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 1m1y_1_N DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 0.000 177.504 177.584 -0.134 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 M N 2.128 121.653 119.600 -0.126 0.000 2.080 2 M HA 0.514 4.994 4.480 0.000 0.000 0.350 2 M C -0.825 175.353 176.300 -0.204 0.000 1.173 2 M CA -0.374 54.826 55.300 -0.166 0.000 1.052 2 M CB 0.580 33.134 32.600 -0.078 0.000 1.577 2 M HN 0.297 nan 8.290 nan 0.000 0.455 3 R N 4.134 124.417 120.500 -0.361 0.000 2.254 3 R HA 0.265 4.605 4.340 0.000 0.000 0.318 3 R C -0.817 175.356 176.300 -0.211 0.000 1.031 3 R CA -0.290 55.626 56.100 -0.306 0.000 0.905 3 R CB 0.915 30.949 30.300 -0.444 0.000 1.050 3 R HN 0.653 nan 8.270 nan 0.000 0.456 4 Q N 2.821 122.562 119.800 -0.098 0.000 2.430 4 Q HA 0.269 4.609 4.340 0.000 0.000 0.245 4 Q C -0.829 175.174 176.000 0.006 0.000 1.021 4 Q CA -0.427 55.367 55.803 -0.016 0.000 0.867 4 Q CB 1.251 30.041 28.738 0.085 0.000 1.210 4 Q HN 0.582 nan 8.270 nan 0.000 0.487 5 C N 1.608 120.844 119.300 -0.106 0.000 2.454 5 C HA 0.943 5.403 4.460 0.000 0.000 0.336 5 C C 0.144 175.256 174.990 0.203 0.000 1.189 5 C CA -0.671 58.344 59.018 -0.005 0.000 1.877 5 C CB 1.152 28.880 27.740 -0.020 0.000 2.348 5 C HN 0.837 nan 8.230 nan 0.000 0.508 6 A N 2.282 125.300 122.820 0.330 0.000 2.398 6 A HA 0.783 5.103 4.320 0.000 0.000 0.301 6 A C -1.064 176.771 177.584 0.418 0.000 1.041 6 A CA -0.294 51.993 52.037 0.416 0.000 0.711 6 A CB 0.598 19.838 19.000 0.400 0.000 1.240 6 A HN 0.685 nan 8.150 nan 0.000 0.420 7 I N 2.640 123.411 120.570 0.334 0.000 2.312 7 I HA 0.332 4.502 4.170 0.000 0.000 0.290 7 I C -0.756 175.428 176.117 0.112 0.000 1.008 7 I CA -0.274 61.184 61.300 0.264 0.000 1.226 7 I CB -0.009 38.094 38.000 0.172 0.000 1.371 7 I HN 0.597 nan 8.210 nan 0.000 0.468 8 Y N 3.451 123.794 120.300 0.073 0.000 2.567 8 Y HA 0.817 5.367 4.550 0.000 0.000 0.333 8 Y C 0.868 176.767 175.900 -0.001 0.000 1.106 8 Y CA -0.208 57.900 58.100 0.012 0.000 1.157 8 Y CB 2.257 40.715 38.460 -0.003 0.000 1.277 8 Y HN 0.733 nan 8.280 nan 0.000 0.490 9 G N 1.360 110.231 108.800 0.118 0.000 2.352 9 G HA2 0.109 4.069 3.960 0.000 0.000 0.302 9 G HA3 0.109 4.069 3.960 0.000 0.000 0.302 9 G C -1.875 173.019 174.900 -0.010 0.000 1.370 9 G CA -1.240 43.893 45.100 0.054 0.000 0.918 9 G HN 0.518 nan 8.290 nan 0.000 0.610 10 K N -0.165 120.235 120.400 -0.000 0.000 2.230 10 K HA 0.522 4.842 4.320 0.000 0.000 0.253 10 K C 1.082 177.661 176.600 -0.035 0.000 1.008 10 K CA 0.378 56.658 56.287 -0.013 0.000 0.910 10 K CB 0.454 32.966 32.500 0.020 0.000 0.994 10 K HN 0.850 nan 8.250 nan 0.000 0.495 11 G N -0.384 108.391 108.800 -0.040 0.000 2.563 11 G HA2 0.350 4.310 3.960 0.000 0.000 0.283 11 G HA3 0.350 4.310 3.960 0.000 0.000 0.283 11 G C 0.264 175.150 174.900 -0.024 0.000 1.309 11 G CA -0.223 44.850 45.100 -0.045 0.000 1.022 11 G HN 0.881 nan 8.290 nan 0.000 0.501 12 G N -1.155 107.630 108.800 -0.025 0.000 2.390 12 G HA2 -0.164 3.796 3.960 0.000 0.000 0.299 12 G HA3 -0.164 3.796 3.960 0.000 0.000 0.299 12 G C 0.512 175.402 174.900 -0.016 0.000 1.002 12 G CA 0.986 46.075 45.100 -0.018 0.000 0.979 12 G HN 1.723 nan 8.290 nan 0.000 0.513 13 I N -4.977 115.581 120.570 -0.021 0.000 3.114 13 I HA 0.530 4.700 4.170 0.000 0.000 0.326 13 I C 1.247 177.348 176.117 -0.027 0.000 1.510 13 I CA -0.115 61.174 61.300 -0.018 0.000 0.918 13 I CB 0.347 38.342 38.000 -0.008 0.000 1.561 13 I HN 0.859 nan 8.210 nan 0.000 0.565 14 G N 2.460 111.240 108.800 -0.034 0.000 2.200 14 G HA2 -0.422 3.538 3.960 0.000 0.000 0.267 14 G HA3 -0.422 3.538 3.960 0.000 0.000 0.267 14 G C 1.019 175.888 174.900 -0.051 0.000 0.993 14 G CA 1.203 46.278 45.100 -0.042 0.000 0.701 14 G HN 0.704 nan 8.290 nan 0.000 0.524 15 K N 0.415 120.787 120.400 -0.047 0.000 2.001 15 K HA -0.136 4.184 4.320 0.000 0.000 0.214 15 K C 2.683 179.239 176.600 -0.074 0.000 1.050 15 K CA 2.073 58.329 56.287 -0.051 0.000 0.934 15 K CB -0.430 32.043 32.500 -0.045 0.000 0.718 15 K HN 0.370 nan 8.250 nan 0.000 0.443 16 S N 0.205 115.859 115.700 -0.076 0.000 2.387 16 S HA -0.149 4.321 4.470 0.000 0.000 0.230 16 S C 1.916 176.449 174.600 -0.112 0.000 1.035 16 S CA 1.886 60.035 58.200 -0.085 0.000 1.014 16 S CB -0.489 62.668 63.200 -0.071 0.000 0.836 16 S HN 0.469 nan 8.310 nan 0.000 0.466 17 T N 1.770 116.258 114.554 -0.110 0.000 2.698 17 T HA -0.072 4.278 4.350 0.000 0.000 0.260 17 T C 2.169 176.737 174.700 -0.219 0.000 1.044 17 T CA 1.642 63.658 62.100 -0.139 0.000 1.149 17 T CB -0.769 68.041 68.868 -0.097 0.000 0.864 17 T HN 0.384 nan 8.240 nan 0.000 0.419 18 T N 1.886 116.330 114.554 -0.182 0.000 2.635 18 T HA -0.169 4.181 4.350 0.000 0.000 0.267 18 T C 2.227 176.726 174.700 -0.335 0.000 1.040 18 T CA 1.921 63.874 62.100 -0.246 0.000 1.156 18 T CB -0.826 67.986 68.868 -0.094 0.000 0.863 18 T HN 0.399 nan 8.240 nan 0.000 0.430 19 T N 1.894 116.306 114.554 -0.238 0.000 2.570 19 T HA -0.210 4.140 4.350 0.000 0.000 0.266 19 T C 2.116 176.614 174.700 -0.337 0.000 1.071 19 T CA 1.724 63.661 62.100 -0.270 0.000 1.172 19 T CB -0.496 68.272 68.868 -0.167 0.000 0.864 19 T HN 0.464 nan 8.240 nan 0.000 0.421 20 Q N 0.424 120.064 119.800 -0.266 0.000 2.152 20 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 20 Q C 2.438 178.242 176.000 -0.325 0.000 0.985 20 Q CA 1.228 56.881 55.803 -0.250 0.000 0.863 20 Q CB -0.143 28.485 28.738 -0.184 0.000 0.904 20 Q HN 0.470 nan 8.270 nan 0.000 0.422 21 N N 0.273 118.697 118.700 -0.460 0.000 2.216 21 N HA -0.132 4.608 4.740 0.000 0.000 0.183 21 N C 1.795 176.967 175.510 -0.564 0.000 1.017 21 N CA 0.674 53.356 53.050 -0.612 0.000 0.861 21 N CB -0.125 37.655 38.487 -1.178 0.000 0.986 21 N HN 0.169 nan 8.380 nan 0.000 0.428 22 L N 1.580 122.461 121.223 -0.570 0.000 1.989 22 L HA -0.113 4.227 4.340 0.000 0.000 0.211 22 L C 2.126 178.755 176.870 -0.401 0.000 1.071 22 L CA 1.543 56.112 54.840 -0.452 0.000 0.749 22 L CB -0.959 40.805 42.059 -0.493 0.000 0.890 22 L HN -0.133 nan 8.230 nan 0.000 0.431 23 V N 0.392 120.049 119.914 -0.428 0.000 2.332 23 V HA -0.315 3.805 4.120 0.000 0.000 0.248 23 V C 2.856 178.865 176.094 -0.142 0.000 1.055 23 V CA 1.658 63.779 62.300 -0.298 0.000 1.038 23 V CB -1.422 30.273 31.823 -0.214 0.000 0.651 23 V HN 0.687 nan 8.190 nan 0.000 0.450 24 A N 0.136 122.860 122.820 -0.161 0.000 1.851 24 A HA -0.199 4.121 4.320 0.000 0.000 0.216 24 A C 2.457 180.037 177.584 -0.006 0.000 1.195 24 A CA 2.417 54.401 52.037 -0.089 0.000 0.622 24 A CB -1.037 17.798 19.000 -0.275 0.000 0.831 24 A HN 0.600 nan 8.150 nan 0.000 0.444 25 A N -1.096 121.674 122.820 -0.083 0.000 1.940 25 A HA -0.055 4.265 4.320 0.000 0.000 0.219 25 A C 2.100 179.667 177.584 -0.028 0.000 1.176 25 A CA 1.771 53.790 52.037 -0.029 0.000 0.631 25 A CB -0.573 18.407 19.000 -0.033 0.000 0.814 25 A HN 0.536 nan 8.150 nan 0.000 0.446 26 L N -0.550 120.622 121.223 -0.086 0.000 2.131 26 L HA -0.074 4.266 4.340 0.000 0.000 0.210 26 L C 2.738 179.609 176.870 0.002 0.000 1.092 26 L CA 1.807 56.591 54.840 -0.094 0.000 0.759 26 L CB -0.655 41.285 42.059 -0.200 0.000 0.903 26 L HN 0.377 nan 8.230 nan 0.000 0.435 27 A N -1.182 121.670 122.820 0.053 0.000 1.873 27 A HA -0.184 4.136 4.320 0.000 0.000 0.215 27 A C 2.168 179.795 177.584 0.071 0.000 1.186 27 A CA 1.440 53.529 52.037 0.087 0.000 0.616 27 A CB -0.516 18.580 19.000 0.160 0.000 0.823 27 A HN 0.500 nan 8.150 nan 0.000 0.442 28 E N -0.341 119.926 120.200 0.111 0.000 2.097 28 E HA -0.246 4.104 4.350 0.000 0.000 0.196 28 E C 2.013 178.640 176.600 0.045 0.000 1.000 28 E CA 1.704 58.155 56.400 0.085 0.000 0.804 28 E CB -0.365 29.397 29.700 0.104 0.000 0.740 28 E HN 0.685 nan 8.360 nan 0.000 0.454 29 M N -1.146 118.479 119.600 0.040 0.000 2.346 29 M HA -0.109 4.371 4.480 0.000 0.000 0.263 29 M C 1.565 177.890 176.300 0.041 0.000 1.064 29 M CA 1.489 56.810 55.300 0.036 0.000 1.083 29 M CB 0.065 32.685 32.600 0.035 0.000 1.399 29 M HN 0.375 nan 8.290 nan 0.000 0.435 30 G N -0.149 108.677 108.800 0.042 0.000 2.192 30 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 30 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 30 G C -0.183 174.754 174.900 0.062 0.000 0.999 30 G CA -0.587 44.536 45.100 0.038 0.000 0.659 30 G HN 0.247 nan 8.290 nan 0.000 0.503 31 K N 1.327 121.783 120.400 0.094 0.000 2.297 31 K HA 0.313 4.633 4.320 0.000 0.000 0.286 31 K C 0.328 177.011 176.600 0.138 0.000 1.053 31 K CA -0.248 56.132 56.287 0.155 0.000 0.940 31 K CB 1.219 33.873 32.500 0.257 0.000 1.019 31 K HN 0.290 nan 8.250 nan 0.000 0.475 32 K N 2.343 122.818 120.400 0.124 0.000 2.349 32 K HA 0.201 4.521 4.320 0.000 0.000 0.289 32 K C -0.118 176.567 176.600 0.141 0.000 1.064 32 K CA -0.264 56.078 56.287 0.092 0.000 0.947 32 K CB 0.691 33.223 32.500 0.054 0.000 1.007 32 K HN 0.217 nan 8.250 nan 0.000 0.478 33 V N 3.639 123.633 119.914 0.134 0.000 3.046 33 V HA 0.527 4.647 4.120 0.000 0.000 0.316 33 V C -0.430 175.725 176.094 0.101 0.000 1.104 33 V CA -1.132 61.276 62.300 0.178 0.000 1.006 33 V CB 2.029 33.998 31.823 0.243 0.000 1.058 33 V HN 0.771 nan 8.190 nan 0.000 0.440 34 M N 2.754 122.415 119.600 0.102 0.000 2.271 34 M HA 0.623 5.103 4.480 0.000 0.000 0.285 34 M C -2.109 174.203 176.300 0.020 0.000 1.059 34 M CA -0.304 55.005 55.300 0.015 0.000 0.940 34 M CB 1.746 34.304 32.600 -0.070 0.000 1.636 34 M HN 0.563 nan 8.290 nan 0.000 0.460 35 I N 4.401 124.973 120.570 0.004 0.000 2.460 35 I HA 0.568 4.738 4.170 0.000 0.000 0.298 35 I C -0.928 175.162 176.117 -0.044 0.000 0.989 35 I CA -1.065 60.240 61.300 0.008 0.000 1.173 35 I CB 2.124 40.136 38.000 0.020 0.000 1.338 35 I HN 0.386 nan 8.210 nan 0.000 0.456 36 V N 4.426 124.309 119.914 -0.052 0.000 2.398 36 V HA 0.344 4.464 4.120 0.000 0.000 0.282 36 V C 0.471 176.605 176.094 0.068 0.000 1.014 36 V CA -0.644 61.651 62.300 -0.007 0.000 0.838 36 V CB 1.521 33.324 31.823 -0.033 0.000 1.018 36 V HN 0.930 nan 8.190 nan 0.000 0.432 37 G N 2.622 111.451 108.800 0.047 0.000 2.343 37 G HA2 0.272 4.232 3.960 0.000 0.000 0.254 37 G HA3 0.272 4.232 3.960 0.000 0.000 0.254 37 G C 0.478 175.420 174.900 