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 1p8r_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDESMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.670 176.600 0.116 0.000 0.988 6 K CA 0.000 56.325 56.287 0.064 0.000 0.838 6 K CB 0.000 32.566 32.500 0.109 0.000 1.064 7 P HA 0.520 nan 4.420 nan 0.000 0.283 7 P C -0.733 176.565 177.300 -0.003 0.000 1.271 7 P CA -0.744 62.388 63.100 0.053 0.000 0.841 7 P CB 1.016 32.725 31.700 0.016 0.000 1.122 8 I N 0.916 121.426 120.570 -0.100 0.000 2.412 8 I HA 0.376 4.598 4.170 0.087 0.000 0.296 8 I C 0.316 176.348 176.117 -0.141 0.000 0.987 8 I CA -0.728 60.425 61.300 -0.246 0.000 1.180 8 I CB 1.134 38.803 38.000 -0.552 0.000 1.340 8 I HN 0.493 nan 8.210 nan 0.000 0.455 9 E N 5.484 125.620 120.200 -0.106 0.000 2.220 9 E HA 0.506 4.908 4.350 0.087 0.000 0.256 9 E C -1.392 175.188 176.600 -0.035 0.000 0.881 9 E CA -0.475 55.900 56.400 -0.042 0.000 0.766 9 E CB 1.038 30.734 29.700 -0.007 0.000 1.187 9 E HN 0.322 nan 8.360 nan 0.000 0.419 10 I N 5.239 125.799 120.570 -0.017 0.000 2.428 10 I HA 0.305 4.528 4.170 0.087 0.000 0.289 10 I C -0.203 175.931 176.117 0.029 0.000 1.019 10 I CA -0.104 61.197 61.300 0.001 0.000 1.351 10 I CB 0.964 38.965 38.000 0.001 0.000 1.412 10 I HN 0.592 nan 8.210 nan 0.000 0.513 11 I N 5.228 125.807 120.570 0.014 0.000 2.468 11 I HA 0.402 4.624 4.170 0.087 0.000 0.285 11 I C 0.403 176.536 176.117 0.027 0.000 1.039 11 I CA -0.596 60.700 61.300 -0.007 0.000 1.074 11 I CB 1.762 39.717 38.000 -0.076 0.000 1.228 11 I HN 0.662 nan 8.210 nan 0.000 0.436 12 G N 4.380 113.203 108.800 0.038 0.000 2.355 12 G HA2 0.534 4.546 3.960 0.087 0.000 0.276 12 G HA3 0.534 4.546 3.960 0.087 0.000 0.276 12 G C -0.048 174.915 174.900 0.105 0.000 1.198 12 G CA -0.274 44.865 45.100 0.066 0.000 0.876 12 G HN 0.759 nan 8.290 nan 0.000 0.478 13 A N 4.980 127.916 122.820 0.193 0.000 3.204 13 A HA 0.588 4.960 4.320 0.087 0.000 0.327 13 A C -2.120 175.720 177.584 0.427 0.000 0.998 13 A CA -1.257 51.013 52.037 0.387 0.000 0.891 13 A CB 0.951 20.123 19.000 0.286 0.000 1.061 13 A HN 0.488 nan 8.150 nan 0.000 0.478 14 P HA 0.163 nan 4.420 nan 0.000 0.249 14 P C -0.956 176.616 177.300 0.452 0.000 1.737 14 P CA 0.402 63.705 63.100 0.339 0.000 1.128 14 P CB -0.440 31.404 31.700 0.240 0.000 1.942 15 F N 2.369 122.385 119.950 0.109 0.000 2.532 15 F HA 0.411 4.989 4.527 0.086 0.000 0.321 15 F C 0.945 176.726 175.800 -0.033 0.000 1.089 15 F CA -0.510 57.453 58.000 -0.062 0.000 0.926 15 F CB 2.269 41.066 39.000 -0.339 0.000 1.168 15 F HN 0.112 nan 8.300 nan 0.000 0.459 16 S N 1.494 116.856 115.700 -0.564 0.000 2.817 16 S HA 0.174 4.696 4.470 0.087 0.000 0.262 16 S C 0.852 175.130 174.600 -0.538 0.000 1.051 16 S CA -0.379 57.587 58.200 -0.389 0.000 1.185 16 S CB 0.041 63.115 63.200 -0.210 0.000 1.152 16 S HN 0.542 nan 8.310 nan 0.000 0.653 17 K N 2.114 121.889 120.400 -1.043 0.000 2.504 17 K HA 0.266 4.638 4.320 0.087 0.000 0.195 17 K C 1.743 178.166 176.600 -0.295 0.000 1.036 17 K CA 0.852 56.750 56.287 -0.649 0.000 0.984 17 K CB -0.690 31.385 32.500 -0.709 0.000 0.788 17 K HN 0.542 nan 8.250 nan 0.000 0.488 18 G N 0.105 108.780 108.800 -0.208 0.000 2.744 18 G HA2 -0.077 3.935 3.960 0.087 0.000 0.211 18 G HA3 -0.077 3.935 3.960 0.087 0.000 0.211 18 G C 0.091 174.866 174.900 -0.209 0.000 1.143 18 G CA 0.287 45.380 45.100 -0.011 0.000 0.788 18 G HN 0.393 nan 8.290 nan 0.000 0.534 19 Q N -1.883 117.736 119.800 -0.302 0.000 2.737 19 Q HA 0.445 4.837 4.340 0.087 0.000 0.307 19 Q C -2.514 173.343 176.000 -0.239 0.000 0.905 19 Q CA -1.322 54.225 55.803 -0.427 0.000 0.753 19 Q CB 1.228 29.539 28.738 -0.712 0.000 1.463 19 Q HN -0.078 nan 8.270 nan 0.000 0.455 20 P HA 0.016 nan 4.420 nan 0.000 0.220 20 P C -0.492 176.754 177.300 -0.090 0.000 1.154 20 P CA 0.605 63.638 63.100 -0.113 0.000 0.830 20 P CB 0.412 32.065 31.700 -0.078 0.000 0.803 21 R N 1.093 121.546 120.500 -0.079 0.000 2.351 21 R HA 0.379 4.771 4.340 0.087 0.000 0.318 21 R C 1.027 177.294 176.300 -0.054 0.000 1.055 21 R CA -0.120 55.950 56.100 -0.049 0.000 0.968 21 R CB 0.233 30.520 30.300 -0.022 0.000 0.974 21 R HN 0.127 nan 8.270 nan 0.000 0.439 22 G N 0.338 109.111 108.800 -0.046 0.000 2.562 22 G HA2 0.428 4.440 3.960 0.087 0.000 0.275 22 G HA3 0.428 4.440 3.960 0.087 0.000 0.275 22 G C 0.781 175.670 174.900 -0.018 0.000 1.196 22 G CA 0.169 45.242 45.100 -0.045 0.000 0.908 22 G HN 0.672 nan 8.290 nan 0.000 0.524 23 G N -1.981 106.815 108.800 -0.006 0.000 2.339 23 G HA2 -0.260 3.753 3.960 0.087 0.000 0.209 23 G HA3 -0.260 3.753 3.960 0.087 0.000 0.209 23 G C 1.270 176.185 174.900 0.025 0.000 1.015 23 G CA 0.699 45.806 45.100 0.012 0.000 0.635 23 G HN 1.207 nan 8.290 nan 0.000 0.499 24 V N 3.244 123.173 119.914 0.024 0.000 2.759 24 V HA -0.041 4.131 4.120 0.087 0.000 0.256 24 V C 2.571 178.703 176.094 0.064 0.000 1.080 24 V CA 2.350 64.678 62.300 0.046 0.000 1.101 24 V CB -0.211 31.641 31.823 0.047 0.000 0.698 24 V HN 0.736 nan 8.190 nan 0.000 0.477 25 E N 1.324 121.558 120.200 0.056 0.000 2.516 25 E HA -0.190 4.213 4.350 0.087 0.000 0.199 25 E C 1.475 178.129 176.600 0.090 0.000 1.069 25 E CA 0.855 57.312 56.400 0.095 0.000 0.876 25 E CB -0.235 29.518 29.700 0.089 0.000 0.843 25 E HN 0.584 nan 8.360 nan 0.000 0.530 26 K N 0.312 120.751 120.400 0.065 0.000 2.374 26 K HA 0.168 4.541 4.320 0.087 0.000 0.196 26 K C 1.862 178.496 176.600 0.057 0.000 1.023 26 K CA 0.392 56.712 56.287 0.056 0.000 1.103 26 K CB 0.390 32.914 32.500 0.041 0.000 0.848 26 K HN 0.212 nan 8.250 nan 0.000 0.528 27 G N 2.915 111.755 108.800 0.066 0.000 2.446 27 G HA2 -0.188 3.825 3.960 0.087 0.000 0.217 27 G HA3 -0.188 3.825 3.960 0.087 0.000 0.217 27 G C -1.077 173.860 174.900 0.060 0.000 1.168 27 G CA 0.645 45.783 45.100 0.063 0.000 0.771 27 G HN 0.189 nan 8.290 nan 0.000 0.551 28 P HA -0.085 nan 4.420 nan 0.000 0.215 28 P C 2.261 179.590 177.300 0.047 0.000 1.157 28 P CA 2.199 65.338 63.100 0.063 0.000 0.874 28 P CB -0.159 31.588 31.700 0.079 0.000 0.790 29 A N -0.350 122.498 122.820 0.046 0.000 1.930 29 A HA -0.084 4.288 4.320 0.087 0.000 0.217 29 A C 2.299 179.901 177.584 0.030 0.000 1.175 29 A CA 1.992 54.050 52.037 0.035 0.000 0.627 29 A CB -1.603 17.417 19.000 0.034 0.000 0.815 29 A HN 0.182 nan 8.150 nan 0.000 0.443 30 A N -0.130 122.710 122.820 0.033 0.000 1.877 30 A HA -0.054 4.318 4.320 0.087 0.000 0.216 30 A C 2.156 179.756 177.584 0.027 0.000 1.186 30 A CA 1.495 53.550 52.037 0.029 0.000 0.620 30 A CB -0.649 18.370 19.000 0.033 0.000 0.822 30 A HN 0.464 nan 8.150 nan 0.000 0.443 31 L N -0.970 120.270 121.223 0.029 0.000 2.079 31 L HA -0.212 4.180 4.340 0.087 0.000 0.210 31 L C 2.881 179.763 176.870 0.021 0.000 1.081 31 L CA 1.481 56.335 54.840 0.024 0.000 0.752 31 L CB -0.424 41.651 42.059 0.027 0.000 0.896 31 L HN 0.360 nan 8.230 nan 0.000 0.433 32 R N -0.299 120.214 120.500 0.022 0.000 2.115 32 R HA -0.148 4.244 4.340 0.087 0.000 0.226 32 R C 2.261 178.569 176.300 0.014 0.000 1.100 32 R CA 0.859 56.969 56.100 0.017 0.000 0.980 32 R CB -0.167 30.144 30.300 0.017 0.000 0.875 32 R HN 0.117 nan 8.270 nan 0.000 0.445 33 K N 1.341 121.751 120.400 0.016 0.000 2.026 33 K HA -0.069 4.304 4.320 0.087 0.000 0.208 33 K C 1.776 178.384 176.600 0.013 0.000 1.048 33 K CA 1.611 57.906 56.287 0.014 0.000 0.929 33 K CB -0.290 32.220 32.500 0.016 0.000 0.713 33 K HN 0.128 nan 8.250 nan 0.000 0.439 34 A N -0.487 122.342 122.820 0.015 0.000 2.225 34 A HA 0.134 4.506 4.320 0.087 0.000 0.215 34 A C 1.285 178.876 177.584 0.012 0.000 1.164 34 A CA 1.161 53.206 52.037 0.014 0.000 0.710 34 A CB -0.845 18.165 19.000 0.016 0.000 0.780 34 A HN 0.582 nan 8.150 nan 0.000 0.473 35 G N -1.640 107.167 108.800 0.010 0.000 2.142 35 G HA2 -0.207 3.805 3.960 0.087 0.000 0.225 35 G HA3 -0.207 3.805 3.960 0.087 0.000 0.225 35 G C 0.600 175.504 174.900 0.008 0.000 1.015 35 G CA 0.498 45.603 45.100 0.008 0.000 0.716 35 G HN 0.933 nan 8.290 nan 0.000 0.508 36 L N 0.346 121.575 121.223 0.009 0.000 1.990 36 L HA -0.035 4.357 4.340 0.087 0.000 0.213 36 L C 2.770 179.642 176.870 0.004 0.000 1.072 36 L CA 3.020 57.866 54.840 0.010 0.000 0.755 36 L CB -0.811 41.256 42.059 0.014 0.000 0.889 36 L HN 0.344 nan 8.230 nan 0.000 0.432 37 V N -0.184 119.730 119.914 -0.001 0.000 2.295 37 V HA -0.277 3.895 4.120 0.087 0.000 0.246 37 V C 2.599 178.686 176.094 -0.011 0.000 1.049 37 V CA 1.920 64.213 62.300 -0.011 0.000 1.024 37 V CB -0.764 31.053 31.823 -0.010 0.000 0.648 37 V HN 0.445 nan 8.190 nan 0.000 0.447 38 E N 0.480 120.677 120.200 -0.005 0.000 2.058 38 E HA -0.215 4.187 4.350 0.087 0.000 0.194 38 E C 2.182 178.781 176.600 -0.001 0.000 0.997 38 E CA 1.345 57.743 56.400 -0.003 0.000 0.801 38 E CB -0.361 29.339 29.700 -0.000 0.000 0.746 38 E HN 0.560 nan 8.360 nan 0.000 0.450 39 K N 0.105 120.506 120.400 0.003 0.000 2.211 39 K HA -0.027 4.345 4.320 0.087 0.000 0.203 39 K C 2.052 178.657 176.600 0.009 0.000 1.050 39 K CA 0.690 56.981 56.287 0.007 0.000 0.945 39 K CB -0.086 32.420 32.500 0.010 0.000 0.732 39 K HN 0.109 nan 8.250 nan 0.000 0.451 40 L N 0.860 122.084 121.223 0.001 0.000 2.217 40 L HA -0.120 4.272 4.340 0.087 0.000 0.211 40 L C 1.850 178.713 176.870 -0.011 0.000 1.107 40 L CA 1.086 55.920 54.840 -0.010 0.000 0.783 40 L CB -0.048 41.979 42.059 -0.052 0.000 0.919 40 L HN 0.111 nan 8.230 nan 0.000 0.442 41 K N -0.160 120.234 120.400 -0.010 0.000 2.432 41 K HA -0.084 4.289 4.320 0.087 0.000 0.196 41 K C 1.337 177.940 176.600 0.005 0.000 1.038 41 K CA 0.543 56.827 56.287 -0.006 0.000 0.986 41 K CB 0.128 32.622 32.500 -0.010 0.000 0.782 41 K HN 0.359 nan 8.250 nan 0.000 0.485 42 E N 0.902 121.108 120.200 0.009 0.000 2.502 42 E HA -0.047 4.355 4.350 0.087 0.000 0.194 42 E C 0.548 177.159 176.600 0.018 0.000 1.062 42 E CA 0.414 56.820 56.400 0.010 0.000 0.867 42 E CB 0.233 29.939 29.700 0.009 0.000 0.888 42 E HN 0.318 nan 8.360 nan 0.000 0.510 43 T N -1.797 112.780 114.554 0.038 0.000 2.884 43 T HA 0.093 4.495 4.350 0.087 0.000 0.277 43 T C 1.215 175.950 174.700 0.058 0.000 0.976 43 T CA -0.742 61.400 62.100 0.071 0.000 0.956 43 T CB 1.419 70.385 68.868 0.163 0.000 1.113 43 T HN 0.080 nan 8.240 nan 0.000 0.554 44 E N -0.631 119.590 120.200 0.034 0.000 2.265 44 E HA -0.112 4.290 4.350 0.087 0.000 0.196 44 E C -0.465 176.035 176.600 -0.165 0.000 0.996 44 E CA 0.620 56.961 56.400 -0.099 0.000 0.832 44 E CB -0.479 29.106 29.700 -0.192 0.000 0.756 44 E HN 0.691 nan 8.360 nan 0.000 0.491 45 Y N 1.525 121.803 120.300 -0.037 0.000 2.304 45 Y HA 0.176 4.778 4.550 0.087 0.000 0.327 45 Y C 0.769 176.614 175.900 -0.092 0.000 1.209 45 Y CA -0.941 57.112 58.100 -0.079 0.000 1.299 45 Y CB 0.465 38.824 38.460 -0.169 0.000 1.249 45 Y HN -0.071 nan 8.280 nan 0.000 0.519 46 N N 1.359 120.097 118.700 0.065 0.000 2.472 46 N HA 0.295 5.087 4.740 0.087 0.000 0.277 46 N C -1.627 173.877 175.510 -0.010 0.000 1.081 46 N CA -0.032 53.025 53.050 0.012 0.000 0.973 46 N CB 1.051 39.537 38.487 -0.001 0.000 1.105 46 N HN 0.384 nan 8.380 nan 0.000 0.470 47 V N 4.043 123.937 119.914 -0.033 0.000 2.417 47 V HA 0.467 4.639 4.120 0.087 0.000 0.291 47 V C 0.317 176.383 176.094 -0.046 0.000 1.024 47 V CA -0.817 61.443 62.300 -0.067 0.000 0.861 47 V CB 1.577 33.350 31.823 -0.083 0.000 0.985 47 V HN 0.604 nan 8.190 nan 0.000 0.436 48 R N 2.771 123.243 120.500 -0.046 0.000 2.670 48 R HA 0.460 4.853 4.340 0.087 0.000 0.289 48 R C -1.457 174.835 176.300 -0.014 0.000 0.965 48 R CA -0.586 55.499 56.100 -0.025 0.000 0.899 48 R CB 1.773 32.064 30.300 -0.014 0.000 1.173 48 R HN 0.784 nan 8.270 nan 0.000 0.456 49 D N 2.407 122.802 120.400 -0.007 0.000 2.453 49 D HA 0.064 4.756 4.640 0.087 0.000 0.238 49 D C 0.216 176.533 176.300 0.028 0.000 1.088 49 D CA -0.248 53.760 54.000 0.013 0.000 0.854 49 D CB 0.940 41.740 40.800 -0.001 0.000 1.076 49 D HN 0.700 nan 8.370 nan 0.000 0.533 50 H N 3.599 122.649 119.070 -0.032 0.000 2.524 50 H HA 0.053 4.662 4.556 0.087 0.000 0.282 50 H C 0.986 176.290 175.328 -0.040 0.000 1.016 50 H CA 1.671 57.698 56.048 -0.035 0.000 1.270 50 H CB 0.464 30.206 29.762 -0.034 0.000 1.394 50 H HN 0.760 nan 8.280 nan 0.000 0.568 51 G N 0.680 109.540 108.800 0.099 0.000 2.660 51 G HA2 -0.209 3.803 3.960 0.087 0.000 0.215 51 G HA3 -0.209 3.803 3.960 0.087 0.000 0.215 51 G C -1.248 173.693 174.900 0.069 0.000 1.345 51 G CA -0.121 45.010 45.100 0.052 0.000 0.877 51 G HN 0.370 nan 8.290 nan 0.000 0.549 52 D N 0.550 120.962 120.400 0.021 0.000 2.177 52 D HA 0.515 5.207 4.640 0.087 0.000 0.247 52 D C 1.109 177.343 176.300 -0.110 0.000 1.063 52 D CA -0.301 53.688 54.000 -0.017 0.000 0.867 52 D CB 1.320 42.117 40.800 -0.004 0.000 1.168 52 D HN 0.512 nan 8.370 nan 0.000 0.445 53 L N 0.965 122.035 121.223 -0.255 0.000 2.483 53 L HA 0.220 4.612 4.340 0.087 0.000 0.275 53 L C 0.755 177.214 176.870 -0.684 0.000 1.220 53 L CA -0.295 54.241 54.840 -0.506 0.000 0.833 53 L CB 0.331 41.909 42.059 -0.802 0.000 1.102 53 L HN 0.355 nan 8.230 nan 0.000 0.490 54 A N 3.340 125.852 122.820 -0.515 0.000 2.280 54 A HA 0.570 4.942 4.320 0.087 0.000 0.320 54 A C -0.835 176.541 177.584 -0.348 0.000 1.366 54 A CA -0.404 51.433 52.037 -0.334 0.000 0.938 54 A CB -0.221 18.689 19.000 -0.151 0.000 1.157 54 A HN 0.411 nan 8.150 nan 0.000 0.536 55 F N 2.530 122.502 119.950 0.038 0.000 2.411 55 F HA 0.370 4.949 4.527 0.087 0.000 0.355 55 F C 0.755 176.590 175.800 0.059 0.000 1.117 55 F CA -0.894 57.134 58.000 0.046 0.000 1.139 55 F CB 1.600 40.686 39.000 0.143 0.000 1.120 55 F HN 0.432 nan 8.300 nan 0.000 0.493 56 V N 1.100 121.142 119.914 0.213 0.000 2.415 56 V HA 0.205 4.377 4.120 0.087 0.000 0.267 56 V C 0.268 176.443 176.094 0.135 0.000 1.042 56 V CA -0.784 61.591 62.300 0.125 0.000 1.000 56 V CB 0.537 32.398 31.823 0.064 0.000 1.015 56 V HN 0.676 nan 8.190 nan 0.000 0.478 57 D N 3.742 124.213 120.400 0.118 0.000 2.414 57 D HA 0.162 4.854 4.640 0.087 0.000 0.242 57 D C -0.412 175.928 176.300 0.066 0.000 1.129 57 D CA 0.121 54.179 54.000 0.096 0.000 0.885 57 D CB 1.871 42.712 40.800 0.068 0.000 1.198 57 D HN 0.531 nan 8.370 nan 0.000 0.437 58 V N 6.894 126.843 119.914 0.059 0.000 2.311 58 V HA 0.119 4.291 4.120 0.087 0.000 0.275 58 V C -1.277 174.839 176.094 0.036 0.000 1.022 58 V CA -1.274 61.051 62.300 0.043 0.000 0.830 58 V CB 1.274 33.120 31.823 0.038 0.000 1.012 58 V HN 0.528 nan 8.190 nan 0.000 0.452 59 P HA -0.162 nan 4.420 nan 0.000 0.212 59 P C 0.592 177.909 177.300 0.029 0.000 1.174 59 P CA 1.384 64.501 63.100 0.027 0.000 0.934 59 P CB 0.084 31.798 31.700 0.024 0.000 0.791 60 N N 0.832 119.550 118.700 0.031 0.000 3.303 60 N HA -0.002 4.790 4.740 0.087 0.000 0.304 60 N C -0.342 175.195 175.510 0.046 0.000 1.302 60 N CA 0.202 53.274 53.050 0.036 0.000 1.213 60 N CB -0.470 38.038 38.487 0.035 0.000 1.481 60 N HN 0.106 nan 8.380 nan 0.000 0.546 61 D N 0.600 121.028 120.400 0.047 0.000 2.564 61 D HA 0.127 4.819 4.640 0.087 0.000 0.226 61 D C -0.331 176.011 176.300 0.069 0.000 1.149 61 D CA -0.035 54.001 54.000 0.060 0.000 0.994 61 D CB 0.175 41.008 40.800 0.055 0.000 1.029 61 D HN 0.013 nan 8.370 nan 0.000 0.517 62 S N 2.140 117.887 115.700 0.079 0.000 2.580 62 S HA 0.338 4.860 4.470 0.087 0.000 0.274 62 S C -2.243 172.430 174.600 0.120 0.000 1.329 62 S CA -1.033 57.217 58.200 0.084 0.000 1.036 62 S CB 1.078 64.325 63.200 0.078 0.000 0.919 62 S HN 0.328 nan 8.310 nan 0.000 0.515 63 P HA 0.073 nan 4.420 nan 0.000 0.264 63 P C -0.752 176.661 177.300 0.187 0.000 1.193 63 P CA -0.171 63.010 63.100 0.136 0.000 0.763 63 P CB 0.113 31.860 31.700 0.079 0.000 0.810 64 F N 4.978 124.987 119.950 0.099 0.000 2.405 64 F HA 0.141 4.720 4.527 0.086 0.000 0.358 64 F C 1.311 177.164 175.800 0.089 0.000 1.151 64 F CA 0.311 58.374 58.000 0.106 0.000 1.161 64 F CB -0.556 38.536 39.000 0.153 0.000 1.245 64 F HN 0.541 nan 8.300 nan 0.000 0.545 65 Q N 2.691 122.310 119.800 -0.302 0.000 1.936 65 Q HA -0.363 4.029 4.340 0.087 0.000 0.357 65 Q C 1.286 177.219 176.000 -0.112 0.000 0.853 65 Q CA 2.601 58.227 55.803 -0.296 0.000 0.966 65 Q CB -1.339 27.089 28.738 -0.517 0.000 2.301 65 Q HN 0.737 nan 8.270 nan 0.000 0.757 66 I N 0.342 120.862 120.570 -0.082 0.000 3.081 66 I HA 0.060 4.282 4.170 0.087 0.000 0.274 66 I C 0.753 176.901 176.117 0.052 0.000 1.178 66 I CA 0.026 61.320 61.300 -0.010 0.000 1.460 66 I CB 0.388 38.379 38.000 -0.014 0.000 1.137 66 I HN 0.059 nan 8.210 nan 0.000 0.443 67 V N 3.554 123.535 119.914 0.112 0.000 2.509 67 V HA -0.084 4.088 4.120 0.087 0.000 0.297 67 V C 0.269 176.474 176.094 0.184 0.000 1.014 67 V CA 0.516 62.933 62.300 0.194 0.000 1.127 67 V CB -0.482 31.552 31.823 0.353 0.000 0.925 67 V HN 0.273 nan 8.190 nan 0.000 0.480 68 K N 4.110 124.593 120.400 0.137 0.000 2.098 68 K HA 0.396 4.768 4.320 0.087 0.000 0.258 68 K C 0.610 177.283 176.600 0.121 0.000 0.973 68 K CA -0.727 55.623 56.287 0.105 0.000 0.898 68 K CB 0.532 33.062 32.500 0.049 0.000 1.057 68 K HN 0.681 nan 8.250 nan 0.000 0.447 69 N N 1.208 119.968 118.700 0.099 0.000 2.707 69 N HA -0.149 4.643 4.740 0.087 0.000 0.253 69 N C -1.949 173.655 175.510 0.156 0.000 0.998 69 N CA 0.512 53.618 53.050 0.094 0.000 0.751 69 N CB -0.974 37.535 38.487 0.037 0.000 0.920 69 N HN 0.554 nan 8.380 nan 0.000 0.539 70 P HA -0.166 nan 4.420 nan 0.000 0.217 70 P C 1.208 178.577 177.300 0.116 0.000 1.150 70 P CA 1.317 64.600 63.100 0.304 0.000 0.832 70 P CB 0.174 32.086 31.700 0.352 0.000 0.787 71 R N -0.330 120.206 120.500 0.060 0.000 2.119 71 R HA 0.060 4.452 4.340 0.087 0.000 0.222 71 R C 2.700 178.977 176.300 -0.037 0.000 1.088 71 R CA 1.101 57.187 56.100 -0.024 0.000 0.984 71 R CB -0.699 29.612 30.300 0.018 0.000 0.884 71 R HN 0.165 nan 8.270 nan 0.000 0.447 72 S N 0.554 116.281 115.700 0.044 0.000 2.355 72 S HA -0.089 4.433 4.470 0.087 0.000 0.222 72 S C 2.127 176.824 174.600 0.161 0.000 1.031 72 S CA 1.194 59.464 58.200 0.116 0.000 0.993 72 S CB -0.103 63.186 63.200 0.148 0.000 0.859 72 S HN 0.048 nan 8.310 nan 0.000 0.453 73 V N 1.582 121.615 119.914 0.199 0.000 2.343 73 V HA -0.138 4.034 4.120 0.087 0.000 0.247 73 V C 2.564 178.529 176.094 -0.214 0.000 1.051 73 V CA 1.967 64.378 62.300 0.184 0.000 1.036 73 V CB -1.385 30.645 31.823 0.345 0.000 0.654 73 V HN 0.596 nan 8.190 nan 0.000 0.451 74 G N -0.598 107.814 108.800 -0.647 0.000 2.448 74 G HA2 -0.237 3.775 3.960 0.087 0.000 0.218 74 G HA3 -0.237 3.775 3.960 0.087 0.000 0.218 74 G C 1.602 176.317 174.900 -0.309 0.000 1.135 74 G CA 0.866 45.336 45.100 -1.050 0.000 0.784 74 G HN 0.448 nan 8.290 nan 0.000 0.543 75 K N 1.002 121.240 120.400 -0.271 0.000 2.137 75 K HA 0.316 4.688 4.320 0.087 0.000 0.202 75 K C 2.597 179.041 176.600 -0.260 0.000 1.052 75 K CA 1.171 57.317 56.287 -0.234 0.000 0.961 75 K CB -0.469 31.958 32.500 -0.121 0.000 0.741 75 K HN 0.110 nan 8.250 nan 0.000 0.452 76 A N 0.891 123.525 122.820 -0.309 0.000 1.930 76 A HA -0.101 4.271 4.320 0.087 0.000 0.217 76 A C 1.857 179.212 177.584 -0.382 0.000 1.175 76 A CA 1.535 53.301 52.037 -0.451 0.000 0.627 76 A CB -0.527 17.606 19.000 -1.445 0.000 0.815 76 A HN 0.345 nan 8.150 nan 0.000 0.443 77 N N -0.484 118.018 118.700 -0.329 0.000 2.331 77 N HA -0.123 4.669 4.740 0.087 0.000 0.180 77 N C 1.704 177.003 175.510 -0.352 0.000 1.019 77 N CA 1.264 54.260 53.050 -0.090 0.000 0.881 77 N CB -0.141 38.523 38.487 0.295 0.000 0.972 77 N HN 0.788 nan 8.380 nan 0.000 0.435 78 E N 1.028 120.696 120.200 -0.888 0.000 2.150 78 E HA -0.173 4.229 4.350 0.087 0.000 0.193 78 E C 1.887 178.022 176.600 -0.776 0.000 0.985 78 E CA 0.761 56.111 56.400 -1.750 0.000 0.814 78 E CB 0.131 28.742 29.700 -1.815 0.000 0.752 78 E HN 0.330 nan 8.360 nan 0.000 0.466 79 Q N 0.132 119.679 119.800 -0.421 0.000 2.049 79 Q HA -0.155 4.237 4.340 0.087 0.000 0.198 79 Q C 2.332 178.244 176.000 -0.146 0.000 0.971 79 Q CA 1.092 56.764 55.803 -0.217 0.000 0.833 79 Q CB -0.090 28.592 28.738 -0.093 0.000 0.896 79 Q HN 0.350 nan 8.270 nan 0.000 0.434 80 L N 0.892 122.068 121.223 -0.078 0.000 2.079 80 L HA -0.146 4.246 4.340 0.087 0.000 0.210 80 L C 2.155 179.015 176.870 -0.017 0.000 1.081 80 L CA 2.282 57.112 54.840 -0.016 0.000 0.752 80 L CB -0.950 41.141 42.059 0.052 0.000 0.896 80 L HN 0.278 nan 8.230 nan 0.000 0.433 81 A N -0.376 122.427 122.820 -0.028 0.000 1.858 81 A HA -0.130 4.242 4.320 0.087 0.000 0.216 81 A C 2.487 180.080 177.584 0.016 0.000 1.190 81 A CA 2.094 54.167 52.037 0.060 0.000 0.617 81 A CB -1.366 17.723 19.000 0.149 0.000 0.827 81 A HN 0.584 nan 8.150 nan 0.000 0.443 82 A N -0.682 122.102 122.820 -0.061 0.000 1.948 82 A HA -0.043 4.329 4.320 0.087 0.000 0.220 82 A C 2.236 179.799 177.584 -0.034 0.000 1.177 82 A CA 2.054 54.064 52.037 -0.045 0.000 0.636 82 A CB -0.908 18.040 19.000 -0.087 0.000 0.815 82 A HN 0.427 nan 8.150 nan 0.000 0.449 83 V N -0.699 119.177 119.914 -0.064 0.000 2.283 83 V HA -0.193 3.979 4.120 0.087 0.000 0.243 83 V C 2.540 178.595 176.094 -0.067 0.000 1.039 83 V CA 1.805 64.046 62.300 -0.098 0.000 1.016 83 V CB -0.929 30.762 31.823 -0.220 0.000 0.650 83 V HN 0.352 nan 8.190 nan 0.000 0.449 84 V N 0.687 120.580 119.914 -0.034 0.000 2.332 84 V HA -0.297 3.875 4.120 0.087 0.000 0.248 84 V C 2.743 178.865 176.094 0.046 0.000 1.055 84 V CA 2.148 64.455 62.300 0.012 0.000 1.038 84 V CB -1.257 30.613 31.823 0.077 0.000 0.651 84 V HN 0.562 nan 8.190 nan 0.000 0.450 85 A N -0.256 122.602 122.820 0.062 0.000 1.972 85 A HA -0.251 4.121 4.320 0.087 0.000 0.219 85 A C 2.193 179.803 177.584 0.043 0.000 1.169 85 A CA 2.010 54.091 52.037 0.073 0.000 0.635 85 A CB -0.440 18.603 19.000 0.071 0.000 0.810 85 A HN 0.581 nan 8.150 nan 0.000 0.446 86 E N 0.080 120.296 120.200 0.026 0.000 2.047 86 E HA -0.138 4.264 4.350 0.087 0.000 0.191 86 E C 2.155 178.772 176.600 0.029 0.000 0.987 86 E CA 2.180 58.594 56.400 0.024 0.000 0.799 86 E CB -0.411 29.303 29.700 0.023 0.000 0.752 86 E HN 0.671 nan 8.360 nan 0.000 0.449 87 T N -1.631 112.938 114.554 0.025 0.000 2.904 87 T HA -0.066 4.336 4.350 0.087 0.000 0.267 87 T C 1.697 176.419 174.700 0.037 0.000 1.059 87 T CA 0.649 62.766 62.100 0.028 0.000 1.137 87 T CB -0.143 68.733 68.868 0.013 0.000 0.879 87 T HN 0.016 nan 8.240 nan 0.000 0.467 88 Q N 1.194 121.023 119.800 0.048 0.000 2.172 88 Q HA 0.085 4.477 4.340 0.087 0.000 0.200 88 Q C 2.172 178.214 176.000 0.070 0.000 0.964 88 Q CA 1.109 56.972 55.803 0.100 0.000 0.855 88 Q CB -0.299 28.534 28.738 0.159 0.000 0.918 88 Q HN 0.630 nan 8.270 nan 0.000 0.444 89 K N 0.628 121.048 120.400 0.032 0.000 2.283 89 K HA -0.040 4.332 4.320 0.087 0.000 0.202 89 K C 0.799 177.410 176.600 0.019 0.000 1.048 89 K CA 0.644 56.935 56.287 0.007 0.000 0.948 89 K CB 0.272 32.777 32.500 0.009 0.000 0.742 89 K HN 0.056 nan 8.250 nan 0.000 0.458 90 N N 0.263 118.982 118.700 0.032 0.000 2.251 90 N HA 0.052 4.845 4.740 0.087 0.000 0.217 90 N C -0.141 175.395 175.510 0.043 0.000 1.124 90 N CA 0.732 53.801 53.050 0.032 0.000 0.843 90 N CB 1.188 39.692 38.487 0.029 0.000 1.024 90 N HN 0.330 nan 8.380 nan 0.000 0.501 91 G N 1.859 110.698 108.800 0.065 0.000 2.314 91 G HA2 -0.265 3.747 3.960 0.087 0.000 0.292 91 G HA3 -0.265 3.747 3.960 0.087 0.000 0.292 91 G C 0.111 175.055 174.900 0.074 0.000 1.059 91 G CA 0.954 46.108 45.100 0.089 0.000 0.982 91 G HN 0.447 nan 8.290 nan 0.000 0.505 92 T N -2.151 112.441 114.554 0.063 0.000 2.876 92 T HA 0.716 5.119 4.350 0.087 0.000 0.289 92 T C 0.260 174.969 174.700 0.014 0.000 1.014 92 T CA -1.080 61.041 62.100 0.035 0.000 0.986 92 T CB 2.054 70.932 68.868 0.017 0.000 1.021 92 T HN 0.524 nan 8.240 nan 0.000 0.458 93 I N 3.575 124.143 120.570 -0.004 0.000 2.496 93 I HA 0.251 4.473 4.170 0.087 0.000 0.285 93 I C 1.016 177.098 176.117 -0.058 0.000 1.080 93 I CA -0.359 60.923 61.300 -0.030 0.000 1.404 93 I CB 0.982 38.992 38.000 0.016 0.000 1.403 93 I HN 0.866 nan 8.210 nan 0.000 0.539 94 S N 5.933 121.581 115.700 -0.087 0.000 2.508 94 S HA 0.609 5.131 4.470 0.087 0.000 0.284 94 S C -0.526 174.056 174.600 -0.031 0.000 1.192 94 S CA -0.762 57.398 58.200 -0.065 0.000 1.070 94 S CB 1.742 64.897 63.200 -0.075 0.000 1.004 94 S HN 0.334 nan 8.310 nan 0.000 0.493 95 V N 3.741 123.653 119.914 -0.004 0.000 2.325 95 V HA 0.332 4.504 4.120 0.087 0.000 0.280 95 V C -0.433 175.678 176.094 0.028 0.000 1.016 95 V CA -0.734 61.588 62.300 0.037 0.000 0.818 95 V CB 1.231 33.099 31.823 0.076 0.000 1.019 95 V HN 0.849 nan 8.190 nan 0.000 0.434 96 V N 6.551 126.487 119.914 0.036 0.000 2.432 96 V HA 0.406 4.578 4.120 0.087 0.000 0.275 96 V C 0.059 176.190 176.094 0.063 0.000 1.043 96 V CA -0.376 61.956 62.300 0.054 0.000 0.925 96 V CB 1.581 33.453 31.823 0.080 0.000 0.985 96 V HN 0.630 nan 8.190 nan 0.000 0.466 97 L N 5.103 126.367 121.223 0.069 0.000 2.262 97 L HA 0.549 4.941 4.340 0.087 0.000 0.288 97 L C 0.967 177.897 176.870 0.100 0.000 1.035 97 L CA -0.292 54.592 54.840 0.072 0.000 0.820 97 L CB 1.063 43.159 42.059 0.062 0.000 1.204 97 L HN 0.744 nan 8.230 nan 0.000 0.424 98 G N 2.107 110.966 108.800 0.099 0.000 2.403 98 G HA2 0.393 4.405 3.960 0.087 0.000 0.259 98 G HA3 0.393 4.405 3.960 0.087 0.000 0.259 98 G C 0.776 175.752 174.900 0.126 0.000 1.244 98 G CA 0.165 45.339 45.100 0.123 0.000 0.849 98 G HN 0.781 nan 8.290 nan 0.000 0.532 99 G N 2.181 111.076 108.800 0.159 0.000 2.207 99 G HA2 -0.006 4.007 3.960 0.087 0.000 1.018 99 G HA3 -0.006 4.007 3.960 0.087 0.000 1.018 99 G C 0.417 175.407 174.900 0.150 0.000 1.109 99 G CA 0.753 45.950 45.100 0.162 0.000 1.606 99 G HN 1.045 nan 8.290 nan 0.000 0.890 100 D N -1.970 118.529 120.400 0.164 0.000 2.354 100 D HA 0.239 4.931 4.640 0.087 0.000 0.247 100 D C 0.781 177.204 176.300 0.206 0.000 1.138 100 D CA -0.252 53.858 54.000 0.182 0.000 0.958 100 D CB 0.988 41.886 40.800 0.163 0.000 1.144 100 D HN 0.480 nan 8.370 nan 0.000 0.458 101 E N -0.476 119.851 120.200 0.212 0.000 2.461 101 E HA -0.091 4.311 4.350 0.087 0.000 0.196 101 E C 0.854 177.605 176.600 0.253 0.000 1.129 101 E CA 0.240 56.755 56.400 0.192 0.000 0.902 101 E CB -0.171 29.617 29.700 0.147 0.000 0.963 101 E HN 0.520 nan 8.360 nan 0.000 0.503 102 S N -0.456 115.401 115.700 0.262 0.000 2.522 102 S HA -0.057 4.465 4.470 0.087 0.000 0.227 102 S C 1.631 176.338 174.600 0.179 0.000 0.986 102 S CA 0.130 58.473 58.200 0.239 0.000 0.929 102 S CB 0.074 63.438 63.200 0.272 0.000 0.769 102 S HN 0.230 nan 8.310 nan 0.000 0.529 103 M N 1.406 121.096 119.600 0.149 0.000 2.619 103 M HA 0.337 4.869 4.480 0.087 0.000 0.251 103 M C 2.241 178.626 176.300 0.142 0.000 1.106 103 M CA 0.529 55.872 55.300 0.071 0.000 1.086 103 M CB -1.581 31.043 32.600 0.041 0.000 1.465 103 M HN 0.551 nan 8.290 nan 0.000 0.506 104 A N 0.782 123.717 122.820 0.192 0.000 1.969 104 A HA -0.093 4.279 4.320 0.087 0.000 0.218 104 A C 2.209 179.934 177.584 0.235 0.000 1.169 104 A CA 0.987 53.162 52.037 0.231 0.000 0.635 104 A CB -0.609 18.582 19.000 0.318 0.000 0.810 104 A HN 0.433 nan 8.150 nan 0.000 0.445 105 I N -0.269 120.436 120.570 0.225 0.000 2.091 105 I HA -0.272 3.950 4.170 0.087 0.000 0.239 105 I C 2.733 179.008 176.117 0.264 0.000 1.061 105 I CA 1.508 62.932 61.300 0.207 0.000 1.317 105 I CB -0.837 37.263 38.000 0.167 0.000 1.031 105 I HN 0.399 nan 8.210 nan 0.000 0.401 106 G N -0.532 108.452 108.800 0.306 0.000 2.408 106 G HA2 -0.265 3.747 3.960 0.087 0.000 0.217 106 G HA3 -0.265 3.747 3.960 0.087 0.000 0.217 106 G C 1.774 176.819 174.900 0.242 0.000 1.150 106 G CA 0.998 46.301 45.100 0.339 0.000 0.776 106 G HN 0.400 nan 8.290 nan 0.000 0.542 107 S N 0.318 116.144 115.700 0.210 0.000 2.348 107 S HA -0.064 4.458 4.470 0.087 0.000 0.221 107 S C 2.412 177.175 174.600 0.271 0.000 1.033 107 S CA 1.173 59.518 58.200 0.242 0.000 1.010 107 S CB -0.306 63.061 63.200 0.279 0.000 0.891 107 S HN 0.344 nan 8.310 nan 0.000 0.442 108 I N 1.095 121.738 120.570 0.121 0.000 2.315 108 I HA -0.115 4.107 4.170 0.087 0.000 0.248 108 I C 2.584 178.752 176.117 0.086 0.000 1.117 108 I CA 0.977 62.233 61.300 -0.073 0.000 1.404 108 I CB -0.453 37.436 38.000 -0.186 0.000 1.071 108 I HN 0.301 nan 8.210 nan 0.000 0.419 109 S N 0.864 116.660 115.700 0.160 0.000 2.356 109 S HA -0.113 4.409 4.470 0.087 0.000 0.223 109 S C 2.136 176.869 174.600 0.221 0.000 1.032 109 S CA 1.496 59.812 58.200 0.193 0.000 1.005 109 S CB -0.702 62.673 63.200 0.292 0.000 0.867 109 S HN 0.622 nan 8.310 nan 0.000 0.449 110 G N 0.288 109.235 108.800 0.246 0.000 2.408 110 G HA2 -0.227 3.785 3.960 0.087 0.000 0.217 110 G HA3 -0.227 3.785 3.960 0.087 0.000 0.217 110 G C 1.143 176.189 174.900 0.243 0.000 1.150 110 G CA 0.925 46.149 45.100 0.208 0.000 0.776 110 G HN 0.676 nan 8.290 nan 0.000 0.542 111 H N 0.568 119.736 119.070 0.163 0.000 2.321 111 H HA 0.055 4.663 4.556 0.086 0.000 0.300 111 H C 2.687 178.129 175.328 0.189 0.000 1.087 111 H CA 0.856 57.028 56.048 0.208 0.000 1.319 111 H CB 0.089 30.028 29.762 0.296 0.000 1.379 111 H HN 0.333 nan 8.280 nan 0.000 0.501 112 A N 0.853 123.759 122.820 0.143 0.000 2.216 112 A HA -0.083 4.290 4.320 0.087 0.000 0.214 112 A C 2.296 179.924 177.584 0.073 0.000 1.160 112 A CA 0.663 52.720 52.037 0.033 0.000 0.725 112 A CB -0.344 18.657 19.000 0.001 0.000 0.784 112 A HN 0.466 nan 8.150 nan 0.000 0.472 113 R N -1.093 119.473 120.500 0.109 0.000 2.119 113 R HA -0.004 4.388 4.340 0.087 0.000 0.222 113 R C 1.652 177.974 176.300 0.036 0.000 1.088 113 R CA 1.383 57.529 56.100 0.077 0.000 0.984 113 R CB -0.151 30.205 30.300 0.093 0.000 0.884 113 R HN 0.407 nan 8.270 nan 0.000 0.447 114 V N -0.790 119.143 119.914 0.032 0.000 2.685 114 V HA -0.050 4.122 4.120 0.087 0.000 0.244 114 V C 0.156 176.085 176.094 -0.274 0.000 1.054 114 V CA 1.060 63.285 62.300 -0.126 0.000 1.076 114 V CB -0.120 31.605 31.823 -0.165 0.000 0.725 114 V HN 0.290 nan 8.190 nan 0.000 0.467 115 H N 0.586 119.724 119.070 0.113 0.000 2.336 115 H HA 0.253 4.862 4.556 0.088 0.000 0.230 115 H C -1.919 173.402 175.328 -0.012 0.000 1.426 115 H CA -1.521 54.565 56.048 0.064 0.000 1.359 115 H CB 0.647 30.477 29.762 0.114 0.000 1.555 115 H HN 0.193 nan 8.280 nan 0.000 0.512 116 P HA -0.171 nan 4.420 nan 0.000 0.234 116 P C 0.390 177.701 177.300 0.018 0.000 1.162 116 P CA 1.080 64.197 63.100 0.028 0.000 0.759 116 P CB 0.439 32.151 31.700 0.021 0.000 0.813 117 D N -0.711 119.712 120.400 0.038 0.000 2.369 117 D HA 0.014 4.706 4.640 0.087 0.000 0.211 117 D C 0.973 177.276 176.300 0.005 0.000 1.077 117 D CA -0.216 53.797 54.000 0.021 0.000 0.842 117 D CB -0.691 40.129 40.800 0.034 0.000 0.947 117 D HN 0.103 nan 8.370 nan 0.000 0.509 118 L N 1.249 122.464 121.223 -0.014 0.000 2.492 118 L HA 0.238 4.630 4.340 0.087 0.000 0.280 118 L C 0.478 177.338 176.870 -0.015 0.000 1.240 118 L CA -1.530 53.286 54.840 -0.040 0.000 0.831 118 L CB -0.359 41.596 42.059 -0.173 0.000 1.100 118 L HN 0.202 nan 8.230 nan 0.000 0.505 119 C N -0.426 118.889 119.300 0.025 0.000 2.630 119 C HA 0.964 5.476 4.460 0.087 0.000 0.346 119 C C 0.006 175.055 174.990 0.098 0.000 1.245 119 C CA -0.960 58.088 59.018 0.050 0.000 1.804 119 C CB 1.168 28.949 27.740 0.068 0.000 2.279 119 C HN 0.785 nan 8.230 nan 0.000 0.498 120 V N 1.645 121.622 119.914 0.104 0.000 2.588 120 V HA 0.482 4.654 4.120 0.087 0.000 0.304 120 V C -0.372 175.816 176.094 0.157 0.000 1.042 120 V CA -0.269 62.125 62.300 0.158 0.000 0.877 120 V CB 1.517 33.418 31.823 0.129 0.000 0.996 120 V HN 0.815 nan 8.190 nan 0.000 0.425 121 I N 4.300 124.985 120.570 0.193 0.000 2.354 121 I HA 0.288 4.510 4.170 0.087 0.000 0.286 121 I C -0.736 175.491 176.117 0.183 0.000 1.007 121 I CA -0.197 61.197 61.300 0.156 0.000 1.167 121 I CB 1.142 39.220 38.000 0.129 0.000 1.320 121 I HN 0.670 nan 8.210 nan 0.000 0.458 122 W N 8.433 129.706 121.300 -0.045 0.000 2.289 122 W HA 0.414 5.125 4.660 0.085 0.000 0.342 122 W C -1.199 175.322 176.519 0.003 0.000 0.958 122 W CA -0.535 56.805 57.345 -0.008 0.000 1.492 122 W CB 1.263 30.691 29.460 -0.054 0.000 1.336 122 W HN 0.108 nan 