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 2nad_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILECFFEGRP IRDEYLIVQG GALAGTGAHS YSK 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 0.000 177.697 177.584 0.189 0.000 1.274 1 A CA 0.000 52.185 52.037 0.247 0.000 0.836 1 A CB 0.000 19.173 19.000 0.288 0.000 0.831 2 K N 1.382 121.866 120.400 0.141 0.000 2.263 2 K HA 0.626 4.946 4.320 -0.000 0.000 0.272 2 K C -1.326 175.337 176.600 0.105 0.000 1.033 2 K CA -0.371 55.979 56.287 0.104 0.000 0.884 2 K CB 1.205 33.748 32.500 0.072 0.000 1.107 2 K HN 0.511 nan 8.250 nan 0.000 0.460 3 V N 5.882 125.859 119.914 0.105 0.000 2.370 3 V HA 0.274 4.394 4.120 -0.000 0.000 0.283 3 V C -0.628 175.520 176.094 0.090 0.000 1.023 3 V CA -0.974 61.387 62.300 0.102 0.000 0.857 3 V CB 1.178 33.077 31.823 0.127 0.000 0.985 3 V HN 0.618 nan 8.190 nan 0.000 0.443 4 L N 6.552 127.830 121.223 0.092 0.000 2.276 4 L HA 0.619 4.959 4.340 -0.000 0.000 0.286 4 L C -0.522 176.431 176.870 0.139 0.000 1.024 4 L CA 0.023 54.935 54.840 0.120 0.000 0.826 4 L CB 0.947 43.078 42.059 0.119 0.000 1.211 4 L HN 0.793 nan 8.230 nan 0.000 0.422 5 C N 6.024 125.395 119.300 0.118 0.000 2.301 5 C HA 0.734 5.194 4.460 -0.000 0.000 0.323 5 C C -0.420 174.618 174.990 0.080 0.000 1.265 5 C CA -0.546 58.523 59.018 0.085 0.000 1.503 5 C CB 0.544 28.322 27.740 0.063 0.000 2.195 5 C HN 0.641 nan 8.230 nan 0.000 0.477 6 V N 8.224 128.168 119.914 0.051 0.000 2.370 6 V HA 0.508 4.628 4.120 -0.000 0.000 0.279 6 V C 0.034 176.167 176.094 0.065 0.000 1.029 6 V CA -0.053 62.276 62.300 0.048 0.000 0.870 6 V CB 1.026 32.793 31.823 -0.092 0.000 0.984 6 V HN 0.784 nan 8.190 nan 0.000 0.451 7 L N 4.555 125.820 121.223 0.069 0.000 2.309 7 L HA 0.639 4.978 4.340 -0.000 0.000 0.261 7 L C -0.571 176.207 176.870 -0.153 0.000 1.021 7 L CA -1.143 53.658 54.840 -0.064 0.000 0.823 7 L CB 1.958 43.910 42.059 -0.179 0.000 1.366 7 L HN 0.677 nan 8.230 nan 0.000 0.423 8 Y N -1.770 118.374 120.300 -0.260 0.000 2.299 8 Y HA 0.364 4.914 4.550 -0.000 0.000 0.335 8 Y C 0.131 175.754 175.900 -0.461 0.000 1.287 8 Y CA -1.216 56.448 58.100 -0.726 0.000 1.424 8 Y CB -0.132 38.000 38.460 -0.546 0.000 1.326 8 Y HN 0.380 nan 8.280 nan 0.000 0.567 9 D N 0.918 121.125 120.400 -0.320 0.000 2.363 9 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 9 D C -0.443 175.864 176.300 0.012 0.000 1.236 9 D CA 0.086 53.995 54.000 -0.151 0.000 0.927 9 D CB 0.506 41.195 40.800 -0.185 0.000 1.150 9 D HN 0.575 nan 8.370 nan 0.000 0.458 10 D N -0.011 120.407 120.400 0.031 0.000 2.377 10 D HA 0.229 4.869 4.640 -0.000 0.000 0.245 10 D C -2.032 174.286 176.300 0.030 0.000 1.196 10 D CA -1.007 53.053 54.000 0.099 0.000 0.962 10 D CB -0.205 40.681 40.800 0.143 0.000 1.127 10 D HN 0.021 nan 8.370 nan 0.000 0.471 11 P HA -0.065 nan 4.420 nan 0.000 0.267 11 P C 1.241 178.526 177.300 -0.025 0.000 1.201 11 P CA -0.176 62.906 63.100 -0.029 0.000 0.775 11 P CB 0.500 32.167 31.700 -0.055 0.000 0.854 12 V N -0.579 119.313 119.914 -0.037 0.000 2.594 12 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 12 V C 0.976 177.057 176.094 -0.021 0.000 1.069 12 V CA 2.130 64.412 62.300 -0.030 0.000 1.082 12 V CB -1.337 30.466 31.823 -0.033 0.000 0.680 12 V HN 0.524 nan 8.190 nan 0.000 0.469 13 D N 0.273 120.657 120.400 -0.026 0.000 2.395 13 D HA 0.441 5.080 4.640 -0.000 0.000 0.226 13 D C 0.951 177.240 176.300 -0.019 0.000 1.146 13 D CA 0.496 54.482 54.000 -0.024 0.000 0.830 13 D CB -0.074 40.707 40.800 -0.032 0.000 0.958 13 D HN 1.055 nan 8.370 nan 0.000 0.501 14 G N 0.047 108.846 108.800 -0.003 0.000 2.707 14 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.686 14 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.686 14 G C -1.038 173.889 174.900 0.046 0.000 1.315 14 G CA -0.928 44.190 45.100 0.030 0.000 0.832 14 G HN 0.243 nan 8.290 nan 0.000 0.573 15 Y N 2.835 123.117 120.300 -0.030 0.000 2.632 15 Y HA 0.427 4.977 4.550 -0.001 0.000 0.329 15 Y C -0.894 174.972 175.900 -0.057 0.000 1.174 15 Y CA -0.436 57.648 58.100 -0.026 0.000 1.469 15 Y CB 0.555 39.010 38.460 -0.009 0.000 1.242 15 Y HN 0.563 nan 8.280 nan 0.000 0.540 16 P HA 0.023 nan 4.420 nan 0.000 0.266 16 P C -0.579 176.493 177.300 -0.381 0.000 1.195 16 P CA 0.135 62.941 63.100 -0.491 0.000 0.768 16 P CB 1.119 32.375 31.700 -0.740 0.000 0.838 17 K N 0.157 120.392 120.400 -0.275 0.000 2.244 17 K HA 0.073 4.393 4.320 -0.000 0.000 0.200 17 K C 0.961 177.436 176.600 -0.208 0.000 1.052 17 K CA 0.852 57.054 56.287 -0.142 0.000 0.980 17 K CB 0.206 32.663 32.500 -0.072 0.000 0.838 17 K HN 0.654 nan 8.250 nan 0.000 0.481 18 T N -1.979 112.367 114.554 -0.347 0.000 2.930 18 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 18 T C -0.844 173.488 174.700 -0.613 0.000 1.052 18 T CA -0.828 61.088 62.100 -0.305 0.000 1.017 18 T CB 1.213 70.000 68.868 -0.136 0.000 1.137 18 T HN -0.116 nan 8.240 nan 0.000 0.511 19 Y N -0.760 119.518 120.300 -0.037 0.000 2.562 19 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 19 Y C 1.402 177.287 175.900 -0.026 0.000 1.025 19 Y CA -1.093 56.983 58.100 -0.040 0.000 1.082 19 Y CB 1.708 40.146 38.460 -0.037 0.000 1.264 19 Y HN 0.850 nan 8.280 nan 0.000 0.478 20 A N 1.510 124.406 122.820 0.128 0.000 2.067 20 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 20 A C 0.670 178.291 177.584 0.061 0.000 1.158 20 A CA 1.047 53.123 52.037 0.065 0.000 0.661 20 A CB -0.468 18.561 19.000 0.049 0.000 0.801 20 A HN 0.710 nan 8.150 nan 0.000 0.452 21 R N -2.411 118.137 120.500 0.080 0.000 2.764 21 R HA 0.491 4.831 4.340 -0.000 0.000 0.270 21 R C -1.218 175.115 176.300 0.054 0.000 1.014 21 R CA -0.535 55.596 56.100 0.052 0.000 0.904 21 R CB 0.555 30.875 30.300 0.032 0.000 1.236 21 R HN -0.099 nan 8.270 nan 0.000 0.466 22 D N -0.048 120.372 120.400 0.034 0.000 2.271 22 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 22 D C -0.396 175.909 176.300 0.009 0.000 0.967 22 D CA 1.231 55.247 54.000 0.027 0.000 0.867 22 D CB 0.198 41.013 40.800 0.024 0.000 0.960 22 D HN 0.612 nan 8.370 nan 0.000 0.509 23 D N -0.824 119.576 120.400 -0.000 0.000 2.626 23 D HA 0.360 5.000 4.640 -0.000 0.000 0.278 23 D C -0.702 175.588 176.300 -0.016 0.000 1.211 23 D CA -0.702 53.292 54.000 -0.011 0.000 0.903 23 D CB 1.073 41.870 40.800 -0.006 0.000 1.408 23 D HN -0.163 nan 8.370 nan 0.000 0.454 24 L N -0.319 120.892 121.223 -0.020 0.000 2.330 24 L HA 0.590 4.929 4.340 -0.000 0.000 0.271 24 L C -2.054 174.807 176.870 -0.016 0.000 1.013 24 L CA -1.872 52.956 54.840 -0.020 0.000 0.816 24 L CB 1.371 43.415 42.059 -0.025 0.000 1.287 24 L HN 0.273 nan 8.230 nan 0.000 0.435 25 P HA 0.082 nan 4.420 nan 0.000 0.269 25 P C -1.193 176.094 177.300 -0.022 0.000 1.217 25 P CA -0.380 62.711 63.100 -0.014 0.000 0.783 25 P CB 0.427 32.121 31.700 -0.011 0.000 0.898 26 K N 2.465 122.849 120.400 -0.027 0.000 2.235 26 K HA 0.565 4.885 4.320 -0.000 0.000 0.266 26 K C -0.608 175.959 176.600 -0.055 0.000 0.980 26 K CA -0.708 55.556 56.287 -0.038 0.000 0.849 26 K CB 0.400 32.882 32.500 -0.031 0.000 1.098 26 K HN 0.548 nan 8.250 nan 0.000 0.445 27 I N 1.031 121.554 120.570 -0.079 0.000 2.569 27 I HA 0.431 4.601 4.170 -0.000 0.000 0.296 27 I C -0.529 175.503 176.117 -0.141 0.000 1.028 27 I CA -0.636 60.588 61.300 -0.127 0.000 1.082 27 I CB 2.353 40.262 38.000 -0.151 0.000 1.264 27 I HN 0.785 nan 8.210 nan 0.000 0.429 28 D N 2.700 123.007 120.400 -0.155 0.000 2.201 28 D HA 0.080 4.719 4.640 -0.000 0.000 0.209 28 D C 0.065 176.330 176.300 -0.059 0.000 0.961 28 D CA 1.569 55.530 54.000 -0.064 0.000 0.861 28 D CB 0.297 41.144 40.800 0.078 0.000 0.997 28 D HN 0.892 nan 8.370 nan 0.000 0.486 29 H N -4.536 114.401 119.070 -0.221 0.000 2.902 29 H HA 0.385 4.941 4.556 -0.001 0.000 0.297 29 H C -1.530 173.588 175.328 -0.350 0.000 1.406 29 H CA -1.122 54.748 56.048 -0.297 0.000 1.134 29 H CB 0.106 29.782 29.762 -0.143 0.000 1.833 29 H HN -0.209 nan 8.280 nan 0.000 0.527 30 Y N -0.279 119.907 120.300 -0.189 0.000 2.403 30 Y HA 0.399 4.949 4.550 0.000 0.000 0.323 30 Y C -2.173 173.585 175.900 -0.237 0.000 1.226 30 Y CA -2.790 55.033 58.100 -0.461 0.000 1.235 30 Y CB 0.612 38.458 38.460 -1.023 0.000 1.248 30 Y HN 0.481 nan 8.280 nan 0.000 0.489 31 P HA 0.119 nan 4.420 nan 0.000 0.263 31 P C 0.568 177.991 177.300 0.206 0.000 1.195 31 P CA 1.575 64.741 63.100 0.111 0.000 0.762 31 P CB 0.341 32.130 31.700 0.147 0.000 0.799 32 G N 2.626 111.544 108.800 0.197 0.000 2.195 32 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.224 32 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.224 32 G C 0.821 175.809 174.900 0.146 0.000 0.990 32 G CA 0.162 45.366 45.100 0.172 0.000 0.639 32 G HN 1.013 nan 8.290 nan 0.000 0.514 33 G N -0.738 108.178 108.800 0.194 0.000 2.194 33 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 33 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 33 G C 0.315 175.274 174.900 0.099 0.000 0.987 33 G CA 1.247 46.390 45.100 0.072 0.000 0.635 33 G HN 1.559 nan 8.290 nan 0.000 0.520 34 Q N 1.971 121.877 119.800 0.177 0.000 2.330 34 Q HA 0.444 4.784 4.340 -0.000 0.000 0.279 34 Q C 0.998 177.126 176.000 0.212 0.000 1.024 34 Q CA 0.688 56.611 55.803 0.200 0.000 0.900 34 Q CB 0.327 29.249 28.738 0.306 0.000 1.221 34 Q HN 0.563 nan 8.270 nan 0.000 0.396 35 T N 1.346 115.982 114.554 0.136 0.000 2.904 35 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 35 T C 0.627 175.388 174.700 0.101 0.000 1.018 35 T CA -0.873 61.269 62.100 0.070 0.000 1.075 35 T CB 0.611 69.503 68.868 0.041 0.000 0.986 35 T HN 0.535 nan 8.240 nan 0.000 0.523 36 L N 1.760 122.940 121.223 -0.071 0.000 2.476 36 L HA 0.280 4.620 4.340 -0.000 0.000 0.264 36 L C -1.853 175.096 176.870 0.131 0.000 1.224 36 L CA -2.025 52.781 54.840 -0.058 0.000 0.821 36 L CB -0.373 41.588 42.059 -0.163 0.000 1.101 36 L HN 0.479 nan 8.230 nan 0.000 0.488 37 P HA -0.010 nan 4.420 nan 0.000 0.266 37 P C -0.469 176.913 177.300 0.137 0.000 1.193 37 P CA 0.107 63.346 63.100 0.233 0.000 0.770 37 P CB 0.319 32.150 31.700 0.219 0.000 0.836 38 T N -0.523 114.113 114.554 0.137 0.000 3.514 38 T HA 0.371 4.721 4.350 -0.000 0.000 0.259 38 T C -2.474 172.264 174.700 0.063 0.000 1.466 38 T CA -2.036 60.111 62.100 0.079 0.000 1.562 38 T CB -0.327 68.580 68.868 0.065 0.000 0.924 38 T HN 0.168 nan 8.240 nan 0.000 0.678 39 P HA 0.332 nan 4.420 nan 0.000 0.274 39 P C 0.590 177.882 177.300 -0.014 0.000 1.237 39 P CA -0.500 62.603 63.100 0.004 0.000 0.793 39 P CB 1.433 33.120 31.700 -0.023 0.000 0.977 40 K N 0.134 120.517 120.400 -0.027 0.000 2.217 40 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 40 K C 0.865 177.447 176.600 -0.032 0.000 1.051 40 K CA 1.075 57.353 56.287 -0.014 0.000 0.952 40 K CB 0.030 32.533 32.500 0.005 0.000 0.736 40 K HN 0.609 nan 8.250 nan 0.000 0.453 41 A N 0.545 123.328 122.820 -0.061 0.000 2.599 41 A HA 0.632 4.952 4.320 -0.000 0.000 0.290 41 A C -1.535 175.975 177.584 -0.122 0.000 1.101 41 A CA -0.988 51.003 52.037 -0.077 0.000 0.674 41 A CB 0.981 19.954 19.000 -0.045 0.000 1.277 41 A HN 0.188 nan 8.150 nan 0.000 0.419 42 I N -2.316 118.141 120.570 -0.190 0.000 2.730 42 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 42 I C -1.367 174.582 176.117 -0.281 0.000 1.089 42 I CA -0.719 60.386 61.300 -0.326 0.000 1.041 42 I CB 2.575 40.127 38.000 -0.745 0.000 1.235 42 I HN 0.357 nan 8.210 nan 0.000 0.423 43 D N 5.496 125.796 120.400 -0.167 0.000 2.894 43 D HA 0.326 4.966 4.640 -0.000 0.000 0.273 43 D C -0.847 175.488 176.300 0.058 0.000 1.328 43 D CA 0.354 54.338 54.000 -0.028 0.000 0.845 43 D CB 0.340 41.187 40.800 0.079 0.000 1.072 43 D HN 0.492 nan 8.370 nan 0.000 0.484 44 F N -2.246 117.706 119.950 0.003 0.000 2.745 44 F HA 0.563 5.091 4.527 0.002 0.000 0.316 44 F C -0.805 174.985 175.800 -0.016 0.000 1.155 44 F CA -1.127 56.871 58.000 -0.003 0.000 0.937 44 F CB 0.917 39.911 39.000 -0.009 0.000 1.361 44 F HN -0.395 nan 8.300 nan 0.000 0.472 45 T N 2.094 116.810 114.554 0.271 0.000 2.786 45 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 45 T C -2.888 171.961 174.700 0.248 0.000 0.992 45 T CA -1.343 60.836 62.100 0.131 0.000 0.954 45 T CB 1.447 70.351 68.868 0.059 0.000 0.934 45 T HN 0.299 nan 8.240 nan 0.000 0.440 46 P HA 0.222 nan 4.420 nan 0.000 0.261 46 P C 1.031 178.320 177.300 -0.019 0.000 1.183 46 P CA 1.055 64.257 63.100 0.169 0.000 0.761 46 P CB 0.311 32.072 31.700 0.101 0.000 0.785 47 G N 1.821 110.544 108.800 -0.128 0.000 2.284 47 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.201 47 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.201 47 G C 0.087 174.650 174.900 -0.562 0.000 0.998 47 G CA -0.475 44.458 45.100 -0.278 0.000 0.651 47 G HN 0.538 nan 8.290 nan 0.000 0.489 48 Q N -0.141 119.401 119.800 -0.430 0.000 2.312 48 Q HA 0.602 4.942 4.340 -0.000 0.000 0.236 48 Q C -0.000 175.862 176.000 -0.229 0.000 0.965 48 Q CA -0.762 54.767 55.803 -0.456 0.000 0.894 48 Q CB 1.731 30.431 28.738 -0.063 0.000 1.225 48 Q HN 0.360 nan 8.270 nan 0.000 0.478 49 L N 2.579 123.794 121.223 -0.015 0.000 2.407 49 L HA 0.054 4.394 4.340 -0.000 0.000 0.282 49 L C -0.298 176.620 176.870 0.080 0.000 1.110 49 L CA 0.926 55.788 54.840 0.037 0.000 0.863 49 L CB -0.131 41.935 42.059 0.012 0.000 1.207 49 L HN 0.685 nan 8.230 nan 0.000 0.454 50 L N 4.226 125.399 121.223 -0.082 0.000 2.470 50 L HA 0.282 4.621 4.340 -0.000 0.000 0.219 50 L C 1.923 178.702 176.870 -0.151 0.000 1.071 50 L CA 0.619 55.367 54.840 -0.154 0.000 0.850 50 L CB -0.208 41.613 42.059 -0.397 0.000 1.040 50 L HN 0.795 nan 8.230 nan 0.000 0.475 51 G N 0.030 