0.070 0.000 1.277 37 G CA 0.003 45.128 45.100 0.043 0.000 0.909 37 G HN 0.867 nan 8.290 nan 0.000 0.502 38 C N 2.166 121.501 119.300 0.059 0.000 3.240 38 C HA 0.205 4.665 4.460 0.000 0.000 0.271 38 C C 0.461 175.480 174.990 0.048 0.000 1.534 38 C CA -0.885 58.180 59.018 0.078 0.000 1.796 38 C CB -0.936 26.856 27.740 0.086 0.000 2.892 38 C HN 0.794 nan 8.230 nan 0.000 0.566 39 D N 1.563 121.965 120.400 0.003 0.000 2.359 39 D HA 0.278 4.918 4.640 0.000 0.000 0.230 39 D C -1.493 174.827 176.300 0.033 0.000 1.118 39 D CA -1.642 52.337 54.000 -0.034 0.000 0.844 39 D CB 1.362 42.120 40.800 -0.070 0.000 1.059 39 D HN -0.034 nan 8.370 nan 0.000 0.493 40 P HA -0.228 nan 4.420 nan 0.000 0.218 40 P C 1.163 178.495 177.300 0.055 0.000 1.146 40 P CA 0.906 64.075 63.100 0.114 0.000 0.820 40 P CB 0.210 32.026 31.700 0.193 0.000 0.778 41 K N -0.006 120.410 120.400 0.027 0.000 2.209 41 K HA -0.038 4.282 4.320 0.000 0.000 0.204 41 K C 0.410 177.013 176.600 0.006 0.000 1.048 41 K CA 1.054 57.347 56.287 0.010 0.000 0.940 41 K CB -0.892 31.603 32.500 -0.008 0.000 0.729 41 K HN 0.059 nan 8.250 nan 0.000 0.451 42 A N 2.407 125.230 122.820 0.006 0.000 1.726 42 A HA -0.136 4.184 4.320 0.000 0.000 0.224 42 A C -0.106 177.474 177.584 -0.007 0.000 1.317 42 A CA 1.126 53.165 52.037 0.003 0.000 0.685 42 A CB -1.602 17.402 19.000 0.007 0.000 1.175 42 A HN 0.634 nan 8.150 nan 0.000 0.230 43 D N -0.103 120.288 120.400 -0.014 0.000 2.901 43 D HA 0.002 4.642 4.640 0.000 0.000 0.392 43 D C 0.445 176.727 176.300 -0.031 0.000 1.336 43 D CA 0.432 54.419 54.000 -0.021 0.000 0.983 43 D CB -1.117 39.670 40.800 -0.023 0.000 1.715 43 D HN 0.518 nan 8.370 nan 0.000 0.357 44 S N 0.161 115.844 115.700 -0.029 0.000 2.607 44 S HA 0.006 4.476 4.470 0.000 0.000 0.224 44 S C 1.666 176.242 174.600 -0.040 0.000 0.969 44 S CA 1.365 59.543 58.200 -0.036 0.000 0.927 44 S CB 0.008 63.193 63.200 -0.024 0.000 0.772 44 S HN 0.628 nan 8.310 nan 0.000 0.533 45 T N -1.386 113.146 114.554 -0.036 0.000 2.966 45 T HA 0.229 4.579 4.350 0.000 0.000 0.254 45 T C 1.447 176.120 174.700 -0.046 0.000 0.961 45 T CA -0.464 61.611 62.100 -0.042 0.000 0.915 45 T CB -0.040 68.809 68.868 -0.033 0.000 1.186 45 T HN 0.127 nan 8.240 nan 0.000 0.505 46 R N 1.206 121.686 120.500 -0.034 0.000 2.159 46 R HA -0.073 4.267 4.340 0.000 0.000 0.252 46 R C 2.041 178.330 176.300 -0.019 0.000 1.144 46 R CA 1.976 58.063 56.100 -0.021 0.000 0.961 46 R CB -0.954 29.337 30.300 -0.015 0.000 0.877 46 R HN 0.355 nan 8.270 nan 0.000 0.444 47 L N 0.461 121.663 121.223 -0.035 0.000 2.549 47 L HA -0.107 4.233 4.340 0.000 0.000 0.229 47 L C 1.845 178.682 176.870 -0.056 0.000 1.158 47 L CA 0.453 55.273 54.840 -0.032 0.000 0.842 47 L CB -0.072 41.944 42.059 -0.072 0.000 0.952 47 L HN 0.265 nan 8.230 nan 0.000 0.452 48 I N -1.127 119.382 120.570 -0.101 0.000 3.445 48 I HA -0.053 4.117 4.170 0.000 0.000 0.288 48 I C 1.936 177.863 176.117 -0.317 0.000 1.198 48 I CA 0.897 62.113 61.300 -0.141 0.000 1.417 48 I CB -0.051 37.905 38.000 -0.073 0.000 1.205 48 I HN 0.190 nan 8.210 nan 0.000 0.448 49 L N -0.170 120.899 121.223 -0.257 0.000 2.567 49 L HA 0.098 4.438 4.340 0.000 0.000 0.225 49 L C 0.964 177.681 176.870 -0.254 0.000 1.119 49 L CA 0.189 54.862 54.840 -0.277 0.000 0.871 49 L CB -0.299 41.696 42.059 -0.106 0.000 1.036 49 L HN 0.265 nan 8.230 nan 0.000 0.459 50 H N -2.260 116.814 119.070 0.006 0.000 4.158 50 H HA -0.192 4.364 4.556 0.000 0.000 0.150 50 H C 1.267 176.593 175.328 -0.003 0.000 0.823 50 H CA 0.801 56.850 56.048 0.001 0.000 1.252 50 H CB -1.410 28.361 29.762 0.014 0.000 0.889 50 H HN 0.399 nan 8.280 nan 0.000 0.437 51 S N 0.680 116.425 115.700 0.075 0.000 2.566 51 S HA 0.106 4.576 4.470 0.000 0.000 0.280 51 S C 1.595 176.212 174.600 0.028 0.000 1.343 51 S CA 0.635 58.860 58.200 0.041 0.000 1.036 51 S CB 1.414 64.621 63.200 0.013 0.000 0.866 51 S HN 0.524 nan 8.310 nan 0.000 0.526 52 K N 2.078 122.490 120.400 0.019 0.000 2.167 52 K HA 0.195 4.515 4.320 0.000 0.000 0.203 52 K C 0.073 176.674 176.600 0.002 0.000 1.052 52 K CA 1.003 57.295 56.287 0.009 0.000 0.956 52 K CB -0.069 32.435 32.500 0.007 0.000 0.735 52 K HN 0.727 nan 8.250 nan 0.000 0.451 53 A N 1.503 124.324 122.820 0.001 0.000 2.495 53 A HA 0.119 4.439 4.320 0.000 0.000 0.297 53 A C -1.185 176.396 177.584 -0.004 0.000 1.036 53 A CA -0.720 51.315 52.037 -0.003 0.000 0.982 53 A CB 0.764 19.762 19.000 -0.003 0.000 1.476 53 A HN 0.283 nan 8.150 nan 0.000 0.393 54 Q N 1.644 121.440 119.800 -0.007 0.000 2.524 54 Q HA 0.111 4.451 4.340 0.000 0.000 0.246 54 Q C -0.247 175.748 176.000 -0.008 0.000 1.063 54 Q CA -0.223 55.575 55.803 -0.008 0.000 0.945 54 Q CB 0.434 29.165 28.738 -0.011 0.000 1.292 54 Q HN 0.748 nan 8.270 nan 0.000 0.518 55 N N 2.484 121.178 118.700 -0.010 0.000 2.411 55 N HA 0.048 4.788 4.740 0.000 0.000 0.259 55 N C -0.392 175.106 175.510 -0.019 0.000 1.103 55 N CA 0.101 53.143 53.050 -0.014 0.000 0.954 55 N CB 0.956 39.434 38.487 -0.015 0.000 1.085 55 N HN 0.586 nan 8.380 nan 0.000 0.485 56 T N -0.508 114.034 114.554 -0.020 0.000 2.899 56 T HA 0.211 4.561 4.350 0.000 0.000 0.295 56 T C 1.787 176.458 174.700 -0.048 0.000 1.033 56 T CA -0.618 61.468 62.100 -0.023 0.000 1.084 56 T CB 0.742 69.603 68.868 -0.013 0.000 0.979 56 T HN 0.177 nan 8.240 nan 0.000 0.532 57 I N 2.058 122.589 120.570 -0.064 0.000 2.091 57 I HA -0.178 3.992 4.170 0.000 0.000 0.239 57 I C 2.622 178.671 176.117 -0.113 0.000 1.061 57 I CA 1.638 62.861 61.300 -0.129 0.000 1.317 57 I CB -0.604 37.303 38.000 -0.154 0.000 1.031 57 I HN 0.645 nan 8.210 nan 0.000 0.401 58 M N -0.276 119.280 119.600 -0.074 0.000 2.252 58 M HA -0.250 4.230 4.480 0.000 0.000 0.257 58 M C 2.060 178.331 176.300 -0.049 0.000 1.077 58 M CA 1.596 56.863 55.300 -0.055 0.000 1.066 58 M CB -1.480 31.102 32.600 -0.030 0.000 1.380 58 M HN 0.412 nan 8.290 nan 0.000 0.412 59 E N -0.090 120.083 120.200 -0.046 0.000 2.011 59 E HA -0.060 4.290 4.350 0.000 0.000 0.191 59 E C 2.000 178.574 176.600 -0.044 0.000 0.980 59 E CA 0.997 57.376 56.400 -0.036 0.000 0.814 59 E CB -0.199 29.485 29.700 -0.028 0.000 0.775 59 E HN 0.461 nan 8.360 nan 0.000 0.454 60 M N 0.992 120.560 119.600 -0.054 0.000 2.346 60 M HA -0.129 4.351 4.480 0.000 0.000 0.263 60 M C 2.321 178.579 176.300 -0.071 0.000 1.064 60 M CA 1.340 56.605 55.300 -0.057 0.000 1.083 60 M CB -0.250 32.311 32.600 -0.065 0.000 1.399 60 M HN 0.106 nan 8.290 nan 0.000 0.435 61 A N 0.489 123.253 122.820 -0.093 0.000 1.968 61 A HA 0.170 4.490 4.320 0.000 0.000 0.217 61 A C 2.215 179.765 177.584 -0.056 0.000 1.169 61 A CA 1.473 53.452 52.037 -0.097 0.000 0.638 61 A CB -0.618 18.308 19.000 -0.122 0.000 0.812 61 A HN 0.487 nan 8.150 nan 0.000 0.446 62 A N -0.513 122.280 122.820 -0.045 0.000 2.302 62 A HA 0.255 4.575 4.320 0.000 0.000 0.219 62 A C 0.647 178.218 177.584 -0.023 0.000 1.243 62 A CA 0.310 52.330 52.037 -0.029 0.000 0.856 62 A CB -0.276 18.709 19.000 -0.025 0.000 0.893 62 A HN 0.541 nan 8.150 nan 0.000 0.491 63 E N -1.351 118.833 120.200 -0.026 0.000 3.428 63 E HA 0.486 4.836 4.350 0.000 0.000 0.191 63 E C 0.217 176.806 176.600 -0.017 0.000 0.980 63 E CA 0.471 56.860 56.400 -0.019 0.000 1.305 63 E CB 0.760 30.449 29.700 -0.019 0.000 1.105 63 E HN 0.454 nan 8.360 nan 0.000 0.455 64 A N -0.411 122.398 122.820 -0.017 0.000 2.260 64 A HA 0.526 4.846 4.320 0.000 0.000 0.153 64 A C 1.090 178.670 177.584 -0.007 0.000 1.906 64 A CA 0.465 52.495 52.037 -0.012 0.000 1.444 64 A CB 0.454 19.444 19.000 -0.016 0.000 1.615 64 A HN 0.413 nan 8.150 nan 0.000 0.356 65 G N -1.259 107.534 108.800 -0.012 0.000 1.828 65 G HA2 0.062 4.022 3.960 0.000 0.000 0.128 65 G HA3 0.062 4.022 3.960 0.000 0.000 0.128 65 G C 0.864 175.758 174.900 -0.009 0.000 2.299 65 G CA 1.012 46.108 45.100 -0.007 0.000 1.389 65 G HN 0.653 nan 8.290 nan 0.000 0.437 66 T N -0.722 113.829 114.554 -0.006 0.000 3.480 66 T HA 0.569 4.919 4.350 0.000 0.000 0.229 66 T C 1.543 176.230 174.700 -0.022 0.000 0.944 66 T CA 2.205 64.302 62.100 -0.005 0.000 1.388 66 T CB 0.297 69.172 68.868 0.012 0.000 1.180 66 T HN 0.733 nan 8.240 nan 0.000 0.414 67 V N 0.620 120.527 119.914 -0.011 0.000 4.655 67 V HA 0.090 4.210 4.120 0.000 0.000 0.145 67 V C 0.435 176.526 176.094 -0.006 0.000 1.292 67 V CA -0.009 62.257 62.300 -0.056 0.000 1.119 67 V CB -0.126 31.697 31.823 0.000 0.000 1.286 67 V HN 0.502 nan 8.190 nan 0.000 0.626 68 E N 2.019 122.316 120.200 0.161 0.000 2.428 68 E HA -0.067 4.283 4.350 0.000 0.000 0.199 68 E C 0.671 177.372 176.600 0.169 0.000 1.172 68 E CA 0.769 57.350 56.400 0.301 0.000 0.941 68 E CB -0.994 28.842 29.700 0.226 0.000 1.001 68 E HN 0.708 nan 8.360 nan 0.000 0.501 69 D N 0.218 120.671 120.400 0.088 0.000 2.249 69 D HA 0.013 4.653 4.640 0.000 0.000 0.205 69 D C 0.844 177.178 176.300 0.057 0.000 0.962 69 D CA 0.340 54.371 54.000 0.052 0.000 0.860 69 D CB -0.060 40.749 40.800 0.015 0.000 0.955 69 D HN 0.296 nan 8.370 nan 0.000 0.505 70 L N -0.992 120.270 121.223 0.065 0.000 2.585 70 L HA 0.792 5.132 4.340 0.000 0.000 0.260 70 L C -0.200 176.792 176.870 0.202 0.000 1.085 70 L CA -1.390 53.495 54.840 0.075 0.000 0.913 70 L CB -0.388 41.667 42.059 -0.006 0.000 1.638 70 L HN -0.357 nan 8.230 nan 0.000 0.531 71 E N -1.097 119.223 120.200 0.201 0.000 2.383 71 E HA 0.424 4.774 4.350 0.000 0.000 0.275 71 E C 0.394 177.147 176.600 0.255 0.000 0.918 71 E CA -0.632 55.918 56.400 0.251 0.000 0.764 71 E CB 1.346 31.113 29.700 0.113 0.000 1.252 71 E HN 0.681 nan 8.360 nan 0.000 0.449 72 L N 1.090 122.460 121.223 0.245 0.000 2.357 72 L HA -0.090 4.250 4.340 0.000 0.000 0.220 72 L C 1.123 178.051 176.870 0.096 0.000 1.123 72 L CA 1.662 56.616 54.840 0.190 0.000 0.782 72 L CB -1.088 41.002 42.059 0.051 0.000 0.910 72 L HN 0.553 nan 8.230 nan 0.000 0.442 73 E N 1.815 122.058 120.200 0.072 0.000 2.097 73 E HA -0.212 4.138 4.350 0.000 0.000 0.196 73 E C 1.249 177.870 176.600 0.035 0.000 1.000 73 E CA 1.834 58.259 56.400 0.040 0.000 0.804 73 E CB -0.161 29.559 29.700 0.033 0.000 0.740 73 E HN 0.932 nan 8.360 nan 0.000 0.454 74 D N -1.697 118.728 120.400 0.043 0.000 2.440 74 D HA 0.050 4.690 