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 1m8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MANAPHGGVL KDLLARDAPR QAELAAEAES LPAVTLTERQ LCDLELIMNG DATA SEQUENCE GFSPLEGFMN QADYDRVCED NRLADGNVFS MPITLDASQE VIDEKKLQAA DATA SEQUENCE SRITLRDFRD DRNLAILTID DIYRPDKTKE AKLVFGGDPE HPAIVYLNNT DATA SEQUENCE VKEFYIGGKI EAVNKLNHYD YVALRYTPAE LRVHFDKLGW SRVVAFQTRN DATA SEQUENCE PMHRAHRELT VRAARSRQAN VLIHPVVGLT KPGDIDHFTR VRAYQALLPR DATA SEQUENCE YPNGMAVLGL LGLAMRMGGP REAIWHAIIR KNHGATHFIV GRDHAGPGSN DATA SEQUENCE SKGEDFYGPY DAQHAVEKYK DELGIEVVEF QMVTYLPDTD EYRPVDQVPA DATA SEQUENCE GVKTLNISGT ELRRRLRSGA HIPEWFSYPE VVKILRESNP PRATQGFTIF DATA SEQUENCE LTGYMNSGKD AIARALQVTL NQQGGRSVSL LLGDTVRHEL SSELGFTRED DATA SEQUENCE RHTNIQRIAF VATELTRAGA AVIAAPIAPY EESRKFARDA VSQAGSFFLV DATA SEQUENCE HVATPLEHCE QSDKRGIYAA ARRGEIKGFT GVDDPYETPE KADLVVDFSK DATA SEQUENCE QSVRSIVHEI ILVLESQGFL ERQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 A N 1.020 123.911 122.820 0.117 0.000 3.519 2 A HA 0.400 4.719 4.320 -0.001 0.000 0.188 2 A C 0.221 177.853 177.584 0.081 0.000 1.894 2 A CA 0.281 52.390 52.037 0.120 0.000 0.929 2 A CB -0.430 18.693 19.000 0.206 0.000 1.222 2 A HN 0.802 nan 8.150 nan 0.000 0.426 3 N N -1.259 117.492 118.700 0.085 0.000 2.370 3 N HA 0.542 5.281 4.740 -0.001 0.000 0.303 3 N C -0.517 175.034 175.510 0.068 0.000 1.103 3 N CA -0.294 52.792 53.050 0.060 0.000 0.848 3 N CB 1.571 40.087 38.487 0.047 0.000 1.235 3 N HN 0.673 nan 8.380 nan 0.000 0.496 4 A N 2.843 125.698 122.820 0.058 0.000 2.386 4 A HA 0.361 4.681 4.320 -0.001 0.000 0.248 4 A C -2.291 175.339 177.584 0.076 0.000 1.082 4 A CA -0.898 51.174 52.037 0.060 0.000 0.789 4 A CB -0.071 18.960 19.000 0.051 0.000 1.025 4 A HN 0.494 nan 8.150 nan 0.000 0.490 5 P HA 0.059 nan 4.420 nan 0.000 0.269 5 P C -0.467 176.919 177.300 0.143 0.000 1.215 5 P CA 0.268 63.425 63.100 0.095 0.000 0.780 5 P CB 0.258 31.997 31.700 0.065 0.000 0.898 6 H N 1.558 120.665 119.070 0.061 0.000 3.082 6 H HA 0.326 4.882 4.556 -0.001 0.000 0.275 6 H C 1.468 176.843 175.328 0.078 0.000 1.032 6 H CA 1.667 57.758 56.048 0.073 0.000 1.477 6 H CB -0.948 28.875 29.762 0.101 0.000 1.520 6 H HN 0.679 nan 8.280 nan 0.000 0.521 7 G N 2.752 111.467 108.800 -0.142 0.000 2.201 7 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.212 7 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.212 7 G C 1.197 176.073 174.900 -0.039 0.000 0.994 7 G CA 0.477 45.488 45.100 -0.149 0.000 0.644 7 G HN 1.673 nan 8.290 nan 0.000 0.508 8 G N -2.171 106.634 108.800 0.008 0.000 2.199 8 G HA2 0.038 3.998 3.960 -0.001 0.000 0.254 8 G HA3 0.038 3.998 3.960 -0.001 0.000 0.254 8 G C 0.298 175.209 174.900 0.018 0.000 0.982 8 G CA 0.852 45.963 45.100 0.019 0.000 0.632 8 G HN 1.779 nan 8.290 nan 0.000 0.529 9 V N 0.877 120.801 119.914 0.016 0.000 2.623 9 V HA 0.620 4.740 4.120 -0.001 0.000 0.304 9 V C -0.053 176.052 176.094 0.020 0.000 1.054 9 V CA -0.836 61.472 62.300 0.014 0.000 0.882 9 V CB 1.835 33.660 31.823 0.004 0.000 1.002 9 V HN 0.483 nan 8.190 nan 0.000 0.424 10 L N 5.024 126.256 121.223 0.015 0.000 2.361 10 L HA 0.416 4.756 4.340 -0.001 0.000 0.278 10 L C 0.809 177.679 176.870 0.001 0.000 1.113 10 L CA 0.123 54.969 54.840 0.010 0.000 0.849 10 L CB 0.542 42.597 42.059 -0.006 0.000 1.155 10 L HN 0.499 nan 8.230 nan 0.000 0.452 11 K N 3.003 123.408 120.400 0.008 0.000 3.358 11 K HA 0.051 4.370 4.320 -0.001 0.000 0.297 11 K C -0.296 176.292 176.600 -0.020 0.000 1.064 11 K CA 0.141 56.427 56.287 -0.000 0.000 1.144 11 K CB -1.007 31.503 32.500 0.017 0.000 1.289 11 K HN 0.456 nan 8.250 nan 0.000 0.372 12 D N 1.315 121.698 120.400 -0.028 0.000 2.489 12 D HA -0.029 4.610 4.640 -0.001 0.000 0.237 12 D C 0.789 177.069 176.300 -0.033 0.000 1.212 12 D CA 0.092 54.067 54.000 -0.041 0.000 1.058 12 D CB 0.190 40.964 40.800 -0.042 0.000 1.098 12 D HN 0.230 nan 8.370 nan 0.000 0.509 13 L N 2.239 123.442 121.223 -0.034 0.000 2.141 13 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 13 L C 2.349 179.203 176.870 -0.027 0.000 1.094 13 L CA 0.477 55.301 54.840 -0.027 0.000 0.763 13 L CB -0.242 41.800 42.059 -0.027 0.000 0.908 13 L HN 0.346 nan 8.230 nan 0.000 0.437 14 L N 0.122 121.324 121.223 -0.034 0.000 2.083 14 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 14 L C 2.871 179.724 176.870 -0.030 0.000 1.083 14 L CA 1.280 56.100 54.840 -0.033 0.000 0.752 14 L CB -0.546 41.489 42.059 -0.040 0.000 0.899 14 L HN 0.226 nan 8.230 nan 0.000 0.433 15 A N -0.421 122.381 122.820 -0.031 0.000 1.872 15 A HA -0.208 4.111 4.320 -0.001 0.000 0.214 15 A C 2.432 180.003 177.584 -0.021 0.000 1.187 15 A CA 1.458 53.479 52.037 -0.027 0.000 0.614 15 A CB -0.514 18.468 19.000 -0.029 0.000 0.826 15 A HN 0.311 nan 8.150 nan 0.000 0.442 16 R N -0.215 120.273 120.500 -0.020 0.000 2.083 16 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 16 R C 0.567 176.859 176.300 -0.013 0.000 1.137 16 R CA 1.930 58.020 56.100 -0.015 0.000 0.951 16 R CB -0.286 30.006 30.300 -0.014 0.000 0.851 16 R HN 0.413 nan 8.270 nan 0.000 0.434 17 D N -0.032 120.360 120.400 -0.014 0.000 2.340 17 D HA 0.066 4.705 4.640 -0.001 0.000 0.220 17 D C 1.367 177.659 176.300 -0.013 0.000 1.039 17 D CA 0.606 54.599 54.000 -0.012 0.000 0.866 17 D CB 0.311 41.105 40.800 -0.010 0.000 0.913 17 D HN 0.313 nan 8.370 nan 0.000 0.523 18 A N 2.065 124.876 122.820 -0.016 0.000 1.884 18 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 18 A C -0.103 177.473 177.584 -0.014 0.000 1.197 18 A CA 1.377 53.404 52.037 -0.017 0.000 0.637 18 A CB -1.580 17.408 19.000 -0.019 0.000 0.827 18 A HN 0.185 nan 8.150 nan 0.000 0.450 19 P HA -0.156 nan 4.420 nan 0.000 0.218 19 P C 1.157 178.452 177.300 -0.009 0.000 1.146 19 P CA 1.341 64.435 63.100 -0.010 0.000 0.820 19 P CB -0.074 31.621 31.700 -0.009 0.000 0.778 20 R N -1.536 118.959 120.500 -0.008 0.000 2.362 20 R HA 0.086 4.425 4.340 -0.001 0.000 0.227 20 R C 1.947 178.243 176.300 -0.007 0.000 0.905 20 R CA -0.204 55.892 56.100 -0.006 0.000 1.067 20 R CB -0.268 30.029 30.300 -0.005 0.000 1.078 20 R HN 0.111 nan 8.270 nan 0.000 0.516 21 Q N 1.738 121.532 119.800 -0.009 0.000 2.028 21 Q HA -0.296 4.043 4.340 -0.001 0.000 0.215 21 Q C 1.834 177.829 176.000 -0.009 0.000 1.041 21 Q CA 2.845 58.641 55.803 -0.010 0.000 0.897 21 Q CB -0.443 28.287 28.738 -0.013 0.000 1.017 21 Q HN 0.378 nan 8.270 nan 0.000 0.418 22 A N -0.112 122.703 122.820 -0.008 0.000 1.978 22 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 22 A C 1.943 179.524 177.584 -0.005 0.000 1.170 22 A CA 2.004 54.037 52.037 -0.007 0.000 0.636 22 A CB -0.440 18.556 19.000 -0.007 0.000 0.810 22 A HN 0.490 nan 8.150 nan 0.000 0.448 23 E N -0.154 120.044 120.200 -0.004 0.000 2.076 23 E HA 0.000 4.349 4.350 -0.001 0.000 0.190 23 E C 1.892 178.490 176.600 -0.002 0.000 0.979 23 E CA 0.794 57.192 56.400 -0.003 0.000 0.807 23 E CB -0.358 29.341 29.700 -0.003 0.000 0.761 23 E HN 0.596 nan 8.360 nan 0.000 0.454 24 L N 0.326 121.547 121.223 -0.002 0.000 2.083 24 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 24 L C 2.325 179.195 176.870 -0.000 0.000 1.083 24 L CA 1.237 56.077 54.840 -0.000 0.000 0.752 24 L CB -0.525 41.534 42.059 -0.000 0.000 0.899 24 L HN 0.123 nan 8.230 nan 0.000 0.433 25 A N 0.113 122.931 122.820 -0.003 0.000 1.865 25 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 25 A C 2.564 180.147 177.584 -0.002 0.000 1.191 25 A CA 1.962 53.997 52.037 -0.003 0.000 0.623 25 A CB -0.940 18.057 19.000 -0.006 0.000 0.826 25 A HN 0.388 nan 8.150 nan 0.000 0.444 26 A N -0.263 122.556 122.820 -0.002 0.000 1.859 26 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 26 A C 2.098 179.682 177.584 -0.001 0.000 1.198 26 A CA 2.056 54.092 52.037 -0.002 0.000 0.629 26 A CB -0.761 18.238 19.000 -0.002 0.000 0.830 26 A HN 0.700 nan 8.150 nan 0.000 0.446 27 E N -0.107 120.093 120.200 0.000 0.000 2.153 27 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 27 E C 1.961 178.563 176.600 0.003 0.000 0.988 27 E CA 0.946 57.347 56.400 0.001 0.000 0.811 27 E CB -0.277 29.425 29.700 0.002 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.466 28 A N 1.241 124.063 122.820 0.003 0.000 2.076 28 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 28 A C 1.875 179.462 177.584 0.004 0.000 1.160 28 A CA 1.272 53.313 52.037 0.005 0.000 0.653 28 A CB -0.334 18.670 19.000 0.005 0.000 0.801 28 A HN 0.273 nan 8.150 nan 0.000 0.455 29 E N 0.041 120.242 120.200 0.002 0.000 2.106 29 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 29 E C 2.079 178.679 176.600 0.001 0.000 0.984 29 E CA 1.470 57.871 56.400 0.001 0.000 0.806 29 E CB -0.268 29.432 29.700 -0.000 0.000 0.750 29 E HN 0.598 nan 8.360 nan 0.000 0.458 30 S N 0.621 116.321 115.700 0.001 0.000 2.456 30 S HA 0.091 4.561 4.470 -0.001 0.000 0.224 30 S C 1.230 175.830 174.600 -0.000 0.000 1.035 30 S CA -0.142 58.058 58.200 -0.000 0.000 0.940 30 S CB 0.081 63.280 63.200 -0.001 0.000 0.799 30 S HN 0.082 nan 8.310 nan 0.000 0.508 31 L N 2.402 123.626 121.223 0.001 0.000 2.503 31 L HA 0.104 4.443 4.340 -0.001 0.000 0.287 31 L C -2.337 174.533 176.870 0.000 0.000 1.252 31 L CA -1.330 53.510 54.840 0.001 0.000 0.835 31 L CB -0.664 41.398 42.059 0.005 0.000 1.099 31 L HN 0.012 nan 8.230 nan 0.000 0.516 32 P HA 0.162 nan 4.420 nan 0.000 0.268 32 P C -1.181 176.118 177.300 -0.002 0.000 1.205 32 P CA -0.123 62.973 63.100 -0.005 0.000 0.771 32 P CB 0.834 32.527 31.700 -0.011 0.000 0.858 33 A N 2.903 125.722 122.820 -0.001 0.000 2.330 33 A HA 0.552 4.871 4.320 -0.001 0.000 0.313 33 A C -0.715 176.871 177.584 0.003 0.000 1.124 33 A CA -0.610 51.429 52.037 0.005 0.000 0.774 33 A CB 0.881 19.887 19.000 0.010 0.000 1.198 33 A HN 0.324 nan 8.150 nan 0.000 0.465 34 V N 2.163 122.080 119.914 0.003 0.000 2.407 34 V HA 0.422 4.542 4.120 -0.001 0.000 0.278 34 V C 0.380 176.485 176.094 0.018 0.000 1.037 34 V CA -0.262 62.037 62.300 -0.002 0.000 0.900 34 V CB 1.461 33.271 31.823 -0.023 0.000 0.983 34 V HN 0.862 nan 8.190 nan 0.000 0.459 35 T N 6.782 121.354 114.554 0.030 0.000 2.753 35 T HA 0.467 4.817 4.350 -0.001 0.000 0.297 35 T C 0.145 174.896 174.700 0.085 0.000 0.981 35 T CA -0.256 61.886 62.100 0.070 0.000 0.956 35 T CB 0.177 69.099 68.868 0.089 0.000 0.936 35 T HN 0.367 nan 8.240 nan 0.000 0.463 36 L N 3.616 124.906 121.223 0.112 0.000 2.499 36 L HA 0.182 4.521 4.340 -0.001 0.000 0.281 36 L C 1.674 178.669 176.870 0.208 0.000 1.234 36 L CA -0.326 54.590 54.840 0.128 0.000 0.839 36 L CB -0.013 42.133 42.059 0.145 0.000 1.104 36 L HN 0.666 nan 8.230 nan 0.000 0.500 37 T N -2.120 112.512 114.554 0.130 0.000 2.788 37 T HA 0.070 4.419 4.350 -0.001 0.000 0.280 37 T C 0.912 175.752 174.700 0.233 0.000 0.984 37 T CA -0.528 61.624 62.100 0.086 0.000 0.972 37 T CB 1.310 70.225 68.868 0.078 0.000 1.039 37 T HN 0.755 nan 8.240 nan 0.000 0.530 38 E N 0.120 120.440 120.200 0.199 0.000 2.077 38 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 38 E C 2.320 179.063 176.600 0.238 0.000 0.989 38 E CA 0.878 57.474 56.400 0.327 0.000 0.800 38 E CB -0.086 29.766 29.700 0.254 0.000 0.746 38 E HN 0.675 nan 8.360 nan 0.000 0.452 39 R N 0.116 120.730 120.500 0.190 0.000 2.081 39 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 39 R C 2.340 178.789 176.300 0.248 0.000 1.131 39 R CA 2.025 58.236 56.100 0.186 0.000 0.960 39 R CB -0.065 30.318 30.300 0.138 0.000 0.856 39 R HN 0.302 nan 8.270 nan 0.000 0.436 40 Q N 0.142 120.078 119.800 0.227 0.000 2.224 40 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 40 Q C 2.190 178.394 176.000 0.339 0.000 0.970 40 Q CA 1.055 57.016 55.803 0.263 0.000 0.865 40 Q CB 0.017 28.788 28.738 0.056 