108.720 108.800 -0.182 0.000 2.985 51 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 51 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 51 G C 0.669 175.044 174.900 -0.875 0.000 1.165 51 G CA 0.319 45.177 45.100 -0.403 0.000 0.776 51 G HN 0.358 nan 8.290 nan 0.000 0.541 52 S N -0.501 114.920 115.700 -0.465 0.000 2.672 52 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 52 S C 1.726 176.236 174.600 -0.150 0.000 1.207 52 S CA -0.041 57.991 58.200 -0.280 0.000 1.002 52 S CB 1.681 64.935 63.200 0.091 0.000 0.998 52 S HN 0.530 nan 8.310 nan 0.000 0.542 53 V N -0.100 119.747 119.914 -0.111 0.000 2.317 53 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 53 V C 2.037 178.074 176.094 -0.095 0.000 1.065 53 V CA 2.348 64.598 62.300 -0.084 0.000 1.049 53 V CB -1.889 29.900 31.823 -0.057 0.000 0.651 53 V HN 0.838 nan 8.190 nan 0.000 0.450 54 S N 1.027 116.652 115.700 -0.125 0.000 2.453 54 S HA 0.109 4.578 4.470 -0.000 0.000 0.231 54 S C 1.940 176.337 174.600 -0.338 0.000 1.005 54 S CA 1.071 59.087 58.200 -0.306 0.000 0.949 54 S CB -0.317 62.514 63.200 -0.615 0.000 0.774 54 S HN 0.865 nan 8.310 nan 0.000 0.510 55 G N 0.796 109.507 108.800 -0.148 0.000 2.430 55 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 55 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 55 G C 0.307 175.169 174.900 -0.063 0.000 1.146 55 G CA 0.288 45.352 45.100 -0.061 0.000 0.793 55 G HN 0.548 nan 8.290 nan 0.000 0.537 56 E N -0.970 119.190 120.200 -0.066 0.000 2.805 56 E HA -0.244 4.106 4.350 -0.000 0.000 0.266 56 E C 0.746 177.342 176.600 -0.006 0.000 1.092 56 E CA 0.420 56.801 56.400 -0.031 0.000 0.781 56 E CB -1.531 28.163 29.700 -0.010 0.000 1.379 56 E HN 0.480 nan 8.360 nan 0.000 0.433 57 L N -2.949 118.247 121.223 -0.044 0.000 4.367 57 L HA -0.337 4.003 4.340 -0.000 0.000 0.424 57 L C 1.128 177.992 176.870 -0.010 0.000 1.152 57 L CA 0.806 55.614 54.840 -0.054 0.000 0.974 57 L CB -2.074 39.996 42.059 0.019 0.000 2.012 57 L HN 0.630 nan 8.230 nan 0.000 0.922 58 G N -0.386 108.437 108.800 0.038 0.000 2.225 58 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 58 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 58 G C 0.567 175.587 174.900 0.201 0.000 1.024 58 G CA 0.529 45.736 45.100 0.178 0.000 0.784 58 G HN 0.465 nan 8.290 nan 0.000 0.507 59 L N -1.224 120.096 121.223 0.161 0.000 2.616 59 L HA 0.267 4.607 4.340 -0.000 0.000 0.229 59 L C 2.655 179.650 176.870 0.209 0.000 1.110 59 L CA 0.376 55.347 54.840 0.219 0.000 0.884 59 L CB -0.119 42.059 42.059 0.198 0.000 1.115 59 L HN 0.334 nan 8.230 nan 0.000 0.481 60 R N 1.465 122.047 120.500 0.136 0.000 2.080 60 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 60 R C 2.275 178.629 176.300 0.090 0.000 1.137 60 R CA 2.159 58.317 56.100 0.097 0.000 0.943 60 R CB 0.021 30.355 30.300 0.058 0.000 0.846 60 R HN 0.147 nan 8.270 nan 0.000 0.431 61 K N -0.465 119.998 120.400 0.104 0.000 2.009 61 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 61 K C 2.104 178.769 176.600 0.109 0.000 1.049 61 K CA 1.863 58.203 56.287 0.089 0.000 0.929 61 K CB -0.681 31.874 32.500 0.092 0.000 0.714 61 K HN 0.264 nan 8.250 nan 0.000 0.440 62 Y N 1.229 121.570 120.300 0.069 0.000 2.097 62 Y HA -0.209 4.340 4.550 -0.001 0.000 0.282 62 Y C 1.642 177.601 175.900 0.098 0.000 1.152 62 Y CA 1.962 60.113 58.100 0.084 0.000 1.136 62 Y CB -0.394 38.133 38.460 0.111 0.000 0.975 62 Y HN 0.077 nan 8.280 nan 0.000 0.498 63 L N -0.022 121.085 121.223 -0.193 0.000 2.005 63 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 63 L C 2.525 179.302 176.870 -0.154 0.000 1.072 63 L CA 1.864 56.574 54.840 -0.217 0.000 0.744 63 L CB -0.620 41.462 42.059 0.037 0.000 0.895 63 L HN 0.252 nan 8.230 nan 0.000 0.433 64 E N -0.390 119.762 120.200 -0.080 0.000 2.110 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 64 E C 2.298 178.823 176.600 -0.126 0.000 0.988 64 E CA 1.254 57.606 56.400 -0.081 0.000 0.804 64 E CB -0.013 29.669 29.700 -0.031 0.000 0.745 64 E HN 0.301 nan 8.360 nan 0.000 0.458 65 S N 0.773 116.403 115.700 -0.117 0.000 2.442 65 S HA -0.057 4.412 4.470 -0.000 0.000 0.236 65 S C 1.257 175.749 174.600 -0.180 0.000 1.007 65 S CA 0.645 58.779 58.200 -0.110 0.000 0.965 65 S CB -0.054 63.111 63.200 -0.059 0.000 0.773 65 S HN 0.261 nan 8.310 nan 0.000 0.504 66 N N 0.075 118.595 118.700 -0.300 0.000 2.214 66 N HA 0.166 4.906 4.740 -0.000 0.000 0.214 66 N C 0.908 176.033 175.510 -0.640 0.000 1.132 66 N CA 0.600 53.403 53.050 -0.411 0.000 0.856 66 N CB 1.025 39.244 38.487 -0.447 0.000 1.020 66 N HN 0.443 nan 8.380 nan 0.000 0.509 67 G N 1.241 109.753 108.800 -0.480 0.000 2.136 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 67 G C -0.102 174.500 174.900 -0.497 0.000 0.989 67 G CA 0.028 44.865 45.100 -0.438 0.000 0.682 67 G HN 0.426 nan 8.290 nan 0.000 0.522 68 H N -0.198 118.745 119.070 -0.212 0.000 2.508 68 H HA 0.639 5.194 4.556 -0.000 0.000 0.344 68 H C 0.038 175.309 175.328 -0.095 0.000 1.192 68 H CA 0.212 56.152 56.048 -0.179 0.000 1.290 68 H CB 1.322 30.930 29.762 -0.256 0.000 1.571 68 H HN 0.095 nan 8.280 nan 0.000 0.555 69 T N 2.312 116.931 114.554 0.109 0.000 2.794 69 T HA 0.306 4.656 4.350 -0.000 0.000 0.280 69 T C -0.369 174.380 174.700 0.082 0.000 0.987 69 T CA -0.581 61.559 62.100 0.067 0.000 0.993 69 T CB 0.613 69.514 68.868 0.055 0.000 0.939 69 T HN 0.162 nan 8.240 nan 0.000 0.449 70 L N 5.462 126.724 121.223 0.065 0.000 2.342 70 L HA 0.641 4.981 4.340 -0.000 0.000 0.276 70 L C -1.142 175.762 176.870 0.057 0.000 0.997 70 L CA -0.552 54.330 54.840 0.071 0.000 0.838 70 L CB 1.248 43.351 42.059 0.072 0.000 1.224 70 L HN 0.404 nan 8.230 nan 0.000 0.416 71 V N 6.123 126.075 119.914 0.064 0.000 2.347 71 V HA 0.495 4.614 4.120 -0.000 0.000 0.280 71 V C -0.214 175.923 176.094 0.071 0.000 1.021 71 V CA -0.615 61.722 62.300 0.062 0.000 0.847 71 V CB 1.581 33.442 31.823 0.063 0.000 0.990 71 V HN 0.506 nan 8.190 nan 0.000 0.444 72 V N 4.542 124.490 119.914 0.057 0.000 2.398 72 V HA 0.729 4.848 4.120 -0.000 0.000 0.286 72 V C 0.136 176.265 176.094 0.059 0.000 1.026 72 V CA -0.025 62.306 62.300 0.051 0.000 0.868 72 V CB 1.840 33.676 31.823 0.022 0.000 0.982 72 V HN 0.962 nan 8.190 nan 0.000 0.443 73 T N 1.923 116.526 114.554 0.081 0.000 2.853 73 T HA 0.365 4.715 4.350 -0.000 0.000 0.311 73 T C 0.586 175.361 174.700 0.124 0.000 1.307 73 T CA 0.249 62.407 62.100 0.098 0.000 1.019 73 T CB 2.012 70.961 68.868 0.134 0.000 1.264 73 T HN 0.738 nan 8.240 nan 0.000 0.497 74 S N 1.240 117.023 115.700 0.138 0.000 2.523 74 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 74 S C 0.250 175.098 174.600 0.413 0.000 0.996 74 S CA -0.082 58.270 58.200 0.253 0.000 0.921 74 S CB -0.013 63.204 63.200 0.028 0.000 0.829 74 S HN 0.685 nan 8.310 nan 0.000 0.495 75 D N 2.776 123.327 120.400 0.252 0.000 2.422 75 D HA 0.246 4.886 4.640 -0.000 0.000 0.227 75 D C 0.813 177.230 176.300 0.194 0.000 1.190 75 D CA -0.096 54.035 54.000 0.218 0.000 0.905 75 D CB 0.691 41.585 40.800 0.157 0.000 1.034 75 D HN 0.555 nan 8.370 nan 0.000 0.507 76 K N 1.527 121.998 120.400 0.119 0.000 2.450 76 K HA 0.191 4.510 4.320 -0.000 0.000 0.206 76 K C -0.517 176.082 176.600 -0.001 0.000 1.148 76 K CA -0.372 55.910 56.287 -0.009 0.000 1.014 76 K CB 0.615 32.934 32.500 -0.301 0.000 0.966 76 K HN 0.092 nan 8.250 nan 0.000 0.566 77 D N 1.626 122.022 120.400 -0.007 0.000 2.193 77 D HA 0.431 5.071 4.640 -0.000 0.000 0.244 77 D C 0.338 176.664 176.300 0.044 0.000 1.064 77 D CA 0.682 54.682 54.000 -0.001 0.000 0.845 77 D CB 1.600 42.358 40.800 -0.070 0.000 1.148 77 D HN 0.421 nan 8.370 nan 0.000 0.464 78 G N 3.235 112.068 108.800 0.056 0.000 2.707 78 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.686 78 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.686 78 G C -2.015 172.926 174.900 0.067 0.000 1.315 78 G CA -0.686 44.443 45.100 0.049 0.000 0.832 78 G HN 0.319 nan 8.290 nan 0.000 0.573 79 P HA 0.051 nan 4.420 nan 0.000 0.221 79 P C 0.552 177.873 177.300 0.033 0.000 1.150 79 P CA 1.589 64.711 63.100 0.035 0.000 0.800 79 P CB 0.152 31.865 31.700 0.022 0.000 0.787 80 D N -0.434 119.988 120.400 0.038 0.000 2.340 80 D HA 0.035 4.674 4.640 -0.000 0.000 0.217 80 D C 0.809 177.141 176.300 0.053 0.000 1.081 80 D CA 0.231 54.253 54.000 0.037 0.000 0.842 80 D CB 0.061 40.879 40.800 0.031 0.000 0.934 80 D HN 0.249 nan 8.370 nan 0.000 0.511 81 S N -0.637 115.109 115.700 0.077 0.000 2.600 81 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 81 S C 1.674 176.338 174.600 0.106 0.000 1.325 81 S CA -0.735 57.529 58.200 0.108 0.000 1.002 81 S CB 1.768 65.063 63.200 0.158 0.000 0.921 81 S HN -0.112 nan 8.310 nan 0.000 0.554 82 V N 0.882 120.869 119.914 0.121 0.000 2.407 82 V HA -0.116 4.003 4.120 -0.000 0.000 0.248 82 V C 1.895 178.066 176.094 0.129 0.000 1.055 82 V CA 2.010 64.373 62.300 0.105 0.000 1.049 82 V CB -1.298 30.593 31.823 0.114 0.000 0.662 82 V HN 0.868 nan 8.190 nan 0.000 0.455 83 F N 1.625 121.600 119.950 0.042 0.000 2.069 83 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 83 F C 2.451 178.269 175.800 0.029 0.000 1.113 83 F CA 2.421 60.443 58.000 0.037 0.000 1.214 83 F CB -0.351 38.670 39.000 0.036 0.000 0.978 83 F HN 0.230 nan 8.300 nan 0.000 0.474 84 E N -0.118 120.034 120.200 -0.081 0.000 2.110 84 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 84 E C 2.358 178.862 176.600 -0.161 0.000 0.988 84 E CA 1.297 57.584 56.400 -0.188 0.000 0.804 84 E CB -0.105 29.595 29.700 -0.000 0.000 0.745 84 E HN 0.399 nan 8.360 nan 0.000 0.458 85 R N 0.180 120.634 120.500 -0.077 0.000 2.075 85 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 85 R C 1.996 178.250 176.300 -0.077 0.000 1.126 85 R CA 1.261 57.328 56.100 -0.055 0.000 0.963 85 R CB -0.149 30.143 30.300 -0.013 0.000 0.858 85 R HN 0.196 nan 8.270 nan 0.000 0.435 86 E N 0.809 120.953 120.200 -0.094 0.000 2.358 86 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 86 E C 1.887 178.402 176.600 -0.142 0.000 1.010 86 E CA 0.336 56.686 56.400 -0.083 0.000 0.856 86 E CB -0.004 29.679 29.700 -0.028 0.000 0.795 86 E HN 0.142 nan 8.360 nan 0.000 0.504 87 L N 1.392 122.447 121.223 -0.280 0.000 2.141 87 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 87 L C 2.388 179.157 176.870 -0.168 0.000 1.094 87 L CA 1.151 55.795 54.840 -0.326 0.000 0.763 87 L CB -0.642 41.074 42.059 -0.571 0.000 0.908 87 L HN 0.033 nan 8.230 nan 0.000 0.437 88 V N -1.253 118.586 119.914 -0.125 0.000 2.370 88 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 88 V C 1.429 177.498 176.094 -0.042 0.000 1.068 88 V CA 2.153 64.411 62.300 -0.070 0.000 1.061 88 V CB -1.242 30.550 31.823 -0.053 0.000 0.656 88 V HN 0.726 nan 8.190 nan 0.000 0.455 89 D N -0.077 120.304 120.400 -0.033 0.000 2.535 89 D HA 0.442 5.082 4.640 -0.000 0.000 0.229 89 D C 0.579 176.882 176.300 0.005 0.000 1.238 89 D CA 0.310 54.306 54.000 -0.007 0.000 0.824 89 D CB -0.029 40.771 40.800 0.001 0.000 1.045 89 D HN 0.757 nan 8.370 nan 0.000 0.500 90 A N 0.440 123.253 122.820 -0.011 0.000 2.388 90 A HA 0.269 4.589 4.320 -0.000 0.000 0.257 90 A C 0.780 178.383 177.584 0.031 0.000 1.095 90 A CA -0.308 51.736 52.037 0.013 0.000 0.791 90 A CB 0.600 19.598 19.000 -0.003 0.000 1.029 90 A HN 0.055 nan 8.150 nan 0.000 0.489 91 D N 0.552 120.991 120.400 0.064 0.000 2.301 91 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 91 D C -0.166 176.155 176.300 0.035 0.000 0.979 91 D CA 1.219 55.271 54.000 0.088 0.000 0.874 91 D CB 0.508 41.413 40.800 0.174 0.000 0.968 91 D HN 0.250 nan 8.370 nan 0.000 0.510 92 V N 1.547 121.469 119.914 0.014 0.000 2.638 92 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 92 V C -0.261 175.826 176.094 -0.012 0.000 1.052 92 V CA -0.765 61.490 62.300 -0.076 0.000 0.885 92 V CB 2.864 34.615 31.823 -0.120 0.000 0.999 92 V HN -0.262 nan 8.190 nan 0.000 0.424 93 V N 6.156 126.064 119.914 -0.010 0.000 2.417 93 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 93 V C -0.363 175.752 176.094 0.035 0.000 1.024 93 V CA -0.362 61.982 62.300 0.074 0.000 0.861 93 V CB 1.782 33.695 31.823 0.150 0.000 0.985 93 V HN 0.692 nan 8.190 nan 0.000 0.436 94 I N 4.623 125.222 120.570 0.048 0.000 2.465 94 I HA 0.719 4.889 4.170 -0.000 0.000 0.291 94 I C -0.105 176.006 176.117 -0.010 0.000 1.014 94 I CA -0.099 61.204 61.300 0.006 0.000 1.093 94 I CB 2.217 40.220 38.000 0.006 0.000 1.267 94 I HN 0.753 nan 8.210 nan 0.000 0.431 95 S N 4.094 119.762 115.700 -0.054 0.000 2.596 95 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 95 S C -1.239 173.244 174.600 -0.194 0.000 1.155 95 S CA -1.070 57.055 58.200 -0.125 0.000 0.827 95 S CB 1.972 65.033 63.200 -0.231 0.000 1.130 95 S HN 0.582 nan 8.310 nan 0.000 0.467 96 Q N 0.426 120.087 119.800 -0.232 0.000 2.266 96 Q HA 0.428 4.767 4.340 -0.000 0.000 0.261 96 Q C -2.124 173.481 176.000 -0.659 0.000 0.985 96 Q CA -2.440 53.136 55.803 -0.378 0.000 0.873 96 Q CB 1.554 30.239 28.738 -0.089 0.000 1.306 96 Q HN 0.385 nan 8.270 nan 0.000 0.447 97 P HA -0.186 nan 4.420 nan 0.000 0.217 97 P C 0.175 177.017 177.300 -0.764 0.000 1.148 97 P CA 1.364 63.934 63.100 -0.883 0.000 0.828 97 P CB 0.136 31.386 31.700 -0.750 0.000 0.783 98 F N -3.283 116.508 119.950 -0.264 0.000 2.333 98 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 98 F C 1.306 177.196 175.800 0.149 0.000 1.083 98 F CA 0.325 58.217 58.000 -0.180 0.000 1.395 98 F CB -0.790 38.112 39.000 -0.163 0.000 1.056 98 F HN 0.062 nan 8.300 nan 0.000 0.529 99 W N 3.713 124.972 121.300 -0.067 0.000 1.896 99 W HA 0.241 4.901 4.660 -0.000 0.000 0.302 99 W