4.640 0.000 0.000 0.216 74 D C 1.189 177.501 176.300 0.020 0.000 1.150 74 D CA -0.008 54.007 54.000 0.024 0.000 0.832 74 D CB 0.249 41.059 40.800 0.016 0.000 0.992 74 D HN -0.018 nan 8.370 nan 0.000 0.502 75 V N -0.480 119.460 119.914 0.043 0.000 3.219 75 V HA 0.225 4.345 4.120 0.000 0.000 0.240 75 V C 0.239 176.355 176.094 0.036 0.000 1.222 75 V CA -0.092 62.228 62.300 0.033 0.000 1.181 75 V CB 0.307 32.164 31.823 0.058 0.000 0.941 75 V HN 0.163 nan 8.190 nan 0.000 0.471 76 L N 2.021 123.271 121.223 0.046 0.000 2.265 76 L HA 0.672 5.012 4.340 0.000 0.000 0.289 76 L C -0.608 176.262 176.870 0.000 0.000 1.033 76 L CA -0.170 54.680 54.840 0.017 0.000 0.814 76 L CB 0.768 42.832 42.059 0.009 0.000 1.203 76 L HN -0.011 nan 8.230 nan 0.000 0.423 77 K N 4.066 124.460 120.400 -0.011 0.000 2.259 77 K HA 0.804 5.124 4.320 0.000 0.000 0.252 77 K C -0.806 175.778 176.600 -0.025 0.000 0.936 77 K CA -0.307 55.971 56.287 -0.017 0.000 0.810 77 K CB 2.081 34.570 32.500 -0.018 0.000 1.143 77 K HN 0.626 nan 8.250 nan 0.000 0.427 78 A N 2.066 124.870 122.820 -0.026 0.000 2.253 78 A HA 0.658 4.978 4.320 0.000 0.000 0.316 78 A C 0.365 177.926 177.584 -0.038 0.000 1.327 78 A CA -0.122 51.896 52.037 -0.030 0.000 0.917 78 A CB 0.195 19.178 19.000 -0.029 0.000 1.162 78 A HN 0.704 nan 8.150 nan 0.000 0.535 79 G N 0.440 109.215 108.800 -0.042 0.000 2.849 79 G HA2 0.424 4.384 3.960 0.000 0.000 0.174 79 G HA3 0.424 4.384 3.960 0.000 0.000 0.174 79 G C -0.013 174.878 174.900 -0.015 0.000 1.370 79 G CA -0.676 44.387 45.100 -0.062 0.000 1.040 79 G HN 0.788 nan 8.290 nan 0.000 0.582 80 Y N 0.589 120.814 120.300 -0.124 0.000 2.890 80 Y HA 0.237 4.787 4.550 0.000 0.000 0.341 80 Y C 1.431 177.310 175.900 -0.035 0.000 1.269 80 Y CA 1.117 59.185 58.100 -0.053 0.000 1.517 80 Y CB 0.251 38.691 38.460 -0.033 0.000 1.314 80 Y HN 1.284 nan 8.280 nan 0.000 0.622 81 G N 3.196 111.461 108.800 -0.893 0.000 2.321 81 G HA2 -0.135 3.825 3.960 0.000 0.000 0.287 81 G HA3 -0.135 3.825 3.960 0.000 0.000 0.287 81 G C 1.034 175.818 174.900 -0.192 0.000 1.018 81 G CA 0.902 45.662 45.100 -0.567 0.000 0.855 81 G HN 2.236 nan 8.290 nan 0.000 0.507 82 G N -2.523 106.187 108.800 -0.151 0.000 2.269 82 G HA2 -0.096 3.864 3.960 0.000 0.000 0.277 82 G HA3 -0.096 3.864 3.960 0.000 0.000 0.277 82 G C 0.614 175.493 174.900 -0.035 0.000 1.008 82 G CA 0.653 45.708 45.100 -0.075 0.000 0.774 82 G HN 1.670 nan 8.290 nan 0.000 0.511 83 V N 0.003 119.909 119.914 -0.013 0.000 2.655 83 V HA 0.235 4.355 4.120 0.000 0.000 0.300 83 V C 0.903 176.993 176.094 -0.006 0.000 1.044 83 V CA 0.351 62.659 62.300 0.013 0.000 1.095 83 V CB 1.168 33.018 31.823 0.044 0.000 0.952 83 V HN 0.372 nan 8.190 nan 0.000 0.485 84 K N 3.768 124.161 120.400 -0.011 0.000 2.159 84 K HA 0.694 5.014 4.320 0.000 0.000 0.266 84 K C -0.815 175.767 176.600 -0.031 0.000 0.975 84 K CA -0.405 55.865 56.287 -0.030 0.000 0.865 84 K CB 1.326 33.797 32.500 -0.049 0.000 1.087 84 K HN 0.897 nan 8.250 nan 0.000 0.446 85 C N 0.108 119.389 119.300 -0.031 0.000 2.880 85 C HA 0.788 5.248 4.460 0.000 0.000 0.320 85 C C -0.477 174.500 174.990 -0.022 0.000 1.176 85 C CA -1.146 57.855 59.018 -0.028 0.000 1.390 85 C CB 0.241 27.966 27.740 -0.025 0.000 1.846 85 C HN 0.662 nan 8.230 nan 0.000 0.478 86 V N -1.373 118.532 119.914 -0.015 0.000 2.888 86 V HA 0.722 4.842 4.120 0.000 0.000 0.309 86 V C -0.985 175.116 176.094 0.011 0.000 1.114 86 V CA -0.470 61.831 62.300 0.001 0.000 0.940 86 V CB 1.859 33.693 31.823 0.018 0.000 1.021 86 V HN 0.963 nan 8.190 nan 0.000 0.426 87 E N 2.369 122.576 120.200 0.011 0.000 2.166 87 E HA 0.467 4.817 4.350 0.000 0.000 0.275 87 E C 0.276 176.890 176.600 0.024 0.000 0.941 87 E CA -0.528 55.882 56.400 0.017 0.000 0.784 87 E CB 2.167 31.870 29.700 0.006 0.000 1.115 87 E HN 0.785 nan 8.360 nan 0.000 0.399 88 S N 1.912 117.639 115.700 0.044 0.000 2.404 88 S HA 0.012 4.482 4.470 0.000 0.000 0.216 88 S C 0.822 175.434 174.600 0.021 0.000 1.039 88 S CA 0.973 59.202 58.200 0.048 0.000 1.062 88 S CB -0.142 63.103 63.200 0.074 0.000 1.046 88 S HN 0.811 nan 8.310 nan 0.000 0.415 89 G N -0.463 108.353 108.800 0.027 0.000 2.326 89 G HA2 0.408 4.369 3.960 0.000 0.000 0.299 89 G HA3 0.408 4.369 3.960 0.000 0.000 0.299 89 G C -0.338 174.578 174.900 0.026 0.000 1.643 89 G CA -0.673 44.435 45.100 0.015 0.000 0.916 89 G HN 0.589 nan 8.290 nan 0.000 0.700 90 G N 2.582 111.398 108.800 0.026 0.000 2.380 90 G HA2 0.583 4.543 3.960 0.000 0.000 0.242 90 G HA3 0.583 4.543 3.960 0.000 0.000 0.242 90 G C -1.170 173.742 174.900 0.021 0.000 1.298 90 G CA -0.351 44.770 45.100 0.035 0.000 0.878 90 G HN 0.630 nan 8.290 nan 0.000 0.542 91 P HA 0.110 nan 4.420 nan 0.000 0.269 91 P C -0.316 176.985 177.300 0.002 0.000 1.215 91 P CA -0.260 62.841 63.100 0.001 0.000 0.780 91 P CB 1.028 32.719 31.700 -0.015 0.000 0.898 92 E N 2.782 122.980 120.200 -0.004 0.000 2.328 92 E HA 0.138 4.488 4.350 0.000 0.000 0.265 92 E C -1.958 174.641 176.600 -0.002 0.000 1.057 92 E CA -1.599 54.799 56.400 -0.003 0.000 0.916 92 E CB -0.713 28.983 29.700 -0.006 0.000 0.993 92 E HN 0.308 nan 8.360 nan 0.000 0.446 93 P HA -0.178 nan 4.420 nan 0.000 0.262 93 P C 0.987 178.288 177.300 0.001 0.000 1.151 93 P CA 1.615 64.717 63.100 0.005 0.000 0.757 93 P CB 0.390 32.093 31.700 0.006 0.000 0.754 94 G N 1.958 110.759 108.800 0.001 0.000 3.078 94 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 94 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 94 G C 0.122 175.019 174.900 -0.006 0.000 1.306 94 G CA 0.390 45.489 45.100 -0.001 0.000 0.841 94 G HN 0.802 nan 8.290 nan 0.000 0.530 95 V N -1.764 118.146 119.914 -0.007 0.000 2.357 95 V HA 0.885 5.005 4.120 0.000 0.000 0.284 95 V C 0.379 176.465 176.094 -0.014 0.000 1.018 95 V CA -0.056 62.238 62.300 -0.010 0.000 0.841 95 V CB 0.779 32.598 31.823 -0.008 0.000 0.991 95 V HN 2.406 nan 8.190 nan 0.000 0.437 96 G N 2.158 110.945 108.800 -0.021 0.000 2.931 96 G HA2 0.070 4.030 3.960 0.000 0.000 0.675 96 G HA3 0.070 4.030 3.960 0.000 0.000 0.675 96 G C -0.619 174.255 174.900 -0.044 0.000 1.339 96 G CA -0.382 44.702 45.100 -0.026 0.000 0.866 96 G HN 1.771 nan 8.290 nan 0.000 0.616 97 C N 3.659 122.927 119.300 -0.055 0.000 2.415 97 C HA 0.735 5.195 4.460 0.000 0.000 0.369 97 C C 2.127 177.054 174.990 -0.105 0.000 1.279 97 C CA 0.683 59.645 59.018 -0.093 0.000 1.886 97 C CB 0.013 27.702 27.740 -0.084 0.000 2.468 97 C HN 2.044 nan 8.230 nan 0.000 0.553 98 A N 5.126 127.843 122.820 -0.171 0.000 1.917 98 A HA 0.012 4.332 4.320 0.000 0.000 0.219 98 A C 2.271 179.796 177.584 -0.098 0.000 1.182 98 A CA 2.341 54.298 52.037 -0.133 0.000 0.633 98 A CB -1.340 17.529 19.000 -0.219 0.000 0.819 98 A HN 1.444 nan 8.150 nan 0.000 0.448 99 G N -0.281 108.418 108.800 -0.168 0.000 2.476 99 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 99 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 99 G C 1.744 176.630 174.900 -0.024 0.000 1.164 99 G CA 1.206 46.262 45.100 -0.073 0.000 0.768 99 G HN 0.511 nan 8.290 nan 0.000 0.560 100 R N 1.181 121.660 120.500 -0.035 0.000 2.115 100 R HA -0.115 4.225 4.340 0.000 0.000 0.239 100 R C 2.724 179.027 176.300 0.005 0.000 1.133 100 R CA 2.288 58.381 56.100 -0.012 0.000 0.935 100 R CB -1.472 28.816 30.300 -0.019 0.000 0.853 100 R HN 0.282 nan 8.270 nan 0.000 0.433 101 G N 0.188 108.989 108.800 0.002 0.000 2.499 101 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 101 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 101 G C 1.568 176.491 174.900 0.038 0.000 1.109 101 G CA 1.035 46.143 45.100 0.014 0.000 0.749 101 G HN 0.292 nan 8.290 nan 0.000 0.568 102 V N 0.886 120.830 119.914 0.049 0.000 2.256 102 V HA -0.062 4.058 4.120 0.000 0.000 0.240 102 V C 2.490 178.637 176.094 0.088 0.000 1.036 102 V CA 1.316 63.664 62.300 0.080 0.000 1.008 102 V CB -0.629 31.242 31.823 0.079 0.000 0.648 102 V HN 0.422 nan 8.190 nan 0.000 0.453 103 I N 1.164 121.771 120.570 0.061 0.000 2.113 103 I HA -0.381 3.789 4.170 0.000 0.000 0.242 103 I C 2.802 178.976 176.117 0.095 0.000 1.064 103 I CA 2.675 64.015 61.300 0.066 0.000 1.320 103 I CB -0.377 37.647 38.000 0.039 0.000 1.028 103 I HN 0.640 nan 8.210 nan 0.000 0.406 104 T N -0.652 113.948 114.554 0.077 0.000 2.778 104 T HA -0.188 4.162 4.350 0.000 0.000 0.269 104 T C 1.804 176.581 174.700 0.129 0.000 1.050 104 T CA 1.292 63.444 62.100 0.086 0.000 1.137 104 T CB -0.787 68.105 68.868 0.040 0.000 0.860 104 T HN 0.503 nan 8.240 nan 0.000 0.468 105 A N 1.092 123.986 122.820 0.122 0.000 1.930 105 A HA 0.275 4.595 4.320 0.000 0.000 0.215 105 A C 2.329 180.068 177.584 0.258 0.000 1.176 105 A CA 0.899 53.031 52.037 0.158 0.000 0.632 105 A CB -0.532 18.538 19.000 0.117 0.000 0.819 105 A HN 0.607 nan 8.150 nan 0.000 0.445 106 I N -0.127 120.594 120.570 0.252 0.000 2.141 106 I HA -0.222 3.948 4.170 0.000 0.000 0.236 106 I C 2.076 178.378 176.117 0.309 0.000 1.071 106 I CA 1.470 62.968 61.300 0.330 0.000 1.345 106 I CB -0.743 37.418 38.000 0.269 0.000 1.066 106 I HN 0.207 nan 8.210 nan 0.000 0.406 107 N N 0.912 119.742 118.700 0.217 0.000 2.184 107 N HA -0.260 4.481 4.740 0.000 0.000 0.190 107 N C 1.634 177.266 175.510 0.203 0.000 1.011 107 N CA 1.475 54.630 53.050 0.175 0.000 0.867 107 N CB -0.506 38.061 38.487 0.132 0.000 0.993 107 N HN 0.311 nan 8.380 nan 0.000 0.433 108 F N 1.107 121.113 119.950 0.094 0.000 2.060 108 F HA -0.007 4.520 4.527 0.000 0.000 0.295 108 F C 1.847 177.695 175.800 0.080 0.000 1.120 108 F CA 1.136 59.177 58.000 0.068 0.000 1.205 108 F CB -0.443 38.586 39.000 0.049 0.000 0.986 108 F HN -0.044 nan 8.300 nan 0.000 0.470 109 L N 0.091 121.412 121.223 0.164 0.000 2.081 109 L HA -0.249 4.091 4.340 0.000 0.000 0.212 109 L C 2.403 179.330 176.870 0.095 0.000 1.080 109 L CA 1.821 56.664 54.840 0.005 0.000 0.754 109 L CB -0.939 41.105 42.059 -0.026 0.000 0.893 109 L HN 0.269 nan 8.230 nan 0.000 0.433 110 E N -0.019 120.357 120.200 0.293 0.000 2.031 110 E HA -0.273 4.077 4.350 0.000 0.000 0.193 110 E C 2.095 178.739 176.600 0.074 0.000 0.994 110 E CA 1.389 57.943 56.400 0.256 0.000 0.800 110 E CB -0.058 29.729 29.700 0.145 0.000 0.752 