA -1.189 54.817 56.400 -0.656 0.000 0.826 14 E CB 1.030 30.564 29.700 -0.276 0.000 1.358 14 E HN -0.185 nan 8.360 nan 0.000 0.459 15 A N 0.104 122.137 122.820 -1.312 0.000 2.332 15 A HA 0.570 4.890 4.320 -0.000 0.000 0.258 15 A C 1.276 178.647 177.584 -0.355 0.000 1.087 15 A CA 0.468 52.032 52.037 -0.788 0.000 0.802 15 A CB -0.454 18.264 19.000 -0.471 0.000 1.042 15 A HN 1.565 nan 8.150 nan 0.000 0.489 16 G N -0.192 108.487 108.800 -0.201 0.000 2.189 16 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 16 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 16 G C 0.303 175.131 174.900 -0.120 0.000 0.975 16 G CA 0.958 45.983 45.100 -0.126 0.000 0.644 16 G HN 0.725 nan 8.290 nan 0.000 0.537 17 K N 0.383 120.693 120.400 -0.150 0.000 2.221 17 K HA 0.597 4.917 4.320 -0.000 0.000 0.243 17 K C -2.544 173.979 176.600 -0.129 0.000 0.968 17 K CA -2.099 54.118 56.287 -0.116 0.000 0.846 17 K CB 1.285 33.728 32.500 -0.096 0.000 1.141 17 K HN -0.018 nan 8.250 nan 0.000 0.434 18 P HA 0.170 nan 4.420 nan 0.000 0.272 18 P C -0.200 177.014 177.300 -0.143 0.000 1.223 18 P CA -0.268 62.745 63.100 -0.145 0.000 0.784 18 P CB 0.433 32.075 31.700 -0.097 0.000 0.923 19 L N 1.168 122.259 121.223 -0.219 0.000 2.461 19 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 19 L C 0.684 177.480 176.870 -0.122 0.000 1.197 19 L CA 0.219 54.947 54.840 -0.186 0.000 0.836 19 L CB 0.152 42.062 42.059 -0.248 0.000 1.105 19 L HN 0.464 nan 8.230 nan 0.000 0.477 20 S N 2.380 118.034 115.700 -0.077 0.000 2.478 20 S HA 0.513 4.983 4.470 -0.000 0.000 0.312 20 S C -0.404 174.150 174.600 -0.076 0.000 1.094 20 S CA -0.956 57.235 58.200 -0.015 0.000 1.081 20 S CB 1.527 64.835 63.200 0.181 0.000 1.007 20 S HN 0.303 nan 8.310 nan 0.000 0.475 21 I N 3.840 124.336 120.570 -0.124 0.000 2.494 21 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 21 I C 0.629 176.715 176.117 -0.052 0.000 1.106 21 I CA 0.587 61.778 61.300 -0.181 0.000 1.369 21 I CB -0.769 37.098 38.000 -0.223 0.000 1.410 21 I HN 0.731 nan 8.210 nan 0.000 0.523 22 E N 5.202 125.386 120.200 -0.026 0.000 2.339 22 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 22 E C -0.605 176.027 176.600 0.053 0.000 0.934 22 E CA -0.800 55.636 56.400 0.060 0.000 0.802 22 E CB 2.160 31.935 29.700 0.125 0.000 1.275 22 E HN 0.420 nan 8.360 nan 0.000 0.427 23 E N 1.725 121.973 120.200 0.080 0.000 2.134 23 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 23 E C -0.506 176.147 176.600 0.089 0.000 0.959 23 E CA -0.305 56.143 56.400 0.081 0.000 0.783 23 E CB 0.679 30.424 29.700 0.074 0.000 1.095 23 E HN 0.432 nan 8.360 nan 0.000 0.399 24 I N 0.144 120.766 120.570 0.087 0.000 3.170 24 I HA 0.609 4.779 4.170 -0.000 0.000 0.312 24 I C -1.016 175.165 176.117 0.107 0.000 1.085 24 I CA -1.094 60.261 61.300 0.090 0.000 0.999 24 I CB 2.015 40.046 38.000 0.052 0.000 1.233 24 I HN 0.202 nan 8.210 nan 0.000 0.467 25 E N 1.661 121.935 120.200 0.123 0.000 2.187 25 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 25 E C -1.328 175.368 176.600 0.161 0.000 0.896 25 E CA -0.633 55.834 56.400 0.112 0.000 0.766 25 E CB 2.386 32.137 29.700 0.085 0.000 1.142 25 E HN 0.446 nan 8.360 nan 0.000 0.408 26 V N 2.567 122.562 119.914 0.136 0.000 2.334 26 V HA 0.582 4.702 4.120 -0.000 0.000 0.281 26 V C 0.236 176.352 176.094 0.037 0.000 1.016 26 V CA -0.990 61.399 62.300 0.149 0.000 0.832 26 V CB 1.167 33.115 31.823 0.208 0.000 0.999 26 V HN 0.865 nan 8.190 nan 0.000 0.439 27 A N 8.724 131.545 122.820 0.002 0.000 2.448 27 A HA 0.533 4.852 4.320 -0.000 0.000 0.239 27 A C -1.872 175.693 177.584 -0.031 0.000 1.080 27 A CA -0.743 51.283 52.037 -0.018 0.000 0.779 27 A CB -0.184 18.800 19.000 -0.027 0.000 1.026 27 A HN 0.642 nan 8.150 nan 0.000 0.499 28 P HA 0.233 nan 4.420 nan 0.000 0.272 28 P C -2.752 174.528 177.300 -0.033 0.000 1.240 28 P CA -1.398 61.682 63.100 -0.033 0.000 0.791 28 P CB -0.582 31.099 31.700 -0.032 0.000 0.978 29 P HA 0.179 nan 4.420 nan 0.000 0.271 29 P C 0.205 177.482 177.300 -0.037 0.000 1.233 29 P CA 0.368 63.450 63.100 -0.030 0.000 0.764 29 P CB 0.288 31.975 31.700 -0.021 0.000 0.825 30 K N 2.016 122.392 120.400 -0.040 0.000 2.440 30 K HA 0.536 4.856 4.320 -0.000 0.000 0.252 30 K C 0.494 177.068 176.600 -0.044 0.000 1.044 30 K CA -0.791 55.473 56.287 -0.038 0.000 0.962 30 K CB 0.244 32.724 32.500 -0.034 0.000 1.269 30 K HN 0.412 nan 8.250 nan 0.000 0.505 31 A N 1.309 124.105 122.820 -0.041 0.000 2.565 31 A HA -0.053 4.267 4.320 -0.000 0.000 0.237 31 A C -0.119 177.457 177.584 -0.014 0.000 1.053 31 A CA 0.326 52.321 52.037 -0.072 0.000 0.755 31 A CB -0.445 18.546 19.000 -0.016 0.000 0.980 31 A HN 0.870 nan 8.150 nan 0.000 0.506 32 H N -0.018 119.038 119.070 -0.024 0.000 2.741 32 H HA -0.132 4.424 4.556 -0.000 0.000 0.305 32 H C 0.037 175.346 175.328 -0.032 0.000 1.169 32 H CA 1.680 57.713 56.048 -0.025 0.000 1.144 32 H CB -1.252 28.494 29.762 -0.026 0.000 1.397 32 H HN 0.872 nan 8.280 nan 0.000 0.409 33 E N -0.494 119.717 120.200 0.017 0.000 2.359 33 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 33 E C -0.326 176.274 176.600 -0.001 0.000 0.920 33 E CA -1.101 55.301 56.400 0.002 0.000 0.788 33 E CB 2.998 32.684 29.700 -0.023 0.000 1.279 33 E HN -0.034 nan 8.360 nan 0.000 0.438 34 V N 1.491 121.410 119.914 0.008 0.000 2.623 34 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 34 V C -0.619 175.499 176.094 0.040 0.000 1.054 34 V CA -0.758 61.554 62.300 0.020 0.000 0.882 34 V CB 1.884 33.722 31.823 0.025 0.000 1.002 34 V HN 0.531 nan 8.190 nan 0.000 0.424 35 R N 4.372 124.902 120.500 0.051 0.000 2.229 35 R HA 0.720 5.060 4.340 -0.000 0.000 0.328 35 R C -1.123 175.256 176.300 0.131 0.000 1.009 35 R CA -0.314 55.842 56.100 0.093 0.000 0.864 35 R CB 0.801 31.147 30.300 0.076 0.000 1.085 35 R HN 0.708 nan 8.270 nan 0.000 0.453 36 I N 3.618 124.280 120.570 0.154 0.000 2.441 36 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 36 I C -0.164 176.020 176.117 0.113 0.000 0.994 36 I CA -0.848 60.523 61.300 0.119 0.000 1.144 36 I CB 1.982 40.020 38.000 0.064 0.000 1.314 36 I HN 0.454 nan 8.210 nan 0.000 0.445 37 K N 6.715 127.122 120.400 0.012 0.000 2.267 37 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 37 K C -0.673 175.774 176.600 -0.255 0.000 1.078 37 K CA -0.579 55.505 56.287 -0.339 0.000 0.903 37 K CB 0.606 32.936 32.500 -0.283 0.000 1.111 37 K HN 0.439 nan 8.250 nan 0.000 0.475 38 I N 6.662 127.056 120.570 -0.293 0.000 2.416 38 I HA -0.027 4.143 4.170 -0.000 0.000 0.288 38 I C 1.289 177.271 176.117 -0.225 0.000 1.051 38 I CA -0.060 61.121 61.300 -0.198 0.000 1.375 38 I CB 0.800 38.698 38.000 -0.170 0.000 1.407 38 I HN 0.746 nan 8.210 nan 0.000 0.516 39 I N 4.553 125.033 120.570 -0.152 0.000 2.927 39 I HA 0.191 4.361 4.170 -0.000 0.000 0.268 39 I C 0.956 177.003 176.117 -0.116 0.000 1.153 39 I CA 0.621 61.842 61.300 -0.130 0.000 1.459 39 I CB -0.074 37.876 38.000 -0.083 0.000 1.149 39 I HN 0.594 nan 8.210 nan 0.000 0.443 40 A N -0.463 122.301 122.820 -0.093 0.000 2.574 40 A HA 0.685 5.004 4.320 -0.000 0.000 0.297 40 A C -0.487 177.071 177.584 -0.043 0.000 1.062 40 A CA -0.252 51.744 52.037 -0.068 0.000 0.686 40 A CB 2.073 21.047 19.000 -0.044 0.000 1.285 40 A HN 0.058 nan 8.150 nan 0.000 0.403 41 T N -0.691 113.856 114.554 -0.011 0.000 2.816 41 T HA 0.855 5.205 4.350 -0.000 0.000 0.299 41 T C -0.980 173.761 174.700 0.068 0.000 1.230 41 T CA 0.399 62.532 62.100 0.055 0.000 1.007 41 T CB 1.620 70.590 68.868 0.170 0.000 1.289 41 T HN 2.325 nan 8.240 nan 0.000 0.508 42 A N 0.998 123.875 122.820 0.096 0.000 2.593 42 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 42 A C -1.462 176.162 177.584 0.066 0.000 1.126 42 A CA -0.570 51.490 52.037 0.038 0.000 0.695 42 A CB 1.443 20.432 19.000 -0.018 0.000 1.290 42 A HN 0.770 nan 8.150 nan 0.000 0.414 43 V N 0.292 120.168 119.914 -0.064 0.000 2.394 43 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 43 V C 0.159 176.167 176.094 -0.144 0.000 1.031 43 V CA -0.592 61.617 62.300 -0.152 0.000 0.881 43 V CB 0.803 32.279 31.823 -0.579 0.000 0.982 43 V HN 1.066 nan 8.190 nan 0.000 0.451 44 C N 5.510 124.743 119.300 -0.111 0.000 2.399 44 C HA 0.490 4.950 4.460 -0.000 0.000 0.348 44 C C 2.163 177.161 174.990 0.012 0.000 1.183 44 C CA -0.386 58.599 59.018 -0.055 0.000 2.023 44 C CB 1.073 28.715 27.740 -0.164 0.000 2.361 44 C HN 1.064 nan 8.230 nan 0.000 0.521 45 H N 1.712 120.814 119.070 0.053 0.000 2.426 45 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 45 H C 1.418 176.852 175.328 0.176 0.000 1.107 45 H CA 2.210 58.304 56.048 0.078 0.000 1.298 45 H CB -1.297 28.498 29.762 0.056 0.000 1.377 45 H HN 0.727 nan 8.280 nan 0.000 0.519 46 T N 1.521 115.864 114.554 -0.353 0.000 2.821 46 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 46 T C 1.520 176.356 174.700 0.227 0.000 1.046 46 T CA 1.336 63.397 62.100 -0.065 0.000 1.139 46 T CB -0.133 68.591 68.868 -0.241 0.000 0.871 46 T HN 0.468 nan 8.240 nan 0.000 0.454 47 D N 1.524 122.095 120.400 0.286 0.000 2.097 47 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 47 D C 2.444 178.980 176.300 0.393 0.000 0.989 47 D CA 1.271 55.467 54.000 0.326 0.000 0.827 47 D CB -0.289 40.744 40.800 0.387 0.000 0.966 47 D HN 0.409 nan 8.370 nan 0.000 0.456 48 A N 0.717 123.794 122.820 0.429 0.000 1.902 48 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 48 A C 2.173 179.975 177.584 0.363 0.000 1.181 48 A CA 1.295 53.621 52.037 0.482 0.000 0.623 48 A CB -1.040 18.150 19.000 0.318 0.000 0.818 48 A HN 0.305 nan 8.150 nan 0.000 0.443 49 Y N 1.425 121.846 120.300 0.203 0.000 2.097 49 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 49 Y C 2.614 178.609 175.900 0.158 0.000 1.152 49 Y CA 2.350 60.554 58.100 0.172 0.000 1.136 49 Y CB -1.006 37.541 38.460 0.145 0.000 0.975 49 Y HN 0.303 nan 8.280 nan 0.000 0.498 50 T N 1.226 115.790 114.554 0.017 0.000 2.720 50 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 50 T C 1.825 176.548 174.700 0.038 0.000 1.037 50 T CA 1.594 63.634 62.100 -0.100 0.000 1.144 50 T CB -0.711 68.122 68.868 -0.059 0.000 0.864 50 T HN 0.315 nan 8.240 nan 0.000 0.444 51 L N 1.941 123.228 121.223 0.107 0.000 2.141 51 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 51 L C 2.562 179.482 176.870 0.084 0.000 1.094 51 L CA 1.823 56.759 54.840 0.160 0.000 0.763 51 L CB -0.878 41.194 42.059 0.022 0.000 0.908 51 L HN 0.343 nan 8.230 nan 0.000 0.437 52 S N -0.771 114.975 115.700 0.077 0.000 2.400 52 S HA 0.002 4.471 4.470 -0.000 0.000 0.232 52 S C 1.781 176.378 174.600 -0.006 0.000 1.025 52 S CA 0.985 59.217 58.200 0.054 0.000 0.993 52 S CB -0.761 62.510 63.200 0.119 0.000 0.808 52 S HN 0.882 nan 8.310 nan 0.000 0.478 53 G N 0.387 109.176 108.800 -0.018 0.000 2.176 53 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.232 53 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.232 53 G C 0.718 175.587 174.900 -0.051 0.000 0.986 53 G CA 0.071 45.161 45.100 -0.016 0.000 0.643 53 G HN 1.429 nan 8.290 nan 0.000 0.522 54 A N -0.218 122.538 122.820 -0.107 0.000 2.259 54 A HA 0.477 4.797 4.320 -0.000 0.000 0.208 54 A C 0.705 178.189 177.584 -0.167 0.000 1.201 54 A CA 1.220 53.219 52.037 -0.064 0.000 0.824 54 A CB -0.015 19.030 19.000 0.076 0.000 0.838 54 A HN 0.461 nan 8.150 nan 0.000 0.485 55 D N -0.669 119.534 120.400 -0.328 0.000 2.329 55 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 55 D C -1.644 174.622 176.300 -0.056 0.000 1.088 55 D CA -2.047 51.784 54.000 -0.282 0.000 0.835 55 D CB 1.502 42.001 40.800 -0.501 0.000 1.078 55 D HN -0.079 nan 8.370 nan 0.000 0.495 56 P HA -0.119 nan 4.420 nan 0.000 0.214 56 P C 0.335 177.651 177.300 0.027 0.000 1.163 56 P CA 1.016 64.135 63.100 0.033 0.000 0.889 56 P CB 0.292 32.021 31.700 0.049 0.000 0.790 57 E N -0.391 119.824 120.200 0.025 0.000 2.320 57 E HA 0.187 4.537 4.350 -0.000 0.000 0.189 57 E C 0.772 177.371 176.600 -0.001 0.000 1.100 57 E CA 0.077 56.486 56.400 0.015 0.000 1.009 57 E CB -0.558 29.150 29.700 0.013 0.000 1.145 57 E HN 0.141 nan 8.360 nan 0.000 0.454 58 G N 0.592 109.387 108.800 -0.008 0.000 2.327 58 G HA2 0.312 4.272 3.960 -0.000 0.000 0.302 58 G HA3 0.312 4.272 3.960 -0.000 0.000 0.302 58 G C -0.022 174.840 174.900 -0.063 0.000 1.113 58 G CA -0.325 44.740 45.100 -0.058 0.000 0.921 58 G HN 0.121 nan 8.290 nan 0.000 0.425 59 C N 1.431 120.618 119.300 -0.188 0.000 2.401 59 C HA 0.847 5.307 4.460 -0.000 0.000 0.356 59 C C -0.442 174.291 174.990 -0.429 0.000 1.192 59 C CA -0.580 58.361 59.018 -0.128 0.000 2.028 59 C CB 0.763 28.473 27.740 -0.050 0.000 2.344 59 C HN 0.616 nan 8.230 nan 0.000 0.525 60 F N 0.701 120.656 119.950 0.009 0.000 2.613 60 F HA 0.572 5.099 4.527 -0.000 0.000 0.310 60 F C -1.973 173.851 175.800 0.041 0.000 1.085 60 F CA -1.361 56.641 58.000 0.003 0.000 0.945 60 F CB 1.236 40.240 39.000 