C -3.309 173.052 176.519 -0.264 0.000 1.016 99 W CA -1.636 55.667 57.345 -0.069 0.000 1.200 99 W CB 1.299 30.831 29.460 0.121 0.000 1.226 99 W HN -0.247 nan 8.180 nan 0.000 0.308 100 P HA 0.324 nan 4.420 nan 0.000 0.290 100 P C -0.418 176.355 177.300 -0.879 0.000 1.276 100 P CA -0.059 62.540 63.100 -0.834 0.000 0.808 100 P CB 1.854 32.878 31.700 -1.127 0.000 0.966 101 A N 4.384 126.797 122.820 -0.677 0.000 2.391 101 A HA 0.337 4.657 4.320 -0.000 0.000 0.316 101 A C -0.504 176.889 177.584 -0.319 0.000 1.381 101 A CA -0.501 51.112 52.037 -0.708 0.000 0.998 101 A CB -0.793 17.523 19.000 -1.141 0.000 1.147 101 A HN 0.412 nan 8.150 nan 0.000 0.545 102 Y N 1.815 122.046 120.300 -0.114 0.000 2.544 102 Y HA 0.174 4.724 4.550 0.000 0.000 0.330 102 Y C 0.544 176.516 175.900 0.119 0.000 1.136 102 Y CA 0.368 58.505 58.100 0.061 0.000 1.417 102 Y CB 0.495 38.979 38.460 0.039 0.000 1.229 102 Y HN 0.506 nan 8.280 nan 0.000 0.532 103 L N 5.359 126.732 121.223 0.250 0.000 2.407 103 L HA 0.226 4.566 4.340 -0.000 0.000 0.261 103 L C 0.412 177.362 176.870 0.134 0.000 1.108 103 L CA -0.625 54.326 54.840 0.186 0.000 0.995 103 L CB -0.219 41.911 42.059 0.118 0.000 1.349 103 L HN 0.724 nan 8.230 nan 0.000 0.423 104 T N -1.453 113.185 114.554 0.140 0.000 2.766 104 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 104 T C -1.726 173.008 174.700 0.057 0.000 1.024 104 T CA -1.422 60.730 62.100 0.088 0.000 1.018 104 T CB 0.797 69.709 68.868 0.073 0.000 1.002 104 T HN 0.134 nan 8.240 nan 0.000 0.532 105 P HA -0.096 nan 4.420 nan 0.000 0.216 105 P C 1.280 178.593 177.300 0.022 0.000 1.153 105 P CA 1.136 64.250 63.100 0.023 0.000 0.858 105 P CB 0.002 31.711 31.700 0.014 0.000 0.789 106 E N -0.673 119.541 120.200 0.024 0.000 2.077 106 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 106 E C 2.118 178.730 176.600 0.021 0.000 0.989 106 E CA 1.132 57.544 56.400 0.019 0.000 0.800 106 E CB -0.649 29.062 29.700 0.018 0.000 0.746 106 E HN 0.190 nan 8.360 nan 0.000 0.452 107 R N 0.068 120.592 120.500 0.039 0.000 2.075 107 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 107 R C 2.364 178.675 176.300 0.018 0.000 1.126 107 R CA 1.099 57.220 56.100 0.036 0.000 0.963 107 R CB -0.311 30.047 30.300 0.097 0.000 0.858 107 R HN 0.190 nan 8.270 nan 0.000 0.435 108 I N 0.417 121.004 120.570 0.029 0.000 2.286 108 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 108 I C 2.511 178.631 176.117 0.005 0.000 1.115 108 I CA 1.142 62.452 61.300 0.016 0.000 1.392 108 I CB -0.360 37.650 38.000 0.017 0.000 1.065 108 I HN 0.209 nan 8.210 nan 0.000 0.418 109 A N 0.924 123.747 122.820 0.006 0.000 1.933 109 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 109 A C 2.276 179.857 177.584 -0.004 0.000 1.175 109 A CA 1.546 53.584 52.037 0.002 0.000 0.628 109 A CB -0.402 18.600 19.000 0.003 0.000 0.814 109 A HN 0.349 nan 8.150 nan 0.000 0.444 110 K N -0.245 120.149 120.400 -0.010 0.000 2.288 110 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 110 K C 0.789 177.371 176.600 -0.030 0.000 1.048 110 K CA 0.660 56.935 56.287 -0.020 0.000 0.956 110 K CB -0.193 32.288 32.500 -0.031 0.000 0.746 110 K HN 0.376 nan 8.250 nan 0.000 0.461 111 A N 2.385 125.187 122.820 -0.030 0.000 2.922 111 A HA 0.096 4.416 4.320 -0.000 0.000 0.298 111 A C 0.699 178.274 177.584 -0.014 0.000 1.588 111 A CA -0.289 51.727 52.037 -0.036 0.000 1.288 111 A CB 0.082 19.059 19.000 -0.037 0.000 1.130 111 A HN 0.020 nan 8.150 nan 0.000 0.557 112 K N 0.862 121.255 120.400 -0.011 0.000 2.365 112 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 112 K C 0.162 176.769 176.600 0.011 0.000 1.045 112 K CA 0.676 56.964 56.287 0.001 0.000 0.962 112 K CB 0.139 32.640 32.500 0.001 0.000 0.759 112 K HN 0.536 nan 8.250 nan 0.000 0.469 113 N N 0.691 119.399 118.700 0.013 0.000 2.203 113 N HA 0.021 4.761 4.740 -0.000 0.000 0.207 113 N C -0.204 175.329 175.510 0.039 0.000 1.130 113 N CA -0.217 52.852 53.050 0.033 0.000 0.861 113 N CB 0.125 38.636 38.487 0.041 0.000 1.005 113 N HN 0.030 nan 8.380 nan 0.000 0.507 114 L N 1.255 122.490 121.223 0.021 0.000 2.534 114 L HA 0.024 4.364 4.340 -0.000 0.000 0.271 114 L C 0.989 177.874 176.870 0.026 0.000 1.178 114 L CA 0.911 55.760 54.840 0.015 0.000 0.907 114 L CB 0.453 42.513 42.059 0.000 0.000 1.164 114 L HN -0.023 nan 8.230 nan 0.000 0.482 115 K N 4.105 124.522 120.400 0.028 0.000 2.436 115 K HA 0.287 4.607 4.320 -0.000 0.000 0.198 115 K C -0.896 175.674 176.600 -0.050 0.000 1.174 115 K CA -0.230 56.092 56.287 0.058 0.000 0.951 115 K CB 0.648 33.281 32.500 0.222 0.000 1.040 115 K HN 0.426 nan 8.250 nan 0.000 0.536 116 L N 0.406 121.513 121.223 -0.193 0.000 2.470 116 L HA 0.545 4.884 4.340 -0.000 0.000 0.268 116 L C -1.934 174.806 176.870 -0.216 0.000 0.964 116 L CA -0.676 53.971 54.840 -0.322 0.000 0.839 116 L CB 1.883 43.452 42.059 -0.817 0.000 1.276 116 L HN -0.021 nan 8.230 nan 0.000 0.403 117 A N 5.987 128.716 122.820 -0.153 0.000 2.273 117 A HA 0.673 4.992 4.320 -0.000 0.000 0.315 117 A C -1.299 176.213 177.584 -0.120 0.000 1.256 117 A CA -0.407 51.569 52.037 -0.100 0.000 0.851 117 A CB 0.623 19.577 19.000 -0.076 0.000 1.172 117 A HN 0.797 nan 8.150 nan 0.000 0.508 118 L N 2.820 123.978 121.223 -0.109 0.000 2.296 118 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 118 L C -0.321 176.506 176.870 -0.071 0.000 1.023 118 L CA -0.242 54.532 54.840 -0.110 0.000 0.812 118 L CB 1.856 43.838 42.059 -0.128 0.000 1.223 118 L HN 0.674 nan 8.230 nan 0.000 0.421 119 T N 4.139 118.648 114.554 -0.075 0.000 2.744 119 T HA 0.399 4.748 4.350 -0.000 0.000 0.291 119 T C 0.236 174.850 174.700 -0.143 0.000 0.957 119 T CA -0.373 61.688 62.100 -0.065 0.000 1.002 119 T CB 1.258 70.116 68.868 -0.018 0.000 0.919 119 T HN 0.654 nan 8.240 nan 0.000 0.468 120 A N 3.429 126.129 122.820 -0.201 0.000 2.923 120 A HA 0.728 5.048 4.320 -0.000 0.000 0.306 120 A C 1.025 178.206 177.584 -0.671 0.000 1.542 120 A CA 0.143 52.009 52.037 -0.284 0.000 1.225 120 A CB -0.909 18.004 19.000 -0.146 0.000 1.147 120 A HN 1.237 nan 8.150 nan 0.000 0.542 121 G N 0.270 108.773 108.800 -0.495 0.000 2.291 121 G HA2 0.225 4.185 3.960 -0.000 0.000 0.249 121 G HA3 0.225 4.185 3.960 -0.000 0.000 0.249 121 G C -1.192 173.633 174.900 -0.126 0.000 1.340 121 G CA -0.498 44.382 45.100 -0.366 0.000 1.017 121 G HN 0.649 nan 8.290 nan 0.000 0.470 122 I N 1.109 121.650 120.570 -0.048 0.000 2.545 122 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 122 I C 0.365 176.521 176.117 0.065 0.000 1.040 122 I CA 0.141 61.461 61.300 0.033 0.000 1.068 122 I CB 2.114 40.162 38.000 0.080 0.000 1.251 122 I HN 2.042 nan 8.210 nan 0.000 0.424 123 G N 3.120 111.995 108.800 0.126 0.000 3.224 123 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.684 123 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.684 123 G C -0.271 174.747 174.900 0.196 0.000 1.180 123 G CA -0.657 44.568 45.100 0.208 0.000 1.099 123 G HN 0.540 nan 8.290 nan 0.000 0.476 124 S N 1.070 116.856 115.700 0.144 0.000 2.574 124 S HA 0.135 4.605 4.470 -0.000 0.000 0.242 124 S C 1.731 176.247 174.600 -0.141 0.000 0.982 124 S CA 0.269 58.422 58.200 -0.078 0.000 0.977 124 S CB 0.109 63.187 63.200 -0.204 0.000 0.814 124 S HN 0.840 nan 8.310 nan 0.000 0.464 125 D N 1.489 121.963 120.400 0.124 0.000 2.378 125 D HA -0.179 4.461 4.640 -0.000 0.000 0.222 125 D C 1.173 177.567 176.300 0.157 0.000 0.980 125 D CA 0.726 54.827 54.000 0.169 0.000 0.907 125 D CB -0.400 40.550 40.800 0.249 0.000 0.899 125 D HN 0.670 nan 8.370 nan 0.000 0.527 126 H N 0.035 119.180 119.070 0.126 0.000 2.539 126 H HA 0.257 4.813 4.556 -0.000 0.000 0.267 126 H C 0.095 175.506 175.328 0.139 0.000 0.982 126 H CA -0.236 55.922 56.048 0.184 0.000 1.146 126 H CB -0.216 29.474 29.762 -0.118 0.000 1.382 126 H HN -0.046 nan 8.280 nan 0.000 0.577 127 V N 1.845 121.578 119.914 -0.301 0.000 2.459 127 V HA 0.051 4.171 4.120 -0.000 0.000 0.295 127 V C -0.346 175.708 176.094 -0.068 0.000 1.029 127 V CA -0.942 61.242 62.300 -0.194 0.000 0.874 127 V CB 1.958 33.608 31.823 -0.287 0.000 0.985 127 V HN 0.209 nan 8.190 nan 0.000 0.438 128 D N 3.651 124.044 120.400 -0.012 0.000 2.359 128 D HA 0.194 4.833 4.640 -0.000 0.000 0.250 128 D C 1.137 177.424 176.300 -0.023 0.000 1.264 128 D CA 0.026 54.026 54.000 0.001 0.000 0.911 128 D CB 0.638 41.447 40.800 0.016 0.000 1.056 128 D HN 0.471 nan 8.370 nan 0.000 0.499 129 L N 2.790 123.995 121.223 -0.030 0.000 2.083 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 129 L C 2.236 179.089 176.870 -0.029 0.000 1.083 129 L CA 0.903 55.714 54.840 -0.049 0.000 0.752 129 L CB -0.404 41.617 42.059 -0.062 0.000 0.899 129 L HN 0.494 nan 8.230 nan 0.000 0.433 130 Q N 0.186 119.979 119.800 -0.011 0.000 2.119 130 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 130 Q C 2.285 178.281 176.000 -0.006 0.000 0.972 130 Q CA 1.975 57.774 55.803 -0.006 0.000 0.847 130 Q CB -0.047 28.692 28.738 0.001 0.000 0.903 130 Q HN 0.363 nan 8.270 nan 0.000 0.433 131 S N 0.100 115.797 115.700 -0.005 0.000 2.383 131 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 131 S C 1.934 176.529 174.600 -0.007 0.000 1.026 131 S CA 0.838 59.036 58.200 -0.003 0.000 0.981 131 S CB -0.487 62.715 63.200 0.003 0.000 0.818 131 S HN 0.574 nan 8.310 nan 0.000 0.472 132 A N 1.491 124.300 122.820 -0.017 0.000 1.902 132 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 132 A C 2.076 179.649 177.584 -0.018 0.000 1.181 132 A CA 1.079 53.102 52.037 -0.023 0.000 0.623 132 A CB -0.646 18.327 19.000 -0.045 0.000 0.818 132 A HN 0.465 nan 8.150 nan 0.000 0.443 133 I N -0.004 120.555 120.570 -0.018 0.000 2.202 133 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 133 I C 1.693 177.808 176.117 -0.004 0.000 1.091 133 I CA 1.505 62.798 61.300 -0.012 0.000 1.368 133 I CB -0.369 37.624 38.000 -0.012 0.000 1.058 133 I HN 0.257 nan 8.210 nan 0.000 0.410 134 D N 0.495 120.893 120.400 -0.003 0.000 2.218 134 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 134 D C 1.925 178.226 176.300 0.003 0.000 0.976 134 D CA 0.939 54.940 54.000 0.001 0.000 0.853 134 D CB -0.198 40.603 40.800 0.002 0.000 0.939 134 D HN 0.212 nan 8.370 nan 0.000 0.481 135 R N 0.394 120.895 120.500 0.002 0.000 2.359 135 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 135 R C 0.037 176.342 176.300 0.009 0.000 0.913 135 R CA -0.204 55.900 56.100 0.006 0.000 1.075 135 R CB -0.357 29.945 30.300 0.005 0.000 1.087 135 R HN 0.033 nan 8.270 nan 0.000 0.515 136 N N 0.141 118.846 118.700 0.008 0.000 2.740 136 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 136 N C -1.356 174.163 175.510 0.015 0.000 1.062 136 N CA 0.345 53.403 53.050 0.013 0.000 0.704 136 N CB -0.922 37.576 38.487 0.019 0.000 0.968 136 N HN -0.092 nan 8.380 nan 0.000 0.547 137 V N 0.927 120.842 119.914 0.002 0.000 2.407 137 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 137 V C 0.940 177.022 176.094 -0.020 0.000 1.037 137 V CA -0.434 61.862 62.300 -0.007 0.000 0.900 137 V CB 1.636 33.446 31.823 -0.021 0.000 0.983 137 V HN 0.276 nan 8.190 nan 0.000 0.459 138 T N 4.984 119.526 114.554 -0.020 0.000 2.851 138 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 138 T C -0.141 174.513 174.700 -0.076 0.000 0.977 138 T CA -0.063 62.019 62.100 -0.031 0.000 1.126 138 T CB 0.926 69.790 68.868 -0.008 0.000 0.916 138 T HN 0.409 nan 8.240 nan 0.000 0.529 139 V N 2.621 122.487 119.914 -0.079 0.000 2.444 139 V HA 0.810 4.930 4.120 -0.000 0.000 0.294 139 V C 0.019 176.058 176.094 -0.092 0.000 1.022 139 V CA -0.832 61.403 62.300 -0.108 0.000 0.850 139 V CB 1.255 32.995 31.823 -0.138 0.000 0.992 139 V HN 1.089 nan 8.190 nan 0.000 0.426 140 A N 4.556 127.321 122.820 -0.092 0.000 2.498 140 A HA 1.000 5.320 4.320 -0.000 0.000 0.298 140 A C -0.735 176.801 177.584 -0.079 0.000 1.075 140 A CA -0.626 51.377 52.037 -0.056 0.000 0.714 140 A CB 2.035 21.015 19.000 -0.033 0.000 1.299 140 A HN 0.946 nan 8.150 nan 0.000 0.407 141 E N -0.390 119.776 120.200 -0.056 0.000 2.449 141 E HA 0.581 4.931 4.350 -0.000 0.000 0.278 141 E C -1.519 175.001 176.600 -0.134 0.000 0.992 141 E CA -1.029 55.321 56.400 -0.082 0.000 0.807 141 E CB 1.648 31.328 29.700 -0.034 0.000 1.350 141 E HN 0.270 nan 8.360 nan 0.000 0.462 142 V N 1.875 121.704 119.914 -0.141 0.000 2.096 142 V HA 0.126 4.245 4.120 -0.000 0.000 0.259 142 V C 0.006 176.136 176.094 0.059 0.000 1.420 142 V CA -0.390 61.796 62.300 -0.190 0.000 1.336 142 V CB -0.472 31.283 31.823 -0.114 0.000 1.394 142 V HN 0.675 nan 8.190 nan 0.000 0.494 143 T N 3.042 117.718 114.554 0.203 0.000 2.867 143 T HA -0.030 4.320 4.350 -0.000 0.000 0.290 143 T C 0.674 175.488 174.700 0.190 0.000 1.025 143 T CA 0.924 63.150 62.100 0.210 0.000 1.146 143 T CB -0.171 68.860 68.868 0.271 0.000 1.024 143 T HN 0.738 nan 8.240 nan 0.000 0.519 144 Y N -0.346 119.893 120.300 -0.103 0.000 4.894 144 Y HA -0.365 4.185 4.550 0.000 0.000 0.270 144 Y C 2.117 177.784 175.900 -0.389 0.000 0.930 144 Y CA 0.737 58.609 58.100 -0.380 0.000 1.814 144 Y CB -2.197 35.758 38.460 -0.842 0.000 1.235 144 Y HN 0.957 nan 8.280 nan 0.000 0.480 145 C N 0.943 120.311 119.300 0.114 0.000 2.403 145 C HA -0.123 4.337 4.460 -0.000 0.000 0.279 145 C C 1.750 176.915 174.990 0.293 0.000 1.269 145 C CA 1.756 60.937 59.018 0.271 0.000 1.774 145 C CB -0.977 26.952 27.740 0.315 0.000 1.993 145 C HN 0.792 nan 8.230 nan 0.000 0.496 146 N N -0.437 118.410 118.700 0.244 0.000 2.232 146 N HA 0.142 4.882 4.740 -0.000 0.000 0.240 146 N C 0.719 176.348 175.510 0.198 0.000 1.307 146 N CA 0.435 53.627 53.050 0.236 0.000 0.859 146 N CB -0.768 