110 E HN 0.445 nan 8.360 nan 0.000 0.447 111 E N 0.750 120.943 120.200 -0.012 0.000 2.033 111 E HA -0.232 4.118 4.350 0.000 0.000 0.199 111 E C 1.140 177.658 176.600 -0.136 0.000 1.011 111 E CA 1.373 57.726 56.400 -0.078 0.000 0.815 111 E CB 0.093 29.731 29.700 -0.104 0.000 0.755 111 E HN 0.069 nan 8.360 nan 0.000 0.451 112 E N -0.514 119.520 120.200 -0.276 0.000 2.365 112 E HA 0.131 4.481 4.350 0.000 0.000 0.188 112 E C 0.076 176.590 176.600 -0.143 0.000 1.102 112 E CA 0.491 56.745 56.400 -0.244 0.000 0.927 112 E CB 0.253 29.725 29.700 -0.380 0.000 1.073 112 E HN 0.432 nan 8.360 nan 0.000 0.467 113 G N 1.064 109.824 108.800 -0.066 0.000 2.357 113 G HA2 -0.293 3.667 3.960 0.000 0.000 0.282 113 G HA3 -0.293 3.667 3.960 0.000 0.000 0.282 113 G C 0.822 175.699 174.900 -0.039 0.000 0.910 113 G CA 0.338 45.444 45.100 0.010 0.000 1.267 113 G HN 0.437 nan 8.290 nan 0.000 0.476 114 A N -0.469 122.269 122.820 -0.138 0.000 2.238 114 A HA 0.411 4.731 4.320 0.000 0.000 0.208 114 A C 1.619 179.009 177.584 -0.323 0.000 1.177 114 A CA 1.477 53.360 52.037 -0.256 0.000 0.804 114 A CB -0.038 18.751 19.000 -0.353 0.000 0.823 114 A HN 0.667 nan 8.150 nan 0.000 0.482 115 Y N 0.638 120.921 120.300 -0.028 0.000 2.226 115 Y HA 0.069 4.619 4.550 0.000 0.000 0.281 115 Y C 0.657 176.540 175.900 -0.027 0.000 1.107 115 Y CA 0.326 58.411 58.100 -0.025 0.000 1.109 115 Y CB -0.411 38.040 38.460 -0.014 0.000 1.047 115 Y HN 0.163 nan 8.280 nan 0.000 0.494 116 E N 2.237 122.534 120.200 0.162 0.000 2.672 116 E HA -0.061 4.289 4.350 0.000 0.000 0.234 116 E C -0.853 175.767 176.600 0.033 0.000 1.162 116 E CA 0.855 57.297 56.400 0.070 0.000 0.952 116 E CB -0.287 29.440 29.700 0.045 0.000 0.987 116 E HN 0.431 nan 8.360 nan 0.000 0.507 117 D N 2.032 122.446 120.400 0.024 0.000 4.301 117 D HA 0.031 4.672 4.640 0.000 0.000 0.244 117 D C -0.777 175.526 176.300 0.004 0.000 1.450 117 D CA -0.194 53.809 54.000 0.004 0.000 0.805 117 D CB -0.096 40.697 40.800 -0.013 0.000 1.354 117 D HN 0.240 nan 8.370 nan 0.000 0.861 118 D N -0.570 119.834 120.400 0.006 0.000 3.059 118 D HA -0.225 4.415 4.640 0.000 0.000 0.213 118 D C 0.138 176.445 176.300 0.010 0.000 1.144 118 D CA 0.498 54.500 54.000 0.005 0.000 0.975 118 D CB -0.878 39.925 40.800 0.004 0.000 1.125 118 D HN 0.309 nan 8.370 nan 0.000 0.412 119 L N 1.989 123.221 121.223 0.015 0.000 2.540 119 L HA -0.007 4.333 4.340 0.000 0.000 0.276 119 L C 1.650 178.519 176.870 -0.002 0.000 1.212 119 L CA 1.182 56.038 54.840 0.026 0.000 0.893 119 L CB 0.420 42.501 42.059 0.036 0.000 1.138 119 L HN -0.082 nan 8.230 nan 0.000 0.491 120 D N 2.467 122.880 120.400 0.022 0.000 2.324 120 D HA 0.094 4.734 4.640 0.000 0.000 0.212 120 D C -0.032 176.055 176.300 -0.355 0.000 0.984 120 D CA 0.991 54.932 54.000 -0.099 0.000 0.885 120 D CB 0.439 41.279 40.800 0.066 0.000 0.996 120 D HN 0.242 nan 8.370 nan 0.000 0.505 121 F N -0.343 119.612 119.950 0.009 0.000 2.629 121 F HA 0.445 4.972 4.527 0.000 0.000 0.316 121 F C -0.539 175.198 175.800 -0.105 0.000 1.081 121 F CA -1.162 56.796 58.000 -0.069 0.000 0.954 121 F CB 2.740 41.776 39.000 0.060 0.000 1.337 121 F HN -0.407 nan 8.300 nan 0.000 0.474 122 V N 2.914 122.774 119.914 -0.090 0.000 2.653 122 V HA 0.543 4.663 4.120 0.000 0.000 0.298 122 V C -2.061 173.790 176.094 -0.405 0.000 1.097 122 V CA -0.535 61.674 62.300 -0.152 0.000 0.908 122 V CB 1.143 32.905 31.823 -0.102 0.000 1.024 122 V HN 0.566 nan 8.190 nan 0.000 0.435 123 F N 6.676 126.593 119.950 -0.057 0.000 2.444 123 F HA 0.610 5.137 4.527 0.000 0.000 0.342 123 F C -0.465 175.271 175.800 -0.106 0.000 1.121 123 F CA -0.520 57.475 58.000 -0.008 0.000 0.997 123 F CB 1.807 40.826 39.000 0.031 0.000 1.130 123 F HN 0.481 nan 8.300 nan 0.000 0.454 124 Y N 1.612 122.032 120.300 0.200 0.000 2.594 124 Y HA 0.170 4.720 4.550 0.000 0.000 0.342 124 Y C 0.122 176.057 175.900 0.057 0.000 1.010 124 Y CA -1.051 57.117 58.100 0.113 0.000 1.270 124 Y CB 0.301 38.813 38.460 0.087 0.000 1.125 124 Y HN 0.464 nan 8.280 nan 0.000 0.513 125 D N 3.240 123.724 120.400 0.140 0.000 2.346 125 D HA 0.220 4.860 4.640 0.000 0.000 0.267 125 D C -0.973 175.282 176.300 -0.075 0.000 1.320 125 D CA 0.291 54.306 54.000 0.026 0.000 0.951 125 D CB 0.439 41.239 40.800 -0.001 0.000 1.079 125 D HN 0.171 nan 8.370 nan 0.000 0.509 126 V N 5.480 125.237 119.914 -0.261 0.000 2.448 126 V HA 0.218 4.338 4.120 0.000 0.000 0.295 126 V C 0.293 176.012 176.094 -0.624 0.000 1.025 126 V CA -1.103 60.885 62.300 -0.521 0.000 0.859 126 V CB 1.638 32.852 31.823 -1.015 0.000 0.988 126 V HN 0.510 nan 8.190 nan 0.000 0.431 127 L N 4.459 125.361 121.223 -0.535 0.000 2.477 127 L HA 0.522 4.862 4.340 0.000 0.000 0.272 127 L C 0.890 177.376 176.870 -0.640 0.000 1.157 127 L CA 0.285 54.782 54.840 -0.571 0.000 0.889 127 L CB 0.609 42.267 42.059 -0.669 0.000 1.158 127 L HN 0.844 nan 8.230 nan 0.000 0.473 128 G N 3.885 112.521 108.800 -0.273 0.000 4.829 128 G HA2 0.075 4.035 3.960 0.000 0.000 0.320 128 G HA3 0.075 4.035 3.960 0.000 0.000 0.320 128 G C 0.049 174.928 174.900 -0.035 0.000 1.445 128 G CA -0.360 44.743 45.100 0.005 0.000 1.151 128 G HN 0.741 nan 8.290 nan 0.000 0.572 129 D N 0.558 120.889 120.400 -0.116 0.000 2.454 129 D HA -0.081 4.559 4.640 0.000 0.000 0.247 129 D C 2.131 178.474 176.300 0.070 0.000 1.143 129 D CA 1.017 55.008 54.000 -0.016 0.000 0.972 129 D CB 0.551 41.334 40.800 -0.028 0.000 1.070 129 D HN 0.228 nan 8.370 nan 0.000 0.433 130 V N 1.050 121.059 119.914 0.158 0.000 3.164 130 V HA 0.247 4.367 4.120 0.000 0.000 0.388 130 V C 0.598 176.834 176.094 0.238 0.000 1.279 130 V CA -0.578 61.840 62.300 0.196 0.000 1.426 130 V CB -0.268 31.684 31.823 0.216 0.000 1.330 130 V HN -0.020 nan 8.190 nan 0.000 0.511 131 V N 2.463 122.498 119.914 0.201 0.000 3.375 131 V HA -0.233 3.887 4.120 0.000 0.000 0.237 131 V C 1.220 177.413 176.094 0.165 0.000 0.948 131 V CA 1.229 63.649 62.300 0.201 0.000 1.077 131 V CB -2.570 29.296 31.823 0.072 0.000 0.727 131 V HN 1.070 nan 8.190 nan 0.000 0.473 132 C N 1.993 121.414 119.300 0.202 0.000 2.576 132 C HA 0.852 5.312 4.460 0.000 0.000 0.394 132 C C 2.069 177.100 174.990 0.069 0.000 1.876 132 C CA -0.071 59.001 59.018 0.089 0.000 1.858 132 C CB 0.862 28.610 27.740 0.013 0.000 1.943 132 C HN 0.657 nan 8.230 nan 0.000 0.479 133 G N -0.080 108.737 108.800 0.029 0.000 2.511 133 G HA2 0.255 4.215 3.960 0.000 0.000 0.217 133 G HA3 0.255 4.215 3.960 0.000 0.000 0.217 133 G C 1.358 176.254 174.900 -0.007 0.000 1.133 133 G CA 0.977 46.101 45.100 0.039 0.000 0.792 133 G HN 1.183 nan 8.290 nan 0.000 0.539 134 G N 0.931 109.675 108.800 -0.095 0.000 2.464 134 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 134 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 134 G C 1.417 176.242 174.900 -0.125 0.000 1.218 134 G CA 0.607 45.589 45.100 -0.197 0.000 0.794 134 G HN 0.270 nan 8.290 nan 0.000 0.542 135 F N 1.824 121.802 119.950 0.048 0.000 2.451 135 F HA 0.212 4.739 4.527 0.000 0.000 0.299 135 F C 2.779 178.658 175.800 0.132 0.000 1.101 135 F CA 0.125 58.170 58.000 0.076 0.000 1.436 135 F CB -0.304 38.756 39.000 0.100 0.000 1.074 135 F HN 0.242 nan 8.300 nan 0.000 0.553 136 A N -0.939 122.001 122.820 0.200 0.000 2.169 136 A HA -0.040 4.280 4.320 0.000 0.000 0.212 136 A C 2.079 179.641 177.584 -0.037 0.000 1.153 136 A CA 0.450 52.513 52.037 0.043 0.000 0.756 136 A CB -0.594 18.365 19.000 -0.069 0.000 0.813 136 A HN 0.236 nan 8.150 nan 0.000 0.471 137 M N 0.937 120.547 119.600 0.017 0.000 2.894 137 M HA -0.179 4.301 4.480 0.000 0.000 0.268 137 M C -1.034 175.221 176.300 -0.075 0.000 1.054 137 M CA 2.517 57.806 55.300 -0.018 0.000 1.062 137 M CB -1.398 31.206 32.600 0.006 0.000 1.242 137 M HN 0.135 nan 8.290 nan 0.000 0.508 138 P HA -0.151 nan 4.420 nan 0.000 0.221 138 P C 1.238 178.397 177.300 -0.234 0.000 1.141 138 P CA 1.402 64.352 63.100 -0.250 0.000 0.794 138 P CB -0.310 31.171 31.700 -0.365 0.000 0.764 139 I N -1.995 118.456 120.570 -0.198 0.000 2.810 139 I HA -0.016 4.154 4.170 0.000 0.000 0.262 139 I C 2.592 178.543 176.117 -0.277 0.000 1.131 139 I CA 0.326 61.462 61.300 -0.273 0.000 1.453 139 I CB -0.186 37.565 38.000 -0.415 0.000 1.161 139 I HN -0.183 nan 8.210 nan 0.000 0.444 140 R N 1.449 121.779 120.500 -0.283 0.000 2.073 140 R HA -0.158 4.182 4.340 0.000 0.000 0.234 140 R C 1.918 178.241 176.300 0.039 0.000 1.134 140 R CA 1.480 57.571 56.100 -0.016 0.000 0.952 140 R CB -0.014 30.356 30.300 0.117 0.000 0.850 140 R HN 0.174 nan 8.270 nan 0.000 0.433 141 E N 0.635 120.821 120.200 -0.025 0.000 2.409 141 E HA -0.156 4.194 4.350 0.000 0.000 0.198 141 E C -0.031 176.544 176.600 -0.042 0.000 1.024 141 E CA 0.537 56.923 56.400 -0.024 0.000 0.861 141 E CB -0.436 29.239 29.700 -0.041 0.000 0.788 141 E HN 0.396 nan 8.360 nan 0.000 0.521 142 N N 0.333 118.996 118.700 -0.061 0.000 2.746 142 N HA -0.152 4.588 4.740 0.000 0.000 0.250 142 N C 0.192 175.646 175.510 -0.092 0.000 1.055 142 N CA 0.486 53.497 53.050 -0.065 0.000 0.699 142 N CB -0.293 38.177 38.487 -0.028 0.000 0.919 142 N HN -0.033 nan 8.380 nan 0.000 0.548 143 K N -1.105 119.209 120.400 -0.144 0.000 2.380 143 K HA 0.382 4.702 4.320 0.000 0.000 0.198 143 K C 0.244 176.766 176.600 -0.130 0.000 1.070 143 K CA 0.671 56.866 56.287 -0.155 0.000 1.040 143 K CB 0.738 33.110 32.500 -0.214 0.000 0.903 143 K HN 0.364 nan 8.250 nan 0.000 0.549 144 A N 1.766 124.485 122.820 -0.169 0.000 2.303 144 A HA 0.429 4.749 4.320 0.000 0.000 0.320 144 A C 0.483 178.033 177.584 -0.057 0.000 1.192 144 A CA -0.478 51.512 52.037 -0.079 0.000 0.821 144 A CB 1.154 20.083 19.000 -0.119 0.000 1.188 144 A HN -0.096 nan 8.150 nan 0.000 0.492 145 Q N 1.217 120.999 119.800 -0.030 0.000 2.388 145 Q HA 0.113 4.453 4.340 0.000 0.000 0.204 145 Q C -0.208 175.748 176.000 -0.074 0.000 0.946 145 Q CA 1.037 56.809 55.803 -0.051 0.000 0.880 145 Q CB -0.041 28.671 28.738 -0.045 0.000 0.997 145 Q HN 0.869 nan 8.270 nan 0.000 0.552 146 E N 1.326 121.479 120.200 -0.078 0.000 2.174 146 E HA 0.320 4.670 4.350 0.000 0.000 0.282 146 E C -0.540 175.920 176.600 -0.233 0.000 0.992 146 E CA -0.265 56.025 56.400 -0.184 