0.000 0.922 40 Q HN 0.385 nan 8.270 nan 0.000 0.445 41 L N -0.290 121.094 121.223 0.269 0.000 2.027 41 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 41 L C 2.372 179.366 176.870 0.207 0.000 1.074 41 L CA 0.834 55.810 54.840 0.226 0.000 0.745 41 L CB -0.345 41.831 42.059 0.196 0.000 0.898 41 L HN 0.401 nan 8.230 nan 0.000 0.433 42 C N -0.133 119.294 119.300 0.213 0.000 2.413 42 C HA -0.177 4.283 4.460 -0.001 0.000 0.277 42 C C 2.346 177.461 174.990 0.209 0.000 1.265 42 C CA 0.607 59.733 59.018 0.180 0.000 1.752 42 C CB -0.872 26.974 27.740 0.178 0.000 1.998 42 C HN 0.559 nan 8.230 nan 0.000 0.489 43 D N 0.472 121.074 120.400 0.337 0.000 2.117 43 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 43 D C 1.922 178.344 176.300 0.204 0.000 0.982 43 D CA 0.761 55.032 54.000 0.453 0.000 0.828 43 D CB -0.611 40.552 40.800 0.605 0.000 0.967 43 D HN 0.321 nan 8.370 nan 0.000 0.464 44 L N 1.356 122.709 121.223 0.217 0.000 2.042 44 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 44 L C 2.091 178.955 176.870 -0.011 0.000 1.076 44 L CA 1.863 56.756 54.840 0.088 0.000 0.749 44 L CB -0.576 41.622 42.059 0.231 0.000 0.893 44 L HN 0.016 nan 8.230 nan 0.000 0.432 45 E N -0.628 119.577 120.200 0.009 0.000 2.085 45 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 45 E C 2.154 178.664 176.600 -0.149 0.000 0.994 45 E CA 1.772 58.149 56.400 -0.039 0.000 0.801 45 E CB -0.260 29.449 29.700 0.016 0.000 0.743 45 E HN 0.615 nan 8.360 nan 0.000 0.453 46 L N 0.385 121.426 121.223 -0.303 0.000 2.240 46 L HA -0.059 4.280 4.340 -0.001 0.000 0.211 46 L C 2.340 178.880 176.870 -0.549 0.000 1.106 46 L CA 0.335 54.816 54.840 -0.598 0.000 0.793 46 L CB -0.171 41.137 42.059 -1.252 0.000 0.927 46 L HN 0.231 nan 8.230 nan 0.000 0.446 47 I N -0.567 119.794 120.570 -0.348 0.000 2.133 47 I HA -0.318 3.851 4.170 -0.001 0.000 0.238 47 I C 2.561 178.610 176.117 -0.113 0.000 1.074 47 I CA 1.549 62.771 61.300 -0.130 0.000 1.342 47 I CB -0.236 37.676 38.000 -0.146 0.000 1.053 47 I HN 0.197 nan 8.210 nan 0.000 0.404 48 M N 1.097 120.632 119.600 -0.109 0.000 2.149 48 M HA -0.212 4.267 4.480 -0.001 0.000 0.261 48 M C 1.503 177.756 176.300 -0.079 0.000 1.064 48 M CA 1.854 57.109 55.300 -0.075 0.000 1.102 48 M CB -0.547 32.019 32.600 -0.056 0.000 1.369 48 M HN 0.409 nan 8.290 nan 0.000 0.408 49 N N -0.449 118.186 118.700 -0.108 0.000 2.268 49 N HA 0.124 4.863 4.740 -0.001 0.000 0.204 49 N C 0.854 176.289 175.510 -0.124 0.000 1.124 49 N CA 0.824 53.809 53.050 -0.109 0.000 0.838 49 N CB -0.069 38.352 38.487 -0.110 0.000 0.994 49 N HN 0.370 nan 8.380 nan 0.000 0.489 50 G N -1.350 107.389 108.800 -0.102 0.000 2.159 50 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.256 50 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.256 50 G C 0.995 175.859 174.900 -0.060 0.000 0.977 50 G CA 0.232 45.295 45.100 -0.062 0.000 0.652 50 G HN 0.668 nan 8.290 nan 0.000 0.531 51 G N -0.248 108.463 108.800 -0.147 0.000 2.448 51 G HA2 0.101 4.061 3.960 -0.001 0.000 0.219 51 G HA3 0.101 4.061 3.960 -0.001 0.000 0.219 51 G C 1.195 176.175 174.900 0.134 0.000 1.127 51 G CA 1.096 46.127 45.100 -0.115 0.000 0.766 51 G HN 0.607 nan 8.290 nan 0.000 0.552 52 F N 1.081 121.133 119.950 0.170 0.000 2.639 52 F HA 0.285 4.811 4.527 -0.001 0.000 0.302 52 F C 1.070 177.054 175.800 0.306 0.000 1.097 52 F CA -0.941 57.261 58.000 0.336 0.000 1.294 52 F CB 0.483 39.691 39.000 0.348 0.000 1.027 52 F HN -0.120 nan 8.300 nan 0.000 0.550 53 S N 3.115 119.015 115.700 0.333 0.000 2.593 53 S HA -0.092 4.377 4.470 -0.001 0.000 0.303 53 S C -1.128 173.666 174.600 0.323 0.000 1.267 53 S CA -0.491 57.847 58.200 0.230 0.000 1.047 53 S CB 0.436 63.729 63.200 0.155 0.000 0.777 53 S HN 0.191 nan 8.310 nan 0.000 0.498 54 P HA 0.066 nan 4.420 nan 0.000 0.245 54 P C 0.322 177.633 177.300 0.019 0.000 1.206 54 P CA -0.067 63.056 63.100 0.039 0.000 0.781 54 P CB 0.031 31.701 31.700 -0.049 0.000 0.994 55 L N 2.297 123.532 121.223 0.021 0.000 2.559 55 L HA -0.034 4.305 4.340 -0.001 0.000 0.282 55 L C 0.657 177.520 176.870 -0.011 0.000 1.232 55 L CA 0.994 55.791 54.840 -0.072 0.000 0.885 55 L CB -0.485 41.454 42.059 -0.201 0.000 1.131 55 L HN 0.076 nan 8.230 nan 0.000 0.498 56 E N 3.276 123.451 120.200 -0.042 0.000 3.521 56 E HA 0.589 4.939 4.350 -0.001 0.000 0.183 56 E C -0.092 176.478 176.600 -0.049 0.000 0.981 56 E CA -0.112 56.269 56.400 -0.033 0.000 1.349 56 E CB 0.085 29.774 29.700 -0.018 0.000 1.102 56 E HN 0.829 nan 8.360 nan 0.000 0.449 57 G N 0.236 108.982 108.800 -0.090 0.000 2.342 57 G HA2 0.334 4.293 3.960 -0.001 0.000 0.297 57 G HA3 0.334 4.293 3.960 -0.001 0.000 0.297 57 G C -1.690 173.108 174.900 -0.170 0.000 1.313 57 G CA -1.091 43.955 45.100 -0.090 0.000 0.830 57 G HN 0.062 nan 8.290 nan 0.000 0.506 58 F N 0.930 120.902 119.950 0.038 0.000 2.412 58 F HA 0.504 5.031 4.527 -0.001 0.000 0.348 58 F C 1.445 177.257 175.800 0.020 0.000 1.102 58 F CA -0.227 57.788 58.000 0.024 0.000 1.196 58 F CB 1.364 40.369 39.000 0.008 0.000 1.144 58 F HN 0.174 nan 8.300 nan 0.000 0.541 59 M N 4.293 123.999 119.600 0.177 0.000 2.261 59 M HA -0.066 4.414 4.480 -0.001 0.000 0.350 59 M C 0.279 176.733 176.300 0.257 0.000 1.343 59 M CA 0.219 55.606 55.300 0.146 0.000 1.003 59 M CB 0.169 32.846 32.600 0.128 0.000 1.848 59 M HN 0.653 nan 8.290 nan 0.000 0.456 60 N N 2.334 121.171 118.700 0.229 0.000 2.514 60 N HA 0.126 4.865 4.740 -0.001 0.000 0.299 60 N C 0.252 175.880 175.510 0.197 0.000 1.292 60 N CA -0.397 52.853 53.050 0.334 0.000 0.963 60 N CB 0.272 38.880 38.487 0.202 0.000 1.124 60 N HN 0.640 nan 8.380 nan 0.000 0.580 61 Q N -1.277 118.487 119.800 -0.061 0.000 2.079 61 Q HA -0.029 4.310 4.340 -0.001 0.000 0.200 61 Q C 1.768 177.698 176.000 -0.116 0.000 0.974 61 Q CA 1.755 57.303 55.803 -0.425 0.000 0.840 61 Q CB -0.362 28.055 28.738 -0.535 0.000 0.898 61 Q HN 0.767 nan 8.270 nan 0.000 0.430 62 A N 0.933 123.728 122.820 -0.041 0.000 2.015 62 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 62 A C 1.474 179.054 177.584 -0.007 0.000 1.163 62 A CA 1.621 53.646 52.037 -0.020 0.000 0.646 62 A CB -0.172 18.823 19.000 -0.007 0.000 0.806 62 A HN 0.280 nan 8.150 nan 0.000 0.448 63 D N -1.823 118.588 120.400 0.017 0.000 2.146 63 D HA -0.070 4.570 4.640 -0.001 0.000 0.209 63 D C 1.737 178.057 176.300 0.034 0.000 0.973 63 D CA 1.329 55.331 54.000 0.005 0.000 0.860 63 D CB -0.650 40.142 40.800 -0.013 0.000 1.015 63 D HN 0.510 nan 8.370 nan 0.000 0.465 64 Y N 2.276 122.550 120.300 -0.043 0.000 2.139 64 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 64 Y C 1.758 177.636 175.900 -0.036 0.000 1.179 64 Y CA 1.916 60.009 58.100 -0.011 0.000 1.161 64 Y CB -0.084 38.422 38.460 0.076 0.000 0.970 64 Y HN -0.132 nan 8.280 nan 0.000 0.511 65 D N -0.082 120.292 120.400 -0.043 0.000 2.084 65 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 65 D C 2.152 178.360 176.300 -0.154 0.000 0.990 65 D CA 1.451 55.368 54.000 -0.138 0.000 0.826 65 D CB -0.468 40.303 40.800 -0.049 0.000 0.971 65 D HN 0.323 nan 8.370 nan 0.000 0.453 66 R N 0.503 120.949 120.500 -0.090 0.000 2.328 66 R HA -0.044 4.296 4.340 -0.001 0.000 0.207 66 R C 1.709 177.956 176.300 -0.088 0.000 1.056 66 R CA 0.265 56.322 56.100 -0.071 0.000 1.016 66 R CB 0.156 30.434 30.300 -0.037 0.000 0.872 66 R HN 0.044 nan 8.270 nan 0.000 0.471 67 V N -1.215 118.617 119.914 -0.138 0.000 2.575 67 V HA -0.180 3.939 4.120 -0.001 0.000 0.242 67 V C 2.165 178.133 176.094 -0.209 0.000 1.045 67 V CA 0.993 63.212 62.300 -0.135 0.000 1.065 67 V CB 0.091 31.852 31.823 -0.104 0.000 0.717 67 V HN 0.448 nan 8.190 nan 0.000 0.467 68 C N 1.107 120.206 119.300 -0.336 0.000 2.422 68 C HA -0.125 4.334 4.460 -0.001 0.000 0.279 68 C C 2.604 177.470 174.990 -0.206 0.000 1.305 68 C CA 1.607 60.420 59.018 -0.342 0.000 1.757 68 C CB -0.909 26.532 27.740 -0.498 0.000 1.962 68 C HN 0.795 nan 8.230 nan 0.000 0.499 69 E N -0.345 119.760 120.200 -0.159 0.000 2.206 69 E HA -0.020 4.329 4.350 -0.001 0.000 0.195 69 E C 0.516 177.082 176.600 -0.055 0.000 0.935 69 E CA 0.764 57.109 56.400 -0.092 0.000 0.875 69 E CB -0.338 29.319 29.700 -0.073 0.000 0.841 69 E HN 0.474 nan 8.360 nan 0.000 0.477 70 D N 0.566 120.936 120.400 -0.050 0.000 2.398 70 D HA 0.076 4.716 4.640 -0.001 0.000 0.210 70 D C -0.131 176.169 176.300 -0.000 0.000 1.094 70 D CA -0.114 53.881 54.000 -0.008 0.000 0.839 70 D CB 0.235 41.036 40.800 0.002 0.000 0.963 70 D HN 0.006 nan 8.370 nan 0.000 0.506 71 N N 1.069 119.736 118.700 -0.056 0.000 2.725 71 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 71 N C -0.547 174.921 175.510 -0.069 0.000 1.103 71 N CA 0.730 53.715 53.050 -0.108 0.000 0.707 71 N CB -0.675 37.713 38.487 -0.166 0.000 1.043 71 N HN 0.395 nan 8.380 nan 0.000 0.553 72 R N -0.746 119.746 120.500 -0.012 0.000 2.740 72 R HA 0.560 4.899 4.340 -0.001 0.000 0.273 72 R C -0.074 176.239 176.300 0.022 0.000 0.998 72 R CA -0.786 55.333 56.100 0.032 0.000 0.900 72 R CB 1.423 31.745 30.300 0.038 0.000 1.223 72 R HN -0.042 nan 8.270 nan 0.000 0.466 73 L N 1.017 122.260 121.223 0.034 0.000 2.454 73 L HA 0.361 4.700 4.340 -0.001 0.000 0.256 73 L C 1.620 178.482 176.870 -0.014 0.000 1.136 73 L CA -0.108 54.722 54.840 -0.016 0.000 0.804 73 L CB 0.841 42.871 42.059 -0.049 0.000 1.181 73 L HN 0.873 nan 8.230 nan 0.000 0.469 74 A N 1.036 123.842 122.820 -0.023 0.000 1.884 74 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 74 A C 1.660 179.237 177.584 -0.012 0.000 1.197 74 A CA 2.065 54.093 52.037 -0.015 0.000 0.637 74 A CB -0.811 18.181 19.000 -0.014 0.000 0.827 74 A HN 0.965 nan 8.150 nan 0.000 0.450 75 D N -1.603 118.787 120.400 -0.018 0.000 2.403 75 D HA 0.166 4.805 4.640 -0.001 0.000 0.227 75 D C 1.219 177.512 176.300 -0.011 0.000 0.995 75 D CA 1.354 55.344 54.000 -0.017 0.000 0.928 75 D CB -0.833 39.951 40.800 -0.027 0.000 0.887 75 D HN 1.043 nan 8.370 nan 0.000 0.529 76 G N -0.237 108.563 108.800 -0.001 0.000 2.213 76 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.236 76 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.236 76 G C 0.053 174.969 174.900 0.026 0.000 0.991 76 G CA -0.062 45.046 45.100 0.013 0.000 0.629 76 G HN 0.512 nan 8.290 nan 0.000 0.517 77 N N 0.287 118.991 118.700 0.005 0.000 2.518 77 N HA 0.421 5.161 4.740 -0.001 0.000 0.266 77 N C 0.541 176.125 175.510 0.123 0.000 1.196 77 N CA -0.047 53.004 53.050 0.003 0.000 0.947 77 N CB 1.435 39.830 38.487 -0.153 0.000 1.098 77 N HN 0.167 nan 8.380 nan 0.000 0.450 78 V N 2.845 122.892 119.914 0.221 0.000 2.673 78 V HA 0.089 4.209 4.120 -0.001 0.000 0.303 78 V C -0.268 176.002 176.094 0.293 0.000 1.046 78 V CA 0.686 63.085 62.300 0.166 0.000 1.126 78 V CB -0.574 31.275 31.823 0.043 0.000 0.934 78 V HN 0.567 nan 8.190 nan 0.000 0.487 79 F N 3.397 123.310 119.950 -0.062 0.000 3.348 79 F HA 0.222 4.748 4.527 -0.001 0.000 0.367 79 F C 0.583 176.267 175.800 -0.193 0.000 1.214 79 F CA -0.349 57.606 58.000 -0.074 0.000 1.323 79 F CB 1.450 40.436 39.000 -0.023 0.000 1.721 79 F HN 0.442 nan 8.300 nan 0.000 0.733 80 S N 3.173 118.687 115.700 -0.311 0.000 2.634 80 S HA 0.334 4.804 4.470 -0.001 0.000 0.221 80 S C -0.031 174.357 174.600 -0.353 0.000 0.952 80 S CA -0.243 57.779 58.200 -0.296 0.000 0.930 80 S CB 0.092 63.089 63.200 -0.338 0.000 0.780 80 S HN 0.483 nan 8.310 nan 0.000 0.498 81 M N 2.922 122.298 119.600 -0.374 0.000 2.213 81 M HA 0.493 4.973 4.480 -0.001 0.000 0.286 81 M C -3.046 173.073 176.300 -0.303 0.000 1.008 81 M CA -2.362 52.595 55.300 -0.571 0.000 0.937 81 M CB 2.015 33.771 32.600 -1.407 0.000 1.600 81 M HN -0.210 nan 8.290 nan 0.000 0.450 82 P HA 0.159 nan 4.420 nan 0.000 0.267 82 P C -1.000 176.273 177.300 -0.045 0.000 1.209 82 P CA 0.030 63.120 63.100 -0.016 0.000 0.763 82 P CB 0.214 32.005 31.700 0.152 0.000 0.816 83 I N 4.340 124.904 120.570 -0.009 0.000 2.464 83 I HA 0.257 4.426 4.170 -0.001 0.000 0.277 83 I C 0.780 177.010 176.117 0.188 0.000 1.040 83 I CA -0.224 61.110 61.300 0.056 0.000 1.153 83 I CB 0.821 38.795 38.000 -0.044 0.000 1.274 83 I HN 0.362 nan 8.210 nan 0.000 0.469 84 T N 3.521 118.137 114.554 0.103 0.000 2.906 84 T HA 0.740 5.089 4.350 -0.001 0.000 0.295 84 T C -0.907 173.593 174.700 -0.333 0.000 1.075 84 T CA -0.787 61.234 62.100 -0.131 0.000 1.005 84 T CB 2.566 70.894 68.868 -0.900 0.000 1.136 84 T HN 0.203 nan 8.240 nan 0.000 0.498 85 L N 2.382 123.284 121.223 -0.535 0.000 2.317 85 L HA 0.688 5.028 4.340 -0.001 0.000 0.281 85 L C -0.969 175.710 176.870 -0.318 0.000 1.024 85 L CA -0.329 54.115 54.840 -0.660 0.000 0.810 85 L CB 1.287 42.823 42.059 -0.872 0.000 1.240 85 L HN 0.919 nan 8.230 nan 0.000 0.427 86 D N 4.115 124.406 120.400 -0.182 0.000 2.457 86 D HA 0.761 5.400 4.640 -0.001 0.000 0.240 86 D C -1.210 175.081 176.300 -0.014 0.000 1.041 86 D CA -0.550 53.453 54.000 0.003 0.000 0.861 86 D CB 2.342 43.218 40.800 0.127 0.000 1.394 86 D HN 0.757 nan 8.370 nan 0.000 0.473 87 A N 0.711 123.553 122.820 0.037 0.000 2.564 87 A HA 0.712 5.031 4.320 -0.001 0.000 0.288 87 A C -0.708 176.932 177.584 0.093 0.000 1.164 87 A CA -0.604 51.444 52.037 0.020 0.000 0.712 87 A CB 1.499 20.482 19.000 -0.029 0.000 1.303 87 A HN 0.727 nan 8.150 nan 0.000 0.418 88 S N -0.858 114.873 115.700 0.051 0.000 2.664 88 S HA 0.465 4.934 4.470 -0.001 0.000 0.304 88 S C 0.673 175.258 174.600 -0.026 0.000 1.099 88 S CA -0.143 58.117 58.200 0.099 0.000 1.003 88 S CB 1.599 64.829 63.200 0.050 0.000 1.092 88 S HN 0.788 nan 8.310 nan 0.000 0.525 89 Q N 0.791 120.572 119.800 -0.032 0.000 2.112 89 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 89 Q C 1.443 177.371 176.000 -0.121 0.000 0.987 89 Q CA 2.425 58.112 55.803 -0.193 0.000 0.858 89 Q CB -0.689 27.996 28.738 -0.088 0.000 0.905 89 Q HN 0.843 nan 8.270 nan 0.000 0.420 90 E N -0.619 119.548 120.200 -0.056 0.000 2.045 90 E HA -0.219 4.130 4.350 -0.001 0.000 0.212 90 E C 1.971 178.535 176.600 -0.059 0.000 1.039 90 E CA 1.989 58.361 56.400 -0.046 0.000 0.860 90 E CB -0.805 28.879 29.700 -0.027 0.000 0.776 90 E HN 0.256 nan 8.360 nan 0.000 0.467 91 V N 0.869 120.749 119.914 -0.056 0.000 2.407 91 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 91 V C 2.241 178.286 176.094 -0.081 0.000 1.055 91 V CA 1.709 63.975 62.300 -0.057 0.000 1.049 91 V CB -0.574 31.221 31.823 -0.047 0.000 0.662 91 V HN 0.260 nan 8.190 nan 0.000 0.455 92 I N 0.021 120.517 120.570 -0.122 0.000 2.286 92 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 92 I C 2.225 178.265 176.117 -0.127 0.000 1.115 92 I CA 1.472 62.680 61.300 -0.153 0.000 1.392 92 I CB -0.445 37.393 38.000 -0.269 0.000 1.065 92 I HN 0.348 nan 8.210 nan 0.000 0.418 93 D N 0.519 120.847 120.400 -0.120 0.000 2.113 93 D HA -0.163 4.476 4.640 -0.001 0.000 0.206 93 D C 2.023 178.285 176.300 -0.064 0.000 0.979 93 D CA 0.768 54.715 54.000 -0.089 0.000 0.862 93 D CB -0.515 40.237 40.800 -0.080 0.000 1.013 93 D HN 0.099 nan 8.370 nan 0.000 0.455 94 E N 0.968 121.134 120.200 -0.056 0.000 2.315 94 E HA -0.242 4.108 4.350 -0.001 0.000 0.215 94 E C 0.998 177.575 176.600 -0.038 0.000 1.069 94 E CA 1.418 57.792 56.400 -0.042 0.000 0.859 94 E CB 0.026 29.703 29.700 -0.038 0.000 0.743 94 E HN 0.278 nan 8.360 nan 0.000 0.469 95 K N -0.804 119.570 120.400 -0.044 0.000 2.413 95 K HA 0.146 4.465 4.320 -0.001 0.000 0.204 95 K C 0.123 176.700 176.600 -0.038 0.000 1.041 95 K CA -0.064 56.201 56.287 -0.037 0.000 1.082 95 K CB 0.733 33.212 32.500 -0.034 0.000 0.871 95 K HN -0.024 nan 8.250 nan 0.000 0.535 96 K N 0.877 121.250 120.400 -0.046 0.000 3.341 96 K HA -0.165 4.155 4.320 -0.001 0.000 0.305 96 K C -0.426 176.147 176.600 -0.046 0.000 1.270 96 K CA 0.353 56.614 56.287 -0.043 0.000 0.897 96 K CB -1.835 30.647 32.500 -0.031 0.000 1.264 96 K HN 0.209 nan 8.250 nan 0.000 0.468 97 L N 1.941 123.130 121.223 -0.057 0.000 2.525 97 L HA -0.044 4.295 4.340 -0.001 0.000 0.278 97 L C 0.810 177.644 176.870 -0.060 0.000 1.218 97 L CA 0.914 55.720 54.840 -0.057 0.000 0.878 97 L CB 0.080 42.096 42.059 -0.072 0.000 1.127 97 L HN 0.257 nan 8.230 nan 0.000 0.492 98 Q N 2.376 122.153 119.800 -0.039 0.000 2.776 98 Q HA 0.557 4.897 4.340 -0.001 0.000 0.289 98 Q C -1.242 174.753 176.000 -0.010 0.000 0.912 98 Q CA -1.034 54.751 55.803 -0.030 0.000 0.789 98 Q CB 1.223 29.943 28.738 -0.029 0.000 1.498 98 Q HN 0.588 nan 8.270 nan 0.000 0.408 99 A N 0.771 123.592 122.820 0.002 0.000 2.591 99 A HA 0.311 4.630 4.320 -0.001 0.000 0.244 99 A C 1.301 178.892 177.584 0.010 0.000 1.031 99 A CA 1.571 53.617 52.037 0.015 0.000 0.767 99 A CB -0.950 18.063 19.000 0.021 0.000 0.942 99 A HN 2.168 nan 8.150 nan 0.000 0.514 100 A N 2.066 124.895 122.820 0.015 0.000 3.779 100 A HA -0.123 4.196 4.320 -0.001 0.000 0.240 100 A C 1.027 178.616 177.584 0.008 0.000 0.903 100 A CA 0.946 52.990 52.037 0.011 0.000 1.633 100 A CB -2.557 nan 19.000 nan 0.000 0.917 100 A HN 1.785 nan 8.150 nan 0.000 0.761 101 S N 0.834 116.536 115.700 0.003 0.000 2.549 101 S HA 0.404 4.874 4.470 -0.001 0.000 0.286 101 S C 0.466 175.070 174.600 0.006 0.000 1.314 101 S CA -0.015 58.185 58.200 -0.000 0.000 1.062 101 S CB 0.414 63.609 63.200 -0.009 0.000 0.865 101 S HN 0.506 nan 8.310 nan 0.000 0.498 102 R N 2.347 122.851 120.500 0.006 0.000 2.255 102 R HA 0.518 4.858 4.340 -0.001 0.000 0.326 102 R C -0.063 176.243 176.300 0.010 0.000 0.986 102 R CA -0.351 55.757 56.100 0.012 0.000 0.847 102 R CB 0.619 30.926 30.300 0.011 0.000 1.111 102 R HN 0.635 nan 8.270 nan 0.000 0.452 103 I N -1.551 119.029 120.570 0.017 0.000 2.957 103 I HA 0.566 4.736 4.170 -0.001 0.000 0.310 103 I C -0.364 175.767 176.117 0.023 0.000 1.063 103 I CA -0.920 60.388 61.300 0.014 0.000 1.033 103 I CB 2.413 40.417 38.000 0.006 0.000 1.230 103 I HN 0.205 nan 8.210 nan 0.000 0.447 104 T N 4.489 119.055 114.554 0.019 0.000 2.771 104 T HA 0.521 4.870 4.350 -0.001 0.000 0.281 104 T C -0.195 174.524 174.700 0.031 0.000 0.982 104 T CA -0.440 61.674 62.100 0.025 0.000 0.978 104 T CB 0.881 69.759 68.868 0.017 0.000 0.930 104 T HN 0.321 nan 8.240 nan 0.000 0.447 105 L N 4.104 125.356 121.223 0.048 0.000 2.260 105 L HA 0.536 4.876 4.340 -0.001 0.000 0.289 105 L C 0.572 177.473 176.870 0.052 0.000 1.057 105 L CA -0.642 54.234 54.840 0.061 0.000 0.811 105 L CB 0.692 42.817 42.059 0.110 0.000 1.184 105 L HN 0.405 nan 8.230 nan 0.000 0.429 106 R N 2.017 122.546 120.500 0.049 0.000 2.604 106 R HA 0.232 4.572 4.340 -0.001 0.000 0.287 106 R C -0.616 175.717 176.300 0.056 0.000 0.970 106 R CA -0.692 55.434 56.100 0.043 0.000 0.946 106 R CB 1.505 31.829 30.300 0.039 0.000 1.127 106 R HN 0.500 nan 8.270 nan 0.000 0.473 107 D N 4.613 125.020 120.400 0.013 0.000 2.316 107 D HA -0.010 4.630 4.640 -0.001 0.000 0.245 107 D C 0.995 177.270 176.300 -0.042 0.000 1.171 107 D CA -0.275 53.696 54.000 -0.047 0.000 0.856 107 D CB 0.587 41.317 40.800 -0.117 0.000 1.090 107 D HN 0.530 nan 8.370 nan 0.000 0.476 108 F N 4.599 124.563 119.950 0.022 0.000 2.269 108 F HA -0.025 4.501 4.527 -0.001 0.000 0.301 108 F C 1.776 177.591 175.800 0.025 0.000 1.082 108 F CA 0.661 58.674 58.000 0.022 0.000 1.360 108 F CB -0.291 38.725 39.000 0.026 0.000 1.041 108 F HN 0.220 nan 8.300 nan 0.000 0.512 109 R N 0.774 120.786 120.500 -0.814 0.000 2.075 109 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 109 R C 0.886 177.099 176.300 -0.145 0.000 1.126 109 R CA 1.672 57.480 56.100 -0.487 0.000 0.963 109 R CB -0.520 29.443 30.300 -0.562 0.000 0.858 109 R HN 0.550 nan 8.270 nan 0.000 0.435 110 D N -2.275 118.049 120.400 -0.125 0.000 2.539 110 D HA 0.052 4.692 4.640 -0.001 0.000 0.232 110 D C -0.352 175.933 176.300 -0.024 0.000 1.256 110 D CA -0.272 53.701 54.000 -0.045 0.000 0.810 110 D CB 0.358 41.145 40.800 -0.021 0.000 1.090 110 D HN -0.113 nan 8.370 nan 0.000 0.519 111 D N 0.183 120.570 120.400 -0.022 0.000 3.076 111 D HA -0.158 4.482 4.640 -0.001 0.000 0.218 111 D C -0.274 176.022 176.300 -0.007 0.000 1.156 111 D CA 0.507 54.508 54.000 0.001 0.000 0.921 111 D CB -0.647 40.160 40.800 0.012 0.000 1.113 111 D HN 0.409 nan 8.370 nan 0.000 0.418 112 R N 0.748 121.234 120.500 -0.023 0.000 2.641 112 R HA 0.210 4.550 4.340 -0.001 0.000 0.269 112 R C 0.619 176.911 176.300 -0.013 0.000 1.074 112 R CA -0.257 55.830 56.100 -0.022 0.000 1.133 112 R CB 0.324 30.601 30.300 -0.039 0.000 1.029 112 R HN 0.041 nan 8.270 nan 0.000 0.488 113 N N 2.959 121.654 118.700 -0.008 0.000 2.406 113 N HA 0.088 4.828 4.740 -0.001 0.000 0.251 113 N C 0.973 176.482 175.510 -0.002 0.000 1.069 113 N CA -0.031 53.019 53.050 0.001 0.000 0.947 113 N CB 1.161 39.649 38.487 0.003 0.000 1.111 113 N HN 0.414 nan 8.380 nan 0.000 0.497 114 L N 0.411 121.638 121.223 0.006 0.000 2.253 114 L HA 0.331 4.670 4.340 -0.001 0.000 0.205 114 L C 0.977 177.857 176.870 0.016 0.000 1.078 114 L CA 0.537 55.380 54.840 0.004 0.000 0.805 114 L CB -0.024 42.041 42.059 0.011 0.000 0.963 114 L HN 0.441 nan 8.230 nan 0.000 0.459 115 A N -0.378 122.463 122.820 0.035 0.000 2.588 115 A HA 0.737 5.057 4.320 -0.001 0.000 0.290 115 A C -1.479 176.132 177.584 0.044 0.000 1.136 115 A CA -0.437 51.624 52.037 0.040 0.000 0.681 115 A CB 1.441 20.479 19.000 0.062 0.000 1.282 115 A HN -0.007 nan 8.150 nan 0.000 0.421 116 I N 1.019 121.614 120.570 0.041 0.000 2.439 116 I HA 0.383 4.552 4.170 -0.001 0.000 0.285 116 I C -0.928 175.220 176.117 0.052 0.000 1.021 116 I CA -0.332 60.992 61.300 0.039 0.000 1.091 116 I CB 1.667 39.682 38.000 0.025 0.000 1.242 116 I HN 0.599 nan 8.210 nan 0.000 0.439 117 L N 6.279 127.541 121.223 0.065 0.000 2.272 117 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 117 L C -0.337 176.566 176.870 0.055 0.000 1.032 117 L CA -0.095 54.793 54.840 0.080 0.000 0.810 117 L CB 1.371 43.505 42.059 0.126 0.000 1.205 117 L HN 0.514 nan 8.230 nan 0.000 0.422 118 T N 6.656 121.239 114.554 0.049 0.000 2.891 118 T HA 0.385 4.734 4.350 -0.001 0.000 0.315 118 T C 0.516 175.242 174.700 0.043 0.000 1.054 118 T CA -0.271 61.851 62.100 0.037 0.000 0.958 118 T CB -0.247 68.638 68.868 0.029 0.000 1.008 118 T HN 0.406 nan 8.240 nan 0.000 0.521 119 I N 2.918 123.511 120.570 0.038 0.000 3.017 119 I HA -0.126 4.043 4.170 -0.001 0.000 0.310 119 I C 1.012 177.158 176.117 0.048 0.000 1.220 119 I CA 0.378 61.704 61.300 0.042 0.000 1.450 119 I CB 0.432 38.446 38.000 0.023 0.000 1.317 119 I HN 0.609 nan 8.210 nan 0.000 0.570 120 D N 2.345 122.785 120.400 0.067 0.000 2.995 120 D HA 0.078 4.717 4.640 -0.001 0.000 0.289 120 D C -0.337 176.015 176.300 0.086 0.000 1.116 120 D CA 0.749 54.794 54.000 0.074 0.000 0.994 120 D CB 0.334 41.189 40.800 0.093 0.000 1.209 120 D HN 0.755 nan 8.370 nan 0.000 0.458 121 D N -1.200 119.271 120.400 0.120 0.000 2.596 121 D HA 0.396 5.035 4.640 -0.001 0.000 0.262 121 D C -0.923 175.446 176.300 0.115 0.000 1.210 121 D CA -0.627 53.461 54.000 0.147 0.000 0.873 121 D CB 1.412 42.353 40.800 0.234 0.000 1.408 121 D HN -0.085 nan 8.370 nan 0.000 0.441 122 I N 1.216 121.847 120.570 0.101 0.000 2.871 122 I HA 0.206 4.375 4.170 -0.001 0.000 0.284 122 I C -1.166 175.006 176.117 0.090 0.000 1.390 122 I CA -0.885 60.414 61.300 -0.002 0.000 0.958 122 I CB 0.158 38.128 38.000 -0.050 0.000 1.618 122 I HN 0.391 nan 8.210 nan 0.000 0.595 123 Y N 0.498 120.871 120.300 0.121 0.000 2.307 123 Y HA 0.761 5.311 4.550 -0.001 0.000 0.324 123 Y C 0.592 176.525 175.900 0.055 0.000 1.238 123 Y CA -1.058 57.100 58.100 0.097 0.000 