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 1xq6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKPGFDPT KGGRPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 A N 1.381 124.204 122.820 0.004 0.000 1.917 2 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 2 A C 1.599 179.173 177.584 -0.018 0.000 1.182 2 A CA 2.070 54.106 52.037 -0.002 0.000 0.633 2 A CB -0.970 18.027 19.000 -0.005 0.000 0.819 2 A HN 0.760 nan 8.150 nan 0.000 0.448 3 N N -1.585 117.099 118.700 -0.027 0.000 2.205 3 N HA 0.232 4.972 4.740 -0.000 0.000 0.201 3 N C -0.372 175.097 175.510 -0.068 0.000 1.128 3 N CA 0.148 53.169 53.050 -0.050 0.000 0.867 3 N CB 0.957 39.417 38.487 -0.045 0.000 0.996 3 N HN 0.402 nan 8.380 nan 0.000 0.503 4 L N 1.864 123.060 121.223 -0.045 0.000 2.470 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.256 4 L C -2.836 174.033 176.870 -0.001 0.000 1.357 4 L CA -1.412 53.399 54.840 -0.049 0.000 0.902 4 L CB 1.852 43.891 42.059 -0.034 0.000 1.121 4 L HN -0.283 nan 8.230 nan 0.000 0.507 5 P HA 0.085 nan 4.420 nan 0.000 0.267 5 P C -0.448 176.932 177.300 0.134 0.000 1.205 5 P CA 0.275 63.433 63.100 0.096 0.000 0.765 5 P CB 0.706 32.505 31.700 0.164 0.000 0.828 6 T N 3.203 117.811 114.554 0.090 0.000 2.761 6 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 6 T C 0.045 174.779 174.700 0.058 0.000 0.934 6 T CA -0.087 62.059 62.100 0.076 0.000 1.091 6 T CB 0.098 68.995 68.868 0.049 0.000 0.896 6 T HN 0.034 nan 8.240 nan 0.000 0.515 7 V N 5.363 125.300 119.914 0.039 0.000 2.407 7 V HA 0.403 4.522 4.120 -0.000 0.000 0.291 7 V C -0.359 175.702 176.094 -0.055 0.000 1.018 7 V CA -0.983 61.300 62.300 -0.028 0.000 0.842 7 V CB 1.530 33.283 31.823 -0.116 0.000 0.996 7 V HN 0.653 nan 8.190 nan 0.000 0.426 8 L N 6.481 127.648 121.223 -0.094 0.000 2.264 8 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 8 L C -0.340 176.455 176.870 -0.125 0.000 1.044 8 L CA 0.111 54.865 54.840 -0.144 0.000 0.807 8 L CB 1.570 43.436 42.059 -0.321 0.000 1.192 8 L HN 0.500 nan 8.230 nan 0.000 0.425 9 V N 5.845 125.718 119.914 -0.068 0.000 2.398 9 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 9 V C 0.140 176.193 176.094 -0.067 0.000 1.026 9 V CA 0.164 62.433 62.300 -0.051 0.000 0.868 9 V CB 1.748 33.574 31.823 0.004 0.000 0.982 9 V HN 1.035 nan 8.190 nan 0.000 0.443 10 T N 2.676 117.192 114.554 -0.063 0.000 2.943 10 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 10 T C 0.859 175.544 174.700 -0.026 0.000 1.015 10 T CA 0.132 62.202 62.100 -0.049 0.000 1.042 10 T CB 1.328 70.186 68.868 -0.016 0.000 1.055 10 T HN 2.270 nan 8.240 nan 0.000 0.500 11 G N 0.405 109.190 108.800 -0.024 0.000 2.273 11 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.280 11 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.280 11 G C 0.915 175.795 174.900 -0.034 0.000 1.047 11 G CA 0.133 45.220 45.100 -0.021 0.000 0.869 11 G HN 1.495 nan 8.290 nan 0.000 0.502 12 A N -0.114 122.667 122.820 -0.066 0.000 2.067 12 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 12 A C 2.481 179.999 177.584 -0.111 0.000 1.158 12 A CA 2.246 54.224 52.037 -0.099 0.000 0.661 12 A CB -0.297 18.580 19.000 -0.206 0.000 0.801 12 A HN 1.737 nan 8.150 nan 0.000 0.452 13 S N -0.817 114.828 115.700 -0.092 0.000 2.575 13 S HA 0.359 4.829 4.470 -0.000 0.000 0.215 13 S C 1.116 175.697 174.600 -0.031 0.000 0.966 13 S CA 0.214 58.373 58.200 -0.069 0.000 0.911 13 S CB -0.507 62.651 63.200 -0.070 0.000 0.780 13 S HN 0.626 nan 8.310 nan 0.000 0.514 14 G N 1.258 110.044 108.800 -0.022 0.000 2.716 14 G HA2 0.279 4.239 3.960 -0.000 0.000 0.251 14 G HA3 0.279 4.239 3.960 -0.000 0.000 0.251 14 G C 0.587 175.488 174.900 0.001 0.000 1.224 14 G CA -0.701 44.395 45.100 -0.007 0.000 0.891 14 G HN 0.362 nan 8.290 nan 0.000 0.561 15 R N -1.170 119.332 120.500 0.004 0.000 2.073 15 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 15 R C 2.796 179.104 176.300 0.014 0.000 1.120 15 R CA 1.790 57.895 56.100 0.008 0.000 0.967 15 R CB -0.289 30.014 30.300 0.006 0.000 0.862 15 R HN 0.532 nan 8.270 nan 0.000 0.436 16 T N -0.603 113.959 114.554 0.012 0.000 2.937 16 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 16 T C 1.853 176.563 174.700 0.017 0.000 1.051 16 T CA 0.992 63.101 62.100 0.015 0.000 1.141 16 T CB -0.170 68.705 68.868 0.012 0.000 0.879 16 T HN 0.455 nan 8.240 nan 0.000 0.459 17 G N 2.331 111.139 108.800 0.013 0.000 2.440 17 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 17 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 17 G C 1.548 176.475 174.900 0.045 0.000 1.154 17 G CA 1.080 46.190 45.100 0.016 0.000 0.767 17 G HN 0.662 nan 8.290 nan 0.000 0.552 18 Q N -0.051 119.773 119.800 0.041 0.000 2.170 18 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 18 Q C 2.470 178.538 176.000 0.113 0.000 0.976 18 Q CA 1.120 56.972 55.803 0.081 0.000 0.858 18 Q CB -0.419 28.349 28.738 0.049 0.000 0.907 18 Q HN 0.526 nan 8.270 nan 0.000 0.433 19 I N 0.997 121.605 120.570 0.064 0.000 2.202 19 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 19 I C 2.331 178.467 176.117 0.031 0.000 1.091 19 I CA 0.785 62.111 61.300 0.044 0.000 1.368 19 I CB -0.234 37.783 38.000 0.029 0.000 1.058 19 I HN 0.043 nan 8.210 nan 0.000 0.410 20 V N 0.430 120.360 119.914 0.027 0.000 2.332 20 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 20 V C 2.342 178.438 176.094 0.003 0.000 1.055 20 V CA 2.035 64.330 62.300 -0.009 0.000 1.038 20 V CB -0.847 30.962 31.823 -0.023 0.000 0.651 20 V HN 0.416 nan 8.190 nan 0.000 0.450 21 Y N 1.137 121.404 120.300 -0.055 0.000 2.128 21 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 21 Y C 2.567 178.448 175.900 -0.032 0.000 1.154 21 Y CA 1.852 59.924 58.100 -0.046 0.000 1.149 21 Y CB -0.302 38.140 38.460 -0.030 0.000 0.976 21 Y HN 0.093 nan 8.280 nan 0.000 0.505 22 K N 0.281 120.643 120.400 -0.063 0.000 2.026 22 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 22 K C 2.082 178.602 176.600 -0.133 0.000 1.048 22 K CA 1.981 58.190 56.287 -0.130 0.000 0.929 22 K CB -0.209 32.290 32.500 -0.002 0.000 0.713 22 K HN 0.361 nan 8.250 nan 0.000 0.439 23 K N 0.705 121.057 120.400 -0.080 0.000 2.147 23 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 23 K C 2.142 178.704 176.600 -0.064 0.000 1.049 23 K CA 0.914 57.168 56.287 -0.055 0.000 0.936 23 K CB -0.062 32.412 32.500 -0.044 0.000 0.722 23 K HN 0.096 nan 8.250 nan 0.000 0.446 24 L N 0.680 121.816 121.223 -0.145 0.000 2.156 24 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 24 L C 2.552 179.372 176.870 -0.083 0.000 1.095 24 L CA 1.017 55.772 54.840 -0.142 0.000 0.770 24 L CB -0.246 41.675 42.059 -0.231 0.000 0.914 24 L HN 0.143 nan 8.230 nan 0.000 0.439 25 K N 0.098 120.362 120.400 -0.227 0.000 2.079 25 K HA -0.045 4.275 4.320 -0.000 0.000 0.214 25 K C 1.865 178.389 176.600 -0.127 0.000 1.024 25 K CA 0.734 56.870 56.287 -0.252 0.000 0.948 25 K CB 0.096 32.259 32.500 -0.561 0.000 0.830 25 K HN 0.065 nan 8.250 nan 0.000 0.452 26 E N -0.062 120.059 120.200 -0.131 0.000 2.274 26 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 26 E C 1.767 178.348 176.600 -0.032 0.000 0.996 26 E CA 0.833 57.194 56.400 -0.064 0.000 0.840 26 E CB -0.035 29.632 29.700 -0.054 0.000 0.772 26 E HN 0.540 nan 8.360 nan 0.000 0.491 27 G N 0.590 109.374 108.800 -0.028 0.000 2.712 27 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 27 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 27 G C 0.603 175.525 174.900 0.037 0.000 1.142 27 G CA 0.370 45.472 45.100 0.005 0.000 0.789 27 G HN 0.168 nan 8.290 nan 0.000 0.535 28 S N -0.997 114.738 115.700 0.059 0.000 2.543 28 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 28 S C -1.003 173.619 174.600 0.037 0.000 1.152 28 S CA -0.588 57.659 58.200 0.077 0.000 0.910 28 S CB 1.704 65.031 63.200 0.212 0.000 1.105 28 S HN -0.075 nan 8.310 nan 0.000 0.465 29 D N 2.335 122.715 120.400 -0.033 0.000 2.340 29 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 29 D C 1.223 177.435 176.300 -0.147 0.000 1.039 29 D CA 0.467 54.430 54.000 -0.062 0.000 0.866 29 D CB 0.321 41.090 40.800 -0.053 0.000 0.913 29 D HN 0.524 nan 8.370 nan 0.000 0.523 30 K N -0.657 119.566 120.400 -0.294 0.000 2.432 30 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 30 K C -0.172 175.923 176.600 -0.842 0.000 1.038 30 K CA 0.530 56.444 56.287 -0.622 0.000 0.986 30 K CB 0.374 32.331 32.500 -0.906 0.000 0.782 30 K HN 0.112 nan 8.250 nan 0.000 0.485 31 F N -0.740 119.185 119.950 -0.041 0.000 2.588 31 F HA 0.306 4.833 4.527 -0.000 0.000 0.310 31 F C -0.377 175.400 175.800 -0.038 0.000 1.082 31 F CA -1.385 56.591 58.000 -0.039 0.000 0.929 31 F CB 1.460 40.432 39.000 -0.046 0.000 1.254 31 F HN -0.467 nan 8.300 nan 0.000 0.455 32 V N 2.456 122.477 119.914 0.178 0.000 2.370 32 V HA 0.682 4.802 4.120 -0.000 0.000 0.283 32 V C -0.031 176.115 176.094 0.086 0.000 1.023 32 V CA -0.733 61.625 62.300 0.096 0.000 0.857 32 V CB 1.197 33.060 31.823 0.067 0.000 0.985 