37.878 38.487 0.265 0.000 1.260 146 N HN 0.370 nan 8.380 nan 0.000 0.501 147 S N 0.768 116.581 115.700 0.189 0.000 2.368 147 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 147 S C 1.597 176.304 174.600 0.178 0.000 1.030 147 S CA 0.763 59.048 58.200 0.142 0.000 0.999 147 S CB -0.088 63.133 63.200 0.035 0.000 0.844 147 S HN 0.273 nan 8.310 nan 0.000 0.459 148 I N 1.882 122.590 120.570 0.231 0.000 2.353 148 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 148 I C 2.306 178.517 176.117 0.157 0.000 1.119 148 I CA 0.940 62.355 61.300 0.192 0.000 1.417 148 I CB -1.771 36.346 38.000 0.195 0.000 1.078 148 I HN 0.190 nan 8.210 nan 0.000 0.421 149 S N 1.097 116.892 115.700 0.159 0.000 2.359 149 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 149 S C 2.269 176.955 174.600 0.143 0.000 1.035 149 S CA 1.280 59.563 58.200 0.138 0.000 1.018 149 S CB -0.582 62.695 63.200 0.129 0.000 0.876 149 S HN 0.270 nan 8.310 nan 0.000 0.448 150 V N 2.229 122.227 119.914 0.140 0.000 2.343 150 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 150 V C 2.721 178.902 176.094 0.145 0.000 1.051 150 V CA 1.566 63.948 62.300 0.137 0.000 1.036 150 V CB -1.365 30.534 31.823 0.128 0.000 0.654 150 V HN 0.552 nan 8.190 nan 0.000 0.451 151 A N -0.243 122.652 122.820 0.125 0.000 1.940 151 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 151 A C 2.186 179.829 177.584 0.099 0.000 1.176 151 A CA 2.080 54.179 52.037 0.104 0.000 0.631 151 A CB -0.471 18.591 19.000 0.102 0.000 0.814 151 A HN 0.647 nan 8.150 nan 0.000 0.446 152 E N -1.620 118.651 120.200 0.117 0.000 2.072 152 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 152 E C 1.981 178.641 176.600 0.100 0.000 0.985 152 E CA 1.339 57.800 56.400 0.101 0.000 0.801 152 E CB -0.270 29.497 29.700 0.111 0.000 0.750 152 E HN 0.833 nan 8.360 nan 0.000 0.452 153 H N 0.128 119.222 119.070 0.039 0.000 2.387 153 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 153 H C 1.999 177.328 175.328 0.002 0.000 1.090 153 H CA 1.304 57.370 56.048 0.030 0.000 1.332 153 H CB 0.069 29.863 29.762 0.052 0.000 1.386 153 H HN -0.067 nan 8.280 nan 0.000 0.516 154 V N -0.640 119.342 119.914 0.113 0.000 2.261 154 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 154 V C 2.394 178.456 176.094 -0.053 0.000 1.047 154 V CA 1.652 63.965 62.300 0.022 0.000 1.015 154 V CB -0.532 31.308 31.823 0.027 0.000 0.642 154 V HN 0.295 nan 8.190 nan 0.000 0.446 155 V N -0.437 119.443 119.914 -0.057 0.000 2.332 155 V HA -0.382 3.737 4.120 -0.000 0.000 0.248 155 V C 2.334 178.336 176.094 -0.153 0.000 1.055 155 V CA 2.593 64.811 62.300 -0.137 0.000 1.038 155 V CB -0.664 31.086 31.823 -0.122 0.000 0.651 155 V HN 0.557 nan 8.190 nan 0.000 0.450 156 M N -0.899 118.637 119.600 -0.107 0.000 2.082 156 M HA -0.275 4.205 4.480 -0.000 0.000 0.258 156 M C 2.233 178.461 176.300 -0.120 0.000 1.069 156 M CA 2.213 57.446 55.300 -0.112 0.000 1.102 156 M CB -0.143 32.370 32.600 -0.145 0.000 1.336 156 M HN 0.269 nan 8.290 nan 0.000 0.404 157 M N -0.265 119.252 119.600 -0.140 0.000 2.132 157 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 157 M C 2.025 178.245 176.300 -0.133 0.000 1.065 157 M CA 1.442 56.668 55.300 -0.124 0.000 1.122 157 M CB -0.393 32.134 32.600 -0.122 0.000 1.365 157 M HN 0.341 nan 8.290 nan 0.000 0.411 158 I N 0.345 120.820 120.570 -0.158 0.000 2.127 158 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 158 I C 2.276 178.251 176.117 -0.236 0.000 1.075 158 I CA 1.492 62.671 61.300 -0.202 0.000 1.334 158 I CB -0.430 37.444 38.000 -0.210 0.000 1.040 158 I HN 0.276 nan 8.210 nan 0.000 0.405 159 L N -0.043 121.048 121.223 -0.219 0.000 2.046 159 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 159 L C 2.719 179.514 176.870 -0.126 0.000 1.077 159 L CA 1.343 56.069 54.840 -0.191 0.000 0.747 159 L CB -0.555 41.398 42.059 -0.176 0.000 0.896 159 L HN 0.209 nan 8.230 nan 0.000 0.432 160 S N 0.087 115.750 115.700 -0.062 0.000 2.370 160 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 160 S C 1.957 176.581 174.600 0.040 0.000 1.033 160 S CA 1.303 59.537 58.200 0.057 0.000 1.011 160 S CB -0.362 62.914 63.200 0.127 0.000 0.852 160 S HN 0.289 nan 8.310 nan 0.000 0.457 161 L N 0.859 122.053 121.223 -0.049 0.000 2.027 161 L HA -0.074 4.265 4.340 -0.000 0.000 0.206 161 L C 2.415 179.209 176.870 -0.125 0.000 1.074 161 L CA 0.988 55.807 54.840 -0.034 0.000 0.745 161 L CB -0.702 41.312 42.059 -0.076 0.000 0.898 161 L HN 0.209 nan 8.230 nan 0.000 0.433 162 V N -0.065 119.607 119.914 -0.402 0.000 2.358 162 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 162 V C 2.282 178.328 176.094 -0.079 0.000 1.047 162 V CA 1.705 63.747 62.300 -0.430 0.000 1.035 162 V CB -0.590 30.957 31.823 -0.460 0.000 0.658 162 V HN 0.436 nan 8.190 nan 0.000 0.452 163 R N 0.001 120.466 120.500 -0.058 0.000 2.310 163 R HA 0.127 4.467 4.340 -0.000 0.000 0.202 163 R C 0.744 177.076 176.300 0.053 0.000 0.933 163 R CA 0.333 56.424 56.100 -0.014 0.000 1.054 163 R CB -0.269 29.997 30.300 -0.057 0.000 0.985 163 R HN 0.505 nan 8.270 nan 0.000 0.489 164 N N -0.240 118.535 118.700 0.125 0.000 2.756 164 N HA -0.255 4.484 4.740 -0.000 0.000 0.248 164 N C 0.202 175.857 175.510 0.241 0.000 1.062 164 N CA 0.230 53.405 53.050 0.210 0.000 0.696 164 N CB -1.252 37.373 38.487 0.230 0.000 0.946 164 N HN 0.305 nan 8.380 nan 0.000 0.548 165 Y N 0.378 120.717 120.300 0.064 0.000 2.145 165 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 165 Y C 1.818 177.777 175.900 0.098 0.000 1.145 165 Y CA 2.011 60.146 58.100 0.059 0.000 1.148 165 Y CB -0.470 37.998 38.460 0.014 0.000 0.981 165 Y HN 0.399 nan 8.280 nan 0.000 0.507 166 L N -0.026 121.265 121.223 0.113 0.000 1.989 166 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 166 L C -0.157 176.749 176.870 0.060 0.000 1.071 166 L CA 1.802 56.634 54.840 -0.012 0.000 0.749 166 L CB -2.227 39.822 42.059 -0.017 0.000 0.890 166 L HN 0.149 nan 8.230 nan 0.000 0.431 167 P HA -0.084 nan 4.420 nan 0.000 0.217 167 P C 1.743 179.159 177.300 0.194 0.000 1.150 167 P CA 1.248 64.399 63.100 0.086 0.000 0.832 167 P CB 0.070 31.854 31.700 0.140 0.000 0.787 168 S N -1.744 114.119 115.700 0.273 0.000 2.402 168 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 168 S C 1.915 176.667 174.600 0.253 0.000 1.021 168 S CA 0.831 59.219 58.200 0.313 0.000 0.974 168 S CB -1.186 62.152 63.200 0.230 0.000 0.800 168 S HN 0.373 nan 8.310 nan 0.000 0.484 169 H N 1.264 120.398 119.070 0.106 0.000 2.389 169 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 169 H C 1.735 177.077 175.328 0.024 0.000 1.081 169 H CA 1.227 57.297 56.048 0.035 0.000 1.345 169 H CB 0.135 29.808 29.762 -0.148 0.000 1.393 169 H HN 0.267 nan 8.280 nan 0.000 0.520 170 E N 0.422 120.526 120.200 -0.159 0.000 2.077 170 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 170 E C 2.117 178.598 176.600 -0.199 0.000 0.989 170 E CA 0.799 57.049 56.400 -0.249 0.000 0.800 170 E CB -0.636 28.903 29.700 -0.268 0.000 0.746 170 E HN 0.616 nan 8.360 nan 0.000 0.452 171 W N 1.214 122.457 121.300 -0.094 0.000 2.363 171 W HA -0.121 4.539 4.660 -0.000 0.000 0.296 171 W C 2.561 179.046 176.519 -0.058 0.000 1.212 171 W CA 1.166 58.476 57.345 -0.059 0.000 1.260 171 W CB -0.270 29.164 29.460 -0.043 0.000 1.131 171 W HN 0.087 nan 8.180 nan 0.000 0.530 172 A N 0.355 123.258 122.820 0.138 0.000 1.873 172 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 172 A C 1.950 179.545 177.584 0.018 0.000 1.186 172 A CA 1.749 53.838 52.037 0.086 0.000 0.616 172 A CB -0.875 18.158 19.000 0.055 0.000 0.823 172 A HN 0.313 nan 8.150 nan 0.000 0.442 173 R N 0.043 120.457 120.500 -0.143 0.000 2.096 173 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 173 R C 1.444 177.711 176.300 -0.056 0.000 1.127 173 R CA 1.740 57.752 56.100 -0.147 0.000 0.968 173 R CB -0.196 29.925 30.300 -0.299 0.000 0.861 173 R HN 0.419 nan 8.270 nan 0.000 0.440 174 K N -0.940 119.435 120.400 -0.042 0.000 2.505 174 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 174 K C 0.537 177.176 176.600 0.066 0.000 1.025 174 K CA 0.541 56.822 56.287 -0.010 0.000 1.086 174 K CB 0.672 33.130 32.500 -0.070 0.000 0.840 174 K HN 0.535 nan 8.250 nan 0.000 0.514 175 G N 0.626 109.488 108.800 0.103 0.000 2.175 175 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 175 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 175 G C 0.395 175.413 174.900 0.198 0.000 0.982 175 G CA -0.175 45.002 45.100 0.128 0.000 0.641 175 G HN 0.509 nan 8.290 nan 0.000 0.527 176 G N -2.151 106.823 108.800 0.290 0.000 2.531 176 G HA2 0.551 4.511 3.960 -0.000 0.000 0.281 176 G HA3 0.551 4.511 3.960 -0.000 0.000 0.281 176 G C 0.488 175.601 174.900 0.355 0.000 1.382 176 G CA 0.231 45.534 45.100 0.338 0.000 1.045 176 G HN 0.472 nan 8.290 nan 0.000 0.533 177 W N -1.245 120.033 121.300 -0.037 0.000 5.056 177 W HA 0.027 4.687 4.660 -0.000 0.000 0.174 177 W C -0.104 176.268 176.519 -0.246 0.000 2.712 177 W CA 0.287 57.581 57.345 -0.085 0.000 2.038 177 W CB 0.051 29.474 29.460 -0.062 0.000 1.247 177 W HN 0.559 nan 8.180 nan 0.000 0.926 178 N N 2.008 120.604 118.700 -0.175 0.000 2.686 178 N HA -0.250 4.490 4.740 -0.000 0.000 0.261 178 N C 0.608 175.796 175.510 -0.536 0.000 1.001 178 N CA 0.961 53.714 53.050 -0.496 0.000 0.764 178 N CB -1.008 36.741 38.487 -1.230 0.000 0.898 178 N HN 0.067 nan 8.380 nan 0.000 0.544 179 I N -0.560 119.788 120.570 -0.370 0.000 2.151 179 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 179 I C 2.519 178.493 176.117 -0.238 0.000 1.080 179 I CA 2.006 63.108 61.300 -0.330 0.000 1.339 179 I CB -1.599 36.268 38.000 -0.221 0.000 1.039 179 I HN 0.545 nan 8.210 nan 0.000 0.409 180 A N 0.650 123.361 122.820 -0.182 0.000 1.940 180 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 180 A C 1.986 179.495 177.584 -0.125 0.000 1.176 180 A CA 1.905 53.867 52.037 -0.125 0.000 0.631 180 A CB -0.666 18.286 19.000 -0.080 0.000 0.814 180 A HN 0.470 nan 8.150 nan 0.000 0.446 181 D N -0.562 119.715 120.400 -0.205 0.000 2.178 181 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 181 D C 1.930 178.202 176.300 -0.047 0.000 0.974 181 D CA 1.419 55.335 54.000 -0.139 0.000 0.841 181 D CB -0.235 40.345 40.800 -0.366 0.000 0.953 181 D HN 0.491 nan 8.370 nan 0.000 0.478 182 C N 0.451 119.660 119.300 -0.152 0.000 2.505 182 C HA -0.036 4.424 4.460 -0.000 0.000 0.279 182 C C 2.731 177.726 174.990 0.008 0.000 1.316 182 C CA 0.349 59.355 59.018 -0.020 0.000 1.720 182 C CB -0.567 27.105 27.740 -0.114 0.000 2.050 182 C HN 0.298 nan 8.230 nan 0.000 0.493 183 V N 0.571 120.449 119.914 -0.059 0.000 3.647 183 V HA 0.105 4.225 4.120 -0.000 0.000 0.279 183 V C 1.918 177.957 176.094 -0.091 0.000 1.314 183 V CA 1.557 63.809 62.300 -0.080 0.000 1.125 183 V CB -0.922 30.835 31.823 -0.110 0.000 0.907 183 V HN 0.525 nan 8.190 nan 0.000 0.434 184 S N -0.058 115.625 115.700 -0.029 0.000 2.555 184 S HA -0.103 4.366 4.470 -0.000 0.000 0.230 184 S C 1.370 175.980 174.600 0.016 0.000 0.978 184 S CA 1.369 59.560 58.200 -0.015 0.000 0.934 184 S CB -0.774 62.441 63.200 0.026 0.000 0.766 184 S HN 0.843 nan 8.310 nan 0.000 0.533 185 H N 0.583 119.602 119.070 -0.085 0.000 2.492 185 H HA 0.683 5.239 4.556 -0.000 0.000 0.264 185 H C -0.164 175.081 175.328 -0.138 0.000 1.150 185 H CA 0.146 56.144 56.048 -0.084 0.000 0.962 185 H CB 0.277 30.034 29.762 -0.008 0.000 1.766 185 H HN 0.466 nan 8.280 nan 0.000 0.589 186 A N 0.781 123.409 122.820 -0.319 0.000 2.356 186 A HA 0.609 4.929 4.320 -0.000 0.000 0.310 186 A C -1.670 175.560 177.584 -0.590 0.000 1.075 186 A CA -0.458 51.404 52.037 -0.291 0.000 0.746 186 A CB 0.780 19.707 19.000 -0.121 0.000 1.221 186 A HN 0.338 nan 8.150 nan 0.000 0.443 187 Y N 0.185 120.470 120.300 -0.025 0.000 2.665 187 Y HA 0.527 5.076 4.550 -0.000 0.000 0.336 187 Y C -0.275 175.604 175.900 -0.036 0.000 1.085 187 Y CA -0.840 57.246 58.100 -0.024 0.000 1.096 187 Y CB 1.514 39.967 38.460 -0.011 0.000 1.301 187 Y HN 0.601 nan 8.280 nan 0.000 0.493 188 D N 0.488 120.978 120.400 0.150 0.000 2.229 188 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 188 D C 0.550 176.888 176.300 0.063 0.000 1.027 188 D CA -0.380 53.663 54.000 0.072 0.000 0.923 188 D CB 1.953 42.790 40.800 0.062 0.000 1.174 188 D HN 0.424 nan 8.370 nan 0.000 0.443 189 L N 1.094 122.331 121.223 0.023 0.000 2.179 189 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 189 L C 0.793 177.675 176.870 0.019 0.000 1.096 189 L CA 1.100 55.933 54.840 -0.011 0.000 0.779 189 L CB -0.354 41.663 42.059 -0.070 0.000 0.922 189 L HN 0.484 nan 8.230 nan 0.000 0.443 190 E N 0.397 120.626 120.200 0.049 0.000 2.966 190 E HA 0.001 4.350 4.350 -0.000 0.000 0.254 190 E C 1.022 177.624 176.600 0.002 0.000 0.923 190 E CA 0.636 57.055 56.400 0.033 0.000 0.960 190 E CB 0.084 29.805 29.700 0.035 0.000 0.901 190 E HN 0.508 nan 8.360 nan 0.000 0.525 191 A N 3.556 126.335 122.820 -0.068 0.000 3.172 191 A HA -0.256 4.064 4.320 -0.000 0.000 0.263 191 A C 0.513 178.091 177.584 -0.010 0.000 1.215 191 A CA 1.406 53.377 52.037 -0.111 0.000 1.065 191 A CB -1.934 17.069 19.000 0.005 0.000 1.148 191 A HN 0.677 nan 8.150 nan 0.000 0.904 192 M N 0.435 120.037 119.600 0.004 0.000 2.198 192 M HA 0.241 4.721 4.480 -0.000 0.000 0.315 192 M C 0.608 176.961 176.300 0.089 0.000 1.134 192 M CA 0.160 55.517 55.300 0.095 0.000 1.171 192 M CB 0.258 32.895 32.600 0.063 0.000 1.413 192 M HN 0.409 nan 8.290 nan 0.000 0.467 193 H N 1.016 120.201 119.070 0.191 0.000 2.552 193 H HA 0.389 4.945 4.556 -0.000 0.000 0.311 193 H C -1.137 174.285 175.328 0.157 0.000 1.071 