0.006 0.000 1.298 60 F HN 0.427 nan 8.300 nan 0.000 0.455 61 P HA 0.515 nan 4.420 nan 0.000 0.276 61 P C -1.420 175.832 177.300 -0.079 0.000 1.252 61 P CA -0.398 62.800 63.100 0.164 0.000 0.802 61 P CB 2.372 34.083 31.700 0.018 0.000 1.035 62 V N 0.791 120.588 119.914 -0.195 0.000 3.120 62 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 62 V C -1.253 174.667 176.094 -0.290 0.000 1.238 62 V CA -0.976 61.162 62.300 -0.269 0.000 1.008 62 V CB 2.216 33.792 31.823 -0.412 0.000 1.064 62 V HN 0.378 nan 8.190 nan 0.000 0.434 63 I N 6.292 126.695 120.570 -0.278 0.000 2.337 63 I HA 0.343 4.512 4.170 -0.000 0.000 0.285 63 I C 0.280 176.269 176.117 -0.213 0.000 1.041 63 I CA -0.194 60.939 61.300 -0.279 0.000 1.199 63 I CB 1.054 38.742 38.000 -0.520 0.000 1.370 63 I HN 0.495 nan 8.210 nan 0.000 0.470 64 L N 5.060 126.137 121.223 -0.242 0.000 2.598 64 L HA 0.638 4.978 4.340 -0.000 0.000 0.202 64 L C 0.783 177.163 176.870 -0.818 0.000 1.190 64 L CA -0.399 54.131 54.840 -0.517 0.000 0.869 64 L CB 0.080 41.874 42.059 -0.442 0.000 1.529 64 L HN 0.748 nan 8.230 nan 0.000 0.520 65 G N -0.105 108.095 108.800 -1.001 0.000 3.338 65 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.686 65 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.686 65 G C -0.398 174.345 174.900 -0.262 0.000 1.053 65 G CA -0.091 44.193 45.100 -1.361 0.000 0.852 65 G HN 1.073 nan 8.290 nan 0.000 0.545 66 H N 0.008 118.922 119.070 -0.260 0.000 3.540 66 H HA 0.283 4.839 4.556 -0.000 0.000 0.259 66 H C -0.060 175.232 175.328 -0.060 0.000 1.197 66 H CA 0.317 56.276 56.048 -0.149 0.000 1.136 66 H CB 0.727 30.335 29.762 -0.256 0.000 1.605 66 H HN 0.558 nan 8.280 nan 0.000 0.657 67 E N 1.416 121.444 120.200 -0.286 0.000 2.121 67 E HA 0.546 4.896 4.350 -0.000 0.000 0.255 67 E C -0.360 176.201 176.600 -0.064 0.000 0.906 67 E CA -0.569 55.733 56.400 -0.164 0.000 0.745 67 E CB 1.818 31.394 29.700 -0.207 0.000 1.155 67 E HN 0.540 nan 8.360 nan 0.000 0.424 68 G N 1.142 109.923 108.800 -0.032 0.000 2.684 68 G HA2 0.753 4.713 3.960 -0.000 0.000 0.290 68 G HA3 0.753 4.713 3.960 -0.000 0.000 0.290 68 G C -1.638 173.248 174.900 -0.023 0.000 1.425 68 G CA -0.539 44.548 45.100 -0.022 0.000 0.822 68 G HN 0.452 nan 8.290 nan 0.000 0.482 69 A N -1.107 121.694 122.820 -0.032 0.000 2.520 69 A HA 1.019 5.339 4.320 -0.000 0.000 0.298 69 A C 0.058 177.618 177.584 -0.041 0.000 1.051 69 A CA 0.280 52.298 52.037 -0.031 0.000 0.690 69 A CB 1.744 20.723 19.000 -0.034 0.000 1.281 69 A HN 2.294 nan 8.150 nan 0.000 0.402 70 G N -0.215 108.565 108.800 -0.033 0.000 2.588 70 G HA2 0.608 4.568 3.960 -0.000 0.000 0.281 70 G HA3 0.608 4.568 3.960 -0.000 0.000 0.281 70 G C -1.659 173.227 174.900 -0.024 0.000 1.223 70 G CA -0.381 44.693 45.100 -0.044 0.000 0.871 70 G HN 0.906 nan 8.290 nan 0.000 0.492 71 I N 0.355 120.913 120.570 -0.021 0.000 2.582 71 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 71 I C -0.206 175.928 176.117 0.029 0.000 1.066 71 I CA -1.114 60.188 61.300 0.004 0.000 1.053 71 I CB 2.468 40.471 38.000 0.004 0.000 1.241 71 I HN 0.187 nan 8.210 nan 0.000 0.421 72 V N 5.285 125.220 119.914 0.035 0.000 2.485 72 V HA -0.031 4.089 4.120 -0.000 0.000 0.287 72 V C 1.282 177.418 176.094 0.070 0.000 1.022 72 V CA 0.412 62.742 62.300 0.050 0.000 1.067 72 V CB 0.667 32.511 31.823 0.035 0.000 0.967 72 V HN 0.862 nan 8.190 nan 0.000 0.479 73 E N 3.432 123.696 120.200 0.107 0.000 2.102 73 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 73 E C 0.673 177.311 176.600 0.063 0.000 0.971 73 E CA 1.093 57.568 56.400 0.126 0.000 0.821 73 E CB 0.755 30.597 29.700 0.237 0.000 0.777 73 E HN 0.862 nan 8.360 nan 0.000 0.460 74 S N -0.923 114.806 115.700 0.049 0.000 2.595 74 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 74 S C -0.703 173.904 174.600 0.013 0.000 1.145 74 S CA -0.429 57.783 58.200 0.019 0.000 0.825 74 S CB 1.429 64.630 63.200 0.002 0.000 1.107 74 S HN 0.181 nan 8.310 nan 0.000 0.461 75 V N -0.854 119.058 119.914 -0.004 0.000 2.914 75 V HA 1.032 5.151 4.120 -0.000 0.000 0.314 75 V C 0.537 176.610 176.094 -0.035 0.000 1.084 75 V CA -0.041 62.250 62.300 -0.015 0.000 0.963 75 V CB 1.142 32.955 31.823 -0.016 0.000 1.025 75 V HN 1.492 nan 8.190 nan 0.000 0.432 76 G N 1.024 109.793 108.800 -0.052 0.000 2.525 76 G HA2 0.483 4.443 3.960 -0.000 0.000 0.287 76 G HA3 0.483 4.443 3.960 -0.000 0.000 0.287 76 G C -0.272 174.556 174.900 -0.120 0.000 1.350 76 G CA -0.818 44.238 45.100 -0.074 0.000 1.039 76 G HN 0.935 nan 8.290 nan 0.000 0.513 77 E N -0.788 119.332 120.200 -0.133 0.000 2.481 77 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 77 E C 1.308 177.707 176.600 -0.335 0.000 0.992 77 E CA 1.152 57.450 56.400 -0.169 0.000 0.938 77 E CB 0.379 30.001 29.700 -0.130 0.000 0.933 77 E HN 0.941 nan 8.360 nan 0.000 0.453 78 G N 1.638 110.272 108.800 -0.276 0.000 2.212 78 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.266 78 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.266 78 G C 0.323 175.061 174.900 -0.269 0.000 0.978 78 G CA 0.279 45.168 45.100 -0.352 0.000 0.632 78 G HN 0.423 nan 8.290 nan 0.000 0.537 79 V N 2.133 121.917 119.914 -0.217 0.000 2.427 79 V HA 0.504 4.624 4.120 -0.000 0.000 0.268 79 V C 1.447 177.521 176.094 -0.034 0.000 1.046 79 V CA 1.117 63.371 62.300 -0.077 0.000 0.970 79 V CB 1.001 32.790 31.823 -0.057 0.000 1.001 79 V HN 0.706 nan 8.190 nan 0.000 0.476 80 T N 0.668 115.222 114.554 -0.000 0.000 2.954 80 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 80 T C 1.316 176.022 174.700 0.011 0.000 0.983 80 T CA -0.268 61.834 62.100 0.003 0.000 0.941 80 T CB 0.090 68.962 68.868 0.008 0.000 1.141 80 T HN 0.469 nan 8.240 nan 0.000 0.500 81 K N 0.732 121.144 120.400 0.020 0.000 2.217 81 K HA 0.282 4.602 4.320 -0.000 0.000 0.202 81 K C 0.306 176.915 176.600 0.016 0.000 1.051 81 K CA 0.574 56.872 56.287 0.019 0.000 0.952 81 K CB -0.032 32.483 32.500 0.025 0.000 0.736 81 K HN 0.376 nan 8.250 nan 0.000 0.453 82 L N 1.066 122.298 121.223 0.014 0.000 2.333 82 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 82 L C -0.576 176.299 176.870 0.009 0.000 1.010 82 L CA -0.987 53.861 54.840 0.013 0.000 0.818 82 L CB 1.909 43.978 42.059 0.016 0.000 1.306 82 L HN -0.019 nan 8.230 nan 0.000 0.430 83 K N 0.730 121.136 120.400 0.011 0.000 2.555 83 K HA 0.787 5.107 4.320 -0.000 0.000 0.279 83 K C -1.196 175.413 176.600 0.015 0.000 0.986 83 K CA -0.967 55.325 56.287 0.009 0.000 0.880 83 K CB 1.699 34.203 32.500 0.007 0.000 1.474 83 K HN 0.492 nan 8.250 nan 0.000 0.433 84 A N 0.352 123.182 122.820 0.016 0.000 2.567 84 A HA 0.413 4.733 4.320 -0.000 0.000 0.240 84 A C 1.271 178.868 177.584 0.023 0.000 1.053 84 A CA 1.323 53.375 52.037 0.024 0.000 0.755 84 A CB -1.221 17.793 19.000 0.023 0.000 0.978 84 A HN 1.516 nan 8.150 nan 0.000 0.507 85 G N 1.999 110.816 108.800 0.027 0.000 2.254 85 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 85 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 85 G C -0.002 174.909 174.900 0.018 0.000 1.003 85 G CA 0.190 45.303 45.100 0.022 0.000 0.622 85 G HN 0.814 nan 8.290 nan 0.000 0.507 86 D N 1.864 122.274 120.400 0.017 0.000 2.443 86 D HA 0.421 5.061 4.640 -0.000 0.000 0.239 86 D C 0.606 176.913 176.300 0.013 0.000 1.136 86 D CA 0.848 54.856 54.000 0.014 0.000 0.879 86 D CB 0.880 41.688 40.800 0.014 0.000 1.195 86 D HN 0.164 nan 8.370 nan 0.000 0.443 87 T N 1.271 115.831 114.554 0.010 0.000 2.780 87 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 87 T C 0.337 175.040 174.700 0.006 0.000 0.949 87 T CA -0.630 61.474 62.100 0.007 0.000 1.074 87 T CB 0.744 69.617 68.868 0.007 0.000 0.910 87 T HN 0.266 nan 8.240 nan 0.000 0.501 88 V N 0.938 120.854 119.914 0.003 0.000 3.181 88 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 88 V C -1.255 174.837 176.094 -0.002 0.000 1.214 88 V CA -1.272 61.030 62.300 0.003 0.000 1.053 88 V CB 2.065 33.892 31.823 0.008 0.000 1.069 88 V HN 0.804 nan 8.190 nan 0.000 0.441 89 I N 1.731 122.300 120.570 -0.001 0.000 2.499 89 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 89 I C -2.756 173.359 176.117 -0.003 0.000 1.048 89 I CA -2.084 59.215 61.300 -0.002 0.000 1.062 89 I CB 2.940 40.941 38.000 0.000 0.000 1.238 89 I HN 0.513 nan 8.210 nan 0.000 0.426 90 P HA 0.256 nan 4.420 nan 0.000 0.271 90 P C -1.151 176.136 177.300 -0.022 0.000 1.216 90 P CA -0.047 63.055 63.100 0.002 0.000 0.771 90 P CB 0.501 32.214 31.700 0.022 0.000 0.864 91 L N 3.736 124.923 121.223 -0.060 0.000 2.333 91 L HA 0.383 4.723 4.340 -0.000 0.000 0.280 91 L C 1.043 177.817 176.870 -0.160 0.000 1.004 91 L CA -0.787 53.946 54.840 -0.177 0.000 0.820 91 L CB 1.338 43.271 42.059 -0.210 0.000 1.247 91 L HN 0.487 nan 8.230 nan 0.000 0.416 92 Y N 1.802 121.926 120.300 -0.294 0.000 2.544 92 Y HA 0.339 4.889 4.550 -0.000 0.000 0.286 92 Y C 0.469 176.207 175.900 -0.270 0.000 1.141 92 Y CA -0.269 57.671 58.100 -0.268 0.000 1.299 92 Y CB 0.215 38.502 38.460 -0.289 0.000 1.030 92 Y HN 0.210 nan 8.280 nan 0.000 0.543 93 I N 3.780 123.945 120.570 -0.676 0.000 2.390 93 I HA 0.389 4.559 4.170 -0.000 0.000 0.283 93 I C -2.633 173.308 176.117 -0.293 0.000 1.016 93 I CA -3.066 57.947 61.300 -0.478 0.000 1.151 93 I CB 1.118 38.766 38.000 -0.587 0.000 1.293 93 I HN -0.018 nan 8.210 nan 0.000 0.458 94 P HA 0.250 nan 4.420 nan 0.000 0.286 94 P C -0.725 176.538 177.300 -0.061 0.000 1.293 94 P CA -0.424 62.611 63.100 -0.107 0.000 0.770 94 P CB 0.737 32.383 31.700 -0.090 0.000 1.206 95 Q N -0.273 119.507 119.800 -0.033 0.000 3.660 95 Q HA 0.168 4.508 4.340 -0.000 0.000 0.194 95 Q C 0.349 176.346 176.000 -0.004 0.000 0.872 95 Q CA -0.240 55.562 55.803 -0.002 0.000 0.756 95 Q CB -0.180 28.570 28.738 0.021 0.000 1.443 95 Q HN 0.664 nan 8.270 nan 0.000 0.460 96 C N -0.100 119.193 119.300 -0.011 0.000 2.432 96 C HA 0.296 4.756 4.460 -0.000 0.000 0.282 96 C C 1.652 176.639 174.990 -0.005 0.000 1.388 96 C CA 0.892 59.900 59.018 -0.018 0.000 1.777 96 C CB -1.094 26.629 27.740 -0.028 0.000 1.882 96 C HN 1.035 nan 8.230 nan 0.000 0.520 97 G N 0.772 109.579 108.800 0.012 0.000 2.162 97 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 97 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 97 G C 0.493 175.402 174.900 0.016 0.000 0.976 97 G CA 0.822 45.933 45.100 0.018 0.000 0.655 97 G HN 0.744 nan 8.290 nan 0.000 0.533 98 E N -1.299 118.910 120.200 0.015 0.000 2.500 98 E HA 0.176 4.525 4.350 -0.000 0.000 0.217 98 E C 1.775 178.391 176.600 0.025 0.000 0.848 98 E CA 0.122 56.529 56.400 0.012 0.000 1.217 98 E CB 0.190 29.888 29.700 -0.003 0.000 1.217 98 E HN 0.810 nan 8.360 nan 0.000 0.573 99 C N 2.176 121.504 119.300 0.046 0.000 2.633 99 C HA 0.226 4.686 4.460 -0.000 0.000 0.345 99 C C 2.093 177.139 174.990 0.094 0.000 1.384 99 C CA -0.313 58.755 59.018 0.083 0.000 2.418 99 C CB 0.965 28.779 27.740 0.122 0.000 2.425 99 C HN 0.445 nan 8.230 nan 0.000 0.705 100 K N 0.227 120.686 120.400 0.098 0.000 2.152 100 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 100 K C 1.453 178.006 176.600 -0.080 0.000 1.048 100 K CA 1.886 58.160 56.287 -0.022 0.000 0.933 100 K CB -0.480 31.956 32.500 -0.108 0.000 0.721 100 K HN 0.713 nan 8.250 nan 0.000 0.447 101 F N 1.873 121.818 119.950 -0.009 0.000 2.128 101 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 101 F C 2.686 178.484 175.800 -0.003 0.000 1.100 101 F CA 0.716 58.712 58.000 -0.007 0.000 1.260 101 F CB -0.770 38.225 39.000 -0.008 0.000 1.009 101 F HN 0.081 nan 8.300 nan 0.000 0.476 102 C N 0.238 119.651 119.300 0.188 0.000 2.422 102 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 102 C C 2.740 177.766 174.990 0.060 0.000 1.305 102 C CA 0.673 59.753 59.018 0.104 0.000 1.757 102 C CB -1.345 26.440 27.740 0.075 0.000 1.962 102 C HN 0.410 nan 8.230 nan 0.000 0.499 103 L N 0.516 121.762 121.223 0.039 0.000 2.478 103 L HA 0.041 4.381 4.340 -0.000 0.000 0.223 103 L C 0.955 177.822 176.870 -0.005 0.000 1.140 103 L CA 0.463 55.310 54.840 0.012 0.000 0.842 103 L CB -0.516 41.543 42.059 -0.000 0.000 0.953 103 L HN 0.402 nan 8.230 nan 0.000 0.452 104 N N 0.665 119.356 118.700 -0.016 0.000 2.419 104 N HA 0.130 4.870 4.740 -0.000 0.000 0.264 104 N C -1.929 173.576 175.510 -0.008 0.000 1.031 104 N CA -1.632 51.395 53.050 -0.037 0.000 0.951 104 N CB 1.908 40.337 38.487 -0.097 0.000 1.101 104 N HN -0.183 nan 8.380 nan 0.000 0.488 105 P HA -0.048 nan 4.420 nan 0.000 0.222 105 P C 0.346 177.644 177.300 -0.004 0.000 1.147 105 P CA 1.242 64.343 63.100 0.001 0.000 0.790 105 P CB 0.336 32.034 31.700 -0.004 0.000 0.780 106 K N -1.639 118.753 120.400 -0.013 0.000 2.487 106 K HA 0.117 4.437 4.320 -0.000 0.000 0.192 106 K C 0.729 177.330 176.600 0.002 0.000 1.027 106 K CA 0.464 56.742 56.287 -0.015 0.000 1.054 106 K CB 0.112 32.598 32.500 -0.024 0.000 0.824 106 K HN 0.108 nan 8.250 nan 0.000 