1.280 123 Y CB 0.375 38.849 38.460 0.023 0.000 1.248 123 Y HN 0.342 nan 8.280 nan 0.000 0.508 124 R N 3.304 123.872 120.500 0.115 0.000 2.280 124 R HA 0.436 4.776 4.340 -0.001 0.000 0.326 124 R C -2.890 173.275 176.300 -0.225 0.000 1.080 124 R CA -2.082 53.819 56.100 -0.332 0.000 1.002 124 R CB -1.239 nan 30.300 nan 0.000 1.136 124 R HN 0.748 nan 8.270 nan 0.000 0.509 125 P HA 0.071 nan 4.420 nan 0.000 0.269 125 P C -1.077 176.117 177.300 -0.176 0.000 1.215 125 P CA -0.302 62.649 63.100 -0.249 0.000 0.780 125 P CB 1.011 32.274 31.700 -0.727 0.000 0.898 126 D N 1.977 122.371 120.400 -0.010 0.000 2.422 126 D HA 0.054 4.694 4.640 -0.001 0.000 0.227 126 D C 0.964 177.292 176.300 0.046 0.000 1.190 126 D CA -0.165 53.836 54.000 0.002 0.000 0.905 126 D CB 0.337 41.156 40.800 0.032 0.000 1.034 126 D HN 0.194 nan 8.370 nan 0.000 0.507 127 K N 1.252 121.654 120.400 0.004 0.000 2.211 127 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 127 K C 1.669 178.314 176.600 0.076 0.000 1.050 127 K CA 0.866 57.189 56.287 0.060 0.000 0.945 127 K CB 0.247 32.758 32.500 0.018 0.000 0.732 127 K HN 0.316 nan 8.250 nan 0.000 0.451 128 T N 1.412 115.992 114.554 0.043 0.000 2.821 128 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 128 T C 1.777 176.513 174.700 0.059 0.000 1.046 128 T CA 1.222 63.350 62.100 0.046 0.000 1.139 128 T CB 0.022 68.905 68.868 0.025 0.000 0.871 128 T HN 0.271 nan 8.240 nan 0.000 0.454 129 K N 0.996 121.429 120.400 0.056 0.000 2.001 129 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 129 K C 2.346 178.981 176.600 0.058 0.000 1.048 129 K CA 1.405 57.721 56.287 0.047 0.000 0.932 129 K CB -0.109 32.415 32.500 0.039 0.000 0.715 129 K HN 0.343 nan 8.250 nan 0.000 0.437 130 E N 0.011 120.274 120.200 0.106 0.000 2.070 130 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 130 E C 1.809 178.511 176.600 0.169 0.000 1.004 130 E CA 1.310 57.792 56.400 0.136 0.000 0.805 130 E CB -0.177 29.700 29.700 0.295 0.000 0.744 130 E HN 0.442 nan 8.360 nan 0.000 0.451 131 A N 1.424 124.371 122.820 0.210 0.000 1.908 131 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 131 A C 2.114 179.806 177.584 0.180 0.000 1.181 131 A CA 1.870 54.062 52.037 0.258 0.000 0.627 131 A CB -0.499 18.601 19.000 0.166 0.000 0.818 131 A HN 0.217 nan 8.150 nan 0.000 0.445 132 K N -0.418 120.046 120.400 0.106 0.000 1.991 132 K HA 0.021 4.341 4.320 -0.001 0.000 0.207 132 K C 2.002 178.626 176.600 0.040 0.000 1.045 132 K CA 1.119 57.452 56.287 0.077 0.000 0.937 132 K CB -0.335 32.198 32.500 0.056 0.000 0.720 132 K HN 0.435 nan 8.250 nan 0.000 0.438 133 L N 0.933 122.157 121.223 0.002 0.000 2.046 133 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 133 L C 2.445 179.240 176.870 -0.125 0.000 1.077 133 L CA 1.063 55.874 54.840 -0.049 0.000 0.747 133 L CB -0.194 41.822 42.059 -0.071 0.000 0.896 133 L HN 0.092 nan 8.230 nan 0.000 0.432 134 V N -1.588 118.194 119.914 -0.221 0.000 2.426 134 V HA -0.133 3.987 4.120 -0.001 0.000 0.242 134 V C 1.396 177.074 176.094 -0.693 0.000 1.036 134 V CA 1.349 63.323 62.300 -0.543 0.000 1.044 134 V CB -0.183 31.138 31.823 -0.837 0.000 0.688 134 V HN 0.257 nan 8.190 nan 0.000 0.462 135 F N 0.100 120.016 119.950 -0.056 0.000 2.653 135 F HA 0.576 5.102 4.527 -0.001 0.000 0.304 135 F C 1.648 177.481 175.800 0.054 0.000 1.092 135 F CA 0.654 58.590 58.000 -0.106 0.000 1.279 135 F CB 0.449 39.136 39.000 -0.522 0.000 1.044 135 F HN 0.218 nan 8.300 nan 0.000 0.564 136 G N -0.160 108.764 108.800 0.207 0.000 2.254 136 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.225 136 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.225 136 G C 1.329 176.326 174.900 0.161 0.000 1.003 136 G CA 0.038 45.266 45.100 0.213 0.000 0.622 136 G HN 1.072 nan 8.290 nan 0.000 0.507 137 G N 0.014 108.914 108.800 0.166 0.000 2.345 137 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 137 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 137 G C 0.189 175.180 174.900 0.152 0.000 1.058 137 G CA 0.931 46.112 45.100 0.136 0.000 0.632 137 G HN 1.536 nan 8.290 nan 0.000 0.508 138 D N 2.714 123.234 120.400 0.199 0.000 2.570 138 D HA 0.187 4.827 4.640 -0.001 0.000 0.243 138 D C -0.598 175.839 176.300 0.228 0.000 1.171 138 D CA -0.540 53.592 54.000 0.219 0.000 0.879 138 D CB 1.032 42.025 40.800 0.322 0.000 1.143 138 D HN 0.193 nan 8.370 nan 0.000 0.511 139 P HA -0.106 nan 4.420 nan 0.000 0.223 139 P C 0.532 177.918 177.300 0.143 0.000 1.144 139 P CA 0.974 64.146 63.100 0.120 0.000 0.783 139 P CB 0.260 32.007 31.700 0.079 0.000 0.771 140 E N -2.674 117.653 120.200 0.212 0.000 2.447 140 E HA -0.050 4.300 4.350 -0.001 0.000 0.195 140 E C 0.674 177.429 176.600 0.258 0.000 1.028 140 E CA -0.121 56.420 56.400 0.236 0.000 0.876 140 E CB -0.171 29.682 29.700 0.255 0.000 0.885 140 E HN 0.380 nan 8.360 nan 0.000 0.500 141 H N 1.764 120.930 119.070 0.161 0.000 2.964 141 H HA -0.009 4.546 4.556 -0.001 0.000 0.328 141 H C -1.817 173.385 175.328 -0.210 0.000 1.030 141 H CA -1.489 54.415 56.048 -0.240 0.000 1.445 141 H CB 1.217 30.881 29.762 -0.164 0.000 1.449 141 H HN -0.138 nan 8.280 nan 0.000 0.581 142 P HA -0.200 nan 4.420 nan 0.000 0.216 142 P C 0.972 178.292 177.300 0.032 0.000 1.157 142 P CA 2.604 65.663 63.100 -0.068 0.000 0.880 142 P CB 0.020 31.601 31.700 -0.198 0.000 0.791 143 A N -1.901 120.957 122.820 0.062 0.000 2.168 143 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 143 A C 2.104 179.456 177.584 -0.386 0.000 1.152 143 A CA 1.029 52.827 52.037 -0.399 0.000 0.716 143 A CB -1.302 16.990 19.000 -1.180 0.000 0.794 143 A HN 0.160 nan 8.150 nan 0.000 0.465 144 I N -1.243 119.218 120.570 -0.182 0.000 2.628 144 I HA -0.082 4.087 4.170 -0.001 0.000 0.255 144 I C 2.006 178.136 176.117 0.021 0.000 1.119 144 I CA 0.465 61.722 61.300 -0.072 0.000 1.448 144 I CB 0.016 38.026 38.000 0.016 0.000 1.133 144 I HN 0.080 nan 8.210 nan 0.000 0.438 145 V N 0.435 120.381 119.914 0.053 0.000 2.720 145 V HA -0.296 3.823 4.120 -0.001 0.000 0.256 145 V C 2.109 178.243 176.094 0.066 0.000 1.082 145 V CA 1.798 64.132 62.300 0.057 0.000 1.101 145 V CB -0.830 31.029 31.823 0.061 0.000 0.693 145 V HN 0.453 nan 8.190 nan 0.000 0.479 146 Y N -0.115 120.152 120.300 -0.056 0.000 2.262 146 Y HA -0.004 4.545 4.550 -0.001 0.000 0.295 146 Y C 2.083 177.959 175.900 -0.040 0.000 1.121 146 Y CA 1.099 59.168 58.100 -0.051 0.000 1.144 146 Y CB 0.008 38.426 38.460 -0.070 0.000 1.043 146 Y HN 0.208 nan 8.280 nan 0.000 0.528 147 L N 1.089 122.356 121.223 0.074 0.000 2.353 147 L HA -0.145 4.195 4.340 -0.001 0.000 0.220 147 L C 0.825 177.677 176.870 -0.031 0.000 1.133 147 L CA 1.691 56.554 54.840 0.038 0.000 0.798 147 L CB -0.651 41.460 42.059 0.086 0.000 0.922 147 L HN 0.277 nan 8.230 nan 0.000 0.445 148 N N -1.066 117.608 118.700 -0.045 0.000 2.205 148 N HA 0.083 4.822 4.740 -0.001 0.000 0.201 148 N C 0.325 175.788 175.510 -0.078 0.000 1.128 148 N CA 0.217 53.238 53.050 -0.048 0.000 0.867 148 N CB 0.269 38.746 38.487 -0.016 0.000 0.996 148 N HN 0.342 nan 8.380 nan 0.000 0.503 149 N N -1.392 117.232 118.700 -0.127 0.000 2.143 149 N HA 0.179 4.918 4.740 -0.001 0.000 0.229 149 N C 0.292 175.676 175.510 -0.210 0.000 1.294 149 N CA 0.212 53.184 53.050 -0.130 0.000 0.883 149 N CB 1.236 39.675 38.487 -0.081 0.000 1.148 149 N HN -0.073 nan 8.380 nan 0.000 0.511 150 T N -1.624 112.725 114.554 -0.340 0.000 3.602 150 T HA 0.168 4.518 4.350 -0.001 0.000 0.287 150 T C 0.226 174.723 174.700 -0.339 0.000 0.967 150 T CA -0.055 61.791 62.100 -0.423 0.000 1.111 150 T CB 0.697 69.065 68.868 -0.833 0.000 1.156 150 T HN -0.263 nan 8.240 nan 0.000 0.470 151 V N 4.342 124.037 119.914 -0.364 0.000 2.617 151 V HA 0.119 4.238 4.120 -0.001 0.000 0.304 151 V C 0.596 176.649 176.094 -0.068 0.000 1.040 151 V CA 0.090 62.312 62.300 -0.130 0.000 1.149 151 V CB 0.222 32.051 31.823 0.010 0.000 0.914 151 V HN 0.236 nan 8.190 nan 0.000 0.487 152 K N 3.414 123.804 120.400 -0.016 0.000 2.136 152 K HA 0.138 4.458 4.320 -0.001 0.000 0.237 152 K C 1.350 177.927 176.600 -0.037 0.000 1.048 152 K CA -0.227 56.055 56.287 -0.009 0.000 0.880 152 K CB 0.246 32.763 32.500 0.028 0.000 1.105 152 K HN 0.737 nan 8.250 nan 0.000 0.507 153 E N -0.388 119.785 120.200 -0.045 0.000 2.150 153 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 153 E C -0.376 175.882 176.600 -0.570 0.000 0.985 153 E CA 1.002 57.232 56.400 -0.283 0.000 0.814 153 E CB 0.213 29.767 29.700 -0.244 0.000 0.752 153 E HN 0.300 nan 8.360 nan 0.000 0.466 154 F N -1.000 118.853 119.950 -0.162 0.000 2.579 154 F HA 0.414 4.940 4.527 -0.001 0.000 0.324 154 F C -0.468 175.241 175.800 -0.152 0.000 1.058 154 F CA -0.883 56.975 58.000 -0.237 0.000 0.944 154 F CB 0.991 39.881 39.000 -0.183 0.000 1.245 154 F HN -0.178 nan 8.300 nan 0.000 0.477 155 Y N 1.495 121.560 120.300 -0.392 0.000 2.387 155 Y HA 0.612 5.161 4.550 -0.001 0.000 0.336 155 Y C -0.172 175.355 175.900 -0.621 0.000 1.067 155 Y CA -1.117 56.620 58.100 -0.604 0.000 1.114 155 Y CB 2.004 39.876 38.460 -0.980 0.000 1.208 155 Y HN 0.277 nan 8.280 nan 0.000 0.458 156 I N 3.136 123.587 120.570 -0.199 0.000 2.460 156 I HA 0.242 4.412 4.170 -0.001 0.000 0.277 156 I C 0.586 176.700 176.117 -0.004 0.000 1.057 156 I CA -0.327 60.903 61.300 -0.118 0.000 1.179 156 I CB 0.780 38.731 38.000 -0.082 0.000 1.329 156 I HN 0.684 nan 8.210 nan 0.000 0.478 157 G N 3.617 112.470 108.800 0.089 0.000 2.594 157 G HA2 0.573 4.532 3.960 -0.001 0.000 0.243 157 G HA3 0.573 4.532 3.960 -0.001 0.000 0.243 157 G C 0.022 175.007 174.900 0.141 0.000 1.229 157 G CA 0.050 45.263 45.100 0.189 0.000 0.843 157 G HN 0.824 nan 8.290 nan 0.000 0.578 158 G N 0.341 109.227 108.800 0.143 0.000 2.308 158 G HA2 0.356 4.315 3.960 -0.001 0.000 0.288 158 G HA3 0.356 4.315 3.960 -0.001 0.000 0.288 158 G C -0.771 174.188 174.900 0.099 0.000 1.722 158 G CA -0.997 44.168 45.100 0.109 0.000 0.924 158 G HN 0.571 nan 8.290 nan 0.000 0.732 159 K N 1.030 121.467 120.400 0.062 0.000 2.414 159 K HA 0.388 4.707 4.320 -0.001 0.000 0.272 159 K C 0.759 177.386 176.600 0.046 0.000 0.993 159 K CA -0.331 55.978 56.287 0.038 0.000 0.964 159 K CB 0.714 33.228 32.500 0.023 0.000 0.925 159 K HN 0.409 nan 8.250 nan 0.000 0.487 160 I N 1.742 122.327 120.570 0.026 0.000 2.525 160 I HA 0.245 4.414 4.170 -0.001 0.000 0.301 160 I C 0.151 176.278 176.117 0.016 0.000 0.992 160 I CA -0.505 60.813 61.300 0.030 0.000 1.162 160 I CB 1.597 39.599 38.000 0.003 0.000 1.332 160 I HN 0.464 nan 8.210 nan 0.000 0.458 161 E N 3.177 123.390 120.200 0.022 0.000 2.191 161 E HA 0.545 4.894 4.350 -0.001 0.000 0.263 161 E C -0.714 175.891 176.600 0.009 0.000 0.881 161 E CA -0.677 55.729 56.400 0.011 0.000 0.757 161 E CB 2.197 31.905 29.700 0.012 0.000 1.147 161 E HN 0.712 nan 8.360 nan 0.000 0.414 162 A N 2.898 125.718 122.820 -0.001 0.000 2.409 162 A HA 0.230 4.549 4.320 -0.001 0.000 0.267 162 A C 0.784 178.364 177.584 -0.006 0.000 1.127 162 A CA -0.260 51.774 52.037 -0.005 0.000 0.795 162 A CB 0.598 19.588 19.000 -0.017 0.000 1.061 162 A HN 0.561 nan 8.150 nan 0.000 0.502 163 V N 1.662 121.573 119.914 -0.005 0.000 2.911 163 V HA 0.311 4.430 4.120 -0.001 0.000 0.237 163 V C 0.202 176.286 176.094 -0.017 0.000 1.156 163 V CA 0.724 63.019 62.300 -0.008 0.000 1.180 163 V CB -0.038 31.783 31.823 -0.003 0.000 0.932 163 V HN 0.737 nan 8.190 nan 0.000 0.483 164 N N 1.442 120.130 118.700 -0.021 0.000 2.235 164 N HA 0.372 5.112 4.740 -0.001 0.000 0.293 164 N C -1.453 174.030 175.510 -0.045 0.000 1.083 164 N CA -0.507 52.522 53.050 -0.034 0.000 0.801 164 N CB 2.353 40.818 38.487 -0.036 0.000 1.559 164 N HN 0.669 nan 8.380 nan 0.000 0.472 165 K N 0.895 121.260 120.400 -0.059 0.000 2.185 165 K HA 0.381 4.700 4.320 -0.001 0.000 0.271 165 K C -0.243 176.288 176.600 -0.115 0.000 1.013 165 K CA -0.614 55.630 56.287 -0.071 0.000 0.943 165 K CB 0.720 33.180 32.500 -0.066 0.000 0.998 165 K HN 0.168 nan 8.250 nan 0.000 0.468 166 L N 2.347 123.486 121.223 -0.141 0.000 2.529 166 L HA -0.026 4.313 4.340 -0.001 0.000 0.287 166 L C 0.193 176.815 176.870 -0.413 0.000 1.241 166 L CA 0.538 55.214 54.840 -0.272 0.000 0.857 166 L CB -0.337 41.522 42.059 -0.333 0.000 1.113 166 L HN 0.634 nan 8.230 nan 0.000 0.504 167 N N 2.013 120.437 118.700 -0.461 0.000 2.434 167 N HA 0.286 5.025 4.740 -0.001 0.000 0.272 167 N C -0.657 174.393 175.510 -0.768 0.000 1.040 167 N CA -0.337 52.386 53.050 -0.545 0.000 0.956 167 N CB 0.866 39.108 38.487 -0.409 0.000 1.108 167 N HN 0.444 nan 8.380 nan 0.000 0.481 168 H N 1.589 120.353 119.070 -0.509 0.000 2.600 168 H HA 0.199 4.755 4.556 -0.001 0.000 0.357 168 H C -0.111 174.884 175.328 -0.556 0.000 1.106 168 H CA -0.287 55.543 56.048 -0.363 0.000 1.193 168 H CB 1.348 31.007 29.762 -0.171 0.000 1.594 168 H HN 0.582 nan 8.280 nan 0.000 0.526 169 Y N -0.129 120.229 120.300 0.097 0.000 2.444 169 Y HA -0.010 4.539 4.550 -0.001 0.000 0.249 169 Y C 0.722 176.628 175.900 0.010 0.000 1.134 169 Y CA -0.444 57.679 58.100 0.038 0.000 1.261 169 Y CB 0.795 39.265 38.460 0.017 0.000 1.143 169 Y HN 0.506 nan 8.280 nan 0.000 0.523 170 D N -0.751 119.722 120.400 0.122 0.000 2.198 170 D HA 0.044 4.683 4.640 -0.001 0.000 0.245 170 D C -0.363 175.883 176.300 -0.090 0.000 1.079 170 D CA -0.734 53.220 54.000 -0.077 0.000 0.854 170 D CB 0.713 41.542 40.800 0.048 0.000 1.148 170 D HN 0.353 nan 8.370 nan 0.000 0.456 171 Y N 0.098 120.465 120.300 0.113 0.000 3.037 171 Y HA -0.310 4.239 4.550 -0.001 0.000 0.204 171 Y C 1.801 177.689 175.900 -0.020 0.000 1.275 171 Y CA 0.394 58.517 58.100 0.038 0.000 1.066 171 Y CB -2.067 36.407 38.460 0.022 0.000 1.305 171 Y HN 0.421 nan 8.280 nan 0.000 0.499 172 V N -2.630 117.307 119.914 0.038 0.000 2.469 172 V HA -0.282 3.838 4.120 -0.001 0.000 0.251 172 V C 2.185 178.221 176.094 -0.097 0.000 1.064 172 V CA 1.816 64.095 62.300 -0.034 0.000 1.066 172 V CB -0.711 31.076 31.823 -0.059 0.000 0.667 172 V HN 0.620 nan 8.190 nan 0.000 0.461 173 A N 0.486 123.266 122.820 -0.066 0.000 2.015 173 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 173 A C 2.167 179.618 177.584 -0.222 0.000 1.163 173 A CA 1.866 53.811 52.037 -0.153 0.000 0.646 173 A CB -0.570 18.394 19.000 -0.061 0.000 0.806 173 A HN 0.613 nan 8.150 nan 0.000 0.448 174 L N -1.009 120.186 121.223 -0.047 0.000 2.558 174 L HA 0.089 4.429 4.340 -0.001 0.000 0.225 174 L C 0.654 177.567 176.870 0.073 0.000 1.128 174 L CA -0.039 54.829 54.840 0.046 0.000 0.868 174 L CB -0.080 42.013 42.059 0.057 0.000 1.006 174 L HN 0.202 nan 8.230 nan 0.000 0.454 175 R N 0.036 120.494 120.500 -0.069 0.000 2.202 175 R HA 0.362 4.701 4.340 -0.001 0.000 0.334 175 R C -1.465 174.772 176.300 -0.104 0.000 1.036 175 R CA -0.256 55.824 56.100 -0.032 0.000 0.878 175 R CB 0.651 30.912 30.300 -0.065 0.000 1.067 175 R HN -0.083 nan 8.270 nan 0.000 0.457 176 Y N 0.648 120.934 120.300 -0.023 0.000 2.376 176 Y HA 0.167 4.716 4.550 -0.001 0.000 0.340 176 Y C 0.860 176.767 175.900 0.011 0.000 0.965 176 Y CA -0.737 57.344 58.100 -0.032 0.000 1.078 176 Y CB 2.122 40.546 38.460 -0.060 0.000 1.193 176 Y HN 0.565 nan 8.280 nan 0.000 0.452 177 T N -0.274 114.339 114.554 0.099 0.000 2.849 177 T HA 0.221 4.570 4.350 -0.001 0.000 0.284 177 T C -2.099 172.547 174.700 -0.090 0.000 1.004 177 T CA -1.939 60.157 62.100 -0.007 0.000 1.021 177 T CB 1.407 70.243 68.868 -0.053 0.000 1.013 177 T HN 0.313 nan 8.240 nan 0.000 0.527 178 P HA 0.033 nan 4.420 nan 0.000 0.222 178 P C 1.422 178.612 177.300 -0.183 0.000 1.147 178 P CA 1.080 63.930 63.100 -0.417 0.000 0.790 178 P CB -0.232 31.147 31.700 -0.534 0.000 0.780 179 A N -0.030 122.713 122.820 -0.127 0.000 1.897 179 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 179 A C 2.116 179.656 177.584 -0.073 0.000 1.181 179 A CA 1.353 53.340 52.037 -0.083 0.000 0.620 179 A CB -1.033 17.929 19.000 -0.064 0.000 0.821 179 A HN 0.139 nan 8.150 nan 0.000 0.443 180 E N -0.444 119.729 120.200 -0.046 0.000 2.058 180 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 180 E C 1.858 178.435 176.600 -0.039 0.000 0.997 180 E CA 1.141 57.543 56.400 0.003 0.000 0.801 180 E CB -0.252 29.486 29.700 0.063 0.000 0.746 180 E HN 0.371 nan 8.360 nan 0.000 0.450 181 L N 1.067 122.205 121.223 -0.141 0.000 2.017 181 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 181 L C 2.245 178.647 176.870 -0.780 0.000 1.073 181 L CA 1.664 56.160 54.840 -0.573 0.000 0.745 181 L CB -0.631 41.141 42.059 -0.478 0.000 0.894 181 L HN 0.007 nan 8.230 nan 0.000 0.432 182 R N -1.641 118.656 120.500 -0.339 0.000 2.091 182 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 182 R C 2.222 178.458 176.300 -0.107 0.000 1.136 182 R CA 1.332 57.355 56.100 -0.127 0.000 0.959 182 R CB -0.512 29.777 30.300 -0.018 0.000 0.856 182 R HN 0.192 nan 8.270 nan 0.000 0.437 183 V N 0.114 119.963 119.914 -0.109 0.000 2.261 183 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 183 V C 2.111 178.136 176.094 -0.115 0.000 1.047 183 V CA 2.288 64.544 62.300 -0.073 0.000 1.015 183 V CB -0.593 31.201 31.823 -0.048 0.000 0.642 183 V HN 0.400 nan 8.190 nan 0.000 0.446 184 H N -0.017 118.890 119.070 -0.270 0.000 2.252 184 H HA -0.245 4.311 4.556 -0.001 0.000 0.292 184 H C 2.048 177.169 175.328 -0.344 0.000 1.082 184 H CA 2.589 58.428 56.048 -0.349 0.000 1.229 184 H CB -0.626 28.854 29.762 -0.469 0.000 1.353 184 H HN 0.437 nan 8.280 nan 0.000 0.488 185 F N -0.325 119.455 119.950 -0.284 0.000 2.147 185 F HA -0.267 4.260 4.527 -0.001 0.000 0.301 185 F C 2.452 178.157 175.800 -0.158 0.000 1.084 185 F CA 1.061 58.924 58.000 -0.229 0.000 1.268 185 F CB -0.216 38.836 39.000 0.086 0.000 1.009 185 F HN 0.350 nan 8.300 nan 0.000 0.486 186 D N 0.190 120.618 120.400 0.046 0.000 2.123 186 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 186 D C 2.068 178.337 176.300 -0.052 0.000 0.976 186 D CA 0.995 55.009 54.000 0.024 0.000 0.831 186 D CB 0.015 40.826 40.800 0.018 0.000 0.974 186 D HN 0.036 nan 8.370 nan 0.000 0.469 187 K N -0.297 120.017 120.400 -0.143 0.000 2.097 187 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 187 K C 1.313 177.820 176.600 -0.154 0.000 1.049 187 K CA 0.713 56.913 56.287 -0.144 0.000 0.933 187 K CB -0.002 32.389 32.500 -0.183 0.000 0.717 187 K HN 0.296 nan 8.250 nan 0.000 0.442 188 L N 0.132 121.193 121.223 -0.271 0.000 2.688 188 L HA 0.186 4.525 4.340 -0.001 0.000 0.234 188 L C 0.926 177.858 176.870 0.102 0.000 1.192 188 L CA -0.026 54.690 54.840 -0.207 0.000 0.984 188 L CB -0.112 41.552 42.059 -0.659 0.000 1.232 188 L HN 0.294 nan 8.230 nan 0.000 0.465 189 G N -1.002 107.856 108.800 0.096 0.000 2.200 189 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.267 189 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.267 189 G C -0.097 174.975 174.900 0.288 0.000 0.993 189 G CA -0.171 45.027 45.100 0.163 0.000 0.701 189 G HN 0.322 nan 8.290 nan 0.000 0.524 190 W N 0.390 121.682 121.300 -0.013 0.000 2.223 190 W HA 0.565 5.225 4.660 -0.000 0.000 0.334 190 W C 1.176 177.669 176.519 -0.042 0.000 1.334 190 W CA 0.274 57.596 57.345 -0.038 0.000 1.246 190 W CB 0.673 30.113 29.460 -0.034 0.000 1.184 190 W HN 0.061 nan 8.180 nan 0.000 0.563 191 S N 1.647 117.376 115.700 0.048 0.000 3.148 191 S HA 0.227 4.697 4.470 -0.001 0.000 0.246 191 S C 0.335 174.916 174.600 -0.031 0.000 1.041 191 S CA -0.168 58.046 58.200 0.022 0.000 0.813 191 S CB 0.247 63.454 63.200 0.012 0.000 0.813 191 S HN 0.313 nan 8.310 nan 0.000 0.546 192 R N 1.432 121.875 120.500 -0.096 0.000 2.312 192 R HA 0.639 4.978 4.340 -0.001 0.000 0.311 192 R C -1.516 174.640 176.300 -0.240 0.000 1.004 192 R CA -0.089 55.960 56.100 -0.086 0.000 0.902 192 R CB 1.451 31.680 30.300 -0.118 0.000 1.073 192 R HN 0.071 nan 8.270 nan 0.000 0.457 193 V N 3.992 123.799 119.914 -0.178 0.000 2.569 193 V HA 0.243 4.362 4.120 -0.001 0.000 0.301 193 V C -0.461 175.561 176.094 -0.119 0.000 1.044 193 V CA -0.894 61.226 62.300 -0.300 0.000 0.874 193 V CB 2.144 33.650 31.823 -0.527 0.000 1.002 193 V HN 0.447 nan 8.190 nan 0.000 0.424 194 V N 4.449 124.279 119.914 -0.140 0.000 2.364 194 V HA 0.693 4.812 4.120 -0.001 0.000 0.272 194 V C 0.658 176.777 176.094 0.041 0.000 1.036 194 V CA -0.245 62.050 62.300 -0.009 0.000 0.880 194 V CB 1.409 33.192 31.823 -0.066 0.000 0.991 194 V HN 0.993 nan 8.190 nan 0.000 0.460 195 A N 5.453 128.364 122.820 0.152 0.000 2.310 195 A HA 0.808 5.127 4.320 -0.001 0.000 0.299 195 A C -0.967 176.758 177.584 0.234 0.000 1.147 195 A CA -0.339 51.817 52.037 0.199 0.000 0.818 195 A CB 0.683 19.848 19.000 0.274 0.000 1.096 195 A HN 0.768 nan 8.150 nan 0.000 0.495 196 F N 1.795 121.765 119.950 0.034 0.000 2.493 196 F HA 0.571 5.097 4.527 -0.001 0.000 0.329 196 F C -0.246 175.576 175.800 0.036 0.000 1.126 196 F CA -0.723 57.260 58.000 -0.029 0.000 0.937 196 F CB 2.018 40.987 39.000 -0.052 0.000 1.146 196 F HN 0.630 nan 8.300 nan 0.000 0.442 197 Q N 4.685 124.160 119.800 -0.543 0.000 2.271 197 Q HA 0.642 4.982 4.340 -0.001 0.000 0.258 197 Q C -1.173 174.317 176.000 -0.849 0.000 0.936 197 Q CA -0.059 55.492 55.803 -0.419 0.000 0.909 197 Q CB 1.829 30.640 28.738 0.122 0.000 1.253 197 Q HN 0.824 nan 8.270 nan 0.000 0.440 198 T N 2.278 116.453 114.554 -0.631 0.000 2.802 198 T HA 0.577 4.926 4.350 -0.001 0.000 0.311 198 T C -1.155 173.402 174.700 -0.239 0.000 1.405 198 T CA -0.543 61.263 62.100 -0.491 0.000 1.016 198 T CB 0.778 69.336 68.868 -0.516 0.000 1.352 198 T HN 0.811 nan 8.240 nan 0.000 0.498 199 R N 1.371 121.800 120.500 -0.118 0.000 2.569 199 R HA 0.417 4.757 4.340 -0.001 0.000 0.422 199 R C -0.375 175.937 176.300 0.019 0.000 0.980 199 R CA -0.713 55.368 56.100 -0.032 0.000 1.164 199 R CB 0.052 30.331 30.300 -0.036 0.000 1.520 199 R HN 0.334 nan 8.270 nan 0.000 0.567 200 N N 0.974 119.691 118.700 0.028 0.000 2.577 200 N HA 0.330 5.069 4.740 -0.001 0.000 0.285 200 N C -2.272 173.220 175.510 -0.029 0.000 1.309 200 N CA -1.873 51.183 53.050 0.010 0.000 0.798 200 N CB 1.566 40.061 38.487 0.013 0.000 1.463 200 N HN -0.326 nan 8.380 nan 0.000 0.518 201 P HA -0.130 nan 4.420 nan 0.000 0.214 201 P C -0.284 176.768 177.300 -0.414 0.000 1.164 201 P CA 1.689 64.585 63.100 -0.341 0.000 0.942 201 P CB 0.229 31.762 31.700 -0.278 0.000 0.791 202 M N -2.698 116.646 119.600 -0.426 0.000 4.045 202 M HA -0.103 4.376 4.480 -0.001 0.000 0.157 202 M C -0.697 175.463 176.300 -0.234 0.000 1.532 202 M CA 0.123 55.291 55.300 -0.220 0.000 1.096 202 M CB -0.839 31.793 32.600 0.053 0.000 1.346 202 M HN 0.250 nan 8.290 nan 0.000 0.193 203 H N 0.778 120.053 119.070 0.341 0.000 2.858 203 H HA 0.463 5.018 4.556 -0.001 0.000 0.318 203 H C 0.744 175.972 175.328 -0.166 0.000 1.419 203 H CA -0.830 55.166 56.048 -0.086 0.000 1.373 203 H CB 0.620 30.067 29.762 -0.525 0.000 1.915 203 H HN 0.570 nan 8.280 nan 0.000 0.704 204 R N 1.076 121.484 120.500 -0.153 0.000 2.133 204 R HA -0.207 4.132 4.340 -0.001 0.000 0.245 204 R C 2.077 178.179 176.300 -0.329 0.000 1.137 204 R CA 2.301 58.255 56.100 -0.243 0.000 0.947 204 R CB -1.095 28.966 30.300 -0.398 0.000 0.865 204 R HN 0.714 nan 8.270 nan 0.000 0.437 205 A N -0.787 121.803 122.820 -0.383 0.000 1.908 205 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 205 A C 2.050 179.410 177.584 -0.374 0.000 1.181 205 A CA 2.023 53.835 52.037 -0.376 0.000 0.627 205 A CB -0.911 17.868 19.000 -0.368 0.000 0.818 205 A HN 0.706 nan 8.150 nan 0.000 0.445 206 