32 V HN 0.870 nan 8.190 nan 0.000 0.443 33 A N 6.170 129.015 122.820 0.042 0.000 2.331 33 A HA 0.745 5.065 4.320 -0.000 0.000 0.283 33 A C -0.054 177.592 177.584 0.104 0.000 1.142 33 A CA -0.424 51.623 52.037 0.016 0.000 0.812 33 A CB 0.506 19.423 19.000 -0.137 0.000 1.074 33 A HN 0.832 nan 8.150 nan 0.000 0.497 34 K N 0.602 121.078 120.400 0.126 0.000 2.443 34 K HA 0.687 5.006 4.320 -0.000 0.000 0.251 34 K C -0.287 176.422 176.600 0.181 0.000 0.972 34 K CA -0.608 55.787 56.287 0.181 0.000 0.833 34 K CB 2.699 35.253 32.500 0.091 0.000 1.317 34 K HN 0.828 nan 8.250 nan 0.000 0.441 35 G N 0.969 109.867 108.800 0.163 0.000 2.638 35 G HA2 0.597 4.556 3.960 -0.000 0.000 0.302 35 G HA3 0.597 4.556 3.960 -0.000 0.000 0.302 35 G C -2.020 172.877 174.900 -0.005 0.000 1.365 35 G CA -0.519 44.578 45.100 -0.005 0.000 0.987 35 G HN 0.365 nan 8.290 nan 0.000 0.495 36 L N 2.911 124.091 121.223 -0.072 0.000 2.356 36 L HA 0.827 5.167 4.340 -0.000 0.000 0.277 36 L C -0.098 176.741 176.870 -0.051 0.000 0.996 36 L CA -0.762 54.054 54.840 -0.041 0.000 0.822 36 L CB 1.898 43.904 42.059 -0.088 0.000 1.256 36 L HN 0.683 nan 8.230 nan 0.000 0.413 37 V N 2.606 122.502 119.914 -0.031 0.000 3.126 37 V HA 0.646 4.765 4.120 -0.000 0.000 0.314 37 V C 0.687 176.775 176.094 -0.010 0.000 1.138 37 V CA -0.683 61.593 62.300 -0.040 0.000 1.034 37 V CB 1.890 33.669 31.823 -0.073 0.000 1.075 37 V HN 0.912 nan 8.190 nan 0.000 0.442 38 R N 0.674 121.167 120.500 -0.013 0.000 2.173 38 R HA 0.262 4.601 4.340 -0.000 0.000 0.208 38 R C 0.654 176.952 176.300 -0.004 0.000 1.035 38 R CA 1.076 57.174 56.100 -0.003 0.000 1.004 38 R CB 0.188 30.486 30.300 -0.003 0.000 0.917 38 R HN 1.031 nan 8.270 nan 0.000 0.462 39 S N -2.440 113.252 115.700 -0.013 0.000 2.595 39 S HA 0.547 5.017 4.470 -0.000 0.000 0.281 39 S C 0.456 175.042 174.600 -0.023 0.000 1.117 39 S CA -0.501 57.691 58.200 -0.014 0.000 0.873 39 S CB 1.752 64.944 63.200 -0.012 0.000 1.108 39 S HN 0.090 nan 8.310 nan 0.000 0.477 40 A N 0.906 123.713 122.820 -0.021 0.000 1.978 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 40 A C 2.220 179.785 177.584 -0.031 0.000 1.170 40 A CA 1.932 53.951 52.037 -0.029 0.000 0.636 40 A CB -1.133 17.853 19.000 -0.024 0.000 0.810 40 A HN 0.991 nan 8.150 nan 0.000 0.448 41 Q N -0.923 118.862 119.800 -0.025 0.000 2.123 41 Q HA 0.073 4.413 4.340 -0.000 0.000 0.199 41 Q C 1.913 177.895 176.000 -0.030 0.000 0.966 41 Q CA 1.467 57.255 55.803 -0.023 0.000 0.845 41 Q CB -0.885 27.843 28.738 -0.016 0.000 0.907 41 Q HN 0.344 nan 8.270 nan 0.000 0.439 42 G N 1.693 110.472 108.800 -0.035 0.000 2.440 42 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 42 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 42 G C 1.452 176.308 174.900 -0.074 0.000 1.154 42 G CA 0.981 46.051 45.100 -0.049 0.000 0.767 42 G HN 0.443 nan 8.290 nan 0.000 0.552 43 K N 0.489 120.845 120.400 -0.074 0.000 2.057 43 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 43 K C 2.314 178.869 176.600 -0.076 0.000 1.049 43 K CA 1.688 57.918 56.287 -0.095 0.000 0.931 43 K CB -0.207 32.242 32.500 -0.083 0.000 0.714 43 K HN 0.450 nan 8.250 nan 0.000 0.440 44 E N 0.857 121.027 120.200 -0.050 0.000 2.047 44 E HA -0.237 4.112 4.350 -0.000 0.000 0.191 44 E C 1.981 178.567 176.600 -0.024 0.000 0.987 44 E CA 1.194 57.575 56.400 -0.032 0.000 0.799 44 E CB -0.016 29.669 29.700 -0.024 0.000 0.752 44 E HN 0.210 nan 8.360 nan 0.000 0.449 45 K N 0.827 121.211 120.400 -0.027 0.000 2.107 45 K HA -0.209 4.110 4.320 -0.000 0.000 0.211 45 K C 1.995 178.590 176.600 -0.009 0.000 1.049 45 K CA 2.141 58.417 56.287 -0.018 0.000 0.927 45 K CB -0.455 32.031 32.500 -0.024 0.000 0.714 45 K HN 0.470 nan 8.250 nan 0.000 0.452 46 I N -4.255 116.294 120.570 -0.034 0.000 3.904 46 I HA 0.324 4.494 4.170 -0.000 0.000 0.333 46 I C 0.822 176.986 176.117 0.078 0.000 1.361 46 I CA 0.263 61.559 61.300 -0.007 0.000 1.116 46 I CB 0.893 38.798 38.000 -0.157 0.000 1.028 46 I HN 0.341 nan 8.210 nan 0.000 0.398 47 G N 1.601 110.427 108.800 0.043 0.000 2.475 47 G HA2 0.039 3.999 3.960 -0.000 0.000 0.198 47 G HA3 0.039 3.999 3.960 -0.000 0.000 0.198 47 G C 0.791 175.704 174.900 0.022 0.000 2.226 47 G CA -0.144 44.995 45.100 0.064 0.000 1.626 47 G HN 1.280 nan 8.290 nan 0.000 0.534 48 G N 0.647 109.452 108.800 0.009 0.000 2.338 48 G HA2 0.206 4.166 3.960 -0.000 0.000 0.115 48 G HA3 0.206 4.166 3.960 -0.000 0.000 0.115 48 G C -0.195 174.690 174.900 -0.026 0.000 1.053 48 G CA 0.939 46.022 45.100 -0.028 0.000 0.733 48 G HN 0.965 nan 8.290 nan 0.000 0.482 49 E N -0.448 119.751 120.200 -0.002 0.000 2.504 49 E HA 0.714 5.064 4.350 -0.000 0.000 0.253 49 E C 1.579 178.140 176.600 -0.065 0.000 1.151 49 E CA -0.507 55.887 56.400 -0.011 0.000 0.972 49 E CB 0.806 30.526 29.700 0.033 0.000 1.247 49 E HN 0.462 nan 8.360 nan 0.000 0.519 50 A N 1.155 123.931 122.820 -0.073 0.000 2.216 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 50 A C 1.247 178.729 177.584 -0.170 0.000 1.160 50 A CA 1.427 53.376 52.037 -0.146 0.000 0.725 50 A CB -0.642 18.298 19.000 -0.100 0.000 0.784 50 A HN 0.612 nan 8.150 nan 0.000 0.472 51 D N -0.763 119.618 120.400 -0.032 0.000 2.349 51 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 51 D C 0.139 176.509 176.300 0.116 0.000 1.029 51 D CA 0.217 54.272 54.000 0.091 0.000 0.879 51 D CB -0.346 40.556 40.800 0.171 0.000 0.906 51 D HN 0.138 nan 8.370 nan 0.000 0.528 52 V N 1.024 120.895 119.914 -0.072 0.000 2.417 52 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 52 V C -0.579 175.386 176.094 -0.215 0.000 1.024 52 V CA -0.817 61.444 62.300 -0.065 0.000 0.861 52 V CB 1.073 32.806 31.823 -0.150 0.000 0.985 52 V HN -0.121 nan 8.190 nan 0.000 0.436 53 F N 4.162 124.064 119.950 -0.080 0.000 2.458 53 F HA 0.637 5.164 4.527 -0.000 0.000 0.330 53 F C 0.230 175.994 175.800 -0.059 0.000 1.082 53 F CA -0.860 57.105 58.000 -0.058 0.000 0.995 53 F CB 1.549 40.517 39.000 -0.054 0.000 1.170 53 F HN 0.239 nan 8.300 nan 0.000 0.478 54 I N 2.013 122.660 120.570 0.128 0.000 2.330 54 I HA 0.680 4.850 4.170 -0.000 0.000 0.289 54 I C 0.218 176.387 176.117 0.087 0.000 1.001 54 I CA -0.159 61.181 61.300 0.066 0.000 1.193 54 I CB 1.024 39.035 38.000 0.017 0.000 1.345 54 I HN 0.686 nan 8.210 nan 0.000 0.461 55 G N 4.077 112.916 108.800 0.065 0.000 2.677 55 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 55 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 55 G C -2.256 172.666 174.900 0.036 0.000 1.435 55 G CA -0.383 44.754 45.100 0.061 0.000 0.826 55 G HN 0.430 nan 8.290 nan 0.000 0.491 56 D N 0.837 121.252 120.400 0.026 0.000 2.425 56 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 56 D C 1.757 178.059 176.300 0.003 0.000 1.080 56 D CA -0.766 53.240 54.000 0.010 0.000 0.836 56 D CB 1.592 42.392 40.800 -0.000 0.000 1.125 56 D HN 0.413 nan 8.370 nan 0.000 0.525 57 I N 1.524 122.095 120.570 0.001 0.000 2.916 57 I HA -0.101 4.069 4.170 -0.000 0.000 0.267 57 I C 1.326 177.407 176.117 -0.059 0.000 1.263 57 I CA 1.034 62.326 61.300 -0.013 0.000 1.471 57 I CB -0.379 37.619 38.000 -0.003 0.000 1.089 57 I HN 0.262 nan 8.210 nan 0.000 0.468 58 T N -2.392 112.127 114.554 -0.058 0.000 3.148 58 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 58 T C 0.476 175.130 174.700 -0.077 0.000 1.134 58 T CA 0.054 62.104 62.100 -0.084 0.000 1.051 58 T CB -0.455 68.369 68.868 -0.073 0.000 0.959 58 T HN 0.430 nan 8.240 nan 0.000 0.525 59 D N 0.540 120.907 120.400 -0.056 0.000 2.408 59 D HA 0.615 5.255 4.640 -0.000 0.000 0.261 59 D C 1.152 177.423 176.300 -0.048 0.000 1.190 59 D CA -0.359 53.613 54.000 -0.047 0.000 0.910 59 D CB 1.022 41.806 40.800 -0.026 0.000 1.097 59 D HN 0.099 nan 8.370 nan 0.000 0.522 60 A N 3.364 126.140 122.820 -0.074 0.000 1.892 60 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 60 A C 1.716 179.265 177.584 -0.058 0.000 1.188 60 A CA 1.543 53.527 52.037 -0.088 0.000 0.631 60 A CB -0.219 18.711 19.000 -0.118 0.000 0.822 60 A HN 0.518 nan 8.150 nan 0.000 0.447 61 D N -0.295 120.080 120.400 -0.043 0.000 2.218 61 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 61 D C 2.395 178.697 176.300 0.004 0.000 0.976 61 D CA 1.569 55.556 54.000 -0.023 0.000 0.853 61 D CB -0.212 40.577 40.800 -0.018 0.000 0.939 61 D HN 0.621 nan 8.370 nan 0.000 0.481 62 S N 0.314 116.019 115.700 0.009 0.000 2.453 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 62 S C 2.061 176.698 174.600 0.062 0.000 1.005 62 S CA 0.361 58.582 58.200 0.034 0.000 0.949 62 S CB -0.514 62.702 63.200 0.026 0.000 0.774 62 S HN 0.521 nan 8.310 nan 0.000 0.510 63 I N -1.363 119.245 120.570 0.065 0.000 3.860 63 I HA 0.363 4.533 4.170 -0.000 0.000 0.319 63 I C 1.775 178.006 176.117 0.191 0.000 1.279 63 I CA 0.284 61.666 61.300 0.137 0.000 1.220 63 I CB -0.412 37.705 38.000 0.194 0.000 1.027 63 I HN 0.067 nan 8.210 nan 0.000 0.428 64 N N 2.472 121.225 118.700 0.090 0.000 2.166 64 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 64 N C -0.808 174.759 175.510 0.095 0.000 1.019 64 N CA 1.708 54.804 53.050 0.077 0.000 0.856 64 N CB -0.748 37.737 38.487 -0.003 0.000 0.993 64 N HN 0.252 nan 8.380 nan 0.000 0.426 65 P HA -0.058 nan 4.420 nan 0.000 0.218 65 P C 0.748 177.773 177.300 -0.459 0.000 1.148 65 P CA 1.229 64.295 63.100 -0.056 0.000 0.822 65 P CB -0.111 31.663 31.700 0.122 0.000 0.784 66 A N -1.378 121.033 122.820 -0.681 0.000 1.978 66 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 66 A C 1.699 178.785 177.584 -0.830 0.000 1.170 66 A CA 1.432 52.696 52.037 -1.288 0.000 0.636 66 A CB -1.755 16.738 19.000 -0.845 0.000 0.810 66 A HN 0.169 nan 8.150 nan 0.000 0.448 67 F N 0.024 119.761 119.950 -0.356 0.000 2.710 67 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 67 F C 0.795 176.509 175.800 -0.143 0.000 1.137 67 F CA 0.061 57.944 58.000 -0.195 0.000 1.444 67 F CB 0.067 38.991 39.000 -0.126 0.000 1.111 67 F HN 0.107 nan 8.300 nan 0.000 0.580 68 Q N 0.719 120.502 119.800 -0.028 0.000 2.311 68 Q HA 0.254 4.594 4.340 -0.000 0.000 0.272 68 Q C 1.364 177.366 176.000 0.003 0.000 1.012 68 Q CA 0.742 56.549 55.803 0.007 0.000 0.891 68 Q CB 0.406 29.148 28.738 0.007 0.000 1.201 68 Q HN 0.521 nan 8.270 nan 0.000 0.391 69 G N 1.968 110.784 108.800 0.026 0.000 2.179 69 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.260 69 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.260 69 G C 0.333 175.249 174.900 0.027 0.000 0.977 69 G CA 0.377 45.494 45.100 0.028 0.000 0.641 69 G HN 0.712 nan 8.290 nan 0.000 0.533 70 I N -2.457 118.127 120.570 0.023 0.000 2.720 70 I HA 0.623 4.792 4.170 -0.000 0.000 0.287 70 I C 0.636 176.780 176.117 0.044 0.000 1.090 70 I CA -0.328 60.983 61.300 0.019 0.000 1.384 70 I CB 0.782 38.770 38.000 -0.019 0.000 1.420 70 I HN -0.110 nan 8.210 nan 0.000 0.575 71 D N 3.355 123.784 120.400 0.049 0.000 2.431 71 D HA 0.310 4.949 4.640 -0.000 0.000 0.227 71 D C 0.423 176.768 176.300 0.076 0.000 1.030 71 D CA 0.495 54.534 54.000 0.064 0.000 0.897 71 D CB 1.063 41.904 40.800 0.069 0.000 1.058 71 D HN 0.718 nan 8.370 nan 0.000 0.500 72 A N 0.480 123.332 122.820 0.054 0.000 2.566 72 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 72 A C -1.809 175.767 177.584 -0.014 0.000 1.112 72 A CA -0.533 51.521 52.037 0.028 0.000 0.707 72 A CB 1.949 20.949 19.000 0.000 0.000 1.302 72 A HN 0.064 nan 8.150 nan 0.000 0.409 73 L N 0.789 121.995 121.223 -0.028 0.000 2.401 73 L HA 0.810 5.150 4.340 -0.000 0.000 0.266 73 L C -1.456 175.372 176.870 -0.071 0.000 0.991 73 L CA -0.448 54.372 54.840 -0.034 0.000 0.818 73 L CB 2.282 44.379 42.059 0.063 0.000 1.321 73 L HN 0.482 nan 8.230 nan 0.000 0.413 74 V N 5.845 125.714 119.914 -0.076 0.000 2.409 74 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 74 V C 0.013 176.090 176.094 -0.027 0.000 1.020 74 V CA -0.447 61.812 62.300 -0.068 0.000 0.848 74 V CB 1.528 33.296 31.823 -0.090 0.000 0.990 74 V HN 0.604 nan 8.190 nan 0.000 0.430 75 I N 6.002 126.572 120.570 0.001 0.000 2.301 75 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 75 I C 0.318 176.442 176.117 0.012 0.000 1.046 75 I CA 0.116 61.431 61.300 0.024 0.000 1.282 75 I CB 0.824 38.857 38.000 0.055 0.000 1.409 75 I HN 0.518 nan 8.210 nan 0.000 0.484 76 L N 6.152 127.379 121.223 0.007 0.000 3.289 76 L HA 0.153 4.493 4.340 -0.000 0.000 0.291 76 L C 0.594 177.469 176.870 0.009 0.000 1.279 76 L CA -0.085 54.758 54.840 0.005 0.000 1.025 76 L CB 0.560 42.618 42.059 -0.002 0.000 1.413 76 L HN 0.641 nan 8.230 nan 0.000 0.593 77 T N -2.968 111.596 114.554 0.016 0.000 2.913 77 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 77 T C 0.018 174.732 174.700 0.024 0.000 1.008 77 T CA -0.497 61.614 62.100 0.018 0.000 1.067 77 T CB 2.363 71.243 68.868 0.020 0.000 0.996 77 T HN 0.060 nan 8.240 nan 0.000 0.513 78 S N -0.099 115.617 115.700 0.026 0.000 2.547 78 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 78 S C -0.517 174.113 174.600 0.050 0.000 1.150 78 S CA -0.508 57.715 58.200 0.038 0.000 0.850 78 S CB 1.043 64.267 63.200 0.040 0.000 1.118 78 S HN 1.300 nan 8.310 nan 0.000 0.461 79 A N 2.100 124.954 122.820 0.057 0.000 2.531 79 A HA 0.506 4.826 4.320 -0.000 0.000 0.236 79 A C -0.325 177.396 177.584 0.229 0.000 1.062 79 A CA 0.017 52.115 52.037 0.103 0.000 0.760 79 A CB -0.104 18.862 19.000 -0.057 0.000 0.995 79 A HN 1.000 nan 8.150 nan 0.000 0.501 80 V N 5.798 125.860 119.914 0.248 0.000 2.325 80 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 80 V C -2.289 173.840 176.094 0.058 0.000 1.016 80 V CA -1.294 61.086 62.300 0.133 0.000 0.818 80 V CB 1.047 32.907 31.823 0.062 0.000 1.019 80 V HN 0.824 nan 8.190 nan 0.000 0.434 81 P HA 0.336 nan 4.420 nan 0.000 0.269 81 P C -0.735 176.464 177.300 -0.168 0.000 1.209 81 P CA -0.307 62.442 63.100 -0.586 0.000 0.776 81 P CB 0.556 31.843 31.700 -0.687 0.000 0.876 82 K N 1.146 121.482 120.400 -0.107 0.000 2.385 82 K HA 0.649 4.969 4.320 -0.000 0.000 0.248 82 K C -0.576 176.020 176.600 -0.007 0.000 0.955 82 K CA -0.994 55.303 56.287 0.017 0.000 0.816 82 K CB 1.774 34.253 32.500 -0.036 0.000 1.250 82 K HN 0.269 nan 8.250 nan 0.000 0.434 83 M N 2.620 122.161 119.600 -0.098 0.000 2.162 83 M HA 0.162 4.642 4.480 -0.000 0.000 0.356 83 M C -0.664 175.473 176.300 -0.273 0.000 1.303 83 M CA -0.211 54.817 55.300 -0.454 0.000 1.116 83 M CB 0.678 33.048 32.600 -0.384 0.000 1.632 83 M HN 0.529 nan 8.290 nan 0.000 0.469 84 K N 5.841 126.065 120.400 -0.293 0.000 2.485 84 K HA 0.050 4.370 4.320 -0.000 0.000 0.277 84 K C -1.620 174.922 176.600 -0.097 0.000 0.990 84 K CA -0.965 55.233 56.287 -0.149 0.000 0.994 84 K CB 0.108 32.537 32.500 -0.118 0.000 0.906 84 K HN 0.518 nan 8.250 nan 0.000 0.488 85 P HA -0.096 nan 4.420 nan 0.000 0.220 85 P C 1.173 178.484 177.300 0.018 0.000 1.152 85 P CA 0.990 64.080 63.100 -0.017 0.000 0.812 85 P CB 0.078 31.770 31.700 -0.012 0.000 0.792 86 G N -0.439 108.376 108.800 0.025 0.000 2.586 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 86 G C 0.301 175.238 174.900 0.062 0.000 1.128 86 G CA -0.403 44.717 45.100 0.034 0.000 0.774 86 G HN 0.178 nan 8.290 nan 0.000 0.543 87 F N 1.611 121.521 119.950 -0.067 0.000 2.604 87 F HA 0.147 4.674 4.527 -0.000 0.000 0.393 87 F C 0.066 175.840 175.800 -0.043 0.000 1.043 87 F CA -0.644 57.318 58.000 -0.065 0.000 1.227 87 F CB 0.683 39.632 39.000 -0.086 0.000 1.016 87 F HN -0.061 nan 8.300 nan 0.000 0.556 88 D N 8.899 128.832 120.400 -0.778 0.000 2.460 88 D HA 0.278 4.918 4.640 -0.000 0.000 0.268 88 D C -1.650 174.132 176.300 -0.863 0.000 1.153 88 D CA -2.147 51.504 54.000 -0.581 0.000 0.929 88 D CB 1.010 41.617 40.800 -0.321 0.000 1.015 88 D HN 0.199 nan 8.370 nan 0.000 0.502 89 P HA -0.171 nan 4.420 nan 0.000 0.216 89 P C 1.108 178.257 177.300 -0.252 0.000 1.150 89 P CA 1.344 64.121 63.100 -0.538 0.000 0.843 89 P CB -0.118 31.535 31.700 -0.079 0.000 0.787 90 T N -3.733 110.706 114.554 -0.192 0.000 3.148 90 T HA 0.068 4.418 4.350 -0.000 0.000 0.253 90 T C 1.715 176.346 174.700 -0.116 0.000 1.134 90 T CA 0.318 62.352 62.100 -0.110 0.000 1.051 90 T CB -0.386 68.435 68.868 -0.078 0.000 0.959 90 T HN 0.151 nan 8.240 nan 0.000 0.525 91 K N 1.354 121.648 120.400 -0.177 0.000 2.228 91 K HA 0.202 4.522 4.320 -0.000 0.000 0.202 91 K C 1.251 177.796 176.600 -0.092 0.000 1.051 91 K CA 0.762 56.968 56.287 -0.135 0.000 0.960 91 K CB -0.431 31.968 32.500 -0.168 0.000 0.743 91 K HN 0.504 nan 8.250 nan 0.000 0.458 92 G N 0.067 108.808 108.800 -0.097 0.000 2.356 92 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 92 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 92 G C -0.033 174.889 174.900 0.037 0.000 1.105 92 G CA -0.145 44.945 45.100 -0.016 0.000 0.861 92 G HN 0.615 nan 8.290 nan 0.000 0.493 93 G N -0.597 108.260 108.800 0.095 0.000 3.209 93 G HA2 0.891 4.851 3.960 -0.000 0.000 0.236 93 G HA3 0.891 4.851 3.960 -0.000 0.000 0.236 93 G C -0.037 175.052 174.900 0.314 0.000 1.329 93 G CA -0.327 44.880 45.100 0.180 0.000 1.015 93 G HN 0.952 nan 8.290 nan 0.000 0.571 94 R N -0.214 120.415 120.500 0.214 0.000 2.711 94 R HA 0.598 4.938 4.340 -0.000 0.000 0.284 94 R C -2.872 173.295 176.300 -0.221 0.000 0.968 94 R CA -1.411 54.723 56.100 0.056 0.000 0.924 94 R CB 1.529 31.843 30.300 0.023 0.000 1.162 94 R HN 0.197 nan 8.270 nan 0.000 0.465 95 P HA 0.041 nan 4.420 nan 0.000 0.270 95 P C -0.917 176.052 177.300 -0.552 0.000 1.223 95 P CA -0.104 62.390 63.100 -1.011 0.000 0.785 95 P CB 0.519 31.518 31.700 -1.168 0.000 0.923 96 E N 1.316 121.190 120.200 -0.543 0.000 2.191 96 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 96 E C -0.782 175.422 176.600 -0.661 0.000 0.972 96 E CA -0.311 55.863 56.400 -0.376 0.000 0.804 96 E CB 0.898 30.484 29.700 -0.190 0.000 1.110 96 E HN 0.327 nan 8.360 nan 0.000 0.394 97 F N 2.436 122.301 119.950 -0.143 0.000 2.458 97 F HA 0.433 4.960 4.527 0.000 0.000 0.336 97 F C 0.524 176.176 175.800 -0.247 0.000 1.114 97 F CA -0.960 56.912 58.000 -0.213 0.000 0.987 97 F CB 1.068 