REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mc5_1_B 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 N N 1.986 120.668 118.700 -0.029 0.000 2.430 2 N HA 0.339 5.079 4.740 0.000 0.000 0.265 2 N C -0.482 175.005 175.510 -0.038 0.000 1.100 2 N CA -0.040 52.988 53.050 -0.037 0.000 0.961 2 N CB 0.977 39.441 38.487 -0.038 0.000 1.075 2 N HN 0.604 nan 8.380 nan 0.000 0.478 3 E N 0.557 120.730 120.200 -0.045 0.000 2.267 3 E HA 0.339 4.689 4.350 0.000 0.000 0.258 3 E C 0.109 176.678 176.600 -0.052 0.000 1.074 3 E CA -0.839 55.536 56.400 -0.041 0.000 0.915 3 E CB 1.259 30.936 29.700 -0.039 0.000 1.186 3 E HN 0.093 nan 8.360 nan 0.000 0.439 4 V N 1.459 121.350 119.914 -0.039 0.000 2.811 4 V HA 0.132 4.252 4.120 0.000 0.000 0.302 4 V C 0.591 176.651 176.094 -0.057 0.000 1.063 4 V CA 0.064 62.342 62.300 -0.037 0.000 1.088 4 V CB 0.349 32.164 31.823 -0.013 0.000 0.982 4 V HN 0.406 nan 8.190 nan 0.000 0.485 5 I N 4.265 124.793 120.570 -0.070 0.000 2.412 5 I HA 0.412 4.582 4.170 0.000 0.000 0.296 5 I C 0.009 176.113 176.117 -0.021 0.000 0.987 5 I CA -0.600 60.633 61.300 -0.112 0.000 1.180 5 I CB 1.555 39.386 38.000 -0.282 0.000 1.340 5 I HN 0.521 nan 8.210 nan 0.000 0.455 6 K N 6.118 126.516 120.400 -0.004 0.000 2.316 6 K HA 0.547 4.868 4.320 0.000 0.000 0.267 6 K C -0.926 175.725 176.600 0.085 0.000 1.025 6 K CA -0.501 55.816 56.287 0.050 0.000 0.896 6 K CB 1.369 33.894 32.500 0.042 0.000 1.124 6 K HN 0.768 nan 8.250 nan 0.000 0.451 7 C N -0.013 119.369 119.300 0.137 0.000 3.335 7 C HA 0.557 5.017 4.460 0.000 0.000 0.356 7 C C -0.992 174.103 174.990 0.176 0.000 1.570 7 C CA -1.292 57.840 59.018 0.190 0.000 1.271 7 C CB 1.006 28.949 27.740 0.339 0.000 1.873 7 C HN 0.685 nan 8.230 nan 0.000 0.439 8 K N 0.815 121.329 120.400 0.191 0.000 2.098 8 K HA 0.795 5.115 4.320 0.000 0.000 0.258 8 K C -0.404 176.369 176.600 0.289 0.000 0.973 8 K CA 0.060 56.482 56.287 0.225 0.000 0.898 8 K CB 1.746 34.411 32.500 0.274 0.000 1.057 8 K HN 1.154 nan 8.250 nan 0.000 0.447 9 A N 0.552 123.543 122.820 0.286 0.000 2.594 9 A HA 0.584 4.904 4.320 0.000 0.000 0.296 9 A C -1.580 176.071 177.584 0.112 0.000 1.061 9 A CA -0.810 51.403 52.037 0.293 0.000 0.689 9 A CB 1.477 20.508 19.000 0.052 0.000 1.280 9 A HN 0.662 nan 8.150 nan 0.000 0.406 10 A N 1.634 124.520 122.820 0.110 0.000 2.539 10 A HA 0.548 4.868 4.320 0.000 0.000 0.306 10 A C 0.018 177.540 177.584 -0.103 0.000 1.392 10 A CA -0.153 51.806 52.037 -0.129 0.000 1.060 10 A CB -0.728 18.132 19.000 -0.234 0.000 1.134 10 A HN 1.254 nan 8.150 nan 0.000 0.542 11 V N 1.964 121.743 119.914 -0.225 0.000 2.649 11 V HA 0.443 4.563 4.120 0.000 0.000 0.292 11 V C 0.852 176.719 176.094 -0.378 0.000 1.055 11 V CA 0.202 62.244 62.300 -0.430 0.000 1.023 11 V CB 1.411 32.727 31.823 -0.845 0.000 0.992 11 V HN 0.924 nan 8.190 nan 0.000 0.480 12 A N 4.187 126.825 122.820 -0.303 0.000 2.540 12 A HA 0.373 4.693 4.320 0.000 0.000 0.340 12 A C 0.290 177.879 177.584 0.007 0.000 1.424 12 A CA -0.544 51.449 52.037 -0.074 0.000 0.940 12 A CB -0.186 18.846 19.000 0.054 0.000 1.149 12 A HN 0.986 nan 8.150 nan 0.000 0.505 13 W N 1.302 122.639 121.300 0.062 0.000 2.388 13 W HA 0.034 4.694 4.660 0.000 0.000 0.294 13 W C 1.203 177.731 176.519 0.014 0.000 1.212 13 W CA 1.333 58.706 57.345 0.047 0.000 1.271 13 W CB 0.406 29.858 29.460 -0.014 0.000 1.126 13 W HN 0.664 nan 8.180 nan 0.000 0.535 14 E N -1.056 119.183 120.200 0.065 0.000 2.390 14 E HA 0.500 4.850 4.350 0.000 0.000 0.277 14 E C -0.894 175.229 176.600 -0.795 0.000 0.939 14 E CA -0.841 55.332 56.400 -0.378 0.000 0.769 14 E CB 1.567 31.158 29.700 -0.182 0.000 1.251 14 E HN -0.149 nan 8.360 nan 0.000 0.450 15 A N 0.852 122.861 122.820 -1.351 0.000 2.466 15 A HA 0.478 4.798 4.320 0.000 0.000 0.238 15 A C 1.128 178.464 177.584 -0.413 0.000 1.074 15 A CA 0.884 52.338 52.037 -0.971 0.000 0.774 15 A CB -0.338 18.209 19.000 -0.755 0.000 1.015 15 A HN 1.172 nan 8.150 nan 0.000 0.498 16 G N 0.305 108.953 108.800 -0.253 0.000 2.189 16 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 16 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 16 G C 0.235 175.044 174.900 -0.151 0.000 0.975 16 G CA 0.896 45.896 45.100 -0.166 0.000 0.644 16 G HN 0.748 nan 8.290 nan 0.000 0.537 17 K N 0.621 120.922 120.400 -0.164 0.000 2.221 17 K HA 0.595 4.915 4.320 0.000 0.000 0.243 17 K C -2.082 174.441 176.600 -0.128 0.000 0.968 17 K CA -1.977 54.238 56.287 -0.119 0.000 0.846 17 K CB 1.818 34.268 32.500 -0.082 0.000 1.141 17 K HN 0.131 nan 8.250 nan 0.000 0.434 18 P HA 0.184 nan 4.420 nan 0.000 0.273 18 P C -0.129 177.117 177.300 -0.090 0.000 1.250 18 P CA -0.391 62.633 63.100 -0.127 0.000 0.793 18 P CB 0.596 32.243 31.700 -0.088 0.000 1.011 19 L N 0.277 121.439 121.223 -0.102 0.000 2.436 19 L HA 0.257 4.597 4.340 0.000 0.000 0.265 19 L C 1.051 177.883 176.870 -0.063 0.000 1.168 19 L CA -0.041 54.752 54.840 -0.078 0.000 0.815 19 L CB 0.681 42.693 42.059 -0.078 0.000 1.109 19 L HN 0.404 nan 8.230 nan 0.000 0.462 20 S N 3.285 118.957 115.700 -0.045 0.000 2.596 20 S HA 0.433 4.903 4.470 0.000 0.000 0.318 20 S C -0.278 174.287 174.600 -0.059 0.000 1.097 20 S CA -0.838 57.365 58.200 0.006 0.000 1.080 20 S CB 0.440 63.767 63.200 0.212 0.000 0.991 20 S HN 0.333 nan 8.310 nan 0.000 0.471 21 I N 5.193 125.693 120.570 -0.117 0.000 2.581 21 I HA 0.247 4.417 4.170 0.000 0.000 0.285 21 I C 0.661 176.772 176.117 -0.010 0.000 1.129 21 I CA 0.650 61.858 61.300 -0.153 0.000 1.397 21 I CB -0.341 37.535 38.000 -0.206 0.000 1.399 21 I HN 0.675 nan 8.210 nan 0.000 0.537 22 E N 5.358 125.574 120.200 0.026 0.000 2.369 22 E HA 0.369 4.719 4.350 0.000 0.000 0.270 22 E C -0.607 176.051 176.600 0.097 0.000 0.909 22 E CA -0.868 55.587 56.400 0.092 0.000 0.775 22 E CB 2.116 31.899 29.700 0.138 0.000 1.270 22 E HN 0.337 nan 8.360 nan 0.000 0.445 23 E N 1.889 122.155 120.200 0.109 0.000 2.229 23 E HA 0.340 4.691 4.350 0.000 0.000 0.283 23 E C 0.184 176.848 176.600 0.107 0.000 1.030 23 E CA -0.143 56.321 56.400 0.106 0.000 0.836 23 E CB 0.734 30.490 29.700 0.093 0.000 1.068 23 E HN 0.428 nan 8.360 nan 0.000 0.401 24 I N -1.224 119.409 120.570 0.106 0.000 3.322 24 I HA 0.575 4.745 4.170 0.000 0.000 0.313 24 I C -0.847 175.342 176.117 0.119 0.000 1.129 24 I CA -1.206 60.158 61.300 0.106 0.000 0.963 24 I CB 2.200 40.248 38.000 0.080 0.000 1.273 24 I HN -0.023 nan 8.210 nan 0.000 0.473 25 E N 1.710 121.987 120.200 0.129 0.000 2.210 25 E HA 0.593 4.943 4.350 0.000 0.000 0.266 25 E C -1.333 175.355 176.600 0.147 0.000 0.883 25 E CA -0.625 55.841 56.400 0.110 0.000 0.761 25 E CB 2.409 32.157 29.700 0.079 0.000 1.156 25 E HN 0.466 nan 8.360 nan 0.000 0.412 26 V N 2.324 122.307 119.914 0.116 0.000 2.357 26 V HA 0.651 4.771 4.120 0.000 0.000 0.284 26 V C 0.294 176.386 176.094 -0.003 0.000 1.018 26 V CA -1.010 61.346 62.300 0.093 0.000 0.841 26 V CB 1.261 33.174 31.823 0.151 0.000 0.991 26 V HN 0.858 nan 8.190 nan 0.000 0.437 27 A N 8.378 131.173 122.820 -0.041 0.000 2.386 27 A HA 0.625 4.945 4.320 0.000 0.000 0.246 27 A C -2.086 175.464 177.584 -0.056 0.000 1.089 27 A CA -0.978 51.032 52.037 -0.044 0.000 0.790 27 A CB -0.088 18.886 19.000 -0.045 0.000 1.042 27 A HN 0.652 nan 8.150 nan 0.000 0.497 28 P HA 0.305 nan 4.420 nan 0.000 0.277 28 P C -2.765 174.507 177.300 -0.046 0.000 1.240 28 P CA -1.587 61.485 63.100 -0.047 0.000 0.798 28 P CB -0.181 31.494 31.700 -0.041 0.000 0.979 29 P HA 0.106 nan 4.420 nan 0.000 0.265 29 P C 0.173 177.446 177.300 -0.045 0.000 1.193 29 P CA 0.534 63.609 63.100 -0.043 0.000 0.765 29 P CB 0.394 32.073 31.700 -0.035 0.000 0.823 30 K N 1.569 121.942 120.400 -0.045 0.000 2.526 30 K HA 0.634 4.954 4.320 0.000 0.000 0.256 30 K C 0.185 176.751 176.600 -0.056 0.000 1.035 30 K CA -0.999 55.262 56.287 -0.043 0.000 1.011 30 K CB 0.454 32.935 32.500 -0.032 0.000 1.343 30 K HN 0.418 nan 8.250 nan 0.000 0.510 31 A N 1.481 124.265 122.820 -0.061 0.000 2.546 31 A HA -0.017 4.303 4.320 0.000 0.000 0.243 31 A C -0.242 177.306 177.584 -0.061 0.000 1.063 31 A CA 0.389 52.352 52.037 -0.125 0.000 0.757 31 A CB -0.520 18.432 19.000 -0.080 0.000 0.991 31 A HN 0.849 nan 8.150 nan 0.000 0.503 32 H N 0.151 119.207 119.070 -0.025 0.000 2.770 32 H HA -0.124 4.432 4.556 0.000 0.000 0.309 32 H C -0.173 175.133 175.328 -0.036 0.000 1.206 32 H CA 1.626 57.658 56.048 -0.027 0.000 1.147 32 H CB -1.473 28.273 29.762 -0.026 0.000 1.422 32 H HN 0.893 nan 8.280 nan 0.000 0.420 33 E N -0.437 119.773 120.200 0.017 0.000 2.408 33 E HA 0.626 4.976 4.350 0.000 0.000 0.275 33 E C -0.286 176.306 176.600 -0.013 0.000 0.935 33 E CA -0.856 55.540 56.400 -0.006 0.000 0.775 33 E CB 3.359 33.040 29.700 -0.033 0.000 1.277 33 E HN 0.092 nan 8.360 nan 0.000 0.455 34 V N -0.351 119.559 119.914 -0.008 0.000 2.760 34 V HA 0.626 4.746 4.120 0.000 0.000 0.309 34 V C -1.093 175.010 176.094 0.015 0.000 1.077 34 V CA -0.843 61.458 62.300 0.002 0.000 0.910 34 V CB 1.893 33.723 31.823 0.010 0.000 1.008 34 V HN 0.673 nan 8.190 nan 0.000 0.424 35 R N 4.365 124.881 120.500 0.026 0.000 2.265 35 R HA 0.761 5.101 4.340 0.000 0.000 0.319 35 R C -0.936 175.424 176.300 0.100 0.000 1.006 35 R CA -0.489 55.648 56.100 0.061 0.000 0.880 35 R CB 1.116 31.445 30.300 0.048 0.000 1.077 35 R HN 0.885 nan 8.270 nan 0.000 0.454 36 I N 3.216 123.862 120.570 0.127 0.000 2.603 36 I HA 0.308 4.478 4.170 0.000 0.000 0.300 36 I C -0.330 175.858 176.117 0.119 0.000 1.017 36 I CA -0.950 60.414 61.300 0.107 0.000 1.098 36 I CB 2.100 40.135 38.000 0.058 0.000 1.279 36 I HN 0.465 nan 8.210 nan 0.000 0.437 37 K N 6.314 126.733 120.400 0.031 0.000 2.281 37 K HA 0.410 4.730 4.320 0.000 0.000 0.272 37 K C -0.799 175.677 176.600 -0.208 0.000 1.048 37 K CA -0.607 55.535 56.287 -0.242 0.000 0.898 37 K CB 0.696 33.080 32.500 -0.193 0.000 1.128 37 K HN 0.426 nan 8.250 nan 0.000 0.460 38 I N 6.479 126.902 120.570 -0.247 0.000 2.471 38 I HA -0.016 4.154 4.170 0.000 0.000 0.286 38 I C 1.279 177.276 176.117 -0.201 0.000 1.079 38 I CA -0.091 61.110 61.300 -0.164 0.000 1.398 38 I CB 0.705 38.633 38.000 -0.120 0.000 1.403 38 I HN 0.737 nan 8.210 nan 0.000 0.530 39 I N 4.226 124.717 120.570 -0.133 0.000 2.927 39 I HA 0.202 4.372 4.170 0.000 0.000 0.268 39 I C 0.971 177.028 176.117 -0.101 0.000 1.153 39 I CA 0.619 61.847 61.300 -0.119 0.000 1.459 39 I CB -0.114 37.841 38.000 -0.076 0.000 1.149 39 I HN 0.608 nan 8.210 nan 0.000 0.443 40 A N -0.323 122.453 122.820 -0.074 0.000 2.572 40 A HA 0.697 5.017 4.320 0.000 0.000 0.295 40 A C -0.563 177.012 177.584 -0.014 0.000 1.072 40 A CA -0.301 51.709 52.037 -0.045 0.000 0.691 40 A CB 2.060 21.041 19.000 -0.032 0.000 1.291 40 A HN 0.038 nan 8.150 nan 0.000 0.404 41 T N -0.269 114.299 114.554 0.024 0.000 2.982 41 T HA 0.687 5.038 4.350 0.000 0.000 0.321 41 T C -0.679 174.080 174.700 0.098 0.000 1.229 41 T CA 0.436 62.590 62.100 0.090 0.000 1.044 41 T CB 1.196 70.198 68.868 0.224 0.000 1.184 41 T HN 2.048 nan 8.240 nan 0.000 0.477 42 A N 2.908 125.776 122.820 0.080 0.000 2.288 42 A HA 0.915 5.235 4.320 0.000 0.000 0.328 42 A C -0.739 176.900 177.584 0.092 0.000 1.123 42 A CA -0.608 51.453 52.037 0.040 0.000 0.861 42 A CB 1.389 20.380 19.000 -0.014 0.000 1.272 42 A HN 0.789 nan 8.150 nan 0.000 0.490 43 V N -0.240 119.671 119.914 -0.004 0.000 2.513 43 V HA 0.541 4.661 4.120 0.000 0.000 0.299 43 V C -0.049 176.013 176.094 -0.053 0.000 1.035 43 V CA -0.580 61.708 62.300 -0.019 0.000 0.889 43 V CB 0.994 32.600 31.823 -0.362 0.000 0.988 43 V HN 1.105 nan 8.190 nan 0.000 0.440 44 C N 3.380 122.716 119.300 0.061 0.000 2.848 44 C HA 0.510 4.970 4.460 0.000 0.000 0.317 44 C C 1.801 176.872 174.990 0.134 0.000 1.260 44 C CA -0.418 58.641 59.018 0.068 0.000 1.656 44 C CB 1.488 29.341 27.740 0.187 0.000 2.174 44 C HN 0.991 nan 8.230 nan 0.000 0.479 45 H N 1.004 120.197 119.070 0.206 0.000 2.489 45 H HA -0.072 4.485 4.556 0.000 0.000 0.295 45 H C 1.948 177.432 175.328 0.260 0.000 1.082 45 H CA 2.091 58.268 56.048 0.215 0.000 1.295 45 H CB -0.314 29.525 29.762 0.128 0.000 1.380 45 H HN 0.754 nan 8.280 nan 0.000 0.548 46 T N 0.781 115.538 114.554 0.339 0.000 2.746 46 T HA -0.114 4.236 4.350 0.000 0.000 0.267 46 T C 1.558 176.468 174.700 0.350 0.000 1.039 46 T CA 1.271 63.525 62.100 0.257 0.000 1.142 46 T CB -0.084 68.794 68.868 0.017 0.000 0.866 46 T HN 0.436 nan 8.240 nan 0.000 0.444 47 D N 1.486 122.141 120.400 0.425 0.000 2.097 47 D HA -0.044 4.596 4.640 0.000 0.000 0.195 47 D C 2.436 179.000 176.300 0.440 0.000 0.989 47 D CA 1.275 55.544 54.000 0.449 0.000 0.827 47 D CB -0.342 40.824 40.800 0.611 0.000 0.966 47 D HN 0.404 nan 8.370 nan 0.000 0.456 48 A N 0.614 123.788 122.820 0.591 0.000 1.902 48 A HA -0.233 4.087 4.320 0.000 0.000 0.217 48 A C 2.172 179.945 177.584 0.315 0.000 1.181 48 A CA 1.252 53.579 52.037 0.482 0.000 0.623 48 A CB -1.047 18.330 19.000 0.629 0.000 0.818 48 A HN 0.293 nan 8.150 nan 0.000 0.443 49 Y N 1.392 121.821 120.300 0.214 0.000 2.128 49 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 49 Y C 2.607 