193 H CA -0.370 55.831 56.048 0.255 0.000 1.307 193 H CB 0.922 30.781 29.762 0.162 0.000 1.416 193 H HN 0.282 nan 8.280 nan 0.000 0.464 194 V N 3.112 123.188 119.914 0.270 0.000 2.448 194 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 194 V C 0.530 176.767 176.094 0.239 0.000 1.025 194 V CA -0.797 61.610 62.300 0.178 0.000 0.859 194 V CB 1.849 33.724 31.823 0.088 0.000 0.988 194 V HN 0.908 nan 8.190 nan 0.000 0.431 195 G N 1.405 110.308 108.800 0.172 0.000 2.495 195 G HA2 0.598 4.558 3.960 -0.000 0.000 0.318 195 G HA3 0.598 4.558 3.960 -0.000 0.000 0.318 195 G C -0.817 174.175 174.900 0.154 0.000 1.257 195 G CA -0.534 44.682 45.100 0.193 0.000 0.962 195 G HN 0.607 nan 8.290 nan 0.000 0.483 196 T N 0.316 114.979 114.554 0.182 0.000 2.797 196 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 196 T C -0.351 174.444 174.700 0.159 0.000 0.991 196 T CA -0.383 61.812 62.100 0.159 0.000 0.979 196 T CB 1.198 70.159 68.868 0.156 0.000 0.943 196 T HN 0.320 nan 8.240 nan 0.000 0.444 197 V N 5.013 125.005 119.914 0.130 0.000 2.339 197 V HA 0.684 4.804 4.120 -0.000 0.000 0.261 197 V C 0.497 176.657 176.094 0.110 0.000 1.058 197 V CA 0.327 62.690 62.300 0.104 0.000 0.897 197 V CB -0.759 31.126 31.823 0.104 0.000 1.052 197 V HN 1.419 nan 8.190 nan 0.000 0.480 198 A N 4.650 127.558 122.820 0.147 0.000 2.435 198 A HA 0.414 4.733 4.320 -0.000 0.000 0.686 198 A C -0.021 177.686 177.584 0.205 0.000 0.138 198 A CA -0.090 52.050 52.037 0.173 0.000 0.024 198 A CB -1.099 17.970 19.000 0.115 0.000 3.974 198 A HN 2.191 nan 8.150 nan 0.000 0.548 199 A N 1.906 124.869 122.820 0.240 0.000 3.214 199 A HA 0.716 5.036 4.320 -0.000 0.000 0.304 199 A C 0.963 178.621 177.584 0.123 0.000 0.969 199 A CA 1.059 53.190 52.037 0.156 0.000 0.986 199 A CB -0.603 18.440 19.000 0.071 0.000 1.073 199 A HN 2.533 nan 8.150 nan 0.000 0.487 200 G N -0.125 108.741 108.800 0.109 0.000 2.666 200 G HA2 0.312 4.272 3.960 -0.000 0.000 0.207 200 G HA3 0.312 4.272 3.960 -0.000 0.000 0.207 200 G C 0.898 175.798 174.900 0.000 0.000 1.481 200 G CA -0.423 44.725 45.100 0.079 0.000 1.071 200 G HN 0.475 nan 8.290 nan 0.000 0.572 201 R N -1.061 119.376 120.500 -0.105 0.000 2.083 201 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 201 R C 2.564 178.818 176.300 -0.078 0.000 1.137 201 R CA 1.465 57.422 56.100 -0.239 0.000 0.951 201 R CB -0.421 29.479 30.300 -0.666 0.000 0.851 201 R HN 0.460 nan 8.270 nan 0.000 0.434 202 I N -0.409 120.138 120.570 -0.038 0.000 2.193 202 I HA -0.133 4.037 4.170 -0.000 0.000 0.240 202 I C 2.597 178.744 176.117 0.050 0.000 1.084 202 I CA 1.398 62.717 61.300 0.032 0.000 1.365 202 I CB -0.727 37.302 38.000 0.048 0.000 1.064 202 I HN 0.308 nan 8.210 nan 0.000 0.410 203 G N 1.105 109.936 108.800 0.052 0.000 2.440 203 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 203 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 203 G C 1.639 176.570 174.900 0.051 0.000 1.154 203 G CA 0.595 45.734 45.100 0.065 0.000 0.767 203 G HN 0.204 nan 8.290 nan 0.000 0.552 204 L N 1.201 122.448 121.223 0.039 0.000 2.141 204 L HA 0.259 4.599 4.340 -0.000 0.000 0.209 204 L C 3.049 179.949 176.870 0.050 0.000 1.094 204 L CA 1.718 56.574 54.840 0.026 0.000 0.763 204 L CB -0.647 41.426 42.059 0.025 0.000 0.908 204 L HN 0.243 nan 8.230 nan 0.000 0.437 205 A N -1.490 121.374 122.820 0.072 0.000 1.969 205 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 205 A C 2.264 179.894 177.584 0.076 0.000 1.169 205 A CA 1.735 53.827 52.037 0.091 0.000 0.635 205 A CB -0.840 18.234 19.000 0.123 0.000 0.810 205 A HN 0.260 nan 8.150 nan 0.000 0.445 206 V N 0.107 120.060 119.914 0.064 0.000 2.270 206 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 206 V C 2.565 178.687 176.094 0.047 0.000 1.043 206 V CA 1.952 64.283 62.300 0.051 0.000 1.014 206 V CB -0.774 31.076 31.823 0.045 0.000 0.645 206 V HN 0.582 nan 8.190 nan 0.000 0.447 207 L N -0.501 120.748 121.223 0.045 0.000 2.042 207 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 207 L C 2.790 179.688 176.870 0.045 0.000 1.076 207 L CA 1.749 56.612 54.840 0.039 0.000 0.749 207 L CB -0.652 41.414 42.059 0.013 0.000 0.893 207 L HN 0.251 nan 8.230 nan 0.000 0.432 208 R N -0.145 120.384 120.500 0.048 0.000 2.092 208 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 208 R C 2.405 178.752 176.300 0.079 0.000 1.119 208 R CA 1.158 57.291 56.100 0.055 0.000 0.970 208 R CB -0.269 30.064 30.300 0.055 0.000 0.864 208 R HN 0.348 nan 8.270 nan 0.000 0.440 209 R N 0.377 120.933 120.500 0.093 0.000 2.148 209 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 209 R C 2.116 178.551 176.300 0.226 0.000 1.088 209 R CA 0.799 56.984 56.100 0.141 0.000 0.985 209 R CB -0.069 30.303 30.300 0.119 0.000 0.880 209 R HN 0.185 nan 8.270 nan 0.000 0.451 210 L N -0.239 121.071 121.223 0.145 0.000 2.341 210 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 210 L C 2.442 179.452 176.870 0.233 0.000 1.115 210 L CA 0.354 55.293 54.840 0.164 0.000 0.820 210 L CB -0.384 41.689 42.059 0.022 0.000 0.944 210 L HN 0.217 nan 8.230 nan 0.000 0.452 211 A N 1.523 124.426 122.820 0.138 0.000 1.903 211 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 211 A C -0.171 177.451 177.584 0.063 0.000 1.191 211 A CA 1.950 54.033 52.037 0.077 0.000 0.638 211 A CB -1.888 17.138 19.000 0.043 0.000 0.823 211 A HN 0.314 nan 8.150 nan 0.000 0.451 212 P HA -0.005 nan 4.420 nan 0.000 0.237 212 P C 0.533 177.734 177.300 -0.165 0.000 1.178 212 P CA 0.504 63.558 63.100 -0.077 0.000 0.766 212 P CB -0.240 31.377 31.700 -0.138 0.000 0.876 213 F N 0.449 120.369 119.950 -0.050 0.000 2.780 213 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 213 F C 0.579 176.330 175.800 -0.083 0.000 1.146 213 F CA 0.493 58.457 58.000 -0.059 0.000 1.428 213 F CB -0.592 38.374 39.000 -0.056 0.000 1.115 213 F HN -0.122 nan 8.300 nan 0.000 0.583 214 D N 0.253 120.674 120.400 0.034 0.000 2.775 214 D HA -0.131 4.509 4.640 -0.000 0.000 0.235 214 D C -0.142 176.055 176.300 -0.172 0.000 1.120 214 D CA 0.797 54.757 54.000 -0.068 0.000 0.708 214 D CB -1.615 39.145 40.800 -0.067 0.000 1.084 214 D HN 0.197 nan 8.370 nan 0.000 0.434 215 V N -2.319 117.508 119.914 -0.145 0.000 3.234 215 V HA 0.557 4.677 4.120 -0.000 0.000 0.317 215 V C 0.721 176.558 176.094 -0.427 0.000 1.081 215 V CA -0.502 61.638 62.300 -0.267 0.000 1.037 215 V CB 1.809 33.579 31.823 -0.089 0.000 1.148 215 V HN 0.138 nan 8.190 nan 0.000 0.453 216 H N 1.861 120.840 119.070 -0.153 0.000 2.594 216 H HA 0.551 5.106 4.556 -0.000 0.000 0.304 216 H C -0.621 174.687 175.328 -0.033 0.000 1.068 216 H CA -0.315 55.614 56.048 -0.198 0.000 1.308 216 H CB 1.323 30.740 29.762 -0.575 0.000 1.409 216 H HN 0.515 nan 8.280 nan 0.000 0.460 217 L N 4.701 125.948 121.223 0.040 0.000 2.307 217 L HA 0.318 4.657 4.340 -0.000 0.000 0.282 217 L C 0.457 177.307 176.870 -0.032 0.000 1.051 217 L CA -0.417 54.471 54.840 0.080 0.000 0.804 217 L CB 0.847 42.945 42.059 0.064 0.000 1.197 217 L HN 0.543 nan 8.230 nan 0.000 0.431 218 H N 2.628 121.851 119.070 0.255 0.000 2.747 218 H HA 0.568 5.123 4.556 -0.000 0.000 0.371 218 H C -1.403 174.150 175.328 0.375 0.000 1.161 218 H CA -0.537 55.711 56.048 0.332 0.000 1.167 218 H CB 2.737 32.668 29.762 0.281 0.000 1.732 218 H HN 0.566 nan 8.280 nan 0.000 0.544 219 Y N -1.135 119.344 120.300 0.298 0.000 2.656 219 Y HA 0.527 5.076 4.550 -0.000 0.000 0.334 219 Y C -1.440 174.515 175.900 0.091 0.000 1.179 219 Y CA -0.857 57.356 58.100 0.187 0.000 1.050 219 Y CB 1.706 40.284 38.460 0.195 0.000 1.308 219 Y HN 0.620 nan 8.280 nan 0.000 0.456 220 T N 1.868 116.314 114.554 -0.179 0.000 2.900 220 T HA 0.559 4.909 4.350 -0.000 0.000 0.303 220 T C -2.342 172.339 174.700 -0.032 0.000 1.142 220 T CA -0.269 61.545 62.100 -0.477 0.000 1.007 220 T CB 1.728 70.299 68.868 -0.494 0.000 1.156 220 T HN 0.961 nan 8.240 nan 0.000 0.490 221 D N 0.499 120.943 120.400 0.074 0.000 2.653 221 D HA 0.251 4.891 4.640 -0.000 0.000 0.258 221 D C 0.620 177.023 176.300 0.171 0.000 1.252 221 D CA -0.554 53.577 54.000 0.218 0.000 0.777 221 D CB 1.866 42.905 40.800 0.400 0.000 1.339 221 D HN 0.576 nan 8.370 nan 0.000 0.422 222 R N 0.500 121.007 120.500 0.012 0.000 2.075 222 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 222 R C 0.076 176.238 176.300 -0.229 0.000 1.126 222 R CA 1.097 57.087 56.100 -0.184 0.000 0.963 222 R CB 0.019 30.065 30.300 -0.423 0.000 0.858 222 R HN 0.352 nan 8.270 nan 0.000 0.435 223 H N 1.016 120.155 119.070 0.115 0.000 2.623 223 H HA 0.189 4.745 4.556 -0.000 0.000 0.299 223 H C -0.663 174.751 175.328 0.143 0.000 1.052 223 H CA -0.623 55.478 56.048 0.088 0.000 1.231 223 H CB 0.877 30.662 29.762 0.038 0.000 1.389 223 H HN 0.136 nan 8.280 nan 0.000 0.469 224 R N 3.348 123.902 120.500 0.090 0.000 2.537 224 R HA 0.165 4.505 4.340 -0.000 0.000 0.280 224 R C -0.148 176.174 176.300 0.037 0.000 1.058 224 R CA -0.439 55.585 56.100 -0.127 0.000 1.057 224 R CB 0.498 30.334 30.300 -0.773 0.000 0.973 224 R HN 0.482 nan 8.270 nan 0.000 0.438 225 L N 5.902 127.221 121.223 0.161 0.000 2.464 225 L HA 0.282 4.621 4.340 -0.000 0.000 0.264 225 L C -1.765 175.108 176.870 0.005 0.000 1.199 225 L CA -2.056 52.830 54.840 0.077 0.000 0.818 225 L CB 0.623 42.694 42.059 0.020 0.000 1.102 225 L HN 0.573 nan 8.230 nan 0.000 0.473 226 P HA 0.003 nan 4.420 nan 0.000 0.266 226 P C 0.134 177.423 177.300 -0.018 0.000 1.195 226 P CA 0.013 63.101 63.100 -0.020 0.000 0.768 226 P CB 0.612 32.306 31.700 -0.010 0.000 0.838 227 E N 1.471 121.653 120.200 -0.029 0.000 2.130 227 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 227 E C 1.798 178.395 176.600 -0.006 0.000 0.998 227 E CA 2.008 58.396 56.400 -0.020 0.000 0.806 227 E CB -0.152 29.530 29.700 -0.031 0.000 0.738 227 E HN 0.543 nan 8.360 nan 0.000 0.459 228 S N -0.791 114.905 115.700 -0.007 0.000 2.402 228 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 228 S C 2.007 176.606 174.600 -0.002 0.000 1.021 228 S CA 1.067 59.265 58.200 -0.003 0.000 0.974 228 S CB -0.126 63.072 63.200 -0.004 0.000 0.800 228 S HN 0.107 nan 8.310 nan 0.000 0.484 229 V N 1.966 121.876 119.914 -0.006 0.000 2.488 229 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 229 V C 2.664 178.747 176.094 -0.017 0.000 1.046 229 V CA 1.711 64.003 62.300 -0.013 0.000 1.053 229 V CB -0.766 31.042 31.823 -0.024 0.000 0.679 229 V HN 0.518 nan 8.190 nan 0.000 0.458 230 E N 0.125 120.323 120.200 -0.003 0.000 2.110 230 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 230 E C 2.268 178.883 176.600 0.025 0.000 0.988 230 E CA 0.997 57.411 56.400 0.024 0.000 0.804 230 E CB -0.097 29.658 29.700 0.092 0.000 0.745 230 E HN 0.481 nan 8.360 nan 0.000 0.458 231 K N 0.876 121.287 120.400 0.018 0.000 2.057 231 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 231 K C 2.099 178.706 176.600 0.011 0.000 1.050 231 K CA 0.910 57.207 56.287 0.015 0.000 0.935 231 K CB -0.249 32.257 32.500 0.010 0.000 0.715 231 K HN 0.225 nan 8.250 nan 0.000 0.439 232 E N 0.985 121.189 120.200 0.006 0.000 2.077 232 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 232 E C 1.735 178.338 176.600 0.005 0.000 0.989 232 E CA 0.917 57.320 56.400 0.005 0.000 0.800 232 E CB 0.082 29.784 29.700 0.002 0.000 0.746 232 E HN 0.198 nan 8.360 nan 0.000 0.452 233 L N 0.247 121.471 121.223 0.001 0.000 2.592 233 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 233 L C -0.170 176.707 176.870 0.010 0.000 1.127 233 L CA 0.124 54.965 54.840 0.002 0.000 0.884 233 L CB -0.214 41.837 42.059 -0.013 0.000 1.065 233 L HN 0.162 nan 8.230 nan 0.000 0.457 234 N N 0.116 118.826 118.700 0.016 0.000 2.740 234 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 234 N C -0.600 174.928 175.510 0.029 0.000 1.062 234 N CA 0.101 53.166 53.050 0.024 0.000 0.704 234 N CB -1.465 37.037 38.487 0.025 0.000 0.968 234 N HN 0.227 nan 8.380 nan 0.000 0.547 235 L N 0.047 121.300 121.223 0.049 0.000 2.375 235 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 235 L C 0.756 177.702 176.870 0.126 0.000 1.107 235 L CA -0.311 54.585 54.840 0.095 0.000 0.806 235 L CB 1.161 43.305 42.059 0.142 0.000 1.146 235 L HN 0.051 nan 8.230 nan 0.000 0.447 236 T N 1.763 116.362 114.554 0.075 0.000 2.749 236 T HA 0.150 4.500 4.350 -0.000 0.000 0.287 236 T C -0.439 174.336 174.700 0.125 0.000 0.970 236 T CA -0.334 61.781 62.100 0.025 0.000 0.980 236 T CB 0.653 69.427 68.868 -0.156 0.000 0.924 236 T HN 0.449 nan 8.240 nan 0.000 0.456 237 W N 5.650 126.881 121.300 -0.116 0.000 2.218 237 W HA 0.227 4.887 4.660 -0.000 0.000 0.326 237 W C -0.958 175.257 176.519 -0.507 0.000 1.276 237 W CA -0.265 56.895 57.345 -0.308 0.000 1.210 237 W CB 0.449 29.781 29.460 -0.213 0.000 1.143 237 W HN 0.609 nan 8.180 nan 0.000 0.563 238 H N 4.446 122.881 119.070 -1.059 0.000 2.609 238 H HA 0.286 4.841 4.556 -0.000 0.000 0.344 238 H C 0.662 175.018 175.328 -1.620 0.000 1.040 238 H CA 0.038 55.504 56.048 -0.971 0.000 1.216 238 H CB 1.948 31.369 29.762 -0.569 0.000 1.529 238 H HN 0.594 nan 8.280 nan 0.000 0.519 239 A N 3.040 125.247 122.820 -1.022 0.000 2.015 239 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 239 A C 1.172 178.492 177.584 -0.440 0.000 1.163 239 A CA 1.506 53.174 52.037 -0.615 0.000 0.646 239 A CB -0.099 18.834 19.000 -0.111 0.000 0.806 239 A HN 0.686 nan 8.150 nan 0.000 0.448 240 T N -4.316 109.997 114.554 -0.401 0.000 2.906 240 T HA 0.487 4.836 4.350 -0.000 0.000 0.295 240 T C 0.745 175.197 174.700 -0.412 0.000 1.061 240 T CA -0.224 61.682 62.100 -0.323 0.000 1.000 240 T CB 1.657 70.388 68.868 -0.228 0.000 1.103 240 T