39.920 39.000 -0.247 0.000 1.130 97 F HN 0.295 nan 8.300 nan 0.000 0.458 98 I N -0.443 120.033 120.570 -0.157 0.000 2.646 98 I HA 0.637 4.807 4.170 -0.000 0.000 0.299 98 I C -1.455 174.399 176.117 -0.439 0.000 1.036 98 I CA -0.945 60.227 61.300 -0.214 0.000 1.074 98 I CB 2.043 39.989 38.000 -0.090 0.000 1.258 98 I HN 0.228 nan 8.210 nan 0.000 0.430 99 F N 1.858 121.611 119.950 -0.328 0.000 2.385 99 F HA 0.379 4.906 4.527 -0.001 0.000 0.336 99 F C 0.962 176.524 175.800 -0.397 0.000 1.100 99 F CA -0.365 57.344 58.000 -0.484 0.000 1.116 99 F CB 0.924 39.331 39.000 -0.988 0.000 1.166 99 F HN 0.581 nan 8.300 nan 0.000 0.511 100 E N 1.488 121.671 120.200 -0.028 0.000 2.481 100 E HA -0.125 4.225 4.350 -0.000 0.000 0.263 100 E C -0.702 175.942 176.600 0.073 0.000 0.992 100 E CA -0.216 56.195 56.400 0.018 0.000 0.938 100 E CB 0.469 30.185 29.700 0.027 0.000 0.933 100 E HN 0.556 nan 8.360 nan 0.000 0.453 101 D N 1.727 122.204 120.400 0.130 0.000 2.458 101 D HA 0.112 4.752 4.640 -0.000 0.000 0.243 101 D C 0.846 177.223 176.300 0.128 0.000 1.146 101 D CA 1.688 55.804 54.000 0.193 0.000 0.877 101 D CB 0.418 41.297 40.800 0.131 0.000 1.176 101 D HN 0.599 nan 8.370 nan 0.000 0.461 102 G N 3.284 112.169 108.800 0.143 0.000 2.217 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 102 G C 0.604 175.532 174.900 0.047 0.000 0.990 102 G CA 0.191 45.326 45.100 0.059 0.000 0.627 102 G HN 0.533 nan 8.290 nan 0.000 0.522 103 Q N -0.337 119.514 119.800 0.086 0.000 2.115 103 Q HA 0.337 4.676 4.340 -0.000 0.000 0.249 103 Q C -0.172 175.802 176.000 -0.043 0.000 0.830 103 Q CA -0.368 55.448 55.803 0.022 0.000 1.104 103 Q CB 0.444 29.200 28.738 0.031 0.000 1.207 103 Q HN 0.605 nan 8.270 nan 0.000 0.464 104 Y N 1.042 121.233 120.300 -0.181 0.000 2.357 104 Y HA 0.042 4.592 4.550 -0.000 0.000 0.340 104 Y C -1.008 174.581 175.900 -0.518 0.000 1.260 104 Y CA -1.390 56.430 58.100 -0.467 0.000 1.425 104 Y CB 0.319 38.575 38.460 -0.339 0.000 1.326 104 Y HN 0.037 nan 8.280 nan 0.000 0.580 105 P HA -0.258 nan 4.420 nan 0.000 0.217 105 P C 1.207 178.332 177.300 -0.291 0.000 1.148 105 P CA 1.972 64.907 63.100 -0.276 0.000 0.834 105 P CB 0.160 31.801 31.700 -0.099 0.000 0.783 106 E N -0.553 119.247 120.200 -0.668 0.000 2.118 106 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 106 E C 1.768 178.050 176.600 -0.531 0.000 0.992 106 E CA 1.282 56.958 56.400 -1.206 0.000 0.804 106 E CB -0.080 28.709 29.700 -1.519 0.000 0.741 106 E HN 0.217 nan 8.360 nan 0.000 0.458 107 Q N -0.670 118.922 119.800 -0.347 0.000 2.165 107 Q HA 0.008 4.347 4.340 -0.000 0.000 0.197 107 Q C 2.074 177.960 176.000 -0.190 0.000 0.952 107 Q CA 1.047 56.705 55.803 -0.242 0.000 0.848 107 Q CB 0.429 29.074 28.738 -0.154 0.000 0.931 107 Q HN 0.135 nan 8.270 nan 0.000 0.470 108 V N 0.697 120.524 119.914 -0.145 0.000 2.426 108 V HA -0.124 3.996 4.120 -0.000 0.000 0.242 108 V C 1.191 177.253 176.094 -0.053 0.000 1.036 108 V CA 1.673 63.920 62.300 -0.090 0.000 1.044 108 V CB -0.192 31.595 31.823 -0.060 0.000 0.688 108 V HN 0.313 nan 8.190 nan 0.000 0.462 109 D N -1.506 118.883 120.400 -0.018 0.000 2.240 109 D HA -0.087 4.553 4.640 -0.000 0.000 0.206 109 D C 1.668 178.080 176.300 0.187 0.000 0.963 109 D CA 0.768 54.815 54.000 0.079 0.000 0.863 109 D CB 0.271 41.139 40.800 0.114 0.000 0.973 109 D HN 0.632 nan 8.370 nan 0.000 0.501 110 W N 1.429 122.699 121.300 -0.050 0.000 2.816 110 W HA -0.074 4.586 4.660 0.000 0.000 0.302 110 W C 1.677 178.118 176.519 -0.130 0.000 1.063 110 W CA 0.012 57.337 57.345 -0.033 0.000 1.644 110 W CB -0.210 29.276 29.460 0.043 0.000 1.201 110 W HN -0.295 nan 8.180 nan 0.000 0.506 111 I N 2.364 122.451 120.570 -0.806 0.000 2.208 111 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 111 I C 2.794 178.609 176.117 -0.504 0.000 1.097 111 I CA 2.030 62.794 61.300 -0.893 0.000 1.363 111 I CB -2.358 35.255 38.000 -0.645 0.000 1.051 111 I HN 0.241 nan 8.210 nan 0.000 0.413 112 G N 0.129 108.753 108.800 -0.294 0.000 2.442 112 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.219 112 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.219 112 G C 1.626 176.443 174.900 -0.137 0.000 1.141 112 G CA 0.417 45.411 45.100 -0.176 0.000 0.763 112 G HN 0.474 nan 8.290 nan 0.000 0.554 113 Q N -0.475 119.253 119.800 -0.120 0.000 2.212 113 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 113 Q C 2.453 178.393 176.000 -0.100 0.000 0.950 113 Q CA 0.632 56.412 55.803 -0.038 0.000 0.863 113 Q CB -0.064 28.710 28.738 0.061 0.000 0.944 113 Q HN 0.446 nan 8.270 nan 0.000 0.465 114 K N 0.961 121.164 120.400 -0.328 0.000 2.063 114 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 114 K C 1.512 177.931 176.600 -0.303 0.000 1.048 114 K CA 1.340 57.325 56.287 -0.504 0.000 0.928 114 K CB 0.109 31.916 32.500 -1.155 0.000 0.713 114 K HN 0.118 nan 8.250 nan 0.000 0.442 115 N N 1.051 119.568 118.700 -0.305 0.000 2.120 115 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 115 N C 1.776 177.121 175.510 -0.275 0.000 1.024 115 N CA 1.230 54.125 53.050 -0.258 0.000 0.852 115 N CB -0.175 38.177 38.487 -0.225 0.000 1.003 115 N HN 0.358 nan 8.380 nan 0.000 0.424 116 Q N 0.171 119.864 119.800 -0.178 0.000 2.079 116 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 116 Q C 2.109 178.027 176.000 -0.136 0.000 0.974 116 Q CA 0.904 56.632 55.803 -0.125 0.000 0.840 116 Q CB -0.039 28.787 28.738 0.146 0.000 0.898 116 Q HN 0.387 nan 8.270 nan 0.000 0.430 117 I N 0.970 121.529 120.570 -0.018 0.000 2.163 117 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 117 I C 1.667 177.780 176.117 -0.006 0.000 1.081 117 I CA 1.076 62.414 61.300 0.063 0.000 1.353 117 I CB -0.287 37.833 38.000 0.200 0.000 1.054 117 I HN 0.127 nan 8.210 nan 0.000 0.407 118 D N 1.241 121.629 120.400 -0.020 0.000 2.106 118 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 118 D C 2.239 178.428 176.300 -0.184 0.000 0.997 118 D CA 1.819 55.781 54.000 -0.063 0.000 0.834 118 D CB -0.400 40.357 40.800 -0.070 0.000 0.956 118 D HN 0.370 nan 8.370 nan 0.000 0.448 119 A N 1.012 123.600 122.820 -0.386 0.000 1.883 119 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 119 A C 2.339 179.662 177.584 -0.435 0.000 1.186 119 A CA 2.697 54.377 52.037 -0.596 0.000 0.624 119 A CB -0.938 17.317 19.000 -1.242 0.000 0.822 119 A HN 0.255 nan 8.150 nan 0.000 0.444 120 A N -0.565 122.044 122.820 -0.352 0.000 1.902 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 120 A C 2.137 179.753 177.584 0.053 0.000 1.181 120 A CA 1.971 54.074 52.037 0.111 0.000 0.623 120 A CB -0.417 18.729 19.000 0.243 0.000 0.818 120 A HN 0.554 nan 8.150 nan 0.000 0.443 121 K N -0.620 119.778 120.400 -0.004 0.000 2.057 121 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 121 K C 1.807 178.403 176.600 -0.006 0.000 1.050 121 K CA 1.250 57.541 56.287 0.007 0.000 0.935 121 K CB -0.236 32.262 32.500 -0.003 0.000 0.715 121 K HN 0.291 nan 8.250 nan 0.000 0.439 122 V N 1.131 121.022 119.914 -0.038 0.000 2.490 122 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 122 V C 2.133 178.223 176.094 -0.006 0.000 1.061 122 V CA 1.984 64.265 62.300 -0.032 0.000 1.064 122 V CB -0.524 31.264 31.823 -0.059 0.000 0.670 122 V HN 0.340 nan 8.190 nan 0.000 0.461 123 A N -0.716 122.111 122.820 0.012 0.000 2.119 123 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 123 A C 1.986 179.599 177.584 0.048 0.000 1.152 123 A CA 1.249 53.315 52.037 0.047 0.000 0.708 123 A CB -0.297 18.770 19.000 0.112 0.000 0.805 123 A HN 1.198 nan 8.150 nan 0.000 0.460 124 G N -1.811 107.015 108.800 0.044 0.000 2.148 124 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.203 124 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.203 124 G C 0.314 175.248 174.900 0.056 0.000 0.993 124 G CA 0.044 45.170 45.100 0.042 0.000 0.661 124 G HN 1.024 nan 8.290 nan 0.000 0.518 125 V N 0.645 120.603 119.914 0.074 0.000 2.928 125 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 125 V C 1.528 177.675 176.094 0.088 0.000 1.105 125 V CA 1.796 64.150 62.300 0.089 0.000 1.223 125 V CB 0.927 32.820 31.823 0.116 0.000 0.930 125 V HN 0.439 nan 8.190 nan 0.000 0.499 126 K N 3.986 124.446 120.400 0.101 0.000 2.354 126 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 126 K C 0.291 176.991 176.600 0.167 0.000 1.045 126 K CA 0.212 56.560 56.287 0.102 0.000 1.026 126 K CB 0.391 32.940 32.500 0.081 0.000 0.866 126 K HN 0.848 nan 8.250 nan 0.000 0.530 127 H N -0.225 118.874 119.070 0.049 0.000 3.099 127 H HA 0.318 4.874 4.556 -0.000 0.000 0.342 127 H C -1.659 173.709 175.328 0.067 0.000 1.054 127 H CA -0.675 55.403 56.048 0.050 0.000 1.328 127 H CB 1.203 30.980 29.762 0.026 0.000 1.876 127 H HN -0.106 nan 8.280 nan 0.000 0.495 128 I N 5.714 126.416 120.570 0.219 0.000 2.378 128 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 128 I C -0.456 175.669 176.117 0.013 0.000 0.992 128 I CA -0.947 60.398 61.300 0.074 0.000 1.154 128 I CB 1.872 39.961 38.000 0.149 0.000 1.315 128 