178.577 175.900 0.117 0.000 1.154 49 Y CA 2.335 60.522 58.100 0.145 0.000 1.149 49 Y CB -0.817 37.718 38.460 0.126 0.000 0.976 49 Y HN 0.310 nan 8.280 nan 0.000 0.505 50 T N 0.852 115.442 114.554 0.060 0.000 2.867 50 T HA -0.142 4.208 4.350 0.000 0.000 0.268 50 T C 1.798 176.499 174.700 0.002 0.000 1.057 50 T CA 1.221 63.278 62.100 -0.073 0.000 1.136 50 T CB -0.519 68.299 68.868 -0.084 0.000 0.874 50 T HN 0.258 nan 8.240 nan 0.000 0.466 51 L N 2.061 123.294 121.223 0.017 0.000 2.093 51 L HA -0.050 4.291 4.340 0.000 0.000 0.208 51 L C 2.629 179.501 176.870 0.004 0.000 1.085 51 L CA 1.873 56.734 54.840 0.035 0.000 0.755 51 L CB -0.940 41.023 42.059 -0.160 0.000 0.904 51 L HN 0.331 nan 8.230 nan 0.000 0.435 52 S N -0.784 114.902 115.700 -0.024 0.000 2.383 52 S HA 0.009 4.479 4.470 0.000 0.000 0.229 52 S C 1.738 176.292 174.600 -0.077 0.000 1.030 52 S CA 1.115 59.289 58.200 -0.043 0.000 1.002 52 S CB -0.702 62.497 63.200 -0.002 0.000 0.829 52 S HN 0.875 nan 8.310 nan 0.000 0.467 53 G N 0.080 108.833 108.800 -0.078 0.000 2.184 53 G HA2 -0.052 3.908 3.960 0.000 0.000 0.206 53 G HA3 -0.052 3.908 3.960 0.000 0.000 0.206 53 G C 0.808 175.639 174.900 -0.115 0.000 0.995 53 G CA 0.214 45.280 45.100 -0.057 0.000 0.651 53 G HN 1.264 nan 8.290 nan 0.000 0.511 54 A N -0.179 122.503 122.820 -0.231 0.000 2.119 54 A HA 0.304 4.624 4.320 0.000 0.000 0.216 54 A C 1.072 178.454 177.584 -0.337 0.000 1.152 54 A CA 1.323 53.224 52.037 -0.226 0.000 0.708 54 A CB -0.044 18.868 19.000 -0.147 0.000 0.805 54 A HN 0.446 nan 8.150 nan 0.000 0.460 55 D N 0.081 120.139 120.400 -0.569 0.000 2.339 55 D HA 0.218 4.858 4.640 0.000 0.000 0.256 55 D C -1.752 174.507 176.300 -0.068 0.000 1.214 55 D CA -1.740 52.048 54.000 -0.354 0.000 0.877 55 D CB 1.236 41.832 40.800 -0.340 0.000 1.111 55 D HN 0.030 nan 8.370 nan 0.000 0.478 56 P HA -0.054 nan 4.420 nan 0.000 0.222 56 P C 0.514 177.834 177.300 0.033 0.000 1.147 56 P CA 0.817 63.937 63.100 0.034 0.000 0.790 56 P CB 0.380 32.111 31.700 0.052 0.000 0.780 57 E N -0.863 119.360 120.200 0.037 0.000 2.474 57 E HA 0.140 4.490 4.350 0.000 0.000 0.195 57 E C 1.090 177.696 176.600 0.010 0.000 1.039 57 E CA 0.011 56.428 56.400 0.029 0.000 0.881 57 E CB 0.163 29.885 29.700 0.036 0.000 0.970 57 E HN 0.145 nan 8.360 nan 0.000 0.486 58 G N 1.092 109.889 108.800 -0.004 0.000 2.364 58 G HA2 0.286 4.246 3.960 0.000 0.000 0.267 58 G HA3 0.286 4.246 3.960 0.000 0.000 0.267 58 G C -0.296 174.548 174.900 -0.093 0.000 1.233 58 G CA -0.184 44.867 45.100 -0.083 0.000 0.885 58 G HN 0.076 nan 8.290 nan 0.000 0.490 59 C N 1.205 120.337 119.300 -0.280 0.000 2.779 59 C HA 0.831 5.291 4.460 0.000 0.000 0.314 59 C C -0.577 174.113 174.990 -0.499 0.000 1.231 59 C CA -0.625 58.297 59.018 -0.160 0.000 1.652 59 C CB 1.127 28.841 27.740 -0.043 0.000 2.198 59 C HN 0.652 nan 8.230 nan 0.000 0.483 60 F N 1.063 121.007 119.950 -0.009 0.000 2.613 60 F HA 0.607 5.135 4.527 0.000 0.000 0.314 60 F C -1.950 173.865 175.800 0.025 0.000 1.075 60 F CA -1.684 56.307 58.000 -0.014 0.000 0.945 60 F CB 1.030 40.025 39.000 -0.009 0.000 1.310 60 F HN 0.396 nan 8.300 nan 0.000 0.467 61 P HA 0.412 nan 4.420 nan 0.000 0.277 61 P C -1.283 175.955 177.300 -0.103 0.000 1.240 61 P CA -0.282 62.886 63.100 0.114 0.000 0.798 61 P CB 2.361 34.078 31.700 0.029 0.000 0.979 62 V N 2.333 122.118 119.914 -0.215 0.000 3.188 62 V HA 0.459 4.579 4.120 0.000 0.000 0.305 62 V C -1.186 174.715 176.094 -0.321 0.000 1.232 62 V CA -1.074 61.049 62.300 -0.296 0.000 1.043 62 V CB 2.368 33.942 31.823 -0.415 0.000 1.068 62 V HN 0.388 nan 8.190 nan 0.000 0.439 63 I N 5.519 125.898 120.570 -0.317 0.000 2.359 63 I HA 0.363 4.533 4.170 0.000 0.000 0.284 63 I C 0.138 176.135 176.117 -0.201 0.000 1.018 63 I CA -0.222 60.902 61.300 -0.293 0.000 1.173 63 I CB 1.230 38.905 38.000 -0.542 0.000 1.326 63 I HN 0.474 nan 8.210 nan 0.000 0.462 64 L N 5.055 126.138 121.223 -0.233 0.000 2.598 64 L HA 0.689 5.029 4.340 0.000 0.000 0.202 64 L C 0.718 177.087 176.870 -0.834 0.000 1.190 64 L CA -0.489 54.075 54.840 -0.460 0.000 0.869 64 L CB 0.253 42.065 42.059 -0.413 0.000 1.529 64 L HN 0.757 nan 8.230 nan 0.000 0.520 65 G N 0.078 108.310 108.800 -0.946 0.000 3.209 65 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 65 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 65 G C -0.466 174.336 174.900 -0.165 0.000 1.065 65 G CA -0.108 44.271 45.100 -1.203 0.000 0.812 65 G HN 1.087 nan 8.290 nan 0.000 0.573 66 H N 0.190 119.146 119.070 -0.191 0.000 3.297 66 H HA 0.334 4.890 4.556 0.000 0.000 0.254 66 H C -0.058 175.269 175.328 -0.002 0.000 1.192 66 H CA 0.230 56.216 56.048 -0.104 0.000 1.058 66 H CB 0.591 30.215 29.762 -0.230 0.000 1.777 66 H HN 0.544 nan 8.280 nan 0.000 0.696 67 E N 1.169 121.212 120.200 -0.261 0.000 2.795 67 E HA 0.504 4.854 4.350 0.000 0.000 0.226 67 E C -0.403 176.168 176.600 -0.050 0.000 1.088 67 E CA -0.520 55.777 56.400 -0.172 0.000 0.812 67 E CB 1.518 31.077 29.700 -0.234 0.000 1.328 67 E HN 0.558 nan 8.360 nan 0.000 0.410 68 G N 0.728 109.515 108.800 -0.022 0.000 2.733 68 G HA2 0.837 4.798 3.960 0.000 0.000 0.288 68 G HA3 0.837 4.798 3.960 0.000 0.000 0.288 68 G C -1.429 173.460 174.900 -0.018 0.000 1.373 68 G CA -0.607 44.490 45.100 -0.006 0.000 0.895 68 G HN 0.357 nan 8.290 nan 0.000 0.479 69 A N -1.297 121.509 122.820 -0.025 0.000 2.549 69 A HA 1.009 5.329 4.320 0.000 0.000 0.297 69 A C 0.006 177.570 177.584 -0.034 0.000 1.061 69 A CA 0.227 52.247 52.037 -0.029 0.000 0.690 69 A CB 1.736 20.713 19.000 -0.038 0.000 1.287 69 A HN 2.280 nan 8.150 nan 0.000 0.402 70 G N -0.265 108.518 108.800 -0.028 0.000 2.500 70 G HA2 0.572 4.532 3.960 0.000 0.000 0.299 70 G HA3 0.572 4.532 3.960 0.000 0.000 0.299 70 G C -1.685 173.204 174.900 -0.018 0.000 1.242 70 G CA -0.375 44.703 45.100 -0.036 0.000 0.859 70 G HN 0.918 nan 8.290 nan 0.000 0.481 71 I N 0.352 120.913 120.570 -0.014 0.000 2.608 71 I HA 0.426 4.596 4.170 0.000 0.000 0.295 71 I C -0.084 176.051 176.117 0.030 0.000 1.049 71 I CA -1.207 60.097 61.300 0.007 0.000 1.063 71 I CB 2.352 40.358 38.000 0.010 0.000 1.248 71 I HN 0.188 nan 8.210 nan 0.000 0.424 72 V N 5.025 124.957 119.914 0.031 0.000 2.485 72 V HA -0.010 4.110 4.120 0.000 0.000 0.287 72 V C 1.267 177.395 176.094 0.058 0.000 1.022 72 V CA 0.229 62.554 62.300 0.042 0.000 1.067 72 V CB 0.683 32.523 31.823 0.027 0.000 0.967 72 V HN 0.869 nan 8.190 nan 0.000 0.479 73 E N 3.443 123.695 120.200 0.087 0.000 2.140 73 E HA 0.014 4.364 4.350 0.000 0.000 0.191 73 E C 0.664 177.290 176.600 0.044 0.000 0.973 73 E CA 1.077 57.535 56.400 0.097 0.000 0.829 73 E CB 0.749 30.558 29.700 0.183 0.000 0.781 73 E HN 0.870 nan 8.360 nan 0.000 0.466 74 S N -0.995 114.725 115.700 0.033 0.000 2.611 74 S HA 0.467 4.937 4.470 0.000 0.000 0.270 74 S C -0.788 173.813 174.600 0.002 0.000 1.131 74 S CA -0.427 57.778 58.200 0.008 0.000 0.826 74 S CB 1.380 64.575 63.200 -0.009 0.000 1.095 74 S HN 0.197 nan 8.310 nan 0.000 0.461 75 V N -0.610 119.297 119.914 -0.011 0.000 2.823 75 V HA 1.011 5.131 4.120 0.000 0.000 0.312 75 V C 0.602 176.672 176.094 -0.040 0.000 1.072 75 V CA -0.010 62.277 62.300 -0.021 0.000 0.937 75 V CB 1.093 32.905 31.823 -0.018 0.000 1.013 75 V HN 1.519 nan 8.190 nan 0.000 0.430 76 G N 2.418 111.185 108.800 -0.055 0.000 2.588 76 G HA2 0.472 4.432 3.960 0.000 0.000 0.278 76 G HA3 0.472 4.432 3.960 0.000 0.000 0.278 76 G C -0.045 174.783 174.900 -0.119 0.000 1.307 76 G CA -0.143 44.910 45.100 -0.079 0.000 1.016 76 G HN 1.237 nan 8.290 nan 0.000 0.503 77 E N -1.709 118.406 120.200 -0.143 0.000 2.392 77 E HA 0.422 4.772 4.350 0.000 0.000 0.259 77 E C 1.016 177.415 176.600 -0.336 0.000 1.108 77 E CA -0.089 56.208 56.400 -0.171 0.000 0.916 77 E CB 0.648 30.271 29.700 -0.129 0.000 0.989 77 E HN 1.336 nan 8.360 nan 0.000 0.432 78 G N 1.041 109.671 108.800 -0.284 0.000 2.225 78 G HA2 -0.287 3.674 3.960 0.000 0.000 0.254 78 G HA3 -0.287 3.674 3.960 0.000 0.000 0.254 78 G C 0.165 174.937 174.900 -0.213 0.000 0.988 78 G CA 0.116 44.986 45.100 -0.384 0.000 0.625 78 G HN 0.512 nan 8.290 nan 0.000 0.527 79 V N 2.046 121.862 119.914 -0.162 0.000 2.389 79 V HA 0.488 4.608 4.120 0.000 0.000 0.264 79 V C 1.309 177.398 176.094 -0.010 0.000 1.049 79 V CA 1.053 63.332 62.300 -0.036 0.000 0.932 79 V CB 1.080 32.882 31.823 -0.035 0.000 1.011 79 V HN 0.363 nan 8.190 nan 0.000 0.475 80 T N 3.334 117.900 114.554 0.020 0.000 3.087 80 T HA 0.032 4.382 4.350 0.000 0.000 0.237 80 T C 1.741 176.451 174.700 0.015 0.000 0.990 80 T CA 0.138 62.248 62.100 0.015 0.000 1.160 80 T CB 0.050 68.932 68.868 0.023 0.000 0.923 80 T HN 0.554 nan 8.240 nan 0.000 0.442 81 K N 0.749 121.162 120.400 0.022 0.000 2.211 81 K HA 0.056 4.376 4.320 0.000 0.000 0.204 81 K C 0.271 176.879 176.600 0.014 0.000 1.047 81 K CA 0.783 57.081 56.287 0.018 0.000 0.935 81 K CB -0.150 32.362 32.500 0.021 0.000 0.728 81 K HN 0.284 nan 8.250 nan 0.000 0.452 82 L N 1.063 122.294 121.223 0.014 0.000 2.342 82 L HA 0.334 4.674 4.340 0.000 0.000 0.271 82 L C -0.633 176.241 176.870 0.007 0.000 1.008 82 L CA -0.938 53.908 54.840 0.011 0.000 0.818 82 L CB 1.877 43.944 42.059 0.012 0.000 1.296 82 L HN -0.008 nan 8.230 nan 0.000 0.427 83 K N 1.317 121.721 120.400 0.007 0.000 2.508 83 K HA 0.812 5.132 4.320 0.000 0.000 0.260 83 K C -1.027 175.579 176.600 0.009 0.000 0.949 83 K CA -0.957 55.333 56.287 0.005 0.000 0.834 83 K CB 1.806 34.309 32.500 0.004 0.000 1.365 83 K HN 0.476 nan 8.250 nan 0.000 0.437 84 A N 0.708 123.534 122.820 0.009 0.000 2.567 84 A HA 0.388 4.709 4.320 0.000 0.000 0.240 84 A C 1.297 178.891 177.584 0.017 0.000 1.053 84 A CA 1.256 53.303 52.037 0.016 0.000 0.755 84 A CB -1.247 17.762 19.000 0.014 0.000 0.978 84 A HN 1.478 nan 8.150 nan 0.000 0.507 85 G N 2.033 110.846 108.800 0.022 0.000 2.213 85 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 85 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 85 G C -0.107 174.802 174.900 0.014 0.000 0.992 85 G CA 0.181 45.292 45.100 0.018 0.000 0.632 85 G HN 0.812 nan 8.290 nan 0.000 0.511 86 D N 1.794 122.202 120.400 0.014 0.000 2.389 86 D HA 0.464 5.104 4.640 0.000 0.000 0.247 86 D C 0.652 176.957 176.300 0.009 0.000 1.128 86 D CA 0.606 54.612 54.000 0.010 0.000 0.884 86 D CB 1.029 41.835 40.800 0.010 0.000 1.194 86 D HN 0.105 nan 8.370 nan 0.000 0.441 87 T N 1.333 115.890 114.554 0.006 0.000 2.851 87 T HA 0.445 4.795 4.350 0.000 0.000 0.298 87 T C 0.394 175.094 174.700 0.001 0.000 0.977 87 T CA -0.489 61.613 62.100 0.003 0.000 1.126 87 T CB 0.591 69.461 68.868 0.004 0.000 0.916 87 T HN 0.271 nan 8.240 nan 0.000 0.529 88 V N 0.999 120.911 119.914 -0.002 0.000 3.202 88 V HA 0.768 4.889 4.120 0.000 0.000 0.306 88 V C -1.355 174.734 176.094 -0.009 0.000 1.283 88 V CA -1.245 61.053 62.300 -0.004 0.000 1.065 88 V CB 2.129 33.953 31.823 0.001 0.000 1.079 88 V HN 0.789 nan 8.190 nan 0.000 0.448 89 I N 1.388 121.952 120.570 -0.010 0.000 2.512 89 I HA 0.502 4.672 4.170 0.000 0.000 0.287 89 I C -2.808 173.302 176.117 -0.012 0.000 1.069 89 I CA -1.914 59.378 61.300 -0.013 0.000 1.056 89 I CB 2.759 40.749 38.000 -0.016 0.000 1.229 89 I HN 0.497 nan 8.210 nan 0.000 0.429 90 P HA 0.256 nan 4.420 nan 0.000 0.269 90 P C -1.138 176.142 177.300 -0.033 0.000 1.209 90 P CA -0.038 63.058 63.100 -0.006 0.000 0.776 90 P CB 0.552 32.264 31.700 0.019 0.000 0.876 91 L N 3.186 124.366 121.223 -0.071 0.000 2.349 91 L HA 0.373 4.713 4.340 0.000 0.000 0.278 91 L C 1.080 177.842 176.870 -0.181 0.000 0.996 91 L CA -0.733 53.994 54.840 -0.190 0.000 0.825 91 L CB 1.335 43.264 42.059 -0.216 0.000 1.243 91 L HN 0.489 nan 8.230 nan 0.000 0.412 92 Y N 1.935 122.078 120.300 -0.263 0.000 2.457 92 Y HA 0.238 4.788 4.550 0.000 0.000 0.292 92 Y C 0.661 176.408 175.900 -0.256 0.000 1.125 92 Y CA -0.046 57.907 58.100 -0.244 0.000 1.254 92 Y CB 0.104 38.418 38.460 -0.244 0.000 1.012 92 Y HN 0.211 nan 8.280 nan 0.000 0.555 93 I N 5.149 125.300 120.570 -0.699 0.000 2.328 93 I HA 0.303 4.473 4.170 0.000 0.000 0.287 93 I C -2.380 173.552 176.117 -0.309 0.000 1.012 93 I CA -3.147 57.868 61.300 -0.474 0.000 1.195 93 I CB 0.833 38.480 38.000 -0.589 0.000 1.350 93 I HN 0.051 nan 8.210 nan 0.000 0.464 94 P HA 0.218 nan 4.420 nan 0.000 0.293 94 P C -0.950 176.308 177.300 -0.070 0.000 1.304 94 P CA -0.501 62.530 63.100 -0.115 0.000 0.767 94 P CB 1.490 33.135 31.700 -0.092 0.000 1.247 95 Q N -0.390 119.387 119.800 -0.040 0.000 3.345 95 Q HA 0.212 4.552 4.340 0.000 0.000 0.204 95 Q C 0.700 176.696 176.000 -0.007 0.000 0.847 95 Q CA -0.424 55.375 55.803 -0.007 0.000 0.780 95 Q CB -0.006 28.742 28.738 0.016 0.000 1.426 95 Q HN 0.602 nan 8.270 nan 0.000 0.460 96 C N 0.349 119.642 119.300 -0.011 0.000 2.435 96 C HA 0.346 4.806 4.460 0.000 0.000 0.279 96 C C 1.703 176.690 174.990 -0.006 0.000 1.321 96 C CA 1.101 60.108 59.018 -0.018 0.000 1.752 96 C CB -0.951 26.774 27.740 -0.024 0.000 1.959 96 C HN 1.073 nan 8.230 nan 0.000 0.500 97 G N 1.208 110.016 108.800 0.012 0.000 2.195 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 