HN 0.399 nan 8.240 nan 0.000 0.486 241 R N 0.927 121.177 120.500 -0.416 0.000 2.092 241 R HA -0.056 4.283 4.340 -0.000 0.000 0.231 241 R C 1.146 176.802 176.300 -1.074 0.000 1.119 241 R CA 1.504 57.232 56.100 -0.619 0.000 0.970 241 R CB -0.586 29.490 30.300 -0.373 0.000 0.864 241 R HN 0.653 nan 8.270 nan 0.000 0.440 242 E N 1.169 120.947 120.200 -0.703 0.000 2.204 242 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 242 E C 1.292 177.603 176.600 -0.481 0.000 0.989 242 E CA 1.515 57.567 56.400 -0.579 0.000 0.824 242 E CB -0.168 29.393 29.700 -0.231 0.000 0.756 242 E HN 0.509 nan 8.360 nan 0.000 0.477 243 D N -0.623 119.522 120.400 -0.425 0.000 2.277 243 D HA -0.052 4.587 4.640 -0.000 0.000 0.208 243 D C 1.735 177.748 176.300 -0.477 0.000 0.962 243 D CA 0.630 54.444 54.000 -0.311 0.000 0.865 243 D CB 0.121 40.815 40.800 -0.177 0.000 0.939 243 D HN 0.112 nan 8.370 nan 0.000 0.510 244 M N -0.994 118.156 119.600 -0.750 0.000 2.287 244 M HA -0.103 4.377 4.480 -0.000 0.000 0.266 244 M C 1.191 177.085 176.300 -0.677 0.000 1.079 244 M CA 0.789 55.476 55.300 -1.021 0.000 1.146 244 M CB -0.021 32.080 32.600 -0.832 0.000 1.374 244 M HN 0.027 nan 8.290 nan 0.000 0.435 245 Y N 0.463 120.416 120.300 -0.577 0.000 2.069 245 Y HA -0.181 4.369 4.550 -0.000 0.000 0.278 245 Y C -0.536 174.972 175.900 -0.652 0.000 1.175 245 Y CA 1.413 59.060 58.100 -0.755 0.000 1.134 245 Y CB -2.838 34.977 38.460 -1.075 0.000 0.965 245 Y HN 0.301 nan 8.280 nan 0.000 0.498 246 P HA -0.129 nan 4.420 nan 0.000 0.219 246 P C 1.546 178.691 177.300 -0.259 0.000 1.146 246 P CA 1.974 64.924 63.100 -0.249 0.000 0.808 246 P CB -0.161 31.427 31.700 -0.187 0.000 0.779 247 V N -5.642 114.072 119.914 -0.333 0.000 3.647 247 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 247 V C 0.524 176.383 176.094 -0.392 0.000 1.314 247 V CA -0.212 61.865 62.300 -0.372 0.000 1.125 247 V CB -1.309 30.274 31.823 -0.400 0.000 0.907 247 V HN -0.075 nan 8.190 nan 0.000 0.434 248 C N 1.735 120.848 119.300 -0.312 0.000 2.365 248 C HA 0.478 4.938 4.460 -0.000 0.000 0.351 248 C C 1.495 176.462 174.990 -0.037 0.000 1.240 248 C CA -0.295 58.626 59.018 -0.161 0.000 2.062 248 C CB 1.229 28.879 27.740 -0.150 0.000 2.387 248 C HN 0.526 nan 8.230 nan 0.000 0.537 249 D N 0.606 121.046 120.400 0.068 0.000 2.183 249 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 249 D C 0.206 176.613 176.300 0.180 0.000 0.962 249 D CA 1.378 55.439 54.000 0.102 0.000 0.849 249 D CB 0.358 41.240 40.800 0.135 0.000 0.978 249 D HN 0.319 nan 8.370 nan 0.000 0.488 250 V N 1.299 121.308 119.914 0.157 0.000 2.656 250 V HA 0.348 4.467 4.120 -0.000 0.000 0.307 250 V C -0.226 175.943 176.094 0.125 0.000 1.051 250 V CA -0.775 61.624 62.300 0.164 0.000 0.893 250 V CB 2.849 34.727 31.823 0.091 0.000 0.999 250 V HN -0.260 nan 8.190 nan 0.000 0.426 251 V N 2.962 122.961 119.914 0.141 0.000 2.531 251 V HA 0.593 4.712 4.120 -0.000 0.000 0.301 251 V C -0.052 176.092 176.094 0.083 0.000 1.034 251 V CA -0.362 62.022 62.300 0.140 0.000 0.865 251 V CB 2.139 34.105 31.823 0.237 0.000 0.995 251 V HN 0.933 nan 8.190 nan 0.000 0.424 252 T N 6.322 120.919 114.554 0.072 0.000 2.792 252 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 252 T C -0.719 174.018 174.700 0.061 0.000 0.990 252 T CA -0.423 61.698 62.100 0.035 0.000 0.960 252 T CB 0.455 69.334 68.868 0.018 0.000 0.939 252 T HN 0.453 nan 8.240 nan 0.000 0.439 253 L N 5.851 127.099 121.223 0.040 0.000 2.260 253 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 253 L C 0.724 177.623 176.870 0.048 0.000 1.057 253 L CA -0.599 54.275 54.840 0.057 0.000 0.811 253 L CB 0.610 42.700 42.059 0.052 0.000 1.184 253 L HN 0.650 nan 8.230 nan 0.000 0.429 254 N N 2.253 120.988 118.700 0.058 0.000 2.451 254 N HA 0.137 4.877 4.740 -0.000 0.000 0.271 254 N C -0.452 175.088 175.510 0.049 0.000 1.410 254 N CA -0.190 52.894 53.050 0.056 0.000 0.884 254 N CB 1.021 39.548 38.487 0.067 0.000 1.332 254 N HN 0.616 nan 8.380 nan 0.000 0.498 255 C N -0.284 119.034 119.300 0.030 0.000 2.399 255 C HA 0.778 5.238 4.460 -0.000 0.000 0.348 255 C C -2.254 172.713 174.990 -0.038 0.000 1.183 255 C CA -1.888 57.128 59.018 -0.004 0.000 2.023 255 C CB 1.472 29.194 27.740 -0.030 0.000 2.361 255 C HN 0.083 nan 8.230 nan 0.000 0.521 256 P HA 0.377 nan 4.420 nan 0.000 0.274 256 P C -0.905 176.290 177.300 -0.174 0.000 1.256 256 P CA -0.451 62.562 63.100 -0.145 0.000 0.795 256 P CB 0.322 31.752 31.700 -0.449 0.000 1.038 257 L N 2.662 123.842 121.223 -0.070 0.000 2.257 257 L HA 0.482 4.821 4.340 -0.000 0.000 0.290 257 L C -0.317 176.582 176.870 0.048 0.000 1.044 257 L CA 0.174 54.987 54.840 -0.046 0.000 0.810 257 L CB -0.601 41.486 42.059 0.047 0.000 1.193 257 L HN 0.634 nan 8.230 nan 0.000 0.425 258 H N 2.578 121.635 119.070 -0.021 0.000 2.918 258 H HA 0.552 5.108 4.556 -0.000 0.000 0.303 258 H C -2.779 172.543 175.328 -0.009 0.000 1.380 258 H CA -1.707 54.352 56.048 0.018 0.000 1.134 258 H CB 0.121 29.904 29.762 0.034 0.000 1.842 258 H HN 0.141 nan 8.280 nan 0.000 0.533 259 P HA -0.118 nan 4.420 nan 0.000 0.218 259 P C 0.471 177.805 177.300 0.058 0.000 1.148 259 P CA 1.864 65.021 63.100 0.095 0.000 0.822 259 P CB 0.210 31.966 31.700 0.092 0.000 0.784 260 E N -1.399 118.879 120.200 0.131 0.000 2.358 260 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 260 E C 1.271 177.796 176.600 -0.126 0.000 1.010 260 E CA 1.466 57.876 56.400 0.016 0.000 0.856 260 E CB -0.399 29.375 29.700 0.124 0.000 0.795 260 E HN 0.416 nan 8.360 nan 0.000 0.504 261 T N -2.387 112.004 114.554 -0.272 0.000 3.003 261 T HA 0.061 4.410 4.350 -0.000 0.000 0.261 261 T C 0.595 175.238 174.700 -0.095 0.000 1.003 261 T CA -0.442 61.538 62.100 -0.199 0.000 0.917 261 T CB 0.199 68.870 68.868 -0.328 0.000 1.084 261 T HN -0.028 nan 8.240 nan 0.000 0.522 262 E N 1.792 121.933 120.200 -0.100 0.000 2.415 262 E HA -0.050 4.300 4.350 -0.000 0.000 0.263 262 E C -0.385 176.230 176.600 0.025 0.000 0.995 262 E CA 0.073 56.428 56.400 -0.075 0.000 0.915 262 E CB -0.153 29.456 29.700 -0.153 0.000 0.951 262 E HN 0.587 nan 8.360 nan 0.000 0.449 263 H N 2.128 121.177 119.070 -0.035 0.000 2.820 263 H HA -0.232 4.324 4.556 -0.000 0.000 0.295 263 H C 1.295 176.626 175.328 0.005 0.000 1.187 263 H CA 0.484 56.524 56.048 -0.014 0.000 1.144 263 H CB -1.286 28.461 29.762 -0.025 0.000 1.354 263 H HN 0.686 nan 8.280 nan 0.000 0.395 264 M N -1.510 118.163 119.600 0.121 0.000 2.213 264 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 264 M C 0.607 176.967 176.300 0.101 0.000 1.062 264 M CA 1.638 57.000 55.300 0.104 0.000 1.105 264 M CB 0.312 32.972 32.600 0.099 0.000 1.385 264 M HN 0.020 nan 8.290 nan 0.000 0.417 265 I N 3.651 124.252 120.570 0.053 0.000 2.291 265 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 265 I C -0.587 175.485 176.117 -0.074 0.000 1.050 265 I CA -0.294 60.989 61.300 -0.027 0.000 1.245 265 I CB -0.551 37.401 38.000 -0.080 0.000 1.405 265 I HN 0.561 nan 8.210 nan 0.000 0.478 266 N N 4.021 122.680 118.700 -0.069 0.000 3.157 266 N HA 0.283 5.022 4.740 -0.000 0.000 0.291 266 N C -0.107 175.357 175.510 -0.078 0.000 1.515 266 N CA -0.669 52.325 53.050 -0.093 0.000 0.807 266 N CB 1.427 39.875 38.487 -0.066 0.000 1.672 266 N HN 0.174 nan 8.380 nan 0.000 0.592 267 D N 0.160 120.517 120.400 -0.071 0.000 2.149 267 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 267 D C 1.235 177.519 176.300 -0.027 0.000 0.990 267 D CA 1.683 55.649 54.000 -0.056 0.000 0.839 267 D CB 0.140 40.913 40.800 -0.046 0.000 0.948 267 D HN 0.558 nan 8.370 nan 0.000 0.460 268 E N 0.254 120.449 120.200 -0.008 0.000 2.028 268 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 268 E C 2.111 178.739 176.600 0.046 0.000 0.988 268 E CA 1.863 58.273 56.400 0.015 0.000 0.799 268 E CB -0.427 29.285 29.700 0.019 0.000 0.755 268 E HN 0.318 nan 8.360 nan 0.000 0.447 269 T N -1.294 113.300 114.554 0.067 0.000 2.995 269 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 269 T C 1.982 176.798 174.700 0.193 0.000 1.091 269 T CA 0.742 62.934 62.100 0.153 0.000 1.128 269 T CB -0.319 68.677 68.868 0.214 0.000 0.891 269 T HN 0.104 nan 8.240 nan 0.000 0.492 270 L N 0.133 121.385 121.223 0.050 0.000 2.275 270 L HA 0.057 4.396 4.340 -0.000 0.000 0.215 270 L C 2.709 179.639 176.870 0.099 0.000 1.119 270 L CA 1.115 55.931 54.840 -0.040 0.000 0.790 270 L CB -0.368 41.567 42.059 -0.207 0.000 0.919 270 L HN 0.236 nan 8.230 nan 0.000 0.443 271 K N -0.070 120.379 120.400 0.082 0.000 2.442 271 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 271 K C 1.696 178.353 176.600 0.095 0.000 1.042 271 K CA 0.733 57.060 56.287 0.066 0.000 0.958 271 K CB 0.040 32.560 32.500 0.033 0.000 0.766 271 K HN 0.320 nan 8.250 nan 0.000 0.474 272 L N 0.092 121.408 121.223 0.155 0.000 2.558 272 L HA 0.099 4.439 4.340 -0.000 0.000 0.225 272 L C 0.073 176.945 176.870 0.003 0.000 1.128 272 L CA -0.166 54.719 54.840 0.074 0.000 0.868 272 L CB 0.032 42.145 42.059 0.090 0.000 1.006 272 L HN -0.019 nan 8.230 nan 0.000 0.454 273 F N 1.334 121.244 119.950 -0.066 0.000 2.384 273 F HA 0.217 4.744 4.527 -0.000 0.000 0.338 273 F C 1.007 176.751 175.800 -0.093 0.000 1.103 273 F CA -1.160 56.783 58.000 -0.094 0.000 1.157 273 F CB 0.597 39.506 39.000 -0.151 0.000 1.167 273 F HN -0.054 nan 8.300 nan 0.000 0.529 274 K N 2.332 122.756 120.400 0.040 0.000 2.276 274 K HA 0.214 4.533 4.320 -0.000 0.000 0.259 274 K C 0.031 176.617 176.600 -0.023 0.000 1.001 274 K CA -0.751 55.526 56.287 -0.017 0.000 0.927 274 K CB 0.817 33.280 32.500 -0.062 0.000 0.969 274 K HN 0.640 nan 8.250 nan 0.000 0.490 275 R N 0.309 120.778 120.500 -0.052 0.000 2.449 275 R HA 0.061 4.401 4.340 -0.000 0.000 0.296 275 R C 0.454 176.675 176.300 -0.132 0.000 1.047 275 R CA 1.367 57.423 56.100 -0.074 0.000 1.018 275 R CB -0.207 30.057 30.300 -0.061 0.000 0.962 275 R HN 1.022 nan 8.270 nan 0.000 0.428 276 G N 2.096 110.787 108.800 -0.181 0.000 2.141 276 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.242 276 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.242 276 G C 0.061 174.675 174.900 -0.478 0.000 0.982 276 G CA -0.008 44.903 45.100 -0.317 0.000 0.662 276 G HN 0.910 nan 8.290 nan 0.000 0.527 277 A N -0.692 121.938 122.820 -0.318 0.000 2.346 277 A HA 0.747 5.067 4.320 -0.000 0.000 0.252 277 A C -0.239 177.086 177.584 -0.431 0.000 1.089 277 A CA 0.068 51.960 52.037 -0.242 0.000 0.797 277 A CB 0.454 19.492 19.000 0.062 0.000 1.047 277 A HN 0.844 nan 8.150 nan 0.000 0.494 278 Y N -0.720 119.578 120.300 -0.003 0.000 2.409 278 Y HA 0.616 5.166 4.550 -0.000 0.000 0.343 278 Y C -0.050 175.823 175.900 -0.044 0.000 0.973 278 Y CA -0.460 57.618 58.100 -0.036 0.000 1.064 278 Y CB 1.794 40.228 38.460 -0.043 0.000 1.207 278 Y HN 0.444 nan 8.280 nan 0.000 0.452 279 I N 3.333 123.920 120.570 0.029 0.000 2.465 279 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 279 I C -1.123 174.819 176.117 -0.292 0.000 1.014 279 I CA -1.056 60.194 61.300 -0.083 0.000 1.093 279 I CB 1.879 39.820 38.000 -0.099 0.000 1.267 279 I HN 0.250 nan 8.210 nan 0.000 0.431 280 V N 5.009 124.775 119.914 -0.245 0.000 2.495 280 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 280 V C -0.584 175.336 176.094 -0.289 0.000 1.031 280 V CA -0.568 61.537 62.300 -0.325 0.000 0.871 280 V CB 1.966 33.683 31.823 -0.176 0.000 0.988 280 V HN 0.734 nan 8.190 nan 0.000 0.432 281 N N 2.371 120.848 118.700 -0.372 0.000 2.607 281 N HA 0.256 4.996 4.740 -0.000 0.000 0.271 281 N C 0.182 175.623 175.510 -0.115 0.000 1.142 281 N CA -0.039 52.900 53.050 -0.186 0.000 0.810 281 N CB 1.812 40.220 38.487 -0.131 0.000 1.306 281 N HN 0.683 nan 8.380 nan 0.000 0.536 282 T N -0.268 114.262 114.554 -0.040 0.000 3.176 282 T HA 0.466 4.815 4.350 -0.000 0.000 0.263 282 T C 1.062 175.777 174.700 0.025 0.000 1.021 282 T CA 0.239 62.340 62.100 0.002 0.000 0.905 282 T CB 0.515 69.415 68.868 0.054 0.000 1.057 282 T HN 0.297 nan 8.240 nan 0.000 0.558 283 A N 2.081 124.918 122.820 0.028 0.000 1.972 283 A HA 0.616 4.936 4.320 -0.000 0.000 0.219 283 A C 0.832 178.451 177.584 0.058 0.000 1.467 283 A CA 0.093 52.160 52.037 0.051 0.000 0.631 283 A CB 0.370 19.398 19.000 0.047 0.000 1.143 283 A HN 0.324 nan 8.150 nan 0.000 0.502 284 R N -1.968 118.579 120.500 0.079 0.000 2.584 284 R HA 0.358 4.698 4.340 -0.000 0.000 0.276 284 R C 0.899 177.308 176.300 0.181 0.000 1.046 284 R CA 0.081 56.252 56.100 0.119 0.000 0.906 284 R CB 1.022 31.398 30.300 0.128 0.000 1.215 284 R HN 0.412 nan 8.270 nan 0.000 0.449 285 G N 1.618 110.571 108.800 0.254 0.000 2.469 285 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.219 285 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.219 285 G C 0.999 176.095 174.900 0.327 0.000 1.150 285 G CA 0.608 45.929 45.100 0.369 0.000 0.763 285 G HN 0.436 nan 8.290 nan 0.000 0.561 286 K N -0.124 120.401 120.400 0.208 0.000 2.574 286 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 286 K C 2.176 178.876 176.600 0.167 0.000 1.035 286 K CA -0.041 56.306 56.287 0.099 0.000 0.982 286 K CB -0.141 32.233 32.500 -0.209 0.000 0.795 286 K HN 0.320 nan 8.250 nan 0.000 0.491 287 L N -0.017 121.305 121.223 0.166 0.000 2.291 287 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 287 L C 0.700 177.678 176.870 0.180 0.000 1.120 287 L CA 0.198 55.121 54.840 0.138 0.000 0.799 287 L CB -0.057 42.066 42.059 0.107 0.000 0.925 287 L HN 0.150 nan 8.230 nan 0.000 0.446 288 C N -0.009 119.432 119.300 0.235 0.000 2.382 288 C HA 0.249 4.709 4.460 -0.000 0.000 0.327 288 C C 0.402 175.417 174.990 0.041 0.000 1.250 288 C CA -1.436 