8.180 nan 0.000 0.371 123 V N 6.937 126.747 119.914 -0.173 0.000 2.427 123 V HA 0.203 4.375 4.120 0.087 0.000 0.268 123 V C 0.115 176.018 176.094 -0.320 0.000 1.046 123 V CA 0.544 62.618 62.300 -0.377 0.000 0.970 123 V CB 0.841 32.001 31.823 -1.106 0.000 1.001 123 V HN 0.439 nan 8.190 nan 0.000 0.476 124 D N 3.220 123.602 120.400 -0.030 0.000 2.742 124 D HA 0.409 5.101 4.640 0.087 0.000 0.262 124 D C 0.293 176.620 176.300 0.045 0.000 1.240 124 D CA 0.040 54.082 54.000 0.069 0.000 0.752 124 D CB 2.320 43.317 40.800 0.329 0.000 1.290 124 D HN 0.386 nan 8.370 nan 0.000 0.420 125 A N 0.913 123.694 122.820 -0.065 0.000 2.132 125 A HA 0.166 4.538 4.320 0.087 0.000 0.213 125 A C 0.161 177.450 177.584 -0.492 0.000 1.154 125 A CA 0.923 52.780 52.037 -0.300 0.000 0.753 125 A CB -0.256 18.483 19.000 -0.435 0.000 0.826 125 A HN 0.507 nan 8.150 nan 0.000 0.469 126 H N -2.129 116.968 119.070 0.046 0.000 2.622 126 H HA 0.414 5.024 4.556 0.090 0.000 0.363 126 H C 1.216 176.528 175.328 -0.027 0.000 1.151 126 H CA 0.069 56.110 56.048 -0.012 0.000 1.184 126 H CB 1.363 31.125 29.762 -0.001 0.000 1.643 126 H HN 0.115 nan 8.280 nan 0.000 0.531 127 T N -2.306 112.155 114.554 -0.155 0.000 2.985 127 T HA -0.063 4.339 4.350 0.087 0.000 0.266 127 T C 0.192 174.739 174.700 -0.255 0.000 1.076 127 T CA 0.552 62.325 62.100 -0.544 0.000 1.135 127 T CB -0.180 68.258 68.868 -0.717 0.000 0.890 127 T HN 0.709 nan 8.240 nan 0.000 0.480 128 D N 0.260 120.619 120.400 -0.068 0.000 2.772 128 D HA -0.140 4.553 4.640 0.087 0.000 0.233 128 D C -0.010 176.218 176.300 -0.120 0.000 1.143 128 D CA 0.389 54.371 54.000 -0.029 0.000 0.700 128 D CB -1.685 39.211 40.800 0.159 0.000 1.076 128 D HN 0.581 nan 8.370 nan 0.000 0.430 129 I N -0.581 119.909 120.570 -0.134 0.000 3.762 129 I HA 0.026 4.249 4.170 0.087 0.000 0.333 129 I C 0.125 176.169 176.117 -0.121 0.000 1.566 129 I CA -0.285 60.936 61.300 -0.131 0.000 1.129 129 I CB 0.096 38.025 38.000 -0.119 0.000 1.218 129 I HN -0.129 nan 8.210 nan 0.000 0.456 130 N N 1.767 120.406 118.700 -0.101 0.000 2.525 130 N HA 0.166 4.958 4.740 0.087 0.000 0.271 130 N C 0.079 175.473 175.510 -0.194 0.000 1.194 130 N CA 0.302 53.287 53.050 -0.108 0.000 0.964 130 N CB 1.259 39.709 38.487 -0.062 0.000 1.126 130 N HN 0.252 nan 8.380 nan 0.000 0.452 131 T N -1.403 112.988 114.554 -0.271 0.000 2.944 131 T HA 0.380 4.782 4.350 0.087 0.000 0.284 131 T C -1.925 172.562 174.700 -0.356 0.000 1.010 131 T CA -1.876 59.885 62.100 -0.565 0.000 1.025 131 T CB 1.835 70.322 68.868 -0.636 0.000 1.079 131 T HN 0.116 nan 8.240 nan 0.000 0.516 132 P HA -0.027 nan 4.420 nan 0.000 0.221 132 P C 1.016 178.295 177.300 -0.034 0.000 1.141 132 P CA 1.014 64.073 63.100 -0.069 0.000 0.794 132 P CB -0.069 31.703 31.700 0.120 0.000 0.764 133 L N -2.511 118.676 121.223 -0.060 0.000 2.556 133 L HA 0.089 4.482 4.340 0.087 0.000 0.226 133 L C 2.080 178.925 176.870 -0.041 0.000 1.089 133 L CA 1.228 56.052 54.840 -0.027 0.000 0.864 133 L CB -0.712 41.355 42.059 0.013 0.000 1.067 133 L HN 0.085 nan 8.230 nan 0.000 0.477 134 T N -5.475 109.042 114.554 -0.062 0.000 3.023 134 T HA -0.021 4.381 4.350 0.087 0.000 0.249 134 T C 1.131 175.807 174.700 -0.040 0.000 1.050 134 T CA 0.043 62.114 62.100 -0.048 0.000 1.088 134 T CB -0.136 68.703 68.868 -0.049 0.000 0.946 134 T HN 0.007 nan 8.240 nan 0.000 0.480 135 T N 3.011 117.540 114.554 -0.042 0.000 2.831 135 T HA 0.153 4.555 4.350 0.087 0.000 0.291 135 T C 1.518 176.212 174.700 -0.010 0.000 0.981 135 T CA 0.532 62.621 62.100 -0.019 0.000 1.174 135 T CB 0.386 69.253 68.868 -0.002 0.000 0.929 135 T HN 0.549 nan 8.240 nan 0.000 0.532 136 S N 3.331 119.028 115.700 -0.005 0.000 2.436 136 S HA 0.056 4.578 4.470 0.087 0.000 0.228 136 S C 1.040 175.642 174.600 0.004 0.000 1.014 136 S CA 0.377 58.574 58.200 -0.004 0.000 0.950 136 S CB -0.098 63.100 63.200 -0.004 0.000 0.784 136 S HN 0.806 nan 8.310 nan 0.000 0.504 137 S N -0.507 115.201 115.700 0.015 0.000 2.726 137 S HA 0.762 5.285 4.470 0.087 0.000 0.308 137 S C 0.697 175.315 174.600 0.030 0.000 1.115 137 S CA -0.386 57.827 58.200 0.021 0.000 0.965 137 S CB 1.225 64.444 63.200 0.031 0.000 1.145 137 S HN 0.298 nan 8.310 nan 0.000 0.532 138 G N 0.203 109.022 108.800 0.032 0.000 3.284 138 G HA2 0.157 4.170 3.960 0.087 0.000 0.236 138 G HA3 0.157 4.170 3.960 0.087 0.000 0.236 138 G C -0.308 174.632 174.900 0.065 0.000 1.158 138 G CA -0.574 44.556 45.100 0.051 0.000 0.774 138 G HN 0.599 nan 8.290 nan 0.000 0.545 139 N N 1.104 119.838 118.700 0.058 0.000 2.438 139 N HA 0.099 4.891 4.740 0.087 0.000 0.267 139 N C 1.189 176.796 175.510 0.162 0.000 1.222 139 N CA -0.081 52.999 53.050 0.050 0.000 0.930 139 N CB 1.651 40.128 38.487 -0.017 0.000 1.083 139 N HN 0.051 nan 8.380 nan 0.000 0.476 140 L N 1.653 122.956 121.223 0.133 0.000 2.551 140 L HA -0.082 4.310 4.340 0.087 0.000 0.228 140 L C 1.732 178.743 176.870 0.234 0.000 1.153 140 L CA 0.552 55.487 54.840 0.159 0.000 0.851 140 L CB -0.439 41.698 42.059 0.130 0.000 0.959 140 L HN 0.732 nan 8.230 nan 0.000 0.451 141 H N -2.806 116.314 119.070 0.083 0.000 2.555 141 H HA 0.099 4.708 4.556 0.088 0.000 0.269 141 H C 1.560 176.962 175.328 0.122 0.000 0.988 141 H CA 0.379 56.495 56.048 0.113 0.000 1.178 141 H CB 0.104 29.918 29.762 0.087 0.000 1.373 141 H HN 0.181 nan 8.280 nan 0.000 0.588 142 G N 0.276 109.203 108.800 0.211 0.000 3.774 142 G HA2 0.113 4.125 3.960 0.087 0.000 0.287 142 G HA3 0.113 4.125 3.960 0.087 0.000 0.287 142 G C 0.438 175.370 174.900 0.052 0.000 1.030 142 G CA -0.318 44.792 45.100 0.017 0.000 0.824 142 G HN 0.447 nan 8.290 nan 0.000 0.518 143 Q N -0.679 119.181 119.800 0.100 0.000 2.081 143 Q HA 0.081 4.473 4.340 0.087 0.000 0.220 143 Q C -1.528 174.562 176.000 0.150 0.000 0.775 143 Q CA -0.764 55.091 55.803 0.087 0.000 0.983 143 Q CB 1.113 29.940 28.738 0.148 0.000 1.188 143 Q HN 0.196 nan 8.270 nan 0.000 0.458 144 P HA -0.226 nan 4.420 nan 0.000 0.214 144 P C 1.497 178.859 177.300 0.103 0.000 1.169 144 P CA 1.398 64.596 63.100 0.163 0.000 0.908 144 P CB 0.036 31.944 31.700 0.346 0.000 0.791 145 V N 0.012 119.866 119.914 -0.099 0.000 2.380 145 V HA -0.299 3.874 4.120 0.087 0.000 0.251 145 V C 2.504 178.558 176.094 -0.067 0.000 1.063 145 V CA 2.236 64.419 62.300 -0.194 0.000 1.055 145 V CB -2.012 29.574 31.823 -0.396 0.000 0.657 145 V HN 0.137 nan 8.190 nan 0.000 0.455 146 A N -0.582 122.205 122.820 -0.055 0.000 1.972 146 A HA -0.152 4.220 4.320 0.087 0.000 0.219 146 A C 1.951 179.490 177.584 -0.074 0.000 1.169 146 A CA 1.710 53.666 52.037 -0.135 0.000 0.635 146 A CB -0.658 18.132 19.000 -0.350 0.000 0.810 146 A HN 0.503 nan 8.150 nan 0.000 0.446 147 F N -0.651 119.248 119.950 -0.085 0.000 2.615 147 F HA 0.149 4.728 4.527 0.086 0.000 0.297 147 F C 1.754 177.537 175.800 -0.028 0.000 1.124 147 F CA 0.672 58.662 58.000 -0.017 0.000 1.451 147 F CB -0.021 38.885 39.000 -0.156 0.000 1.103 147 F HN 0.094 nan 8.300 nan 0.000 0.569 148 L N -1.160 120.135 121.223 0.121 0.000 2.408 148 L HA 0.124 4.517 4.340 0.087 0.000 0.215 148 L C 0.638 177.515 176.870 0.010 0.000 1.081 148 L CA 0.065 54.935 54.840 0.050 0.000 0.840 148 L CB -0.006 42.077 42.059 0.039 0.000 1.002 148 L HN -0.114 nan 8.230 nan 0.000 0.468 149 L N 1.393 122.617 121.223 0.000 0.000 2.433 149 L HA 0.004 4.396 4.340 0.087 0.000 0.275 149 L C 1.270 178.134 176.870 -0.010 0.000 1.128 149 L CA 0.159 54.990 54.840 -0.014 0.000 0.875 149 L CB 0.944 42.990 42.059 -0.022 0.000 1.171 149 L HN 0.175 nan 8.230 nan 0.000 0.463 150 K N 2.138 122.526 120.400 -0.019 0.000 2.063 150 K HA -0.221 4.151 4.320 0.087 0.000 0.208 150 K C 1.481 178.065 176.600 -0.026 0.000 1.048 150 K CA 1.511 57.782 56.287 -0.025 0.000 0.928 150 K CB 0.116 32.601 32.500 -0.024 0.000 0.713 150 K HN 0.530 nan 8.250 nan 0.000 0.442 151 E N 0.521 120.709 120.200 -0.021 0.000 2.204 151 E HA -0.141 4.261 4.350 0.087 0.000 0.195 151 E C 1.292 177.886 176.600 -0.010 0.000 0.990 151 E CA 0.762 57.151 56.400 -0.020 0.000 0.821 151 E CB 0.003 29.690 29.700 -0.022 0.000 0.750 151 E HN 0.057 nan 8.360 nan 0.000 0.477 152 L N 0.489 121.716 121.223 0.008 0.000 2.591 152 L HA 0.104 4.496 4.340 0.087 0.000 0.228 152 L C 0.560 177.445 176.870 0.024 0.000 1.133 152 L CA 0.319 55.195 54.840 0.060 0.000 0.880 152 L CB -0.658 41.467 42.059 0.110 0.000 1.033 152 L HN -0.055 nan 8.230 nan 0.000 0.450 153 K N 0.427 120.793 120.400 -0.056 0.000 2.466 153 K HA 0.193 4.566 4.320 0.087 0.000 0.278 153 K C 1.180 177.656 176.600 -0.207 0.000 1.048 153 K CA 0.942 57.135 56.287 -0.157 0.000 1.088 153 K CB -0.119 32.314 32.500 -0.111 0.000 0.884 153 K HN 0.331 nan 8.250 nan 0.000 0.478 154 G N 3.843 112.413 108.800 -0.383 0.000 2.148 154 G HA2 -0.241 3.771 3.960 0.087 0.000 0.254 154 G HA3 -0.241 3.771 3.960 0.087 0.000 0.254 154 G C 0.536 175.297 174.900 -0.232 0.000 0.981 154 G CA 0.283 45.190 45.100 -0.323 0.000 0.670 154 G HN 0.645 nan 8.290 nan 0.000 0.528 155 K N -0.639 119.649 120.400 -0.187 0.000 2.426 155 K HA 0.316 4.688 4.320 0.087 0.000 0.193 155 K C 0.580 177.274 176.600 0.157 0.000 1.028 155 K CA 0.698 57.008 56.287 0.038 0.000 1.047 155 K CB -0.091 32.496 32.500 0.145 0.000 0.821 155 K HN 0.792 nan 8.250 nan 0.000 0.513 156 F N -0.227 119.673 119.950 -0.084 0.000 2.631 156 F HA 0.547 5.126 4.527 0.088 0.000 0.308 156 F C -2.856 172.928 175.800 -0.028 0.000 1.097 156 F CA -3.326 54.636 58.000 -0.063 0.000 0.952 156 F CB 0.223 39.157 39.000 -0.111 0.000 1.307 156 F HN -0.265 nan 8.300 nan 0.000 0.450 157 P HA 0.045 nan 4.420 nan 0.000 0.268 157 P C -0.773 176.600 177.300 0.122 0.000 1.208 157 P CA -0.041 63.156 63.100 0.162 0.000 0.777 157 P CB 0.746 32.656 31.700 0.350 0.000 0.875 158 D N 1.082 121.471 120.400 -0.018 0.000 2.434 158 D HA 0.083 4.775 4.640 0.087 0.000 0.252 158 D C 0.082 176.196 176.300 -0.311 0.000 1.185 158 D CA 0.244 54.168 54.000 -0.126 0.000 0.886 158 D CB 0.606 41.342 40.800 -0.107 0.000 1.148 158 D HN 0.037 nan 8.370 nan 0.000 0.483 159 V N 5.279 125.077 119.914 -0.193 0.000 2.432 159 V HA 0.171 4.343 4.120 0.087 0.000 0.275 159 V C -1.956 174.100 176.094 -0.064 0.000 1.043 159 V CA -1.708 60.366 62.300 -0.377 0.000 0.925 159 V CB 1.210 33.178 31.823 0.242 0.000 0.985 159 V HN 0.348 nan 8.190 nan 0.000 0.466 160 P HA 0.184 nan 4.420 nan 0.000 0.261 160 P C 0.980 178.317 177.300 0.061 0.000 1.183 160 P CA 1.571 64.640 63.100 -0.051 0.000 0.761 160 P CB 0.440 32.111 31.700 -0.049 0.000 0.785 161 G N 2.114 110.930 108.800 0.026 0.000 2.232 161 G HA2 -0.263 3.749 3.960 0.087 0.000 0.226 161 G HA3 -0.263 3.749 3.960 0.087 0.000 0.226 161 G C 0.334 175.164 