0.510 107 T N 0.236 114.807 114.554 0.028 0.000 2.843 107 T HA 0.176 4.526 4.350 -0.000 0.000 0.302 107 T C -1.043 173.717 174.700 0.100 0.000 1.232 107 T CA -0.859 61.287 62.100 0.077 0.000 1.009 107 T CB 1.180 70.138 68.868 0.151 0.000 1.254 107 T HN 0.205 nan 8.240 nan 0.000 0.504 108 N N 2.161 120.929 118.700 0.112 0.000 2.143 108 N HA 0.134 4.874 4.740 -0.000 0.000 0.229 108 N C -0.076 175.488 175.510 0.089 0.000 1.294 108 N CA -0.222 52.895 53.050 0.111 0.000 0.883 108 N CB -0.105 38.455 38.487 0.122 0.000 1.148 108 N HN 0.503 nan 8.380 nan 0.000 0.511 109 L N 1.784 123.070 121.223 0.104 0.000 2.437 109 L HA 0.214 4.554 4.340 -0.000 0.000 0.243 109 L C 0.564 177.321 176.870 -0.187 0.000 1.346 109 L CA -0.618 54.200 54.840 -0.037 0.000 1.233 109 L CB -0.489 41.531 42.059 -0.065 0.000 1.436 109 L HN 0.174 nan 8.230 nan 0.000 0.416 110 C N 2.013 121.262 119.300 -0.085 0.000 2.538 110 C HA -0.026 4.434 4.460 -0.000 0.000 0.408 110 C C 1.685 176.534 174.990 -0.236 0.000 1.421 110 C CA -0.136 58.826 59.018 -0.093 0.000 1.642 110 C CB 0.208 27.921 27.740 -0.045 0.000 2.553 110 C HN 0.683 nan 8.230 nan 0.000 0.604 111 Q N 3.136 122.771 119.800 -0.275 0.000 2.247 111 Q HA 0.036 4.375 4.340 -0.000 0.000 0.211 111 Q C 1.913 177.829 176.000 -0.140 0.000 0.861 111 Q CA 0.111 55.742 55.803 -0.287 0.000 0.949 111 Q CB -0.170 28.324 28.738 -0.407 0.000 1.115 111 Q HN 0.877 nan 8.270 nan 0.000 0.507 112 K N 1.622 121.969 120.400 -0.089 0.000 2.127 112 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 112 K C 1.598 178.154 176.600 -0.073 0.000 1.047 112 K CA 1.566 57.815 56.287 -0.063 0.000 0.927 112 K CB 0.062 32.530 32.500 -0.053 0.000 0.716 112 K HN 0.353 nan 8.250 nan 0.000 0.450 113 I N -3.849 116.669 120.570 -0.087 0.000 3.966 113 I HA 0.272 4.442 4.170 -0.000 0.000 0.324 113 I C 1.220 177.282 176.117 -0.092 0.000 1.517 113 I CA -0.579 60.670 61.300 -0.085 0.000 1.117 113 I CB 0.438 38.387 38.000 -0.085 0.000 1.190 113 I HN -0.155 nan 8.210 nan 0.000 0.466 114 R N 1.902 122.339 120.500 -0.105 0.000 2.096 114 R HA -0.109 4.230 4.340 -0.000 0.000 0.240 114 R C 1.914 178.162 176.300 -0.087 0.000 1.139 114 R CA 2.422 58.457 56.100 -0.108 0.000 0.952 114 R CB -0.817 29.403 30.300 -0.134 0.000 0.854 114 R HN 0.389 nan 8.270 nan 0.000 0.436 115 V N 0.125 119.994 119.914 -0.075 0.000 2.233 115 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 115 V C 2.360 178.421 176.094 -0.056 0.000 1.050 115 V CA 2.496 64.761 62.300 -0.058 0.000 1.010 115 V CB -1.144 30.650 31.823 -0.047 0.000 0.637 115 V HN 0.708 nan 8.190 nan 0.000 0.444 116 T N -1.561 112.957 114.554 -0.061 0.000 2.788 116 T HA -0.332 4.018 4.350 -0.000 0.000 0.268 116 T C 1.842 176.498 174.700 -0.072 0.000 1.044 116 T CA 1.892 63.953 62.100 -0.064 0.000 1.139 116 T CB -0.446 68.377 68.868 -0.075 0.000 0.867 116 T HN 0.521 nan 8.240 nan 0.000 0.454 117 Q N 1.379 121.129 119.800 -0.083 0.000 2.084 117 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 117 Q C 2.587 178.540 176.000 -0.078 0.000 0.978 117 Q CA 1.675 57.425 55.803 -0.087 0.000 0.844 117 Q CB -0.846 27.833 28.738 -0.098 0.000 0.898 117 Q HN 0.678 nan 8.270 nan 0.000 0.426 118 G N 0.299 109.055 108.800 -0.074 0.000 2.498 118 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 118 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 118 G C 1.037 175.912 174.900 -0.041 0.000 1.119 118 G CA 0.617 45.678 45.100 -0.066 0.000 0.766 118 G HN 0.278 nan 8.290 nan 0.000 0.552 119 K N -0.323 120.057 120.400 -0.032 0.000 2.387 119 K HA 0.322 4.642 4.320 -0.000 0.000 0.198 119 K C 1.344 177.949 176.600 0.008 0.000 1.022 119 K CA 0.325 56.604 56.287 -0.013 0.000 1.128 119 K CB 0.519 33.011 32.500 -0.013 0.000 0.853 119 K HN 0.213 nan 8.250 nan 0.000 0.523 120 G N 1.740 110.549 108.800 0.015 0.000 2.221 120 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.265 120 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.265 120 G C -0.237 174.724 174.900 0.102 0.000 1.041 120 G CA 0.141 45.293 45.100 0.087 0.000 0.807 120 G HN 0.173 nan 8.290 nan 0.000 0.502 121 L N -0.961 120.248 121.223 -0.023 0.000 2.309 121 L HA 0.705 5.045 4.340 -0.000 0.000 0.261 121 L C 0.749 177.464 176.870 -0.258 0.000 1.021 121 L CA -1.598 53.175 54.840 -0.111 0.000 0.823 121 L CB 1.432 43.456 42.059 -0.058 0.000 1.366 121 L HN -0.019 nan 8.230 nan 0.000 0.423 122 M N 0.895 120.291 119.600 -0.341 0.000 2.163 122 M HA 0.235 4.715 4.480 -0.000 0.000 0.305 122 M C -1.495 174.707 176.300 -0.164 0.000 1.166 122 M CA -2.020 53.096 55.300 -0.306 0.000 1.132 122 M CB 0.056 32.476 32.600 -0.300 0.000 1.413 122 M HN 0.220 nan 8.290 nan 0.000 0.478 123 P HA -0.193 nan 4.420 nan 0.000 0.217 123 P C 0.515 177.776 177.300 -0.065 0.000 1.148 123 P CA 1.435 64.484 63.100 -0.084 0.000 0.834 123 P CB -0.084 31.576 31.700 -0.067 0.000 0.783 124 D N -1.641 118.720 120.400 -0.064 0.000 2.349 124 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 124 D C 1.266 177.540 176.300 -0.043 0.000 1.029 124 D CA 0.687 54.660 54.000 -0.045 0.000 0.879 124 D CB -1.014 39.763 40.800 -0.038 0.000 0.906 124 D HN 0.217 nan 8.370 nan 0.000 0.528 125 G N 0.268 109.035 108.800 -0.055 0.000 2.137 125 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 125 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 125 G C 0.317 175.197 174.900 -0.033 0.000 1.002 125 G CA 0.673 45.748 45.100 -0.042 0.000 0.702 125 G HN 0.873 nan 8.290 nan 0.000 0.515 126 T N -2.988 111.537 114.554 -0.048 0.000 2.901 126 T HA 0.780 5.129 4.350 -0.000 0.000 0.293 126 T C -0.240 174.438 174.700 -0.037 0.000 1.084 126 T CA 0.280 62.364 62.100 -0.026 0.000 1.008 126 T CB 2.206 71.062 68.868 -0.021 0.000 1.170 126 T HN 1.215 nan 8.240 nan 0.000 0.509 127 S N -0.475 115.244 115.700 0.031 0.000 2.549 127 S HA 0.465 4.935 4.470 -0.000 0.000 0.297 127 S C 0.694 175.328 174.600 0.056 0.000 1.115 127 S CA -0.933 57.343 58.200 0.127 0.000 1.059 127 S CB 0.903 64.227 63.200 0.207 0.000 1.046 127 S HN 0.661 nan 8.310 nan 0.000 0.506 128 R N 1.913 122.432 120.500 0.032 0.000 2.334 128 R HA 0.200 4.540 4.340 -0.000 0.000 0.216 128 R C -0.811 175.327 176.300 -0.270 0.000 0.905 128 R CA 0.227 56.210 56.100 -0.195 0.000 1.064 128 R CB -0.401 29.726 30.300 -0.288 0.000 1.046 128 R HN 0.498 nan 8.270 nan 0.000 0.508 129 F N 0.820 120.778 119.950 0.013 0.000 2.450 129 F HA 0.383 4.910 4.527 -0.000 0.000 0.332 129 F C 0.834 176.631 175.800 -0.005 0.000 1.093 129 F CA -0.956 57.016 58.000 -0.045 0.000 1.003 129 F CB 1.663 40.569 39.000 -0.156 0.000 1.151 129 F HN -0.193 nan 8.300 nan 0.000 0.474 130 T N -0.925 113.761 114.554 0.220 0.000 2.923 130 T HA 0.627 4.976 4.350 -0.000 0.000 0.311 130 T C -1.447 173.335 174.700 0.137 0.000 1.183 130 T CA -0.898 61.291 62.100 0.150 0.000 1.020 130 T CB 1.357 70.295 68.868 0.117 0.000 1.165 130 T HN 0.905 nan 8.240 nan 0.000 0.482 131 C N 2.960 122.356 119.300 0.160 0.000 2.832 131 C HA 0.629 5.089 4.460 -0.000 0.000 0.383 131 C C -0.167 174.992 174.990 0.282 0.000 1.046 131 C CA -0.480 58.660 59.018 0.204 0.000 1.242 131 C CB -0.211 27.639 27.740 0.183 0.000 1.693 131 C HN 1.203 nan 8.230 nan 0.000 0.497 132 K N 4.031 124.548 120.400 0.195 0.000 3.071 132 K HA -0.202 4.118 4.320 -0.000 0.000 0.265 132 K C 1.052 177.716 176.600 0.108 0.000 1.060 132 K CA 1.244 57.610 56.287 0.132 0.000 0.767 132 K CB -1.514 31.051 32.500 0.107 0.000 1.241 132 K HN 2.030 nan 8.250 nan 0.000 0.486 133 G N -0.449 108.416 108.800 0.107 0.000 2.184 133 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 133 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 133 G C -0.080 174.884 174.900 0.108 0.000 0.975 133 G CA 0.843 45.995 45.100 0.087 0.000 0.642 133 G HN 0.208 nan 8.290 nan 0.000 0.536 134 K N 0.886 121.384 120.400 0.163 0.000 2.164 134 K HA 0.544 4.864 4.320 -0.000 0.000 0.258 134 K C 0.048 176.753 176.600 0.175 0.000 0.951 134 K CA -0.414 55.987 56.287 0.191 0.000 0.844 134 K CB 1.464 34.153 32.500 0.315 0.000 1.099 134 K HN 0.089 nan 8.250 nan 0.000 0.435 135 T N 3.109 117.748 114.554 0.142 0.000 2.869 135 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 135 T C 0.411 175.183 174.700 0.119 0.000 0.987 135 T CA -0.354 61.821 62.100 0.125 0.000 1.109 135 T CB 0.320 69.250 68.868 0.104 0.000 0.932 135 T HN 0.206 nan 8.240 nan 0.000 0.518 136 I N 3.977 124.616 120.570 0.115 0.000 2.404 136 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 136 I C 0.371 176.566 176.117 0.131 0.000 0.992 136 I CA -0.855 60.473 61.300 0.047 0.000 1.149 136 I CB 1.219 39.175 38.000 -0.075 0.000 1.315 136 I HN 0.494 nan 8.210 nan 0.000 0.446 137 L N 5.359 126.628 121.223 0.076 0.000 2.464 137 L HA 0.243 4.583 4.340 -0.000 0.000 0.264 137 L C 0.951 177.937 176.870 0.192 0.000 1.199 137 L CA -0.361 54.564 54.840 0.141 0.000 0.818 137 L CB 0.266 42.361 42.059 0.060 0.000 1.102 137 L HN 0.480 nan 8.230 nan 0.000 0.473 138 H N 0.208 119.398 119.070 0.199 0.000 2.505 138 H HA 0.218 4.774 4.556 -0.000 0.000 0.358 138 H C -1.352 174.081 175.328 0.174 0.000 1.304 138 H CA -0.148 56.055 56.048 0.259 0.000 1.393 138 H CB 1.682 31.535 29.762 0.150 0.000 1.591 138 H HN 0.409 nan 8.280 nan 0.000 0.595 139 Y N 0.494 120.856 120.300 0.104 0.000 2.361 139 Y HA 0.140 4.690 4.550 -0.000 0.000 0.328 139 Y C 0.097 175.964 175.900 -0.054 0.000 1.044 139 Y CA -0.884 57.191 58.100 -0.042 0.000 1.085 139 Y CB 0.663 39.044 38.460 -0.131 0.000 1.194 139 Y HN 0.774 nan 8.280 nan 0.000 0.438 140 M N 4.925 124.179 119.600 -0.577 0.000 2.612 140 M HA -0.299 4.181 4.480 -0.000 0.000 0.194 140 M C 1.163 177.354 176.300 -0.181 0.000 0.530 140 M CA 1.563 56.554 55.300 -0.516 0.000 0.548 140 M CB -1.686 30.388 32.600 -0.876 0.000 2.013 140 M HN 1.295 nan 8.290 nan 0.000 0.711 141 G N -0.713 108.042 108.800 -0.076 0.000 2.166 141 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 141 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 141 G C 0.548 175.482 174.900 0.056 0.000 0.986 141 G CA 1.806 46.900 45.100 -0.010 0.000 0.683 141 G HN 0.856 nan 8.290 nan 0.000 0.527 142 T N -4.599 110.002 114.554 0.078 0.000 3.125 142 T HA 0.421 4.771 4.350 -0.000 0.000 0.252 142 T C 1.281 176.069 174.700 0.147 0.000 0.981 142 T CA 1.162 63.323 62.100 0.102 0.000 1.069 142 T CB 0.085 68.992 68.868 0.065 0.000 1.091 142 T HN 1.285 nan 8.240 nan 0.000 0.460 143 S N 2.286 118.065 115.700 0.132 0.000 3.405 143 S HA -0.160 4.310 4.470 -0.000 0.000 0.373 143 S C 1.084 175.689 174.600 0.007 0.000 0.939 143 S CA 0.782 59.021 58.200 0.065 0.000 1.295 143 S CB -1.953 61.341 63.200 0.157 0.000 0.919 143 S HN 1.022 nan 8.310 nan 0.000 0.535 144 T N -2.496 112.010 114.554 -0.079 0.000 3.085 144 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 144 T C 0.568 175.334 174.700 0.111 0.000 1.127 144 T CA 0.244 62.330 62.100 -0.022 0.000 1.103 144 T CB -0.274 68.571 68.868 -0.037 0.000 0.921 144 T HN 0.368 nan 8.240 nan 0.000 0.510 145 F N 2.941 122.907 119.950 0.026 0.000 2.705 145 F HA 0.651 5.178 4.527 -0.000 0.000 0.355 145 F C 0.844 176.715 175.800 0.118 0.000 1.172 145 F CA -1.436 56.626 58.000 0.103 0.000 1.332 145 F CB -1.425 37.668 39.000 0.154 0.000 1.621 145 F HN 0.180 nan 8.300 nan 0.000 0.605 146 S N -0.751 115.018 115.700 0.115 0.000 2.537 146 S HA 0.286 4.756 4.470 -0.000 0.000 0.271 146 S C 0.771 175.296 174.600 -0.125 0.000 1.148 146 S CA -0.603 57.629 58.200 0.053 0.000 0.868 146 S CB 1.097 64.281 63.200 -0.027 0.000 1.115 146 S HN 0.372 nan 8.310 nan 0.000 0.461 147 E N 0.987 121.129 120.200 -0.097 0.000 2.204 147 E HA -0.051 4.298 4.350 -0.000 0.000 0.195 147 E C -0.667 175.682 176.600 -0.418 0.000 0.990 147 E CA 1.262 57.510 56.400 -0.254 0.000 0.821 147 E CB 0.095 29.755 29.700 -0.067 0.000 0.750 147 E HN 0.565 nan 8.360 nan 0.000 0.477 148 Y N -1.299 119.024 120.300 0.039 0.000 2.470 148 Y HA 0.331 4.881 4.550 -0.000 0.000 0.341 148 Y C -0.014 175.991 175.900 0.174 0.000 1.021 148 Y CA -0.690 57.460 58.100 0.083 0.000 1.025 148 Y CB 2.498 41.011 38.460 0.089 0.000 1.266 148 Y HN -0.308 nan 8.280 nan 0.000 0.448 149 T N 1.629 116.380 114.554 0.327 0.000 2.883 149 T HA 0.812 5.162 4.350 -0.000 0.000 0.296 149 T C -1.896 172.955 174.700 0.251 0.000 1.117 149 T CA -0.544 61.787 62.100 0.386 0.000 1.006 149 T CB 1.249 70.301 68.868 0.308 0.000 1.191 149 T HN 0.343 nan 8.240 nan 0.000 0.508 150 V N 3.306 123.334 119.914 0.190 0.000 2.588 150 V HA 0.801 4.921 4.120 -0.000 0.000 0.304 150 V C -0.092 176.064 176.094 0.104 0.000 1.042 150 V CA -0.605 61.750 62.300 0.091 0.000 0.877 150 V CB 1.373 33.191 31.823 -0.007 0.000 0.996 150 V HN 0.898 nan 8.190 nan 0.000 0.425 151 V N 1.458 121.402 119.914 0.050 0.000 3.160 151 V HA 1.022 5.141 4.120 -0.000 0.000 0.310 151 V C 0.145 176.229 176.094 -0.018 0.000 1.181 151 V CA -0.971 61.340 62.300 0.018 0.000 1.047 151 V CB 1.819 33.664 31.823 0.037 0.000 1.068 151 V HN 1.171 nan 8.190 nan 0.000 0.441 152 A N 1.451 124.248 122.820 -0.039 0.000 2.445 152 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 152 A C 1.054 178.636 177.584 -0.004 0.000 1.075 152 A CA 0.423 52.442 52.037 -0.031 0.000 0.777 152 A CB 0.006 18.976 19.000 -0.051 0.000 1.013 152 A HN 1.274 nan 8.150 nan 0.000 0.493 153 D N 1.303 121.718 120.400 0.025 0.000 2.351 153 D HA -0.194 4.446 4.640 -0.000 0.000 0.216 153 D C 1.055 177.367 176.300 0.020 0.000 0.968 153 D CA 1.476 55.499 54.000 0.038 0.000 0.899 153 D CB -0.456 40.400 40.800 0.092 0.000 0.907 153 D HN 0.675 nan 8.370 nan 0.000 0.514 154 I N -3.296 117.272 120.570 -0.003 0.000 3.883 154 I HA 0.201 4.371 4.170 -0.000 0.000 0.326 154 I C 0.442 176.540 176.117 -0.031 0.000 1.283 154 I CA -0.269 61.020 61.300 -0.018 0.000 1.161 154 I CB 0.134 38.113 38.000 -0.034 0.000 1.012 154 I HN -0.228 nan 8.210 nan 0.000 0.421 155 S N 1.230 116.911 115.700 -0.031 0.000 2.537 155 S HA 0.403 4.873 4.470 -0.000 0.000 0.246 155 S C 0.090 174.672 174.600 -0.031 0.000 1.036 155 S CA -0.318 57.854 58.200 -0.046 0.000 1.041 155 S CB 0.255 63.428 63.200 -0.044 0.000 0.799 155 S HN 0.204 nan 8.310 nan 0.000 0.456 156 V N 1.650 121.554 119.914 -0.018 0.000 2.588 156 V HA 0.764 4.884 4.120 -0.000 0.000 0.304 156 V C -0.347 175.746 176.094 -0.003 0.000 1.042 156 V CA -0.974 61.323 62.300 -0.006 0.000 0.877 156 V CB 1.603 33.430 31.823 0.007 0.000 0.996 156 V HN 0.341 nan 8.190 nan 0.000 0.425 157 A N 4.103 126.922 122.820 -0.002 0.000 2.287 157 A HA 0.669 4.989 4.320 -0.000 0.000 0.317 157 A C -0.270 177.316 177.584 0.004 0.000 1.220 157 A CA -0.631 51.409 52.037 0.004 0.000 0.835 157 A CB 0.753 19.757 19.000 0.006 0.000 1.180 157 A HN 0.785 nan 8.150 nan 0.000 0.500 158 K N 3.898 124.302 120.400 0.006 0.000 2.248 158 K HA 0.539 4.859 4.320 -0.000 0.000 0.281 158 K C -0.351 176.252 176.600 0.005 0.000 1.054 158 K CA -0.300 55.991 56.287 0.007 0.000 0.903 158 K CB 0.269 32.775 32.500 0.009 0.000 1.077 158 K HN 0.760 nan 8.250 nan 0.000 0.474 159 I N -0.603 119.970 120.570 0.005 0.000 3.237 159 I HA 0.403 4.573 4.170 -0.000 0.000 0.308 159 I C -0.148 175.974 176.117 0.009 0.000 1.093 159 I CA -1.132 60.171 61.300 0.005 0.000 1.001 159 I CB 1.241 39.243 38.000 0.004 0.000 1.245 159 I HN 0.464 nan 8.210 nan 0.000 0.485 160 D N 2.791 123.198 120.400 0.012 0.000 2.520 160 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 160 D C -1.726 174.584 176.300 0.016 0.000 1.160 160 D CA -1.185 52.823 54.000 0.014 0.000 0.877 160 D CB 1.336 42.147 40.800 0.018 0.000 1.150 160 D HN 0.322 nan 8.370 nan 0.000 0.494 161 P HA -0.064 nan 4.420 nan 0.000 0.221 161 P C 1.264 178.573 177.300 0.014 0.000 1.145 161 P CA 0.747 63.854 63.100 0.011 0.000 0.795 161 P CB 0.211 31.916 31.700 0.008 0.000 0.775 162 L N -2.005 119.226 121.223 0.014 0.000 2.591 162 L HA 0.171 4.510 4.340 -0.000 0.000 0.228 162 L C 1.078 177.967 176.870 0.032 0.000 1.133 162 L CA -0.483 54.367 54.840 0.016 0.000 0.880 162 L CB -0.514 41.548 42.059 0.005 0.000 1.033 162 L HN -0.128 nan 8.230 nan 0.000 0.450 163 A N 1.738 124.585 122.820 0.046 0.000 2.477 163 A HA 0.285 4.605 4.320 -0.000 0.000 0.246 163 A C -2.076 175.555 177.584 0.079 0.000 1.078 163 A CA -0.880 51.210 52.037 0.088 0.000 0.770 163 A CB -0.464 18.589 19.000 0.088 0.000 1.011 163 A HN -0.032 nan 8.150 nan 0.000 0.494 164 P HA 0.146 nan 4.420 nan 0.000 0.279 164 P C 0.656 177.976 177.300 0.034 0.000 1.318 164 P CA -0.112 63.035 63.100 0.078 0.000 0.819 164 P CB 0.593 32.365 31.700 0.121 0.000 0.927 165 L N 2.362 123.590 121.223 0.010 0.000 2.191 165 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 165 L C 1.819 178.672 176.870 -0.028 0.000 1.103 165 L CA 1.455 56.286 54.840 -0.016 0.000 0.769 165 L CB -0.792 41.254 42.059 -0.020 0.000 0.908 165 L HN 0.359 nan 8.230 nan 0.000 0.438 166 D N -0.708 119.683 120.400 -0.016 0.000 2.378 166 D HA -0.122 4.518 4.640 -0.000 0.000 0.227 166 D C 1.572 177.857 176.300 -0.025 0.000 1.012 166 D CA 0.657 54.648 54.000 -0.016 0.000 0.905 166 D CB 0.274 41.073 40.800 -0.002 0.000 0.895 166 D HN 0.194 nan 8.370 nan 0.000 0.532 167 K N -0.037 120.333 120.400 -0.051 0.000 2.363 167 K HA 0.093 4.413 4.320 -0.000 0.000 0.215 167 K C 1.980 178.453 176.600 -0.211 0.000 1.179 167 K CA 0.984 57.200 56.287 -0.119 0.000 0.856 167 K CB -0.476 31.946 32.500 -0.129 0.000 1.371 167 K HN 0.025 nan 8.250 nan 0.000 0.455 168 V N 0.745 120.527 119.914 -0.221 0.000 3.026 168 V HA -0.213 3.907 4.120 -0.000 0.000 0.265 168 V C 2.059 178.073 176.094 -0.134 0.000 1.121 168 V CA 1.601 63.769 62.300 -0.220 0.000 1.142 168 V CB -1.918 29.825 31.823 -0.133 0.000 0.730 168 V HN 0.409 nan 8.190 nan 0.000 0.503 169 C N -0.317 118.925 119.300 -0.097 0.000 2.419 169 C HA -0.016 4.444 4.460 -0.000 0.000 0.281 169 C C 2.395 177.339 174.990 -0.076 0.000 1.336 169 C CA 0.563 59.541 59.018 -0.066 0.000 1.770 169 C CB -1.884 25.826 27.740 -0.049 0.000 1.929 169 C HN 0.577 nan 8.230 nan 0.000 0.509 170 L N 0.396 121.550 121.223 -0.114 0.000 2.362 170 L HA -0.001 4.338 4.340 -0.000 0.000 0.219 170 L C 2.554 179.340 176.870 -0.140 0.000 1.134 170 L CA 0.967 55.724 54.840 -0.139 0.000 0.807 170 L CB -0.513 41.433 42.059 -0.188 0.000 0.927 170 L HN 0.377 nan 8.230 nan 0.000 0.447 171 L N -0.243 120.904 121.223 -0.127 0.000 2.622 171 L HA -0.015 4.325 4.340 -0.000 0.000 0.233 171 L C 2.390 179.313 176.870 0.089 0.000 1.156 171 L CA 0.369 55.159 54.840 -0.083 0.000 0.866 171 L CB -0.628 41.358 42.059 -0.121 0.000 0.980 171 L HN 0.257 nan 8.230 nan 0.000 0.448 172 G N -1.494 107.356 108.800 0.083 0.000 2.471 172 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 172 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 172 G C 1.161 176.288 174.900 0.378 0.000 1.125 172 G CA 0.915 46.115 45.100 0.166 0.000 0.775 172 G HN 0.486 nan 8.290 nan 0.000 0.548 173 C N -2.702 116.807 119.300 0.348 0.000 3.301 173 C HA 0.464 4.924 4.460 -0.000 0.000 0.172 173 C C 2.865 178.035 174.990 0.301 0.000 2.629 173 C CA 1.502 60.827 59.018 0.512 0.000 0.959 173 C CB -0.468 27.456 27.740 0.307 0.000 1.292 173 C HN 0.420 nan 8.230 nan 0.000 0.693 174 G N 2.120 110.994 108.800 0.124 0.000 2.719 174 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.219 174 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.219 174 G C 1.311 176.177 174.900 -0.056 0.000 1.234 174 G CA 1.991 47.120 45.100 0.048 0.000 0.788 174 G HN 0.720 nan 8.290 nan 0.000 0.619 175 I N 0.556 120.970 120.570 -0.261 0.000 2.127 175 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 175 I C 3.119 179.182 176.117 -0.090 0.000 1.075 175 I CA 1.603 62.668 61.300 -0.391 0.000 1.334 175 I CB -0.485 37.132 38.000 -0.640 0.000 1.040 175 I HN 0.156 nan 8.210 nan 0.000 0.405 176 S N 0.179 115.844 115.700 -0.059 0.000 2.383 176 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 176 S C 2.025 176.694 174.600 0.115 0.000 1.030 176 S CA 1.995 60.180 58.200 -0.024 0.000 1.002 176 S CB -0.452 62.539 63.200 -0.347 0.000 0.829 176 S HN 0.491 nan 8.310 nan 0.000 0.467 177 T N 1.427 116.026 114.554 0.074 0.000 2.737 177 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 177 T C 2.096 176.856 174.700 0.100 0.000 1.038 177 T CA 1.361 63.530 62.100 0.116 0.000 1.144 177 T CB -0.837 68.173 68.868 0.236 0.000 0.866 177 T HN 0.546 nan 8.240 nan 0.000 0.434 178 G N -0.073 108.787 108.800 0.099 0.000 2.402 178 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 178 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 178 G C 1.420 176.363 174.900 0.072 0.000 1.162 178 G CA 0.604 45.741 45.100 0.061 0.000 0.777 178 G HN 0.481 nan 8.290 nan 0.000 0.539 179 Y N 2.068 122.384 120.300 0.027 0.000 2.145 179 Y HA -0.043 4.506 4.550 -0.000 0.000 0.286 179 Y C 2.757 178.715 175.900 0.095 0.000 1.145 179 Y CA 1.528 59.679 58.100 0.084 0.000 1.148 179 Y CB -0.721 37.833 38.460 0.156 0.000 0.981 179 Y HN 0.108 nan 8.280 nan 0.000 0.507 180 G N -0.345 108.493 108.800 0.064 0.000 2.432 180 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 180 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 180 G C 1.848 176.490 174.900 -0.430 0.000 1.135 180 G CA 0.937 45.722 45.100 -0.525 0.000 0.767 180 G HN 0.626 nan 8.290 nan 0.000 0.550 181 A N 1.047 123.760 122.820 -0.178 0.000 1.940 181 A HA 0.212 4.532 4.320 -0.000 0.000 0.219 181 A C 2.753 180.360 177.584 0.039 0.000 1.176 181 A CA 2.354 54.377 52.037 -0.023 0.000 0.631 181 A CB -0.618 18.446 19.000 0.108 0.000 0.814 181 A HN 0.708 nan 8.150 nan 0.000 0.446 182 A N -0.415 122.318 122.820 -0.144 0.000 1.855 182 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 182 A C 2.237 179.707 177.584 -0.190 0.000 1.195 182 A CA 1.873 53.816 52.037 -0.156 0.000 0.610 182 A CB -1.021 17.805 19.000 -0.290 0.000 0.837 182 A HN 1.128 nan 8.150 nan 0.000 0.444 183 V N -2.386 117.330 119.914 -0.330 0.000 3.235 183 V HA 0.047 4.167 4.120 -0.000 0.000 0.259 183 V C 1.278 177.162 176.094 -0.350 0.000 1.133 183 V CA 1.952 64.053 62.300 -0.331 0.000 1.128 183 V CB -0.845 30.738 31.823 -0.401 0.000 0.757 183 V HN 0.523 nan 8.190 nan 0.000 0.469 184 N N 0.251 118.678 118.700 -0.456 0.000 2.591 184 N HA 0.022 4.762 4.740 -0.000 0.000 0.200 184 N C 1.735 177.087 175.510 -0.264 0.000 1.040 184 N CA 1.050 53.829 53.050 -0.451 0.000 0.911 184 N CB 0.194 38.217 38.487 -0.775 0.000 1.259 184 N HN 0.350 nan 8.380 nan 0.000 0.438 185 T N 0.431 114.859 114.554 -0.210 0.000 2.770 185 T HA 0.066 4.416 4.350 -0.000 0.000 0.258 185 T C 1.993 176.674 174.700 -0.033 0.000 1.039 185 T CA 1.136 63.183 62.100 -0.089 0.000 1.143 185 T CB -0.255 68.593 68.868 -0.032 0.000 0.866 185 T HN 0.225 nan 8.240 nan 0.000 0.428 186 A N 0.986 123.800 122.820 -0.011 0.000 1.898 186 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 186 A C 1.045 178.534 177.584 -0.157 0.000 1.183 186 A CA 0.870 52.878 52.037 -0.049 0.000 0.622 186 A CB -0.348 18.614 19.000 -0.064 0.000 0.824 186 A HN 0.526 nan 8.150 nan 0.000 0.444 187 K N -0.740 119.555 120.400 -0.175 0.000 3.148 187 K HA -0.172 4.147 4.320 -0.000 0.000 0.267 187 K C -0.389 176.080 176.600 -0.219 0.000 0.996 187 K CA 0.531 56.722 56.287 -0.160 0.000 0.737 187 K CB -2.058 30.390 32.500 -0.087 0.000 1.308 187 K HN 0.702 nan 8.250 nan 0.000 0.470 188 L N -1.134 119.844 121.223 -0.407 0.000 2.485 188 L HA 0.207 4.546 4.340 -0.000 0.000 0.275 188 L C 0.332 177.112 176.870 -0.150 0.000 1.207 188 L CA -0.028 54.490 54.840 -0.536 0.000 0.855 188 L CB 0.523 42.190 42.059 -0.654 0.000 1.114 188 L HN -0.031 nan 8.230 nan 0.000 0.485 189 E N 2.885 123.079 120.200 -0.010 0.000 2.283 189 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 189 E C -2.352 174.265 176.600 0.028 0.000 1.045 189 E CA -1.864 54.547 56.400 0.018 0.000 0.884 189 E CB 0.169 29.892 29.700 0.038 0.000 1.106 189 E HN 0.531 nan 8.360 nan 0.000 0.408 190 P HA 0.041 nan 4.420 nan 0.000 0.265 190 P C 0.503 177.818 177.300 0.025 0.000 1.193 190 P CA 1.151 64.262 63.100 0.019 0.000 0.765 190 P CB 0.519 32.225 31.700 0.010 0.000 0.823 191 G N 1.531 110.352 108.800 0.035 0.000 2.195 191 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.246 191 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.246 191 G C 0.418 175.357 174.900 0.064 0.000 0.984 191 G CA -0.036 45.086 45.100 0.036 0.000 0.633 191 G HN 0.574 nan 8.290 nan 0.000 0.525 192 S N -0.274 115.488 115.700 0.103 0.000 2.568 192 S HA 0.407 4.876 4.470 -0.000 0.000 0.282 192 S C 0.640 175.349 174.600 0.182 0.000 1.338 192 S CA 0.037 58.349 58.200 0.187 0.000 1.045 192 S CB 1.868 65.254 63.200 0.310 0.000 0.873 192 S HN 0.718 nan 8.310 nan 0.000 0.516 193 V N 3.278 123.311 119.914 0.199 0.000 2.383 193 V HA 0.322 4.441 4.120 -0.000 0.000 0.275 193 V C 0.101 176.328 176.094 0.223 0.000 1.036 193 V CA -0.509 61.892 62.300 0.168 0.000 0.889 193 V CB 0.364 32.270 31.823 0.139 0.000 0.985 193 V HN 1.024 nan 8.190 nan 0.000 0.459 194 C N 3.730 123.154 119.300 0.207 0.000 2.779 194 C HA 0.966 5.426 4.460 -0.000 0.000 0.314 194 C C 0.323 175.425 174.990 0.187 0.000 1.231 194 C CA -0.861 58.322 59.018 0.275 0.000 1.652 194 C CB 1.424 29.369 27.740 0.343 0.000 2.198 194 C HN 0.971 nan 8.230 nan 0.000 0.483 195 A N 1.125 124.086 122.820 0.235 0.000 2.374 195 A HA 0.804 5.123 4.320 -0.000 0.000 0.305 195 A C -1.337 176.379 177.584 0.219 0.000 1.053 195 A CA -0.295 51.800 52.037 0.097 0.000 0.726 195 A CB 1.025 20.050 19.000 0.042 0.000 1.229 195 A HN 0.766 nan 8.150 nan 0.000 0.431 196 V N 2.653 122.590 119.914 0.039 0.000 2.407 196 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 196 V C -1.233 174.860 176.094 -0.000 0.000 1.018 196 V CA -0.273 62.120 62.300 0.156 0.000 