0.000 0.803 146 E CB 1.362 30.968 29.700 -0.156 0.000 1.090 146 E HN 0.047 nan 8.360 nan 0.000 0.396 147 I N 3.773 124.148 120.570 -0.325 0.000 2.362 147 I HA 0.235 4.405 4.170 0.000 0.000 0.289 147 I C -0.894 175.044 176.117 -0.298 0.000 0.994 147 I CA -0.767 60.411 61.300 -0.203 0.000 1.158 147 I CB 0.377 38.290 38.000 -0.146 0.000 1.315 147 I HN 0.487 nan 8.210 nan 0.000 0.451 148 Y N 6.114 126.518 120.300 0.174 0.000 2.345 148 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 148 Y C 0.444 176.431 175.900 0.145 0.000 0.959 148 Y CA -0.742 57.447 58.100 0.150 0.000 1.204 148 Y CB 1.519 40.081 38.460 0.170 0.000 1.135 148 Y HN 0.358 nan 8.280 nan 0.000 0.477 149 I N 3.996 124.720 120.570 0.256 0.000 2.472 149 I HA 0.317 4.487 4.170 0.000 0.000 0.290 149 I C -0.429 175.778 176.117 0.150 0.000 1.016 149 I CA -0.753 60.656 61.300 0.181 0.000 1.348 149 I CB 0.994 39.062 38.000 0.114 0.000 1.417 149 I HN 0.204 nan 8.210 nan 0.000 0.521 150 V N 5.810 125.793 119.914 0.115 0.000 2.513 150 V HA 0.546 4.666 4.120 0.000 0.000 0.299 150 V C -0.021 176.106 176.094 0.055 0.000 1.035 150 V CA -0.284 62.060 62.300 0.073 0.000 0.889 150 V CB 1.378 33.228 31.823 0.045 0.000 0.988 150 V HN 1.091 nan 8.190 nan 0.000 0.440 151 C N 2.182 121.510 119.300 0.047 0.000 3.266 151 C HA 0.994 5.454 4.460 0.000 0.000 0.369 151 C C -0.302 174.712 174.990 0.041 0.000 1.580 151 C CA -0.134 58.909 59.018 0.042 0.000 1.165 151 C CB 1.264 29.032 27.740 0.047 0.000 1.835 151 C HN 1.168 nan 8.230 nan 0.000 0.433 152 S N -0.898 114.826 115.700 0.041 0.000 2.703 152 S HA 0.688 5.159 4.470 0.000 0.000 0.273 152 S C -0.310 174.310 174.600 0.033 0.000 1.178 152 S CA 0.104 58.334 58.200 0.049 0.000 0.838 152 S CB 0.528 63.752 63.200 0.040 0.000 1.178 152 S HN 2.546 nan 8.310 nan 0.000 0.494 153 G N 0.422 109.238 108.800 0.027 0.000 2.428 153 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 153 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 153 G C -0.316 174.597 174.900 0.022 0.000 1.059 153 G CA 0.273 45.376 45.100 0.004 0.000 1.194 153 G HN 0.696 nan 8.290 nan 0.000 0.435 154 E N 2.771 122.989 120.200 0.031 0.000 2.935 154 E HA -0.038 4.312 4.350 0.000 0.000 0.321 154 E C 0.766 177.400 176.600 0.057 0.000 1.070 154 E CA -0.665 55.758 56.400 0.040 0.000 0.882 154 E CB 0.739 30.461 29.700 0.037 0.000 1.224 154 E HN 0.360 nan 8.360 nan 0.000 0.445 155 M N 3.929 123.563 119.600 0.056 0.000 2.255 155 M HA -0.264 4.216 4.480 0.000 0.000 0.260 155 M C 1.419 177.789 176.300 0.117 0.000 1.069 155 M CA 2.010 57.352 55.300 0.070 0.000 1.089 155 M CB -0.077 32.541 32.600 0.030 0.000 1.269 155 M HN 0.625 nan 8.290 nan 0.000 0.434 156 M N 0.258 119.916 119.600 0.097 0.000 2.106 156 M HA -0.160 4.320 4.480 0.000 0.000 0.259 156 M C 2.459 178.856 176.300 0.161 0.000 1.068 156 M CA 2.010 57.404 55.300 0.156 0.000 1.100 156 M CB -2.076 30.582 32.600 0.097 0.000 1.351 156 M HN 0.578 nan 8.290 nan 0.000 0.404 157 A N -0.023 122.857 122.820 0.099 0.000 1.908 157 A HA -0.161 4.159 4.320 0.000 0.000 0.218 157 A C 2.265 179.896 177.584 0.078 0.000 1.181 157 A CA 1.868 53.949 52.037 0.074 0.000 0.627 157 A CB -0.552 18.479 19.000 0.051 0.000 0.818 157 A HN 0.509 nan 8.150 nan 0.000 0.445 158 M N -2.656 117.000 119.600 0.093 0.000 2.236 158 M HA -0.009 4.471 4.480 0.000 0.000 0.266 158 M C 2.149 178.516 176.300 0.110 0.000 1.070 158 M CA 1.261 56.613 55.300 0.087 0.000 1.137 158 M CB -0.342 32.308 32.600 0.084 0.000 1.378 158 M HN 0.557 nan 8.290 nan 0.000 0.426 159 Y N 1.261 121.579 120.300 0.031 0.000 2.315 159 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 159 Y C 2.126 178.047 175.900 0.034 0.000 1.154 159 Y CA 1.241 59.360 58.100 0.032 0.000 1.229 159 Y CB -0.316 38.162 38.460 0.030 0.000 0.980 159 Y HN 0.157 nan 8.280 nan 0.000 0.540 160 A N 0.283 123.076 122.820 -0.044 0.000 1.855 160 A HA 0.079 4.399 4.320 0.000 0.000 0.213 160 A C 2.471 180.006 177.584 -0.081 0.000 1.195 160 A CA 1.321 53.298 52.037 -0.100 0.000 0.610 160 A CB -1.487 17.515 19.000 0.004 0.000 0.837 160 A HN 0.522 nan 8.150 nan 0.000 0.444 161 A N 0.273 123.082 122.820 -0.018 0.000 1.958 161 A HA -0.293 4.027 4.320 0.000 0.000 0.221 161 A C 1.978 179.542 177.584 -0.034 0.000 1.178 161 A CA 2.084 54.119 52.037 -0.003 0.000 0.642 161 A CB -0.972 18.044 19.000 0.026 0.000 0.816 161 A HN 0.755 nan 8.150 nan 0.000 0.453 162 N N -0.859 117.806 118.700 -0.059 0.000 2.092 162 N HA -0.169 4.571 4.740 0.000 0.000 0.189 162 N C 1.483 176.924 175.510 -0.115 0.000 1.040 162 N CA 1.354 54.363 53.050 -0.068 0.000 0.845 162 N CB -0.160 38.299 38.487 -0.048 0.000 1.017 162 N HN 0.501 nan 8.380 nan 0.000 0.426 163 N N 0.665 119.235 118.700 -0.218 0.000 2.272 163 N HA -0.070 4.670 4.740 0.000 0.000 0.185 163 N C 1.536 176.972 175.510 -0.124 0.000 1.014 163 N CA 0.725 53.654 53.050 -0.202 0.000 0.870 163 N CB -0.023 38.268 38.487 -0.327 0.000 0.975 163 N HN 0.376 nan 8.380 nan 0.000 0.433 164 I N -0.413 120.088 120.570 -0.116 0.000 2.286 164 I HA -0.184 3.986 4.170 0.000 0.000 0.245 164 I C 1.907 177.943 176.117 -0.136 0.000 1.104 164 I CA 0.707 61.930 61.300 -0.129 0.000 1.397 164 I CB -0.191 37.743 38.000 -0.110 0.000 1.072 164 I HN 0.074 nan 8.210 nan 0.000 0.417 165 S N 0.986 116.630 115.700 -0.093 0.000 2.359 165 S HA -0.209 4.261 4.470 0.000 0.000 0.224 165 S C 1.911 176.477 174.600 -0.056 0.000 1.035 165 S CA 1.414 59.572 58.200 -0.070 0.000 1.018 165 S CB -0.243 62.934 63.200 -0.039 0.000 0.876 165 S HN 0.355 nan 8.310 nan 0.000 0.448 166 K N 0.720 121.091 120.400 -0.049 0.000 2.034 166 K HA -0.157 4.163 4.320 0.000 0.000 0.214 166 K C 2.393 178.987 176.600 -0.011 0.000 1.051 166 K CA 1.437 57.709 56.287 -0.026 0.000 0.931 166 K CB -0.847 31.636 32.500 -0.029 0.000 0.715 166 K HN 0.449 nan 8.250 nan 0.000 0.446 167 G N 1.762 110.543 108.800 -0.033 0.000 2.491 167 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 167 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 167 G C 1.552 176.442 174.900 -0.017 0.000 1.180 167 G CA 1.093 46.184 45.100 -0.015 0.000 0.774 167 G HN 0.189 nan 8.290 nan 0.000 0.562 168 I N 0.473 120.981 120.570 -0.102 0.000 2.194 168 I HA -0.232 3.938 4.170 0.000 0.000 0.246 168 I C 2.794 178.913 176.117 0.002 0.000 1.093 168 I CA 0.822 62.060 61.300 -0.103 0.000 1.355 168 I CB -0.277 37.648 38.000 -0.126 0.000 1.046 168 I HN 0.070 nan 8.210 nan 0.000 0.413 169 V N 0.619 120.543 119.914 0.016 0.000 2.270 169 V HA -0.288 3.832 4.120 0.000 0.000 0.245 169 V C 2.446 178.583 176.094 0.072 0.000 1.043 169 V CA 1.936 64.255 62.300 0.032 0.000 1.014 169 V CB -0.727 31.104 31.823 0.013 0.000 0.645 169 V HN 0.340 nan 8.190 nan 0.000 0.447 170 K N -0.479 119.985 120.400 0.107 0.000 2.259 170 K HA -0.238 4.082 4.320 0.000 0.000 0.206 170 K C 1.594 178.198 176.600 0.007 0.000 1.044 170 K CA 2.110 58.445 56.287 0.080 0.000 0.931 170 K CB -0.305 32.292 32.500 0.161 0.000 0.726 170 K HN 0.647 nan 8.250 nan 0.000 0.467 171 Y N -2.359 117.914 120.300 -0.045 0.000 2.589 171 Y HA 0.404 4.954 4.550 0.000 0.000 0.271 171 Y C 1.872 177.746 175.900 -0.044 0.000 1.107 171 Y CA -0.011 58.062 58.100 -0.044 0.000 1.273 171 Y CB -0.641 37.788 38.460 -0.052 0.000 1.266 171 Y HN 0.016 nan 8.280 nan 0.000 0.504 172 A N 1.548 124.442 122.820 0.122 0.000 2.104 172 A HA -0.347 3.973 4.320 0.000 0.000 0.223 172 A C 1.736 179.335 177.584 0.024 0.000 1.164 172 A CA 2.545 54.608 52.037 0.045 0.000 0.659 172 A CB -1.024 17.986 19.000 0.017 0.000 0.808 172 A HN 0.733 nan 8.150 nan 0.000 0.465 173 N N 0.122 118.833 118.700 0.018 0.000 2.197 173 N HA -0.086 4.654 4.740 0.000 0.000 0.184 173 N C 1.367 176.875 175.510 -0.004 0.000 1.030 173 N CA 1.551 54.600 53.050 -0.001 0.000 0.851 173 N CB -0.838 37.641 38.487 -0.014 0.000 1.003 173 N HN 0.411 nan 8.380 nan 0.000 0.430 174 S N -1.579 114.115 115.700 -0.010 0.000 2.710 174 S HA 0.482 4.952 4.470 0.000 0.000 0.224 174 S C 0.602 175.208 174.600 0.010 0.000 0.948 174 S CA -0.299 57.892 58.200 -0.014 0.000 0.949 174 S CB -0.572 62.601 63.200 -0.045 0.000 0.778 174 S HN 0.581 nan 8.310 nan 0.000 0.498 175 G N 0.351 109.166 108.800 0.026 0.000 2.788 175 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 175 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 175 G C -0.056 174.851 174.900 0.011 0.000 1.392 175 G CA -0.173 44.946 45.100 0.031 0.000 0.810 175 G HN 0.375 nan 8.290 nan 0.000 0.508 176 S N -1.147 114.553 115.700 -0.001 0.000 2.554 176 S HA 0.277 4.747 4.470 0.000 0.000 0.226 176 S C 0.605 175.190 174.600 -0.026 0.000 0.980 176 S CA -0.166 58.025 58.200 -0.014 0.000 0.939 176 S CB 0.300 63.489 63.200 -0.020 0.000 0.832 176 S HN 0.523 nan 8.310 nan 0.000 0.486 177 V N 3.456 123.354 119.914 -0.028 0.000 2.673 177 V HA 0.307 4.427 4.120 0.000 0.000 0.303 177 V C 0.430 176.490 176.094 -0.055 0.000 1.046 177 V CA 0.181 62.447 62.300 -0.056 0.000 1.126 177 V CB -0.085 31.691 31.823 -0.077 0.000 0.934 177 V HN 0.438 nan 8.190 nan 0.000 0.487 178 R N 2.686 123.139 120.500 -0.078 0.000 2.817 178 R HA 0.528 4.868 4.340 0.000 0.000 0.268 178 R C -1.367 174.868 176.300 -0.108 0.000 1.027 178 R CA -1.099 54.957 56.100 -0.073 0.000 0.928 178 R CB 1.814 32.081 30.300 -0.054 0.000 1.228 178 R HN 0.516 nan 8.270 nan 0.000 0.469 179 L N 1.698 122.872 121.223 -0.083 0.000 2.314 179 L HA 0.386 4.726 4.340 0.000 0.000 0.275 179 L C 1.105 177.934 176.870 -0.068 0.000 1.068 179 L CA 0.311 55.099 54.840 -0.087 0.000 0.894 179 L CB 0.802 42.836 42.059 -0.041 0.000 1.275 179 L HN 0.890 nan 8.230 nan 0.000 0.432 180 G N 3.136 111.816 108.800 -0.201 0.000 2.476 180 G HA2 0.256 4.216 3.960 0.000 0.000 0.218 180 G HA3 0.256 4.216 3.960 0.000 0.000 0.218 180 G C 0.636 175.683 174.900 0.246 0.000 1.164 180 G CA 0.806 45.855 45.100 -0.085 0.000 0.768 180 G HN 1.068 nan 8.290 nan 0.000 0.560 181 G N -1.990 107.001 108.800 0.317 0.000 2.321 181 G HA2 0.426 4.386 3.960 0.000 0.000 0.296 181 G HA3 0.426 4.386 3.960 0.000 0.000 0.296 181 G C -1.657 173.416 174.900 0.289 0.000 1.287 181 G CA -0.851 44.430 45.100 0.303 0.000 0.846 181 G HN 