97 G C 0.639 175.548 174.900 0.015 0.000 0.984 97 G CA 0.678 45.788 45.100 0.017 0.000 0.633 97 G HN 0.821 nan 8.290 nan 0.000 0.525 98 E N -0.632 119.575 120.200 0.012 0.000 2.541 98 E HA 0.280 4.630 4.350 0.000 0.000 0.219 98 E C 1.679 178.293 176.600 0.023 0.000 0.922 98 E CA 0.162 56.568 56.400 0.010 0.000 1.095 98 E CB -0.093 29.605 29.700 -0.004 0.000 1.112 98 E HN 0.936 nan 8.360 nan 0.000 0.516 99 C N 1.001 120.327 119.300 0.044 0.000 2.633 99 C HA 0.300 4.760 4.460 0.000 0.000 0.345 99 C C 1.899 176.940 174.990 0.085 0.000 1.384 99 C CA -0.355 58.710 59.018 0.079 0.000 2.418 99 C CB 1.397 29.212 27.740 0.124 0.000 2.425 99 C HN 0.381 nan 8.230 nan 0.000 0.705 100 K N -0.143 120.309 120.400 0.087 0.000 2.074 100 K HA -0.144 4.176 4.320 0.000 0.000 0.209 100 K C 1.632 178.168 176.600 -0.107 0.000 1.048 100 K CA 2.193 58.452 56.287 -0.046 0.000 0.926 100 K CB -0.311 32.107 32.500 -0.137 0.000 0.713 100 K HN 0.788 nan 8.250 nan 0.000 0.444 101 F N 0.585 120.531 119.950 -0.007 0.000 2.128 101 F HA -0.153 4.374 4.527 0.000 0.000 0.295 101 F C 2.643 178.442 175.800 -0.001 0.000 1.100 101 F CA 0.704 58.701 58.000 -0.004 0.000 1.260 101 F CB -0.833 38.164 39.000 -0.005 0.000 1.009 101 F HN 0.102 nan 8.300 nan 0.000 0.476 102 C N 0.337 119.752 119.300 0.192 0.000 2.411 102 C HA -0.151 4.309 4.460 0.000 0.000 0.279 102 C C 2.729 177.756 174.990 0.061 0.000 1.288 102 C CA 0.774 59.855 59.018 0.105 0.000 1.764 102 C CB -1.373 26.411 27.740 0.074 0.000 1.974 102 C HN 0.415 nan 8.230 nan 0.000 0.498 103 L N 0.554 121.800 121.223 0.039 0.000 2.492 103 L HA 0.053 4.393 4.340 0.000 0.000 0.223 103 L C 0.910 177.776 176.870 -0.007 0.000 1.132 103 L CA 0.409 55.255 54.840 0.010 0.000 0.850 103 L CB -0.471 41.586 42.059 -0.004 0.000 0.966 103 L HN 0.393 nan 8.230 nan 0.000 0.454 104 N N 0.407 119.098 118.700 -0.014 0.000 2.422 104 N HA 0.153 4.893 4.740 0.000 0.000 0.266 104 N C -1.957 173.552 175.510 -0.001 0.000 1.007 104 N CA -1.757 51.274 53.050 -0.032 0.000 0.941 104 N CB 1.953 40.388 38.487 -0.087 0.000 1.115 104 N HN -0.210 nan 8.380 nan 0.000 0.492 105 P HA -0.062 nan 4.420 nan 0.000 0.221 105 P C 0.296 177.596 177.300 -0.000 0.000 1.145 105 P CA 1.334 64.436 63.100 0.003 0.000 0.795 105 P CB 0.337 32.035 31.700 -0.004 0.000 0.775 106 K N -1.555 118.841 120.400 -0.006 0.000 2.487 106 K HA 0.116 4.437 4.320 0.000 0.000 0.192 106 K C 0.753 177.361 176.600 0.014 0.000 1.027 106 K CA 0.398 56.681 56.287 -0.006 0.000 1.054 106 K CB 0.090 32.583 32.500 -0.013 0.000 0.824 106 K HN 0.121 nan 8.250 nan 0.000 0.510 107 T N 0.071 114.651 114.554 0.043 0.000 2.792 107 T HA 0.190 4.540 4.350 0.000 0.000 0.303 107 T C -1.128 173.636 174.700 0.108 0.000 1.310 107 T CA -0.870 61.285 62.100 0.091 0.000 1.007 107 T CB 1.144 70.122 68.868 0.183 0.000 1.335 107 T HN 0.201 nan 8.240 nan 0.000 0.504 108 N N 2.050 120.819 118.700 0.115 0.000 2.184 108 N HA 0.138 4.878 4.740 0.000 0.000 0.234 108 N C -0.152 175.404 175.510 0.075 0.000 1.282 108 N CA -0.256 52.859 53.050 0.109 0.000 0.877 108 N CB -0.125 38.436 38.487 0.122 0.000 1.184 108 N HN 0.508 nan 8.380 nan 0.000 0.510 109 L N 1.768 123.031 121.223 0.067 0.000 2.437 109 L HA 0.221 4.562 4.340 0.000 0.000 0.243 109 L C 0.604 177.317 176.870 -0.261 0.000 1.346 109 L CA -0.617 54.162 54.840 -0.100 0.000 1.233 109 L CB -0.442 41.522 42.059 -0.159 0.000 1.436 109 L HN 0.186 nan 8.230 nan 0.000 0.416 110 C N 2.045 121.278 119.300 -0.113 0.000 2.538 110 C HA -0.019 4.441 4.460 0.000 0.000 0.408 110 C C 1.643 176.505 174.990 -0.214 0.000 1.421 110 C CA -0.105 58.855 59.018 -0.097 0.000 1.642 110 C CB 0.212 27.926 27.740 -0.043 0.000 2.553 110 C HN 0.701 nan 8.230 nan 0.000 0.604 111 Q N 3.118 122.794 119.800 -0.207 0.000 2.217 111 Q HA 0.027 4.368 4.340 0.000 0.000 0.217 111 Q C 1.755 177.701 176.000 -0.090 0.000 0.844 111 Q CA -0.019 55.660 55.803 -0.206 0.000 0.957 111 Q CB -0.133 28.442 28.738 -0.272 0.000 1.127 111 Q HN 0.871 nan 8.270 nan 0.000 0.503 112 K N 2.336 122.705 120.400 -0.052 0.000 2.173 112 K HA -0.150 4.171 4.320 0.000 0.000 0.207 112 K C 1.608 178.178 176.600 -0.050 0.000 1.046 112 K CA 1.535 57.799 56.287 -0.038 0.000 0.929 112 K CB -0.077 32.401 32.500 -0.036 0.000 0.720 112 K HN 0.427 nan 8.250 nan 0.000 0.453 113 I N -4.300 116.231 120.570 -0.065 0.000 4.160 113 I HA 0.265 4.435 4.170 0.000 0.000 0.325 113 I C 1.458 177.534 176.117 -0.070 0.000 1.455 113 I CA -0.626 60.635 61.300 -0.064 0.000 1.142 113 I CB 0.211 38.170 38.000 -0.069 0.000 1.262 113 I HN -0.072 nan 8.210 nan 0.000 0.483 114 R N 1.935 122.387 120.500 -0.080 0.000 2.097 114 R HA -0.131 4.210 4.340 0.000 0.000 0.236 114 R C 1.901 178.164 176.300 -0.062 0.000 1.135 114 R CA 2.711 58.762 56.100 -0.083 0.000 0.934 114 R CB -0.315 29.921 30.300 -0.107 0.000 0.846 114 R HN 0.371 nan 8.270 nan 0.000 0.431 115 V N 0.122 120.006 119.914 -0.050 0.000 2.231 115 V HA -0.322 3.798 4.120 0.000 0.000 0.250 115 V C 2.476 178.552 176.094 -0.029 0.000 1.058 115 V CA 2.527 64.807 62.300 -0.034 0.000 1.022 115 V CB -0.978 30.830 31.823 -0.025 0.000 0.640 115 V HN 0.579 nan 8.190 nan 0.000 0.445 116 T N -1.426 113.109 114.554 -0.033 0.000 2.833 116 T HA -0.274 4.076 4.350 0.000 0.000 0.269 116 T C 1.926 176.605 174.700 -0.034 0.000 1.054 116 T CA 2.108 64.190 62.100 -0.030 0.000 1.135 116 T CB -0.144 68.701 68.868 -0.038 0.000 0.869 116 T HN 0.621 nan 8.240 nan 0.000 0.466 117 Q N -0.540 119.231 119.800 -0.048 0.000 2.172 117 Q HA 0.048 4.389 4.340 0.000 0.000 0.200 117 Q C 2.386 178.364 176.000 -0.038 0.000 0.964 117 Q CA 1.434 57.205 55.803 -0.053 0.000 0.855 117 Q CB -0.566 28.128 28.738 -0.072 0.000 0.918 117 Q HN 0.596 nan 8.270 nan 0.000 0.444 118 G N 0.594 109.372 108.800 -0.036 0.000 2.443 118 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 118 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 118 G C 1.073 175.970 174.900 -0.004 0.000 1.131 118 G CA 0.443 45.527 45.100 -0.026 0.000 0.775 118 G HN 0.264 nan 8.290 nan 0.000 0.547 119 K N -0.004 120.398 120.400 0.002 0.000 2.404 119 K HA 0.274 4.594 4.320 0.000 0.000 0.194 119 K C 1.323 177.946 176.600 0.039 0.000 1.023 119 K CA 0.292 56.589 56.287 0.017 0.000 1.094 119 K CB 0.424 32.933 32.500 0.015 0.000 0.841 119 K HN 0.243 nan 8.250 nan 0.000 0.523 120 G N 1.996 110.827 108.800 0.051 0.000 2.246 120 G HA2 -0.257 3.704 3.960 0.000 0.000 0.273 120 G HA3 -0.257 3.704 3.960 0.000 0.000 0.273 120 G C -0.240 174.767 174.900 0.178 0.000 1.055 120 G CA 0.123 45.296 45.100 0.121 0.000 0.851 120 G HN 0.178 nan 8.290 nan 0.000 0.500 121 L N -0.951 120.317 121.223 0.076 0.000 2.350 121 L HA 0.679 5.019 4.340 0.000 0.000 0.260 121 L C 0.704 177.502 176.870 -0.119 0.000 1.015 121 L CA -1.630 53.236 54.840 0.043 0.000 0.821 121 L CB 1.452 43.533 42.059 0.036 0.000 1.370 121 L HN -0.016 nan 8.230 nan 0.000 0.416 122 M N 1.026 120.515 119.600 -0.185 0.000 2.157 122 M HA 0.200 4.680 4.480 0.000 0.000 0.304 122 M C -1.475 174.762 176.300 -0.106 0.000 1.171 122 M CA -2.080 53.090 55.300 -0.217 0.000 1.157 122 M CB -0.131 32.347 32.600 -0.203 0.000 1.403 122 M HN 0.227 nan 8.290 nan 0.000 0.473 123 P HA -0.193 nan 4.420 nan 0.000 0.217 123 P C 0.570 177.850 177.300 -0.034 0.000 1.148 123 P CA 1.461 64.528 63.100 -0.054 0.000 0.834 123 P CB -0.085 31.588 31.700 -0.045 0.000 0.783 124 D N -1.214 119.168 120.400 -0.030 0.000 2.378 124 D HA -0.007 4.633 4.640 0.000 0.000 0.227 124 D C 1.217 177.510 176.300 -0.011 0.000 1.012 124 D CA 0.836 54.827 54.000 -0.015 0.000 0.905 124 D CB -1.171 39.623 40.800 -0.011 0.000 0.895 124 D HN 0.222 nan 8.370 nan 0.000 0.532 125 G N 0.177 108.968 108.800 -0.016 0.000 2.160 125 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 125 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 125 G C 0.240 175.147 174.900 0.010 0.000 1.022 125 G CA 0.617 45.715 45.100 -0.004 0.000 0.741 125 G HN 0.919 nan 8.290 nan 0.000 0.508 126 T N -3.165 111.395 114.554 0.010 0.000 2.900 126 T HA 0.751 5.101 4.350 0.000 0.000 0.303 126 T C -0.192 174.548 174.700 0.066 0.000 1.142 126 T CA 0.306 62.427 62.100 0.034 0.000 1.007 126 T CB 2.064 70.946 68.868 0.022 0.000 1.156 126 T HN 1.163 nan 8.240 nan 0.000 0.490 127 S N -0.099 115.670 115.700 0.115 0.000 2.610 127 S HA 0.494 4.964 4.470 0.000 0.000 0.273 127 S C 0.723 175.387 174.600 0.106 0.000 1.274 127 S CA -0.625 57.701 58.200 0.210 0.000 1.023 127 S CB 1.083 64.388 63.200 0.174 0.000 0.962 127 S HN 0.734 nan 8.310 nan 0.000 0.523 128 R N 1.419 121.960 120.500 0.067 0.000 2.362 128 R HA 0.409 4.749 4.340 0.000 0.000 0.227 128 R C -1.122 174.998 176.300 -0.300 0.000 0.905 128 R CA 0.073 56.075 56.100 -0.164 0.000 1.067 128 R CB -0.173 29.995 30.300 -0.219 0.000 1.078 128 R HN 0.530 nan 8.270 nan 0.000 0.516 129 F N -0.338 119.568 119.950 -0.073 0.000 2.450 129 F HA 0.496 5.023 4.527 0.000 0.000 0.332 129 F C 0.508 176.281 175.800 -0.044 0.000 1.093 129 F CA -0.754 57.191 58.000 -0.092 0.000 1.003 129 F CB 1.889 40.770 39.000 -0.199 0.000 1.151 129 F HN -0.168 nan 8.300 nan 0.000 0.474 130 T N -0.934 113.740 114.554 0.200 0.000 2.916 130 T HA 0.626 4.976 4.350 0.000 0.000 0.305 130 T C -1.465 173.305 174.700 0.117 0.000 1.119 130 T CA -0.876 61.301 62.100 0.129 0.000 1.008 130 T CB 1.350 70.280 68.868 0.103 0.000 1.129 130 T HN 0.858 nan 8.240 nan 0.000 0.480 131 C N 3.029 122.407 119.300 0.130 0.000 2.752 131 C HA 0.622 5.082 4.460 0.000 0.000 0.360 131 C C -0.120 175.028 174.990 0.264 0.000 1.081 131 C CA -0.511 58.612 59.018 0.176 0.000 1.272 131 C CB -0.078 27.733 27.740 0.118 0.000 1.754 131 C HN 1.183 nan 8.230 nan 0.000 0.483 132 K N 4.144 124.666 120.400 0.204 0.000 3.156 132 K HA -0.221 4.099 4.320 0.000 0.000 0.266 132 K C 1.138 177.814 176.600 0.126 0.000 0.966 132 K CA 1.158 57.537 56.287 0.154 0.000 0.719 132 K CB -1.483 31.109 32.500 0.153 0.000 1.333 132 K HN 1.870 nan 8.250 nan 0.000 0.468 133 G N -0.467 108.400 108.800 0.112 0.000 2.245 133 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 133 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 133 G C 0.068 175.031 174.900 0.105 0.000 0.985 133 G CA 1.050 46.204 45.100 0.090 0.000 0.625 133 G HN 0.402 nan 8.290 nan 0.000 0.536 134 K N 0.700 121.192 120.400 0.153 0.000 2.098 134 K HA 0.577 4.898 4.320 0.000 0.000 0.258 134 K C -0.090 176.597 176.600 0.145 0.000 0.973 134 K CA -0.329 56.058 56.287 0.166 0.000 0.898 134 K CB 1.138 33.793 32.500 0.258 0.000 1.057 134 K HN 0.055 nan 8.250 nan 0.000 0.447 135 T N 2.670 117.296 114.554 0.119 0.000 2.780 135 T HA 0.277 4.627 4.350 0.000 0.000 0.294 135 T C 0.064 174.810 174.700 0.077 0.000 0.949 135 T CA -0.471 61.687 62.100 0.097 0.000 1.074 135 T CB 0.223 69.142 68.868 0.085 0.000 0.910 135 T HN 0.228 nan 8.240 nan 0.000 0.501 136 I N 4.025 124.626 120.570 0.053 0.000 2.359 136 I HA 0.356 4.526 4.170 0.000 0.000 0.294 136 I C 0.387 176.512 176.117 0.014 0.000 0.987 136 I CA -0.882 60.393 61.300 -0.040 0.000 1.225 136 I CB 1.094 38.988 38.000 -0.177 0.000 1.366 136 I HN 0.478 nan 8.210 nan 0.000 0.466 137 L N 5.211 126.419 121.223 -0.026 0.000 2.418 137 L HA 0.286 4.626 4.340 0.000 0.000 0.265 137 L C 0.848 177.749 176.870 0.052 0.000 1.143 137 L CA -0.539 54.322 54.840 0.036 0.000 0.809 137 L CB 0.391 42.455 42.059 0.008 0.000 1.124 137 L HN 0.473 nan 8.230 nan 0.000 0.456 138 H N 0.633 119.823 119.070 0.200 0.000 2.597 138 H HA 0.182 4.738 4.556 0.000 0.000 0.370 138 H C -1.276 174.155 175.328 0.171 0.000 1.281 138 H CA 0.081 56.282 56.048 0.255 0.000 1.422 138 H CB 1.532 31.407 29.762 0.188 0.000 1.524 138 H HN 0.396 nan 8.280 nan 0.000 0.607 139 Y N 0.576 120.946 120.300 0.117 0.000 2.386 139 Y HA 0.155 4.705 4.550 0.000 0.000 0.334 139 Y C 0.228 176.113 175.900 -0.024 0.000 1.002 139 Y CA -0.945 57.140 58.100 -0.024 0.000 1.068 139 Y CB 0.675 39.063 38.460 -0.120 0.000 1.203 139 Y HN 0.792 nan 8.280 nan 0.000 0.443 140 M N 4.912 124.215 119.600 -0.495 0.000 2.703 140 M HA -0.304 4.176 4.480 0.000 0.000 0.186 140 M C 1.162 177.361 176.300 -0.168 0.000 0.582 140 M CA 1.602 56.616 55.300 -0.476 0.000 0.578 140 M CB -1.613 30.484 32.600 -0.839 0.000 2.115 140 M HN 1.311 nan 8.290 nan 0.000 0.611 141 G N -0.888 107.868 108.800 -0.073 0.000 2.175 141 G HA2 -0.395 3.565 3.960 0.000 0.000 0.265 141 G HA3 -0.395 3.565 3.960 0.000 0.000 0.265 141 G C 0.530 175.439 174.900 0.016 0.000 0.979 141 G CA 1.784 46.861 45.100 -0.038 0.000 0.663 141 G HN 0.832 nan 8.290 nan 0.000 0.533 142 T N -4.490 110.098 114.554 0.056 0.000 3.125 142 T HA 0.440 4.790 4.350 0.000 0.000 0.252 142 T C 1.235 176.035 174.700 0.168 0.000 0.981 142 T CA 1.154 63.310 62.100 0.093 0.000 1.069 142 T CB 0.128 69.034 68.868 0.063 0.000 1.091 142 T HN 1.312 nan 8.240 nan 0.000 0.460 143 S N 2.148 117.942 115.700 0.157 0.000 3.484 143 S HA -0.154 4.316 4.470 0.000 0.000 0.384 143 S C 1.031 175.679 174.600 0.080 0.000 0.932 143 S CA 0.747 59.026 58.200 0.131 0.000 1.293 