I HN 0.214 nan 8.210 nan 0.000 0.448 129 V N 6.974 126.818 119.914 -0.117 0.000 2.435 129 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 129 V C -0.300 175.794 176.094 0.000 0.000 1.030 129 V CA -0.737 61.523 62.300 -0.066 0.000 0.881 129 V CB 2.155 33.885 31.823 -0.155 0.000 0.983 129 V HN 0.476 nan 8.190 nan 0.000 0.445 130 V N 6.101 126.035 119.914 0.034 0.000 2.604 130 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 130 V C -0.517 175.572 176.094 -0.009 0.000 1.043 130 V CA -0.351 61.965 62.300 0.026 0.000 0.888 130 V CB 2.308 34.166 31.823 0.059 0.000 0.995 130 V HN 0.634 nan 8.190 nan 0.000 0.429 131 V N 7.145 127.052 119.914 -0.012 0.000 2.407 131 V HA 0.846 4.965 4.120 -0.000 0.000 0.278 131 V C 0.844 176.925 176.094 -0.023 0.000 1.037 131 V CA 0.795 63.077 62.300 -0.030 0.000 0.900 131 V CB 0.739 32.551 31.823 -0.017 0.000 0.983 131 V HN 1.115 nan 8.190 nan 0.000 0.459 132 G N 2.889 111.661 108.800 -0.047 0.000 3.195 132 G HA2 0.650 4.610 3.960 -0.000 0.000 0.217 132 G HA3 0.650 4.610 3.960 -0.000 0.000 0.217 132 G C -0.887 173.979 174.900 -0.057 0.000 1.166 132 G CA -0.274 44.803 45.100 -0.038 0.000 0.812 132 G HN 0.695 nan 8.290 nan 0.000 0.617 133 S N -0.749 114.910 115.700 -0.069 0.000 2.541 133 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 133 S C -0.141 174.397 174.600 -0.102 0.000 1.112 133 S CA -0.580 57.572 58.200 -0.079 0.000 0.925 133 S CB 1.146 64.296 63.200 -0.084 0.000 1.067 133 S HN 0.475 nan 8.310 nan 0.000 0.479 134 M N 2.924 122.470 119.600 -0.089 0.000 2.252 134 M HA 0.321 4.801 4.480 -0.000 0.000 0.333 134 M C 1.377 177.582 176.300 -0.159 0.000 1.111 134 M CA 1.574 56.822 55.300 -0.087 0.000 1.140 134 M CB 0.536 33.114 32.600 -0.037 0.000 1.538 134 M HN 1.120 nan 8.290 nan 0.000 0.448 135 G N 1.170 109.886 108.800 -0.140 0.000 2.672 135 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.197 135 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.197 135 G C 0.736 175.574 174.900 -0.104 0.000 0.995 135 G CA -0.109 44.862 45.100 -0.215 0.000 0.754 135 G HN 0.913 nan 8.290 nan 0.000 0.505 136 G N 0.894 109.637 108.800 -0.095 0.000 2.776 136 G HA2 0.229 4.189 3.960 -0.000 0.000 0.209 136 G HA3 0.229 4.189 3.960 -0.000 0.000 0.209 136 G C 1.589 176.472 174.900 -0.029 0.000 1.145 136 G CA 2.392 47.451 45.100 -0.067 0.000 0.791 136 G HN 1.195 nan 8.290 nan 0.000 0.530 137 T N -2.921 111.629 114.554 -0.008 0.000 3.067 137 T HA 0.082 4.432 4.350 -0.000 0.000 0.257 137 T C 0.956 175.670 174.700 0.023 0.000 1.105 137 T CA 0.038 62.145 62.100 0.012 0.000 1.104 137 T CB 0.079 68.958 68.868 0.017 0.000 0.925 137 T HN 0.251 nan 8.240 nan 0.000 0.498 138 N N 2.019 120.745 118.700 0.043 0.000 2.707 138 N HA 0.236 4.976 4.740 -0.000 0.000 0.235 138 N C -2.354 173.187 175.510 0.051 0.000 1.028 138 N CA -1.977 51.105 53.050 0.054 0.000 0.906 138 N CB 1.694 40.235 38.487 0.089 0.000 1.131 138 N HN -0.018 nan 8.380 nan 0.000 0.509 139 P HA -0.094 nan 4.420 nan 0.000 0.224 139 P C 0.202 177.509 177.300 0.010 0.000 1.142 139 P CA 1.032 64.123 63.100 -0.015 0.000 0.778 139 P CB 0.278 31.953 31.700 -0.043 0.000 0.764 140 D N -2.889 117.529 120.400 0.030 0.000 2.349 140 D HA -0.033 4.606 4.640 -0.000 0.000 0.214 140 D C 0.457 176.786 176.300 0.049 0.000 1.063 140 D CA 0.053 54.069 54.000 0.027 0.000 0.847 140 D CB -0.223 40.581 40.800 0.006 0.000 0.933 140 D HN 0.244 nan 8.370 nan 0.000 0.513 141 H N 1.573 120.640 119.070 -0.007 0.000 3.094 141 H HA -0.025 4.531 4.556 -0.000 0.000 0.320 141 H C -1.499 173.836 175.328 0.010 0.000 1.000 141 H CA -0.704 55.344 56.048 0.000 0.000 1.413 141 H CB 1.581 31.341 29.762 -0.003 0.000 1.405 141 H HN -0.100 nan 8.280 nan 0.000 0.586 142 P HA -0.165 nan 4.420 nan 0.000 0.217 142 P C 1.964 179.376 177.300 0.187 0.000 1.148 142 P CA 0.877 64.015 63.100 0.063 0.000 0.828 142 P CB 0.222 31.896 31.700 -0.043 0.000 0.783 143 L N -0.726 120.726 121.223 0.381 0.000 2.127 143 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 143 L C 1.800 178.764 176.870 0.156 0.000 1.089 143 L CA 1.414 56.371 54.840 0.195 0.000 0.757 143 L CB -0.832 41.274 42.059 0.077 0.000 0.899 143 L HN 0.098 nan 8.230 nan 0.000 0.434 144 N N 0.163 118.961 118.700 0.162 0.000 2.585 144 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 144 N C 1.235 176.842 175.510 0.163 0.000 1.102 144 N CA 0.811 53.945 53.050 0.140 0.000 0.920 144 N CB 0.106 38.649 38.487 0.094 0.000 0.963 144 N HN 0.363 nan 8.380 nan 0.000 0.447 145 K N 0.208 120.699 120.400 0.152 0.000 2.353 145 K HA 0.137 4.456 4.320 -0.000 0.000 0.195 145 K C 0.316 177.014 176.600 0.165 0.000 1.031 145 K CA -0.399 55.975 56.287 0.146 0.000 1.079 145 K CB 0.063 32.625 32.500 0.104 0.000 0.857 145 K HN 0.025 nan 8.250 nan 0.000 0.535 146 L N 1.907 123.229 121.223 0.164 0.000 2.562 146 L HA 0.114 4.454 4.340 -0.000 0.000 0.271 146 L C 1.012 178.030 176.870 0.246 0.000 1.167 146 L CA 1.171 56.091 54.840 0.133 0.000 0.917 146 L CB -0.361 41.727 42.059 0.049 0.000 1.187 146 L HN 0.656 nan 8.230 nan 0.000 0.482 147 G N 4.171 113.080 108.800 0.181 0.000 2.203 147 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.263 147 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.263 147 G C 0.902 176.077 174.900 0.458 0.000 1.012 147 G CA 0.687 45.938 45.100 0.251 0.000 0.749 147 G HN 1.169 nan 8.290 nan 0.000 0.512 148 N N -1.558 117.344 118.700 0.337 0.000 2.666 148 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 148 N C 1.502 177.246 175.510 0.390 0.000 1.118 148 N CA 1.306 54.537 53.050 0.303 0.000 0.722 148 N CB -1.143 37.485 38.487 0.235 0.000 1.050 148 N HN 1.118 nan 8.380 nan 0.000 0.550 149 G N 0.056 109.164 108.800 0.513 0.000 2.777 149 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.211 149 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.211 149 G C 0.724 175.836 174.900 0.354 0.000 1.149 149 G CA 0.627 45.999 45.100 0.454 0.000 0.785 149 G HN 0.518 nan 8.290 nan 0.000 0.536 150 N N -0.719 118.153 118.700 0.287 0.000 2.735 150 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 150 N C 1.157 176.783 175.510 0.193 0.000 1.083 150 N CA 0.624 53.780 53.050 0.176 0.000 0.703 150 N CB -1.399 37.129 38.487 0.068 0.000 1.005 150 N HN 0.464 nan 8.380 nan 0.000 0.550 151 I N -0.457 120.234 120.570 0.201 0.000 2.185 151 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 151 I C 1.627 177.812 176.117 0.113 0.000 1.088 151 I CA 1.399 62.800 61.300 0.168 0.000 1.347 151 I CB 0.079 38.176 38.000 0.162 0.000 1.041 151 I HN 0.195 nan 8.210 nan 0.000 0.415 152 L N -0.169 121.076 121.223 0.036 0.000 2.141 152 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 152 L C 2.314 179.155 176.870 -0.049 0.000 1.094 152 L CA 1.302 56.126 54.840 -0.027 0.000 0.763 152 L CB -0.977 41.026 42.059 -0.093 0.000 0.908 152 L HN 0.106 nan 8.230 nan 0.000 0.437 153 V N -2.177 117.666 119.914 -0.118 0.000 2.379 153 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 153 V C 2.194 178.116 176.094 -0.286 0.000 1.044 153 V CA 1.509 63.644 62.300 -0.274 0.000 1.036 153 V CB -0.711 30.826 31.823 -0.476 0.000 0.664 153 V HN 0.452 nan 8.190 nan 0.000 0.453 154 W N 0.421 121.700 121.300 -0.035 0.000 2.379 154 W HA -0.084 4.576 4.660 0.001 0.000 0.307 154 W C 2.589 179.129 176.519 0.035 0.000 1.200 154 W CA 0.895 58.231 57.345 -0.016 0.000 1.297 154 W CB -0.249 29.229 29.460 0.031 0.000 1.140 154 W HN 0.059 nan 8.180 nan 0.000 0.507 155 K N 0.335 120.876 120.400 0.236 0.000 2.074 155 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 155 K C 2.007 178.680 176.600 0.121 0.000 1.048 155 K CA 1.767 58.148 56.287 0.156 0.000 0.926 155 K CB -0.392 32.159 32.500 0.085 0.000 0.713 155 K HN 0.126 nan 8.250 nan 0.000 0.444 156 R N 1.552 122.088 120.500 0.060 0.000 2.115 156 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 156 R C 2.174 178.536 176.300 0.104 0.000 1.100 156 R CA 1.281 57.421 56.100 0.067 0.000 0.980 156 R CB 0.052 30.365 30.300 0.021 0.000 0.875 156 R HN 0.021 nan 8.270 nan 0.000 0.445 157 K N 0.033 120.426 120.400 -0.010 0.000 2.057 157 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 157 K C 1.861 178.469 176.600 0.014 0.000 1.049 157 K CA 1.453 57.644 56.287 -0.160 0.000 0.931 157 K CB -0.138 32.080 32.500 -0.470 0.000 0.714 157 K HN 0.256 nan 8.250 nan 0.000 0.440 158 A N 1.345 124.325 122.820 0.266 0.000 1.902 158 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 158 A C 1.817 179.596 177.584 0.325 0.000 1.181 158 A CA 1.649 53.956 52.037 0.451 0.000 0.623 158 A CB -0.463 18.773 19.000 0.394 0.000 0.818 158 A HN 0.464 nan 8.150 nan 0.000 0.443 159 E N -0.903 119.441 120.200 0.240 0.000 2.058 159 E HA -0.299 4.050 4.350 -0.000 0.000 0.194 159 E C 2.261 179.058 176.600 0.327 0.000 0.997 159 E CA 1.572 58.110 56.400 0.231 0.000 0.801 159 E CB -0.176 29.615 29.700 0.151 0.000 0.746 159 E HN 0.675 nan 8.360 nan 0.000 0.450 160 Q N 0.337 120.342 119.800 0.342 0.000 2.030 160 