57.681 59.018 0.165 0.000 1.707 288 C CB 1.418 29.314 27.740 0.260 0.000 2.272 288 C HN 0.232 nan 8.230 nan 0.000 0.506 289 D N 2.241 122.484 120.400 -0.260 0.000 2.371 289 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 289 D C 1.240 177.475 176.300 -0.108 0.000 1.193 289 D CA 0.087 53.759 54.000 -0.545 0.000 0.881 289 D CB 0.541 41.027 40.800 -0.524 0.000 1.143 289 D HN 0.599 nan 8.370 nan 0.000 0.473 290 R N 3.380 123.844 120.500 -0.060 0.000 2.115 290 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 290 R C 0.791 177.142 176.300 0.085 0.000 1.133 290 R CA 1.972 58.056 56.100 -0.027 0.000 0.935 290 R CB 0.080 30.188 30.300 -0.319 0.000 0.853 290 R HN 0.511 nan 8.270 nan 0.000 0.433 291 D N -0.256 120.121 120.400 -0.039 0.000 2.224 291 D HA -0.052 4.587 4.640 -0.000 0.000 0.205 291 D C 1.667 177.951 176.300 -0.027 0.000 0.965 291 D CA 1.174 55.158 54.000 -0.026 0.000 0.852 291 D CB -0.184 40.581 40.800 -0.057 0.000 0.947 291 D HN 0.407 nan 8.370 nan 0.000 0.494 292 A N 0.673 123.458 122.820 -0.059 0.000 1.933 292 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 292 A C 2.474 179.994 177.584 -0.106 0.000 1.175 292 A CA 0.982 52.968 52.037 -0.086 0.000 0.628 292 A CB -0.642 18.288 19.000 -0.116 0.000 0.814 292 A HN 0.138 nan 8.150 nan 0.000 0.444 293 V N -0.221 119.632 119.914 -0.101 0.000 2.358 293 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 293 V C 3.055 179.030 176.094 -0.198 0.000 1.047 293 V CA 1.892 64.043 62.300 -0.248 0.000 1.035 293 V CB -1.155 30.352 31.823 -0.527 0.000 0.658 293 V HN 0.614 nan 8.190 nan 0.000 0.452 294 A N -0.179 122.607 122.820 -0.056 0.000 1.902 294 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 294 A C 2.374 179.935 177.584 -0.038 0.000 1.181 294 A CA 1.780 53.805 52.037 -0.020 0.000 0.623 294 A CB -0.515 18.529 19.000 0.072 0.000 0.818 294 A HN 0.484 nan 8.150 nan 0.000 0.443 295 R N -0.665 119.810 120.500 -0.042 0.000 2.091 295 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 295 R C 2.416 178.682 176.300 -0.057 0.000 1.136 295 R CA 1.258 57.332 56.100 -0.044 0.000 0.959 295 R CB -0.435 29.837 30.300 -0.047 0.000 0.856 295 R HN 0.528 nan 8.270 nan 0.000 0.437 296 A N 0.736 123.502 122.820 -0.091 0.000 1.969 296 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 296 A C 2.090 179.625 177.584 -0.080 0.000 1.169 296 A CA 0.973 52.947 52.037 -0.106 0.000 0.635 296 A CB -0.258 18.637 19.000 -0.174 0.000 0.810 296 A HN 0.167 nan 8.150 nan 0.000 0.445 297 L N -0.911 120.272 121.223 -0.067 0.000 2.179 297 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 297 L C 2.422 179.309 176.870 0.029 0.000 1.096 297 L CA 1.161 55.999 54.840 -0.003 0.000 0.779 297 L CB -0.382 41.681 42.059 0.006 0.000 0.922 297 L HN 0.408 nan 8.230 nan 0.000 0.443 298 E N -0.307 119.894 120.200 0.002 0.000 2.106 298 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 298 E C 2.154 178.761 176.600 0.013 0.000 0.984 298 E CA 1.454 57.859 56.400 0.008 0.000 0.806 298 E CB -0.050 29.648 29.700 -0.004 0.000 0.750 298 E HN 0.442 nan 8.360 nan 0.000 0.458 299 S N -0.872 114.828 115.700 -0.000 0.000 2.562 299 S HA 0.146 4.615 4.470 -0.000 0.000 0.221 299 S C 1.629 176.233 174.600 0.006 0.000 0.975 299 S CA 0.458 58.658 58.200 -0.001 0.000 0.918 299 S CB 0.432 63.622 63.200 -0.018 0.000 0.772 299 S HN 0.382 nan 8.310 nan 0.000 0.531 300 G N 1.718 110.528 108.800 0.017 0.000 2.176 300 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.253 300 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.253 300 G C 0.871 175.754 174.900 -0.028 0.000 0.979 300 G CA 0.552 45.662 45.100 0.017 0.000 0.641 300 G HN 0.638 nan 8.290 nan 0.000 0.530 301 R N 0.329 120.801 120.500 -0.047 0.000 2.083 301 R HA 0.183 4.523 4.340 -0.000 0.000 0.237 301 R C 1.185 177.417 176.300 -0.113 0.000 1.137 301 R CA 1.600 57.656 56.100 -0.072 0.000 0.951 301 R CB -0.371 29.881 30.300 -0.080 0.000 0.851 301 R HN 0.468 nan 8.270 nan 0.000 0.434 302 L N 0.137 121.282 121.223 -0.129 0.000 2.322 302 L HA 0.467 4.807 4.340 -0.000 0.000 0.279 302 L C 0.655 177.431 176.870 -0.156 0.000 1.036 302 L CA -0.282 54.452 54.840 -0.176 0.000 0.807 302 L CB 1.917 43.876 42.059 -0.167 0.000 1.226 302 L HN 0.229 nan 8.230 nan 0.000 0.433 303 A N 2.214 124.843 122.820 -0.318 0.000 2.238 303 A HA 0.562 4.882 4.320 -0.000 0.000 0.210 303 A C 0.739 178.307 177.584 -0.027 0.000 1.179 303 A CA 0.573 52.437 52.037 -0.289 0.000 0.827 303 A CB 0.016 18.614 19.000 -0.669 0.000 0.856 303 A HN 0.835 nan 8.150 nan 0.000 0.488 304 G N -2.047 106.776 108.800 0.039 0.000 2.442 304 G HA2 0.426 4.386 3.960 -0.000 0.000 0.296 304 G HA3 0.426 4.386 3.960 -0.000 0.000 0.296 304 G C -1.886 173.121 174.900 0.178 0.000 1.564 304 G CA -0.445 44.805 45.100 0.249 0.000 0.828 304 G HN 0.515 nan 8.290 nan 0.000 0.571 305 Y N 0.561 120.850 120.300 -0.018 0.000 2.433 305 Y HA 0.760 5.310 4.550 -0.000 0.000 0.337 305 Y C -0.479 175.317 175.900 -0.172 0.000 1.026 305 Y CA -0.169 57.830 58.100 -0.168 0.000 1.037 305 Y CB 1.921 40.172 38.460 -0.348 0.000 1.245 305 Y HN 1.302 nan 8.280 nan 0.000 0.443 306 A N 3.417 125.812 122.820 -0.709 0.000 2.572 306 A HA 0.985 5.304 4.320 -0.000 0.000 0.295 306 A C -0.753 176.470 177.584 -0.602 0.000 1.072 306 A CA -0.203 51.570 52.037 -0.439 0.000 0.691 306 A CB 1.596 20.475 19.000 -0.201 0.000 1.291 306 A HN 1.614 nan 8.150 nan 0.000 0.404 307 G N -0.267 108.328 108.800 -0.342 0.000 2.349 307 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 307 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 307 G C -1.041 173.818 174.900 -0.069 0.000 1.380 307 G CA 0.332 45.295 45.100 -0.228 0.000 0.811 307 G HN 0.993 nan 8.290 nan 0.000 0.519 308 D N -1.672 118.728 120.400 0.001 0.000 2.500 308 D HA 0.178 4.818 4.640 -0.000 0.000 0.217 308 D C 0.754 177.137 176.300 0.138 0.000 1.159 308 D CA 0.464 54.556 54.000 0.153 0.000 0.828 308 D CB 0.536 41.443 40.800 0.179 0.000 1.039 308 D HN 0.881 nan 8.370 nan 0.000 0.512 309 V N -2.555 117.327 119.914 -0.053 0.000 2.680 309 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 309 V C -1.362 174.800 176.094 0.114 0.000 1.052 309 V CA -0.813 61.495 62.300 0.014 0.000 0.908 309 V CB 1.460 33.208 31.823 -0.125 0.000 1.001 309 V HN 0.029 nan 8.190 nan 0.000 0.431 310 W N 2.628 124.001 121.300 0.122 0.000 3.040 310 W HA 0.807 5.467 4.660 -0.000 0.000 0.344 310 W C -1.266 175.312 176.519 0.099 0.000 1.201 310 W CA -0.946 56.436 57.345 0.061 0.000 1.119 310 W CB 1.730 31.116 29.460 -0.122 0.000 1.478 310 W HN 0.666 nan 8.180 nan 0.000 0.586 311 F N 3.962 124.004 119.950 0.154 0.000 2.557 311 F HA 0.627 5.154 4.527 -0.000 0.000 0.316 311 F C -2.272 173.587 175.800 0.100 0.000 1.141 311 F CA -2.342 55.728 58.000 0.116 0.000 0.922 311 F CB 1.293 40.336 39.000 0.072 0.000 1.194 311 F HN 0.017 nan 8.300 nan 0.000 0.443 312 P HA 0.331 nan 4.420 nan 0.000 0.293 312 P C -1.806 175.300 177.300 -0.324 0.000 1.304 312 P CA -0.495 61.945 63.100 -1.100 0.000 0.767 312 P CB 1.223 32.331 31.700 -0.986 0.000 1.247 313 Q N 0.171 119.888 119.800 -0.139 0.000 2.321 313 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 313 Q C -2.311 173.543 176.000 -0.244 0.000 1.032 313 Q CA -2.015 53.724 55.803 -0.106 0.000 0.784 313 Q CB 2.107 30.853 28.738 0.013 0.000 1.264 313 Q HN 0.372 nan 8.270 nan 0.000 0.448 314 P HA 0.062 nan 4.420 nan 0.000 0.271 314 P C -0.912 176.256 177.300 -0.220 0.000 1.218 314 P CA -0.060 62.935 63.100 -0.175 0.000 0.780 314 P CB 0.749 32.437 31.700 -0.019 0.000 0.901 315 A N 4.568 127.180 122.820 -0.347 0.000 2.388 315 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 315 A C -1.981 175.480 177.584 -0.205 0.000 1.095 315 A CA -1.297 50.549 52.037 -0.318 0.000 0.791 315 A CB -1.270 17.306 19.000 -0.707 0.000 1.029 315 A HN 0.420 nan 8.150 nan 0.000 0.489 316 P HA 0.051 nan 4.420 nan 0.000 0.268 316 P C 0.611 177.892 177.300 -0.032 0.000 1.208 316 P CA -0.206 62.867 63.100 -0.045 0.000 0.777 316 P CB 0.476 32.164 31.700 -0.020 0.000 0.875 317 K N 1.439 121.820 120.400 -0.031 0.000 2.160 317 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 317 K C 0.805 177.417 176.600 0.019 0.000 1.047 317 K CA 1.867 58.142 56.287 -0.019 0.000 0.930 317 K CB -0.405 32.087 32.500 -0.013 0.000 0.720 317 K HN 0.642 nan 8.250 nan 0.000 0.450 318 D N -0.949 119.468 120.400 0.028 0.000 2.358 318 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 318 D C 0.447 176.794 176.300 0.079 0.000 1.123 318 D CA -0.234 53.791 54.000 0.041 0.000 0.833 318 D CB -0.598 40.207 40.800 0.008 0.000 0.946 318 D HN 0.057 nan 8.370 nan 0.000 0.505 319 H N 2.327 121.407 119.070 0.016 0.000 2.928 319 H HA 0.026 4.582 4.556 -0.000 0.000 0.338 319 H C -1.321 174.082 175.328 0.124 0.000 1.047 319 H CA -0.875 55.201 56.048 0.046 0.000 1.435 319 H CB 1.472 31.281 29.762 0.079 0.000 1.428 319 H HN -0.063 nan 8.280 nan 0.000 0.590 320 P HA -0.158 nan 4.420 nan 0.000 0.220 320 P C 1.170 178.738 177.300 0.446 0.000 1.148 320 P CA 1.003 64.213 63.100 0.183 0.000 0.803 320 P CB -0.041 31.679 31.700 0.033 0.000 0.782 321 W N 1.036 122.611 121.300 0.458 0.000 2.525 321 W HA 0.068 4.728 4.660 -0.000 0.000 0.259 321 W C 2.405 179.057 176.519 0.222 0.000 1.253 321 W CA 0.204 57.670 57.345 0.202 0.000 1.262 321 W CB -1.387 28.033 29.460 -0.067 0.000 1.122 321 W HN 0.055 nan 8.180 nan 0.000 0.607 322 R N -0.523 120.348 120.500 0.619 0.000 2.096 322 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 322 R C 1.815 178.269 176.300 0.257 0.000 1.127 322 R CA 2.012 58.394 56.100 0.470 0.000 0.968 322 R CB -0.607 29.900 30.300 0.344 0.000 0.861 322 R HN 0.200 nan 8.270 nan 0.000 0.440 323 T N -2.923 111.752 114.554 0.203 0.000 3.058 323 T HA 0.218 4.568 4.350 -0.000 0.000 0.278 323 T C 0.727 175.465 174.700 0.063 0.000 0.974 323 T CA -0.549 61.613 62.100 0.103 0.000 0.893 323 T CB 0.067 68.980 68.868 0.075 0.000 1.138 323 T HN 0.074 nan 8.240 nan 0.000 0.529 324 M N 1.077 120.731 119.600 0.090 0.000 2.245 324 M HA 0.459 4.939 4.480 -0.000 0.000 0.330 324 M C -2.636 173.653 176.300 -0.018 0.000 1.098 324 M CA -1.607 53.715 55.300 0.037 0.000 1.172 324 M CB -0.430 32.205 32.600 0.058 0.000 1.467 324 M HN -0.253 nan 8.290 nan 0.000 0.454 325 P HA 0.002 nan 4.420 nan 0.000 0.266 325 P C -1.180 176.069 177.300 -0.086 0.000 1.195 325 P CA 0.417 63.399 63.100 -0.196 0.000 0.768 325 P CB -0.127 31.464 31.700 -0.182 0.000 0.838 326 Y N -1.033 119.251 120.300 -0.026 0.000 3.108 326 Y HA -0.275 4.275 4.550 -0.000 0.000 0.208 326 Y C 0.708 176.630 175.900 0.037 0.000 1.245 326 Y CA 0.707 58.807 58.100 0.001 0.000 1.171 326 Y CB -2.674 35.797 38.460 0.018 0.000 1.331 326 Y HN 0.473 nan 8.280 nan 0.000 0.534 327 N N -0.229 118.535 118.700 0.106 0.000 2.487 327 N HA 0.661 5.401 4.740 -0.000 0.000 0.292 327 N C 0.657 176.212 175.510 0.074 0.000 1.108 327 N CA -0.263 52.839 53.050 0.088 0.000 0.956 327 N CB 2.113 40.638 38.487 0.062 0.000 1.176 327 N HN 0.242 nan 8.380 nan 0.000 0.484 328 G N 1.202 110.027 108.800 0.042 0.000 4.432 328 G HA2 0.208 4.168 3.960 -0.000 0.000 0.294 328 G HA3 0.208 4.168 3.960 -0.000 0.000 0.294 328 G C -0.175 174.736 174.900 0.019 0.000 1.141 328 G CA -0.466 44.649 45.100 0.025 0.000 0.895 328 G HN 0.390 nan 8.290 nan 0.000 0.548 329 M N 1.912 121.544 119.600 0.053 0.000 2.248 329 M HA 0.329 4.809 4.480 -0.000 0.000 0.337 329 M C 0.770 177.201 176.300 0.219 0.000 1.121 329 M CA 0.197 55.556 55.300 0.098 0.000 1.155 329 M CB 0.416 33.090 32.600 0.125 0.000 1.514 329 M HN 0.314 nan 8.290 nan 0.000 0.452 330 T N 0.138 114.877 114.554 0.307 0.000 2.901 330 T HA 0.770 5.120 4.350 -0.000 0.000 0.293 330 T C -2.839 172.191 174.700 0.549 0.000 1.084 330 T CA -1.950 60.357 62.100 0.345 0.000 1.008 330 T CB 1.857 70.898 68.868 0.288 0.000 1.170 330 T HN 0.277 nan 8.240 nan 0.000 0.509 331 P HA 0.151 nan 4.420 nan 0.000 0.271 331 P C -0.496 177.039 177.300 0.392 0.000 1.244 331 P CA -0.396 62.875 63.100 0.284 0.000 0.793 331 P CB 0.047 31.783 31.700 0.060 0.000 0.984 332 H N 1.610 120.837 119.070 0.262 0.000 3.330 332 H HA 0.150 4.706 4.556 -0.000 0.000 0.260 332 H C 0.821 176.246 175.328 0.161 0.000 1.439 332 H CA -0.187 56.034 56.048 0.288 0.000 1.540 332 H CB -0.636 29.345 29.762 0.365 0.000 1.698 332 H HN 0.305 nan 8.280 nan 0.000 0.516 333 I N 0.456 121.151 120.570 0.209 0.000 4.439 333 I HA 0.074 4.244 4.170 -0.000 0.000 0.331 333 I C 1.816 177.811 176.117 -0.203 0.000 1.345 333 I CA 0.002 61.241 61.300 -0.100 0.000 1.193 333 I CB 0.393 38.368 38.000 -0.042 0.000 1.221 333 I HN 0.329 nan 8.210 nan 0.000 0.429 334 S N 1.906 117.452 115.700 -0.256 0.000 2.383 334 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 334 S C 1.850 176.386 174.600 -0.108 0.000 1.030 334 S CA 1.427 59.386 58.200 -0.401 0.000 1.002 334 S CB -1.215 61.602 63.200 -0.639 0.000 0.829 334 S HN 0.585 nan 8.310 nan 0.000 0.467 335 G N -0.578 108.209 108.800 -0.023 0.000 3.233 335 G HA2 0.272 4.232 3.960 -0.000 0.000 0.227 335 G HA3 0.272 4.232 3.960 -0.000 0.000 0.227 335 G C 0.650 175.473 174.900 -0.128 0.000 1.175 335 G CA 0.501 45.648 45.100 0.078 0.000 0.781 335 G HN 0.527 nan 8.290 nan 0.000 0.542 336 T N 1.118 115.406 114.554 -0.443 0.000 3.380 336 T HA 0.258 4.608 4.350 -0.000 0.000 0.289 336 T C 1.038 175.617 174.700 -0.201 0.000 1.012 336 T CA 0.109 61.953 62.100 -0.427 0.000 0.944 336 T CB -0.506 67.759 68.868 -1.005 0.000 1.172 336 T HN 0.297 nan 8.240 nan 0.000 0.502 337 T N 0.031 114.517 114.554 -0.113 0.000 2.802 337 T HA 0.308 4.657 4.350 -0.000 0.000 0.305 337 T C 1.758 176.408 174.700 -0.083 0.000 1.053 337 T CA -0.606 61.456 62.100 -0.064 0.000 1.058 337 T CB 0.599 69.459 68.868 -0.014 0.000 0.988 337 T HN 0.190 nan 8.240 nan 0.000 0.539 338 L N 0.661 121.840 121.223 -0.073 0.000 2.079 338 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 338 L C 3.112 179.906 176.870 -0.126 0.000 1.081 338 L CA 1.493 56.265 54.840 -0.114 0.000 0.752 338 L CB -1.242 40.751 42.059 -0.110 0.000 0.896 338 L HN 0.840 nan 8.230 nan 0.000 0.433 339 T N -0.085 114.424 114.554 -0.075 0.000 2.708 339 T HA -0.177 4.172 4.350 -0.000 0.000 0.266 339 T C 2.044 176.713 174.700 -0.052 0.000 1.037 339 T CA 1.382 63.452 62.100 -0.050 0.000 1.146 339 T CB -0.269 68.594 68.868 -0.008 0.000 0.865 339 T HN 0.458 nan 8.240 nan 0.000 0.435 340 A N 1.324 124.120 122.820 -0.041 0.000 1.930 340 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 340 A C 2.311 179.761 177.584 -0.223 0.000 1.175 340 A CA 1.315 53.352 52.037 -0.000 0.000 0.627 340 A CB -0.643 18.420 19.000 0.105 0.000 0.815 340 A HN 0.522 nan 8.150 nan 0.000 0.443 341 Q N -0.579 118.948 119.800 -0.456 0.000 2.096 341 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 341 Q C 2.430 177.983 176.000 -0.745 0.000 0.982 341 Q CA 1.504 56.732 55.803 -0.959 0.000 0.850 341 Q CB -0.412 27.984 28.738 -0.571 0.000 0.901 341 Q HN 0.705 nan 8.270 nan 0.000 0.422 342 A N 1.265 123.850 122.820 -0.392 0.000 1.902 342 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 342 A C 2.009 179.565 177.584 -0.047 0.000 1.181 342 A CA 1.392 53.306 52.037 -0.206 0.000 0.623 342 A CB -0.392 18.601 19.000 -0.013 0.000 0.818 342 A HN 0.232 nan 8.150 nan 0.000 0.443 343 R N -1.304 119.182 120.500 -0.023 0.000 2.075 343 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 343 R C 2.210 178.600 176.300 0.150 0.000 1.126 343 R CA 1.788 57.953 56.100 0.109 0.000 0.963 343 R CB -0.623 29.791 30.300 0.190 0.000 0.858 343 R HN 0.866 nan 8.270 nan 0.000 0.435 344 Y N -0.957 119.388 120.300 0.076 0.000 2.457 344 Y HA 0.270 4.820 4.550 0.000 0.000 0.292 344 Y C 2.113 178.019 175.900 0.009 0.000 1.125 344 Y CA 0.049 58.175 58.100 0.044 0.000 1.254 344 Y CB -0.625 37.870 38.460 0.057 0.000 1.012 344 Y HN -0.077 nan 8.280 nan 0.000 0.555 345 A N 1.558 124.371 122.820 -0.012 0.000 1.898 345 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 345 A C 2.511 180.181 177.584 0.142 0.000 1.181 345 A CA 1.871 53.891 52.037 -0.028 0.000 0.620 345 A CB -1.332 17.415 19.000 -0.422 0.000 0.819 345 A HN 0.606 nan 8.150 nan 0.000 0.442 346 A N -0.496 122.458 122.820 0.222 0.000 1.902 346 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 346 A C 2.380 180.044 177.584 0.134 0.000 1.181 346 A CA 1.896 54.072 52.037 0.233 0.000 0.623 346 A CB -1.308 17.824 19.000 0.219 0.000 0.818 346 A HN 0.717 nan 8.150 nan 0.000 0.443 347 G N -1.461 107.409 108.800 0.118 0.000 2.421 347 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 347 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 347 G C 1.509 176.385 174.900 -0.040 0.000 1.143 347 G CA 1.507 46.623 45.100 0.027 0.000 0.784 347 G HN 0.418 nan 8.290 nan 0.000 0.541 348 T N 0.184 114.747 114.554 0.016 0.000 2.746 348 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 348 T C 2.325 177.034 174.700 0.015 0.000 1.039 348 T CA 1.360 63.461 62.100 0.001 0.000 1.142 348 T CB -0.088 68.816 68.868 0.059 0.000 0.866 348 T HN 0.344 nan 8.240 nan 0.000 0.444 349 R N 0.911 121.433 120.500 0.037 0.000 2.075 349 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 349 R C 2.466 178.747 176.300 -0.032 0.000 1.126 349 R CA 1.659 57.749 56.100 -0.018 0.000 0.963 349 R CB -0.191 30.078 30.300 -0.052 0.000 0.858 349 R HN 0.496 nan 8.270 nan 0.000 0.435 350 E N 0.518 120.727 120.200 0.015 0.000 2.085 350 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 350 E C 1.960 178.612 176.600 0.087 0.000 0.994 350 E CA 1.702 58.139 56.400 0.062 0.000 0.801 350 E CB -0.121 29.661 29.700 0.138 0.000 0.743 350 E HN 0.463 nan 8.360 nan 0.000 0.453 351 I N 0.794 121.397 120.570 0.055 0.000 2.179 351 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 351 I C 2.520 178.663 176.117 0.043 0.000 1.088 351 I CA 0.840 62.171 61.300 0.052 0.000 1.357 351 I CB -0.228 37.740 38.000 -0.054 0.000 1.051 351 I HN 0.213 nan 8.210 nan 0.000 0.409 352 L N 0.342 121.582 121.223 0.028 0.000 2.046 352 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 352 L C 2.531 179.529 176.870 0.213 0.000 1.077 352 L CA 1.513 56.381 54.840 0.046 0.000 0.747 352 L CB -0.587 41.605 42.059 0.222 0.000 0.896 352 L HN 0.249 nan 8.230 nan 0.000 0.432 353 E N -0.664 119.665 120.200 0.216 0.000 2.058 353 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 353 E C 2.328 179.066 176.600 0.230 0.000 0.997 353 E CA 1.765 58.327 56.400 0.270 0.000 0.801 353 E CB -0.234 29.530 29.700 0.107 0.000 0.746 353 E HN 0.533 nan 8.360 nan 0.000 0.450 354 C N 0.334 119.731 119.300 0.162 0.000 2.413 354 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 354 C C 2.430 177.497 174.990 0.128 0.000 1.228 354 C CA 0.602 59.702 59.018 0.137 0.000 1.731 354 C CB -0.995 26.826 27.740 0.135 0.000 2.042 354 C HN 0.450 nan 8.230 nan 0.000 0.468 355 F N 0.779 120.697 119.950 -0.053 0.000 2.095 355 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 355 F C 1.925 177.650 175.800 -0.124 0.000 1.104 355 F CA 1.819 59.723 58.000 -0.160 0.000 1.232 355 F CB -0.515 38.277 39.000 -0.348 0.000 0.987 355 F HN 0.154 nan 8.300 nan 0.000 0.475 356 F N 0.856 120.873 119.950 0.111 0.000 2.259 356 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 356 F C 2.248 178.047 175.800 -0.003 0.000 1.088 356 F CA 1.211 59.220 58.000 0.014 0.000 1.358 356 F CB -0.908 38.211 39.000 0.198 0.000 1.040 356 F HN 0.081 nan 8.300 nan 0.000 0.505 357 E N -0.695 119.634 120.200 0.215 0.000 2.481 357 E HA 0.152 4.501 4.350 -0.000 0.000 0.195 357 E C 1.671 178.302 176.600 0.052 0.000 1.047 357 E CA 0.478 56.959 56.400 0.135 0.000 0.867 357 E CB -0.178 29.608 29.700 0.143 0.000 0.858 357 E HN 0.375 nan 8.360 nan 0.000 0.513 358 G N 2.163 110.957 108.800 -0.010 0.000 2.160 358 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 358 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 358 G C 0.031 174.932 174.900 0.003 0.000 1.008 358 G CA 0.181 45.261 45.100 -0.034 0.000 0.724 358 G HN 0.149 nan 8.290 nan 0.000 0.514 359 R N 0.420 120.939 120.500 0.030 0.000 2.536 359 R HA 0.543 4.883 4.340 -0.000 0.000 0.279 359 R C -2.280 174.051 176.300 0.051 0.000 1.001 359 R CA -1.830 54.295 56.100 0.042 0.000 1.027 359 R CB 1.006 31.340 30.300 0.056 0.000 1.096 359 R HN 0.110 nan 8.270 nan 0.000 0.502 360 P HA 0.090 nan 4.420 nan 0.000 0.271 360 P C -0.384 176.960 177.300 0.073 0.000 1.216 360 P CA 0.085 63.216 63.100 0.052 0.000 0.776 360 P CB 0.523 32.243 31.700 0.033 0.000 0.881 361 I N 3.229 123.855 120.570 0.094 0.000 2.441 361 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 361 I C 1.416 177.585 176.117 0.087 0.000 1.049 361 I CA -0.535 60.846 61.300 0.136 0.000 1.381 361 I CB 0.363 38.458 38.000 0.158 0.000 1.409 361 I HN 0.207 nan 8.210 nan 0.000 0.523 362 R N 4.480 125.001 120.500 0.035 0.000 2.619 362 R HA -0.083 4.257 4.340 -0.000 0.000 0.268 362 R C 0.543 176.791 176.300 -0.087 0.000 0.990 362 R CA -0.229 55.786 56.100 -0.142 0.000 1.092 362 R CB 0.339 30.325 30.300 -0.523 0.000 0.935 362 R HN 0.598 nan 8.270 nan 0.000 0.415 363 D N 2.368 122.724 120.400 -0.073 0.000 2.144 363 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 363 D C 1.756 178.043 176.300 -0.022 0.000 0.984 363 D CA 1.437 55.420 54.000 -0.027 0.000 0.834 363 D CB 0.127 40.910 40.800 -0.028 0.000 0.955 363 D HN 0.643 nan 8.370 nan 0.000 0.465 364 E N 0.187 120.331 120.200 -0.092 0.000 2.204 364 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 364 E C 1.459 178.119 176.600 0.099 0.000 0.990 364 E CA 0.887 57.261 56.400 -0.043 0.000 0.821 364 E CB -0.539 29.111 29.700 -0.083 0.000 0.750 364 E HN 0.379 nan 8.360 nan 0.000 0.477 365 Y N 1.057 121.378 120.300 0.035 0.000 2.475 365 Y HA 0.258 4.808 4.550 -0.001 0.000 0.289 365 Y C 1.386 177.289 175.900 0.005 0.000 1.121 365 Y CA -0.318 57.799 58.100 0.028 0.000 1.257 365 Y CB -0.180 38.300 38.460 0.034 0.000 1.026 365 Y HN -0.088 nan 8.280 nan 0.000 0.555 366 L N 0.271 121.584 121.223 0.150 0.000 2.397 366 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 366 L C 0.867 177.750 176.870 0.021 0.000 1.148 366 L CA -0.149 54.731 54.840 0.067 0.000 0.825 366 L CB 0.856 42.944 42.059 0.049 0.000 1.117 366 L HN -0.004 nan 8.230 nan 0.000 0.456 367 I N 1.990 122.535 120.570 -0.042 0.000 3.570 367 I HA 0.182 4.352 4.170 -0.000 0.000 0.270 367 I C 0.333 176.384 176.117 -0.111 0.000 1.162 367 I CA 0.752 61.974 61.300 -0.131 0.000 1.413 367 I CB 0.768 38.606 38.000 -0.271 0.000 1.437 367 I HN 0.210 nan 8.210 nan 0.000 0.457 368 V N 1.706 121.566 119.914 -0.089 0.000 2.709 368 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 368 V C -0.707 175.369 176.094 -0.030 0.000 1.062 368 V CA -0.502 61.761 62.300 -0.061 0.000 0.901 368 V CB 2.670 34.448 31.823 -0.075 0.000 1.003 368 V HN 0.374 nan 8.190 nan 0.000 0.425 369 Q N 2.331 122.125 119.800 -0.010 0.000 2.327 369 Q HA 0.511 4.851 4.340 -0.000 0.000 0.265 369 Q C 0.282 176.289 176.000 0.012 0.000 0.993 369 Q CA 0.124 55.932 55.803 0.008 0.000 0.885 369 Q CB 1.979 30.730 28.738 0.021 0.000 1.379 369 Q HN 1.377 nan 8.270 nan 0.000 0.408 370 G N 2.008 110.819 108.800 0.018 0.000 2.323 370 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.292 370 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.292 370 G C 0.738 175.644 174.900 0.012 0.000 1.040 370 G CA 0.797 45.908 45.100 0.018 0.000 0.942 370 G HN 1.821 nan 8.290 nan 0.000 0.506 371 G N -2.752 106.052 108.800 0.007 0.000 2.137 371 G HA2 0.367 4.327 3.960 -0.000 0.000 0.237 371 G HA3 0.367 4.327 3.960 -0.000 0.000 0.237 371 G C 0.528 175.430 174.900 0.002 0.000 1.002 371 G CA 0.980 46.083 45.100 0.004 0.000 0.702 371 G HN 2.617 nan 8.290 nan 0.000 0.515 372 A N -1.351 121.468 122.820 -0.001 0.000 2.586 372 A HA 0.777 5.097 4.320 -0.000 0.000 0.290 372 A C -0.019 177.561 177.584 -0.006 0.000 1.086 372 A CA -0.502 51.534 52.037 -0.001 0.000 0.665 372 A CB 0.562 19.566 19.000 0.006 0.000 1.279 372 A HN 0.884 nan 8.150 nan 0.000 0.423 373 L N 0.109 121.329 121.223 -0.005 0.000 2.479 373 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 373 L C 0.703 177.577 176.870 0.007 0.000 1.236 373 L CA 0.501 55.337 54.840 -0.007 0.000 0.823 373 L CB 0.748 42.811 42.059 0.006 0.000 1.098 373 L HN 1.104 nan 8.230 nan 0.000 0.500 374 A N 0.254 123.081 122.820 0.011 0.000 2.604 374 A HA 0.615 4.935 4.320 -0.000 0.000 0.295 374 A C 0.169 177.775 177.584 0.037 0.000 1.067 374 A CA 0.013 52.064 52.037 0.023 0.000 0.683 374 A CB 0.824 19.833 19.000 0.016 0.000 1.281 374 A HN 0.971 nan 8.150 nan 0.000 0.407 375 G N 0.886 109.712 108.800 0.042 0.000 2.699 375 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.347 375 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.347 375 G C 1.284 176.231 174.900 0.079 0.000 1.225 375 G CA 2.019 47.146 45.100 0.045 0.000 0.973 375 G HN 1.696 nan 8.290 nan 0.000 0.551 376 T N 1.709 116.313 114.554 0.083 0.000 2.833 376 T HA 0.080 4.430 4.350 -0.000 0.000 0.269 376 T C 2.461 177.289 174.700 0.214 0.000 1.054 376 T CA 2.130 64.315 62.100 0.143 0.000 1.135 376 T CB -0.771 68.172 68.868 0.126 0.000 0.869 376 T HN 1.079 nan 8.240 nan 0.000 0.466 377 G N 1.207 110.080 108.800 0.123 0.000 2.440 377 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 377 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 377 G C 1.774 176.768 174.900 0.157 0.000 1.154 377 G CA 0.857 46.010 45.100 0.087 0.000 0.767 377 G HN 0.582 nan 8.290 nan 0.000 0.552 378 A N -0.610 122.287 122.820 0.127 0.000 2.014 378 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 378 A C 2.059 179.750 177.584 0.179 0.000 1.163 378 A CA 1.611 53.720 52.037 0.120 0.000 0.652 378 A CB -0.630 18.424 19.000 0.090 0.000 0.808 378 A HN 0.536 nan 8.150 nan 0.000 0.449 379 H N -0.366 118.779 119.070 0.125 0.000 2.333 379 H HA -0.003 4.553 4.556 -0.000 0.000 0.302 379 H C 1.412 176.905 175.328 0.275 0.000 1.075 379 H CA 1.808 57.955 56.048 0.165 0.000 1.348 379 H CB 0.368 30.176 29.762 0.077 0.000 1.393 379 H HN 0.471 nan 8.280 nan 0.000 0.509 380 S N -0.672 115.197 115.700 0.282 0.000 2.512 380 S HA 0.132 4.602 4.470 -0.000 0.000 0.216 380 S C -0.339 174.229 174.600 -0.052 0.000 1.006 380 S CA -0.328 57.965 58.200 0.155 0.000 0.915 380 S CB 0.401 63.740 63.200 0.231 0.000 0.824 380 S HN 0.207 nan 8.310 nan 0.000 0.497 381 Y N 1.944 122.182 120.300 -0.104 0.000 2.679 381 Y HA 0.686 5.235 4.550 -0.000 0.000 0.331 381 Y C 0.575 176.141 175.900 -0.557 0.000 1.183 381 Y CA -0.978 56.890 58.100 -0.386 0.000 1.290 381 Y CB 0.977 39.350 38.460 -0.145 0.000 1.489 381 Y HN 0.059 nan 8.280 nan 0.000 0.583 382 S N -0.599 114.838 115.700 -0.438 0.000 2.537 382 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 382 S C -1.495 173.078 174.600 -0.045 0.000 1.142 382 S CA -1.241 56.822 58.200 -0.228 0.000 0.870 382 S CB 1.749 64.805 63.200 -0.239 0.000 1.112 382 S HN 0.512 nan 8.310 nan 0.000 0.466 383 K N 0.000 120.396 120.400 -0.006 0.000 2.780 383 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 383 K CA 0.000 56.299 56.287 0.019 0.000 0.838 383 K CB 0.000 32.505 32.500 0.008 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543