143 S CB -2.003 61.369 63.200 0.287 0.000 0.919 143 S HN 1.041 nan 8.310 nan 0.000 0.540 144 T N -2.462 112.081 114.554 -0.018 0.000 3.160 144 T HA 0.111 4.461 4.350 0.000 0.000 0.257 144 T C 0.658 175.484 174.700 0.210 0.000 1.147 144 T CA 0.288 62.416 62.100 0.048 0.000 1.064 144 T CB -0.312 68.573 68.868 0.028 0.000 0.949 144 T HN 0.383 nan 8.240 nan 0.000 0.526 145 F N 2.547 122.555 119.950 0.096 0.000 2.843 145 F HA 0.583 5.110 4.527 0.000 0.000 0.290 145 F C 0.969 176.872 175.800 0.172 0.000 1.221 145 F CA -1.552 56.547 58.000 0.164 0.000 1.413 145 F CB -1.224 37.876 39.000 0.166 0.000 1.019 145 F HN 0.198 nan 8.300 nan 0.000 0.512 146 S N -0.885 114.925 115.700 0.185 0.000 2.569 146 S HA 0.352 4.822 4.470 0.000 0.000 0.280 146 S C 0.960 175.500 174.600 -0.100 0.000 1.111 146 S CA -0.531 57.719 58.200 0.084 0.000 0.887 146 S CB 1.377 64.620 63.200 0.072 0.000 1.095 146 S HN 0.309 nan 8.310 nan 0.000 0.476 147 E N 0.861 120.978 120.200 -0.139 0.000 2.204 147 E HA -0.027 4.323 4.350 0.000 0.000 0.194 147 E C -0.729 175.545 176.600 -0.543 0.000 0.989 147 E CA 1.141 57.331 56.400 -0.350 0.000 0.824 147 E CB 0.104 29.680 29.700 -0.206 0.000 0.756 147 E HN 0.579 nan 8.360 nan 0.000 0.477 148 Y N -1.053 119.284 120.300 0.062 0.000 2.433 148 Y HA 0.335 4.885 4.550 0.000 0.000 0.337 148 Y C -0.015 176.015 175.900 0.217 0.000 1.026 148 Y CA -0.736 57.425 58.100 0.102 0.000 1.037 148 Y CB 2.430 40.942 38.460 0.086 0.000 1.245 148 Y HN -0.297 nan 8.280 nan 0.000 0.443 149 T N 1.648 116.397 114.554 0.325 0.000 2.883 149 T HA 0.827 5.177 4.350 0.000 0.000 0.296 149 T C -1.886 172.920 174.700 0.176 0.000 1.117 149 T CA -0.560 61.755 62.100 0.358 0.000 1.006 149 T CB 1.276 70.364 68.868 0.367 0.000 1.191 149 T HN 0.344 nan 8.240 nan 0.000 0.508 150 V N 3.237 123.206 119.914 0.092 0.000 2.588 150 V HA 0.779 4.899 4.120 0.000 0.000 0.304 150 V C -0.104 175.993 176.094 0.006 0.000 1.042 150 V CA -0.636 61.673 62.300 0.016 0.000 0.877 150 V CB 1.382 33.163 31.823 -0.070 0.000 0.996 150 V HN 0.911 nan 8.190 nan 0.000 0.425 151 V N 1.560 121.464 119.914 -0.017 0.000 3.040 151 V HA 1.006 5.127 4.120 0.000 0.000 0.312 151 V C 0.212 176.271 176.094 -0.058 0.000 1.115 151 V CA -0.993 61.279 62.300 -0.046 0.000 0.998 151 V CB 1.818 33.638 31.823 -0.006 0.000 1.042 151 V HN 1.190 nan 8.190 nan 0.000 0.433 152 A N 2.005 124.781 122.820 -0.074 0.000 2.511 152 A HA 0.334 4.654 4.320 0.000 0.000 0.242 152 A C 1.160 178.731 177.584 -0.021 0.000 1.069 152 A CA 0.490 52.497 52.037 -0.050 0.000 0.763 152 A CB -0.079 18.884 19.000 -0.063 0.000 1.001 152 A HN 1.293 nan 8.150 nan 0.000 0.498 153 D N 1.951 122.358 120.400 0.012 0.000 2.265 153 D HA -0.241 4.400 4.640 0.000 0.000 0.208 153 D C 1.147 177.451 176.300 0.008 0.000 0.977 153 D CA 1.713 55.729 54.000 0.027 0.000 0.871 153 D CB -0.569 40.281 40.800 0.083 0.000 0.925 153 D HN 0.720 nan 8.370 nan 0.000 0.485 154 I N -2.916 117.647 120.570 -0.012 0.000 3.735 154 I HA 0.170 4.340 4.170 0.000 0.000 0.310 154 I C 0.464 176.558 176.117 -0.037 0.000 1.270 154 I CA -0.086 61.198 61.300 -0.026 0.000 1.207 154 I CB -0.021 37.955 38.000 -0.040 0.000 1.013 154 I HN -0.225 nan 8.210 nan 0.000 0.452 155 S N 0.811 116.488 115.700 -0.038 0.000 2.588 155 S HA 0.397 4.867 4.470 0.000 0.000 0.245 155 S C 0.159 174.735 174.600 -0.040 0.000 1.021 155 S CA -0.365 57.803 58.200 -0.053 0.000 1.006 155 S CB 0.383 63.550 63.200 -0.055 0.000 0.830 155 S HN 0.212 nan 8.310 nan 0.000 0.468 156 V N 1.355 121.254 119.914 -0.025 0.000 2.735 156 V HA 0.854 4.974 4.120 0.000 0.000 0.310 156 V C -0.461 175.626 176.094 -0.011 0.000 1.061 156 V CA -1.020 61.271 62.300 -0.015 0.000 0.913 156 V CB 1.788 33.610 31.823 -0.003 0.000 1.005 156 V HN 0.281 nan 8.190 nan 0.000 0.428 157 A N 3.182 125.996 122.820 -0.010 0.000 2.319 157 A HA 0.669 4.989 4.320 0.000 0.000 0.310 157 A C -0.456 177.126 177.584 -0.004 0.000 1.152 157 A CA -0.677 51.356 52.037 -0.006 0.000 0.783 157 A CB 0.950 19.946 19.000 -0.007 0.000 1.184 157 A HN 0.788 nan 8.150 nan 0.000 0.474 158 K N 3.559 123.959 120.400 -0.001 0.000 2.258 158 K HA 0.554 4.874 4.320 0.000 0.000 0.284 158 K C -0.305 176.294 176.600 -0.002 0.000 1.051 158 K CA -0.237 56.050 56.287 0.000 0.000 0.923 158 K CB 0.288 32.791 32.500 0.004 0.000 1.046 158 K HN 0.758 nan 8.250 nan 0.000 0.474 159 I N -0.721 119.848 120.570 -0.002 0.000 3.264 159 I HA 0.404 4.575 4.170 0.000 0.000 0.309 159 I C -0.289 175.831 176.117 0.005 0.000 1.099 159 I CA -1.178 60.120 61.300 -0.002 0.000 0.989 159 I CB 1.369 39.365 38.000 -0.006 0.000 1.250 159 I HN 0.457 nan 8.210 nan 0.000 0.478 160 D N 2.702 123.108 120.400 0.010 0.000 2.520 160 D HA 0.075 4.715 4.640 0.000 0.000 0.243 160 D C -1.776 174.534 176.300 0.016 0.000 1.160 160 D CA -1.215 52.793 54.000 0.013 0.000 0.877 160 D CB 1.367 42.180 40.800 0.021 0.000 1.150 160 D HN 0.315 nan 8.370 nan 0.000 0.494 161 P HA -0.021 nan 4.420 nan 0.000 0.228 161 P C 1.118 178.426 177.300 0.014 0.000 1.151 161 P CA 0.669 63.775 63.100 0.010 0.000 0.770 161 P CB 0.233 31.938 31.700 0.007 0.000 0.786 162 L N -2.057 119.176 121.223 0.017 0.000 2.567 162 L HA 0.202 4.542 4.340 0.000 0.000 0.225 162 L C 1.004 177.898 176.870 0.040 0.000 1.119 162 L CA -0.441 54.410 54.840 0.019 0.000 0.871 162 L CB -0.351 41.713 42.059 0.008 0.000 1.036 162 L HN -0.147 nan 8.230 nan 0.000 0.459 163 A N 2.030 124.884 122.820 0.057 0.000 2.491 163 A HA 0.288 4.608 4.320 0.000 0.000 0.261 163 A C -2.086 175.549 177.584 0.085 0.000 1.101 163 A CA -1.003 51.100 52.037 0.110 0.000 0.772 163 A CB -0.562 18.501 19.000 0.104 0.000 1.043 163 A HN -0.034 nan 8.150 nan 0.000 0.501 164 P HA 0.053 nan 4.420 nan 0.000 0.265 164 P C 0.698 178.011 177.300 0.021 0.000 1.222 164 P CA 0.062 63.203 63.100 0.068 0.000 0.767 164 P CB 0.567 32.328 31.700 0.101 0.000 0.801 165 L N 2.480 123.704 121.223 0.001 0.000 2.201 165 L HA -0.140 4.200 4.340 0.000 0.000 0.212 165 L C 1.768 178.617 176.870 -0.034 0.000 1.105 165 L CA 1.463 56.288 54.840 -0.023 0.000 0.775 165 L CB -0.782 41.263 42.059 -0.024 0.000 0.913 165 L HN 0.372 nan 8.230 nan 0.000 0.440 166 D N -0.909 119.479 120.400 -0.021 0.000 2.352 166 D HA -0.093 4.547 4.640 0.000 0.000 0.232 166 D C 1.526 177.809 176.300 -0.027 0.000 1.055 166 D CA 0.563 54.552 54.000 -0.020 0.000 0.891 166 D CB 0.334 41.130 40.800 -0.006 0.000 0.897 166 D HN 0.146 nan 8.370 nan 0.000 0.529 167 K N -0.375 119.992 120.400 -0.054 0.000 2.378 167 K HA 0.226 4.546 4.320 0.000 0.000 0.222 167 K C 1.744 178.222 176.600 -0.203 0.000 1.178 167 K CA 0.035 56.259 56.287 -0.105 0.000 0.827 167 K CB -0.616 31.826 32.500 -0.096 0.000 1.412 167 K HN -0.104 nan 8.250 nan 0.000 0.443 168 V N 2.420 122.183 119.914 -0.253 0.000 2.794 168 V HA -0.310 3.810 4.120 0.000 0.000 0.260 168 V C 2.066 178.059 176.094 -0.167 0.000 1.103 168 V CA 2.064 64.200 62.300 -0.273 0.000 1.125 168 V CB -0.975 30.737 31.823 -0.185 0.000 0.702 168 V HN 0.596 nan 8.190 nan 0.000 0.494 169 C N -1.475 117.757 119.300 -0.115 0.000 2.419 169 C HA -0.068 4.392 4.460 0.000 0.000 0.283 169 C C 2.243 177.180 174.990 -0.088 0.000 1.373 169 C CA 0.176 59.147 59.018 -0.078 0.000 1.781 169 C CB -1.650 26.060 27.740 -0.050 0.000 1.886 169 C HN 0.527 nan 8.230 nan 0.000 0.520 170 L N 0.284 121.431 121.223 -0.127 0.000 2.478 170 L HA 0.077 4.417 4.340 0.000 0.000 0.223 170 L C 2.383 179.160 176.870 -0.155 0.000 1.140 170 L CA 0.728 55.482 54.840 -0.145 0.000 0.842 170 L CB -0.394 41.553 42.059 -0.187 0.000 0.953 170 L HN 0.377 nan 8.230 nan 0.000 0.452 171 L N -0.376 120.756 121.223 -0.152 0.000 2.610 171 L HA 0.020 4.360 4.340 0.000 0.000 0.232 171 L C 2.290 179.190 176.870 0.051 0.000 1.149 171 L CA 0.297 55.062 54.840 -0.126 0.000 0.872 171 L CB -0.503 41.453 42.059 -0.173 0.000 0.992 171 L HN 0.236 nan 8.230 nan 0.000 0.447 172 G N -1.673 107.166 108.800 0.065 0.000 2.650 172 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 172 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 172 G C 1.029 176.156 174.900 0.377 0.000 1.136 172 G CA 0.771 45.965 45.100 0.157 0.000 0.789 172 G HN 0.461 nan 8.290 nan 0.000 0.536 173 C N -2.391 117.121 119.300 0.352 0.000 3.337 173 C HA 0.490 4.950 4.460 0.000 0.000 0.136 173 C C 2.890 178.066 174.990 0.309 0.000 2.675 173 C CA 1.448 60.770 59.018 0.506 0.000 0.861 173 C CB -0.314 27.582 27.740 0.260 0.000 1.366 173 C HN 0.341 nan 8.230 nan 0.000 0.677 174 G N 1.636 110.510 108.800 0.123 0.000 2.491 174 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 174 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 174 G C 1.348 176.203 174.900 -0.075 0.000 1.180 174 G CA 1.711 46.835 45.100 0.041 0.000 0.774 174 G HN 0.689 nan 8.290 nan 0.000 0.562 175 I N 0.821 121.235 120.570 -0.260 0.000 2.163 175 I HA -0.166 4.004 4.170 0.000 0.000 0.240 175 I C 3.069 179.103 176.117 -0.138 0.000 1.081 175 I CA 1.318 62.375 61.300 -0.404 0.000 1.353 175 I CB -0.371 37.222 38.000 -0.679 0.000 1.054 175 I HN 0.120 nan 8.210 nan 0.000 0.407 176 S N 0.301 115.913 115.700 -0.146 0.000 2.370 176 S HA -0.182 4.288 4.470 0.000 0.000 0.226 176 S C 2.042 176.680 174.600 0.063 0.000 1.033 176 S CA 2.012 60.114 58.200 -0.164 0.000 1.011 176 S CB -0.511 62.332 63.200 -0.594 0.000 0.852 176 S HN 0.468 nan 8.310 nan 0.000 0.457 177 T N 1.608 116.163 114.554 0.001 0.000 2.708 177 T HA -0.040 4.310 4.350 0.000 0.000 0.266 177 T C 2.105 176.863 174.700 0.095 0.000 1.037 177 T CA 1.385 63.536 62.100 0.086 0.000 1.146 177 T CB -0.898 68.089 68.868 0.199 0.000 0.865 177 T HN 0.551 nan 8.240 nan 0.000 0.435 178 G N 0.017 108.871 108.800 0.090 0.000 2.421 178 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 178 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 178 G C 1.410 176.356 174.900 0.078 0.000 1.171 178 G CA 0.764 45.902 45.100 0.063 0.000 0.775 178 G HN 0.489 nan 8.290 nan 0.000 0.543 179 Y N 2.036 122.352 120.300 0.027 0.000 2.097 179 Y HA -0.066 4.484 4.550 0.000 0.000 0.282 179 Y C 2.797 178.768 175.900 0.118 0.000 1.152 179 Y CA 1.664 59.815 58.100 0.085 0.000 1.136 179 Y CB -0.739 37.803 38.460 0.137 0.000 0.975 179 Y HN 0.113 nan 8.280 nan 0.000 0.498 180 G N -0.356 108.538 108.800 0.157 0.000 2.432 180 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 180 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 180 G C 1.839 176.504 174.900 -0.393 0.000 1.135 180 G CA 0.967 45.828 45.100 -0.399 0.000 0.767 180 G HN 0.643 nan 8.290 nan 0.000 0.550 181 A N 1.061 123.784 122.820 -0.162 0.000 1.908 181 A HA 0.207 4.527 4.320 0.000 0.000 0.218 181 A C 2.765 180.358 177.584 0.014 0.000 1.181 181 A CA 2.398 54.415 52.037 -0.034 0.000 0.627 181 A CB -0.651 18.390 19.000 0.069 0.000 0.818 181 A HN 0.725 nan 8.150 nan 0.000 0.445 182 A N -1.038 121.678 122.820 -0.173 0.000 1.855 182 A HA 0.146 4.467 4.320 0.000 0.000 0.213 182 A C 2.158 179.625 177.584 -0.196 0.000 1.195 182 A CA 1.517 53.444 52.037 -0.183 0.000 0.610 182 A CB -0.724 18.074 19.000 -0.337 0.000 0.837 182 A HN 0.379 nan 8.150 nan 0.000 0.444 183 V N 0.419 120.130 119.914 -0.338 0.000 2.719 183 V HA -0.153 3.967 4.120 0.000 0.000 0.252 183 V C 1.925 177.806 176.094 -0.355 0.000 1.065 183 V CA 2.127 64.213 62.300 -0.358 0.000 1.086 183 V CB -0.895 30.621 31.823 -0.512 0.000 0.700 183 V HN 0.617 nan 8.190 nan 0.000 0.467 184 N N -0.916 117.510 118.700 -0.455 0.000 2.511 184 N HA -0.051 4.689 4.740 0.000 0.000 0.190 184 N C 1.791 177.144 175.510 -0.261 0.000 1.037 184 N CA 1.121 53.904 53.050 -0.445 0.000 0.895 184 N CB 0.100 38.131 38.487 -0.759 0.000 1.149 184 N HN 0.272 nan 8.380 nan 0.000 0.437 185 T N 0.230 114.662 114.554 -0.203 0.000 2.809 185 T HA 0.053 4.403 4.350 0.000 0.000 0.260 185 T C 1.931 176.611 174.700 -0.034 0.000 1.039 185 T CA 1.181 63.230 62.100 -0.086 0.000 1.141 185 T CB -0.194 68.659 68.868 -0.025 0.000 0.869 185 T HN 0.237 nan 8.240 nan 0.000 0.437 186 A N 0.899 123.707 122.820 -0.020 0.000 1.943 186 A HA 0.171 4.491 4.320 0.000 0.000 0.213 186 A C 0.976 178.447 177.584 -0.188 0.000 1.181 186 A CA 0.493 52.489 52.037 -0.068 0.000 0.653 186 A CB -0.211 18.739 19.000 -0.084 0.000 0.833 186 A HN 0.471 nan 8.150 nan 0.000 0.451 187 K N -0.365 119.918 120.400 -0.195 0.000 3.257 187 K HA -0.170 4.150 4.320 0.000 0.000 0.270 187 K C -0.396 176.055 176.600 -0.248 0.000 0.984 187 K CA 0.587 56.767 56.287 -0.179 0.000 0.739 187 K CB -2.043 30.397 32.500 -0.099 0.000 1.351 187 K HN 0.723 nan 8.250 nan 0.000 0.463 188 L N -1.066 119.881 121.223 -0.459 0.000 2.490 188 L HA 0.185 4.525 4.340 0.000 0.000 0.274 188 L C 0.356 177.144 176.870 -0.137 0.000 1.201 188 L CA -0.153 54.339 54.840 -0.579 0.000 0.869 188 L CB 0.477 42.171 42.059 -0.609 0.000 1.123 188 L HN -0.033 nan 8.230 nan 0.000 0.484 189 E N 3.431 123.649 120.200 0.030 0.000 2.349 189 E HA 0.384 4.734 4.350 0.000 0.000 0.265 189 E C -2.295 174.332 176.600 0.044 0.000 1.064 189 E CA -1.732 54.691 56.400 0.039 0.000 0.886 189 E CB 0.094 