0.842 196 V CB 0.822 32.693 31.823 0.081 0.000 0.996 196 V HN 0.699 nan 8.190 nan 0.000 0.426 197 F N 2.896 122.927 119.950 0.136 0.000 2.391 197 F HA 0.719 5.246 4.527 -0.000 0.000 0.359 197 F C 0.941 176.796 175.800 0.091 0.000 1.122 197 F CA -0.195 57.867 58.000 0.103 0.000 1.120 197 F CB 1.413 40.469 39.000 0.095 0.000 1.142 197 F HN 0.760 nan 8.300 nan 0.000 0.483 198 G N 4.134 113.056 108.800 0.203 0.000 3.380 198 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.685 198 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.685 198 G C -0.744 174.215 174.900 0.099 0.000 1.136 198 G CA -1.097 44.088 45.100 0.141 0.000 1.011 198 G HN 0.690 nan 8.290 nan 0.000 0.471 199 L N 2.678 123.958 121.223 0.095 0.000 3.073 199 L HA 0.449 4.789 4.340 -0.000 0.000 0.242 199 L C 1.593 178.492 176.870 0.047 0.000 1.317 199 L CA 0.119 55.004 54.840 0.075 0.000 1.081 199 L CB -0.028 42.108 42.059 0.129 0.000 1.456 199 L HN 0.699 nan 8.230 nan 0.000 0.525 200 G N -0.584 108.237 108.800 0.035 0.000 2.574 200 G HA2 0.353 4.313 3.960 -0.000 0.000 0.248 200 G HA3 0.353 4.313 3.960 -0.000 0.000 0.248 200 G C 1.037 175.965 174.900 0.046 0.000 1.422 200 G CA 0.216 45.336 45.100 0.033 0.000 1.051 200 G HN 0.247 nan 8.290 nan 0.000 0.560 201 G N -1.090 107.764 108.800 0.089 0.000 2.446 201 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 201 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 201 G C 1.693 176.667 174.900 0.124 0.000 1.168 201 G CA 1.563 46.764 45.100 0.170 0.000 0.771 201 G HN 0.416 nan 8.290 nan 0.000 0.551 202 V N 1.566 121.521 119.914 0.068 0.000 2.295 202 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 202 V C 3.173 179.291 176.094 0.041 0.000 1.049 202 V CA 2.097 64.432 62.300 0.059 0.000 1.024 202 V CB -1.175 30.690 31.823 0.070 0.000 0.648 202 V HN 0.453 nan 8.190 nan 0.000 0.447 203 G N -0.176 108.642 108.800 0.030 0.000 2.446 203 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 203 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 203 G C 1.590 176.464 174.900 -0.042 0.000 1.168 203 G CA 1.080 46.187 45.100 0.013 0.000 0.771 203 G HN 0.471 nan 8.290 nan 0.000 0.551 204 L N 0.611 121.778 121.223 -0.093 0.000 2.083 204 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 204 L C 3.367 180.102 176.870 -0.224 0.000 1.083 204 L CA 0.923 55.556 54.840 -0.345 0.000 0.752 204 L CB -0.356 41.212 42.059 -0.818 0.000 0.899 204 L HN 0.313 nan 8.230 nan 0.000 0.433 205 A N -0.501 122.360 122.820 0.069 0.000 1.969 205 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 205 A C 2.326 179.964 177.584 0.090 0.000 1.169 205 A CA 1.343 53.486 52.037 0.178 0.000 0.635 205 A CB -0.583 18.459 19.000 0.071 0.000 0.810 205 A HN 0.192 nan 8.150 nan 0.000 0.445 206 V N 0.180 120.075 119.914 -0.032 0.000 2.358 206 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 206 V C 2.397 178.385 176.094 -0.176 0.000 1.047 206 V CA 1.893 64.070 62.300 -0.204 0.000 1.035 206 V CB -0.626 30.982 31.823 -0.359 0.000 0.658 206 V HN 0.576 nan 8.190 nan 0.000 0.452 207 I N -0.511 120.006 120.570 -0.089 0.000 2.163 207 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 207 I C 2.531 178.690 176.117 0.069 0.000 1.085 207 I CA 2.197 63.486 61.300 -0.018 0.000 1.347 207 I CB -0.326 37.684 38.000 0.017 0.000 1.044 207 I HN 0.335 nan 8.210 nan 0.000 0.408 208 M N 0.740 120.424 119.600 0.140 0.000 2.080 208 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 208 M C 2.215 178.652 176.300 0.229 0.000 1.068 208 M CA 2.395 57.839 55.300 0.240 0.000 1.109 208 M CB -0.525 32.273 32.600 0.329 0.000 1.342 208 M HN 0.285 nan 8.290 nan 0.000 0.405 209 G N -0.508 108.450 108.800 0.262 0.000 2.418 209 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 209 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 209 G C 1.407 176.360 174.900 0.087 0.000 1.158 209 G CA 1.060 46.331 45.100 0.285 0.000 0.771 209 G HN 0.584 nan 8.290 nan 0.000 0.545 210 C N 0.051 119.351 119.300 0.001 0.000 2.425 210 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 210 C C 2.750 177.768 174.990 0.047 0.000 1.280 210 C CA 1.158 60.175 59.018 -0.003 0.000 1.744 210 C CB -0.410 27.323 27.740 -0.011 0.000 1.989 210 C HN 0.446 nan 8.230 nan 0.000 0.491 211 K N 1.214 121.658 120.400 0.073 0.000 2.057 211 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 211 K C 1.790 178.439 176.600 0.082 0.000 1.050 211 K CA 1.348 57.680 56.287 0.075 0.000 0.935 211 K CB -0.665 31.885 32.500 0.083 0.000 0.715 211 K HN 0.284 nan 8.250 nan 0.000 0.439 212 V N 0.842 120.829 119.914 0.121 0.000 2.407 212 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 212 V C 2.116 178.267 176.094 0.094 0.000 1.055 212 V CA 1.931 64.313 62.300 0.136 0.000 1.049 212 V CB -0.715 31.262 31.823 0.257 0.000 0.662 212 V HN 0.451 nan 8.190 nan 0.000 0.455 213 A N -0.707 122.154 122.820 0.068 0.000 2.235 213 A HA 0.367 4.687 4.320 -0.000 0.000 0.208 213 A C 1.872 179.472 177.584 0.026 0.000 1.172 213 A CA 1.003 53.056 52.037 0.027 0.000 0.786 213 A CB -0.489 18.502 19.000 -0.016 0.000 0.804 213 A HN 1.268 nan 8.150 nan 0.000 0.479 214 G N -1.719 107.104 108.800 0.038 0.000 2.142 214 G HA2 0.130 4.090 3.960 -0.000 0.000 0.225 214 G HA3 0.130 4.090 3.960 -0.000 0.000 0.225 214 G C 0.374 175.297 174.900 0.039 0.000 1.015 214 G CA 0.231 45.351 45.100 0.034 0.000 0.716 214 G HN 1.571 nan 8.290 nan 0.000 0.508 215 A N 0.126 122.975 122.820 0.047 0.000 2.531 215 A HA 0.651 4.971 4.320 -0.000 0.000 0.236 215 A C 1.730 179.348 177.584 0.056 0.000 1.062 215 A CA 1.305 53.381 52.037 0.064 0.000 0.760 215 A CB 0.329 19.376 19.000 0.078 0.000 0.995 215 A HN 1.782 nan 8.150 nan 0.000 0.501 216 S N 1.945 117.681 115.700 0.061 0.000 2.387 216 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 216 S C 0.950 175.577 174.600 0.046 0.000 1.041 216 S CA 0.743 58.971 58.200 0.047 0.000 0.959 216 S CB -0.053 63.174 63.200 0.044 0.000 0.843 216 S HN 0.776 nan 8.310 nan 0.000 0.488 217 R N 0.208 120.744 120.500 0.060 0.000 2.534 217 R HA 0.676 5.016 4.340 -0.000 0.000 0.301 217 R C -1.839 174.498 176.300 0.061 0.000 0.961 217 R CA -0.605 55.525 56.100 0.050 0.000 0.871 217 R CB 1.252 31.581 30.300 0.049 0.000 1.170 217 R HN 0.372 nan 8.270 nan 0.000 0.446 218 I N 6.636 127.229 120.570 0.038 0.000 2.493 218 I HA 0.302 4.472 4.170 -0.000 0.000 0.279 218 I C -0.574 175.539 176.117 -0.007 0.000 1.045 218 I CA -0.515 60.807 61.300 0.038 0.000 1.106 218 I CB 1.736 39.759 38.000 0.038 0.000 1.216 218 I HN 0.488 nan 8.210 nan 0.000 0.459 219 I N 5.295 125.850 120.570 -0.026 0.000 2.297 219 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 219 I C 0.988 177.012 176.117 -0.155 0.000 1.033 219 I CA -0.214 61.026 61.300 -0.100 0.000 1.253 219 I CB 1.175 39.107 38.000 -0.114 0.000 1.396 219 I HN 0.577 nan 8.210 nan 0.000 0.476 220 G N 5.833 114.523 108.800 -0.183 0.000 2.372 220 G HA2 0.513 4.473 3.960 -0.000 0.000 0.283 220 G HA3 0.513 4.473 3.960 -0.000 0.000 0.283 220 G C -0.588 174.149 174.900 -0.273 0.000 1.177 220 G CA -0.228 44.760 45.100 -0.188 0.000 0.842 220 G HN 0.372 nan 8.290 nan 0.000 0.503 221 V N 3.423 123.184 119.914 -0.255 0.000 2.443 221 V HA 0.541 4.661 4.120 -0.000 0.000 0.293 221 V C -0.800 175.310 176.094 0.027 0.000 1.021 221 V CA -0.692 61.469 62.300 -0.232 0.000 0.848 221 V CB 1.650 33.088 31.823 -0.642 0.000 0.998 221 V HN 0.820 nan 8.190 nan 0.000 0.424 222 D N 2.695 123.232 120.400 0.227 0.000 2.717 222 D HA 0.329 4.969 4.640 -0.000 0.000 0.223 222 D C 0.578 177.046 176.300 0.280 0.000 1.240 222 D CA -0.475 53.690 54.000 0.275 0.000 0.801 222 D CB 2.521 43.508 40.800 0.313 0.000 1.556 222 D HN 0.483 nan 8.370 nan 0.000 0.462 223 I N -0.322 120.349 120.570 0.168 0.000 3.251 223 I HA 0.182 4.352 4.170 -0.000 0.000 0.277 223 I C 0.564 176.695 176.117 0.023 0.000 1.268 223 I CA 0.166 61.538 61.300 0.120 0.000 1.449 223 I CB -0.049 38.012 38.000 0.101 0.000 1.083 223 I HN -0.034 nan 8.210 nan 0.000 0.464 224 N N 3.106 121.787 118.700 -0.032 0.000 2.609 224 N HA 0.104 4.843 4.740 -0.000 0.000 0.234 224 N C 0.904 176.144 175.510 -0.450 0.000 1.001 224 N CA -0.351 52.611 53.050 -0.146 0.000 0.926 224 N CB 0.974 39.421 38.487 -0.068 0.000 1.130 224 N HN 0.404 nan 8.380 nan 0.000 0.510 225 K N 1.352 121.362 120.400 -0.650 0.000 2.442 225 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 225 K C -0.009 176.109 176.600 -0.803 0.000 1.044 225 K CA 0.933 56.435 56.287 -1.308 0.000 0.948 225 K CB 0.291 32.392 32.500 -0.665 0.000 0.762 225 K HN 0.246 nan 8.250 nan 0.000 0.472 226 D N 1.355 121.522 120.400 -0.387 0.000 2.350 226 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 226 D C 1.210 177.445 176.300 -0.108 0.000 0.968 226 D CA 0.748 54.641 54.000 -0.179 0.000 0.894 226 D CB 0.214 40.959 40.800 -0.092 0.000 0.909 226 D HN 0.218 nan 8.370 nan 0.000 0.520 227 K N -0.024 120.291 120.400 -0.142 0.000 2.379 227 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 227 K C 1.608 178.345 176.600 0.228 0.000 1.031 227 K CA -0.055 56.259 56.287 0.044 0.000 1.037 227 K CB -0.067 32.479 32.500 0.077 0.000 0.824 227 K HN 0.131 nan 8.250 nan 0.000 0.516 228 F N 1.690 121.660 119.950 0.033 0.000 2.102 228 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 228 F C 2.474 178.295 175.800 0.034 0.000 1.105 228 F CA 0.459 58.478 58.000 0.031 0.000 1.239 228 F CB -1.475 37.543 39.000 0.029 0.000 0.991 228 F HN -0.019 nan 8.300 nan 0.000 0.474 229 A N 0.287 123.243 122.820 0.226 0.000 1.873 229 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 229 A C 2.431 180.083 177.584 0.113 0.000 1.193 229 A CA 2.270 54.386 52.037 0.132 0.000 0.629 229 A CB -0.995 18.055 19.000 0.083 0.000 0.826 229 A HN 0.330 nan 8.150 nan 0.000 0.447 230 R N -0.603 119.972 120.500 0.125 0.000 2.115 230 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 230 R C 2.262 178.700 176.300 0.230 0.000 1.111 230 R CA 1.309 57.500 56.100 0.153 0.000 0.976 230 R CB -0.403 29.990 30.300 0.155 0.000 0.870 230 R HN 0.461 nan 8.270 nan 0.000 0.445 231 A N 1.240 124.172 122.820 0.186 0.000 1.908 231 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 231 A C 1.902 179.570 177.584 0.140 0.000 1.181 231 A CA 1.640 53.772 52.037 0.158 0.000 0.627 231 A CB -0.313 18.763 19.000 0.126 0.000 0.818 231 A HN 0.345 nan 8.150 nan 0.000 0.445 232 K N -0.453 120.008 120.400 0.101 0.000 2.097 232 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 232 K C 1.911 178.534 176.600 0.039 0.000 1.050 232 K CA 1.425 57.745 56.287 0.056 0.000 0.938 232 K CB -0.176 32.349 32.500 0.040 0.000 0.718 232 K HN 0.607 nan 8.250 nan 0.000 0.442 233 E N 0.073 120.289 120.200 0.028 0.000 2.160 233 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 233 E C 1.459 177.959 176.600 -0.167 0.000 0.991 233 E CA 1.107 57.457 56.400 -0.084 0.000 0.810 233 E CB -0.083 29.535 29.700 -0.138 0.000 0.742 233 E HN 0.227 nan 8.360 nan 0.000 0.466 234 F N -1.023 118.887 119.950 -0.066 0.000 2.780 234 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 234 F C 1.610 177.389 175.800 -0.035 0.000 1.146 234 F CA 0.906 58.862 58.000 -0.073 0.000 1.428 234 F CB 1.029 39.967 39.000 -0.104 0.000 1.115 234 F HN 0.116 nan 8.300 nan 0.000 0.583 235 G N -0.656 108.208 108.800 0.107 0.000 2.273 235 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.162 235 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.162 235 G C 0.236 175.167 174.900 0.051 0.000 1.006 235 G CA -0.424 44.717 45.100 0.068 0.000 0.704 235 G HN 0.452 nan 8.290 nan 0.000 0.487 236 A N 1.224 124.075 122.820 0.052 0.000 2.524 236 A HA 0.548 4.868 4.320 -0.000 0.000 0.250 236 A C 1.708 179.290 177.584 -0.003 0.000 1.078 236 A CA 1.587 53.632 52.037 0.013 0.000 0.761 236 A CB 0.174 19.169 19.000 -0.008 0.000 1.012 236 A HN 1.342 nan 8.150 nan 0.000 0.500 237 T N -0.359 114.189 114.554 -0.010 0.000 3.055 237 T HA 0.181 4.531 4.350 -0.000 0.000 0.265 237 T C 0.374 175.054 174.700 -0.032 0.000 1.111 237 T CA 0.992 63.086 62.100 -0.011 0.000 1.118 237 T CB -0.522 68.346 68.868 -0.001 0.000 0.909 237 T HN 0.987 nan 8.240 nan 0.000 0.501 238 E N -1.453 118.708 120.200 -0.066 0.000 2.389 238 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 238 E C -2.018 174.455 176.600 -0.211 0.000 1.111 238 E CA -1.267 55.068 56.400 -0.109 0.000 0.869 238 E CB 0.547 30.201 29.700 -0.076 0.000 1.259 238 E HN 0.116 nan 8.360 nan 0.000 0.434 239 C N 1.524 120.611 119.300 -0.354 0.000 2.634 239 C HA 0.821 5.281 4.460 -0.000 0.000 0.313 239 C C -0.504 174.107 174.990 -0.632 0.000 1.198 239 C CA -0.508 58.090 59.018 -0.699 0.000 1.605 239 C CB 0.619 27.491 27.740 -1.445 0.000 2.196 239 C HN 0.681 nan 8.230 nan 0.000 0.486 240 I N 0.641 120.922 120.570 -0.482 0.000 2.647 240 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 