H N -1.509 117.404 119.070 -0.261 0.000 2.353 206 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 206 H C 2.376 177.487 175.328 -0.362 0.000 1.090 206 H CA 1.325 57.168 56.048 -0.342 0.000 1.327 206 H CB 0.026 29.632 29.762 -0.260 0.000 1.383 206 H HN 0.302 nan 8.280 nan 0.000 0.508 207 R N 1.258 121.649 120.500 -0.182 0.000 2.075 207 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 207 R C 1.485 177.547 176.300 -0.397 0.000 1.126 207 R CA 1.363 57.247 56.100 -0.360 0.000 0.963 207 R CB -0.011 30.083 30.300 -0.343 0.000 0.858 207 R HN 0.392 nan 8.270 nan 0.000 0.435 208 E N 0.828 120.807 120.200 -0.369 0.000 2.150 208 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 208 E C 2.068 178.521 176.600 -0.244 0.000 0.985 208 E CA 0.402 56.590 56.400 -0.353 0.000 0.814 208 E CB -0.168 29.225 29.700 -0.511 0.000 0.752 208 E HN 0.308 nan 8.360 nan 0.000 0.466 209 L N 1.059 122.134 121.223 -0.247 0.000 1.988 209 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 209 L C 2.678 179.455 176.870 -0.156 0.000 1.071 209 L CA 2.255 56.975 54.840 -0.200 0.000 0.744 209 L CB -1.212 40.674 42.059 -0.289 0.000 0.893 209 L HN 0.276 nan 8.230 nan 0.000 0.433 210 T N -2.681 111.754 114.554 -0.198 0.000 2.720 210 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 210 T C 1.890 176.564 174.700 -0.043 0.000 1.037 210 T CA 1.505 63.532 62.100 -0.121 0.000 1.144 210 T CB -1.026 67.775 68.868 -0.112 0.000 0.864 210 T HN 0.101 nan 8.240 nan 0.000 0.444 211 V N 2.048 121.934 119.914 -0.047 0.000 2.255 211 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 211 V C 3.053 179.107 176.094 -0.067 0.000 1.051 211 V CA 2.095 64.367 62.300 -0.047 0.000 1.018 211 V CB -0.741 31.009 31.823 -0.122 0.000 0.641 211 V HN 0.455 nan 8.190 nan 0.000 0.445 212 R N -0.010 120.443 120.500 -0.078 0.000 2.083 212 R HA -0.186 4.154 4.340 -0.001 0.000 0.237 212 R C 2.466 178.735 176.300 -0.051 0.000 1.137 212 R CA 1.604 57.671 56.100 -0.056 0.000 0.951 212 R CB -0.741 29.534 30.300 -0.043 0.000 0.851 212 R HN 0.556 nan 8.270 nan 0.000 0.434 213 A N 1.458 124.249 122.820 -0.049 0.000 1.849 213 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 213 A C 2.433 179.956 177.584 -0.103 0.000 1.202 213 A CA 2.037 54.043 52.037 -0.053 0.000 0.629 213 A CB -1.078 17.903 19.000 -0.033 0.000 0.834 213 A HN 0.431 nan 8.150 nan 0.000 0.447 214 A N -0.450 122.301 122.820 -0.116 0.000 1.881 214 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 214 A C 2.265 179.758 177.584 -0.152 0.000 1.215 214 A CA 2.178 54.117 52.037 -0.164 0.000 0.648 214 A CB -0.669 18.243 19.000 -0.147 0.000 0.832 214 A HN 0.577 nan 8.150 nan 0.000 0.455 215 R N -0.290 120.145 120.500 -0.107 0.000 2.091 215 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 215 R C 2.741 178.992 176.300 -0.082 0.000 1.136 215 R CA 1.888 57.934 56.100 -0.089 0.000 0.959 215 R CB -0.399 29.863 30.300 -0.062 0.000 0.856 215 R HN 0.789 nan 8.270 nan 0.000 0.437 216 S N 0.411 116.068 115.700 -0.072 0.000 2.371 216 S HA -0.047 4.423 4.470 -0.001 0.000 0.224 216 S C 1.606 176.160 174.600 -0.076 0.000 1.029 216 S CA 0.607 58.773 58.200 -0.057 0.000 0.978 216 S CB 0.006 63.186 63.200 -0.033 0.000 0.833 216 S HN 0.147 nan 8.310 nan 0.000 0.466 217 R N 1.238 121.664 120.500 -0.124 0.000 2.363 217 R HA 0.243 4.583 4.340 -0.001 0.000 0.236 217 R C -0.107 176.077 176.300 -0.194 0.000 0.966 217 R CA 0.001 55.995 56.100 -0.175 0.000 1.100 217 R CB -0.979 29.108 30.300 -0.355 0.000 1.125 217 R HN 0.451 nan 8.270 nan 0.000 0.514 218 Q N -0.711 118.999 119.800 -0.150 0.000 2.437 218 Q HA -0.205 4.135 4.340 -0.001 0.000 0.354 218 Q C -0.520 175.355 176.000 -0.208 0.000 1.402 218 Q CA 1.187 56.903 55.803 -0.146 0.000 1.020 218 Q CB -1.764 26.914 28.738 -0.101 0.000 1.220 218 Q HN 0.488 nan 8.270 nan 0.000 0.368 219 A N 0.524 123.185 122.820 -0.266 0.000 2.593 219 A HA 0.773 5.092 4.320 -0.001 0.000 0.290 219 A C -0.213 177.114 177.584 -0.430 0.000 1.126 219 A CA -0.803 51.020 52.037 -0.358 0.000 0.695 219 A CB 1.183 19.939 19.000 -0.406 0.000 1.290 219 A HN 0.215 nan 8.150 nan 0.000 0.414 220 N N -0.803 117.512 118.700 -0.641 0.000 2.447 220 N HA 0.585 5.324 4.740 -0.001 0.000 0.271 220 N C -0.882 174.317 175.510 -0.518 0.000 1.226 220 N CA -0.149 52.412 53.050 -0.814 0.000 0.980 220 N CB 1.507 38.851 38.487 -1.905 0.000 1.206 220 N HN 0.376 nan 8.380 nan 0.000 0.558 221 V N 1.304 120.994 119.914 -0.374 0.000 2.555 221 V HA 0.379 4.499 4.120 -0.001 0.000 0.302 221 V C -0.453 175.606 176.094 -0.058 0.000 1.038 221 V CA -0.845 61.344 62.300 -0.185 0.000 0.887 221 V CB 1.805 33.530 31.823 -0.165 0.000 0.991 221 V HN 0.415 nan 8.190 nan 0.000 0.434 222 L N 6.123 127.330 121.223 -0.028 0.000 2.318 222 L HA 0.610 4.950 4.340 -0.001 0.000 0.277 222 L C -0.521 176.345 176.870 -0.008 0.000 1.008 222 L CA 0.179 55.024 54.840 0.008 0.000 0.846 222 L CB 0.855 42.917 42.059 0.005 0.000 1.220 222 L HN 0.556 nan 8.230 nan 0.000 0.423 223 I N 5.122 125.659 120.570 -0.056 0.000 2.322 223 I HA 0.157 4.326 4.170 -0.001 0.000 0.292 223 I C 0.066 176.175 176.117 -0.014 0.000 1.060 223 I CA 0.034 61.328 61.300 -0.009 0.000 1.309 223 I CB 0.224 38.144 38.000 -0.135 0.000 1.415 223 I HN 0.643 nan 8.210 nan 0.000 0.492 224 H N 7.751 126.748 119.070 -0.121 0.000 2.369 224 H HA 0.291 4.846 4.556 -0.001 0.000 0.228 224 H C -2.286 172.857 175.328 -0.308 0.000 1.548 224 H CA -2.145 53.779 56.048 -0.206 0.000 1.275 224 H CB 0.619 30.284 29.762 -0.162 0.000 1.549 224 H HN 0.365 nan 8.280 nan 0.000 0.542 225 P HA -0.032 nan 4.420 nan 0.000 0.271 225 P C 0.103 177.185 177.300 -0.365 0.000 1.218 225 P CA -0.093 62.732 63.100 -0.457 0.000 0.780 225 P CB 2.215 33.394 31.700 -0.867 0.000 0.901 226 V N 3.789 123.526 119.914 -0.295 0.000 2.546 226 V HA 0.272 4.391 4.120 -0.001 0.000 0.284 226 V C 0.695 176.715 176.094 -0.122 0.000 1.050 226 V CA -0.029 62.124 62.300 -0.244 0.000 0.981 226 V CB 1.323 33.015 31.823 -0.218 0.000 0.990 226 V HN 0.487 nan 8.190 nan 0.000 0.474 227 V N 2.572 122.420 119.914 -0.110 0.000 3.049 227 V HA 1.034 5.154 4.120 -0.001 0.000 0.309 227 V C 0.070 176.122 176.094 -0.071 0.000 1.148 227 V CA -0.064 62.212 62.300 -0.040 0.000 0.990 227 V CB 1.510 33.349 31.823 0.027 0.000 1.039 227 V HN 0.853 nan 8.190 nan 0.000 0.430 228 G N 1.623 110.387 108.800 -0.060 0.000 2.736 228 G HA2 0.625 4.585 3.960 -0.001 0.000 0.229 228 G HA3 0.625 4.585 3.960 -0.001 0.000 0.229 228 G C -0.519 174.352 174.900 -0.048 0.000 1.380 228 G CA -1.245 43.839 45.100 -0.028 0.000 1.040 228 G HN 0.868 nan 8.290 nan 0.000 0.568 229 L N 0.977 122.214 121.223 0.024 0.000 2.367 229 L HA 0.221 4.560 4.340 -0.001 0.000 0.275 229 L C 0.583 177.427 176.870 -0.043 0.000 1.129 229 L CA -0.276 54.593 54.840 0.048 0.000 0.839 229 L CB 0.915 43.055 42.059 0.135 0.000 1.133 229 L HN 0.308 nan 8.230 nan 0.000 0.453 230 T N 3.806 118.301 114.554 -0.098 0.000 2.888 230 T HA 0.076 4.425 4.350 -0.001 0.000 0.301 230 T C 0.222 174.909 174.700 -0.022 0.000 1.001 230 T CA -0.389 61.584 62.100 -0.212 0.000 1.147 230 T CB 0.228 68.977 68.868 -0.199 0.000 0.931 230 T HN 0.308 nan 8.240 nan 0.000 0.541 231 K N 5.308 125.702 120.400 -0.009 0.000 2.284 231 K HA 0.166 4.485 4.320 -0.001 0.000 0.287 231 K C -1.771 174.933 176.600 0.175 0.000 1.081 231 K CA -2.018 54.326 56.287 0.096 0.000 0.910 231 K CB 1.264 33.821 32.500 0.096 0.000 1.088 231 K HN 0.298 nan 8.250 nan 0.000 0.478 232 P HA -0.229 nan 4.420 nan 0.000 0.222 232 P C 0.876 178.315 177.300 0.231 0.000 1.155 232 P CA 1.466 64.683 63.100 0.196 0.000 0.890 232 P CB 0.298 32.065 31.700 0.111 0.000 0.790 233 G N -1.988 106.929 108.800 0.194 0.000 3.575 233 G HA2 0.028 3.987 3.960 -0.001 0.000 0.273 233 G HA3 0.028 3.987 3.960 -0.001 0.000 0.273 233 G C -0.434 174.603 174.900 0.228 0.000 1.053 233 G CA -0.061 45.141 45.100 0.171 0.000 0.803 233 G HN 0.135 nan 8.290 nan 0.000 0.528 234 D N 1.636 122.225 120.400 0.315 0.000 2.470 234 D HA 0.096 4.736 4.640 -0.001 0.000 0.226 234 D C 1.713 178.273 176.300 0.433 0.000 1.196 234 D CA -0.636 53.528 54.000 0.272 0.000 0.979 234 D CB 0.056 40.961 40.800 0.175 0.000 1.059 234 D HN -0.032 nan 8.370 nan 0.000 0.515 235 I N 2.125 122.911 120.570 0.360 0.000 2.361 235 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 235 I C 1.525 177.836 176.117 0.323 0.000 1.133 235 I CA 0.779 62.323 61.300 0.407 0.000 1.413 235 I CB -0.665 37.453 38.000 0.196 0.000 1.073 235 I HN 0.334 nan 8.210 nan 0.000 0.424 236 D N 0.032 120.555 120.400 0.205 0.000 2.133 236 D HA -0.250 4.389 4.640 -0.001 0.000 0.195 236 D C 2.168 178.526 176.300 0.096 0.000 0.997 236 D CA 1.513 55.587 54.000 0.124 0.000 0.840 236 D CB -0.275 40.582 40.800 0.095 0.000 0.947 236 D HN 0.494 nan 8.370 nan 0.000 0.452 237 H N -0.830 118.233 119.070 -0.011 0.000 2.389 237 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 237 H C 1.794 176.991 175.328 -0.219 0.000 1.081 237 H CA 1.484 57.435 56.048 -0.162 0.000 1.345 237 H CB -0.454 29.133 29.762 -0.292 0.000 1.393 237 H HN 0.104 nan 8.280 nan 0.000 0.520 238 F N -0.113 119.857 119.950 0.033 0.000 2.186 238 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 238 F C 2.730 178.515 175.800 -0.025 0.000 1.090 238 F CA 1.443 59.474 58.000 0.051 0.000 1.307 238 F CB -0.747 38.340 39.000 0.145 0.000 1.019 238 F HN 0.143 nan 8.300 nan 0.000 0.489 239 T N -0.029 114.598 114.554 0.121 0.000 2.684 239 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 239 T C 2.241 176.877 174.700 -0.108 0.000 1.036 239 T CA 1.164 63.280 62.100 0.027 0.000 1.148 239 T CB -0.230 68.659 68.868 0.035 0.000 0.863 239 T HN 0.094 nan 8.240 nan 0.000 0.436 240 R N 0.501 120.896 120.500 -0.176 0.000 2.094 240 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 240 R C 2.419 178.454 176.300 -0.441 0.000 1.137 240 R CA 1.523 57.426 56.100 -0.328 0.000 0.943 240 R CB -0.893 29.266 30.300 -0.235 0.000 0.850 240 R HN 0.295 nan 8.270 nan 0.000 0.433 241 V N 0.825 120.530 119.914 -0.349 0.000 2.343 241 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 241 V C 2.479 178.415 176.094 -0.263 0.000 1.051 241 V CA 1.921 64.020 62.300 -0.335 0.000 1.036 241 V CB -0.530 30.756 31.823 -0.895 0.000 0.654 241 V HN 0.373 nan 8.190 nan 0.000 0.451 242 R N 0.110 120.495 120.500 -0.191 0.000 2.096 242 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 242 R C 2.450 178.690 176.300 -0.100 0.000 1.127 242 R CA 1.424 57.476 56.100 -0.081 0.000 0.968 242 R CB -0.639 29.664 30.300 0.005 0.000 0.861 242 R HN 0.553 nan 8.270 nan 0.000 0.440 243 A N 0.661 123.370 122.820 -0.185 0.000 1.851 243 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 243 A C 1.907 179.389 177.584 -0.170 0.000 1.195 243 A CA 1.383 53.291 52.037 -0.215 0.000 0.622 243 A CB -0.996 17.788 19.000 -0.360 0.000 0.831 243 A HN 0.366 nan 8.150 nan 0.000 0.444 244 Y N -0.075 120.155 120.300 -0.117 0.000 2.053 244 Y HA -0.336 4.214 4.550 -0.001 0.000 0.277 244 Y C 2.929 178.772 175.900 -0.094 0.000 1.159 244 Y CA 1.814 59.849 58.100 -0.108 0.000 1.125 244 Y CB -0.523 37.854 38.460 -0.139 0.000 0.969 244 Y HN 0.393 nan 8.280 nan 0.000 0.492 245 Q N -0.118 119.714 119.800 0.053 0.000 2.152 245 Q HA -0.257 4.082 4.340 -0.001 0.000 0.206 245 Q C 2.557 178.561 176.000 0.006 0.000 0.985 245 Q CA 1.389 57.198 55.803 0.010 0.000 0.863 245 Q CB -0.417 28.311 28.738 -0.016 0.000 0.904 245 Q HN 0.574 nan 8.270 nan 0.000 0.422 246 A N 0.912 123.728 122.820 -0.007 0.000 1.933 246 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 246 A C 2.007 179.568 177.584 -0.038 0.000 1.175 246 A CA 1.214 53.241 52.037 -0.017 0.000 0.628 