29.826 29.700 0.053 0.000 1.036 189 E HN 0.530 nan 8.360 nan 0.000 0.413 190 P HA 0.029 nan 4.420 nan 0.000 0.264 190 P C 0.520 177.841 177.300 0.036 0.000 1.183 190 P CA 1.206 64.323 63.100 0.028 0.000 0.763 190 P CB 0.534 32.244 31.700 0.016 0.000 0.807 191 G N 1.711 110.538 108.800 0.045 0.000 2.199 191 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 191 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 191 G C 0.325 175.268 174.900 0.072 0.000 0.982 191 G CA 0.242 45.369 45.100 0.046 0.000 0.632 191 G HN 0.727 nan 8.290 nan 0.000 0.529 192 S N -0.498 115.269 115.700 0.112 0.000 2.585 192 S HA 0.615 5.085 4.470 0.000 0.000 0.273 192 S C 0.292 175.001 174.600 0.181 0.000 1.339 192 S CA -0.272 58.033 58.200 0.175 0.000 1.028 192 S CB 2.482 65.878 63.200 0.327 0.000 0.906 192 S HN 0.951 nan 8.310 nan 0.000 0.528 193 V N 1.862 121.886 119.914 0.182 0.000 2.406 193 V HA 0.319 4.439 4.120 0.000 0.000 0.272 193 V C 0.078 176.300 176.094 0.213 0.000 1.043 193 V CA -0.597 61.798 62.300 0.159 0.000 0.915 193 V CB -0.117 31.779 31.823 0.121 0.000 0.988 193 V HN 1.119 nan 8.190 nan 0.000 0.466 194 C N 3.888 123.316 119.300 0.213 0.000 2.667 194 C HA 0.967 5.427 4.460 0.000 0.000 0.323 194 C C 0.411 175.522 174.990 0.202 0.000 1.214 194 C CA -0.869 58.321 59.018 0.287 0.000 1.721 194 C CB 1.282 29.249 27.740 0.378 0.000 2.275 194 C HN 0.969 nan 8.230 nan 0.000 0.491 195 A N 1.040 124.009 122.820 0.249 0.000 2.414 195 A HA 0.867 5.188 4.320 0.000 0.000 0.306 195 A C -1.336 176.392 177.584 0.240 0.000 1.054 195 A CA -0.351 51.761 52.037 0.123 0.000 0.724 195 A CB 1.120 20.161 19.000 0.067 0.000 1.267 195 A HN 0.797 nan 8.150 nan 0.000 0.418 196 V N 2.125 122.067 119.914 0.048 0.000 2.482 196 V HA 0.405 4.526 4.120 0.000 0.000 0.295 196 V C -1.386 174.708 176.094 -0.001 0.000 1.026 196 V CA -0.254 62.140 62.300 0.156 0.000 0.856 196 V CB 1.005 32.879 31.823 0.086 0.000 1.001 196 V HN 0.706 nan 8.190 nan 0.000 0.424 197 F N 2.985 123.019 119.950 0.140 0.000 2.371 197 F HA 0.734 5.261 4.527 0.000 0.000 0.363 197 F C 0.937 176.802 175.800 0.109 0.000 1.122 197 F CA -0.068 57.999 58.000 0.111 0.000 1.129 197 F CB 1.439 40.499 39.000 0.100 0.000 1.173 197 F HN 0.776 nan 8.300 nan 0.000 0.489 198 G N 3.967 112.897 108.800 0.217 0.000 3.434 198 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 198 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 198 G C -0.875 174.105 174.900 0.133 0.000 1.099 198 G CA -1.122 44.081 45.100 0.172 0.000 0.931 198 G HN 0.673 nan 8.290 nan 0.000 0.520 199 L N 2.809 124.108 121.223 0.126 0.000 3.108 199 L HA 0.461 4.801 4.340 0.000 0.000 0.251 199 L C 1.533 178.456 176.870 0.087 0.000 1.315 199 L CA 0.124 55.026 54.840 0.102 0.000 1.048 199 L CB 0.141 42.287 42.059 0.144 0.000 1.432 199 L HN 0.757 nan 8.230 nan 0.000 0.543 200 G N -0.721 108.139 108.800 0.100 0.000 2.574 200 G HA2 0.360 4.320 3.960 0.000 0.000 0.248 200 G HA3 0.360 4.320 3.960 0.000 0.000 0.248 200 G C 1.038 176.000 174.900 0.104 0.000 1.422 200 G CA 0.237 45.408 45.100 0.118 0.000 1.051 200 G HN 0.242 nan 8.290 nan 0.000 0.560 201 G N -1.062 107.828 108.800 0.150 0.000 2.476 201 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 201 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 201 G C 1.684 176.677 174.900 0.155 0.000 1.164 201 G CA 1.625 46.849 45.100 0.206 0.000 0.768 201 G HN 0.422 nan 8.290 nan 0.000 0.560 202 V N 1.526 121.509 119.914 0.115 0.000 2.295 202 V HA -0.074 4.046 4.120 0.000 0.000 0.246 202 V C 3.163 179.296 176.094 0.065 0.000 1.049 202 V CA 2.082 64.437 62.300 0.092 0.000 1.024 202 V CB -1.205 30.687 31.823 0.115 0.000 0.648 202 V HN 0.448 nan 8.190 nan 0.000 0.447 203 G N -0.254 108.586 108.800 0.066 0.000 2.418 203 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 203 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 203 G C 1.601 176.476 174.900 -0.040 0.000 1.158 203 G CA 0.976 46.098 45.100 0.036 0.000 0.771 203 G HN 0.465 nan 8.290 nan 0.000 0.545 204 L N 0.583 121.746 121.223 -0.100 0.000 2.056 204 L HA -0.012 4.328 4.340 0.000 0.000 0.207 204 L C 3.389 180.102 176.870 -0.262 0.000 1.078 204 L CA 0.949 55.562 54.840 -0.377 0.000 0.749 204 L CB -0.387 41.186 42.059 -0.811 0.000 0.901 204 L HN 0.296 nan 8.230 nan 0.000 0.433 205 A N -0.388 122.459 122.820 0.045 0.000 1.972 205 A HA -0.128 4.193 4.320 0.000 0.000 0.219 205 A C 2.342 179.981 177.584 0.092 0.000 1.169 205 A CA 1.570 53.705 52.037 0.163 0.000 0.635 205 A CB -0.702 18.342 19.000 0.073 0.000 0.810 205 A HN 0.194 nan 8.150 nan 0.000 0.446 206 V N 0.318 120.215 119.914 -0.027 0.000 2.307 206 V HA -0.262 3.858 4.120 0.000 0.000 0.245 206 V C 2.417 178.412 176.094 -0.165 0.000 1.045 206 V CA 1.956 64.144 62.300 -0.187 0.000 1.024 206 V CB -0.650 30.976 31.823 -0.327 0.000 0.651 206 V HN 0.581 nan 8.190 nan 0.000 0.449 207 I N -0.587 119.928 120.570 -0.091 0.000 2.194 207 I HA -0.381 3.789 4.170 0.000 0.000 0.246 207 I C 2.540 178.700 176.117 0.072 0.000 1.093 207 I CA 2.221 63.510 61.300 -0.018 0.000 1.355 207 I CB -0.347 37.662 38.000 0.015 0.000 1.046 207 I HN 0.356 nan 8.210 nan 0.000 0.413 208 M N 0.724 120.410 119.600 0.142 0.000 2.080 208 M HA -0.188 4.292 4.480 0.000 0.000 0.260 208 M C 2.177 178.629 176.300 0.255 0.000 1.068 208 M CA 2.412 57.867 55.300 0.258 0.000 1.109 208 M CB -0.486 32.322 32.600 0.345 0.000 1.342 208 M HN 0.285 nan 8.290 nan 0.000 0.405 209 G N -0.824 108.145 108.800 0.280 0.000 2.408 209 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 209 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 209 G C 1.397 176.335 174.900 0.064 0.000 1.150 209 G CA 0.938 46.189 45.100 0.251 0.000 0.776 209 G HN 0.568 nan 8.290 nan 0.000 0.542 210 C N 0.041 119.339 119.300 -0.004 0.000 2.429 210 C HA 0.056 4.516 4.460 0.000 0.000 0.277 210 C C 2.705 177.724 174.990 0.048 0.000 1.262 210 C CA 1.152 60.168 59.018 -0.004 0.000 1.733 210 C CB -0.550 27.183 27.740 -0.010 0.000 2.010 210 C HN 0.543 nan 8.230 nan 0.000 0.483 211 K N 1.088 121.533 120.400 0.076 0.000 2.097 211 K HA -0.123 4.197 4.320 0.000 0.000 0.205 211 K C 1.925 178.577 176.600 0.086 0.000 1.050 211 K CA 1.750 58.085 56.287 0.081 0.000 0.938 211 K CB -0.079 32.477 32.500 0.094 0.000 0.718 211 K HN 0.495 nan 8.250 nan 0.000 0.442 212 V N -1.886 118.101 119.914 0.122 0.000 2.871 212 V HA 0.077 4.197 4.120 0.000 0.000 0.256 212 V C 1.947 178.093 176.094 0.087 0.000 1.082 212 V CA 1.445 63.821 62.300 0.127 0.000 1.105 212 V CB -0.321 31.636 31.823 0.222 0.000 0.713 212 V HN 0.254 nan 8.190 nan 0.000 0.473 213 A N 0.444 123.300 122.820 0.061 0.000 2.119 213 A HA 0.437 4.757 4.320 0.000 0.000 0.216 213 A C 1.999 179.600 177.584 0.028 0.000 1.152 213 A CA 1.033 53.084 52.037 0.023 0.000 0.708 213 A CB -0.834 18.155 19.000 -0.018 0.000 0.805 213 A HN 1.875 nan 8.150 nan 0.000 0.460 214 G N -1.560 107.265 108.800 0.041 0.000 2.203 214 G HA2 0.185 4.145 3.960 0.000 0.000 0.231 214 G HA3 0.185 4.145 3.960 0.000 0.000 0.231 214 G C 0.243 175.170 174.900 0.045 0.000 1.058 214 G CA 0.158 45.282 45.100 0.039 0.000 0.781 214 G HN 1.499 nan 8.290 nan 0.000 0.496 215 A N 0.219 123.072 122.820 0.055 0.000 2.477 215 A HA 0.687 5.008 4.320 0.000 0.000 0.246 215 A C 1.711 179.333 177.584 0.064 0.000 1.078 215 A CA 1.157 53.239 52.037 0.074 0.000 0.770 215 A CB 0.401 19.453 19.000 0.087 0.000 1.011 215 A HN 1.810 nan 8.150 nan 0.000 0.494 216 S N 2.560 118.300 115.700 0.067 0.000 2.425 216 S HA 0.076 4.546 4.470 0.000 0.000 0.225 216 S C 0.823 175.454 174.600 0.051 0.000 1.024 216 S CA 0.461 58.692 58.200 0.052 0.000 0.951 216 S CB 0.020 63.248 63.200 0.048 0.000 0.796 216 S HN 0.728 nan 8.310 nan 0.000 0.498 217 R N -0.071 120.468 120.500 0.065 0.000 2.686 217 R HA 0.687 5.027 4.340 0.000 0.000 0.283 217 R C -1.539 174.802 176.300 0.068 0.000 0.978 217 R CA -0.516 55.618 56.100 0.056 0.000 0.897 217 R CB 1.921 32.254 30.300 0.054 0.000 1.192 217 R HN 0.246 nan 8.270 nan 0.000 0.457 218 I N 4.369 124.966 120.570 0.045 0.000 2.560 218 I HA 0.304 4.474 4.170 0.000 0.000 0.278 218 I C -0.604 175.515 176.117 0.003 0.000 1.089 218 I CA -0.388 60.939 61.300 0.046 0.000 1.086 218 I CB 1.564 39.591 38.000 0.045 0.000 1.202 218 I HN 0.427 nan 8.210 nan 0.000 0.471 219 I N 4.921 125.483 120.570 -0.013 0.000 2.312 219 I HA 0.367 4.537 4.170 0.000 0.000 0.291 219 I C 1.033 177.070 176.117 -0.134 0.000 1.031 219 I CA -0.240 61.010 61.300 -0.083 0.000 1.293 219 I CB 1.174 39.114 38.000 -0.099 0.000 1.403 219 I HN 0.541 nan 8.210 nan 0.000 0.484 220 G N 5.575 114.274 108.800 -0.168 0.000 2.420 220 G HA2 0.548 4.508 3.960 0.000 0.000 0.284 220 G HA3 0.548 4.508 3.960 0.000 0.000 0.284 220 G C -0.684 174.065 174.900 -0.253 0.000 1.177 220 G CA -0.254 44.740 45.100 -0.176 0.000 0.841 220 G HN 0.387 nan 8.290 nan 0.000 0.527 221 V N 2.556 122.343 119.914 -0.210 0.000 2.569 221 V HA 0.576 4.696 4.120 0.000 0.000 0.301 221 V C -1.022 175.109 176.094 0.063 0.000 1.044 221 V CA -0.729 61.460 62.300 -0.184 0.000 0.874 221 V CB 1.872 33.348 31.823 -0.578 0.000 1.002 221 V HN 0.836 nan 8.190 nan 0.000 0.424 222 D N 2.457 123.008 120.400 0.251 0.000 2.706 222 D HA 0.338 4.978 4.640 0.000 0.000 0.225 222 D C 0.502 176.956 176.300 0.256 0.000 1.241 222 D CA -0.466 53.699 54.000 0.275 0.000 0.784 222 D CB 2.418 43.407 40.800 0.315 0.000 1.521 222 D HN 0.500 nan 8.370 nan 0.000 0.461 223 I N -0.409 120.251 120.570 0.151 0.000 3.251 223 I HA 0.197 4.368 4.170 0.000 0.000 0.277 223 I C 0.549 176.672 176.117 0.010 0.000 1.268 223 I CA 0.127 61.489 61.300 0.103 0.000 1.449 223 I CB -0.054 37.999 38.000 0.088 0.000 1.083 223 I HN -0.031 nan 8.210 nan 0.000 0.464 224 N N 2.916 121.596 118.700 -0.034 0.000 2.589 224 N HA 0.089 4.830 4.740 0.000 0.000 0.232 224 N C 0.794 176.056 175.510 -0.414 0.000 1.015 224 N CA -0.119 52.850 53.050 -0.135 0.000 0.931 224 N CB 1.078 39.533 38.487 -0.052 0.000 1.150 224 N HN 0.220 nan 8.380 nan 0.000 0.512 225 K N 2.428 122.467 120.400 -0.602 0.000 2.218 225 K HA -0.160 4.160 4.320 0.000 0.000 0.205 225 K C 0.187 176.326 176.600 -0.768 0.000 1.046 225 K CA 1.471 57.058 56.287 -1.167 0.000 0.933 225 K CB 0.253 32.406 32.500 -0.578 0.000 0.728 225 K HN 0.425 nan 8.250 nan 0.000 0.454 226 D N 0.813 121.004 120.400 -0.349 0.000 2.221 226 D HA -0.139 4.501 4.640 0.000 0.000 0.204 226 D C 1.432 177.683 176.300 -0.081 0.000 0.982 226 D CA 0.902 54.810 54.000 -0.154 0.000 0.857 226 D CB 0.092 40.849 40.800 -0.072 0.000 0.934 226 D HN 0.206 nan 8.370 nan 0.000 0.475 227 K N 0.102 120.447 120.400 -0.092 0.000 2.366 227 K HA -0.013 4.307 4.320 0.000 0.000 0.198 227 K C 1.814 178.564 176.600 0.249 0.000 1.044 227 K CA 0.062 56.395 56.287 0.077 0.000 0.973 227 K CB -0.233 32.334 32.500 0.110 0.000 0.767 227 K HN 0.177 nan 8.250 nan 0.000 0.475 228 F N 1.756 121.729 119.950 0.039 0.000 2.069 228 F HA -0.149 4.378 4.527 0.000 0.000 0.298 228 F C 2.568 178.391 175.800 0.038 0.000 1.113 228 F CA 0.602 58.624 58.000 0.036 0.000 1.214 228 F CB -1.537 37.482 39.000 0.033 0.000 0.978 228 F HN 0.011 nan 8.300 nan 0.000 0.474 229 A N 0.187 123.149 122.820 0.237 0.000 1.869 229 A HA -0.298 4.022 4.320 0.000 0.000 0.218 229 A C 2.438 180.090 177.584 0.113 0.000 1.203 229 A CA 2.409 54.527 52.037 0.135 0.000 0.638 229 A CB -1.064 17.987 19.000 0.086 0.000 0.831 229 A HN 0.346 nan 8.150 nan 0.000 0.450 230 R N -0.614 119.959 120.500 0.123 0.000 2.096 230 R HA -0.061 4.279 4.340 0.000 0.000 0.235 230 R C 2.296 178.743 176.300 0.244 0.000 1.127 230 R CA 1.376 57.565 56.100 0.148 0.000 0.968 230 R CB -0.415 29.977 30.300 0.154 0.000 0.861 230 R HN 0.474 nan 8.270 nan 0.000 0.440 231 A N 1.261 124.202 122.820 0.202 0.000 1.877 231 A HA -0.185 4.135 4.320 0.000 0.000 0.216 231 A C 1.955 179.631 177.584 0.155 0.000 1.186 231 A CA 1.619 53.763 52.037 0.178 0.000 0.620 231 A CB -0.360 18.715 19.000 0.124 0.000 0.822 231 A HN 0.330 nan 8.150 nan 0.000 0.443 232 K N -0.375 120.088 120.400 0.104 0.000 2.097 232 K HA -0.160 4.160 4.320 0.000 0.000 0.206 232 K C 1.913 178.540 176.600 0.044 0.000 1.049 232 K CA 1.553 57.874 56.287 0.058 0.000 0.933 232 K CB -0.187 32.337 32.500 0.041 0.000 0.717 232 K HN 0.637 nan 8.250 nan 0.000 0.442 233 E N -0.150 120.069 120.200 0.031 0.000 2.153 233 E HA -0.162 4.189 4.350 0.000 0.000 0.194 233 E C 1.651 178.164 176.600 -0.144 0.000 0.988 233 E CA 1.013 57.366 56.400 -0.077 0.000 0.811 233 E CB -0.090 29.523 29.700 -0.144 0.000 0.746 233 E HN 0.237 nan 8.360 nan 0.000 0.466 234 F N -0.768 119.147 119.950 -0.058 0.000 2.558 234 F HA 0.067 4.594 4.527 0.000 0.000 0.298 234 F C 1.754 177.539 175.800 -0.025 0.000 1.119 234 F CA 1.157 59.121 58.000 -0.061 0.000 1.451 234 F CB 0.823 39.772 39.000 -0.086 0.000 1.091 234 F HN 0.137 nan 8.300 nan 0.000 0.563 235 G N -1.053 107.824 108.800 0.129 0.000 2.613 235 G HA2 0.013 3.973 3.960 0.000 0.000 0.199 235 G HA3 0.013 3.973 3.960 0.000 0.000 0.199 235 G C 0.185 175.121 174.900 0.060 