174.900 -0.117 0.000 0.996 161 G CA -0.415 44.620 45.100 -0.109 0.000 0.626 161 G HN 0.440 nan 8.290 nan 0.000 0.509 162 F N 2.335 122.370 119.950 0.142 0.000 2.791 162 F HA 0.339 4.918 4.527 0.087 0.000 0.308 162 F C 2.040 177.726 175.800 -0.189 0.000 1.138 162 F CA 0.482 58.449 58.000 -0.054 0.000 1.294 162 F CB 0.682 39.697 39.000 0.026 0.000 0.975 162 F HN 0.199 nan 8.300 nan 0.000 0.512 163 S N 0.336 116.112 115.700 0.127 0.000 2.402 163 S HA -0.196 4.326 4.470 0.087 0.000 0.229 163 S C 1.834 176.458 174.600 0.041 0.000 1.021 163 S CA 0.839 59.080 58.200 0.068 0.000 0.974 163 S CB -0.869 62.388 63.200 0.096 0.000 0.800 163 S HN 0.703 nan 8.310 nan 0.000 0.484 164 W N 2.396 123.742 121.300 0.076 0.000 2.538 164 W HA 0.243 4.955 4.660 0.086 0.000 0.254 164 W C -0.287 176.288 176.519 0.094 0.000 1.249 164 W CA -0.284 57.099 57.345 0.062 0.000 1.253 164 W CB -1.203 28.278 29.460 0.035 0.000 1.130 164 W HN 0.004 nan 8.180 nan 0.000 0.618 165 V N 3.322 122.810 119.914 -0.709 0.000 2.649 165 V HA 0.333 4.506 4.120 0.087 0.000 0.292 165 V C 0.503 176.464 176.094 -0.221 0.000 1.055 165 V CA 0.261 62.180 62.300 -0.636 0.000 1.023 165 V CB 1.110 32.570 31.823 -0.604 0.000 0.992 165 V HN 0.128 nan 8.190 nan 0.000 0.480 166 T N 2.627 117.098 114.554 -0.138 0.000 3.050 166 T HA 0.439 4.841 4.350 0.087 0.000 0.310 166 T C -2.780 171.894 174.700 -0.044 0.000 0.978 166 T CA -1.791 60.269 62.100 -0.066 0.000 1.013 166 T CB 1.287 70.142 68.868 -0.023 0.000 1.000 166 T HN 0.419 nan 8.240 nan 0.000 0.447 167 P HA 0.026 nan 4.420 nan 0.000 0.257 167 P C 1.043 178.334 177.300 -0.015 0.000 1.153 167 P CA -0.201 62.885 63.100 -0.023 0.000 0.762 167 P CB -0.015 31.666 31.700 -0.032 0.000 0.743 168 C N 3.178 122.475 119.300 -0.006 0.000 3.019 168 C HA 0.433 4.945 4.460 0.087 0.000 0.295 168 C C 0.933 175.915 174.990 -0.013 0.000 1.256 168 C CA -0.429 58.587 59.018 -0.004 0.000 1.706 168 C CB -1.305 26.440 27.740 0.008 0.000 2.153 168 C HN 0.576 nan 8.230 nan 0.000 0.618 169 I N 0.651 121.210 120.570 -0.018 0.000 2.785 169 I HA 0.764 4.986 4.170 0.087 0.000 0.302 169 I C -0.406 175.697 176.117 -0.024 0.000 1.069 169 I CA -0.413 60.873 61.300 -0.023 0.000 1.045 169 I CB 2.314 40.296 38.000 -0.030 0.000 1.236 169 I HN 0.123 nan 8.210 nan 0.000 0.429 170 S N 3.356 119.043 115.700 -0.022 0.000 2.651 170 S HA 0.655 5.177 4.470 0.087 0.000 0.291 170 S C 1.147 175.737 174.600 -0.017 0.000 1.141 170 S CA -0.284 57.904 58.200 -0.021 0.000 1.027 170 S CB 1.703 64.891 63.200 -0.020 0.000 1.043 170 S HN 1.034 nan 8.310 nan 0.000 0.530 171 A N 1.048 123.861 122.820 -0.013 0.000 2.054 171 A HA -0.202 4.170 4.320 0.087 0.000 0.223 171 A C 1.686 179.292 177.584 0.036 0.000 1.169 171 A CA 1.921 53.959 52.037 0.001 0.000 0.655 171 A CB -0.829 18.171 19.000 0.000 0.000 0.812 171 A HN 0.783 nan 8.150 nan 0.000 0.462 172 K N 0.300 120.715 120.400 0.026 0.000 2.418 172 K HA 0.043 4.415 4.320 0.087 0.000 0.195 172 K C 0.426 177.034 176.600 0.014 0.000 1.035 172 K CA 1.000 57.307 56.287 0.034 0.000 1.003 172 K CB 0.067 32.546 32.500 -0.035 0.000 0.793 172 K HN 0.463 nan 8.250 nan 0.000 0.494 173 D N 0.003 120.410 120.400 0.012 0.000 2.340 173 D HA 0.107 4.799 4.640 0.087 0.000 0.217 173 D C -0.074 176.250 176.300 0.040 0.000 1.081 173 D CA 0.108 54.114 54.000 0.011 0.000 0.842 173 D CB 0.505 41.299 40.800 -0.010 0.000 0.934 173 D HN 0.196 nan 8.370 nan 0.000 0.511 174 I N 0.547 121.142 120.570 0.042 0.000 2.569 174 I HA 0.333 4.556 4.170 0.087 0.000 0.296 174 I C -1.523 174.595 176.117 0.001 0.000 1.028 174 I CA -0.788 60.498 61.300 -0.024 0.000 1.082 174 I CB 2.237 40.123 38.000 -0.190 0.000 1.264 174 I HN -0.405 nan 8.210 nan 0.000 0.429 175 V N 7.041 126.948 119.914 -0.011 0.000 2.577 175 V HA 0.406 4.578 4.120 0.087 0.000 0.303 175 V C -1.161 174.960 176.094 0.044 0.000 1.042 175 V CA -0.526 61.810 62.300 0.061 0.000 0.872 175 V CB 1.707 33.653 31.823 0.205 0.000 0.998 175 V HN 0.543 nan 8.190 nan 0.000 0.423 176 Y N 4.459 124.887 120.300 0.214 0.000 2.352 176 Y HA 0.731 5.332 4.550 0.085 0.000 0.326 176 Y C 0.250 176.303 175.900 0.256 0.000 1.166 176 Y CA -0.837 57.401 58.100 0.230 0.000 1.182 176 Y CB 1.551 40.113 38.460 0.171 0.000 1.216 176 Y HN 0.415 nan 8.280 nan 0.000 0.474 177 I N 1.188 121.969 120.570 0.351 0.000 2.548 177 I HA 0.447 4.669 4.170 0.087 0.000 0.287 177 I C 0.355 176.539 176.117 0.112 0.000 1.103 177 I CA -0.406 61.017 61.300 0.205 0.000 1.049 177 I CB 2.087 40.113 38.000 0.045 0.000 1.232 177 I HN 0.798 nan 8.210 nan 0.000 0.429 178 G N 5.069 113.932 108.800 0.106 0.000 2.211 178 G HA2 -0.176 3.837 3.960 0.087 0.000 0.201 178 G HA3 -0.176 3.837 3.960 0.087 0.000 0.201 178 G C 0.192 175.099 174.900 0.011 0.000 0.997 178 G CA -0.702 44.424 45.100 0.042 0.000 0.652 178 G HN 0.465 nan 8.290 nan 0.000 0.500 179 L N 0.770 122.001 121.223 0.012 0.000 2.593 179 L HA 0.236 4.628 4.340 0.087 0.000 0.287 179 L C 1.719 178.537 176.870 -0.087 0.000 1.243 179 L CA 1.532 56.322 54.840 -0.084 0.000 0.890 179 L CB 0.221 42.189 42.059 -0.152 0.000 1.134 179 L HN 0.620 nan 8.230 nan 0.000 0.502 180 R N 0.449 120.868 120.500 -0.135 0.000 2.371 180 R HA 0.127 4.519 4.340 0.087 0.000 0.261 180 R C -0.694 175.536 176.300 -0.116 0.000 0.768 180 R CA -0.327 55.712 56.100 -0.101 0.000 0.992 180 R CB 0.264 30.521 30.300 -0.071 0.000 1.687 180 R HN 0.554 nan 8.270 nan 0.000 0.463 181 D N 1.394 121.699 120.400 -0.159 0.000 2.586 181 D HA 0.239 4.931 4.640 0.087 0.000 0.254 181 D C -1.318 174.960 176.300 -0.037 0.000 1.248 181 D CA -0.212 53.734 54.000 -0.090 0.000 0.843 181 D CB 1.559 42.309 40.800 -0.084 0.000 1.332 181 D HN 0.063 nan 8.370 nan 0.000 0.523 182 V N 1.980 121.855 119.914 -0.065 0.000 2.483 182 V HA 0.444 4.617 4.120 0.087 0.000 0.295 182 V C 0.294 176.368 176.094 -0.034 0.000 1.035 182 V CA -0.903 61.359 62.300 -0.063 0.000 0.896 182 V CB 1.885 33.642 31.823 -0.110 0.000 0.986 182 V HN 0.267 nan 8.190 nan 0.000 0.447 183 D N 4.994 125.383 120.400 -0.018 0.000 2.313 183 D HA 0.261 4.953 4.640 0.087 0.000 0.247 183 D C -1.608 174.698 176.300 0.010 0.000 1.094 183 D CA -1.685 52.309 54.000 -0.010 0.000 0.925 183 D CB 1.522 42.316 40.800 -0.009 0.000 1.188 183 D HN 0.209 nan 8.370 nan 0.000 0.430 184 P HA -0.157 nan 4.420 nan 0.000 0.216 184 P C 1.380 178.726 177.300 0.077 0.000 1.154 184 P CA 1.624 64.739 63.100 0.025 0.000 0.865 184 P CB 0.225 31.916 31.700 -0.015 0.000 0.789 185 G N -0.247 108.577 108.800 0.039 0.000 2.404 185 G HA2 -0.231 3.781 3.960 0.087 0.000 0.215 185 G HA3 -0.231 3.781 3.960 0.087 0.000 0.215 185 G C 1.428 176.376 174.900 0.080 0.000 1.174 185 G CA 0.600 45.736 45.100 0.059 0.000 0.780 185 G HN 0.273 nan 8.290 nan 0.000 0.537 186 E N -0.382 119.830 120.200 0.019 0.000 2.085 186 E HA -0.205 4.197 4.350 0.087 0.000 0.194 186 E C 2.200 178.778 176.600 -0.038 0.000 0.994 186 E CA 0.968 57.347 56.400 -0.035 0.000 0.801 186 E CB -0.327 29.326 29.700 -0.078 0.000 0.743 186 E HN 0.526 nan 8.360 nan 0.000 0.453 187 H N -0.347 118.680 119.070 -0.072 0.000 2.389 187 H HA -0.156 4.451 4.556 0.086 0.000 0.299 187 H C 1.955 177.275 175.328 -0.012 0.000 1.081 187 H CA 1.423 57.419 56.048 -0.087 0.000 1.345 187 H CB 0.007 29.722 29.762 -0.078 0.000 1.393 187 H HN 0.231 nan 8.280 nan 0.000 0.520 188 Y N 1.042 121.341 120.300 -0.001 0.000 2.200 188 Y HA -0.131 4.471 4.550 0.086 0.000 0.290 188 Y C 2.515 178.372 175.900 -0.072 0.000 1.137 188 Y CA 1.344 59.431 58.100 -0.021 0.000 1.163 188 Y CB -0.533 37.930 38.460 0.005 0.000 0.988 188 Y HN 0.087 nan 8.280 nan 0.000 0.518 189 I N 0.678 121.209 120.570 -0.066 0.000 2.127 189 I HA -0.338 3.884 4.170 0.087 0.000 0.241 189 I C 2.505 178.511 176.117 -0.185 0.000 1.075 189 I CA 2.124 63.340 61.300 -0.140 0.000 1.334 189 I CB -0.587 37.381 38.000 -0.053 0.000 1.040 189 I HN 0.381 nan 8.210 nan 0.000 0.405 190 I N -1.375 119.088 120.570 -0.179 0.000 2.394 190 I HA -0.185 4.037 4.170 0.087 0.000 0.251 190 I C 2.170 178.200 176.117 -0.146 0.000 1.136 190 I CA 1.414 62.633 61.300 -0.136 0.000 1.425 190 I CB -0.459 37.446 38.000 -0.159 0.000 1.079 190 I HN 0.060 nan 8.210 nan 0.000 0.425 191 K N 1.169 121.411 120.400 -0.263 0.000 2.228 191 K HA 0.049 4.421 4.320 0.087 0.000 0.202 191 K C 2.035 178.509 176.600 -0.210 0.000 1.051 191 K CA 1.406 57.563 56.287 -0.217 0.000 0.960 191 K CB -0.474 31.871 32.500 -0.258 0.000 0.743 191 K HN 0.424 nan 8.250 nan 0.000 0.458 192 T N 1.391 115.755 114.554 -0.317 0.000 2.852 192 T HA 0.006 4.408 4.350 0.087 0.000 0.256 192 T C 1.685 176.274 174.700 -0.186 0.000 1.038 192 T CA 0.430 62.340 62.100 -0.316 0.000 1.141 192 T CB -0.024 68.509 68.868 -0.558 0.000 0.869 192 T HN -0.063 nan 8.240 nan 0.000 0.439 193 L N 0.904 122.030 121.223 -0.161 0.000 2.395 193 L HA 0.313 4.705 4.340 0.087 0.000 0.218 193 L C 1.730 178.565 176.870 -0.058 0.000 1.130 193 L CA 0.778 55.564 54.840 -0.090 0.000 0.826 193 L CB -1.105 40.912 42.059 -0.069 0.000 0.941 193 L HN 0.525 nan 8.230 nan 0.000 0.451 194 G N 0.357 109.117 108.800 -0.067 0.000 2.298 194 G HA2 -0.291 3.721 3.960 0.087 0.000 0.287 194 G HA3 -0.291 3.721 3.960 0.087 0.000 0.287 194 G C 0.291 175.185 174.900 -0.010 0.000 1.075 194 G CA 0.100 45.174 45.100 -0.043 0.000 0.960 194 G HN 0.287 nan 8.290 nan 0.000 0.502 195 I N -0.247 120.338 120.570 0.026 0.000 2.529 195 I HA 0.218 4.440 4.170 0.087 0.000 0.284 195 I C 0.891 177.033 176.117 0.042 0.000 1.082 195 I CA -0.563 60.781 61.300 0.073 0.000 1.406 195 I CB 0.935 39.024 38.000 0.149 0.000 1.405 195 I HN 0.082 nan 8.210 nan 0.000 0.548 196 K N 7.170 127.526 120.400 -0.074 0.000 2.379 196 K HA 0.215 4.587 4.320 0.087 0.000 0.284 196 K C -1.256 175.250 176.600 -0.157 0.000 1.044 196 K CA 0.181 56.240 56.287 -0.380 0.000 0.974 196 K CB 0.239 32.263 32.500 -0.793 0.000 0.962 196 K HN 0.419 nan 8.250 nan 0.000 0.474 197 Y N 1.464 121.583 120.300 -0.303 0.000 2.544 197 Y HA 0.587 5.188 4.550 0.084 0.000 0.342 197 Y C -1.554 174.121 175.900 -0.376 0.000 1.062 197 Y CA -1.653 56.377 58.100 -0.117 0.000 1.023 197 Y CB 0.902 39.373 38.460 0.019 0.000 1.308 197 Y HN 0.312 nan 8.280 nan 0.000 0.457 198 F N 2.672 122.744 119.950 0.203 0.000 2.451 198 F HA 0.500 5.079 4.527 0.086 0.000 0.367 198 F C 0.530 176.429 175.800 0.166 0.000 1.100 198 F CA -0.709 57.358 58.000 0.111 0.000 1.171 198 F CB 1.160 40.168 39.000 0.014 0.000 1.405 198 F HN 0.716 nan 8.300 nan 0.000 0.482 199 S N 1.792 117.696 115.700 0.341 0.000 2.626 199 S HA 0.134 4.656 4.470 0.087 0.000 0.257 199 S C 1.562 176.245 174.600 0.137 0.000 1.288 199 S CA -0.729 