240 I C -0.996 175.206 176.117 0.142 0.000 1.078 240 I CA -0.373 60.876 61.300 -0.084 0.000 1.048 240 I CB 1.804 39.779 38.000 -0.042 0.000 1.239 240 I HN 0.492 nan 8.210 nan 0.000 0.421 241 N N 5.988 124.930 118.700 0.404 0.000 2.437 241 N HA 0.451 5.191 4.740 -0.000 0.000 0.259 241 N C -2.089 173.650 175.510 0.383 0.000 0.983 241 N CA -2.528 50.777 53.050 0.424 0.000 0.937 241 N CB 1.767 40.483 38.487 0.383 0.000 1.122 241 N HN 0.364 nan 8.380 nan 0.000 0.499 242 P HA -0.153 nan 4.420 nan 0.000 0.217 242 P C 0.636 178.113 177.300 0.295 0.000 1.148 242 P CA 1.441 64.699 63.100 0.263 0.000 0.834 242 P CB 0.320 32.132 31.700 0.187 0.000 0.783 243 Q N -1.082 118.851 119.800 0.222 0.000 2.364 243 Q HA -0.113 4.226 4.340 -0.000 0.000 0.207 243 Q C 0.921 176.991 176.000 0.116 0.000 0.970 243 Q CA 0.789 56.682 55.803 0.151 0.000 0.888 243 Q CB -0.344 28.456 28.738 0.102 0.000 0.951 243 Q HN 0.353 nan 8.270 nan 0.000 0.469 244 D N -0.512 119.967 120.400 0.131 0.000 2.349 244 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 244 D C -0.494 175.545 176.300 -0.436 0.000 1.029 244 D CA 0.582 54.491 54.000 -0.152 0.000 0.879 244 D CB 0.222 40.865 40.800 -0.261 0.000 0.906 244 D HN 0.048 nan 8.370 nan 0.000 0.528 245 F N -0.427 119.549 119.950 0.043 0.000 2.577 245 F HA 0.179 4.706 4.527 -0.000 0.000 0.318 245 F C 1.555 177.374 175.800 0.033 0.000 1.065 245 F CA -1.013 57.008 58.000 0.035 0.000 0.929 245 F CB 1.595 40.616 39.000 0.035 0.000 1.237 245 F HN -0.325 nan 8.300 nan 0.000 0.468 246 S N -0.123 115.696 115.700 0.200 0.000 2.421 246 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 246 S C 0.558 175.230 174.600 0.120 0.000 1.035 246 S CA 0.093 58.366 58.200 0.122 0.000 0.953 246 S CB -0.286 62.961 63.200 0.078 0.000 0.810 246 S HN 0.517 nan 8.310 nan 0.000 0.497 247 K N 2.473 122.955 120.400 0.137 0.000 2.319 247 K HA 0.305 4.624 4.320 -0.000 0.000 0.265 247 K C -2.730 173.913 176.600 0.070 0.000 1.000 247 K CA -1.683 54.655 56.287 0.085 0.000 0.943 247 K CB -0.153 32.388 32.500 0.068 0.000 0.950 247 K HN 0.145 nan 8.250 nan 0.000 0.485 248 P HA -0.051 nan 4.420 nan 0.000 0.268 248 P C 0.591 177.898 177.300 0.011 0.000 1.205 248 P CA -0.085 63.035 63.100 0.033 0.000 0.771 248 P CB 0.412 32.122 31.700 0.016 0.000 0.858 249 I N 2.879 123.467 120.570 0.031 0.000 2.315 249 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 249 I C 2.055 178.174 176.117 0.004 0.000 1.125 249 I CA 1.743 63.049 61.300 0.009 0.000 1.392 249 I CB -0.612 37.469 38.000 0.134 0.000 1.065 249 I HN 0.414 nan 8.210 nan 0.000 0.424 250 Q N -0.033 119.782 119.800 0.024 0.000 2.124 250 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 250 Q C 1.895 177.869 176.000 -0.042 0.000 0.977 250 Q CA 1.896 57.700 55.803 0.002 0.000 0.850 250 Q CB -0.860 27.858 28.738 -0.033 0.000 0.901 250 Q HN 0.623 nan 8.270 nan 0.000 0.429 251 E N 0.721 120.893 120.200 -0.047 0.000 2.106 251 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 251 E C 2.236 178.789 176.600 -0.079 0.000 0.984 251 E CA 1.139 57.507 56.400 -0.054 0.000 0.806 251 E CB 0.110 29.791 29.700 -0.032 0.000 0.750 251 E HN 0.161 nan 8.360 nan 0.000 0.458 252 V N 1.402 121.238 119.914 -0.130 0.000 2.295 252 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 252 V C 2.289 178.267 176.094 -0.194 0.000 1.049 252 V CA 1.475 63.631 62.300 -0.239 0.000 1.024 252 V CB -0.399 31.090 31.823 -0.557 0.000 0.648 252 V HN 0.266 nan 8.190 nan 0.000 0.447 253 L N -0.764 120.368 121.223 -0.152 0.000 2.093 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 253 L C 2.351 179.179 176.870 -0.070 0.000 1.085 253 L CA 1.534 56.312 54.840 -0.102 0.000 0.755 253 L CB -0.444 41.587 42.059 -0.047 0.000 0.904 253 L HN 0.267 nan 8.230 nan 0.000 0.435 254 I N -0.291 120.235 120.570 -0.074 0.000 2.226 254 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 254 I C 2.626 178.703 176.117 -0.066 0.000 1.100 254 I CA 1.419 62.668 61.300 -0.084 0.000 1.374 254 I CB -0.265 37.673 38.000 -0.103 0.000 1.057 254 I HN 0.360 nan 8.210 nan 0.000 0.413 255 E N 1.088 121.253 120.200 -0.059 0.000 2.106 255 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 255 E C 2.356 178.942 176.600 -0.022 0.000 0.984 255 E CA 1.140 57.518 56.400 -0.036 0.000 0.806 255 E CB 0.011 29.695 29.700 -0.027 0.000 0.750 255 E HN 0.423 nan 8.360 nan 0.000 0.458 256 M N 0.102 119.681 119.600 -0.035 0.000 2.229 256 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 256 M C 1.888 178.188 176.300 0.001 0.000 1.063 256 M CA 1.743 57.031 55.300 -0.020 0.000 1.114 256 M CB 0.141 32.713 32.600 -0.046 0.000 1.387 256 M HN 0.148 nan 8.290 nan 0.000 0.420 257 T N -4.421 110.135 114.554 0.004 0.000 3.129 257 T HA 0.167 4.517 4.350 -0.000 0.000 0.267 257 T C 0.129 174.868 174.700 0.064 0.000 1.018 257 T CA -0.141 61.984 62.100 0.041 0.000 0.903 257 T CB -0.179 68.722 68.868 0.055 0.000 1.067 257 T HN 0.351 nan 8.240 nan 0.000 0.549 258 D N 0.518 120.936 120.400 0.030 0.000 2.697 258 D HA -0.082 4.558 4.640 -0.000 0.000 0.238 258 D C 1.110 177.415 176.300 0.008 0.000 1.152 258 D CA 1.745 55.763 54.000 0.030 0.000 0.666 258 D CB -1.355 39.485 40.800 0.066 0.000 1.037 258 D HN 0.869 nan 8.370 nan 0.000 0.423 259 G N -1.290 107.445 108.800 -0.108 0.000 2.705 259 G HA2 0.424 4.384 3.960 -0.000 0.000 0.193 259 G HA3 0.424 4.384 3.960 -0.000 0.000 0.193 259 G C 0.978 175.618 174.900 -0.434 0.000 1.015 259 G CA 0.577 45.439 45.100 -0.397 0.000 0.743 259 G HN 1.677 nan 8.290 nan 0.000 0.476 260 G N -1.540 107.180 108.800 -0.133 0.000 2.357 260 G HA2 0.495 4.455 3.960 -0.000 0.000 0.643 260 G HA3 0.495 4.455 3.960 -0.000 0.000 0.643 260 G C -0.103 174.829 174.900 0.054 0.000 1.358 260 G CA 0.235 45.285 45.100 -0.083 0.000 0.986 260 G HN 1.824 nan 8.290 nan 0.000 0.620 261 V N -1.430 118.501 119.914 0.029 0.000 2.953 261 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 261 V C 0.972 177.087 176.094 0.036 0.000 1.073 261 V CA 0.608 62.950 62.300 0.070 0.000 1.064 261 V CB 1.581 33.454 31.823 0.083 0.000 1.047 261 V HN 0.658 nan 8.190 nan 0.000 0.478 262 D N 0.272 120.719 120.400 0.079 0.000 2.162 262 D HA 0.080 4.720 4.640 -0.000 0.000 0.203 262 D C -0.206 175.819 176.300 -0.459 0.000 0.967 262 D CA 1.895 55.859 54.000 -0.061 0.000 0.840 262 D CB -0.032 40.809 40.800 0.069 0.000 0.972 262 D HN 0.726 nan 8.370 nan 0.000 0.482 263 Y N -0.525 119.813 120.300 0.063 0.000 2.433 263 Y HA 0.318 4.868 4.550 -0.000 0.000 0.337 263 Y C -0.164 175.676 175.900 -0.101 0.000 1.026 263 Y CA -1.096 56.959 58.100 -0.075 0.000 1.037 263 Y CB 2.051 40.491 38.460 -0.034 0.000 1.245 263 Y HN -0.278 nan 8.280 nan 0.000 0.443 264 S N 1.841 117.451 115.700 -0.152 0.000 2.566 264 S HA 0.879 5.349 4.470 -0.000 0.000 0.298 264 S C -1.460 172.960 174.600 -0.301 0.000 1.083 264 S CA -0.753 57.455 58.200 0.013 0.000 0.978 264 S CB 1.490 64.778 63.200 0.146 0.000 1.073 264 S HN 0.351 nan 8.310 nan 0.000 0.491 265 F N 0.538 120.660 119.950 0.286 0.000 2.536 265 F HA 0.472 4.998 4.527 -0.000 0.000 0.322 265 F C 0.171 176.128 175.800 0.261 0.000 1.144 265 F CA -0.665 57.468 58.000 0.222 0.000 0.924 265 F CB 1.863 40.964 39.000 0.167 0.000 1.181 265 F HN 0.600 nan 8.300 nan 0.000 0.438 266 E N 2.591 122.969 120.200 0.296 0.000 2.115 266 E HA 0.327 4.677 4.350 -0.000 0.000 0.282 266 E C -0.885 175.831 176.600 0.194 0.000 0.987 266 E CA -0.092 56.431 56.400 0.205 0.000 0.797 266 E CB 1.255 30.994 29.700 0.066 0.000 1.086 266 E HN 0.806 nan 8.360 nan 0.000 0.397 267 C N 5.937 125.351 119.300 0.190 0.000 2.624 267 C HA 0.433 4.893 4.460 -0.000 0.000 0.263 267 C C 1.454 176.461 174.990 0.029 0.000 1.587 267 C CA -0.365 58.717 59.018 0.107 0.000 1.718 267 C CB -1.126 26.679 27.740 0.109 0.000 3.050 267 C HN 0.709 nan 8.230 nan 0.000 0.517 268 I N -0.036 120.555 120.570 0.035 0.000 4.228 268 I HA 0.291 4.461 4.170 -0.000 0.000 0.298 268 I C 1.823 177.927 176.117 -0.021 0.000 1.206 268 I CA 0.942 62.242 61.300 -0.000 0.000 1.322 268 I CB 0.186 38.221 38.000 0.058 0.000 1.411 268 I HN 0.379 nan 8.210 nan 0.000 0.454 269 G N 2.660 111.460 108.800 0.001 0.000 2.131 269 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.201 269 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.201 269 G C -0.169 174.727 174.900 -0.007 0.000 1.000 269 G CA -0.148 44.944 45.100 -0.013 0.000 0.680 269 G HN 0.326 nan 8.290 nan 0.000 0.514 270 N N 0.649 119.356 118.700 0.011 0.000 2.469 270 N HA 0.372 5.112 4.740 -0.000 0.000 0.253 270 N C 1.830 177.348 175.510 0.014 0.000 0.970 270 N CA 0.205 53.265 53.050 0.018 0.000 0.940 270 N CB 1.768 40.276 38.487 0.034 0.000 1.128 270 N HN 0.572 nan 8.380 nan 0.000 0.503 271 V N 2.623 122.544 119.914 0.013 0.000 2.469 271 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 271 V C 1.969 178.087 176.094 0.039 0.000 1.064 271 V CA 1.179 63.490 62.300 0.019 0.000 1.066 271 V CB -0.416 31.412 31.823 0.008 0.000 0.667 271 V HN 0.449 nan 8.190 nan 0.000 0.461 272 K N 0.629 121.047 120.400 0.030 0.000 2.057 272 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 272 K C 2.236 178.836 176.600 -0.000 0.000 1.050 272 K CA 1.504 57.807 56.287 0.027 0.000 0.935 272 K CB -0.642 31.876 32.500 0.030 0.000 0.715 272 K HN 0.557 nan 8.250 nan 0.000 0.439 273 V N 1.533 121.438 119.914 -0.016 0.000 2.548 273 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 273 V C 2.346 178.317 176.094 -0.204 0.000 1.055 273 V CA 1.247 63.487 62.300 -0.100 0.000 1.065 273 V CB -0.463 31.337 31.823 -0.037 0.000 0.681 273 V HN 0.254 nan 8.190 nan 0.000 0.462 274 M N -0.414 119.154 119.600 -0.053 0.000 2.159 274 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 274 M C 2.424 178.807 176.300 0.140 0.000 1.063 274 M CA 1.795 57.129 55.300 0.056 0.000 1.110 274 M CB -0.436 32.254 32.600 0.151 0.000 1.374 274 M HN 0.211 nan 8.290 nan 0.000 0.411 275 R N 0.586 121.159 120.500 0.121 0.000 2.075 275 R HA -0.093 4.246 4.340 -0.000 0.000 0.232 275 R C 2.158 178.370 176.300 -0.146 0.000 1.126 275 R CA 1.545 57.679 56.100 0.057 0.000 0.963 275 R CB -0.234 30.116 30.300 0.084 0.000 0.858 275 R HN 0.325 nan 8.270 nan 0.000 0.435 276 A N 0.829 123.552 122.820 -0.161 0.000 1.902 276 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 276 A C 2.372 179.767 177.584 -0.315 0.000 1.181 276 A CA 1.612 53.532 52.037 -0.194 0.000 0.623 276 A CB -0.796 18.119 19.000 -0.142 0.000 0.818 276 A HN 0.545 nan 8.150 nan 0.000 0.443 277 A N -0.427 122.051 122.820 -0.571 0.000 1.908 277 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 277 A C 2.170 179.564 177.584 -0.316 0.000 1.181 277 A CA 1.776 53.451 52.037 -0.603 0.000 0.627 277 A CB -0.621 17.979 19.000 -0.667 0.000 0.818 277 A HN 0.748 nan 8.150 nan 0.000 0.445 278 L N 0.093 121.064 121.223 -0.420 0.000 2.027 278 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 278 L C 2.104 178.709 176.870 -0.442 0.000 1.074 278 L CA 2.414 56.883 54.840 -0.618 0.000 0.745 278 L CB -0.555 40.727 42.059 -1.294 0.000 0.898 278 L HN 0.504 nan 8.230 nan 0.000 0.433 279 E N -0.319 119.669 120.200 -0.353 0.000 2.418 279 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 279 E C 1.910 178.404 176.600 -0.176 0.000 1.026 279 E CA 0.667 56.922 56.400 -0.242 0.000 0.862 279 E CB -0.190 29.403 29.700 -0.178 0.000 0.799 279 E HN 0.651 nan 8.360 nan 0.000 0.518 280 A N 0.608 123.345 122.820 -0.138 0.000 2.208 280 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 280 A C 1.064 178.596 177.584 -0.088 0.000 1.161 280 A CA -0.044 51.958 52.037 -0.057 0.000 0.782 280 A CB -0.109 18.947 19.000 0.094 0.000 0.816 280 A HN 0.205 nan 8.150 nan 0.000 0.477 281 C N 0.713 119.919 119.300 -0.156 0.000 2.605 281 C HA 0.270 4.730 4.460 -0.000 0.000 0.404 281 C C 0.852 175.701 174.990 -0.235 0.000 1.284 281 C CA -0.699 58.210 59.018 -0.181 0.000 2.199 281 C CB -0.408 27.188 27.740 -0.240 0.000 2.647 281 C HN 0.595 nan 8.230 nan 0.000 0.604 282 H N 2.520 121.366 119.070 -0.373 0.000 2.815 282 H HA 0.105 4.661 4.556 -0.000 0.000 0.350 282 H C 0.323 175.234 175.328 -0.695 0.000 1.080 282 H CA 0.650 56.372 56.048 -0.543 0.000 1.433 282 H CB 0.530 29.870 29.762 -0.704 0.000 1.432 282 H HN 0.649 nan 8.280 nan 0.000 0.592 283 K N 1.584 121.625 120.400 -0.597 0.000 2.380 283 K HA 0.070 4.390 4.320 -0.000 0.000 0.267 283 K C 1.013 177.320 176.600 -0.488 0.000 0.990 283 K CA 0.838 56.852 56.287 -0.456 0.000 0.946 283 K CB 0.099 32.355 32.500 -0.407 0.000 0.937 283 K HN 0.860 nan 8.250 nan 0.000 0.491 284 G N 3.060 111.668 108.800 -0.320 0.000 2.507 284 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.240 284 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.240 284 G C 0.274 175.185 174.900 0.019 0.000 1.119 284 G CA 0.969 45.988 45.100 -0.136 0.000 0.664 284 G HN 0.940 nan 8.290 nan 