246 A CB -0.481 18.508 19.000 -0.018 0.000 0.814 246 A HN 0.379 nan 8.150 nan 0.000 0.444 247 L N -0.781 120.426 121.223 -0.026 0.000 2.376 247 L HA 0.034 4.373 4.340 -0.001 0.000 0.219 247 L C 1.846 178.720 176.870 0.006 0.000 1.133 247 L CA 1.050 55.855 54.840 -0.058 0.000 0.816 247 L CB -0.463 41.611 42.059 0.025 0.000 0.933 247 L HN 0.289 nan 8.230 nan 0.000 0.449 248 L N 0.630 121.873 121.223 0.034 0.000 2.079 248 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 248 L C -0.327 176.586 176.870 0.071 0.000 1.081 248 L CA 1.849 56.724 54.840 0.059 0.000 0.752 248 L CB -1.916 40.149 42.059 0.009 0.000 0.896 248 L HN 0.314 nan 8.230 nan 0.000 0.433 249 P HA 0.007 nan 4.420 nan 0.000 0.245 249 P C 1.013 178.284 177.300 -0.048 0.000 1.212 249 P CA 0.356 63.456 63.100 0.000 0.000 0.774 249 P CB 0.086 31.781 31.700 -0.008 0.000 0.999 250 R N -1.609 118.795 120.500 -0.160 0.000 2.313 250 R HA 0.115 4.455 4.340 -0.001 0.000 0.199 250 R C 0.095 176.245 176.300 -0.250 0.000 0.958 250 R CA 0.053 55.952 56.100 -0.335 0.000 1.047 250 R CB -0.766 28.961 30.300 -0.954 0.000 0.955 250 R HN 0.330 nan 8.270 nan 0.000 0.481 251 Y N 1.036 121.254 120.300 -0.138 0.000 2.334 251 Y HA 0.262 4.812 4.550 -0.001 0.000 0.328 251 Y C -1.649 174.222 175.900 -0.049 0.000 1.130 251 Y CA -2.448 55.599 58.100 -0.087 0.000 1.163 251 Y CB 0.697 39.113 38.460 -0.073 0.000 1.207 251 Y HN -0.101 nan 8.280 nan 0.000 0.471 252 P HA -0.181 nan 4.420 nan 0.000 0.263 252 P C -0.330 177.022 177.300 0.088 0.000 1.175 252 P CA 0.307 63.444 63.100 0.063 0.000 0.761 252 P CB 0.383 32.109 31.700 0.043 0.000 0.794 253 N N 2.453 121.192 118.700 0.066 0.000 2.412 253 N HA -0.039 4.700 4.740 -0.001 0.000 0.258 253 N C 1.362 176.926 175.510 0.091 0.000 1.236 253 N CA 1.615 54.709 53.050 0.074 0.000 0.882 253 N CB 0.006 38.527 38.487 0.057 0.000 1.066 253 N HN 0.711 nan 8.380 nan 0.000 0.465 254 G N 3.824 112.696 108.800 0.119 0.000 2.234 254 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 254 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 254 G C 0.880 175.916 174.900 0.227 0.000 0.987 254 G CA 0.650 45.855 45.100 0.175 0.000 0.625 254 G HN 0.634 nan 8.290 nan 0.000 0.532 255 M N 0.543 120.222 119.600 0.133 0.000 2.288 255 M HA 0.499 4.979 4.480 -0.001 0.000 0.266 255 M C 1.336 177.658 176.300 0.036 0.000 1.072 255 M CA 1.895 57.218 55.300 0.040 0.000 1.132 255 M CB -0.012 32.605 32.600 0.028 0.000 1.386 255 M HN 0.777 nan 8.290 nan 0.000 0.432 256 A N -0.005 122.866 122.820 0.084 0.000 2.386 256 A HA 0.706 5.026 4.320 -0.001 0.000 0.308 256 A C -1.081 176.585 177.584 0.136 0.000 1.128 256 A CA -0.693 51.354 52.037 0.016 0.000 0.789 256 A CB 1.644 20.387 19.000 -0.429 0.000 1.325 256 A HN 0.120 nan 8.150 nan 0.000 0.437 257 V N 0.820 120.798 119.914 0.105 0.000 2.789 257 V HA 0.506 4.626 4.120 -0.001 0.000 0.311 257 V C -1.050 174.989 176.094 -0.093 0.000 1.073 257 V CA -0.552 61.755 62.300 0.012 0.000 0.921 257 V CB 1.591 33.398 31.823 -0.027 0.000 1.009 257 V HN 0.859 nan 8.190 nan 0.000 0.426 258 L N 3.460 124.620 121.223 -0.105 0.000 2.282 258 L HA 0.950 5.289 4.340 -0.001 0.000 0.288 258 L C 0.242 177.076 176.870 -0.060 0.000 1.033 258 L CA 0.333 55.111 54.840 -0.103 0.000 0.807 258 L CB 1.118 43.129 42.059 -0.081 0.000 1.209 258 L HN 0.830 nan 8.230 nan 0.000 0.423 259 G N 5.872 114.644 108.800 -0.047 0.000 2.719 259 G HA2 0.507 4.466 3.960 -0.001 0.000 0.298 259 G HA3 0.507 4.466 3.960 -0.001 0.000 0.298 259 G C -1.406 173.548 174.900 0.090 0.000 1.433 259 G CA -0.701 44.446 45.100 0.079 0.000 1.034 259 G HN 0.636 nan 8.290 nan 0.000 0.517 260 L N 1.416 122.664 121.223 0.042 0.000 2.395 260 L HA 0.573 4.912 4.340 -0.001 0.000 0.269 260 L C -0.379 176.391 176.870 -0.166 0.000 1.133 260 L CA -0.850 53.932 54.840 -0.096 0.000 0.812 260 L CB 1.580 43.595 42.059 -0.074 0.000 1.125 260 L HN 0.381 nan 8.230 nan 0.000 0.452 261 L N 1.770 122.783 121.223 -0.350 0.000 2.404 261 L HA 0.541 4.881 4.340 -0.001 0.000 0.272 261 L C 0.104 176.779 176.870 -0.324 0.000 0.980 261 L CA 0.018 54.573 54.840 -0.475 0.000 0.836 261 L CB 1.645 43.100 42.059 -1.007 0.000 1.238 261 L HN 0.524 nan 8.230 nan 0.000 0.408 262 G N 5.193 113.856 108.800 -0.228 0.000 2.508 262 G HA2 0.453 4.413 3.960 -0.001 0.000 0.301 262 G HA3 0.453 4.413 3.960 -0.001 0.000 0.301 262 G C -1.062 173.759 174.900 -0.132 0.000 0.965 262 G CA -0.056 44.948 45.100 -0.160 0.000 1.339 262 G HN 0.543 nan 8.290 nan 0.000 0.455 263 L N 2.541 123.689 121.223 -0.126 0.000 2.408 263 L HA 0.797 5.136 4.340 -0.001 0.000 0.268 263 L C -0.105 176.784 176.870 0.031 0.000 0.986 263 L CA -1.016 53.779 54.840 -0.075 0.000 0.820 263 L CB 2.199 44.114 42.059 -0.241 0.000 1.303 263 L HN 0.450 nan 8.230 nan 0.000 0.411 264 A N 6.237 129.155 122.820 0.163 0.000 2.341 264 A HA 0.640 4.959 4.320 -0.001 0.000 0.326 264 A C -0.198 177.540 177.584 0.257 0.000 1.402 264 A CA -0.518 51.620 52.037 0.168 0.000 0.957 264 A CB -0.178 18.937 19.000 0.192 0.000 1.151 264 A HN 0.770 nan 8.150 nan 0.000 0.533 265 M N 1.445 121.157 119.600 0.187 0.000 2.241 265 M HA 0.292 4.771 4.480 -0.001 0.000 0.335 265 M C 1.024 177.446 176.300 0.202 0.000 1.122 265 M CA -0.219 55.248 55.300 0.278 0.000 1.164 265 M CB 0.868 33.587 32.600 0.199 0.000 1.459 265 M HN 0.669 nan 8.290 nan 0.000 0.461 266 R N 0.960 121.625 120.500 0.274 0.000 2.254 266 R HA 0.289 4.629 4.340 -0.001 0.000 0.193 266 R C -0.134 176.291 176.300 0.209 0.000 0.929 266 R CA 0.436 56.639 56.100 0.172 0.000 1.038 266 R CB 0.285 30.773 30.300 0.314 0.000 1.009 266 R HN 0.738 nan 8.270 nan 0.000 0.512 267 M N -0.455 119.287 119.600 0.237 0.000 2.588 267 M HA -0.110 4.370 4.480 -0.001 0.000 0.211 267 M C 0.340 176.883 176.300 0.404 0.000 0.450 267 M CA 1.009 56.431 55.300 0.203 0.000 0.601 267 M CB -2.463 30.170 32.600 0.054 0.000 2.236 267 M HN 0.285 nan 8.290 nan 0.000 0.787 268 G N -0.258 108.775 108.800 0.388 0.000 3.678 268 G HA2 0.470 4.429 3.960 -0.001 0.000 0.287 268 G HA3 0.470 4.429 3.960 -0.001 0.000 0.287 268 G C 1.233 176.144 174.900 0.018 0.000 1.280 268 G CA 0.792 46.140 45.100 0.414 0.000 1.118 268 G HN 1.038 nan 8.290 nan 0.000 0.563 269 G N 1.668 110.421 108.800 -0.078 0.000 2.667 269 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.379 269 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.379 269 G C -0.294 174.421 174.900 -0.308 0.000 1.236 269 G CA 0.898 45.756 45.100 -0.403 0.000 0.946 269 G HN 0.372 nan 8.290 nan 0.000 0.573 270 P HA -0.185 nan 4.420 nan 0.000 0.219 270 P C 2.120 179.328 177.300 -0.153 0.000 1.161 270 P CA 2.363 65.345 63.100 -0.197 0.000 0.909 270 P CB -0.163 31.438 31.700 -0.165 0.000 0.793 271 R N -0.507 119.878 120.500 -0.190 0.000 2.120 271 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 271 R C 2.294 178.522 176.300 -0.121 0.000 1.123 271 R CA 1.332 57.322 56.100 -0.184 0.000 0.975 271 R CB -0.734 29.407 30.300 -0.266 0.000 0.866 271 R HN 0.389 nan 8.270 nan 0.000 0.446 272 E N 0.361 120.520 120.200 -0.068 0.000 2.072 272 E HA -0.097 4.253 4.350 -0.001 0.000 0.190 272 E C 1.911 178.437 176.600 -0.123 0.000 0.982 272 E CA 0.902 57.331 56.400 0.048 0.000 0.803 272 E CB 0.012 29.736 29.700 0.040 0.000 0.755 272 E HN 0.289 nan 8.360 nan 0.000 0.453 273 A N 1.049 123.784 122.820 -0.142 0.000 1.917 273 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 273 A C 2.142 179.662 177.584 -0.106 0.000 1.182 273 A CA 1.527 53.459 52.037 -0.174 0.000 0.633 273 A CB -0.701 18.173 19.000 -0.209 0.000 0.819 273 A HN 0.342 nan 8.150 nan 0.000 0.448 274 I N -2.613 117.897 120.570 -0.101 0.000 2.179 274 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 274 I C 2.401 178.431 176.117 -0.145 0.000 1.088 274 I CA 1.431 62.647 61.300 -0.140 0.000 1.357 274 I CB -0.381 37.490 38.000 -0.215 0.000 1.051 274 I HN 0.682 nan 8.210 nan 0.000 0.409 275 W N 2.017 123.119 121.300 -0.330 0.000 2.318 275 W HA -0.247 4.412 4.660 -0.001 0.000 0.313 275 W C 2.661 179.063 176.519 -0.195 0.000 1.221 275 W CA 1.892 59.020 57.345 -0.361 0.000 1.266 275 W CB -1.010 28.298 29.460 -0.254 0.000 1.150 275 W HN 0.235 nan 8.180 nan 0.000 0.496 276 H N -0.946 117.964 119.070 -0.267 0.000 2.319 276 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 276 H C 2.262 177.091 175.328 -0.831 0.000 1.092 276 H CA 1.355 57.104 56.048 -0.499 0.000 1.302 276 H CB -0.499 29.166 29.762 -0.163 0.000 1.373 276 H HN 0.202 nan 8.280 nan 0.000 0.497 277 A N 1.063 123.507 122.820 -0.626 0.000 1.908 277 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 277 A C 2.437 179.745 177.584 -0.459 0.000 1.181 277 A CA 1.407 53.033 52.037 -0.684 0.000 0.627 277 A CB -0.712 18.108 19.000 -0.301 0.000 0.818 277 A HN 0.298 nan 8.150 nan 0.000 0.445 278 I N -0.393 119.946 120.570 -0.385 0.000 2.179 278 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 278 I C 2.242 178.249 176.117 -0.184 0.000 1.088 278 I CA 1.445 62.537 61.300 -0.346 0.000 1.357 278 I CB -0.277 37.480 38.000 -0.403 0.000 1.051 278 I HN 0.303 nan 8.210 nan 0.000 0.409 279 I N 0.024 120.468 120.570 -0.209 0.000 2.361 279 I HA -0.269 3.900 4.170 -0.001 0.000 0.251 279 I C 2.502 178.627 176.117 0.014 0.000 1.133 279 I CA 1.146 62.403 61.300 -0.072 0.000 1.413 279 I CB -0.297 37.548 38.000 -0.259 0.000 1.073 279 I HN 0.129 nan 8.210 nan 0.000 0.424 280 R N 0.756 121.148 120.500 -0.180 0.000 2.093 280 R HA -0.052 4.287 4.340 -0.001 0.000 0.224 280 R C 2.144 178.458 176.300 0.022 0.000 1.101 280 R CA 0.890 56.942 56.100 -0.079 0.000 0.979 280 R CB -0.461 29.711 30.300 -0.212 0.000 0.877 280 R HN 0.263 nan 8.270 nan 0.000 0.441 281 K N 0.566 120.933 120.400 -0.054 0.000 2.032 281 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 281 K C 1.283 177.925 176.600 0.070 0.000 1.048 281 K CA 1.646 57.932 56.287 -0.001 0.000 0.927 281 K CB -0.077 32.389 32.500 -0.057 0.000 0.712 281 K HN 0.069 nan 8.250 nan 0.000 0.441 282 N N 0.643 119.396 118.700 0.088 0.000 2.223 282 N HA -0.144 4.596 4.740 -0.001 0.000 0.185 282 N C 1.191 176.729 175.510 0.047 0.000 1.016 282 N CA 1.184 54.287 53.050 0.089 0.000 0.863 282 N CB -0.412 38.140 38.487 0.107 0.000 0.983 282 N HN 0.373 nan 8.380 nan 0.000 0.429 283 H N -0.700 118.393 119.070 0.039 0.000 2.553 283 H HA 0.196 4.752 4.556 -0.001 0.000 0.269 283 H C 1.282 176.695 175.328 0.141 0.000 1.011 283 H CA 0.679 56.759 56.048 0.054 0.000 1.150 283 H CB -0.290 29.496 29.762 0.040 0.000 1.339 283 H HN 0.345 nan 8.280 nan 0.000 0.604 284 G N -0.689 108.246 108.800 0.225 0.000 2.157 284 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 284 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 284 G C 0.506 175.540 174.900 0.223 0.000 0.979 284 G CA 0.127 45.397 45.100 0.282 0.000 0.650 284 G HN 0.683 nan 8.290 nan 0.000 0.529 285 A N 0.002 122.915 122.820 0.154 0.000 2.371 285 A HA 0.727 5.046 4.320 -0.001 0.000 0.257 285 A C 1.505 179.117 177.584 0.047 0.000 1.089 285 A CA 1.304 53.370 52.037 0.049 0.000 0.794 285 A CB 0.484 19.532 19.000 0.081 0.000 1.029 285 A HN 1.387 nan 8.150 nan 0.000 0.488 286 T N -1.423 113.166 114.554 0.058 0.000 2.990 286 T HA 0.252 4.602 4.350 -0.001 0.000 0.250 286 T C 0.512 175.162 174.700 -0.084 0.000 1.041 286 T CA 0.540 62.657 62.100 0.028 0.000 1.010 286 T CB -0.185 68.743 68.868 0.102 0.000 1.003 286 T HN 0.701 nan 8.240 nan 0.000 0.499 287 H N -0.471 118.616 119.070 0.029 0.000 2.821 287 H HA 0.595 5.151 4.556 -0.001 0.000 0.373 287 H C -2.038 173.401 175.328 0.184 0.000 1.165 287 H CA -0.922 55.169 56.048 0.073 0.000 1.154 287 H CB 2.304 32.079 29.762 0.021 0.000 1.765 287 H HN 0.157 nan 8.280 nan 0.000 0.549 