57.574 58.200 0.172 0.000 0.980 199 S CB 0.717 63.966 63.200 0.083 0.000 0.975 199 S HN 0.463 nan 8.310 nan 0.000 0.577 200 M N 1.112 120.755 119.600 0.072 0.000 2.144 200 M HA -0.091 4.441 4.480 0.087 0.000 0.260 200 M C 2.517 178.856 176.300 0.065 0.000 1.067 200 M CA 2.209 57.545 55.300 0.060 0.000 1.095 200 M CB -2.414 30.205 32.600 0.032 0.000 1.365 200 M HN 1.023 nan 8.290 nan 0.000 0.406 201 T N -0.982 113.610 114.554 0.064 0.000 2.962 201 T HA -0.132 4.270 4.350 0.087 0.000 0.270 201 T C 1.490 176.234 174.700 0.073 0.000 1.088 201 T CA 1.561 63.696 62.100 0.058 0.000 1.127 201 T CB 0.087 68.984 68.868 0.049 0.000 0.883 201 T HN 0.301 nan 8.240 nan 0.000 0.493 202 E N 0.155 120.421 120.200 0.110 0.000 2.299 202 E HA 0.140 4.543 4.350 0.087 0.000 0.193 202 E C 2.195 178.877 176.600 0.137 0.000 0.998 202 E CA 0.355 56.834 56.400 0.132 0.000 0.851 202 E CB -0.041 29.767 29.700 0.179 0.000 0.795 202 E HN 0.387 nan 8.360 nan 0.000 0.492 203 V N 1.342 121.325 119.914 0.114 0.000 2.591 203 V HA -0.160 4.013 4.120 0.087 0.000 0.249 203 V C 1.161 177.276 176.094 0.035 0.000 1.053 203 V CA 1.550 63.887 62.300 0.062 0.000 1.068 203 V CB -0.255 31.597 31.823 0.048 0.000 0.689 203 V HN 0.198 nan 8.190 nan 0.000 0.462 204 D N -0.177 120.248 120.400 0.041 0.000 2.183 204 D HA -0.100 4.592 4.640 0.087 0.000 0.203 204 D C 2.151 178.465 176.300 0.023 0.000 0.969 204 D CA 0.836 54.852 54.000 0.027 0.000 0.842 204 D CB -0.033 40.784 40.800 0.029 0.000 0.957 204 D HN 0.287 nan 8.370 nan 0.000 0.484 205 K N 0.553 120.973 120.400 0.033 0.000 2.098 205 K HA 0.050 4.422 4.320 0.087 0.000 0.203 205 K C 2.022 178.637 176.600 0.024 0.000 1.051 205 K CA 0.345 56.649 56.287 0.028 0.000 0.957 205 K CB 0.124 32.644 32.500 0.033 0.000 0.738 205 K HN 0.160 nan 8.250 nan 0.000 0.447 206 L N -0.417 120.827 121.223 0.034 0.000 2.298 206 L HA 0.186 4.579 4.340 0.087 0.000 0.209 206 L C 0.772 177.636 176.870 -0.011 0.000 1.084 206 L CA 0.383 55.237 54.840 0.024 0.000 0.816 206 L CB 0.018 42.112 42.059 0.058 0.000 0.967 206 L HN 0.366 nan 8.230 nan 0.000 0.460 207 G N 0.216 109.002 108.800 -0.023 0.000 2.712 207 G HA2 -0.218 3.795 3.960 0.087 0.000 0.686 207 G HA3 -0.218 3.795 3.960 0.087 0.000 0.686 207 G C -0.045 174.795 174.900 -0.101 0.000 1.181 207 G CA -0.269 44.791 45.100 -0.066 0.000 0.762 207 G HN 0.002 nan 8.290 nan 0.000 0.641 208 I N 1.981 122.462 120.570 -0.147 0.000 2.454 208 I HA 0.102 4.324 4.170 0.087 0.000 0.254 208 I C 2.471 178.492 176.117 -0.160 0.000 1.156 208 I CA 2.944 64.150 61.300 -0.156 0.000 1.433 208 I CB -0.435 37.475 38.000 -0.150 0.000 1.082 208 I HN 0.889 nan 8.210 nan 0.000 0.432 209 G N -0.163 108.473 108.800 -0.273 0.000 2.404 209 G HA2 -0.305 3.707 3.960 0.087 0.000 0.215 209 G HA3 -0.305 3.707 3.960 0.087 0.000 0.215 209 G C 1.710 176.600 174.900 -0.017 0.000 1.174 209 G CA 0.822 45.851 45.100 -0.117 0.000 0.780 209 G HN 0.303 nan 8.290 nan 0.000 0.537 210 K N 0.214 120.576 120.400 -0.063 0.000 2.283 210 K HA 0.087 4.459 4.320 0.087 0.000 0.202 210 K C 2.340 178.869 176.600 -0.118 0.000 1.048 210 K CA 0.628 56.886 56.287 -0.048 0.000 0.948 210 K CB -0.299 32.187 32.500 -0.022 0.000 0.742 210 K HN 0.196 nan 8.250 nan 0.000 0.458 211 V N 0.370 120.155 119.914 -0.216 0.000 2.379 211 V HA -0.185 3.987 4.120 0.087 0.000 0.245 211 V C 2.148 177.831 176.094 -0.685 0.000 1.044 211 V CA 1.342 63.318 62.300 -0.540 0.000 1.036 211 V CB -0.348 31.178 31.823 -0.496 0.000 0.664 211 V HN 0.318 nan 8.190 nan 0.000 0.453 212 M N -0.266 119.075 119.600 -0.431 0.000 2.175 212 M HA -0.127 4.405 4.480 0.087 0.000 0.264 212 M C 2.146 178.070 176.300 -0.627 0.000 1.063 212 M CA 1.550 56.478 55.300 -0.620 0.000 1.119 212 M CB -1.215 31.163 32.600 -0.370 0.000 1.377 212 M HN 0.556 nan 8.290 nan 0.000 0.415 213 E N 0.804 120.866 120.200 -0.229 0.000 2.051 213 E HA -0.212 4.190 4.350 0.087 0.000 0.192 213 E C 1.640 178.225 176.600 -0.025 0.000 0.991 213 E CA 1.457 57.836 56.400 -0.035 0.000 0.799 213 E CB 0.018 29.734 29.700 0.026 0.000 0.748 213 E HN 0.580 nan 8.360 nan 0.000 0.449 214 E N -0.458 119.700 120.200 -0.070 0.000 2.274 214 E HA -0.087 4.316 4.350 0.087 0.000 0.194 214 E C 1.965 178.637 176.600 0.120 0.000 0.996 214 E CA 1.178 57.623 56.400 0.075 0.000 0.840 214 E CB 0.139 29.956 29.700 0.196 0.000 0.772 214 E HN 0.278 nan 8.360 nan 0.000 0.491 215 T N 0.647 115.097 114.554 -0.173 0.000 2.812 215 T HA -0.079 4.323 4.350 0.087 0.000 0.264 215 T C 1.353 176.110 174.700 0.095 0.000 1.042 215 T CA 0.813 62.860 62.100 -0.088 0.000 1.140 215 T CB -0.156 68.442 68.868 -0.449 0.000 0.870 215 T HN 0.074 nan 8.240 nan 0.000 0.445 216 F N 2.176 122.168 119.950 0.070 0.000 2.146 216 F HA -0.027 4.554 4.527 0.090 0.000 0.298 216 F C 2.894 178.739 175.800 0.075 0.000 1.096 216 F CA 0.819 58.854 58.000 0.059 0.000 1.275 216 F CB -1.337 37.673 39.000 0.017 0.000 1.008 216 F HN 0.202 nan 8.300 nan 0.000 0.480 217 S N -1.056 114.806 115.700 0.270 0.000 2.453 217 S HA -0.228 4.294 4.470 0.087 0.000 0.231 217 S C 1.969 176.677 174.600 0.180 0.000 1.005 217 S CA 0.683 58.994 58.200 0.185 0.000 0.949 217 S CB -1.211 62.078 63.200 0.149 0.000 0.774 217 S HN 0.457 nan 8.310 nan 0.000 0.510 218 Y N 1.665 122.029 120.300 0.108 0.000 2.243 218 Y HA 0.284 4.887 4.550 0.089 0.000 0.293 218 Y C 1.832 177.778 175.900 0.077 0.000 1.124 218 Y CA 1.099 59.250 58.100 0.084 0.000 1.159 218 Y CB -0.149 38.371 38.460 0.101 0.000 1.008 218 Y HN 0.221 nan 8.280 nan 0.000 0.527 219 L N -0.837 120.458 121.223 0.121 0.000 2.253 219 L HA 0.010 4.402 4.340 0.087 0.000 0.205 219 L C 1.403 178.281 176.870 0.013 0.000 1.078 219 L CA 0.603 55.463 54.840 0.034 0.000 0.805 219 L CB -0.030 42.139 42.059 0.184 0.000 0.963 219 L HN 0.164 nan 8.230 nan 0.000 0.459 220 L N -1.110 120.153 121.223 0.067 0.000 2.728 220 L HA 0.251 4.643 4.340 0.087 0.000 0.238 220 L C 2.200 179.077 176.870 0.013 0.000 1.143 220 L CA 0.009 54.866 54.840 0.028 0.000 0.937 220 L CB -0.044 42.028 42.059 0.022 0.000 1.225 220 L HN 0.125 nan 8.230 nan 0.000 0.507 221 G N 0.453 109.261 108.800 0.014 0.000 2.440 221 G HA2 -0.261 3.751 3.960 0.087 0.000 0.218 221 G HA3 -0.261 3.751 3.960 0.087 0.000 0.218 221 G C 1.723 176.616 174.900 -0.012 0.000 1.154 221 G CA 0.563 45.668 45.100 0.009 0.000 0.767 221 G HN 0.253 nan 8.290 nan 0.000 0.552 222 R N -0.238 120.242 120.500 -0.033 0.000 2.066 222 R HA 0.151 4.543 4.340 0.087 0.000 0.224 222 R C 0.044 176.330 176.300 -0.023 0.000 1.122 222 R CA 0.840 56.922 56.100 -0.031 0.000 0.974 222 R CB 0.074 30.346 30.300 -0.046 0.000 0.871 222 R HN 0.170 nan 8.270 nan 0.000 0.435 223 K N 0.474 120.859 120.400 -0.024 0.000 2.543 223 K HA 0.226 4.598 4.320 0.087 0.000 0.255 223 K C -1.564 175.024 176.600 -0.020 0.000 0.934 223 K CA -0.880 55.395 56.287 -0.019 0.000 0.810 223 K CB 2.220 34.710 32.500 -0.016 0.000 1.315 223 K HN -0.241 nan 8.250 nan 0.000 0.433 224 K N 2.861 123.248 120.400 -0.023 0.000 2.368 224 K HA 0.183 4.555 4.320 0.087 0.000 0.282 224 K C -0.160 176.428 176.600 -0.022 0.000 1.035 224 K CA 0.132 56.400 56.287 -0.032 0.000 0.973 224 K CB 0.428 32.902 32.500 -0.044 0.000 0.957 224 K HN 0.607 nan 8.250 nan 0.000 0.474 225 R N 1.829 122.316 120.500 -0.022 0.000 2.781 225 R HA 0.568 4.960 4.340 0.087 0.000 0.269 225 R C -2.845 173.443 176.300 -0.019 0.000 1.025 225 R CA -2.381 53.713 56.100 -0.010 0.000 0.914 225 R CB 0.333 30.633 30.300 0.001 0.000 1.236 225 R HN 0.203 nan 8.270 nan 0.000 0.465 226 P HA 0.081 nan 4.420 nan 0.000 0.265 226 P C -0.646 176.666 177.300 0.021 0.000 1.193 226 P CA 0.174 63.249 63.100 -0.042 0.000 0.765 226 P CB 0.436 32.060 31.700 -0.126 0.000 0.823 227 I N 2.589 123.189 120.570 0.049 0.000 2.437 227 I HA 0.312 4.534 4.170 0.087 0.000 0.298 227 I C 0.314 176.540 176.117 0.182 0.000 0.984 227 I CA -0.552 60.807 61.300 0.098 0.000 1.214 227 I CB 1.180 39.219 38.000 0.065 0.000 1.365 227 I HN 0.433 nan 8.210 nan 0.000 0.469 228 H N 5.729 124.878 119.070 0.131 0.000 2.800 228 H HA 0.473 5.081 4.556 0.086 0.000 0.322 228 H C -1.481 173.927 175.328 0.134 0.000 0.979 228 H CA -0.751 55.408 56.048 0.186 0.000 1.277 228 H CB 1.398 31.280 29.762 0.200 0.000 1.484 228 H HN 0.409 nan 8.280 nan 0.000 0.512 229 L N 4.593 125.828 121.223 0.021 0.000 2.265 229 L HA 0.450 4.843 4.340 0.087 0.000 0.289 229 L C -0.867 176.041 176.870 0.064 0.000 1.033 229 L CA 0.027 54.913 54.840 0.078 0.000 0.814 229 L CB 1.351 43.431 42.059 0.036 0.000 1.203 229 L HN 0.553 nan 8.230 nan 0.000 0.423 230 S N 6.044 121.788 115.700 0.073 0.000 2.488 230 S HA 0.400 4.922 4.470 0.087 0.000 0.310 230 S C -0.657 173.794 174.600 -0.249 0.000 1.093 230 S CA -0.244 57.885 58.200 -0.119 0.000 1.129 230 S CB -0.110 62.857 63.200 -0.389 0.000 0.989 230 S HN 0.443 nan 8.310 nan 0.000 0.479 231 F N 3.637 123.465 119.950 -0.204 0.000 2.405 231 F HA 0.332 4.906 4.527 0.079 0.000 0.355 231 F C 0.153 175.850 175.800 -0.171 0.000 1.121 231 F CA -1.298 56.602 58.000 -0.168 0.000 1.112 231 F CB 0.697 39.633 39.000 -0.106 0.000 1.126 231 F HN 0.336 nan 8.300 nan 0.000 0.481 232 D N 5.353 125.760 120.400 0.011 0.000 2.373 232 D HA 0.119 4.811 4.640 0.087 0.000 0.227 232 D C 1.099 177.569 176.300 0.284 0.000 1.091 232 D CA -0.094 53.954 54.000 0.081 0.000 0.840 232 D CB 1.621 42.407 40.800 -0.024 0.000 1.060 232 D HN 0.427 nan 8.370 nan 0.000 0.502 233 V N 3.723 123.810 119.914 0.288 0.000 2.428 233 V HA -0.328 3.844 4.120 0.087 0.000 0.255 233 V C 1.533 177.775 176.094 0.246 0.000 1.080 233 V CA 2.527 64.983 62.300 0.260 0.000 1.083 233 V CB -0.573 31.337 31.823 0.145 0.000 0.665 233 V HN 0.700 nan 8.190 nan 0.000 0.461 234 D N -0.580 119.942 120.400 0.203 0.000 2.323 234 D HA 0.090 4.782 4.640 0.087 0.000 0.239 234 D C 1.707 178.097 176.300 0.149 0.000 1.129 234 D CA 0.822 54.931 54.000 0.183 0.000 0.865 234 D CB -0.207 40.714 40.800 0.202 0.000 0.913 234 D HN 0.320 nan 8.370 nan 0.000 0.517 235 G N -0.058 108.838 108.800 0.160 0.000 2.551 235 G HA2 0.087 4.100 3.960 0.087 0.000 0.216 235 G HA3 0.087 4.100 3.960 0.087 0.000 0.216 235 G C 0.640 175.619 174.900 0.131 0.000 1.137 235 G CA -0.094 45.047 45.100 0.069 0.000 0.798 235 G HN 0.283 nan 8.290 nan 0.000 0.536 236 L N 0.682 122.046 121.223 0.235 0.000 2.379 236 L HA 0.296 4.688 4.340 0.087 0.000 0.269 236 L C 0.088 177.130 176.870 0.287 0.000 1.084 236 L CA -0.990 54.013 54.840 0.273 0.000 0.802 236 L CB 1.121 43.366 42.059 0.310 0.000 1.175 236 L HN 0.025 nan 8.230 nan 0.000 0.448 237 D N 2.445 123.069 120.400 0.375 0.000 2.472 237 D HA -0.004 4.689 4.640 0.087 0.000 