0.000 0.516 285 W N 0.032 121.282 121.300 -0.082 0.000 1.807 285 W HA 0.635 5.295 4.660 -0.000 0.000 0.251 285 W C 0.852 177.241 176.519 -0.216 0.000 0.848 285 W CA -0.218 57.041 57.345 -0.143 0.000 1.157 285 W CB -0.271 29.093 29.460 -0.159 0.000 0.992 285 W HN 0.694 nan 8.180 nan 0.000 0.506 286 G N 1.952 110.535 108.800 -0.361 0.000 2.432 286 G HA2 0.384 4.344 3.960 -0.000 0.000 0.239 286 G HA3 0.384 4.344 3.960 -0.000 0.000 0.239 286 G C -0.917 173.827 174.900 -0.261 0.000 1.291 286 G CA 0.313 45.223 45.100 -0.317 0.000 0.863 286 G HN 0.120 nan 8.290 nan 0.000 0.560 287 V N 1.017 120.745 119.914 -0.309 0.000 2.577 287 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 287 V C -0.038 175.957 176.094 -0.165 0.000 1.042 287 V CA -0.786 61.403 62.300 -0.184 0.000 0.872 287 V CB 1.908 33.690 31.823 -0.068 0.000 0.998 287 V HN 0.824 nan 8.190 nan 0.000 0.423 288 S N 3.570 119.187 115.700 -0.138 0.000 2.473 288 S HA 0.757 5.227 4.470 -0.000 0.000 0.307 288 S C -0.870 173.737 174.600 0.012 0.000 1.094 288 S CA -0.444 57.675 58.200 -0.135 0.000 1.070 288 S CB 1.478 64.549 63.200 -0.215 0.000 1.019 288 S HN 0.495 nan 8.310 nan 0.000 0.480 289 V N 5.576 125.429 119.914 -0.102 0.000 2.384 289 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 289 V C -0.185 175.983 176.094 0.124 0.000 1.020 289 V CA -0.778 61.537 62.300 0.024 0.000 0.850 289 V CB 1.570 33.388 31.823 -0.008 0.000 0.987 289 V HN 0.722 nan 8.190 nan 0.000 0.436 290 V N 6.184 126.177 119.914 0.132 0.000 2.408 290 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 290 V C 0.797 176.956 176.094 0.110 0.000 1.047 290 V CA 0.176 62.539 62.300 0.106 0.000 0.937 290 V CB 1.298 33.128 31.823 0.012 0.000 0.999 290 V HN 0.754 nan 8.190 nan 0.000 0.472 291 V N 3.921 123.919 119.914 0.140 0.000 3.455 291 V HA 0.290 4.410 4.120 -0.000 0.000 0.250 291 V C 1.369 177.537 176.094 0.123 0.000 1.230 291 V CA 0.799 63.188 62.300 0.147 0.000 1.105 291 V CB 0.143 32.078 31.823 0.186 0.000 0.850 291 V HN 0.850 nan 8.190 nan 0.000 0.461 292 G N 0.349 109.205 108.800 0.093 0.000 2.476 292 G HA2 0.459 4.419 3.960 -0.000 0.000 0.269 292 G HA3 0.459 4.419 3.960 -0.000 0.000 0.269 292 G C -0.754 174.174 174.900 0.047 0.000 1.195 292 G CA -0.140 45.000 45.100 0.066 0.000 0.843 292 G HN 0.051 nan 8.290 nan 0.000 0.545 293 V N 1.712 121.653 119.914 0.044 0.000 2.350 293 V HA 0.533 4.653 4.120 -0.000 0.000 0.276 293 V C 0.911 176.959 176.094 -0.077 0.000 1.028 293 V CA -0.652 61.640 62.300 -0.013 0.000 0.860 293 V CB 0.521 32.332 31.823 -0.019 0.000 0.990 293 V HN 1.032 nan 8.190 nan 0.000 0.453 294 A N 4.530 127.313 122.820 -0.061 0.000 2.313 294 A HA 0.794 5.114 4.320 -0.000 0.000 0.261 294 A C 0.738 178.281 177.584 -0.068 0.000 1.090 294 A CA 0.184 52.184 52.037 -0.061 0.000 0.807 294 A CB 0.419 19.396 19.000 -0.038 0.000 1.055 294 A HN 1.248 nan 8.150 nan 0.000 0.492 295 A N 0.875 123.676 122.820 -0.032 0.000 2.406 295 A HA 0.509 4.829 4.320 -0.000 0.000 0.243 295 A C 0.973 178.595 177.584 0.063 0.000 1.082 295 A CA 0.276 52.339 52.037 0.043 0.000 0.786 295 A CB -0.475 18.579 19.000 0.090 0.000 1.029 295 A HN 2.013 nan 8.150 nan 0.000 0.495 296 S N 0.497 116.265 115.700 0.112 0.000 2.558 296 S HA 0.390 4.860 4.470 -0.000 0.000 0.291 296 S C 1.359 175.990 174.600 0.051 0.000 1.306 296 S CA 0.249 58.496 58.200 0.080 0.000 1.056 296 S CB 0.382 63.639 63.200 0.094 0.000 0.836 296 S HN 2.577 nan 8.310 nan 0.000 0.504 297 G N 1.464 110.283 108.800 0.032 0.000 2.353 297 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.258 297 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.258 297 G C -0.088 174.819 174.900 0.013 0.000 1.013 297 G CA 0.498 45.611 45.100 0.021 0.000 0.622 297 G HN 0.875 nan 8.290 nan 0.000 0.535 298 E N 1.712 121.921 120.200 0.014 0.000 2.373 298 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 298 E C 0.451 177.043 176.600 -0.015 0.000 1.032 298 E CA 0.488 56.891 56.400 0.006 0.000 0.889 298 E CB 0.393 30.099 29.700 0.010 0.000 0.984 298 E HN 0.767 nan 8.360 nan 0.000 0.425 299 E N 2.423 122.612 120.200 -0.017 0.000 2.336 299 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 299 E C -0.333 176.244 176.600 -0.040 0.000 0.906 299 E CA -0.883 55.492 56.400 -0.042 0.000 0.781 299 E CB 1.344 31.023 29.700 -0.035 0.000 1.261 299 E HN 0.424 nan 8.360 nan 0.000 0.436 300 I N -1.254 119.260 120.570 -0.094 0.000 2.577 300 I HA 0.836 5.005 4.170 -0.000 0.000 0.300 300 I C -0.351 175.777 176.117 0.018 0.000 0.990 300 I CA -0.882 60.380 61.300 -0.064 0.000 1.283 300 I CB 1.540 39.352 38.000 -0.313 0.000 1.411 300 I HN 0.674 nan 8.210 nan 0.000 0.515 301 A N 2.919 125.848 122.820 0.182 0.000 2.606 301 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 301 A C -0.524 177.219 177.584 0.265 0.000 1.082 301 A CA -0.413 51.741 52.037 0.196 0.000 0.685 301 A CB 1.954 21.013 19.000 0.099 0.000 1.284 301 A HN 0.910 nan 8.150 nan 0.000 0.408 302 T N -0.518 114.155 114.554 0.199 0.000 2.686 302 T HA 0.427 4.777 4.350 -0.000 0.000 0.308 302 T C -1.522 173.229 174.700 0.084 0.000 1.667 302 T CA -0.651 61.510 62.100 0.101 0.000 0.987 302 T CB 0.929 69.797 68.868 0.001 0.000 1.652 302 T HN 0.762 nan 8.240 nan 0.000 0.496 303 R N 2.102 122.635 120.500 0.056 0.000 2.308 303 R HA 0.315 4.655 4.340 -0.000 0.000 0.305 303 R C -1.391 174.967 176.300 0.097 0.000 1.053 303 R CA -1.836 54.310 56.100 0.077 0.000 0.957 303 R CB 0.982 31.328 30.300 0.077 0.000 1.022 303 R HN 0.461 nan 8.270 nan 0.000 0.461 304 P HA -0.234 nan 4.420 nan 0.000 0.220 304 P C 1.022 178.372 177.300 0.084 0.000 1.144 304 P CA 1.167 64.317 63.100 0.082 0.000 0.800 304 P CB 0.025 31.769 31.700 0.074 0.000 0.772 305 F N 1.821 121.751 119.950 -0.034 0.000 2.154 305 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 305 F C 2.238 177.995 175.800 -0.073 0.000 1.087 305 F CA 1.645 59.616 58.000 -0.048 0.000 1.274 305 F CB -0.697 38.272 39.000 -0.051 0.000 1.009 305 F HN -0.163 nan 8.300 nan 0.000 0.485 306 Q N -0.157 119.596 119.800 -0.079 0.000 2.135 306 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 306 Q C 2.246 178.088 176.000 -0.263 0.000 0.981 306 Q CA 1.307 56.978 55.803 -0.221 0.000 0.856 306 Q CB -0.662 27.970 28.738 -0.176 0.000 0.902 306 Q HN 0.394 nan 8.270 nan 0.000 0.425 307 L N -0.724 120.397 121.223 -0.170 0.000 2.127 307 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 307 L C 2.388 179.169 176.870 -0.149 0.000 1.080 307 L CA 0.824 55.586 54.840 -0.129 0.000 0.768 307 L CB -1.049 40.988 42.059 -0.037 0.000 0.924 307 L HN -0.052 nan 8.230 nan 0.000 0.444 308 V N -0.215 119.603 119.914 -0.160 0.000 2.392 308 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 308 V C 1.996 177.946 176.094 -0.240 0.000 1.059 308 V CA 2.009 64.216 62.300 -0.155 0.000 1.051 308 V CB -1.154 30.607 31.823 -0.104 0.000 0.658 308 V HN 0.650 nan 8.190 nan 0.000 0.455 309 T N -2.288 112.011 114.554 -0.424 0.000 3.324 309 T HA 0.447 4.797 4.350 -0.000 0.000 0.250 309 T C 1.272 175.794 174.700 -0.297 0.000 1.059 309 T CA 0.651 62.490 62.100 -0.434 0.000 0.951 309 T CB 0.250 68.668 68.868 -0.750 0.000 1.030 309 T HN 0.826 nan 8.240 nan 0.000 0.576 310 G N 1.408 110.079 108.800 -0.216 0.000 2.218 310 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 310 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 310 G C 0.184 174.987 174.900 -0.161 0.000 0.994 310 G CA -0.620 44.386 45.100 -0.156 0.000 0.637 310 G HN 0.647 nan 8.290 nan 0.000 0.505 311 R N 0.592 120.966 120.500 -0.209 0.000 2.500 311 R HA 0.615 4.955 4.340 -0.000 0.000 0.275 311 R C -0.486 175.727 176.300 -0.144 0.000 1.051 311 R CA 0.233 56.206 56.100 -0.212 0.000 1.088 311 R CB 0.915 31.043 30.300 -0.286 0.000 1.063 311 R HN 0.138 nan 8.270 nan 0.000 0.511 312 T N 1.217 115.699 114.554 -0.120 0.000 2.841 312 T HA 0.241 4.591 4.350 -0.000 0.000 0.283 312 T C -1.363 173.354 174.700 0.027 0.000 1.000 312 T CA -0.565 61.521 62.100 -0.025 0.000 0.977 312 T CB 1.063 69.934 68.868 0.004 0.000 0.979 312 T HN 0.347 nan 8.240 nan 0.000 0.446 313 W N 4.125 125.393 121.300 -0.054 0.000 2.376 313 W HA 0.563 5.223 4.660 -0.000 0.000 0.312 313 W C -0.201 176.296 176.519 -0.037 0.000 1.060 313 W CA -1.275 56.038 57.345 -0.053 0.000 1.221 313 W CB 0.839 30.269 29.460 -0.049 0.000 1.281 313 W HN 0.605 nan 8.180 nan 0.000 0.456 314 K N 2.046 122.618 120.400 0.287 0.000 2.349 314 K HA 0.893 5.213 4.320 -0.000 0.000 0.243 314 K C -0.143 176.502 176.600 0.076 0.000 1.058 314 K CA -1.030 55.329 56.287 0.120 0.000 0.871 314 K CB 2.299 34.852 32.500 0.089 0.000 1.337 314 K HN 0.482 nan 8.250 nan 0.000 0.469 315 G N -0.522 108.300 108.800 0.037 0.000 2.684 315 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 315 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 315 G C -1.568 173.355 174.900 0.039 0.000 1.425 315 G CA -0.265 44.852 45.100 0.028 0.000 0.822 315 G HN 0.364 nan 8.290 nan 0.000 0.482 316 T N -1.597 112.989 114.554 0.054 0.000 2.889 316 T HA 0.716 5.066 4.350 -0.000 0.000 0.315 316 T C -1.374 173.377 174.700 0.084 0.000 1.291 316 T CA 0.281 62.411 62.100 0.050 0.000 1.028 316 T CB 1.549 70.439 68.868 0.037 0.000 1.235 316 T HN 1.719 nan 8.240 nan 0.000 0.491 317 A N 2.595 125.472 122.820 0.096 0.000 2.353 317 A HA 0.736 5.056 4.320 -0.000 0.000 0.299 317 A C -0.106 177.630 177.584 0.253 0.000 1.089 317 A CA -0.514 51.626 52.037 0.171 0.000 0.736 317 A CB 0.236 19.316 19.000 0.134 0.000 1.195 317 A HN 1.603 nan 8.150 nan 0.000 0.447 318 F N 2.245 122.280 119.950 0.140 0.000 3.090 318 F HA -0.246 4.281 4.527 -0.000 0.000 0.282 318 F C 1.422 177.315 175.800 0.154 0.000 0.923 318 F CA 1.663 59.751 58.000 0.147 0.000 0.977 318 F CB -0.876 38.090 39.000 -0.057 0.000 0.954 318 F HN 2.151 nan 8.300 nan 0.000 0.695 319 G N 0.102 108.892 108.800 -0.017 0.000 2.212 319 G HA2 0.065 4.025 3.960 -0.000 0.000 0.267 319 G HA3 0.065 4.025 3.960 -0.000 0.000 0.267 319 G C 2.166 176.739 174.900 -0.545 0.000 1.002 319 G CA 1.190 46.128 45.100 -0.270 0.000 0.729 319 G HN 2.365 nan 8.290 nan 0.000 0.517 320 G N -2.344 106.306 108.800 -0.250 0.000 2.166 320 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 320 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 320 G C 0.428 175.193 174.900 -0.225 0.000 0.986 320 G CA 0.595 45.557 45.100 -0.229 0.000 0.683 320 G HN 1.173 nan 8.290 nan 0.000 0.527 321 W N 1.241 122.502 121.300 -0.065 0.000 2.304 321 W HA 0.536 5.195 4.660 -0.000 0.000 0.313 321 W C 0.827 177.391 176.519 0.076 0.000 1.323 321 W CA -0.996 56.321 57.345 -0.046 0.000 1.223 321 W CB 0.719 30.065 29.460 -0.190 0.000 1.237 321 W HN -0.173 nan 8.180 nan 0.000 0.535 322 K N 3.119 123.705 120.400 0.310 0.000 2.351 322 K HA -0.028 4.292 4.320 -0.000 0.000 0.287 322 K C 1.303 178.044 176.600 0.236 0.000 1.068 322 K CA 0.311 56.724 56.287 0.209 0.000 0.998 322 K CB 0.738 33.328 32.500 0.150 0.000 0.968 322 K HN 0.708 nan 8.250 nan 0.000 0.464 323 S N 2.208 118.048 115.700 0.234 0.000 2.369 323 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 323 S C 1.901 176.570 174.600 0.115 0.000 1.043 323 S CA 1.670 60.003 58.200 0.223 0.000 1.074 323 S CB -0.523 62.708 63.200 0.052 0.000 0.962 323 S HN 0.332 nan 8.310 nan 0.000 0.433 324 V N 3.775 123.726 119.914 0.061 0.000 2.407 324 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 324 V C 2.869 178.986 176.094 0.038 0.000 1.055 324 V CA 2.137 64.458 62.300 0.036 0.000 1.049 324 V CB -1.106 30.730 31.823 0.022 0.000 0.662 324 V HN 0.851 nan 8.190 nan 0.000 0.455 325 E N -0.469 119.764 120.200 0.055 0.000 2.250 325 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 325 E C 2.054 178.676 176.600 0.037 0.000 0.986 325 E CA 1.110 57.538 56.400 0.047 0.000 0.849 325 E CB -0.105 29.630 29.700 0.058 0.000 0.797 325 E HN 0.490 nan 8.360 nan 0.000 0.482 326 S N 0.769 116.499 115.700 0.051 0.000 2.387 326 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 326 S C 2.091 176.585 174.600 -0.177 0.000 1.041 326 S CA 0.640 58.817 58.200 -0.038 0.000 0.959 326 S CB 0.016 63.254 63.200 0.063 0.000 0.843 326 S HN 0.102 nan 8.310 nan 0.000 0.488 327 V N 3.213 123.070 119.914 -0.095 0.000 2.324 327 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 327 V C -0.829 175.209 176.094 -0.093 0.000 1.060 327 V CA 1.910 64.148 62.300 -0.103 0.000 1.042 327 V CB -1.711 30.122 31.823 0.017 0.000 0.650 327 V HN 0.333 nan 8.190 nan 0.000 0.450 328 P HA -0.137 nan 4.420 nan 0.000 0.216 328 P C 1.612 178.882 177.300 -0.050 0.000 1.153 328 P CA 1.400 64.479 63.100 -0.035 0.000 0.848 328 P CB -0.053 31.638 31.700 -0.015 0.000 0.787 329 K N -0.698 119.658 120.400 -0.074 0.000 2.097 329 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 329 K C 2.039 178.573 176.600 -0.110 0.000 1.050 329 K CA 1.031 57.273 56.287 -0.075 0.000 0.938 329 K CB -0.619 31.840 32.500 -0.068 0.000 0.718 329 K HN 0.170 nan 8.250 nan 0.000 0.442 330 L N 0.560 121.661 121.223 -0.203 0.000 2.093 330 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 330 L C 2.311 179.126 176.870 -0.091 0.000 1.085 330 L CA 0.760 55.467 54.840 -0.222 0.000 0.755 330 L CB -0.427 41.403 42.059 -0.381 0.000 0.904 330 L HN -0.021 nan 8.230 nan 0.000 0.435 331 V N -0.844 119.036 119.914 -0.056 0.000 2.343 331 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 331 V C 2.558 178.697 176.094 0.076 0.000 1.051 331 V CA 2.002 64.323 62.300 0.035 0.000 1.036 331 V CB -0.270 31.566 31.823 0.022 0.000 0.654 331 V HN 0.379 nan 8.190 nan 0.000 0.451 332 S N -0.648 115.060 115.700 0.014 0.000 2.402 332 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 332 S C 1.880 176.477 174.600 -0.006 0.000 1.021 332 S CA 1.277 59.478 58.200 0.002 0.000 0.974 332 S CB -0.232 62.963 63.200 -0.009 0.000 0.800 332 S HN 0.690 nan 8.310 nan 0.000 0.484 333 E N -0.086 120.113 120.200 -0.002 0.000 2.106 333 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 333 E C 1.830 178.434 176.600 0.008 0.000 0.984 333 E CA 1.057 57.455 56.400 -0.004 0.000 0.806 333 E CB -0.217 29.477 29.700 -0.010 0.000 0.750 333 E HN 0.679 nan 8.360 nan 0.000 0.458 334 Y N 1.323 121.576 120.300 -0.079 0.000 2.163 334 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 334 Y C 2.119 177.996 175.900 -0.039 0.000 1.136 334 Y CA 1.360 59.423 58.100 -0.062 0.000 1.147 334 Y CB -0.122 38.301 38.460 -0.062 0.000 0.987 334 Y HN -0.087 nan 8.280 nan 0.000 0.509 335 M N 0.239 119.670 119.600 -0.280 0.000 2.213 335 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 335 M C 2.055 178.206 176.300 -0.248 0.000 1.062 335 M CA 1.866 56.958 55.300 -0.347 0.000 1.105 335 M CB -1.581 30.944 32.600 -0.126 0.000 1.385 335 M HN 0.537 nan 8.290 nan 0.000 0.417 336 S N -1.092 114.517 115.700 -0.151 0.000 2.605 336 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 336 S C 0.596 175.136 174.600 -0.100 0.000 0.958 336 S CA -0.171 57.967 58.200 -0.102 0.000 0.919 336 S CB 0.082 63.249 63.200 -0.055 0.000 0.780 336 S HN 0.318 nan 8.310 nan 0.000 0.507 337 K N 0.564 120.878 120.400 -0.143 0.000 3.230 337 K HA -0.169 4.151 4.320 -0.000 0.000 0.285 337 K C 0.778 177.351 176.600 -0.044 0.000 1.196 337 K CA 1.160 57.385 56.287 -0.103 0.000 0.838 337 K CB -2.036 30.408 32.500 -0.093 0.000 1.262 337 K HN 0.578 nan 8.250 nan 0.000 0.492 338 K N 0.713 121.095 120.400 -0.029 0.000 2.186 338 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 338 K C 0.872 177.467 176.600 -0.009 0.000 1.052 338 K CA 1.226 57.511 56.287 -0.003 0.000 0.965 338 K CB 0.236 32.746 32.500 0.016 0.000 0.746 338 K HN 0.502 nan 8.250 nan 0.000 0.457 339 I N -2.044 118.514 120.570 -0.021 0.000 3.042 339 I HA 0.416 4.586 4.170 -0.000 0.000 0.310 339 I C -1.418 174.763 176.117 0.107 0.000 1.117 339 I CA -1.342 59.934 61.300 -0.041 0.000 1.003 339 I CB 2.168 40.001 38.000 -0.278 0.000 1.228 339 I HN -0.261 nan 8.210 nan 0.000 0.443 340 K N 2.164 122.673 120.400 0.182 0.000 2.098 340 K HA 0.652 4.971 4.320 -0.000 0.000 0.258 340 K C -0.324 176.524 176.600 0.413 0.000 0.973 340 K CA -0.742 55.725 56.287 0.300 0.000 0.898 340 K CB 2.616 35.258 32.500 0.237 0.000 1.057 340 K HN 0.541 nan 8.250 nan 0.000 0.447 341 V N 0.390 120.521 119.914 0.361 0.000 3.219 341 V HA -0.105 4.015 4.120 -0.000 0.000 0.214 341 V C 0.697 176.954 176.094 0.271 0.000 1.433 341 V CA 0.354 62.765 62.300 0.184 0.000 1.301 341 V CB 0.190 31.710 31.823 -0.505 0.000 1.160 341 V HN 0.666 nan 8.190 nan 0.000 0.505 342 D N 1.295 121.821 120.400 0.210 0.000 2.133 342 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 342 D C 1.841 178.236 176.300 0.159 0.000 0.997 342 D CA 1.564 55.664 54.000 0.167 0.000 0.840 342 D CB -0.087 40.814 40.800 0.168 0.000 0.947 342 D HN 0.441 nan 8.370 nan 0.000 0.452 343 E N -0.806 119.478 120.200 0.140 0.000 2.401 343 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 343 E C 1.417 178.083 176.600 0.110 0.000 1.023 343 E CA 0.357 56.775 56.400 0.030 0.000 0.859 343 E CB -0.274 29.280 29.700 -0.243 0.000 0.780 343 E HN 0.399 nan 8.360 nan 0.000 0.523 344 F N -0.504 119.576 119.950 0.218 0.000 2.569 344 F HA 0.036 4.562 4.527 -0.000 0.000 0.295 344 F C 0.677 176.529 175.800 0.087 0.000 1.115 344 F CA 0.026 58.116 58.000 0.150 0.000 1.450 344 F CB 0.339 39.379 39.000 0.065 0.000 1.107 344 F HN -0.256 nan 8.300 nan 0.000 0.563 345 V N 1.650 121.702 119.914 0.230 0.000 2.415 345 V HA 0.016 4.135 4.120 -0.000 0.000 0.267 345 V C 1.058 177.211 176.094 0.098 0.000 1.042 345 V CA 0.753 63.138 62.300 0.141 0.000 1.000 345 V CB 0.266 32.145 31.823 0.094 0.000 1.015 345 V HN 0.409 nan 8.190 nan 0.000 0.478 346 T N 0.606 115.234 114.554 0.124 0.000 3.001 346 T HA 0.260 4.610 4.350 -0.000 0.000 0.251 346 T C 0.355 174.954 174.700 -0.169 0.000 1.040 346 T CA 0.180 62.307 62.100 0.045 0.000 0.985 346 T CB 0.109 69.088 68.868 0.184 0.000 1.011 346 T HN 0.665 nan 8.240 nan 0.000 0.509 347 H N 0.027 119.115 119.070 0.030 0.000 3.037 347 H HA 0.634 5.190 4.556 -0.000 0.000 0.355 347 H C -1.157 174.181 175.328 0.017 0.000 1.263 347 H CA -0.903 55.157 56.048 0.020 0.000 1.129 347 H CB 1.281 31.052 29.762 0.015 0.000 1.861 347 H HN -0.015 nan 8.280 nan 0.000 0.546 348 N N 1.416 120.197 118.700 0.135 0.000 2.310 348 N HA 0.534 5.274 4.740 -0.000 0.000 0.292 348 N C -1.349 174.205 175.510 0.073 0.000 1.049 348 N CA -0.418 52.679 53.050 0.078 0.000 0.849 348 N CB 2.583 41.098 38.487 0.047 0.000 1.532 348 N HN 0.334 nan 8.380 nan 0.000 0.479 349 L N 0.224 121.481 121.223 0.057 0.000 2.403 349 L HA 0.519 4.859 4.340 -0.000 0.000 0.253 349 L C 0.412 177.314 176.870 0.054 0.000 1.045 349 L CA -0.915 53.956 54.840 0.051 0.000 0.845 349 L CB 1.938 44.022 42.059 0.042 0.000 1.447 349 L HN 0.517 nan 8.230 nan 0.000 0.411 350 S N -0.814 114.921 115.700 0.059 0.000 2.672 350 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 350 S C 0.743 175.428 174.600 0.142 0.000 1.207 350 S CA -0.464 57.787 58.200 0.085 0.000 1.002 350 S CB 1.083 64.324 63.200 0.068 0.000 0.998 350 S HN 0.514 nan 8.310 nan 0.000 0.542 351 F N 1.614 121.546 119.950 -0.030 0.000 2.091 351 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 351 F C 1.674 177.445 175.800 -0.049 0.000 1.103 351 F CA 1.755 59.728 58.000 -0.046 0.000 1.228 351 F CB -0.951 38.028 39.000 -0.034 0.000 0.984 351 F HN 0.641 nan 8.300 nan 0.000 0.477 352 D N 0.121 120.497 120.400 -0.041 0.000 2.263 352 D HA -0.161 4.478 4.640 -0.000 0.000 0.208 352 D C 1.514 177.745 176.300 -0.116 0.000 0.971 352 D CA 1.204 55.111 54.000 -0.156 0.000 0.867 352 D CB -0.347 40.411 40.800 -0.071 0.000 0.929 352 D HN 0.539 nan 8.370 nan 0.000 0.492 353 E N 0.105 120.278 120.200 -0.045 0.000 2.403 353 E HA 0.107 4.457 4.350 -0.000 0.000 0.188 353 E C 1.787 178.372 176.600 -0.025 0.000 1.056 353 E CA -0.345 56.038 56.400 -0.027 0.000 0.892 353 E CB 0.363 30.066 29.700 0.004 0.000 1.049 353 E HN 0.262 nan 8.360 nan 0.000 0.465 354 I N 1.592 122.126 120.570 -0.060 0.000 2.236 354 I HA -0.365 3.805 4.170 -0.000 0.000 0.249 354 I C 1.682 177.831 176.117 0.053 0.000 1.102 354 I CA 1.221 62.492 61.300 -0.048 0.000 1.365 354 I CB 0.067 37.974 38.000 -0.156 0.000 1.051 354 I HN 0.167 nan 8.210 nan 0.000 0.420 355 N N 0.958 119.668 118.700 0.017 0.000 2.272 355 N HA -0.254 4.486 4.740 -0.000 0.000 0.185 355 N C 1.745 177.332 175.510 0.129 0.000 1.014 355 N CA 1.136 54.230 53.050 0.072 0.000 0.870 355 N CB -0.290 38.175 38.487 -0.037 0.000 0.975 355 N HN 0.498 nan 8.380 nan 0.000 0.433 356 K N 1.011 121.448 120.400 0.060 0.000 2.148 356 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 356 K C 1.887 178.499 176.600 0.021 0.000 1.050 356 K CA 0.812 57.122 56.287 0.038 0.000 0.942 356 K CB 0.039 32.545 32.500 0.010 0.000 0.724 356 K HN 0.047 nan 8.250 nan 0.000 0.446 357 A N 0.491 123.316 122.820 0.009 0.000 1.933 357 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 357 A C 1.821 179.326 177.584 -0.132 0.000 1.175 357 A CA 1.224 53.203 52.037 -0.096 0.000 0.628 357 A CB -0.658 18.246 19.000 -0.159 0.000 0.814 357 A HN 0.329 nan 8.150 nan 0.000 0.444 358 F N 0.066 119.981 119.950 -0.059 0.000 2.163 358 F HA -0.072 4.455 4.527 0.000 0.000 0.297 358 F C 2.440 178.234 175.800 -0.011 0.000 1.094 358 F CA 1.636 59.615 58.000 -0.036 0.000 1.290 358 F CB -0.259 38.738 39.000 -0.004 0.000 1.017 358 F HN 0.284 nan 8.300 nan 0.000 0.483 359 E N 0.369 120.685 120.200 0.195 0.000 2.110 359 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 359 E C 2.184 178.827 176.600 0.071 0.000 0.988 359 E CA 1.176 57.665 56.400 0.148 0.000 0.804 359 E CB -0.348 29.405 29.700 0.090 0.000 0.745 359 E HN 0.414 nan 8.360 nan 0.000 0.458 360 L N 0.373 121.582 121.223 -0.023 0.000 2.201 360 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 360 L C 2.551 179.371 176.870 -0.084 0.000 1.105 360 L CA 0.533 55.309 54.840 -0.107 0.000 0.775 360 L CB -0.246 41.648 42.059 -0.274 0.000 0.913 360 L HN 0.245 nan 8.230 nan 0.000 0.440 361 M N -0.665 118.877 119.600 -0.097 0.000 2.067 361 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 361 M C 1.462 177.699 176.300 -0.106 0.000 1.069 361 M CA 1.615 56.831 55.300 -0.139 0.000 1.117 361 M CB -0.208 32.247 32.600 -0.242 0.000 1.334 361 M HN 0.188 nan 8.290 nan 0.000 0.407 362 H N 1.135 120.238 119.070 0.055 0.000 4.635 362 H HA 0.169 4.725 4.556 -0.000 0.000 0.197 362 H C -0.133 175.217 175.328 0.037 0.000 1.041 362 H CA 0.956 57.039 56.048 0.058 0.000 1.280 362 H CB -1.207 28.595 29.762 0.067 0.000 1.415 362 H HN 0.435 nan 8.280 nan 0.000 0.875 363 S N -1.315 114.441 115.700 0.094 0.000 2.899 363 S HA 0.343 4.813 4.470 -0.000 0.000 0.249 363 S C -0.220 174.403 174.600 0.038 0.000 0.652 363 S CA 0.180 58.420 58.200 0.066 0.000 1.024 363 S CB -0.281 62.961 63.200 0.071 0.000 1.275 363 S HN 1.025 nan 8.310 nan 0.000 0.563 364 G N 3.243 112.065 108.800 0.036 0.000 2.316 364 G HA2 0.172 4.132 3.960 -0.000 0.000 0.349 364 G HA3 0.172 4.132 3.960 -0.000 0.000 0.349 364 G C -1.117 173.809 174.900 0.044 0.000 1.274 364 G CA -0.117 45.007 45.100 0.039 0.000 1.018 364 G HN 0.817 nan 8.290 nan 0.000 0.486 365 K N 0.161 120.602 120.400 0.069 0.000 2.699 365 K HA 0.403 4.723 4.320 -0.000 0.000 0.210 365 K C 0.308 176.986 176.600 0.130 0.000 1.076 365 K CA 0.222 56.554 56.287 0.076 0.000 1.109 365 K CB 1.012 33.550 32.500 0.063 0.000 0.862 365 K HN 0.552 nan 8.250 nan 0.000 0.470 366 S N 1.043 116.820 115.700 0.129 0.000 2.478 366 S HA 0.405 4.875 4.470 -0.000 0.000 0.312 366 S C 0.733 175.398 174.600 0.108 0.000 1.094 366 S CA -0.729 57.572 58.200 0.167 0.000 1.081 366 S CB 0.609 63.838 63.200 0.048 0.000 1.007 366 S HN 0.046 nan 8.310 nan 0.000 0.475 367 I N 3.282 123.934 120.570 0.138 0.000 3.196 367 I HA 0.442 4.612 4.170 -0.000 0.000 0.248 367 I C 0.680 176.867 176.117 0.115 0.000 1.105 367 I CA 0.522 61.897 61.300 0.125 0.000 1.482 367 I CB -0.464 37.632 38.000 0.160 0.000 1.400 367 I HN 0.514 nan 8.210 nan 0.000 0.464 368 R N 0.742 121.327 120.500 0.141 0.000 2.628 368 R HA 0.488 4.828 4.340 -0.000 0.000 0.288 368 R C -1.114 175.245 176.300 0.098 0.000 0.980 368 R CA -0.286 55.870 56.100 0.092 0.000 0.891 368 R CB 2.002 32.360 30.300 0.097 0.000 1.188 368 R HN 0.034 nan 8.270 nan 0.000 0.450 369 T N 2.137 116.713 114.554 0.038 0.000 2.772 369 T HA 0.290 4.639 4.350 -0.000 0.000 0.288 369 T C 0.029 174.742 174.700 0.021 0.000 0.994 369 T CA -0.431 61.698 62.100 0.048 0.000 0.951 369 T CB 1.447 70.301 68.868 -0.022 0.000 0.933 369 T HN 0.108 nan 8.240 nan 0.000 0.447 370 V N 4.803 124.742 119.914 0.042 0.000 2.432 370 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 370 V C 0.252 176.358 176.094 0.021 0.000 1.046 370 V CA -0.568 61.745 62.300 0.022 0.000 0.945 370 V CB 1.272 33.108 31.823 0.020 0.000 0.992 370 V HN 0.660 nan 8.190 nan 0.000 0.471 371 V N 5.920 125.841 119.914 0.012 0.000 2.364 371 V HA 0.290 4.410 4.120 -0.000 0.000 0.272 371 V C 0.339 176.433 176.094 -0.000 0.000 1.036 371 V CA -0.727 61.587 62.300 0.022 0.000 0.880 371 V CB 1.257 33.100 31.823 0.033 0.000 0.991 371 V HN 0.846 nan 8.190 nan 0.000 0.460 372 K N 5.847 126.253 120.400 0.010 0.000 2.312 372 K HA 0.344 4.664 4.320 -0.000 0.000 0.287 372 K C -0.106 176.467 176.600 -0.045 0.000 1.062 372 K CA -0.629 55.646 56.287 -0.019 0.000 0.934 372 K CB 0.502 33.004 32.500 0.003 0.000 1.027 372 K HN 0.455 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.481 120.570 -0.149 0.000 2.984 373 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 373 I CA 0.000 61.134 61.300 -0.277 0.000 1.566 373 I CB 0.000 37.756 38.000 -0.407 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494