0.334 nan 8.290 nan 0.000 0.508 182 L N -0.038 121.298 121.223 0.189 0.000 2.333 182 L HA 0.717 5.057 4.340 0.000 0.000 0.269 182 L C -0.485 176.457 176.870 0.120 0.000 1.010 182 L CA -1.009 53.919 54.840 0.146 0.000 0.818 182 L CB 2.100 44.217 42.059 0.096 0.000 1.306 182 L HN 0.378 nan 8.230 nan 0.000 0.430 183 I N 1.531 122.163 120.570 0.103 0.000 2.439 183 I HA 0.225 4.395 4.170 0.000 0.000 0.285 183 I C -0.715 175.441 176.117 0.065 0.000 1.021 183 I CA -0.378 60.966 61.300 0.075 0.000 1.091 183 I CB 2.186 40.218 38.000 0.054 0.000 1.242 183 I HN 0.540 nan 8.210 nan 0.000 0.439 184 C N 6.671 126.023 119.300 0.087 0.000 2.255 184 C HA 0.362 4.822 4.460 0.000 0.000 0.326 184 C C 0.260 175.227 174.990 -0.039 0.000 1.258 184 C CA -0.469 58.625 59.018 0.126 0.000 1.676 184 C CB -0.774 27.170 27.740 0.340 0.000 2.314 184 C HN 0.753 nan 8.230 nan 0.000 0.509 185 N N 3.933 122.599 118.700 -0.057 0.000 2.406 185 N HA 0.092 4.832 4.740 0.000 0.000 0.251 185 N C -0.250 175.167 175.510 -0.155 0.000 1.069 185 N CA -0.103 52.855 53.050 -0.153 0.000 0.947 185 N CB 0.882 39.326 38.487 -0.071 0.000 1.111 185 N HN 0.759 nan 8.380 nan 0.000 0.497 186 S N 2.386 117.858 115.700 -0.380 0.000 2.737 186 S HA -0.051 4.419 4.470 0.000 0.000 0.315 186 S C 0.863 175.430 174.600 -0.055 0.000 1.236 186 S CA 0.191 58.272 58.200 -0.198 0.000 1.093 186 S CB 0.101 63.100 63.200 -0.334 0.000 0.832 186 S HN 0.499 nan 8.310 nan 0.000 0.507 187 R N 3.635 124.150 120.500 0.026 0.000 2.652 187 R HA 0.166 4.506 4.340 0.000 0.000 0.372 187 R C -0.007 176.310 176.300 0.028 0.000 1.104 187 R CA -0.298 55.811 56.100 0.015 0.000 1.072 187 R CB -0.377 29.935 30.300 0.021 0.000 1.367 187 R HN 0.767 nan 8.270 nan 0.000 0.577 188 N N 1.657 120.383 118.700 0.042 0.000 2.686 188 N HA -0.146 4.594 4.740 0.000 0.000 0.261 188 N C -0.930 174.604 175.510 0.039 0.000 1.001 188 N CA 1.296 54.372 53.050 0.043 0.000 0.764 188 N CB -0.486 38.013 38.487 0.021 0.000 0.898 188 N HN 0.168 nan 8.380 nan 0.000 0.544 189 T N 0.489 115.073 114.554 0.049 0.000 2.888 189 T HA 0.285 4.635 4.350 0.000 0.000 0.284 189 T C -0.166 174.545 174.700 0.018 0.000 1.017 189 T CA -0.630 61.488 62.100 0.030 0.000 1.022 189 T CB 1.445 70.328 68.868 0.025 0.000 1.013 189 T HN 0.013 nan 8.240 nan 0.000 0.465 190 D N 2.031 122.438 120.400 0.013 0.000 2.348 190 D HA 0.327 4.967 4.640 0.000 0.000 0.253 190 D C 0.428 176.722 176.300 -0.010 0.000 1.161 190 D CA -0.086 53.917 54.000 0.005 0.000 0.876 190 D CB 0.376 41.187 40.800 0.018 0.000 1.160 190 D HN 0.455 nan 8.370 nan 0.000 0.459 191 R N 1.278 121.752 120.500 -0.044 0.000 3.776 191 R HA -0.272 4.068 4.340 0.000 0.000 0.312 191 R C 0.885 177.062 176.300 -0.204 0.000 1.181 191 R CA 0.648 56.697 56.100 -0.084 0.000 0.836 191 R CB -1.604 28.724 30.300 0.046 0.000 1.324 191 R HN 0.634 nan 8.270 nan 0.000 0.501 192 E N 1.818 121.909 120.200 -0.182 0.000 2.047 192 E HA -0.207 4.143 4.350 0.000 0.000 0.191 192 E C 1.658 178.059 176.600 -0.331 0.000 0.987 192 E CA 1.668 57.956 56.400 -0.187 0.000 0.799 192 E CB 0.064 29.752 29.700 -0.021 0.000 0.752 192 E HN 0.504 nan 8.360 nan 0.000 0.449 193 D N 0.303 120.364 120.400 -0.565 0.000 2.218 193 D HA -0.217 4.423 4.640 0.000 0.000 0.204 193 D C 1.412 177.447 176.300 -0.442 0.000 0.976 193 D CA 1.102 54.645 54.000 -0.761 0.000 0.853 193 D CB -0.336 39.753 40.800 -1.184 0.000 0.939 193 D HN 0.399 nan 8.370 nan 0.000 0.481 194 E N 0.166 120.132 120.200 -0.391 0.000 2.028 194 E HA -0.087 4.263 4.350 0.000 0.000 0.190 194 E C 2.221 178.477 176.600 -0.573 0.000 0.984 194 E CA 0.374 56.579 56.400 -0.325 0.000 0.800 194 E CB -0.219 29.376 29.700 -0.175 0.000 0.758 194 E HN 0.131 nan 8.360 nan 0.000 0.448 195 L N 1.544 122.157 121.223 -1.016 0.000 2.051 195 L HA -0.222 4.118 4.340 0.000 0.000 0.214 195 L C 1.956 178.526 176.870 -0.500 0.000 1.076 195 L CA 1.667 55.722 54.840 -1.307 0.000 0.758 195 L CB -0.358 41.145 42.059 -0.926 0.000 0.890 195 L HN 0.130 nan 8.230 nan 0.000 0.433 196 I N -0.466 119.920 120.570 -0.307 0.000 2.163 196 I HA -0.261 3.909 4.170 0.000 0.000 0.240 196 I C 2.654 178.721 176.117 -0.084 0.000 1.081 196 I CA 1.456 62.676 61.300 -0.133 0.000 1.353 196 I CB -1.061 36.898 38.000 -0.068 0.000 1.054 196 I HN 0.267 nan 8.210 nan 0.000 0.407 197 I N 1.275 121.784 120.570 -0.100 0.000 2.151 197 I HA -0.333 3.837 4.170 0.000 0.000 0.243 197 I C 2.827 178.941 176.117 -0.004 0.000 1.080 197 I CA 1.573 62.849 61.300 -0.041 0.000 1.339 197 I CB -0.553 37.416 38.000 -0.051 0.000 1.039 197 I HN 0.164 nan 8.210 nan 0.000 0.409 198 A N 0.938 123.757 122.820 -0.002 0.000 1.873 198 A HA -0.267 4.053 4.320 0.000 0.000 0.218 198 A C 2.400 180.034 177.584 0.083 0.000 1.193 198 A CA 2.046 54.142 52.037 0.099 0.000 0.629 198 A CB -1.049 18.117 19.000 0.277 0.000 0.826 198 A HN 0.491 nan 8.150 nan 0.000 0.447 199 L N -0.790 120.464 121.223 0.053 0.000 2.017 199 L HA -0.147 4.193 4.340 0.000 0.000 0.208 199 L C 2.819 179.715 176.870 0.044 0.000 1.073 199 L CA 1.740 56.613 54.840 0.055 0.000 0.745 199 L CB -0.458 41.622 42.059 0.036 0.000 0.894 199 L HN 0.416 nan 8.230 nan 0.000 0.432 200 A N 0.499 123.339 122.820 0.033 0.000 1.884 200 A HA -0.309 4.011 4.320 0.000 0.000 0.219 200 A C 1.992 179.600 177.584 0.041 0.000 1.197 200 A CA 2.307 54.367 52.037 0.039 0.000 0.637 200 A CB -1.001 18.023 19.000 0.039 0.000 0.827 200 A HN 0.680 nan 8.150 nan 0.000 0.450 201 N N -0.174 118.551 118.700 0.042 0.000 2.104 201 N HA -0.171 4.569 4.740 0.000 0.000 0.190 201 N C 1.552 177.086 175.510 0.040 0.000 1.024 201 N CA 1.738 54.813 53.050 0.041 0.000 0.853 201 N CB -0.357 38.156 38.487 0.043 0.000 1.008 201 N HN 0.358 nan 8.380 nan 0.000 0.424 202 K N 0.870 121.297 120.400 0.045 0.000 2.152 202 K HA 0.042 4.362 4.320 0.000 0.000 0.206 202 K C 1.809 178.429 176.600 0.034 0.000 1.048 202 K CA 0.423 56.735 56.287 0.042 0.000 0.933 202 K CB -0.240 32.291 32.500 0.051 0.000 0.721 202 K HN 0.129 nan 8.250 nan 0.000 0.447 203 L N -1.541 119.702 121.223 0.033 0.000 2.270 203 L HA 0.116 4.456 4.340 0.000 0.000 0.210 203 L C 1.297 178.181 176.870 0.024 0.000 1.104 203 L CA 1.675 56.531 54.840 0.026 0.000 0.804 203 L CB -0.875 41.199 42.059 0.026 0.000 0.937 203 L HN 0.514 nan 8.230 nan 0.000 0.450 204 G N -0.583 108.235 108.800 0.029 0.000 2.179 204 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 204 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 204 G C 0.576 175.497 174.900 0.033 0.000 0.990 204 G CA 0.614 45.731 45.100 0.028 0.000 0.646 204 G HN 0.348 nan 8.290 nan 0.000 0.517 205 T N -0.624 113.954 114.554 0.039 0.000 2.923 205 T HA 0.725 5.075 4.350 0.000 0.000 0.282 205 T C 0.059 174.795 174.700 0.059 0.000 1.137 205 T CA 1.100 63.231 62.100 0.052 0.000 0.958 205 T CB 0.964 69.867 68.868 0.058 0.000 1.961 205 T HN 1.082 nan 8.240 nan 0.000 0.586 206 Q N 0.010 119.856 119.800 0.077 0.000 2.435 206 Q HA 0.483 4.823 4.340 0.000 0.000 0.282 206 Q C -1.048 175.005 176.000 0.088 0.000 1.020 206 Q CA -0.747 55.101 55.803 0.074 0.000 0.820 206 Q CB 1.500 30.284 28.738 0.076 0.000 1.436 206 Q HN 0.653 nan 8.270 nan 0.000 0.395 207 M N 3.396 123.038 119.600 0.069 0.000 2.319 207 M HA 0.221 4.701 4.480 0.000 0.000 0.343 207 M C -0.185 176.169 176.300 0.089 0.000 1.364 207 M CA -0.444 54.901 55.300 0.074 0.000 1.292 207 M CB 0.339 32.965 32.600 0.043 0.000 1.432 207 M HN 1.016 nan 8.290 nan 0.000 0.448 208 I N 4.008 124.640 120.570 0.103 0.000 2.113 208 I HA -0.265 3.905 4.170 0.000 0.000 0.242 208 I C 0.400 176.605 176.117 0.147 0.000 1.057 208 I CA 2.136 63.489 61.300 0.090 0.000 1.314 208 I CB -0.195 37.805 38.000 -0.001 0.000 1.022 208 I HN 0.857 nan 8.210 nan 0.000 0.408 209 H N -2.364 116.723 119.070 0.029 0.000 3.037 209 H HA 0.337 4.893 4.556 0.000 0.000 0.336 209 H C -1.664 173.738 175.328 0.124 0.000 1.323 209 H CA -1.199 54.882 56.048 0.054 0.000 1.159 209 H CB 0.817 30.582 29.762 0.005 0.000 1.882 209 H HN -0.072 nan 8.280 nan 0.000 0.535 210 F N 4.610 124.021 119.950 -0.898 0.000 2.347 210 F HA 0.491 5.018 4.527 0.000 0.000 0.366 210 F C -1.244 174.148 175.800 -0.681 0.000 1.107 210 F CA -0.724 56.929 58.000 -0.578 0.000 1.058 210 F CB 0.586 39.372 39.000 -0.357 0.000 1.236 210 F HN 0.326 nan 8.300 nan 0.000 0.456 211 V N 9.137 128.602 119.914 -0.748 0.000 2.405 211 V HA 0.242 4.362 4.120 0.000 0.000 0.264 211 V C -1.759 173.838 176.094 -0.828 0.000 1.048 211 V CA -1.319 60.661 62.300 -0.533 0.000 0.966 211 V CB 0.152 31.884 31.823 -0.151 0.000 1.015 211 V HN 0.597 nan 8.190 nan 0.000 0.477 212 P HA 0.197 nan 4.420 nan 0.000 0.274 212 P C -0.627 176.491 177.300 -0.304 0.000 1.256 212 P CA -0.798 62.001 63.100 -0.502 0.000 0.795 212 P CB 1.116 32.664 31.700 -0.254 0.000 1.038 213 R N 1.232 121.617 120.500 -0.192 0.000 2.666 213 R HA 0.188 4.528 4.340 0.000 0.000 0.275 213 R C -0.208 176.041 176.300 -0.086 0.000 1.266 213 R CA -0.388 55.639 56.100 -0.121 0.000 1.401 213 R CB -0.396 29.854 30.300 -0.085 0.000 1.145 213 R HN 0.396 nan 8.270 nan 0.000 0.581 214 D N 0.937 121.280 120.400 -0.094 0.000 2.283 214 D HA -0.015 4.625 4.640 0.000 0.000 0.248 214 D C 0.055 176.323 176.300 -0.052 0.000 1.072 214 D CA -0.133 53.825 54.000 -0.070 0.000 0.929 214 D CB 1.325 42.073 40.800 -0.086 0.000 1.182 214 D HN 0.502 nan 8.370 nan 0.000 0.433 215 N N 2.406 121.083 118.700 -0.039 0.000 2.422 215 N HA -0.109 4.631 4.740 0.000 0.000 0.181 215 N C 1.678 177.160 175.510 -0.045 0.000 1.080 215 N CA 0.080 53.107 53.050 -0.039 0.000 0.893 215 N CB 0.292 38.760 38.487 -0.031 0.000 0.973 215 N HN 0.272 nan 8.380 nan 0.000 0.456 216 V N 0.766 120.664 119.914 -0.027 0.000 2.688 216 V HA -0.153 3.967 4.120 0.000 0.000 0.256 216 V C 2.051 178.097 176.094 -0.080 0.000 1.084 216 V CA 1.149 63.441 62.300 -0.013 0.000 1.103 216 V CB -0.274 31.585 31.823 0.060 0.000 0.688 216 V HN 0.080 nan 8.190 nan 0.000 0.480 217 V N -0.258 119.624 119.914 -0.054 0.000 2.270 217 V HA -0.255 3.865 4.120 0.000 0.000 0.245 217 V C 2.478 178.509 176.094 -0.106 0.000 1.043 217 V CA 2.248 64.519 62.300 -0.048 0.000 1.014 217 V CB -0.798 31.023 31.823 -0.002 0.000 0.645 217 V HN 0.511 nan 8.190 nan 0.000 0.447 218 Q N -0.634 119.108 119.800 -0.097 0.000 2.364 218 Q HA -0.127 4.213 4.340 0.000 0.000 0.209 218 Q C 2.198 178.104 176.000 -0.157 0.000 0.977 218 Q CA 1.217 56.958 55.803 -0.104 0.000 0.885 218 Q CB -0.437 28.257 28.738 -0.075 0.000 0.941 218 Q HN 0.528 nan 8.270 nan 0.000 0.464 219 R N -0.597 119.763 120.500 -0.234 0.000 2.055 219 R HA 0.023 4.363 4.340 0.000 0.000 0.226 219 R C 1.993 177.975 176.300 -0.530 0.000 1.135 219 R CA 1.103 56.979 56.100 -0.374 0.000 0.959 219 R CB -0.238 29.775 30.300 -0.479 0.000 0.854 219 R HN 0.267 nan 8.270 nan 0.000 0.431 220 A N 1.104 123.571 122.820 -0.588 0.000 1.883 220 A HA -0.218 4.102 4.320 0.000 0.000 0.217 220 A C 1.903 179.358 177.584 -0.216 0.000 1.186 220 A CA 1.747 53.519 52.037 -0.442 0.000 0.624 220 A CB -0.576 18.284 19.000 -0.232 0.000 0.822 220 A HN 0.470 nan 8.150 nan 0.000 0.444 221 E N -0.321 119.781 120.200 -0.163 0.000 2.049 221 E HA -0.223 4.127 4.350 0.000 0.000 0.198 221 E C 1.920 178.466 176.600 -0.091 0.000 1.007 221 E CA 1.564 57.903 56.400 -0.102 0.000 0.809 221 E CB -0.414 29.234 29.700 -0.086 0.000 0.749 221 E HN 0.721 nan 8.360 nan 0.000 0.450 222 I N 0.437 120.940 120.570 -0.112 0.000 2.264 222 I HA -0.251 3.919 4.170 0.000 0.000 0.248 222 I C 2.438 178.506 176.117 -0.082 0.000 1.111 222 I CA 0.979 62.226 61.300 -0.088 0.000 1.382 222 I CB -0.143 37.800 38.000 -0.095 0.000 1.060 222 I HN -0.058 nan 8.210 nan 0.000 0.418 223 R N 0.751 121.181 120.500 -0.116 0.000 2.307 223 R HA 0.057 4.397 4.340 0.000 0.000 0.199 223 R C 0.771 177.032 176.300 -0.065 0.000 1.000 223 R CA 0.355 56.402 56.100 -0.088 0.000 1.023 223 R CB -0.054 30.189 30.300 -0.096 0.000 0.908 223 R HN 0.171 nan 8.270 nan 0.000 0.473 224 R N -1.228 119.247 120.500 -0.041 0.000 3.954 224 R HA -0.171 4.169 4.340 0.000 0.000 0.422 224 R C -0.075 176.292 176.300 0.113 0.000 1.091 224 R CA 1.526 57.641 56.100 0.025 0.000 1.168 224 R CB -2.033 28.300 30.300 0.055 0.000 1.752 224 R HN 0.312 nan 8.270 nan 0.000 0.547 225 M N -0.884 118.748 119.600 0.054 0.000 2.849 225 M HA 0.524 5.004 4.480 0.000 0.000 0.299 225 M C 0.613 176.908 176.300 -0.009 0.000 1.223 225 M CA -0.663 54.701 55.300 0.106 0.000 0.856 225 M CB 1.295 33.962 32.600 0.112 0.000 1.680 225 M HN 0.006 nan 8.290 nan 0.000 0.506 226 T N -1.485 113.034 114.554 -0.059 0.000 2.918 226 T HA 0.389 4.739 4.350 0.000 0.000 0.283 226 T C 1.151 175.824 174.700 -0.045 0.000 1.001 226 T CA -0.922 61.107 62.100 -0.119 0.000 1.041 226 T CB 1.305 70.027 68.868 -0.243 0.000 1.028 226 T HN 0.462 nan 8.240 nan 0.000 0.511 227 V N 1.635 121.551 119.914 0.004 0.000 2.439 227 V HA -0.173 3.947 4.120 0.000 0.000 0.253 227 V C 2.419 178.572 176.094 0.097 0.000 1.074 227 V CA 1.466 63.838 62.300 0.120 0.000 1.076 227 V CB -1.016 30.958 31.823 0.252 0.000 0.664 227 V HN 0.773 nan 8.190 nan 0.000 0.461 228 I N -0.179 120.381 120.570 -0.016 0.000 2.193 228 I HA -0.152 4.018 4.170 0.000 0.000 0.240 228 I C 2.551 178.608 176.117 -0.099 0.000 1.084 228 I CA 1.549 62.812 61.300 -0.063 0.000 1.365 228 I CB -1.062 36.859 38.000 -0.132 0.000 1.064 228 I HN 0.435 nan 8.210 nan 0.000 0.410 229 E N -0.325 119.714 120.200 -0.269 0.000 2.265 229 E HA -0.264 4.086 4.350 0.000 0.000 0.196 229 E C 2.129 178.749 176.600 0.034 0.000 0.996 229 E CA 0.968 57.287 56.400 -0.136 0.000 0.832 229 E CB 0.013 29.593 29.700 -0.200 0.000 0.756 229 E HN 0.470 nan 8.360 nan 0.000 0.491 230 Y N 0.713 120.972 120.300 -0.068 0.000 2.163 230 Y HA -0.015 4.535 4.550 0.000 0.000 0.288 230 Y C 0.700 176.587 175.900 -0.021 0.000 1.112 230 Y CA 1.247 59.324 58.100 -0.039 0.000 1.104 230 Y CB 0.560 38.995 38.460 -0.041 0.000 1.016 230 Y HN -0.173 nan 8.280 nan 0.000 0.497 231 D N 0.622 120.964 120.400 -0.096 0.000 2.363 231 D HA 0.216 4.856 4.640 0.000 0.000 0.258 231 D C -2.352 173.930 176.300 -0.030 0.000 1.259 231 D CA -2.035 51.869 54.000 -0.160 0.000 0.921 231 D CB 1.211 41.953 40.800 -0.098 0.000 1.201 231 D HN 0.113 nan 8.370 nan 0.000 0.524 232 P HA -0.066 nan 4.420 nan 0.000 0.236 232 P C 0.387 177.687 177.300 -0.001 0.000 1.172 232 P CA 0.517 63.620 63.100 0.004 0.000 0.759 232 P CB 0.324 32.036 31.700 0.019 0.000 0.843 233 K N -1.350 119.040 120.400 -0.017 0.000 2.402 233 K HA 0.336 4.656 4.320 0.000 0.000 0.204 233 K C 0.983 177.575 176.600 -0.013 0.000 1.056 233 K CA -0.286 55.992 56.287 -0.016 0.000 1.069 233 K CB 0.861 33.347 32.500 -0.024 0.000 0.888 233 K HN 0.004 nan 8.250 nan 0.000 0.546 234 A N 1.926 124.743 122.820 -0.005 0.000 2.386 234 A HA 0.069 4.389 4.320 0.000 0.000 0.246 234 A C 0.933 178.505 177.584 -0.021 0.000 1.089 234 A CA -0.028 52.008 52.037 -0.001 0.000 0.790 234 A CB 0.428 19.447 19.000 0.031 0.000 1.042 234 A HN 0.169 nan 8.150 nan 0.000 0.497 235 K N -0.157 120.225 120.400 -0.031 0.000 1.985 235 K HA -0.189 4.131 4.320 0.000 0.000 0.210 235 K C 1.998 178.541 176.600 -0.094 0.000 1.047 235 K CA 1.731 57.988 56.287 -0.050 0.000 0.932 235 K CB -0.195 32.278 32.500 -0.044 0.000 0.716 235 K HN 0.670 nan 8.250 nan 0.000 0.439 236 Q N 0.996 120.721 119.800 -0.126 0.000 2.248 236 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 236 Q C 1.820 177.624 176.000 -0.326 0.000 0.984 236 Q CA 1.670 57.315 55.803 -0.264 0.000 0.875 236 Q CB -0.316 28.281 28.738 -0.234 0.000 0.910 236 Q HN 0.390 nan 8.270 nan 0.000 0.433 237 A N 0.328 123.076 122.820 -0.119 0.000 1.858 237 A HA -0.174 4.146 4.320 0.000 0.000 0.216 237 A C 1.776 179.335 177.584 -0.041 0.000 1.190 237 A CA 1.712 53.738 52.037 -0.018 0.000 0.617 237 A CB -0.635 18.376 19.000 0.018 0.000 0.827 237 A HN 0.400 nan 8.150 nan 0.000 0.443 238 D N -0.460 119.903 120.400 -0.062 0.000 2.378 238 D HA -0.072 4.568 4.640 0.000 0.000 0.222 238 D C 1.652 177.890 176.300 -0.103 0.000 0.980 238 D CA 0.489 54.453 54.000 -0.059 0.000 0.907 238 D CB -0.052 40.722 40.800 -0.043 0.000 0.899 238 D HN 0.452 nan 8.370 nan 0.000 0.527 239 E N 0.119 120.217 120.200 -0.171 0.000 2.028 239 E HA -0.128 4.222 4.350 0.000 0.000 0.190 239 E C 2.010 178.467 176.600 -0.239 0.000 0.984 239 E CA 0.687 56.971 56.400 -0.194 0.000 0.800 239 E CB -0.254 29.269 29.700 -0.296 0.000 0.758 239 E HN 0.393 nan 8.360 nan 0.000 0.448 240 Y N 1.197 121.429 120.300 -0.114 0.000 2.181 240 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 240 Y C 2.462 178.241 175.900 -0.202 0.000 1.146 240 Y CA 0.918 58.923 58.100 -0.158 0.000 1.164 240 Y CB -0.571 37.815 38.460 -0.125 0.000 0.982 240 Y HN -0.012 nan 8.280 nan 0.000 0.515 241 R N -0.157 120.345 120.500 0.003 0.000 2.139 241 R HA -0.180 4.160 4.340 0.000 0.000 0.243 241 R C 2.402 178.633 176.300 -0.115 0.000 1.145 241 R CA 1.110 57.181 56.100 -0.048 0.000 0.976 241 R CB -0.614 29.668 30.300 -0.030 0.000 0.866 241 R HN 0.348 nan 8.270 nan 0.000 0.449 242 A N 1.015 123.718 122.820 -0.196 0.000 1.930 242 A HA -0.132 4.188 4.320 0.000 0.000 0.217 242 A C 2.033 179.417 177.584 -0.334 0.000 1.175 242 A CA 0.929 52.803 52.037 -0.271 0.000 0.627 242 A CB -0.261 18.512 19.000 -0.379 0.000 0.815 242 A HN 0.228 nan 8.150 nan 0.000 0.443 243 L N -0.611 120.370 121.223 -0.403 0.000 2.179 243 L HA 0.144 4.484 4.340 0.000 0.000 0.208 243 L C 2.536 179.291 176.870 -0.192 0.000 1.096 243 L CA 1.766 56.437 54.840 -0.280 0.000 0.779 243 L CB -0.770 41.187 42.059 -0.170 0.000 0.922 243 L HN 0.305 nan 8.230 nan 0.000 0.443 244 A N -0.108 122.611 122.820 -0.168 0.000 1.877 244 A HA -0.198 4.122 4.320 0.000 0.000 0.216 244 A C 2.410 179.932 177.584 -0.103 0.000 1.186 244 A CA 1.710 53.652 52.037 -0.157 0.000 0.620 244 A CB -0.471 18.454 19.000 -0.125 0.000 0.822 244 A HN 0.474 nan 8.150 nan 0.000 0.443 245 R N -0.168 120.285 120.500 -0.078 0.000 2.070 245 R HA -0.130 4.210 4.340 0.000 0.000 0.232 245 R C 2.301 178.593 176.300 -0.015 0.000 1.138 245 R CA 1.779 57.860 56.100 -0.032 0.000 0.936 245 R CB -0.402 29.878 30.300 -0.033 0.000 0.839 245 R HN 0.493 nan 8.270 nan 0.000 0.429 246 K N 0.268 120.642 120.400 -0.043 0.000 2.034 246 K HA -0.197 4.123 4.320 0.000 0.000 0.214 246 K C 2.138 178.741 176.600 0.005 0.000 1.051 246 K CA 2.005 58.282 56.287 -0.017 0.000 0.931 246 K CB -0.406 32.071 32.500 -0.039 0.000 0.715 246 K HN 0.016 nan 8.250 nan 0.000 0.446 247 V N 1.043 120.926 119.914 -0.051 0.000 2.261 247 V HA -0.241 3.879 4.120 0.000 0.000 0.246 247 V C 2.317 178.517 176.094 0.177 0.000 1.047 247 V CA 1.662 63.959 62.300 -0.005 0.000 1.015 247 V CB -0.463 31.288 31.823 -0.120 0.000 0.642 247 V HN 0.120 nan 8.190 nan 0.000 0.446 248 V N 0.193 120.196 119.914 0.149 0.000 2.370 248 V HA -0.284 3.836 4.120 0.000 0.000 0.252 248 V C 1.473 177.701 176.094 0.224 0.000 1.068 248 V CA 2.277 64.742 62.300 0.276 0.000 1.061 248 V CB -0.525 31.411 31.823 0.188 0.000 0.656 248 V HN 0.627 nan 8.190 nan 0.000 0.455 249 D N -0.823 119.666 120.400 0.148 0.000 2.593 249 D HA 0.153 4.793 4.640 0.000 0.000 0.241 249 D C 0.316 176.688 176.300 0.120 0.000 1.257 249 D CA -0.163 53.909 54.000 0.120 0.000 0.828 249 D CB -0.118 40.732 40.800 0.084 0.000 1.049 249 D HN 0.429 nan 8.370 nan 0.000 0.490 250 N N 1.175 119.971 118.700 0.161 0.000 2.416 250 N HA -0.046 4.694 4.740 0.000 0.000 0.246 250 N C 0.980 176.575 175.510 0.141 0.000 1.260 250 N CA 0.479 53.632 53.050 0.171 0.000 0.897 250 N CB 0.713 39.370 38.487 0.283 0.000 1.110 250 N HN -0.271 nan 8.380 nan 0.000 0.439 251 K N 1.952 122.422 120.400 0.116 0.000 2.567 251 K HA 0.163 4.483 4.320 0.000 0.000 0.218 251 K C 0.240 176.884 176.600 0.074 0.000 1.440 251 K CA 0.066 56.404 56.287 0.084 0.000 0.995 251 K CB 0.149 32.688 32.500 0.065 0.000 1.186 251 K HN 0.420 nan 8.250 nan 0.000 0.593 252 L N 2.841 124.119 121.223 0.091 0.000 2.933 252 L HA 0.041 4.381 4.340 0.000 0.000 0.258 252 L C -0.150 176.755 176.870 0.057 0.000 1.253 252 L CA 0.304 55.189 54.840 0.075 0.000 1.096 252 L CB -0.415 41.698 42.059 0.089 0.000 1.432 252 L HN -0.132 nan 8.230 nan 0.000 0.418 253 L N 1.207 122.454 121.223 0.040 0.000 2.515 253 L HA 0.178 4.518 4.340 0.000 0.000 0.281 253 L C 0.403 