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 160 Q C 1.838 177.838 176.000 -0.000 0.000 0.986 160 Q CA 1.672 57.480 55.803 0.009 0.000 0.843 160 Q CB -0.601 28.031 28.738 -0.177 0.000 0.904 160 Q HN 0.435 nan 8.270 nan 0.000 0.420 161 Y N -0.215 120.091 120.300 0.011 0.000 2.069 161 Y HA -0.354 4.195 4.550 -0.000 0.000 0.278 161 Y C 1.957 177.866 175.900 0.015 0.000 1.175 161 Y CA 1.909 60.060 58.100 0.085 0.000 1.134 161 Y CB -0.447 38.212 38.460 0.331 0.000 0.965 161 Y HN 0.341 nan 8.280 nan 0.000 0.498 162 L N 0.533 121.825 121.223 0.116 0.000 1.989 162 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 162 L C 2.525 179.184 176.870 -0.351 0.000 1.071 162 L CA 2.292 57.093 54.840 -0.065 0.000 0.749 162 L CB -1.469 40.600 42.059 0.016 0.000 0.890 162 L HN 0.306 nan 8.230 nan 0.000 0.431 163 A N -0.862 121.652 122.820 -0.510 0.000 1.917 163 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 163 A C 1.890 179.265 177.584 -0.349 0.000 1.182 163 A CA 2.170 53.730 52.037 -0.795 0.000 0.633 163 A CB -0.924 17.852 19.000 -0.372 0.000 0.819 163 A HN 0.610 nan 8.150 nan 0.000 0.448 164 D N -0.450 119.795 120.400 -0.257 0.000 2.349 164 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 164 D C 2.089 178.263 176.300 -0.209 0.000 1.029 164 D CA 1.025 54.910 54.000 -0.191 0.000 0.879 164 D CB -0.147 40.545 40.800 -0.180 0.000 0.906 164 D HN 0.606 nan 8.370 nan 0.000 0.528 165 S N -0.400 115.144 115.700 -0.260 0.000 2.474 165 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 165 S C 1.939 176.468 174.600 -0.118 0.000 0.997 165 S CA 1.124 59.162 58.200 -0.270 0.000 0.949 165 S CB -0.149 62.896 63.200 -0.258 0.000 0.766 165 S HN 0.306 nan 8.310 nan 0.000 0.517 166 G N 0.037 108.813 108.800 -0.040 0.000 2.225 166 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 166 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 166 G C 0.219 175.155 174.900 0.059 0.000 0.988 166 G CA 0.354 45.463 45.100 0.014 0.000 0.625 166 G HN 0.682 nan 8.290 nan 0.000 0.527 167 T N 3.302 117.905 114.554 0.081 0.000 2.845 167 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 167 T C -2.222 172.610 174.700 0.221 0.000 0.980 167 T CA -0.789 61.383 62.100 0.120 0.000 1.071 167 T CB 1.903 70.835 68.868 0.106 0.000 0.941 167 T HN 0.055 nan 8.240 nan 0.000 0.487 168 P HA 0.147 nan 4.420 nan 0.000 0.264 168 P C -1.175 176.278 177.300 0.255 0.000 1.183 168 P CA 0.077 63.219 63.100 0.071 0.000 0.763 168 P CB 0.048 31.686 31.700 -0.104 0.000 0.807 169 Y N -1.005 119.385 120.300 0.150 0.000 2.588 169 Y HA 0.801 5.350 4.550 -0.001 0.000 0.343 169 Y C -0.979 175.059 175.900 0.229 0.000 1.065 169 Y CA -1.096 57.139 58.100 0.226 0.000 1.038 169 Y CB 0.956 39.505 38.460 0.147 0.000 1.297 169 Y HN 0.119 nan 8.280 nan 0.000 0.467 170 T N 3.653 118.416 114.554 0.349 0.000 2.879 170 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 170 T C -0.916 173.909 174.700 0.208 0.000 0.993 170 T CA -0.412 61.835 62.100 0.244 0.000 0.975 170 T CB 1.002 69.998 68.868 0.213 0.000 0.981 170 T HN 0.607 nan 8.240 nan 0.000 0.439 171 I N 3.735 124.392 120.570 0.146 0.000 2.355 171 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 171 I C -0.467 175.451 176.117 -0.332 0.000 0.999 171 I CA -0.614 60.673 61.300 -0.022 0.000 1.163 171 I CB 1.116 39.127 38.000 0.018 0.000 1.316 171 I HN 0.509 nan 8.210 nan 0.000 0.454 172 I N 6.757 127.125 120.570 -0.338 0.000 2.330 172 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 172 I C 0.111 176.039 176.117 -0.316 0.000 1.025 172 I CA -0.550 60.420 61.300 -0.549 0.000 1.197 172 I CB 0.738 38.565 38.000 -0.290 0.000 1.358 172 I HN 0.430 nan 8.210 nan 0.000 0.467 173 R N 5.351 125.651 120.500 -0.334 0.000 2.408 173 R HA 0.488 4.828 4.340 -0.000 0.000 0.308 173 R C 0.159 176.399 176.300 -0.099 0.000 1.210 173 R CA -0.286 55.709 56.100 -0.174 0.000 1.115 173 R CB 0.725 30.929 30.300 -0.159 0.000 1.127 173 R HN 0.709 nan 8.270 nan 0.000 0.523 174 A N 1.907 124.687 122.820 -0.068 0.000 2.386 174 A HA 0.498 4.818 4.320 -0.000 0.000 0.248 174 A C 0.772 178.346 177.584 -0.017 0.000 1.082 174 A CA -0.055 51.969 52.037 -0.022 0.000 0.789 174 A CB 0.457 19.451 19.000 -0.011 0.000 1.025 174 A HN 0.699 nan 8.150 nan 0.000 0.490 175 G N 0.025 108.828 108.800 0.006 0.000 2.508 175 G HA2 0.478 4.438 3.960 -0.000 0.000 0.278 175 G HA3 0.478 4.438 3.960 -0.000 0.000 0.278 175 G C 0.654 175.557 174.900 0.005 0.000 1.389 175 G CA -0.183 44.921 45.100 0.007 0.000 1.050 175 G HN 1.387 nan 8.290 nan 0.000 0.522 176 G N -1.028 107.778 108.800 0.009 0.000 2.150 176 G HA2 0.298 4.258 3.960 -0.000 0.000 0.250 176 G HA3 0.298 4.258 3.960 -0.000 0.000 0.250 176 G C -0.203 174.701 174.900 0.006 0.000 1.179 176 G CA -0.218 44.885 45.100 0.005 0.000 0.934 176 G HN 0.285 nan 8.290 nan 0.000 0.453 177 L N 2.366 123.589 121.223 0.001 0.000 2.349 177 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 177 L C 0.585 177.459 176.870 0.006 0.000 1.115 177 L CA 0.107 54.950 54.840 0.006 0.000 0.820 177 L CB 1.233 43.293 42.059 0.002 0.000 1.135 177 L HN 0.348 nan 8.230 nan 0.000 0.445 178 L N 2.831 124.061 121.223 0.012 0.000 2.342 178 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 178 L C 0.087 176.965 176.870 0.013 0.000 1.008 178 L CA -0.683 54.164 54.840 0.012 0.000 0.818 178 L CB 1.837 43.905 42.059 0.015 0.000 1.296 178 L HN 0.468 nan 8.230 nan 0.000 0.427 179 D N 1.582 121.989 120.400 0.012 0.000 2.538 179 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 179 D C -0.013 176.296 176.300 0.015 0.000 1.191 179 D CA 0.132 54.140 54.000 0.013 0.000 0.828 179 D CB 0.346 41.152 40.800 0.011 0.000 0.981 179 D HN 0.246 nan 8.370 nan 0.000 0.490 180 K N 0.723 121.133 120.400 0.017 0.000 2.095 180 K HA 0.201 4.520 4.320 -0.000 0.000 0.252 180 K C 0.410 177.023 176.600 0.021 0.000 0.977 180 K CA -0.723 55.575 56.287 0.017 0.000 0.900 180 K CB 1.384 33.894 32.500 0.017 0.000 1.060 180 K HN 0.024 nan 8.250 nan 0.000 0.449 181 E N 0.417 120.630 120.200 0.021 0.000 2.829 181 E HA -0.058 4.292 4.350 -0.000 0.000 0.264 181 E C -0.098 176.520 176.600 0.030 0.000 0.922 181 E CA 0.471 56.886 56.400 0.024 0.000 0.960 181 E CB 0.313 30.026 29.700 0.022 0.000 0.918 181 E HN 0.613 nan 8.360 nan 0.000 0.497 182 G N 2.118 110.939 108.800 0.035 0.000 2.437 182 G HA2 0.510 4.469 3.960 -0.000 0.000 0.319 182 G HA3 0.510 4.469 3.960 -0.000 0.000 0.319 182 G C 0.697 175.628 174.900 0.053 0.000 1.158 182 G CA -0.265 44.864 45.100 0.047 0.000 0.899 182 G HN 1.091 nan 8.290 nan 0.000 0.502 183 G N -1.396 107.446 108.800 0.070 0.000 2.176 183 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.253 183 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.253 183 G C 0.911 175.843 174.900 0.053 0.000 0.979 183 G CA 1.029 46.176 45.100 0.079 0.000 0.641 183 G HN 2.002 nan 8.290 nan 0.000 0.530 184 V N -2.494 117.443 119.914 0.038 0.000 3.319 184 V HA 0.644 4.764 4.120 -0.000 0.000 0.317 184 V C 0.697 176.799 176.094 0.013 0.000 1.411 184 V CA 0.171 62.484 62.300 0.023 0.000 1.112 184 V CB -0.354 31.481 31.823 0.020 0.000 1.031 184 V HN 0.445 nan 8.190 nan 0.000 0.448 185 R N 0.590 121.099 120.500 0.014 0.000 2.837 185 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 185 R C -0.755 175.536 176.300 -0.016 0.000 0.993 185 R CA -0.658 55.443 56.100 0.002 0.000 0.931 185 R CB 2.227 32.533 30.300 0.011 0.000 1.206 185 R HN 0.431 nan 8.270 nan 0.000 0.474 186 E N 2.906 123.088 120.200 -0.030 0.000 2.257 186 E HA 0.121 4.471 4.350 -0.000 0.000 0.278 186 E C -0.780 175.793 176.600 -0.046 0.000 1.049 186 E CA -0.303 56.063 56.400 -0.057 0.000 0.876 186 E CB 0.588 30.252 29.700 -0.060 0.000 1.035 186 E HN 0.338 nan 8.360 nan 0.000 0.419 187 L N 5.310 126.495 121.223 -0.064 0.000 2.371 187 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 187 L C -0.099 176.735 176.870 -0.060 0.000 1.124 187 L CA -0.575 54.244 54.840 -0.036 0.000 0.816 187 L CB 0.556 42.609 42.059 -0.011 0.000 1.129 187 L HN 0.519 nan 8.230 nan 0.000 0.448 188 L N 3.559 124.771 121.223 -0.018 0.000 2.329 188 L HA 0.574 4.914 4.340 -0.000 0.000 0.279 188 L C -0.554 176.325 176.870 0.014 0.000 1.014 188 L CA -0.736 54.091 54.840 -0.021 0.000 0.814 188 L CB 2.233 44.290 42.059 -0.003 0.000 1.257 188 L HN 0.257 nan 8.230 nan 0.000 0.424 189 V N 2.169 122.068 119.914 -0.025 0.000 2.409 189 V HA 0.802 4.922 4.120 -0.000 0.000 0.291 189 V C 0.356 176.471 176.094 0.036 0.000 1.020 189 V CA -0.101 62.198 62.300 -0.001 0.000 0.848 189 V CB 1.468 33.164 31.823 -0.212 0.000 0.990 189 V HN 0.952 nan 8.190 nan 0.000 0.430 190 G N 4.077 112.950 108.800 0.122 0.000 3.135 190 G HA2 0.717 4.677 3.960 -0.000 0.000 0.278 190 G HA3 0.717 4.677 3.960 -0.000 0.000 0.278 190 G C -1.357 173.611 174.900 0.114 0.000 1.302 190 G CA -0.635 44.518 45.100 0.089 0.000 0.880 190 G HN 0.560 nan 8.290 nan 0.000 0.574 191 K N 0.113 120.556 120.400 0.072 0.000 2.553 191 