0.000 0.991 235 G CA -0.411 44.739 45.100 0.082 0.000 0.756 235 G HN 0.420 nan 8.290 nan 0.000 0.515 236 A N 1.490 124.347 122.820 0.060 0.000 2.522 236 A HA 0.524 4.845 4.320 0.000 0.000 0.256 236 A C 1.756 179.341 177.584 0.001 0.000 1.086 236 A CA 1.621 53.669 52.037 0.019 0.000 0.763 236 A CB 0.127 19.126 19.000 -0.002 0.000 1.024 236 A HN 1.333 nan 8.150 nan 0.000 0.502 237 T N -0.085 114.467 114.554 -0.004 0.000 2.951 237 T HA 0.092 4.442 4.350 0.000 0.000 0.268 237 T C 0.419 175.101 174.700 -0.029 0.000 1.073 237 T CA 1.157 63.254 62.100 -0.007 0.000 1.134 237 T CB -0.455 68.415 68.868 0.004 0.000 0.884 237 T HN 0.923 nan 8.240 nan 0.000 0.479 238 E N -1.215 118.948 120.200 -0.061 0.000 2.388 238 E HA 0.515 4.865 4.350 0.000 0.000 0.281 238 E C -1.905 174.574 176.600 -0.202 0.000 1.046 238 E CA -1.244 55.093 56.400 -0.105 0.000 0.825 238 E CB 0.829 30.487 29.700 -0.071 0.000 1.243 238 E HN 0.135 nan 8.360 nan 0.000 0.438 239 C N 1.895 120.986 119.300 -0.348 0.000 2.561 239 C HA 0.831 5.291 4.460 0.000 0.000 0.319 239 C C -0.313 174.298 174.990 -0.633 0.000 1.198 239 C CA -0.509 58.097 59.018 -0.687 0.000 1.665 239 C CB 0.524 27.435 27.740 -1.382 0.000 2.258 239 C HN 0.718 nan 8.230 nan 0.000 0.493 240 I N 0.475 120.757 120.570 -0.480 0.000 2.769 240 I HA 0.616 4.786 4.170 0.000 0.000 0.298 240 I C -1.214 175.026 176.117 0.205 0.000 1.128 240 I CA -0.413 60.859 61.300 -0.047 0.000 1.031 240 I CB 2.047 40.071 38.000 0.040 0.000 1.235 240 I HN 0.534 nan 8.210 nan 0.000 0.423 241 N N 5.567 124.534 118.700 0.445 0.000 2.476 241 N HA 0.499 5.239 4.740 0.000 0.000 0.257 241 N C -2.187 173.575 175.510 0.420 0.000 0.970 241 N CA -2.477 50.836 53.050 0.437 0.000 0.938 241 N CB 1.943 40.661 38.487 0.385 0.000 1.144 241 N HN 0.314 nan 8.380 nan 0.000 0.500 242 P HA -0.209 nan 4.420 nan 0.000 0.218 242 P C 0.665 178.160 177.300 0.327 0.000 1.152 242 P CA 1.577 64.858 63.100 0.300 0.000 0.857 242 P CB 0.260 32.077 31.700 0.195 0.000 0.787 243 Q N -1.050 118.887 119.800 0.228 0.000 2.291 243 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 243 Q C 0.915 176.986 176.000 0.119 0.000 0.976 243 Q CA 0.949 56.843 55.803 0.152 0.000 0.875 243 Q CB -0.459 28.340 28.738 0.101 0.000 0.927 243 Q HN 0.387 nan 8.270 nan 0.000 0.450 244 D N -0.584 119.889 120.400 0.122 0.000 2.340 244 D HA 0.048 4.689 4.640 0.000 0.000 0.220 244 D C -0.497 175.571 176.300 -0.387 0.000 1.039 244 D CA 0.531 54.445 54.000 -0.143 0.000 0.866 244 D CB 0.171 40.804 40.800 -0.278 0.000 0.913 244 D HN 0.051 nan 8.370 nan 0.000 0.523 245 F N -0.250 119.727 119.950 0.045 0.000 2.563 245 F HA 0.185 4.712 4.527 -0.000 0.000 0.316 245 F C 1.503 177.323 175.800 0.034 0.000 1.076 245 F CA -0.999 57.024 58.000 0.037 0.000 0.921 245 F CB 1.726 40.749 39.000 0.039 0.000 1.209 245 F HN -0.315 nan 8.300 nan 0.000 0.462 246 S N -0.484 115.340 115.700 0.207 0.000 2.486 246 S HA 0.205 4.676 4.470 0.000 0.000 0.220 246 S C 0.476 175.148 174.600 0.120 0.000 1.011 246 S CA -0.064 58.211 58.200 0.125 0.000 0.921 246 S CB -0.122 63.125 63.200 0.078 0.000 0.785 246 S HN 0.503 nan 8.310 nan 0.000 0.517 247 K N 2.082 122.571 120.400 0.148 0.000 2.098 247 K HA 0.419 4.739 4.320 0.000 0.000 0.257 247 K C -2.859 173.781 176.600 0.066 0.000 0.999 247 K CA -2.238 54.103 56.287 0.090 0.000 0.924 247 K CB 0.143 32.689 32.500 0.078 0.000 1.028 247 K HN 0.058 nan 8.250 nan 0.000 0.466 248 P HA -0.037 nan 4.420 nan 0.000 0.268 248 P C 0.525 177.814 177.300 -0.019 0.000 1.204 248 P CA 0.001 63.110 63.100 0.015 0.000 0.768 248 P CB 0.388 32.090 31.700 0.003 0.000 0.842 249 I N 3.200 123.766 120.570 -0.007 0.000 2.399 249 I HA -0.319 3.851 4.170 0.000 0.000 0.254 249 I C 1.723 177.823 176.117 -0.030 0.000 1.146 249 I CA 1.899 63.173 61.300 -0.042 0.000 1.412 249 I CB -0.377 37.681 38.000 0.097 0.000 1.076 249 I HN 0.380 nan 8.210 nan 0.000 0.432 250 Q N 0.197 119.991 119.800 -0.010 0.000 2.020 250 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 250 Q C 2.172 178.138 176.000 -0.057 0.000 0.982 250 Q CA 2.094 57.882 55.803 -0.024 0.000 0.838 250 Q CB -0.379 28.328 28.738 -0.052 0.000 0.899 250 Q HN 0.550 nan 8.270 nan 0.000 0.423 251 E N -0.108 120.056 120.200 -0.060 0.000 2.118 251 E HA -0.174 4.176 4.350 0.000 0.000 0.195 251 E C 1.974 178.525 176.600 -0.082 0.000 0.992 251 E CA 1.298 57.662 56.400 -0.060 0.000 0.804 251 E CB -0.062 29.617 29.700 -0.036 0.000 0.741 251 E HN 0.131 nan 8.360 nan 0.000 0.458 252 V N 1.294 121.120 119.914 -0.146 0.000 2.237 252 V HA -0.274 3.846 4.120 0.000 0.000 0.245 252 V C 2.333 178.324 176.094 -0.171 0.000 1.046 252 V CA 1.607 63.762 62.300 -0.241 0.000 1.007 252 V CB -0.501 30.939 31.823 -0.638 0.000 0.638 252 V HN 0.262 nan 8.190 nan 0.000 0.445 253 L N -0.635 120.498 121.223 -0.151 0.000 2.079 253 L HA -0.211 4.129 4.340 0.000 0.000 0.210 253 L C 2.365 179.199 176.870 -0.061 0.000 1.081 253 L CA 1.655 56.441 54.840 -0.091 0.000 0.752 253 L CB -0.503 41.533 42.059 -0.038 0.000 0.896 253 L HN 0.291 nan 8.230 nan 0.000 0.433 254 I N -0.555 119.974 120.570 -0.069 0.000 2.226 254 I HA -0.284 3.886 4.170 0.000 0.000 0.245 254 I C 2.452 178.536 176.117 -0.054 0.000 1.100 254 I CA 1.328 62.582 61.300 -0.077 0.000 1.374 254 I CB -0.335 37.607 38.000 -0.098 0.000 1.057 254 I HN 0.320 nan 8.210 nan 0.000 0.413 255 E N 0.658 120.831 120.200 -0.044 0.000 2.031 255 E HA -0.231 4.120 4.350 0.000 0.000 0.193 255 E C 2.301 178.897 176.600 -0.006 0.000 0.994 255 E CA 1.341 57.729 56.400 -0.019 0.000 0.800 255 E CB -0.162 29.535 29.700 -0.005 0.000 0.752 255 E HN 0.467 nan 8.360 nan 0.000 0.447 256 M N 0.364 119.956 119.600 -0.014 0.000 2.346 256 M HA -0.110 4.370 4.480 0.000 0.000 0.263 256 M C 1.740 178.047 176.300 0.012 0.000 1.064 256 M CA 1.507 56.807 55.300 -0.001 0.000 1.083 256 M CB -0.131 32.458 32.600 -0.019 0.000 1.399 256 M HN 0.152 nan 8.290 nan 0.000 0.435 257 T N -5.144 109.418 114.554 0.013 0.000 3.145 257 T HA 0.173 4.523 4.350 0.000 0.000 0.281 257 T C 0.097 174.837 174.700 0.066 0.000 1.003 257 T CA -0.140 61.986 62.100 0.044 0.000 0.901 257 T CB -0.001 68.900 68.868 0.055 0.000 1.112 257 T HN 0.323 nan 8.240 nan 0.000 0.535 258 D N 0.659 121.081 120.400 0.036 0.000 2.737 258 D HA -0.056 4.584 4.640 0.000 0.000 0.238 258 D C 1.125 177.448 176.300 0.039 0.000 1.157 258 D CA 1.778 55.801 54.000 0.039 0.000 0.694 258 D CB -1.356 39.484 40.800 0.067 0.000 1.021 258 D HN 0.893 nan 8.370 nan 0.000 0.420 259 G N -1.153 107.602 108.800 -0.074 0.000 2.705 259 G HA2 0.428 4.388 3.960 0.000 0.000 0.193 259 G HA3 0.428 4.388 3.960 0.000 0.000 0.193 259 G C 1.050 175.714 174.900 -0.393 0.000 1.015 259 G CA 0.617 45.508 45.100 -0.348 0.000 0.743 259 G HN 1.725 nan 8.290 nan 0.000 0.476 260 G N -1.574 107.169 108.800 -0.094 0.000 2.355 260 G HA2 0.493 4.453 3.960 0.000 0.000 0.619 260 G HA3 0.493 4.453 3.960 0.000 0.000 0.619 260 G C -0.111 174.818 174.900 0.048 0.000 1.337 260 G CA 0.271 45.326 45.100 -0.075 0.000 0.993 260 G HN 1.832 nan 8.290 nan 0.000 0.599 261 V N -1.561 118.366 119.914 0.021 0.000 2.904 261 V HA 0.633 4.753 4.120 0.000 0.000 0.305 261 V C 1.018 177.124 176.094 0.020 0.000 1.067 261 V CA 0.555 62.891 62.300 0.059 0.000 1.044 261 V CB 1.630 33.502 31.823 0.081 0.000 1.050 261 V HN 0.673 nan 8.190 nan 0.000 0.475 262 D N 0.328 120.764 120.400 0.060 0.000 2.123 262 D HA 0.051 4.691 4.640 0.000 0.000 0.200 262 D C -0.174 175.861 176.300 -0.441 0.000 0.976 262 D CA 2.054 56.012 54.000 -0.070 0.000 0.831 262 D CB 0.010 40.840 40.800 0.050 0.000 0.974 262 D HN 0.721 nan 8.370 nan 0.000 0.469 263 Y N -0.767 119.569 120.300 0.060 0.000 2.492 263 Y HA 0.321 4.871 4.550 0.000 0.000 0.346 263 Y C -0.072 175.760 175.900 -0.113 0.000 0.997 263 Y CA -1.043 57.007 58.100 -0.085 0.000 1.025 263 Y CB 2.167 40.596 38.460 -0.051 0.000 1.263 263 Y HN -0.277 nan 8.280 nan 0.000 0.454 264 S N 1.611 117.203 115.700 -0.179 0.000 2.570 264 S HA 0.880 5.351 4.470 0.000 0.000 0.286 264 S C -1.574 172.840 174.600 -0.310 0.000 1.099 264 S CA -0.759 57.435 58.200 -0.010 0.000 0.913 264 S CB 1.517 64.790 63.200 0.120 0.000 1.085 264 S HN 0.358 nan 8.310 nan 0.000 0.480 265 F N 0.516 120.630 119.950 0.273 0.000 2.557 265 F HA 0.506 5.034 4.527 0.000 0.000 0.316 265 F C 0.128 176.089 175.800 0.268 0.000 1.141 265 F CA -0.674 57.458 58.000 0.220 0.000 0.922 265 F CB 1.904 41.003 39.000 0.165 0.000 1.194 265 F HN 0.599 nan 8.300 nan 0.000 0.443 266 E N 2.362 122.753 120.200 0.318 0.000 2.115 266 E HA 0.348 4.698 4.350 0.000 0.000 0.282 266 E C -0.909 175.822 176.600 0.219 0.000 0.987 266 E CA -0.105 56.430 56.400 0.226 0.000 0.797 266 E CB 1.273 31.021 29.700 0.082 0.000 1.086 266 E HN 0.818 nan 8.360 nan 0.000 0.397 267 C N 5.873 125.309 119.300 0.227 0.000 2.660 267 C HA 0.421 4.881 4.460 0.000 0.000 0.265 267 C C 1.473 176.542 174.990 0.130 0.000 1.573 267 C CA -0.385 58.735 59.018 0.170 0.000 1.751 267 C CB -1.147 26.694 27.740 0.169 0.000 3.033 267 C HN 0.695 nan 8.230 nan 0.000 0.511 268 I N 0.187 120.821 120.570 0.107 0.000 3.570 268 I HA 0.351 4.521 4.170 0.000 0.000 0.270 268 I C 1.871 177.995 176.117 0.011 0.000 1.162 268 I CA 1.034 62.372 61.300 0.062 0.000 1.413 268 I CB -0.004 38.046 38.000 0.084 0.000 1.437 268 I HN 0.362 nan 8.210 nan 0.000 0.457 269 G N 2.342 111.149 108.800 0.012 0.000 2.141 269 G HA2 -0.204 3.756 3.960 0.000 0.000 0.164 269 G HA3 -0.204 3.756 3.960 0.000 0.000 0.164 269 G C -0.221 174.663 174.900 -0.025 0.000 1.009 269 G CA -0.331 44.755 45.100 -0.024 0.000 0.677 269 G HN 0.290 nan 8.290 nan 0.000 0.508 270 N N 0.848 119.546 118.700 -0.005 0.000 2.485 270 N HA 0.400 5.140 4.740 0.000 0.000 0.243 270 N C 1.584 177.092 175.510 -0.004 0.000 0.987 270 N CA 0.060 53.109 53.050 -0.002 0.000 0.940 270 N CB 1.679 40.175 38.487 0.016 0.000 1.122 270 N HN -0.030 nan 8.380 nan 0.000 0.509 271 V N 4.714 124.623 119.914 -0.008 0.000 2.370 271 V HA -0.260 3.860 4.120 0.000 0.000 0.252 271 V C 2.279 178.385 176.094 0.021 0.000 1.068 271 V CA 1.811 64.110 62.300 -0.002 0.000 1.061 271 V CB -0.221 31.596 31.823 -0.010 0.000 0.656 271 V HN 0.678 nan 8.190 nan 0.000 0.455 272 K N -0.814 119.595 120.400 0.015 0.000 2.097 272 K HA -0.097 4.223 4.320 0.000 0.000 0.205 272 K C 2.001 178.594 176.600 -0.010 0.000 1.050 272 K CA 1.272 57.569 56.287 0.016 0.000 0.938 272 K CB -0.226 32.285 32.500 0.017 0.000 0.718 272 K HN 0.369 nan 8.250 nan 0.000 0.442 273 V N 1.636 121.534 119.914 -0.027 0.000 2.427 273 V HA -0.256 3.864 4.120 0.000 0.000 0.248 273 V C 2.212 178.182 176.094 -0.207 0.000 1.051 273 V CA 1.570 63.806 62.300 -0.108 0.000 1.048 273 V CB -0.388 31.405 31.823 -0.050 0.000 0.666 273 V HN 0.345 nan 8.190 nan 0.000 0.456 274 M N -0.408 119.153 119.600 -0.066 0.000 2.108 274 M HA -0.245 4.235 4.480 0.000 0.000 0.261 274 M C 2.436 178.818 176.300 0.136 0.000 1.066 274 M CA 2.144 57.470 55.300 0.043 0.000 1.107 274 M CB -0.581 32.091 32.600 0.120 0.000 1.356 274 M HN 0.223 nan 8.290 nan 0.000 0.406 275 R N 0.623 121.206 120.500 0.138 0.000 2.073 275 R HA -0.147 4.193 4.340 0.000 0.000 0.234 275 R C 2.180 178.394 176.300 -0.143 0.000 1.134 275 R CA 1.730 57.873 56.100 0.072 0.000 0.952 275 R CB -0.315 30.033 30.300 0.080 0.000 0.850 275 R HN 0.357 nan 8.270 nan 0.000 0.433 276 A N 0.869 123.591 122.820 -0.163 0.000 1.883 276 A HA -0.124 4.196 4.320 0.000 0.000 0.217 276 A C 2.417 179.804 177.584 -0.329 0.000 1.186 276 A CA 1.779 53.691 52.037 -0.209 0.000 0.624 276 A CB -0.928 17.968 19.000 -0.174 0.000 0.822 276 A HN 0.569 nan 8.150 nan 0.000 0.444 277 A N -0.577 121.899 122.820 -0.573 0.000 1.940 277 A HA -0.068 4.252 4.320 0.000 0.000 0.219 277 A C 2.167 179.572 177.584 -0.298 0.000 1.176 277 A CA 1.841 53.535 52.037 -0.572 0.000 0.631 277 A CB -0.611 18.030 19.000 -0.598 0.000 0.814 277 A HN 0.757 nan 8.150 nan 0.000 0.446 278 L N -0.111 120.880 121.223 -0.388 0.000 2.005 278 L HA -0.099 4.241 4.340 0.000 0.000 0.207 278 L C 2.118 178.723 176.870 -0.442 0.000 1.072 278 L CA 2.492 56.969 54.840 -0.604 0.000 0.744 278 L CB -0.688 40.602 42.059 -1.280 0.000 0.895 278 L HN 0.487 nan 8.230 nan 0.000 0.433 279 E N -0.422 119.559 120.200 -0.365 0.000 2.265 279 E HA -0.159 4.191 4.350 0.000 0.000 0.196 279 E C 1.951 178.436 176.600 -0.192 0.000 0.996 279 E CA 0.841 57.087 56.400 -0.257 0.000 0.832 279 E CB -0.234 29.352 29.700 -0.190 0.000 0.756 279 E HN 0.660 nan 8.360 nan 0.000 0.491 280 A N 0.280 123.011 122.820 -0.148 0.000 2.206 280 A HA -0.007 4.313 4.320 0.000 0.000 0.211 280 A C 0.950 178.474 177.584 -0.099 0.000 1.158 280 A CA -0.019 51.975 52.037 -0.071 0.000 0.761 280 A CB -0.165 18.879 19.000 0.072 0.000 0.801 280 A HN 0.209 nan 8.150 nan 0.000 0.473 281 C N 0.586 119.787 119.300 -0.165 0.000 2.604 281 C HA 0.236 4.697 4.460 0.000 0.000 0.396 281 C C 0.905 175.746 174.990 -0.249 0.000 1.282 281 C CA -0.685 58.222 59.018 -0.186 0.000 2.292 281 C CB -0.428 27.171 27.740 -0.235 0.000 2.633 281 C HN 0.597 