0.237 237 D C -1.784 174.600 176.300 0.141 0.000 1.141 237 D CA -1.017 53.126 54.000 0.239 0.000 0.875 237 D CB 1.696 42.627 40.800 0.219 0.000 1.192 237 D HN 0.257 nan 8.370 nan 0.000 0.450 238 P HA -0.095 nan 4.420 nan 0.000 0.234 238 P C 1.057 178.305 177.300 -0.087 0.000 1.162 238 P CA 0.391 63.497 63.100 0.010 0.000 0.759 238 P CB 0.303 32.008 31.700 0.008 0.000 0.813 239 V N -2.636 117.113 119.914 -0.274 0.000 3.235 239 V HA -0.053 4.119 4.120 0.087 0.000 0.259 239 V C 1.355 177.112 176.094 -0.561 0.000 1.133 239 V CA 1.450 63.447 62.300 -0.506 0.000 1.128 239 V CB -0.847 30.480 31.823 -0.826 0.000 0.757 239 V HN 0.055 nan 8.190 nan 0.000 0.469 240 F N 0.066 120.058 119.950 0.069 0.000 2.557 240 F HA 0.155 4.693 4.527 0.019 0.000 0.278 240 F C 1.567 177.420 175.800 0.088 0.000 1.051 240 F CA 0.757 58.813 58.000 0.092 0.000 1.357 240 F CB -0.373 38.722 39.000 0.158 0.000 1.104 240 F HN 0.102 nan 8.300 nan 0.000 0.654 241 T N -1.922 112.787 114.554 0.257 0.000 3.427 241 T HA 0.355 4.757 4.350 0.087 0.000 0.306 241 T C -2.353 172.415 174.700 0.114 0.000 1.733 241 T CA -1.886 60.318 62.100 0.174 0.000 1.599 241 T CB 0.858 69.838 68.868 0.187 0.000 0.964 241 T HN -0.187 nan 8.240 nan 0.000 0.701 242 P HA 0.010 nan 4.420 nan 0.000 0.215 242 P C 0.908 178.241 177.300 0.055 0.000 1.157 242 P CA 0.791 63.919 63.100 0.047 0.000 0.868 242 P CB -0.098 31.617 31.700 0.024 0.000 0.788 243 A N 0.115 122.969 122.820 0.058 0.000 3.052 243 A HA 0.293 4.665 4.320 0.087 0.000 0.266 243 A C -0.046 177.580 177.584 0.070 0.000 1.855 243 A CA 0.593 52.663 52.037 0.056 0.000 1.473 243 A CB -1.398 17.632 19.000 0.050 0.000 1.038 243 A HN 0.110 nan 8.150 nan 0.000 0.619 244 T N -0.854 113.746 114.554 0.076 0.000 2.909 244 T HA 0.491 4.893 4.350 0.087 0.000 0.299 244 T C 1.396 176.150 174.700 0.090 0.000 1.073 244 T CA -0.060 62.096 62.100 0.093 0.000 0.999 244 T CB 1.805 70.743 68.868 0.116 0.000 1.098 244 T HN 0.392 nan 8.240 nan 0.000 0.477 245 G N 1.122 109.981 108.800 0.098 0.000 2.422 245 G HA2 -0.002 4.010 3.960 0.087 0.000 0.218 245 G HA3 -0.002 4.010 3.960 0.087 0.000 0.218 245 G C 0.489 175.449 174.900 0.100 0.000 1.146 245 G CA 0.560 45.716 45.100 0.094 0.000 0.769 245 G HN 0.684 nan 8.290 nan 0.000 0.547 246 T N 2.562 117.187 114.554 0.118 0.000 3.401 246 T HA 0.392 4.794 4.350 0.087 0.000 0.341 246 T C -2.807 172.010 174.700 0.195 0.000 1.674 246 T CA -0.954 61.220 62.100 0.125 0.000 1.600 246 T CB 2.224 71.106 68.868 0.023 0.000 0.974 246 T HN 0.085 nan 8.240 nan 0.000 0.672 247 P HA 0.444 nan 4.420 nan 0.000 0.279 247 P C -0.818 176.543 177.300 0.101 0.000 1.239 247 P CA -0.376 62.795 63.100 0.119 0.000 0.789 247 P CB 1.421 33.171 31.700 0.082 0.000 0.933 248 V N 3.559 123.517 119.914 0.072 0.000 2.577 248 V HA 0.197 4.369 4.120 0.087 0.000 0.303 248 V C 0.722 176.829 176.094 0.022 0.000 1.042 248 V CA -1.047 61.273 62.300 0.033 0.000 0.872 248 V CB 1.838 33.646 31.823 -0.025 0.000 0.998 248 V HN 0.517 nan 8.190 nan 0.000 0.423 249 V N 1.665 121.589 119.914 0.016 0.000 2.963 249 V HA 0.748 4.920 4.120 0.087 0.000 0.306 249 V C 1.107 177.211 176.094 0.016 0.000 1.077 249 V CA 0.615 62.923 62.300 0.013 0.000 1.124 249 V CB 0.577 32.404 31.823 0.005 0.000 0.987 249 V HN 2.058 nan 8.190 nan 0.000 0.487 250 G N 1.950 110.766 108.800 0.026 0.000 2.291 250 G HA2 0.050 4.062 3.960 0.087 0.000 0.271 250 G HA3 0.050 4.062 3.960 0.087 0.000 0.271 250 G C 0.344 175.275 174.900 0.052 0.000 1.099 250 G CA 0.241 45.363 45.100 0.037 0.000 0.919 250 G HN 1.792 nan 8.290 nan 0.000 0.496 251 G N -1.257 107.593 108.800 0.083 0.000 2.736 251 G HA2 0.729 4.741 3.960 0.087 0.000 0.229 251 G HA3 0.729 4.741 3.960 0.087 0.000 0.229 251 G C 0.454 175.437 174.900 0.138 0.000 1.380 251 G CA -1.153 44.006 45.100 0.098 0.000 1.040 251 G HN 0.654 nan 8.290 nan 0.000 0.568 252 L N 0.843 122.148 121.223 0.136 0.000 2.439 252 L HA 0.285 4.678 4.340 0.087 0.000 0.269 252 L C 1.241 178.205 176.870 0.157 0.000 1.179 252 L CA -0.424 54.488 54.840 0.119 0.000 0.828 252 L CB 1.145 43.261 42.059 0.094 0.000 1.106 252 L HN 0.631 nan 8.230 nan 0.000 0.467 253 S N 0.924 116.651 115.700 0.046 0.000 2.669 253 S HA 0.109 4.631 4.470 0.087 0.000 0.270 253 S C 0.803 175.101 174.600 -0.502 0.000 1.225 253 S CA -0.501 57.597 58.200 -0.170 0.000 0.991 253 S CB 0.654 63.824 63.200 -0.050 0.000 0.987 253 S HN 0.560 nan 8.310 nan 0.000 0.552 254 Y N 1.637 121.184 120.300 -1.255 0.000 2.128 254 Y HA -0.149 4.442 4.550 0.068 0.000 0.284 254 Y C 2.566 178.271 175.900 -0.325 0.000 1.154 254 Y CA 1.995 59.629 58.100 -0.777 0.000 1.149 254 Y CB -0.364 37.653 38.460 -0.737 0.000 0.976 254 Y HN 0.703 nan 8.280 nan 0.000 0.505 255 R N 0.158 120.551 120.500 -0.179 0.000 2.083 255 R HA -0.184 4.208 4.340 0.087 0.000 0.237 255 R C 2.190 178.448 176.300 -0.071 0.000 1.137 255 R CA 2.010 58.054 56.100 -0.093 0.000 0.951 255 R CB -0.428 29.865 30.300 -0.012 0.000 0.851 255 R HN 0.479 nan 8.270 nan 0.000 0.434 256 E N -0.338 119.824 120.200 -0.063 0.000 2.153 256 E HA -0.137 4.265 4.350 0.087 0.000 0.194 256 E C 2.077 178.706 176.600 0.048 0.000 0.988 256 E CA 1.042 57.447 56.400 0.008 0.000 0.811 256 E CB -0.154 29.541 29.700 -0.008 0.000 0.746 256 E HN 0.523 nan 8.360 nan 0.000 0.466 257 G N 1.291 110.073 108.800 -0.030 0.000 2.414 257 G HA2 -0.214 3.799 3.960 0.087 0.000 0.215 257 G HA3 -0.214 3.799 3.960 0.087 0.000 0.215 257 G C 1.557 176.425 174.900 -0.052 0.000 1.188 257 G CA 0.279 45.404 45.100 0.043 0.000 0.783 257 G HN 0.090 nan 8.290 nan 0.000 0.537 258 L N -0.875 120.209 121.223 -0.232 0.000 2.191 258 L HA -0.057 4.335 4.340 0.087 0.000 0.212 258 L C 2.568 179.391 176.870 -0.079 0.000 1.103 258 L CA 0.898 55.602 54.840 -0.227 0.000 0.769 258 L CB -0.353 41.514 42.059 -0.319 0.000 0.908 258 L HN 0.302 nan 8.230 nan 0.000 0.438 259 Y N 0.719 120.960 120.300 -0.099 0.000 2.200 259 Y HA -0.199 4.409 4.550 0.098 0.000 0.290 259 Y C 2.369 178.261 175.900 -0.013 0.000 1.137 259 Y CA 1.348 59.420 58.100 -0.046 0.000 1.163 259 Y CB -0.048 38.382 38.460 -0.050 0.000 0.988 259 Y HN 0.007 nan 8.280 nan 0.000 0.518 260 I N -0.375 120.204 120.570 0.015 0.000 2.179 260 I HA -0.330 3.892 4.170 0.087 0.000 0.242 260 I C 2.423 178.529 176.117 -0.019 0.000 1.088 260 I CA 1.988 63.281 61.300 -0.012 0.000 1.357 260 I CB -0.796 37.248 38.000 0.074 0.000 1.051 260 I HN 0.339 nan 8.210 nan 0.000 0.409 261 T N -2.061 112.489 114.554 -0.007 0.000 2.904 261 T HA -0.102 4.300 4.350 0.087 0.000 0.267 261 T C 1.589 176.260 174.700 -0.049 0.000 1.059 261 T CA 0.955 63.035 62.100 -0.034 0.000 1.137 261 T CB -0.351 68.453 68.868 -0.107 0.000 0.879 261 T HN 0.402 nan 8.240 nan 0.000 0.467 262 E N 0.713 120.853 120.200 -0.100 0.000 2.152 262 E HA -0.069 4.333 4.350 0.087 0.000 0.192 262 E C 2.385 178.959 176.600 -0.044 0.000 0.983 262 E CA 0.737 57.098 56.400 -0.065 0.000 0.818 262 E CB 0.020 29.643 29.700 -0.128 0.000 0.758 262 E HN 0.454 nan 8.360 nan 0.000 0.467 263 E N 0.595 120.709 120.200 -0.143 0.000 2.158 263 E HA -0.065 4.338 4.350 0.087 0.000 0.191 263 E C 2.067 178.744 176.600 0.127 0.000 0.982 263 E CA 0.532 56.924 56.400 -0.014 0.000 0.823 263 E CB 0.068 29.754 29.700 -0.023 0.000 0.766 263 E HN 0.344 nan 8.360 nan 0.000 0.468 264 I N 0.335 121.001 120.570 0.160 0.000 2.439 264 I HA -0.246 3.976 4.170 0.087 0.000 0.251 264 I C 2.395 178.481 176.117 -0.052 0.000 1.139 264 I CA 0.710 62.069 61.300 0.098 0.000 1.438 264 I CB -0.278 37.793 38.000 0.119 0.000 1.085 264 I HN 0.065 nan 8.210 nan 0.000 0.427 265 Y N 2.505 122.747 120.300 -0.098 0.000 2.089 265 Y HA -0.255 4.347 4.550 0.086 0.000 0.282 265 Y C 2.359 178.219 175.900 -0.067 0.000 1.139 265 Y CA 1.594 59.641 58.100 -0.089 0.000 1.123 265 Y CB -0.387 38.024 38.460 -0.082 0.000 0.980 265 Y HN -0.072 nan 8.280 nan 0.000 0.493 266 K N -0.345 119.857 120.400 -0.329 0.000 2.286 266 K HA -0.163 4.209 4.320 0.087 0.000 0.203 266 K C 1.952 178.336 176.600 -0.360 0.000 1.045 266 K CA 1.752 57.825 56.287 -0.358 0.000 0.935 266 K CB -0.434 32.000 32.500 -0.110 0.000 0.737 266 K HN 0.624 nan 8.250 nan 0.000 0.460 267 T N -2.761 111.561 114.554 -0.387 0.000 2.995 267 T HA 0.015 4.417 4.350 0.087 0.000 0.269 267 T C 1.642 176.154 174.700 -0.313 0.000 1.091 267 T CA 0.794 62.642 62.100 -0.420 0.000 1.128 267 T CB -0.225 68.258 68.868 -0.641 0.000 0.891 267 T HN 0.361 nan 8.240 nan 0.000 0.492 268 G N 1.219 109.823 108.800 -0.327 0.000 2.175 268 G HA2 -0.253 3.759 3.960 0.087 0.000 0.265 268 G HA3 -0.253 3.759 3.960 0.087 0.000 0.265 268 G C 0.604 175.420 174.900 -0.141 0.000 0.979 268 G CA 0.561 45.517 45.100 -0.240 0.000 0.663 268 G HN 0.598 nan 8.290 nan 0.000 0.533 269 L N -0.420 120.712 121.223 -0.153 0.000 2.640 269 L HA 0.409 4.801 4.340 0.087 0.000 0.230 269 L C 1.262 178.099 176.870 -0.055 0.000 1.123 269 L CA -0.617 54.163 54.840 -0.099 0.000 0.900 269 L CB 0.211 42.200 42.059 -0.117 0.000 1.146 269 L HN 0.266 nan 8.230 nan 0.000 0.484 270 L N -0.384 120.812 121.223 -0.046 0.000 2.559 270 L HA -0.059 4.333 4.340 0.087 0.000 0.274 270 L C 1.072 177.948 176.870 0.010 0.000 1.205 270 L CA 0.948 55.777 54.840 -0.017 0.000 0.907 270 L CB 1.060 43.093 42.059 -0.042 0.000 1.153 270 L HN -0.039 nan 8.230 nan 0.000 0.490 271 S N 2.343 118.049 115.700 0.010 0.000 2.670 271 S HA 0.470 4.992 4.470 0.087 0.000 0.241 271 S C 0.361 174.861 174.600 -0.166 0.000 1.077 271 S CA 0.296 58.477 58.200 -0.032 0.000 0.899 271 S CB 0.149 63.364 63.200 0.024 0.000 0.835 271 S HN 0.874 nan 8.310 nan 0.000 0.481 272 G N 1.213 109.930 108.800 -0.139 0.000 2.638 272 G HA2 0.648 4.660 3.960 0.087 0.000 0.302 272 G HA3 0.648 4.660 3.960 0.087 0.000 0.302 272 G C -2.004 172.622 174.900 -0.456 0.000 1.365 272 G CA -0.396 44.471 45.100 -0.389 0.000 0.987 272 G HN 0.313 nan 8.290 nan 0.000 0.495 273 L N 1.647 122.685 121.223 -0.309 0.000 2.431 273 L HA 0.567 4.960 4.340 0.087 0.000 0.266 273 L C -1.586 175.230 176.870 -0.089 0.000 0.978 273 L CA -0.850 53.875 54.840 -0.191 0.000 0.822 273 L CB 2.504 44.511 42.059 -0.087 0.000 1.310 273 L HN 0.437 nan 8.230 nan 0.000 0.409 274 D N 5.639 126.018 120.400 -0.035 0.000 2.646 274 D HA 0.459 5.151 4.640 0.087 0.000 0.245 274 D C -0.472 175.847 176.300 0.032 0.000 1.099 274 D CA -0.237 53.781 54.000 0.029 0.000 0.849 274 D CB 3.026 43.864 40.800 0.063 0.000 1.448 274 D HN 0.245 nan 8.370 nan 0.000 0.489 275 I N 2.902 123.493 120.570 0.036 0.000 2.555 275 I HA 0.213 4.435 4.170 0.087 0.000 0.275 275 I C -0.172 175.976 176.117 0.052 0.000 1.082 275 I CA -0.379 60.940 61.300 0.032 0.000 