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 191 K C -1.236 175.387 176.600 0.037 0.000 0.953 191 K CA -0.489 55.835 56.287 0.061 0.000 0.800 191 K CB 1.356 33.889 32.500 0.056 0.000 1.243 191 K HN 0.427 nan 8.250 nan 0.000 0.435 192 D N 3.928 124.340 120.400 0.020 0.000 2.708 192 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 192 D C -0.572 175.738 176.300 0.017 0.000 1.146 192 D CA 1.766 55.772 54.000 0.011 0.000 0.662 192 D CB -0.816 39.996 40.800 0.021 0.000 1.059 192 D HN 0.932 nan 8.370 nan 0.000 0.428 193 D N -2.042 118.368 120.400 0.017 0.000 2.946 193 D HA -0.226 4.414 4.640 -0.000 0.000 0.202 193 D C 1.302 177.621 176.300 0.032 0.000 1.068 193 D CA 1.423 55.440 54.000 0.027 0.000 1.011 193 D CB -1.127 39.695 40.800 0.037 0.000 1.105 193 D HN 0.590 nan 8.370 nan 0.000 0.425 194 E N 0.084 120.301 120.200 0.028 0.000 2.136 194 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 194 E C 2.010 178.625 176.600 0.025 0.000 1.019 194 E CA 1.363 57.778 56.400 0.025 0.000 0.819 194 E CB -0.169 29.545 29.700 0.023 0.000 0.739 194 E HN 0.319 nan 8.360 nan 0.000 0.458 195 L N 0.456 121.697 121.223 0.029 0.000 2.349 195 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 195 L C 2.093 178.980 176.870 0.029 0.000 1.130 195 L CA 1.236 56.093 54.840 0.028 0.000 0.791 195 L CB -0.493 41.586 42.059 0.033 0.000 0.918 195 L HN 0.156 nan 8.230 nan 0.000 0.444 196 L N -1.414 119.829 121.223 0.034 0.000 2.240 196 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 196 L C 2.164 179.052 176.870 0.030 0.000 1.106 196 L CA 0.526 55.391 54.840 0.042 0.000 0.793 196 L CB -0.221 41.878 42.059 0.066 0.000 0.927 196 L HN 0.265 nan 8.230 nan 0.000 0.446 197 Q N -0.408 119.406 119.800 0.023 0.000 2.515 197 Q HA -0.051 4.289 4.340 -0.000 0.000 0.212 197 Q C 0.986 176.994 176.000 0.012 0.000 0.970 197 Q CA 0.753 56.565 55.803 0.015 0.000 0.941 197 Q CB -0.055 28.691 28.738 0.013 0.000 0.998 197 Q HN 0.539 nan 8.270 nan 0.000 0.518 198 T N -3.594 110.969 114.554 0.014 0.000 2.876 198 T HA 0.244 4.594 4.350 -0.000 0.000 0.277 198 T C 0.139 174.846 174.700 0.012 0.000 0.997 198 T CA -0.867 61.240 62.100 0.011 0.000 0.966 198 T CB 1.253 70.127 68.868 0.010 0.000 1.312 198 T HN -0.146 nan 8.240 nan 0.000 0.598 199 D N 0.594 120.999 120.400 0.009 0.000 2.593 199 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 199 D C 0.041 176.347 176.300 0.009 0.000 1.257 199 D CA 0.030 54.035 54.000 0.009 0.000 0.828 199 D CB 0.399 41.203 40.800 0.007 0.000 1.049 199 D HN 0.758 nan 8.370 nan 0.000 0.490 200 T N -1.286 113.274 114.554 0.011 0.000 3.444 200 T HA 0.236 4.586 4.350 -0.000 0.000 0.265 200 T C 0.699 175.409 174.700 0.017 0.000 1.537 200 T CA -0.711 61.395 62.100 0.011 0.000 1.530 200 T CB 0.119 68.991 68.868 0.006 0.000 0.958 200 T HN 0.066 nan 8.240 nan 0.000 0.684 201 K N -0.344 120.068 120.400 0.019 0.000 2.469 201 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 201 K C 0.409 177.023 176.600 0.024 0.000 1.047 201 K CA -0.491 55.811 56.287 0.025 0.000 1.072 201 K CB 0.423 32.939 32.500 0.027 0.000 0.863 201 K HN 0.450 nan 8.250 nan 0.000 0.530 202 T N -2.119 112.448 114.554 0.022 0.000 2.910 202 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 202 T C -0.687 174.028 174.700 0.025 0.000 1.050 202 T CA -0.831 61.282 62.100 0.021 0.000 1.011 202 T CB 2.141 71.019 68.868 0.017 0.000 1.195 202 T HN 0.021 nan 8.240 nan 0.000 0.540 203 V N 1.105 121.035 119.914 0.026 0.000 2.903 203 V HA 0.521 4.640 4.120 -0.000 0.000 0.289 203 V C -3.102 173.011 176.094 0.031 0.000 1.355 203 V CA -1.905 60.415 62.300 0.034 0.000 0.953 203 V CB 2.478 34.329 31.823 0.047 0.000 1.102 203 V HN 0.864 nan 8.190 nan 0.000 0.435 204 P HA 0.339 nan 4.420 nan 0.000 0.271 204 P C 0.557 177.878 177.300 0.035 0.000 1.216 204 P CA 0.007 63.126 63.100 0.031 0.000 0.776 204 P CB 0.530 32.250 31.700 0.033 0.000 0.881 205 R N 2.812 123.328 120.500 0.027 0.000 2.119 205 R HA -0.245 4.095 4.340 -0.000 0.000 0.246 205 R C 2.031 178.350 176.300 0.032 0.000 1.146 205 R CA 2.215 58.331 56.100 0.026 0.000 0.962 205 R CB -1.103 29.209 30.300 0.020 0.000 0.863 205 R HN 0.538 nan 8.270 nan 0.000 0.442 206 A N 1.101 123.941 122.820 0.033 0.000 1.972 206 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 206 A C 1.664 179.276 177.584 0.047 0.000 1.169 206 A CA 1.687 53.745 52.037 0.036 0.000 0.635 206 A CB -0.311 18.710 19.000 0.035 0.000 0.810 206 A HN 0.223 nan 8.150 nan 0.000 0.446 207 D N -0.393 120.043 120.400 0.059 0.000 2.149 207 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 207 D C 2.096 178.452 176.300 0.094 0.000 0.972 207 D CA 1.322 55.373 54.000 0.086 0.000 0.835 207 D CB -0.122 40.732 40.800 0.089 0.000 0.966 207 D HN 0.224 nan 8.370 nan 0.000 0.476 208 V N 1.730 121.690 119.914 0.076 0.000 2.343 208 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 208 V C 2.612 178.744 176.094 0.062 0.000 1.051 208 V CA 1.767 64.114 62.300 0.078 0.000 1.036 208 V CB -0.732 31.120 31.823 0.049 0.000 0.654 208 V HN 0.154 nan 8.190 nan 0.000 0.451 209 A N -0.004 122.839 122.820 0.039 0.000 1.908 209 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 209 A C 2.199 179.783 177.584 0.001 0.000 1.181 209 A CA 2.293 54.339 52.037 0.015 0.000 0.627 209 A CB -0.539 18.468 19.000 0.011 0.000 0.818 209 A HN 0.577 nan 8.150 nan 0.000 0.445 210 E N -0.196 120.010 120.200 0.010 0.000 2.106 210 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 210 E C 1.789 178.341 176.600 -0.080 0.000 0.984 210 E CA 1.402 57.775 56.400 -0.045 0.000 0.806 210 E CB -0.376 29.315 29.700 -0.015 0.000 0.750 210 E HN 0.249 nan 8.360 nan 0.000 0.458 211 V N -0.068 119.873 119.914 0.046 0.000 2.343 211 V HA -0.346 3.773 4.120 -0.000 0.000 0.247 211 V C 2.497 178.727 176.094 0.226 0.000 1.051 211 V CA 1.769 64.178 62.300 0.183 0.000 1.036 211 V CB -0.591 31.422 31.823 0.316 0.000 0.654 211 V HN 0.490 nan 8.190 nan 0.000 0.451 212 C N -0.200 119.167 119.300 0.111 0.000 2.429 212 C HA -0.143 4.316 4.460 -0.000 0.000 0.277 212 C C 2.607 177.588 174.990 -0.016 0.000 1.262 212 C CA 0.528 59.572 59.018 0.045 0.000 1.733 212 C CB -0.975 26.754 27.740 -0.019 0.000 2.010 212 C HN 0.471 nan 8.230 nan 0.000 0.483 213 I N 0.743 121.278 120.570 -0.059 0.000 2.179 213 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 213 I C 2.631 178.766 176.117 0.029 0.000 1.088 213 I CA 1.641 62.869 61.300 -0.119 0.000 1.357 213 I CB -1.520 36.415 38.000 -0.108 0.000 1.051 213 I HN 0.440 nan 8.210 nan 0.000 0.409 214 Q N 0.604 120.444 119.800 0.066 0.000 2.170 214 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 214 Q C 2.393 178.666 176.000 0.454 0.000 0.976 214 Q CA 1.625 57.589 55.803 0.269 0.000 0.858 214 Q CB -0.483 28.244 28.738 -0.018 0.000 0.907 214 Q HN 0.543 nan 8.270 nan 0.000 0.433 215 A N 0.949 123.933 122.820 0.275 0.000 1.972 215 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 215 A C 2.162 179.793 177.584 0.079 0.000 1.169 215 A CA 0.974 52.942 52.037 -0.116 0.000 0.635 215 A CB -0.652 18.331 19.000 -0.027 0.000 0.810 215 A HN 0.333 nan 8.150 nan 0.000 0.446 216 L N -1.101 120.180 121.223 0.097 0.000 2.362 216 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 216 L C 1.836 178.801 176.870 0.158 0.000 1.134 216 L CA 0.263 55.197 54.840 0.157 0.000 0.807 216 L CB -0.294 41.818 42.059 0.089 0.000 0.927 216 L HN 0.272 nan 8.230 nan 0.000 0.447 217 L N -1.511 119.743 121.223 0.053 0.000 2.463 217 L HA 0.192 4.532 4.340 -0.000 0.000 0.219 217 L C 0.203 176.758 176.870 -0.526 0.000 1.088 217 L CA 0.827 55.508 54.840 -0.265 0.000 0.849 217 L CB -0.180 41.609 42.059 -0.450 0.000 1.012 217 L HN -0.060 nan 8.230 nan 0.000 0.468 218 F N -0.450 119.532 119.950 0.053 0.000 2.467 218 F HA 0.309 4.836 4.527 0.001 0.000 0.336 218 F C 1.639 177.397 175.800 -0.070 0.000 1.123 218 F CA -0.641 57.379 58.000 0.032 0.000 0.964 218 F CB 1.174 40.275 39.000 0.169 0.000 1.136 218 F HN -0.146 nan 8.300 nan 0.000 0.447 219 E N 1.843 122.100 120.200 0.096 0.000 2.171 219 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 219 E C 1.413 178.004 176.600 -0.014 0.000 0.997 219 E CA 1.420 57.817 56.400 -0.005 0.000 0.810 219 E CB 0.115 29.818 29.700 0.004 0.000 0.738 219 E HN 0.728 nan 8.360 nan 0.000 0.467 220 E N 0.141 120.389 120.200 0.079 0.000 2.401 220 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 220 E C 1.559 178.151 176.600 -0.013 0.000 1.023 220 E CA 0.825 57.265 56.400 0.068 0.000 0.859 220 E CB -0.104 29.685 29.700 0.148 0.000 0.780 220 E HN 0.233 nan 8.360 nan 0.000 0.523 221 A N 0.455 123.145 122.820 -0.216 0.000 2.208 221 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 221 A C 0.667 178.118 177.584 -0.221 0.000 1.161 221 A CA 0.185 51.937 52.037 -0.475 0.000 0.782 221 A CB 0.055 18.406 19.000 -1.081 0.000 0.816 221 A HN -0.010 nan 8.150 nan 0.000 0.477 222 K N 0.487 120.747 120.400 -0.234 0.000 2.218 222 K HA 0.294 4.613 4.320 -0.000 0.000 0.276 222 K C -0.476 