nan 8.230 nan 0.000 0.620 282 H N 2.802 121.644 119.070 -0.379 0.000 2.897 282 H HA 0.070 4.626 4.556 0.000 0.000 0.347 282 H C 0.378 175.303 175.328 -0.672 0.000 1.068 282 H CA 0.693 56.408 56.048 -0.555 0.000 1.426 282 H CB 0.537 29.839 29.762 -0.767 0.000 1.410 282 H HN 0.639 nan 8.280 nan 0.000 0.597 283 K N 2.107 122.089 120.400 -0.697 0.000 2.414 283 K HA 0.036 4.356 4.320 0.000 0.000 0.272 283 K C 0.905 177.235 176.600 -0.450 0.000 0.993 283 K CA 0.826 56.818 56.287 -0.493 0.000 0.964 283 K CB 0.138 32.376 32.500 -0.437 0.000 0.925 283 K HN 0.891 nan 8.250 nan 0.000 0.487 284 G N 3.580 112.210 108.800 -0.284 0.000 2.347 284 G HA2 -0.287 3.673 3.960 0.000 0.000 0.247 284 G HA3 -0.287 3.673 3.960 0.000 0.000 0.247 284 G C 0.179 175.130 174.900 0.084 0.000 1.037 284 G CA 0.896 45.941 45.100 -0.092 0.000 0.622 284 G HN 0.940 nan 8.290 nan 0.000 0.521 285 W N -0.420 120.837 121.300 -0.071 0.000 1.262 285 W HA 0.585 5.245 4.660 0.001 0.000 0.190 285 W C 0.777 177.174 176.519 -0.202 0.000 0.745 285 W CA -0.160 57.109 57.345 -0.128 0.000 0.841 285 W CB -0.253 29.125 29.460 -0.137 0.000 0.861 285 W HN 0.724 nan 8.180 nan 0.000 0.455 286 G N 2.104 110.731 108.800 -0.289 0.000 2.432 286 G HA2 0.399 4.359 3.960 0.000 0.000 0.239 286 G HA3 0.399 4.359 3.960 0.000 0.000 0.239 286 G C -0.879 173.886 174.900 -0.226 0.000 1.291 286 G CA 0.252 45.186 45.100 -0.277 0.000 0.863 286 G HN 0.105 nan 8.290 nan 0.000 0.560 287 V N 1.085 120.840 119.914 -0.264 0.000 2.604 287 V HA 0.621 4.741 4.120 0.000 0.000 0.305 287 V C 0.046 176.055 176.094 -0.141 0.000 1.043 287 V CA -0.749 61.466 62.300 -0.142 0.000 0.888 287 V CB 1.990 33.812 31.823 -0.002 0.000 0.995 287 V HN 0.797 nan 8.190 nan 0.000 0.429 288 S N 3.398 119.030 115.700 -0.114 0.000 2.519 288 S HA 0.720 5.190 4.470 0.000 0.000 0.309 288 S C -0.940 173.677 174.600 0.029 0.000 1.100 288 S CA -0.447 57.685 58.200 -0.113 0.000 1.059 288 S CB 1.400 64.491 63.200 -0.182 0.000 1.008 288 S HN 0.481 nan 8.310 nan 0.000 0.478 289 V N 5.540 125.401 119.914 -0.089 0.000 2.398 289 V HA 0.452 4.572 4.120 0.000 0.000 0.286 289 V C -0.159 176.016 176.094 0.134 0.000 1.026 289 V CA -0.751 61.571 62.300 0.037 0.000 0.868 289 V CB 1.601 33.442 31.823 0.029 0.000 0.982 289 V HN 0.711 nan 8.190 nan 0.000 0.443 290 V N 6.030 126.020 119.914 0.126 0.000 2.406 290 V HA 0.212 4.332 4.120 0.000 0.000 0.272 290 V C 0.705 176.857 176.094 0.097 0.000 1.043 290 V CA 0.084 62.441 62.300 0.095 0.000 0.915 290 V CB 1.337 33.155 31.823 -0.008 0.000 0.988 290 V HN 0.748 nan 8.190 nan 0.000 0.466 291 V N 3.724 123.715 119.914 0.129 0.000 3.307 291 V HA 0.286 4.406 4.120 0.000 0.000 0.244 291 V C 1.430 177.580 176.094 0.094 0.000 1.196 291 V CA 0.754 63.131 62.300 0.128 0.000 1.132 291 V CB 0.054 31.979 31.823 0.170 0.000 0.875 291 V HN 0.859 nan 8.190 nan 0.000 0.468 292 G N 0.677 109.526 108.800 0.081 0.000 2.483 292 G HA2 0.411 4.372 3.960 0.000 0.000 0.248 292 G HA3 0.411 4.372 3.960 0.000 0.000 0.248 292 G C -0.608 174.292 174.900 0.000 0.000 1.248 292 G CA -0.012 45.116 45.100 0.045 0.000 0.838 292 G HN 0.096 nan 8.290 nan 0.000 0.566 293 V N 1.898 121.793 119.914 -0.032 0.000 2.350 293 V HA 0.541 4.661 4.120 0.000 0.000 0.276 293 V C 0.862 176.884 176.094 -0.120 0.000 1.028 293 V CA -0.688 61.564 62.300 -0.080 0.000 0.860 293 V CB 0.639 32.397 31.823 -0.109 0.000 0.990 293 V HN 1.030 nan 8.190 nan 0.000 0.453 294 A N 4.356 127.115 122.820 -0.102 0.000 2.322 294 A HA 0.785 5.105 4.320 0.000 0.000 0.269 294 A C 0.693 178.207 177.584 -0.116 0.000 1.094 294 A CA 0.012 51.993 52.037 -0.095 0.000 0.807 294 A CB 0.528 19.487 19.000 -0.068 0.000 1.047 294 A HN 1.302 nan 8.150 nan 0.000 0.487 295 A N 1.868 124.638 122.820 -0.084 0.000 2.488 295 A HA 0.487 4.807 4.320 0.000 0.000 0.249 295 A C 0.992 178.580 177.584 0.007 0.000 1.083 295 A CA 0.302 52.317 52.037 -0.036 0.000 0.768 295 A CB -0.631 18.389 19.000 0.034 0.000 1.017 295 A HN 2.039 nan 8.150 nan 0.000 0.496 296 S N 2.093 117.825 115.700 0.054 0.000 2.571 296 S HA 0.353 4.823 4.470 0.000 0.000 0.298 296 S C 1.364 175.986 174.600 0.036 0.000 1.280 296 S CA 0.330 58.561 58.200 0.051 0.000 1.052 296 S CB 0.313 63.568 63.200 0.092 0.000 0.799 296 S HN 2.587 nan 8.310 nan 0.000 0.501 297 G N 1.560 110.370 108.800 0.016 0.000 2.420 297 G HA2 -0.230 3.730 3.960 0.000 0.000 0.221 297 G HA3 -0.230 3.730 3.960 0.000 0.000 0.221 297 G C -0.054 174.846 174.900 -0.000 0.000 1.117 297 G CA 0.055 45.161 45.100 0.011 0.000 0.657 297 G HN 0.814 nan 8.290 nan 0.000 0.512 298 E N 2.599 122.798 120.200 -0.003 0.000 2.413 298 E HA 0.380 4.731 4.350 0.000 0.000 0.263 298 E C 0.603 177.185 176.600 -0.030 0.000 1.015 298 E CA 0.993 57.386 56.400 -0.013 0.000 0.916 298 E CB 0.670 30.361 29.700 -0.014 0.000 0.947 298 E HN 0.853 nan 8.360 nan 0.000 0.440 299 E N 1.526 121.707 120.200 -0.031 0.000 2.367 299 E HA 0.528 4.878 4.350 0.000 0.000 0.273 299 E C -0.029 176.540 176.600 -0.052 0.000 0.903 299 E CA -0.862 55.506 56.400 -0.053 0.000 0.764 299 E CB 1.178 30.851 29.700 -0.044 0.000 1.252 299 E HN 0.410 nan 8.360 nan 0.000 0.446 300 I N -1.011 119.497 120.570 -0.103 0.000 2.834 300 I HA 0.847 5.017 4.170 0.000 0.000 0.305 300 I C -0.288 175.834 176.117 0.008 0.000 1.008 300 I CA -0.791 60.462 61.300 -0.079 0.000 1.273 300 I CB 1.422 39.229 38.000 -0.322 0.000 1.432 300 I HN 0.717 nan 8.210 nan 0.000 0.557 301 A N 2.378 125.301 122.820 0.171 0.000 2.601 301 A HA 0.821 5.141 4.320 0.000 0.000 0.291 301 A C -0.495 177.243 177.584 0.257 0.000 1.075 301 A CA -0.253 51.899 52.037 0.192 0.000 0.671 301 A CB 1.678 20.735 19.000 0.094 0.000 1.277 301 A HN 0.981 nan 8.150 nan 0.000 0.417 302 T N -0.587 114.077 114.554 0.183 0.000 2.669 302 T HA 0.390 4.741 4.350 0.000 0.000 0.305 302 T C -1.652 173.093 174.700 0.075 0.000 1.838 302 T CA -0.661 61.493 62.100 0.090 0.000 0.978 302 T CB 0.817 69.682 68.868 -0.006 0.000 1.851 302 T HN 0.796 nan 8.240 nan 0.000 0.503 303 R N 2.152 122.681 120.500 0.048 0.000 2.265 303 R HA 0.318 4.658 4.340 0.000 0.000 0.314 303 R C -1.409 174.943 176.300 0.087 0.000 1.053 303 R CA -1.868 54.276 56.100 0.072 0.000 0.931 303 R CB 1.064 31.412 30.300 0.081 0.000 1.024 303 R HN 0.456 nan 8.270 nan 0.000 0.457 304 P HA -0.240 nan 4.420 nan 0.000 0.221 304 P C 0.966 178.309 177.300 0.072 0.000 1.141 304 P CA 1.205 64.349 63.100 0.072 0.000 0.794 304 P CB 0.037 31.779 31.700 0.070 0.000 0.764 305 F N 1.528 121.456 119.950 -0.037 0.000 2.202 305 F HA -0.166 4.361 4.527 0.001 0.000 0.301 305 F C 2.222 177.977 175.800 -0.075 0.000 1.082 305 F CA 1.452 59.422 58.000 -0.050 0.000 1.313 305 F CB -0.569 38.400 39.000 -0.051 0.000 1.024 305 F HN -0.173 nan 8.300 nan 0.000 0.495 306 Q N 0.431 120.170 119.800 -0.102 0.000 2.119 306 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 306 Q C 2.423 178.262 176.000 -0.269 0.000 0.972 306 Q CA 1.725 57.388 55.803 -0.233 0.000 0.847 306 Q CB -0.509 28.119 28.738 -0.184 0.000 0.903 306 Q HN 0.490 nan 8.270 nan 0.000 0.433 307 L N -0.609 120.509 121.223 -0.175 0.000 2.162 307 L HA -0.054 4.286 4.340 0.000 0.000 0.205 307 L C 2.387 179.167 176.870 -0.149 0.000 1.086 307 L CA 0.328 55.088 54.840 -0.134 0.000 0.778 307 L CB -0.431 41.603 42.059 -0.041 0.000 0.928 307 L HN -0.044 nan 8.230 nan 0.000 0.446 308 V N 0.149 119.964 119.914 -0.163 0.000 2.407 308 V HA -0.233 3.887 4.120 0.000 0.000 0.248 308 V C 2.313 178.258 176.094 -0.249 0.000 1.055 308 V CA 2.282 64.486 62.300 -0.159 0.000 1.049 308 V CB -0.966 30.791 31.823 -0.110 0.000 0.662 308 V HN 0.632 nan 8.190 nan 0.000 0.455 309 T N -2.064 112.227 114.554 -0.439 0.000 3.380 309 T HA 0.386 4.736 4.350 0.000 0.000 0.250 309 T C 1.337 175.861 174.700 -0.294 0.000 1.082 309 T CA 0.720 62.545 62.100 -0.458 0.000 0.968 309 T CB 0.147 68.544 68.868 -0.784 0.000 1.027 309 T HN 0.844 nan 8.240 nan 0.000 0.575 310 G N 1.188 109.863 108.800 -0.209 0.000 2.213 310 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 310 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 310 G C 0.187 175.004 174.900 -0.139 0.000 0.992 310 G CA -0.580 44.438 45.100 -0.137 0.000 0.632 310 G HN 0.626 nan 8.290 nan 0.000 0.511 311 R N 0.759 121.141 120.500 -0.197 0.000 2.490 311 R HA 0.581 4.921 4.340 0.000 0.000 0.278 311 R C -0.365 175.850 176.300 -0.141 0.000 1.069 311 R CA 0.394 56.371 56.100 -0.204 0.000 1.080 311 R CB 0.813 30.941 30.300 -0.287 0.000 1.030 311 R HN 0.143 nan 8.270 nan 0.000 0.491 312 T N 1.909 116.395 114.554 -0.112 0.000 2.807 312 T HA 0.228 4.578 4.350 0.000 0.000 0.279 312 T C -1.272 173.448 174.700 0.033 0.000 0.993 312 T CA -0.544 61.544 62.100 -0.020 0.000 0.970 312 T CB 0.887 69.763 68.868 0.013 0.000 0.950 312 T HN 0.339 nan 8.240 nan 0.000 0.441 313 W N 4.105 125.375 121.300 -0.050 0.000 2.349 313 W HA 0.552 5.212 4.660 -0.000 0.000 0.309 313 W C -0.099 176.398 176.519 -0.035 0.000 1.083 313 W CA -1.259 56.056 57.345 -0.051 0.000 1.224 313 W CB 0.800 30.232 29.460 -0.048 0.000 1.256 313 W HN 0.595 nan 8.180 nan 0.000 0.461 314 K N 1.951 122.534 120.400 0.305 0.000 2.349 314 K HA 0.876 5.196 4.320 0.000 0.000 0.243 314 K C -0.142 176.499 176.600 0.069 0.000 1.058 314 K CA -0.992 55.370 56.287 0.125 0.000 0.871 314 K CB 2.300 34.855 32.500 0.092 0.000 1.337 314 K HN 0.501 nan 8.250 nan 0.000 0.469 315 G N -0.539 108.280 108.800 0.031 0.000 2.708 315 G HA2 0.563 4.523 3.960 0.000 0.000 0.289 315 G HA3 0.563 4.523 3.960 0.000 0.000 0.289 315 G C -1.552 173.368 174.900 0.034 0.000 1.416 315 G CA -0.250 44.861 45.100 0.018 0.000 0.829 315 G HN 0.354 nan 8.290 nan 0.000 0.480 316 T N -1.524 113.058 114.554 0.046 0.000 2.889 316 T HA 0.696 5.046 4.350 0.000 0.000 0.315 316 T C -1.334 173.411 174.700 0.074 0.000 1.291 316 T CA 0.252 62.379 62.100 0.046 0.000 1.028 316 T CB 1.527 70.421 68.868 0.043 0.000 1.235 316 T HN 1.641 nan 8.240 nan 0.000 0.491 317 A N 2.708 125.581 122.820 0.087 0.000 2.335 317 A HA 0.725 5.045 4.320 0.000 0.000 0.304 317 A C -0.121 177.614 177.584 0.253 0.000 1.118 317 A CA -0.527 51.605 52.037 0.159 0.000 0.757 317 A CB 0.114 19.187 19.000 0.122 0.000 1.188 317 A HN 1.526 nan 8.150 nan 0.000 0.460 318 F N 2.323 122.353 119.950 0.133 0.000 3.004 318 F HA -0.242 4.285 4.527 0.000 0.000 0.264 318 F C 1.432 177.343 175.800 0.185 0.000 0.979 318 F CA 1.626 59.723 58.000 0.163 0.000 0.896 318 F CB -0.844 38.171 39.000 0.026 0.000 0.813 318 F HN 2.063 nan 8.300 nan 0.000 0.804 319 G N 0.387 109.191 108.800 0.006 0.000 2.233 319 G HA2 0.046 4.006 3.960 0.000 0.000 0.270 319 G HA3 0.046 4.006 3.960 0.000 0.000 0.270 319 G C 2.031 176.602 174.900 -0.549 0.000 1.011 319 G CA 1.206 46.163 45.100 -0.239 0.000 0.762 319 G HN 2.404 nan 8.290 nan 0.000 0.511 320 G N -2.335 106.326 108.800 -0.232 0.000 2.203 320 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 320 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 320 G C 0.404 175.163 174.900 -0.235 0.000 1.012 320 G CA 0.634 45.605 45.100 -0.215 0.000 0.749 320 G HN 1.136 nan 8.290 nan 0.000 0.512 321 W N 0.095 121.381 121.300 -0.025 0.000 2.315 321 W HA 0.575 5.236 4.660 0.000 0.000 0.316 321 W C 0.892 177.466 176.519 0.091 0.000 1.211 321 W CA -0.918 56.419 57.345 -0.013 0.000 1.201 321 W CB 0.815 30.195 29.460 -0.133 0.000 1.184 321 W HN -0.063 nan 8.180 nan 0.000 0.544 322 K N 2.690 123.284 120.400 0.322 0.000 2.262 322 K HA 0.026 4.346 4.320 0.000 0.000 0.288 322 K C 1.274 178.009 176.600 0.224 0.000 1.090 322 K CA -0.000 56.413 56.287 0.211 0.000 0.918 322 K CB 0.694 33.281 32.500 0.145 0.000 1.139 322 K HN 0.631 nan 8.250 nan 0.000 0.462 323 S N 1.532 117.369 115.700 0.229 0.000 2.393 323 S HA -0.260 4.210 4.470 0.000 0.000 0.235 323 S C 1.853 176.512 174.600 0.097 0.000 1.061 323 S CA 1.876 60.194 58.200 0.196 0.000 1.129 323 S CB -0.584 62.636 63.200 0.034 0.000 1.011 323 S HN 0.359 nan 8.310 nan 0.000 0.436 324 V N 2.592 122.537 119.914 0.052 0.000 2.407 324 V HA -0.169 3.952 4.120 0.000 0.000 0.248 324 V C 2.780 178.894 176.094 0.034 0.000 1.055 324 V CA 2.196 64.513 62.300 0.029 0.000 1.049 324 V CB -0.993 30.840 31.823 0.017 0.000 0.662 324 V HN 0.550 nan 8.190 nan 0.000 0.455 325 E N 0.162 120.394 120.200 0.054 0.000 2.028 325 E HA -0.127 4.223 4.350 0.000 0.000 0.190 325 E C 2.437 179.061 176.600 0.040 0.000 0.984 325 E CA 1.524 57.956 56.400 0.052 0.000 0.800 325 E CB -0.214 29.532 29.700 0.076 0.000 0.758 325 E HN 0.522 nan 8.360 nan 0.000 0.448 326 S N 0.688 116.424 115.700 0.060 0.000 2.345 326 S HA -0.121 4.349 4.470 0.000 0.000 0.220 326 S C 2.302 176.797 174.600 -0.176 0.000 1.031 326 S CA 0.906 59.088 58.200 -0.029 0.000 0.996 326 S CB -0.281 62.962 63.200 0.073 0.000 0.882 326 S HN 0.030 nan 8.310 nan 0.000 0.445 327 V N 3.135 122.980 119.914 -0.116 0.000 2.324 327 V HA -0.152 3.968 4.120 0.000 0.000 0.250 327 V C -0.770 175.259 176.094 -0.109 0.000 1.060 327 V CA 1.908 64.129 62.300 -0.132 0.000 1.042 327 V CB -1.844 29.964 31.823 -0.025 0.000 