1.167 275 I CB 0.302 38.302 38.000 0.000 0.000 1.312 275 I HN 0.158 nan 8.210 nan 0.000 0.493 276 M N 3.659 123.297 119.600 0.062 0.000 2.613 276 M HA 0.442 4.975 4.480 0.087 0.000 0.301 276 M C 0.903 177.258 176.300 0.092 0.000 1.205 276 M CA -0.323 55.020 55.300 0.072 0.000 0.950 276 M CB 0.730 33.356 32.600 0.045 0.000 1.585 276 M HN 0.271 nan 8.290 nan 0.000 0.490 277 E N -0.971 119.292 120.200 0.105 0.000 2.971 277 E HA -0.124 4.278 4.350 0.087 0.000 0.278 277 E C -0.951 175.711 176.600 0.103 0.000 1.009 277 E CA 0.325 56.795 56.400 0.117 0.000 0.862 277 E CB -2.270 27.508 29.700 0.130 0.000 1.436 277 E HN 0.500 nan 8.360 nan 0.000 0.434 278 V N 1.927 121.894 119.914 0.088 0.000 2.408 278 V HA 0.233 4.406 4.120 0.087 0.000 0.267 278 V C 0.691 176.826 176.094 0.068 0.000 1.047 278 V CA -0.438 61.907 62.300 0.075 0.000 0.937 278 V CB 1.357 33.216 31.823 0.060 0.000 0.999 278 V HN 0.113 nan 8.190 nan 0.000 0.472 279 N N 7.168 125.906 118.700 0.063 0.000 2.564 279 N HA 0.371 5.164 4.740 0.087 0.000 0.248 279 N C -2.067 173.469 175.510 0.044 0.000 0.986 279 N CA -2.095 50.986 53.050 0.052 0.000 0.921 279 N CB 2.392 40.909 38.487 0.050 0.000 1.136 279 N HN 0.209 nan 8.380 nan 0.000 0.509 280 P HA -0.060 nan 4.420 nan 0.000 0.229 280 P C 0.649 177.966 177.300 0.028 0.000 1.150 280 P CA 1.238 64.359 63.100 0.034 0.000 0.765 280 P CB 0.186 31.905 31.700 0.033 0.000 0.783 281 T N -4.986 109.584 114.554 0.027 0.000 3.215 281 T HA 0.266 4.668 4.350 0.087 0.000 0.271 281 T C 0.806 175.519 174.700 0.022 0.000 1.012 281 T CA -0.123 61.990 62.100 0.021 0.000 0.899 281 T CB -0.767 68.112 68.868 0.017 0.000 1.089 281 T HN 0.015 nan 8.240 nan 0.000 0.552 282 L N 0.362 121.601 121.223 0.027 0.000 2.858 282 L HA 0.463 4.855 4.340 0.087 0.000 0.251 282 L C 1.638 178.525 176.870 0.027 0.000 1.149 282 L CA -0.487 54.370 54.840 0.028 0.000 0.955 282 L CB 0.103 42.184 42.059 0.037 0.000 1.289 282 L HN 0.454 nan 8.230 nan 0.000 0.542 283 G N -0.140 108.676 108.800 0.025 0.000 2.516 283 G HA2 0.096 4.108 3.960 0.087 0.000 0.276 283 G HA3 0.096 4.108 3.960 0.087 0.000 0.276 283 G C 0.591 175.500 174.900 0.015 0.000 1.390 283 G CA -0.215 44.898 45.100 0.021 0.000 1.050 283 G HN 0.016 nan 8.290 nan 0.000 0.519 284 K N -1.378 119.028 120.400 0.010 0.000 2.348 284 K HA 0.143 4.515 4.320 0.087 0.000 0.194 284 K C 0.698 177.301 176.600 0.005 0.000 1.052 284 K CA 0.885 57.176 56.287 0.006 0.000 1.004 284 K CB 0.436 32.937 32.500 0.002 0.000 0.873 284 K HN 0.626 nan 8.250 nan 0.000 0.523 285 T N -3.348 111.209 114.554 0.005 0.000 2.841 285 T HA 0.282 4.685 4.350 0.087 0.000 0.296 285 T C -2.604 172.101 174.700 0.007 0.000 1.166 285 T CA -1.727 60.375 62.100 0.005 0.000 1.007 285 T CB 1.895 70.764 68.868 0.001 0.000 1.253 285 T HN -0.328 nan 8.240 nan 0.000 0.511 286 P HA -0.049 nan 4.420 nan 0.000 0.220 286 P C 1.350 178.656 177.300 0.010 0.000 1.148 286 P CA 1.154 64.259 63.100 0.009 0.000 0.803 286 P CB 0.072 31.776 31.700 0.007 0.000 0.782 287 E N 0.603 120.807 120.200 0.007 0.000 2.150 287 E HA -0.189 4.213 4.350 0.087 0.000 0.193 287 E C 1.684 178.290 176.600 0.010 0.000 0.985 287 E CA 1.290 57.694 56.400 0.006 0.000 0.814 287 E CB -1.100 28.600 29.700 0.001 0.000 0.752 287 E HN 0.238 nan 8.360 nan 0.000 0.466 288 E N 0.556 120.762 120.200 0.010 0.000 2.153 288 E HA -0.127 4.276 4.350 0.087 0.000 0.194 288 E C 2.175 178.791 176.600 0.027 0.000 0.988 288 E CA 1.357 57.766 56.400 0.015 0.000 0.811 288 E CB 0.039 29.746 29.700 0.011 0.000 0.746 288 E HN 0.229 nan 8.360 nan 0.000 0.466 289 V N 1.075 121.004 119.914 0.025 0.000 2.283 289 V HA -0.207 3.965 4.120 0.087 0.000 0.243 289 V C 2.372 178.485 176.094 0.031 0.000 1.039 289 V CA 2.042 64.359 62.300 0.030 0.000 1.016 289 V CB -0.729 31.109 31.823 0.025 0.000 0.650 289 V HN 0.270 nan 8.190 nan 0.000 0.449 290 T N -0.341 114.228 114.554 0.025 0.000 2.737 290 T HA -0.262 4.140 4.350 0.087 0.000 0.269 290 T C 2.049 176.767 174.700 0.030 0.000 1.040 290 T CA 1.895 64.009 62.100 0.023 0.000 1.142 290 T CB -0.281 68.596 68.868 0.015 0.000 0.861 290 T HN 0.351 nan 8.240 nan 0.000 0.456 291 R N 0.349 120.868 120.500 0.032 0.000 2.073 291 R HA -0.120 4.272 4.340 0.087 0.000 0.234 291 R C 2.472 178.816 176.300 0.074 0.000 1.134 291 R CA 1.849 57.977 56.100 0.045 0.000 0.952 291 R CB -0.575 29.750 30.300 0.042 0.000 0.850 291 R HN 0.324 nan 8.270 nan 0.000 0.433 292 T N 0.545 115.142 114.554 0.072 0.000 2.708 292 T HA -0.114 4.288 4.350 0.087 0.000 0.266 292 T C 1.882 176.621 174.700 0.065 0.000 1.037 292 T CA 1.547 63.697 62.100 0.083 0.000 1.146 292 T CB -0.222 68.689 68.868 0.072 0.000 0.865 292 T HN 0.039 nan 8.240 nan 0.000 0.435 293 V N 2.460 122.404 119.914 0.049 0.000 2.270 293 V HA -0.167 4.006 4.120 0.087 0.000 0.245 293 V C 2.493 178.607 176.094 0.034 0.000 1.043 293 V CA 1.529 63.851 62.300 0.036 0.000 1.014 293 V CB -0.630 31.211 31.823 0.031 0.000 0.645 293 V HN 0.430 nan 8.190 nan 0.000 0.447 294 N N 0.644 119.369 118.700 0.041 0.000 2.149 294 N HA -0.154 4.638 4.740 0.087 0.000 0.188 294 N C 2.044 177.595 175.510 0.070 0.000 1.019 294 N CA 2.121 55.198 53.050 0.044 0.000 0.857 294 N CB -0.580 37.930 38.487 0.037 0.000 0.997 294 N HN 0.739 nan 8.380 nan 0.000 0.426 295 T N -1.775 112.842 114.554 0.105 0.000 2.904 295 T HA 0.127 4.529 4.350 0.087 0.000 0.267 295 T C 2.004 176.704 174.700 0.000 0.000 1.059 295 T CA 1.019 63.221 62.100 0.169 0.000 1.137 295 T CB -0.257 68.773 68.868 0.270 0.000 0.879 295 T HN 0.149 nan 8.240 nan 0.000 0.467 296 A N 1.154 123.960 122.820 -0.022 0.000 1.898 296 A HA 0.104 4.476 4.320 0.087 0.000 0.216 296 A C 2.594 180.119 177.584 -0.098 0.000 1.181 296 A CA 1.445 53.425 52.037 -0.096 0.000 0.620 296 A CB -1.044 17.931 19.000 -0.042 0.000 0.819 296 A HN 0.404 nan 8.150 nan 0.000 0.442 297 V N -0.193 119.698 119.914 -0.039 0.000 2.427 297 V HA -0.204 3.968 4.120 0.087 0.000 0.248 297 V C 3.025 179.093 176.094 -0.043 0.000 1.051 297 V CA 1.722 64.005 62.300 -0.027 0.000 1.048 297 V CB -1.068 30.756 31.823 0.001 0.000 0.666 297 V HN 0.609 nan 8.190 nan 0.000 0.456 298 A N -0.194 122.606 122.820 -0.034 0.000 1.933 298 A HA -0.161 4.211 4.320 0.087 0.000 0.218 298 A C 2.194 179.694 177.584 -0.141 0.000 1.175 298 A CA 1.759 53.771 52.037 -0.042 0.000 0.628 298 A CB -0.473 18.555 19.000 0.046 0.000 0.814 298 A HN 0.513 nan 8.150 nan 0.000 0.444 299 L N -1.048 120.042 121.223 -0.223 0.000 2.109 299 L HA -0.117 4.275 4.340 0.087 0.000 0.207 299 L C 2.735 179.439 176.870 -0.277 0.000 1.086 299 L CA 1.611 56.254 54.840 -0.328 0.000 0.760 299 L CB -0.796 40.929 42.059 -0.556 0.000 0.910 299 L HN 0.320 nan 8.230 nan 0.000 0.437 300 T N 0.253 114.685 114.554 -0.204 0.000 2.777 300 T HA -0.115 4.287 4.350 0.087 0.000 0.266 300 T C 1.975 176.614 174.700 -0.101 0.000 1.040 300 T CA 1.094 63.105 62.100 -0.148 0.000 1.141 300 T CB -0.153 68.703 68.868 -0.021 0.000 0.868 300 T HN 0.182 nan 8.240 nan 0.000 0.444 301 L N 0.754 121.945 121.223 -0.053 0.000 2.141 301 L HA -0.053 4.339 4.340 0.087 0.000 0.209 301 L C 2.835 179.637 176.870 -0.113 0.000 1.094 301 L CA 0.898 55.730 54.840 -0.013 0.000 0.763 301 L CB -0.504 41.545 42.059 -0.017 0.000 0.908 301 L HN 0.282 nan 8.230 nan 0.000 0.437 302 S N -0.888 114.706 115.700 -0.176 0.000 2.402 302 S HA -0.184 4.338 4.470 0.087 0.000 0.229 302 S C 2.041 176.479 174.600 -0.270 0.000 1.021 302 S CA 1.158 59.231 58.200 -0.212 0.000 0.974 302 S CB -0.262 62.823 63.200 -0.192 0.000 0.800 302 S HN 0.523 nan 8.310 nan 0.000 0.484 303 C N 0.725 119.803 119.300 -0.370 0.000 2.437 303 C HA 0.172 4.684 4.460 0.087 0.000 0.283 303 C C 1.162 175.768 174.990 -0.640 0.000 1.424 303 C CA 0.136 58.837 59.018 -0.528 0.000 1.782 303 C CB -1.702 25.536 27.740 -0.836 0.000 1.833 303 C HN 0.619 nan 8.230 nan 0.000 0.532 304 F N -0.059 119.781 119.950 -0.183 0.000 2.735 304 F HA 0.432 5.013 4.527 0.090 0.000 0.304 304 F C 1.528 177.150 175.800 -0.296 0.000 1.119 304 F CA 0.394 58.261 58.000 -0.222 0.000 1.280 304 F CB -0.287 38.484 39.000 -0.383 0.000 0.994 304 F HN 0.225 nan 8.300 nan 0.000 0.520 305 G N -0.544 107.694 108.800 -0.936 0.000 2.380 305 G HA2 -0.220 3.792 3.960 0.087 0.000 0.197 305 G HA3 -0.220 3.792 3.960 0.087 0.000 0.197 305 G C 0.376 174.959 174.900 -0.527 0.000 1.001 305 G CA -0.300 44.131 45.100 -1.115 0.000 0.668 305 G HN 0.143 nan 8.290 nan 0.000 0.483 306 T N 3.313 117.687 114.554 -0.301 0.000 2.761 306 T HA 0.441 4.844 4.350 0.087 0.000 0.287 306 T C 0.287 174.901 174.700 -0.142 0.000 0.931 306 T CA 0.533 62.538 62.100 -0.157 0.000 1.164 306 T CB 0.819 69.633 68.868 -0.091 0.000 0.876 306 T HN 0.377 nan 8.240 nan 0.000 0.534 307 K N 2.529 122.877 120.400 -0.087 0.000 2.118 307 K HA 0.379 4.751 4.320 0.087 0.000 0.254 307 K C 1.120 177.718 176.600 -0.003 0.000 0.961 307 K CA -0.941 55.324 56.287 -0.037 0.000 0.876 307 K CB 1.638 34.139 32.500 0.001 0.000 1.077 307 K HN 0.393 nan 8.250 nan 0.000 0.440 308 R N 1.171 121.679 120.500 0.013 0.000 2.236 308 R HA -0.115 4.277 4.340 0.087 0.000 0.208 308 R C 1.510 177.833 176.300 0.039 0.000 1.036 308 R CA 1.178 57.297 56.100 0.032 0.000 1.001 308 R CB 0.080 30.407 30.300 0.045 0.000 0.896 308 R HN 0.711 nan 8.270 nan 0.000 0.464 309 E N -0.060 120.165 120.200 0.042 0.000 2.427 309 E HA 0.089 4.491 4.350 0.087 0.000 0.196 309 E C 0.636 177.263 176.600 0.046 0.000 1.028 309 E CA 0.470 56.898 56.400 0.046 0.000 0.864 309 E CB 0.306 30.038 29.700 0.053 0.000 0.813 309 E HN 0.196 nan 8.360 nan 0.000 0.514 310 G N -0.057 108.769 108.800 0.045 0.000 2.423 310 G HA2 -0.033 3.979 3.960 0.087 0.000 0.684 310 G HA3 -0.033 3.979 3.960 0.087 0.000 0.684 310 G C -1.645 173.297 174.900 0.070 0.000 1.309 310 G CA -0.472 44.659 45.100 0.052 0.000 0.950 310 G HN 0.143 nan 8.290 nan 0.000 0.587 311 N N 0.089 118.843 118.700 0.089 0.000 2.598 311 N HA 0.611 5.404 4.740 0.087 0.000 0.263 311 N C -1.236 174.373 175.510 0.165 0.000 1.254 311 N CA -0.383 52.725 53.050 0.097 0.000 0.863 311 N CB 2.150 40.650 38.487 0.022 0.000 1.586 311 N HN 1.059 nan 8.380 nan 0.000 0.491 312 H N -1.099 117.975 119.070 0.006 0.000 3.037 312 H HA 0.447 5.055 4.556 0.086 0.000 0.355 312 H C -1.168 174.163 175.328 0.004 0.000 1.263 312 H CA -0.619 55.432 56.048 0.005 0.000 1.129 312 H CB 1.422 31.187 29.762 0.006 0.000 1.861 312 H HN 0.184 nan 8.280 nan 0.000 0.546 313 K N 0.000 120.394 120.400 -0.010 0.000 2.780 313 K HA 0.000 4.372 4.320 0.087 0.000 0.191 313 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 313 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543