175.934 176.600 -0.316 0.000 1.022 222 K CA -0.264 55.828 56.287 -0.325 0.000 0.946 222 K CB 0.317 32.590 32.500 -0.378 0.000 1.000 222 K HN 0.460 nan 8.250 nan 0.000 0.468 223 N N 1.551 119.909 118.700 -0.570 0.000 2.740 223 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 223 N C -1.340 173.889 175.510 -0.468 0.000 1.062 223 N CA 0.623 53.137 53.050 -0.893 0.000 0.704 223 N CB -0.346 37.896 38.487 -0.408 0.000 0.968 223 N HN 0.342 nan 8.380 nan 0.000 0.547 224 K N 0.468 120.698 120.400 -0.283 0.000 2.371 224 K HA 0.793 5.113 4.320 -0.000 0.000 0.251 224 K C -0.561 176.194 176.600 0.259 0.000 0.934 224 K CA -0.562 55.782 56.287 0.096 0.000 0.798 224 K CB 2.201 34.829 32.500 0.212 0.000 1.204 224 K HN 0.154 nan 8.250 nan 0.000 0.427 225 A N 3.065 126.060 122.820 0.293 0.000 2.343 225 A HA 0.857 5.177 4.320 -0.000 0.000 0.316 225 A C -1.029 176.689 177.584 0.223 0.000 1.104 225 A CA -0.709 51.428 52.037 0.166 0.000 0.768 225 A CB 0.343 19.368 19.000 0.040 0.000 1.213 225 A HN 0.639 nan 8.150 nan 0.000 0.456 226 F N -0.225 119.755 119.950 0.050 0.000 2.662 226 F HA 0.744 5.270 4.527 -0.001 0.000 0.312 226 F C -1.110 174.703 175.800 0.022 0.000 1.113 226 F CA -1.262 56.761 58.000 0.039 0.000 0.951 226 F CB 0.963 40.008 39.000 0.075 0.000 1.344 226 F HN 0.342 nan 8.300 nan 0.000 0.462 227 D N 1.504 122.020 120.400 0.192 0.000 2.229 227 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 227 D C -1.281 175.167 176.300 0.247 0.000 1.027 227 D CA -0.115 53.938 54.000 0.088 0.000 0.923 227 D CB 2.365 43.205 40.800 0.067 0.000 1.174 227 D HN 0.629 nan 8.370 nan 0.000 0.443 228 L N 1.036 122.350 121.223 0.152 0.000 2.372 228 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 228 L C -0.114 176.818 176.870 0.104 0.000 0.988 228 L CA -0.120 54.840 54.840 0.199 0.000 0.833 228 L CB 1.466 43.672 42.059 0.246 0.000 1.236 228 L HN 0.425 nan 8.230 nan 0.000 0.410 229 G N 2.122 110.973 108.800 0.085 0.000 3.108 229 G HA2 0.799 4.759 3.960 -0.000 0.000 0.268 229 G HA3 0.799 4.759 3.960 -0.000 0.000 0.268 229 G C -1.260 173.665 174.900 0.042 0.000 1.361 229 G CA -0.031 45.100 45.100 0.053 0.000 1.047 229 G HN 0.817 nan 8.290 nan 0.000 0.540 230 S N -1.503 114.214 115.700 0.028 0.000 2.638 230 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 230 S C -1.153 173.451 174.600 0.008 0.000 1.157 230 S CA -0.956 57.254 58.200 0.017 0.000 0.826 230 S CB 2.199 65.413 63.200 0.023 0.000 1.139 230 S HN 0.542 nan 8.310 nan 0.000 0.474 231 K N 1.217 121.617 120.400 -0.000 0.000 2.156 231 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 231 K C -2.666 173.935 176.600 0.001 0.000 0.950 231 K CA -2.384 53.901 56.287 -0.003 0.000 0.849 231 K CB 1.187 33.680 32.500 -0.012 0.000 1.100 231 K HN 0.463 nan 8.250 nan 0.000 0.434 232 P HA -0.090 nan 4.420 nan 0.000 0.270 232 P C -0.415 176.887 177.300 0.003 0.000 1.227 232 P CA 0.164 63.266 63.100 0.004 0.000 0.788 232 P CB 0.292 31.994 31.700 0.003 0.000 0.926 233 E N 0.176 120.379 120.200 0.005 0.000 2.330 233 E HA 0.186 4.536 4.350 -0.000 0.000 0.210 233 E C 1.026 177.628 176.600 0.003 0.000 1.256 233 E CA -0.186 56.217 56.400 0.006 0.000 1.346 233 E CB -0.984 28.722 29.700 0.009 0.000 1.308 233 E HN 0.541 nan 8.360 nan 0.000 0.441 234 G N 0.441 109.241 108.800 0.001 0.000 2.826 234 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.197 234 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.197 234 G C 0.626 175.524 174.900 -0.004 0.000 1.072 234 G CA 0.422 45.522 45.100 -0.001 0.000 0.733 234 G HN 0.345 nan 8.290 nan 0.000 0.674 235 T N -0.397 114.154 114.554 -0.006 0.000 2.816 235 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 235 T C 1.063 175.754 174.700 -0.015 0.000 0.993 235 T CA 1.054 63.148 62.100 -0.010 0.000 0.994 235 T CB 0.942 69.805 68.868 -0.009 0.000 1.025 235 T HN 0.822 nan 8.240 nan 0.000 0.529 236 S N 0.207 115.896 115.700 -0.019 0.000 3.366 236 S HA -0.202 4.268 4.470 -0.000 0.000 0.625 236 S C 0.198 174.781 174.600 -0.028 0.000 2.797 236 S CA 1.430 59.614 58.200 -0.027 0.000 3.953 236 S CB -1.758 61.422 63.200 -0.033 0.000 0.301 236 S HN 1.520 nan 8.310 nan 0.000 1.237 237 T N 2.352 116.884 114.554 -0.038 0.000 2.900 237 T HA 0.672 5.022 4.350 -0.000 0.000 0.303 237 T C -3.195 171.475 174.700 -0.049 0.000 1.142 237 T CA -1.305 60.772 62.100 -0.038 0.000 1.007 237 T CB 1.452 70.295 68.868 -0.041 0.000 1.156 237 T HN 0.409 nan 8.240 nan 0.000 0.490 238 P HA 0.183 nan 4.420 nan 0.000 0.264 238 P C -0.407 176.836 177.300 -0.095 0.000 1.193 238 P CA 0.000 63.074 63.100 -0.043 0.000 0.763 238 P CB 0.061 31.754 31.700 -0.011 0.000 0.810 239 T N 4.745 119.212 114.554 -0.145 0.000 2.831 239 T HA 0.013 4.363 4.350 -0.000 0.000 0.291 239 T C 1.251 175.730 174.700 -0.368 0.000 0.981 239 T CA 0.322 62.234 62.100 -0.313 0.000 1.174 239 T CB 0.200 68.817 68.868 -0.417 0.000 0.929 239 T HN 0.351 nan 8.240 nan 0.000 0.532 240 K N 1.476 121.648 120.400 -0.380 0.000 2.474 240 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 240 K C 0.180 176.602 176.600 -0.298 0.000 1.248 240 K CA -0.036 56.116 56.287 -0.225 0.000 0.946 240 K CB 0.611 33.068 32.500 -0.072 0.000 1.102 240 K HN 0.418 nan 8.250 nan 0.000 0.541 241 D N 0.835 120.980 120.400 -0.425 0.000 2.524 241 D HA 0.151 4.791 4.640 -0.000 0.000 0.222 241 D C 0.435 176.416 176.300 -0.531 0.000 1.142 241 D CA -0.384 53.414 54.000 -0.336 0.000 0.973 241 D CB -0.212 40.449 40.800 -0.232 0.000 1.025 241 D HN -0.144 nan 8.370 nan 0.000 0.519 242 F N 1.646 121.365 119.950 -0.384 0.000 2.259 242 F HA 0.028 4.556 4.527 0.000 0.000 0.298 242 F C 2.417 177.734 175.800 -0.805 0.000 1.088 242 F CA 0.524 58.162 58.000 -0.603 0.000 1.358 242 F CB -0.015 38.779 39.000 -0.343 0.000 1.040 242 F HN 0.245 nan 8.300 nan 0.000 0.505 243 K N 0.778 120.618 120.400 -0.933 0.000 2.044 243 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 243 K C 2.269 178.710 176.600 -0.266 0.000 1.049 243 K CA 1.516 57.436 56.287 -0.612 0.000 0.927 243 K CB -0.367 31.910 32.500 -0.373 0.000 0.713 243 K HN 0.191 nan 8.250 nan 0.000 0.443 244 A N 0.797 123.451 122.820 -0.277 0.000 1.902 244 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 244 A C 2.067 179.496 177.584 -0.258 0.000 1.181 244 A CA 1.418 53.328 52.037 -0.212 0.000 0.623 244 A CB -0.643 18.237 19.000 -0.199 0.000 0.818 244 A HN 0.388 nan 8.150 nan 0.000 0.443 245 L N -1.490 119.491 121.223 -0.403 0.000 2.012 245 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 245 L C 2.147 178.734 176.870 -0.472 0.000 1.073 245 L CA 2.022 56.563 54.840 -0.499 0.000 0.748 245 L CB -0.571 41.069 42.059 -0.699 0.000 0.891 245 L HN 0.360 nan 8.230 nan 0.000 0.431 246 F N -0.955 118.858 119.950 -0.228 0.000 2.259 246 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 246 F C 2.588 178.295 175.800 -0.155 0.000 1.088 246 F CA 1.127 59.003 58.000 -0.205 0.000 1.358 246 F CB -1.094 37.854 39.000 -0.086 0.000 1.040 246 F HN 0.003 nan 8.300 nan 0.000 0.505 247 S N -0.437 115.271 115.700 0.013 0.000 2.419 247 S HA -0.204 4.265 4.470 -0.000 0.000 0.233 247 S C 1.859 176.437 174.600 -0.037 0.000 1.016 247 S CA 0.826 59.022 58.200 -0.006 0.000 0.974 247 S CB -0.419 62.768 63.200 -0.022 0.000 0.786 247 S HN 0.483 nan 8.310 nan 0.000 0.492 248 Q N 0.583 120.332 119.800 -0.085 0.000 2.291 248 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 248 Q C -0.006 175.961 176.000 -0.054 0.000 0.976 248 Q CA 0.596 56.349 55.803 -0.084 0.000 0.875 248 Q CB -0.145 28.515 28.738 -0.130 0.000 0.927 248 Q HN 0.323 nan 8.270 nan 0.000 0.450 249 V N 1.505 121.392 119.914 -0.046 0.000 2.385 249 V HA 0.031 4.151 4.120 -0.000 0.000 0.269 249 V C 1.165 177.285 176.094 0.043 0.000 1.043 249 V CA 0.443 62.747 62.300 0.006 0.000 0.906 249 V CB 1.110 32.941 31.823 0.013 0.000 0.995 249 V HN 0.296 nan 8.190 nan 0.000 0.467 250 T N 0.109 114.694 114.554 0.051 0.000 3.022 250 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 250 T C 0.829 175.578 174.700 0.081 0.000 1.060 250 T CA 0.035 62.167 62.100 0.054 0.000 1.013 250 T CB 0.160 69.052 68.868 0.040 0.000 0.982 250 T HN 0.455 nan 8.240 nan 0.000 0.508 251 S N 2.005 117.769 115.700 0.107 0.000 2.516 251 S HA 0.284 4.754 4.470 -0.000 0.000 0.282 251 S C 0.981 175.683 174.600 0.171 0.000 1.286 251 S CA -0.589 57.692 58.200 0.134 0.000 1.066 251 S CB 0.875 64.155 63.200 0.135 0.000 0.884 251 S HN 0.478 nan 8.310 nan 0.000 0.491 252 R N 1.183 121.803 120.500 0.200 0.000 2.254 252 R HA 0.313 4.653 4.340 -0.000 0.000 0.195 252 R C -0.056 176.517 176.300 0.456 0.000 0.957 252 R CA 0.413 56.688 56.100 0.292 0.000 1.024 252 R CB 0.295 30.752 30.300 0.261 0.000 0.952 252 R HN 0.581 nan 8.270 nan 0.000 0.484 253 F N 0.000 120.047 119.950 0.162 0.000 2.286 253 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 253 F CA 0.000 58.071 58.000 0.119 0.000 1.383 253 F CB 0.000 39.042 39.000 0.071 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574