177.274 176.870 0.002 0.000 1.131 253 L CA 0.419 55.261 54.840 0.004 0.000 0.905 253 L CB -0.506 41.550 42.059 -0.004 0.000 1.246 253 L HN 0.073 nan 8.230 nan 0.000 0.463 254 V N 1.770 121.683 119.914 -0.002 0.000 3.145 254 V HA 0.625 4.745 4.120 0.000 0.000 0.311 254 V C -0.044 176.044 176.094 -0.009 0.000 1.238 254 V CA -1.058 61.243 62.300 0.001 0.000 1.066 254 V CB 2.820 34.651 31.823 0.013 0.000 1.144 254 V HN 0.348 nan 8.190 nan 0.000 0.465 255 I N 3.393 123.961 120.570 -0.004 0.000 2.328 255 I HA 0.412 4.582 4.170 0.000 0.000 0.287 255 I C -2.185 173.931 176.117 -0.002 0.000 1.012 255 I CA -1.850 59.446 61.300 -0.007 0.000 1.195 255 I CB 1.946 39.945 38.000 -0.002 0.000 1.350 255 I HN 0.626 nan 8.210 nan 0.000 0.464 256 P HA 0.007 nan 4.420 nan 0.000 0.268 256 P C -1.074 176.227 177.300 0.003 0.000 1.208 256 P CA -0.176 62.924 63.100 -0.001 0.000 0.777 256 P CB 0.664 32.359 31.700 -0.009 0.000 0.875 257 N N 2.292 120.997 118.700 0.008 0.000 2.707 257 N HA 0.289 5.029 4.740 0.000 0.000 0.235 257 N C -2.416 173.101 175.510 0.012 0.000 1.028 257 N CA -1.393 51.663 53.050 0.010 0.000 0.906 257 N CB 0.232 38.727 38.487 0.014 0.000 1.131 257 N HN 0.259 nan 8.380 nan 0.000 0.509 258 P HA 0.061 nan 4.420 nan 0.000 0.269 258 P C 0.279 177.590 177.300 0.018 0.000 1.211 258 P CA 0.094 63.199 63.100 0.009 0.000 0.781 258 P CB 0.726 32.428 31.700 0.003 0.000 0.877 259 I N -2.545 118.040 120.570 0.025 0.000 3.133 259 I HA 0.683 4.853 4.170 0.000 0.000 0.311 259 I C 0.027 176.170 176.117 0.043 0.000 1.072 259 I CA -1.026 60.295 61.300 0.035 0.000 1.015 259 I CB 2.009 40.035 38.000 0.043 0.000 1.233 259 I HN 0.251 nan 8.210 nan 0.000 0.473 260 T N -0.764 113.818 114.554 0.046 0.000 2.918 260 T HA 0.238 4.588 4.350 0.000 0.000 0.283 260 T C 0.932 175.675 174.700 0.071 0.000 1.001 260 T CA -0.771 61.361 62.100 0.054 0.000 1.041 260 T CB 1.581 70.475 68.868 0.042 0.000 1.028 260 T HN 0.741 nan 8.240 nan 0.000 0.511 261 M N 0.929 120.580 119.600 0.086 0.000 2.144 261 M HA -0.156 4.324 4.480 0.000 0.000 0.260 261 M C 1.102 177.442 176.300 0.066 0.000 1.067 261 M CA 2.140 57.499 55.300 0.098 0.000 1.095 261 M CB -1.294 31.358 32.600 0.085 0.000 1.365 261 M HN 0.787 nan 8.290 nan 0.000 0.406 262 D N -0.370 120.059 120.400 0.049 0.000 2.097 262 D HA -0.167 4.473 4.640 0.000 0.000 0.197 262 D C 1.791 178.114 176.300 0.038 0.000 0.984 262 D CA 1.408 55.429 54.000 0.036 0.000 0.826 262 D CB -0.333 40.483 40.800 0.027 0.000 0.973 262 D HN 0.495 nan 8.370 nan 0.000 0.460 263 E N 0.341 120.566 120.200 0.042 0.000 2.118 263 E HA -0.167 4.183 4.350 0.000 0.000 0.195 263 E C 2.126 178.760 176.600 0.056 0.000 0.992 263 E CA 0.372 56.797 56.400 0.042 0.000 0.804 263 E CB -0.136 29.590 29.700 0.042 0.000 0.741 263 E HN 0.291 nan 8.360 nan 0.000 0.458 264 L N 1.207 122.471 121.223 0.068 0.000 1.976 264 L HA -0.249 4.091 4.340 0.000 0.000 0.209 264 L C 2.240 179.158 176.870 0.080 0.000 1.071 264 L CA 1.625 56.516 54.840 0.085 0.000 0.746 264 L CB -0.184 41.939 42.059 0.107 0.000 0.890 264 L HN 0.126 nan 8.230 nan 0.000 0.432 265 E N -0.294 119.943 120.200 0.063 0.000 2.065 265 E HA -0.359 3.991 4.350 0.000 0.000 0.201 265 E C 1.968 178.595 176.600 0.046 0.000 1.016 265 E CA 1.782 58.211 56.400 0.048 0.000 0.818 265 E CB -0.362 29.356 29.700 0.030 0.000 0.749 265 E HN 0.524 nan 8.360 nan 0.000 0.453 266 E N 1.021 121.241 120.200 0.035 0.000 2.136 266 E HA -0.281 4.069 4.350 0.000 0.000 0.208 266 E C 2.114 178.724 176.600 0.016 0.000 1.035 266 E CA 1.364 57.775 56.400 0.017 0.000 0.838 266 E CB -0.192 29.516 29.700 0.014 0.000 0.748 266 E HN 0.289 nan 8.360 nan 0.000 0.459 267 L N 0.259 121.519 121.223 0.062 0.000 2.005 267 L HA -0.191 4.149 4.340 0.000 0.000 0.207 267 L C 2.811 179.797 176.870 0.193 0.000 1.072 267 L CA 0.921 55.838 54.840 0.127 0.000 0.744 267 L CB -0.507 41.694 42.059 0.237 0.000 0.895 267 L HN 0.245 nan 8.230 nan 0.000 0.433 268 L N -0.193 121.133 121.223 0.172 0.000 1.965 268 L HA -0.336 4.004 4.340 0.000 0.000 0.226 268 L C 2.864 179.805 176.870 0.118 0.000 1.083 268 L CA 2.239 57.173 54.840 0.157 0.000 0.790 268 L CB -0.853 41.264 42.059 0.096 0.000 0.898 268 L HN 0.422 nan 8.230 nan 0.000 0.439 269 M N -0.032 119.603 119.600 0.059 0.000 2.108 269 M HA -0.245 4.235 4.480 0.000 0.000 0.257 269 M C 1.990 178.290 176.300 -0.001 0.000 1.071 269 M CA 2.467 57.783 55.300 0.026 0.000 1.093 269 M CB -0.958 31.647 32.600 0.008 0.000 1.345 269 M HN 0.293 nan 8.290 nan 0.000 0.403 270 E N 1.069 121.241 120.200 -0.046 0.000 2.150 270 E HA -0.142 4.208 4.350 0.000 0.000 0.193 270 E C 1.308 177.761 176.600 -0.246 0.000 0.985 270 E CA 1.555 57.850 56.400 -0.176 0.000 0.814 270 E CB -0.747 28.782 29.700 -0.285 0.000 0.752 270 E HN 0.642 nan 8.360 nan 0.000 0.466 271 F N -0.023 119.926 119.950 -0.002 0.000 2.797 271 F HA 0.384 4.911 4.527 0.000 0.000 0.302 271 F C 1.695 177.492 175.800 -0.005 0.000 1.130 271 F CA 0.651 58.648 58.000 -0.006 0.000 1.387 271 F CB 0.803 39.798 39.000 -0.007 0.000 1.107 271 F HN 0.299 nan 8.300 nan 0.000 0.577 272 G N -0.411 108.462 108.800 0.122 0.000 2.175 272 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 272 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 272 G C 1.128 176.073 174.900 0.076 0.000 0.982 272 G CA 0.386 45.533 45.100 0.078 0.000 0.641 272 G HN 0.166 nan 8.290 nan 0.000 0.527 273 I N 0.424 121.054 120.570 0.100 0.000 2.130 273 I HA 0.211 4.381 4.170 0.000 0.000 0.232 273 I C 2.040 178.189 176.117 0.052 0.000 1.064 273 I CA 1.168 62.513 61.300 0.075 0.000 1.338 273 I CB -1.017 37.036 38.000 0.088 0.000 1.084 273 I HN 0.462 nan 8.210 nan 0.000 0.404 274 M N 0.816 120.448 119.600 0.053 0.000 2.202 274 M HA 0.096 4.577 4.480 0.000 0.000 0.316 274 M C 0.494 176.809 176.300 0.025 0.000 1.138 274 M CA -0.186 55.134 55.300 0.034 0.000 1.151 274 M CB 0.989 33.609 32.600 0.034 0.000 1.422 274 M HN 0.064 nan 8.290 nan 0.000 0.471 275 E N 1.447 121.656 120.200 0.015 0.000 3.655 275 E HA 0.397 4.747 4.350 0.000 0.000 0.280 275 E C -0.939 175.664 176.600 0.005 0.000 1.425 275 E CA -0.408 55.997 56.400 0.009 0.000 1.341 275 E CB 0.322 30.026 29.700 0.006 0.000 1.349 275 E HN 0.524 nan 8.360 nan 0.000 0.775 276 V N 0.391 120.306 119.914 0.002 0.000 2.483 276 V HA 0.188 4.308 4.120 0.000 0.000 0.297 276 V C 0.119 176.212 176.094 -0.002 0.000 1.027 276 V CA -0.876 61.423 62.300 -0.001 0.000 0.855 276 V CB 1.314 33.134 31.823 -0.004 0.000 0.995 276 V HN 0.511 nan 8.190 nan 0.000 0.424 277 E N 2.927 123.126 120.200 -0.002 0.000 2.415 277 E HA -0.010 4.340 4.350 0.000 0.000 0.263 277 E C -0.596 176.002 176.600 -0.002 0.000 0.995 277 E CA -0.009 56.390 56.400 -0.002 0.000 0.915 277 E CB 0.604 30.302 29.700 -0.002 0.000 0.951 277 E HN 0.761 nan 8.360 nan 0.000 0.449 278 D N 4.464 124.862 120.400 -0.002 0.000 2.622 278 D HA 0.047 4.687 4.640 0.000 0.000 0.262 278 D C 0.677 176.976 176.300 -0.002 0.000 1.189 278 D CA -0.308 53.691 54.000 -0.002 0.000 0.985 278 D CB 0.335 41.134 40.800 -0.002 0.000 0.994 278 D HN 0.538 nan 8.370 nan 0.000 0.513 279 E N 0.782 120.981 120.200 -0.002 0.000 2.312 279 E HA -0.282 4.068 4.350 0.000 0.000 0.209 279 E C 1.496 178.095 176.600 -0.002 0.000 1.047 279 E CA 2.001 58.400 56.400 -0.002 0.000 0.840 279 E CB 0.149 29.849 29.700 -0.002 0.000 0.738 279 E HN 0.476 nan 8.360 nan 0.000 0.478 280 S N 0.258 115.957 115.700 -0.002 0.000 2.329 280 S HA -0.168 4.302 4.470 0.000 0.000 0.215 280 S C 2.168 176.767 174.600 -0.001 0.000 1.031 280 S CA 1.054 59.253 58.200 -0.001 0.000 0.985 280 S CB -1.100 62.099 63.200 -0.002 0.000 0.917 280 S HN 0.531 nan 8.310 nan 0.000 0.441 281 I N 1.220 121.789 120.570 -0.001 0.000 3.102 281 I HA 0.057 4.227 4.170 0.000 0.000 0.278 281 I C -0.022 176.095 176.117 -0.001 0.000 1.316 281 I CA 0.097 61.396 61.300 -0.001 0.000 1.425 281 I CB -1.120 36.879 38.000 -0.001 0.000 1.073 281 I HN 0.009 nan 8.210 nan 0.000 0.503 282 V N 3.979 123.892 119.914 -0.002 0.000 2.420 282 V HA 0.229 4.349 4.120 0.000 0.000 0.274 282 V C 1.467 177.561 176.094 -0.001 0.000 1.003 282 V CA 0.935 63.234 62.300 -0.002 0.000 1.092 282 V CB -0.653 31.169 31.823 -0.002 0.000 1.002 282 V HN 0.786 nan 8.190 nan 0.000 0.473 283 G N 3.817 112.616 108.800 -0.001 0.000 2.132 283 G HA2 -0.188 3.772 3.960 0.000 0.000 0.234 283 G HA3 -0.188 3.772 3.960 0.000 0.000 0.234 283 G C 0.026 174.925 174.900 -0.001 0.000 0.989 283 G CA -0.353 44.746 45.100 -0.001 0.000 0.676 283 G HN 0.545 nan 8.290 nan 0.000 0.522 284 K N 1.786 122.185 120.400 -0.001 0.000 2.185 284 K HA 0.579 4.899 4.320 0.000 0.000 0.269 284 K C 0.830 177.430 176.600 -0.001 0.000 0.987 284 K CA 0.056 56.343 56.287 -0.001 0.000 0.865 284 K CB 1.397 33.896 32.500 -0.001 0.000 1.090 284 K HN 0.504 nan 8.250 nan 0.000 0.450 285 T N -1.802 112.752 114.554 -0.001 0.000 2.868 285 T HA 0.257 4.607 4.350 0.000 0.000 0.292 285 T C 1.318 176.017 174.700 -0.000 0.000 1.028 285 T CA -0.318 61.782 62.100 -0.000 0.000 1.059 285 T CB 1.065 69.932 68.868 -0.000 0.000 0.991 285 T HN 0.468 nan 8.240 nan 0.000 0.531 286 A N 0.598 123.418 122.820 -0.000 0.000 2.259 286 A HA 0.017 4.337 4.320 0.000 0.000 0.212 286 A C 1.899 179.483 177.584 -0.000 0.000 1.178 286 A CA 1.176 53.212 52.037 -0.000 0.000 0.734 286 A CB -0.867 18.133 19.000 -0.000 0.000 0.774 286 A HN 0.963 nan 8.150 nan 0.000 0.481 287 E N -0.585 119.615 120.200 -0.000 0.000 2.152 287 E HA -0.056 4.294 4.350 0.000 0.000 0.195 287 E C 1.913 178.512 176.600 -0.000 0.000 0.934 287 E CA 0.716 57.115 56.400 -0.000 0.000 0.869 287 E CB -0.102 29.598 29.700 -0.000 0.000 0.842 287 E HN 0.861 nan 8.360 nan 0.000 0.472 288 E N 0.508 120.708 120.200 -0.000 0.000 2.268 288 E HA -0.034 4.316 4.350 0.000 0.000 0.195 288 E C 0.534 177.134 176.600 -0.000 0.000 0.995 288 E CA 0.674 57.074 56.400 -0.000 0.000 0.836 288 E CB 0.340 30.040 29.700 -0.000 0.000 0.763 288 E HN -0.054 nan 8.360 nan 0.000 0.491 289 V N 0.000 119.914 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.120 4.120 0.000 0.000 0.244 289 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556