0.650 327 V HN 0.355 nan 8.190 nan 0.000 0.450 328 P HA -0.124 nan 4.420 nan 0.000 0.217 328 P C 1.607 178.876 177.300 -0.052 0.000 1.150 328 P CA 1.345 64.420 63.100 -0.042 0.000 0.832 328 P CB -0.044 31.645 31.700 -0.019 0.000 0.787 329 K N -0.522 119.835 120.400 -0.071 0.000 2.057 329 K HA -0.049 4.272 4.320 0.000 0.000 0.206 329 K C 2.064 178.600 176.600 -0.106 0.000 1.050 329 K CA 1.097 57.343 56.287 -0.068 0.000 0.935 329 K CB -0.731 31.735 32.500 -0.056 0.000 0.715 329 K HN 0.164 nan 8.250 nan 0.000 0.439 330 L N 0.806 121.906 121.223 -0.205 0.000 2.083 330 L HA -0.185 4.155 4.340 0.000 0.000 0.209 330 L C 2.314 179.111 176.870 -0.121 0.000 1.083 330 L CA 0.814 55.506 54.840 -0.247 0.000 0.752 330 L CB -0.446 41.360 42.059 -0.422 0.000 0.899 330 L HN -0.003 nan 8.230 nan 0.000 0.433 331 V N -1.029 118.840 119.914 -0.076 0.000 2.358 331 V HA -0.244 3.876 4.120 0.000 0.000 0.246 331 V C 2.510 178.651 176.094 0.079 0.000 1.047 331 V CA 1.955 64.267 62.300 0.020 0.000 1.035 331 V CB -0.286 31.542 31.823 0.008 0.000 0.658 331 V HN 0.388 nan 8.190 nan 0.000 0.452 332 S N -0.439 115.270 115.700 0.014 0.000 2.383 332 S HA -0.183 4.287 4.470 0.000 0.000 0.227 332 S C 1.874 176.471 174.600 -0.004 0.000 1.026 332 S CA 1.267 59.469 58.200 0.004 0.000 0.981 332 S CB -0.264 62.931 63.200 -0.008 0.000 0.818 332 S HN 0.681 nan 8.310 nan 0.000 0.472 333 E N -0.025 120.172 120.200 -0.006 0.000 2.150 333 E HA -0.164 4.186 4.350 0.000 0.000 0.193 333 E C 1.780 178.381 176.600 0.002 0.000 0.985 333 E CA 0.985 57.378 56.400 -0.012 0.000 0.814 333 E CB -0.194 29.488 29.700 -0.030 0.000 0.752 333 E HN 0.686 nan 8.360 nan 0.000 0.466 334 Y N 1.187 121.432 120.300 -0.092 0.000 2.220 334 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 334 Y C 2.096 177.967 175.900 -0.048 0.000 1.129 334 Y CA 1.285 59.340 58.100 -0.075 0.000 1.161 334 Y CB -0.078 38.335 38.460 -0.079 0.000 0.997 334 Y HN -0.092 nan 8.280 nan 0.000 0.522 335 M N -0.350 119.097 119.600 -0.255 0.000 2.213 335 M HA -0.142 4.338 4.480 0.000 0.000 0.263 335 M C 1.941 178.102 176.300 -0.232 0.000 1.062 335 M CA 1.407 56.513 55.300 -0.324 0.000 1.105 335 M CB -1.269 31.257 32.600 -0.124 0.000 1.385 335 M HN 0.233 nan 8.290 nan 0.000 0.417 336 S N -0.131 115.484 115.700 -0.142 0.000 2.603 336 S HA 0.035 4.505 4.470 0.000 0.000 0.220 336 S C 0.675 175.215 174.600 -0.100 0.000 0.967 336 S CA 0.127 58.269 58.200 -0.096 0.000 0.920 336 S CB 0.055 63.225 63.200 -0.051 0.000 0.773 336 S HN 0.330 nan 8.310 nan 0.000 0.529 337 K N 0.267 120.581 120.400 -0.143 0.000 3.341 337 K HA -0.194 4.126 4.320 0.000 0.000 0.305 337 K C 0.930 177.501 176.600 -0.049 0.000 1.270 337 K CA 1.025 57.248 56.287 -0.108 0.000 0.897 337 K CB -1.586 30.857 32.500 -0.095 0.000 1.264 337 K HN 0.383 nan 8.250 nan 0.000 0.468 338 K N 0.813 121.191 120.400 -0.035 0.000 2.155 338 K HA 0.026 4.346 4.320 0.000 0.000 0.203 338 K C 0.899 177.492 176.600 -0.013 0.000 1.052 338 K CA 1.339 57.620 56.287 -0.008 0.000 0.948 338 K CB 0.162 32.666 32.500 0.007 0.000 0.728 338 K HN 0.508 nan 8.250 nan 0.000 0.448 339 I N -2.300 118.254 120.570 -0.025 0.000 3.002 339 I HA 0.413 4.583 4.170 0.000 0.000 0.310 339 I C -1.398 174.783 176.117 0.106 0.000 1.087 339 I CA -1.301 59.974 61.300 -0.041 0.000 1.017 339 I CB 2.145 39.991 38.000 -0.256 0.000 1.226 339 I HN -0.274 nan 8.210 nan 0.000 0.443 340 K N 2.140 122.655 120.400 0.193 0.000 2.123 340 K HA 0.656 4.976 4.320 0.000 0.000 0.259 340 K C -0.376 176.501 176.600 0.462 0.000 0.960 340 K CA -0.721 55.756 56.287 0.316 0.000 0.872 340 K CB 2.660 35.314 32.500 0.257 0.000 1.079 340 K HN 0.554 nan 8.250 nan 0.000 0.440 341 V N 0.622 120.780 119.914 0.407 0.000 3.415 341 V HA -0.103 4.017 4.120 0.000 0.000 0.204 341 V C 0.738 177.023 176.094 0.318 0.000 1.365 341 V CA 0.331 62.778 62.300 0.245 0.000 1.310 341 V CB -0.035 31.553 31.823 -0.392 0.000 1.231 341 V HN 0.676 nan 8.190 nan 0.000 0.538 342 D N 1.260 121.797 120.400 0.228 0.000 2.172 342 D HA -0.222 4.418 4.640 0.000 0.000 0.196 342 D C 1.838 178.225 176.300 0.145 0.000 0.999 342 D CA 1.695 55.792 54.000 0.163 0.000 0.856 342 D CB -0.105 40.784 40.800 0.150 0.000 0.934 342 D HN 0.467 nan 8.370 nan 0.000 0.453 343 E N -0.827 119.449 120.200 0.127 0.000 2.333 343 E HA -0.104 4.247 4.350 0.000 0.000 0.198 343 E C 1.404 178.031 176.600 0.045 0.000 1.007 343 E CA 0.452 56.849 56.400 -0.005 0.000 0.845 343 E CB -0.273 29.275 29.700 -0.253 0.000 0.766 343 E HN 0.434 nan 8.360 nan 0.000 0.507 344 F N -0.487 119.570 119.950 0.178 0.000 2.664 344 F HA 0.047 4.574 4.527 0.000 0.000 0.296 344 F C 0.569 176.396 175.800 0.045 0.000 1.125 344 F CA -0.047 58.029 58.000 0.126 0.000 1.444 344 F CB 0.400 39.439 39.000 0.064 0.000 1.114 344 F HN -0.250 nan 8.300 nan 0.000 0.576 345 V N 1.436 121.458 119.914 0.179 0.000 2.405 345 V HA 0.048 4.168 4.120 0.000 0.000 0.264 345 V C 1.064 177.154 176.094 -0.006 0.000 1.048 345 V CA 0.552 62.900 62.300 0.079 0.000 0.966 345 V CB 0.493 32.350 31.823 0.057 0.000 1.015 345 V HN 0.393 nan 8.190 nan 0.000 0.477 346 T N 0.571 115.081 114.554 -0.073 0.000 2.990 346 T HA 0.255 4.605 4.350 0.000 0.000 0.250 346 T C 0.368 174.690 174.700 -0.630 0.000 1.041 346 T CA 0.216 62.128 62.100 -0.312 0.000 1.010 346 T CB 0.018 68.690 68.868 -0.326 0.000 1.003 346 T HN 0.689 nan 8.240 nan 0.000 0.499 347 H N 0.159 119.243 119.070 0.024 0.000 3.046 347 H HA 0.576 5.132 4.556 0.000 0.000 0.363 347 H C -1.217 174.113 175.328 0.004 0.000 1.203 347 H CA -0.983 55.072 56.048 0.011 0.000 1.169 347 H CB 1.351 31.114 29.762 0.002 0.000 1.851 347 H HN -0.011 nan 8.280 nan 0.000 0.546 348 N N 2.283 121.063 118.700 0.133 0.000 2.296 348 N HA 0.488 5.228 4.740 0.000 0.000 0.294 348 N C -1.321 174.221 175.510 0.053 0.000 1.033 348 N CA -0.447 52.644 53.050 0.069 0.000 0.839 348 N CB 2.506 41.021 38.487 0.047 0.000 1.395 348 N HN 0.348 nan 8.380 nan 0.000 0.479 349 L N 0.508 121.750 121.223 0.032 0.000 2.376 349 L HA 0.474 4.814 4.340 0.000 0.000 0.258 349 L C 0.560 177.447 176.870 0.029 0.000 1.013 349 L CA -0.873 53.978 54.840 0.018 0.000 0.822 349 L CB 2.059 44.112 42.059 -0.009 0.000 1.388 349 L HN 0.511 nan 8.230 nan 0.000 0.413 350 S N -0.366 115.353 115.700 0.033 0.000 2.645 350 S HA 0.242 4.712 4.470 0.000 0.000 0.266 350 S C 0.802 175.471 174.600 0.114 0.000 1.258 350 S CA -0.406 57.834 58.200 0.066 0.000 0.990 350 S CB 0.791 64.023 63.200 0.052 0.000 0.967 350 S HN 0.511 nan 8.310 nan 0.000 0.556 351 F N 1.390 121.312 119.950 -0.046 0.000 2.161 351 F HA -0.092 4.435 4.527 0.000 0.000 0.300 351 F C 1.696 177.459 175.800 -0.062 0.000 1.089 351 F CA 1.598 59.561 58.000 -0.062 0.000 1.282 351 F CB -0.772 38.202 39.000 -0.044 0.000 1.010 351 F HN 0.612 nan 8.300 nan 0.000 0.485 352 D N 0.003 120.377 120.400 -0.043 0.000 2.178 352 D HA -0.139 4.501 4.640 0.000 0.000 0.202 352 D C 1.615 177.835 176.300 -0.133 0.000 0.974 352 D CA 1.163 55.079 54.000 -0.141 0.000 0.841 352 D CB -0.351 40.416 40.800 -0.054 0.000 0.953 352 D HN 0.503 nan 8.370 nan 0.000 0.478 353 E N 0.384 120.535 120.200 -0.081 0.000 2.445 353 E HA 0.070 4.420 4.350 0.000 0.000 0.189 353 E C 1.841 178.381 176.600 -0.099 0.000 1.069 353 E CA -0.334 56.022 56.400 -0.074 0.000 0.871 353 E CB 0.223 29.896 29.700 -0.044 0.000 0.991 353 E HN 0.275 nan 8.360 nan 0.000 0.481 354 I N 1.678 122.154 120.570 -0.157 0.000 2.300 354 I HA -0.369 3.801 4.170 0.000 0.000 0.252 354 I C 1.669 177.712 176.117 -0.123 0.000 1.119 354 I CA 1.190 62.372 61.300 -0.197 0.000 1.384 354 I CB 0.044 37.834 38.000 -0.350 0.000 1.062 354 I HN 0.189 nan 8.210 nan 0.000 0.426 355 N N 0.831 119.498 118.700 -0.054 0.000 2.289 355 N HA -0.235 4.505 4.740 0.000 0.000 0.184 355 N C 1.722 177.272 175.510 0.067 0.000 1.016 355 N CA 0.983 54.080 53.050 0.079 0.000 0.872 355 N CB -0.222 38.269 38.487 0.007 0.000 0.973 355 N HN 0.483 nan 8.380 nan 0.000 0.433 356 K N 1.201 121.585 120.400 -0.026 0.000 2.283 356 K HA -0.005 4.315 4.320 0.000 0.000 0.202 356 K C 1.900 178.455 176.600 -0.076 0.000 1.048 356 K CA 0.784 57.042 56.287 -0.048 0.000 0.948 356 K CB 0.058 32.516 32.500 -0.071 0.000 0.742 356 K HN 0.038 nan 8.250 nan 0.000 0.458 357 A N 0.727 123.469 122.820 -0.131 0.000 1.883 357 A HA -0.155 4.165 4.320 0.000 0.000 0.217 357 A C 1.811 179.258 177.584 -0.229 0.000 1.186 357 A CA 1.369 53.270 52.037 -0.228 0.000 0.624 357 A CB -0.772 18.000 19.000 -0.379 0.000 0.822 357 A HN 0.341 nan 8.150 nan 0.000 0.444 358 F N 0.183 120.115 119.950 -0.030 0.000 2.134 358 F HA -0.111 4.416 4.527 0.000 0.000 0.299 358 F C 2.429 178.221 175.800 -0.014 0.000 1.097 358 F CA 1.706 59.714 58.000 0.014 0.000 1.264 358 F CB -0.509 38.470 39.000 -0.035 0.000 1.001 358 F HN 0.312 nan 8.300 nan 0.000 0.479 359 E N 0.280 120.526 120.200 0.077 0.000 2.077 359 E HA -0.191 4.159 4.350 0.000 0.000 0.193 359 E C 2.252 178.881 176.600 0.049 0.000 0.989 359 E CA 1.213 57.613 56.400 -0.000 0.000 0.800 359 E CB -0.376 29.306 29.700 -0.028 0.000 0.746 359 E HN 0.384 nan 8.360 nan 0.000 0.452 360 L N 0.347 121.570 121.223 -0.000 0.000 2.131 360 L HA -0.153 4.187 4.340 0.000 0.000 0.210 360 L C 2.604 179.527 176.870 0.087 0.000 1.092 360 L CA 0.747 55.573 54.840 -0.022 0.000 0.759 360 L CB -0.284 41.678 42.059 -0.161 0.000 0.903 360 L HN 0.243 nan 8.230 nan 0.000 0.435 361 M N -0.723 118.959 119.600 0.136 0.000 2.117 361 M HA -0.219 4.261 4.480 0.000 0.000 0.262 361 M C 2.259 178.735 176.300 0.294 0.000 1.065 361 M CA 1.786 57.194 55.300 0.180 0.000 1.114 361 M CB -0.140 32.545 32.600 0.143 0.000 1.361 361 M HN 0.265 nan 8.290 nan 0.000 0.408 362 H N -0.913 118.246 119.070 0.149 0.000 2.462 362 H HA 0.047 4.603 4.556 0.000 0.000 0.292 362 H C 2.134 177.525 175.328 0.104 0.000 1.049 362 H CA 1.485 57.621 56.048 0.147 0.000 1.334 362 H CB -0.279 29.558 29.762 0.125 0.000 1.404 362 H HN 0.351 nan 8.280 nan 0.000 0.544 363 S N -0.979 114.844 115.700 0.205 0.000 2.453 363 S HA 0.016 4.486 4.470 0.000 0.000 0.231 363 S C 1.946 176.612 174.600 0.110 0.000 1.005 363 S CA 0.824 59.098 58.200 0.125 0.000 0.949 363 S CB -0.274 62.976 63.200 0.082 0.000 0.774 363 S HN 0.788 nan 8.310 nan 0.000 0.510 364 G N 1.528 110.407 108.800 0.132 0.000 2.189 364 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 364 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 364 G C 0.440 175.407 174.900 0.111 0.000 0.975 364 G CA 0.370 45.541 45.100 0.117 0.000 0.644 364 G HN 0.412 nan 8.290 nan 0.000 0.537 365 K N 0.567 121.040 120.400 0.121 0.000 2.862 365 K HA 0.448 4.768 4.320 0.000 0.000 0.229 365 K C 0.381 177.121 176.600 0.233 0.000 1.107 365 K CA 0.592 56.966 56.287 0.145 0.000 1.222 365 K CB 0.507 33.087 32.500 0.133 0.000 1.067 365 K HN 0.398 nan 8.250 nan 0.000 0.464 366 S N 0.044 115.856 115.700 0.187 0.000 2.537 366 S HA 0.464 4.934 4.470 0.000 0.000 0.271 366 S C 0.206 174.889 174.600 0.137 0.000 1.148 366 S CA -0.690 57.633 58.200 0.205 0.000 0.868 366 S CB 0.903 64.243 63.200 0.232 0.000 1.115 366 S HN -0.035 nan 8.310 nan 0.000 0.461 367 I N 1.912 122.550 120.570 0.113 0.000 3.196 367 I HA 0.469 4.640 4.170 0.000 0.000 0.248 367 I C 0.463 176.645 176.117 0.109 0.000 1.105 367 I CA 0.623 61.993 61.300 0.117 0.000 1.482 367 I CB -0.251 37.821 38.000 0.119 0.000 1.400 367 I HN 0.495 nan 8.210 nan 0.000 0.464 368 R N 0.436 120.998 120.500 0.105 0.000 2.584 368 R HA 0.441 4.781 4.340 0.000 0.000 0.276 368 R C -1.225 175.119 176.300 0.073 0.000 1.046 368 R CA -0.305 55.839 56.100 0.074 0.000 0.906 368 R CB 2.036 32.387 30.300 0.085 0.000 1.215 368 R HN 0.006 nan 8.270 nan 0.000 0.449 369 T N 1.895 116.477 114.554 0.046 0.000 2.770 369 T HA 0.370 4.720 4.350 0.000 0.000 0.283 369 T C -0.080 174.629 174.700 0.016 0.000 0.988 369 T CA -0.476 61.659 62.100 0.057 0.000 0.957 369 T CB 1.706 70.589 68.868 0.026 0.000 0.930 369 T HN 0.111 nan 8.240 nan 0.000 0.443 370 V N 4.452 124.383 119.914 0.028 0.000 2.407 370 V HA 0.324 4.444 4.120 0.000 0.000 0.278 370 V C 0.094 176.196 176.094 0.014 0.000 1.037 370 V CA -0.663 61.645 62.300 0.014 0.000 0.900 370 V CB 1.500 33.331 31.823 0.013 0.000 0.983 370 V HN 0.687 nan 8.190 nan 0.000 0.459 371 V N 5.758 125.678 119.914 0.011 0.000 2.350 371 V HA 0.309 4.429 4.120 0.000 0.000 0.276 371 V C 0.411 176.519 176.094 0.022 0.000 1.028 371 V CA -0.780 61.534 62.300 0.024 0.000 0.860 371 V CB 1.349 33.191 31.823 0.031 0.000 0.990 371 V HN 0.800 nan 8.190 nan 0.000 0.453 372 K N 5.812 126.224 120.400 0.020 0.000 2.349 372 K HA 0.251 4.572 4.320 0.000 0.000 0.288 372 K C -0.061 176.520 176.600 -0.031 0.000 1.058 372 K CA -0.531 55.751 56.287 -0.009 0.000 0.953 372 K CB 0.558 33.058 32.500 0.000 0.000 0.997 372 K HN 0.420 nan 8.250 nan 0.000 0.477 373 I N 0.000 120.487 120.570 -0.139 0.000 2.984 373 I HA 0.000 4.170 4.170 0.000 0.000 0.288 373 I CA 0.000 61.104 61.300 -0.326 0.000 1.566 373 I CB 0.000 37.726 38.000 -0.457 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494