288 F N 2.393 122.407 119.950 0.105 0.000 2.557 288 F HA 0.399 4.926 4.527 -0.001 0.000 0.316 288 F C -1.027 174.838 175.800 0.108 0.000 1.141 288 F CA -0.764 57.286 58.000 0.084 0.000 0.922 288 F CB 0.826 39.842 39.000 0.027 0.000 1.194 288 F HN 0.368 nan 8.300 nan 0.000 0.443 289 I N 5.843 126.171 120.570 -0.403 0.000 2.575 289 I HA 0.365 4.534 4.170 -0.001 0.000 0.285 289 I C -0.652 175.128 176.117 -0.562 0.000 1.085 289 I CA -0.492 60.658 61.300 -0.251 0.000 1.403 289 I CB 1.081 39.096 38.000 0.023 0.000 1.409 289 I HN 0.267 nan 8.210 nan 0.000 0.557 290 V N 5.048 124.830 119.914 -0.220 0.000 2.531 290 V HA 0.603 4.723 4.120 -0.001 0.000 0.301 290 V C 0.440 176.492 176.094 -0.071 0.000 1.034 290 V CA -0.553 61.615 62.300 -0.221 0.000 0.865 290 V CB 1.436 33.146 31.823 -0.187 0.000 0.995 290 V HN 0.921 nan 8.190 nan 0.000 0.424 291 G N 3.380 112.266 108.800 0.143 0.000 2.552 291 G HA2 0.582 4.542 3.960 -0.001 0.000 0.318 291 G HA3 0.582 4.542 3.960 -0.001 0.000 0.318 291 G C -0.474 174.373 174.900 -0.089 0.000 1.240 291 G CA -1.021 44.081 45.100 0.003 0.000 1.002 291 G HN 0.638 nan 8.290 nan 0.000 0.493 292 R N 0.416 120.799 120.500 -0.194 0.000 2.438 292 R HA 0.215 4.554 4.340 -0.001 0.000 0.287 292 R C -0.562 175.727 176.300 -0.019 0.000 1.077 292 R CA -0.163 55.814 56.100 -0.204 0.000 1.034 292 R CB 0.452 30.586 30.300 -0.277 0.000 0.993 292 R HN 0.558 nan 8.270 nan 0.000 0.459 293 D N 0.985 121.377 120.400 -0.013 0.000 2.772 293 D HA -0.203 4.437 4.640 -0.001 0.000 0.233 293 D C -0.361 176.005 176.300 0.110 0.000 1.143 293 D CA 1.034 55.080 54.000 0.077 0.000 0.700 293 D CB -1.265 39.586 40.800 0.084 0.000 1.076 293 D HN 0.658 nan 8.370 nan 0.000 0.430 294 H N 0.004 119.081 119.070 0.011 0.000 3.034 294 H HA 0.271 4.826 4.556 -0.001 0.000 0.324 294 H C 1.141 176.470 175.328 0.001 0.000 1.015 294 H CA 1.165 57.223 56.048 0.016 0.000 1.429 294 H CB 0.408 30.166 29.762 -0.005 0.000 1.429 294 H HN 0.307 nan 8.280 nan 0.000 0.585 295 A N 3.342 126.034 122.820 -0.214 0.000 2.640 295 A HA -0.158 4.162 4.320 -0.001 0.000 0.300 295 A C 0.843 178.462 177.584 0.059 0.000 1.499 295 A CA 0.949 52.946 52.037 -0.066 0.000 0.759 295 A CB -1.902 17.065 19.000 -0.055 0.000 1.048 295 A HN 1.037 nan 8.150 nan 0.000 0.450 296 G N -0.793 108.058 108.800 0.085 0.000 2.332 296 G HA2 0.557 4.516 3.960 -0.001 0.000 0.310 296 G HA3 0.557 4.516 3.960 -0.001 0.000 0.310 296 G C -0.993 173.980 174.900 0.122 0.000 1.123 296 G CA -1.036 44.176 45.100 0.188 0.000 0.873 296 G HN 0.194 nan 8.290 nan 0.000 0.460 297 P HA 0.125 nan 4.420 nan 0.000 0.221 297 P C 1.417 178.768 177.300 0.085 0.000 1.150 297 P CA 1.501 64.501 63.100 -0.166 0.000 0.800 297 P CB 0.387 31.537 31.700 -0.916 0.000 0.787 298 G N -0.660 108.309 108.800 0.281 0.000 2.846 298 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.225 298 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.225 298 G C -0.609 174.474 174.900 0.306 0.000 1.285 298 G CA -0.030 45.228 45.100 0.264 0.000 1.055 298 G HN 0.544 nan 8.290 nan 0.000 0.579 299 S N 0.513 116.312 115.700 0.165 0.000 2.541 299 S HA 0.648 5.118 4.470 -0.001 0.000 0.280 299 S C -0.126 174.342 174.600 -0.222 0.000 1.112 299 S CA 0.274 58.372 58.200 -0.170 0.000 0.925 299 S CB 1.992 65.127 63.200 -0.108 0.000 1.067 299 S HN 1.866 nan 8.310 nan 0.000 0.479 300 N N 1.505 119.833 118.700 -0.619 0.000 2.235 300 N HA 0.053 4.792 4.740 -0.001 0.000 0.231 300 N C 1.409 176.852 175.510 -0.112 0.000 1.330 300 N CA 0.226 53.087 53.050 -0.316 0.000 0.898 300 N CB -0.366 37.893 38.487 -0.381 0.000 1.151 300 N HN 0.811 nan 8.380 nan 0.000 0.472 301 S N -1.178 114.497 115.700 -0.042 0.000 2.387 301 S HA -0.274 4.196 4.470 -0.001 0.000 0.230 301 S C 0.701 175.281 174.600 -0.034 0.000 1.035 301 S CA 1.437 59.627 58.200 -0.017 0.000 1.014 301 S CB -0.762 62.438 63.200 -0.001 0.000 0.836 301 S HN 0.835 nan 8.310 nan 0.000 0.466 302 K N 0.661 121.026 120.400 -0.058 0.000 3.016 302 K HA 0.577 4.896 4.320 -0.001 0.000 0.226 302 K C 0.863 177.420 176.600 -0.072 0.000 1.245 302 K CA -0.109 56.146 56.287 -0.053 0.000 1.174 302 K CB -0.163 32.309 32.500 -0.046 0.000 1.572 302 K HN 0.264 nan 8.250 nan 0.000 0.462 303 G N 1.144 109.901 108.800 -0.073 0.000 2.256 303 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.279 303 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.279 303 G C -0.410 174.423 174.900 -0.111 0.000 0.998 303 G CA 0.560 45.615 45.100 -0.076 0.000 0.720 303 G HN 0.677 nan 8.290 nan 0.000 0.521 304 E N 1.214 121.307 120.200 -0.177 0.000 2.259 304 E HA 0.271 4.620 4.350 -0.001 0.000 0.281 304 E C -0.362 176.045 176.600 -0.321 0.000 1.037 304 E CA -0.665 55.607 56.400 -0.213 0.000 0.854 304 E CB 0.672 30.235 29.700 -0.229 0.000 1.051 304 E HN 0.254 nan 8.360 nan 0.000 0.409 305 D N 2.067 122.349 120.400 -0.197 0.000 2.382 305 D HA -0.006 4.633 4.640 -0.001 0.000 0.245 305 D C 0.575 176.719 176.300 -0.260 0.000 1.120 305 D CA 0.175 54.084 54.000 -0.152 0.000 0.890 305 D CB 0.531 41.326 40.800 -0.008 0.000 1.201 305 D HN 0.398 nan 8.370 nan 0.000 0.433 306 F N 0.380 120.225 119.950 -0.175 0.000 2.367 306 F HA 0.001 4.527 4.527 -0.001 0.000 0.298 306 F C 0.485 175.890 175.800 -0.659 0.000 1.094 306 F CA 0.761 58.488 58.000 -0.455 0.000 1.409 306 F CB -0.029 38.578 39.000 -0.654 0.000 1.064 306 F HN 0.309 nan 8.300 nan 0.000 0.528 307 Y N -1.715 118.730 120.300 0.241 0.000 2.625 307 Y HA 0.580 5.130 4.550 -0.001 0.000 0.338 307 Y C 0.472 176.438 175.900 0.109 0.000 1.123 307 Y CA -1.919 56.281 58.100 0.166 0.000 1.046 307 Y CB 0.629 39.196 38.460 0.177 0.000 1.299 307 Y HN -0.255 nan 8.280 nan 0.000 0.464 308 G N 0.566 109.527 108.800 0.269 0.000 2.425 308 G HA2 0.421 4.381 3.960 -0.001 0.000 0.302 308 G HA3 0.421 4.381 3.960 -0.001 0.000 0.302 308 G C -2.209 172.760 174.900 0.115 0.000 1.159 308 G CA -1.702 43.501 45.100 0.172 0.000 0.865 308 G HN 0.385 nan 8.290 nan 0.000 0.515 309 P HA -0.183 nan 4.420 nan 0.000 0.218 309 P C 0.304 177.329 177.300 -0.458 0.000 1.150 309 P CA 1.522 64.458 63.100 -0.272 0.000 0.841 309 P CB 0.028 31.448 31.700 -0.466 0.000 0.784 310 Y N -2.208 118.124 120.300 0.054 0.000 2.481 310 Y HA 0.108 4.657 4.550 -0.001 0.000 0.247 310 Y C 1.615 177.551 175.900 0.060 0.000 1.151 310 Y CA -0.233 57.889 58.100 0.038 0.000 1.238 310 Y CB -0.489 37.985 38.460 0.024 0.000 1.179 310 Y HN -0.081 nan 8.280 nan 0.000 0.524 311 D N 0.757 121.257 120.400 0.167 0.000 2.144 311 D HA -0.151 4.488 4.640 -0.001 0.000 0.200 311 D C 2.203 178.570 176.300 0.112 0.000 0.978 311 D CA 1.266 55.353 54.000 0.146 0.000 0.833 311 D CB -0.289 40.586 40.800 0.125 0.000 0.961 311 D HN 0.348 nan 8.370 nan 0.000 0.470 312 A N 1.510 124.359 122.820 0.048 0.000 1.841 312 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 312 A C 2.145 179.741 177.584 0.020 0.000 1.199 312 A CA 1.870 53.908 52.037 0.002 0.000 0.621 312 A CB -0.898 18.105 19.000 0.005 0.000 0.835 312 A HN 0.223 nan 8.150 nan 0.000 0.445 313 Q N -1.626 118.196 119.800 0.036 0.000 2.152 313 Q HA -0.295 4.045 4.340 -0.001 0.000 0.206 313 Q C 2.018 178.065 176.000 0.078 0.000 0.985 313 Q CA 1.956 57.785 55.803 0.044 0.000 0.863 313 Q CB -0.431 28.348 28.738 0.068 0.000 0.904 313 Q HN 0.952 nan 8.270 nan 0.000 0.422 314 H N 0.287 119.383 119.070 0.044 0.000 2.423 314 H HA 0.014 4.569 4.556 -0.001 0.000 0.297 314 H C 1.873 177.216 175.328 0.025 0.000 1.075 314 H CA 1.404 57.471 56.048 0.032 0.000 1.342 314 H CB 0.067 29.856 29.762 0.044 0.000 1.395 314 H HN 0.270 nan 8.280 nan 0.000 0.530 315 A N -0.050 122.810 122.820 0.068 0.000 1.840 315 A HA -0.068 4.251 4.320 -0.001 0.000 0.214 315 A C 2.530 180.155 177.584 0.070 0.000 1.198 315 A CA 1.495 53.571 52.037 0.064 0.000 0.608 315 A CB -0.853 18.196 19.000 0.083 0.000 0.839 315 A HN 0.293 nan 8.150 nan 0.000 0.443 316 V N 0.967 120.903 119.914 0.037 0.000 2.568 316 V HA -0.221 3.899 4.120 -0.001 0.000 0.253 316 V C 2.535 178.642 176.094 0.022 0.000 1.072 316 V CA 2.114 64.440 62.300 0.044 0.000 1.084 316 V CB -0.827 31.012 31.823 0.027 0.000 0.676 316 V HN 0.716 nan 8.190 nan 0.000 0.469 317 E N 1.524 121.699 120.200 -0.041 0.000 2.107 317 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 317 E C 2.248 178.763 176.600 -0.142 0.000 0.982 317 E CA 1.479 57.832 56.400 -0.079 0.000 0.809 317 E CB -0.109 29.534 29.700 -0.095 0.000 0.756 317 E HN 0.660 nan 8.360 nan 0.000 0.459 318 K N -0.732 119.523 120.400 -0.242 0.000 2.152 318 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 318 K C 1.358 177.693 176.600 -0.442 0.000 1.048 318 K CA 1.425 57.478 56.287 -0.390 0.000 0.933 318 K CB -0.114 32.071 32.500 -0.525 0.000 0.721 318 K HN 0.177 nan 8.250 nan 0.000 0.447 319 Y N -0.209 120.039 120.300 -0.087 0.000 2.462 319 Y HA 0.149 4.698 4.550 -0.001 0.000 0.253 319 Y C 1.924 177.792 175.900 -0.053 0.000 1.095 319 Y CA -0.165 57.899 58.100 -0.060 0.000 1.283 319 Y CB 0.351 38.773 38.460 -0.063 0.000 1.138 319 Y HN -0.051 nan 8.280 nan 0.000 0.522 320 K N 1.116 121.557 120.400 0.069 0.000 2.066 320 K HA -0.308 4.011 4.320 -0.001 0.000 0.221 320 K C 1.154 177.761 176.600 0.011 0.000 1.056 320 K CA 2.563 58.864 56.287 0.023 0.000 0.950 320 K CB -0.231 32.265 32.500 -0.005 0.000 0.726 320 K HN 0.365 nan 8.250 nan 0.000 0.456 321 D N -0.224 120.176 120.400 0.000 0.000 2.117 321 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 321 D C 1.943 178.258 176.300 0.025 0.000 0.982 321 D CA 1.032 55.032 54.000 0.000 0.000 0.828 321 D CB -0.118 40.674 40.800 -0.013 0.000 0.967 321 D HN 0.445 nan 8.370 nan 0.000 0.464 322 E N 0.826 121.055 120.200 0.049 0.000 2.038 322 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 322 E C 2.457 179.118 176.600 0.102 0.000 1.000 322 E CA 0.579 57.029 56.400 0.084 0.000 0.803 322 E CB -0.072 29.708 29.700 0.134 0.000 0.750 322 E HN 0.195 nan 8.360 nan 0.000 0.448 323 L N -0.492 120.789 121.223 0.096 0.000 2.261 323 L HA -0.106 4.234 4.340 -0.001 0.000 0.216 323 L C 1.529 178.423 176.870 0.040 0.000 1.114 323 L CA 0.814 55.687 54.840 0.056 0.000 0.777 323 L CB -0.399 41.628 42.059 -0.053 0.000 0.910 323 L HN 0.483 nan 8.230 nan 0.000 0.440 324 G N 0.782 109.596 108.800 0.024 0.000 2.182 324 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 324 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 324 G C -0.145 174.736 174.900 -0.031 0.000 1.042 324 G CA 0.261 45.364 45.100 0.005 0.000 0.775 324 G HN 0.320 nan 8.290 nan 0.000 0.501 325 I N -0.287 120.252 120.570 -0.051 0.000 2.686 325 I HA 0.404 4.574 4.170 -0.001 0.000 0.295 325 I C -0.381 175.675 176.117 -0.102 0.000 1.114 325 I CA -1.027 60.222 61.300 -0.085 0.000 1.038 325 I CB 1.485 39.449 38.000 -0.061 0.000 1.238 325 I HN 0.061 nan 8.210 nan 0.000 0.420 326 E N 5.521 125.591 120.200 -0.216 0.000 2.283 326 E HA 0.320 4.669 4.350 -0.001 0.000 0.278 326 E C -0.971 175.614 176.600 -0.025 0.000 1.027 326 E CA -0.510 55.774 56.400 -0.193 0.000 0.843 326 E CB 2.381 31.799 29.700 -0.470 0.000 1.062 326 E HN 0.279 nan 8.360 nan 0.000 0.401 327 V N 2.703 122.636 119.914 0.032 0.000 2.617 327 V HA 0.219 4.339 4.120 -0.001 0.000 0.298 327 V C 0.052 176.202 176.094 0.093 0.000 1.048 327 V CA -0.635 61.713 62.300 0.079 0.000 0.964 327 V CB 1.808 33.661 31.823 0.050 0.000 1.004 327 V HN 0.384 nan 8.190 nan 0.000 0.466 328 V N 3.800 123.768 119.914 0.091 0.000 2.380 328 V HA 0.348 4.468 4.120 -0.001 0.000 0.286 328 V C -0.186 175.946 176.094 0.063 0.000 1.015 328 V CA -0.612 61.743 62.300 0.093 0.000 0.834 328 V CB 1.354 33.241 31.823 0.106 0.000 1.009 328 V HN 0.924 nan 8.190 nan 0.000 0.428 329 E N 4.365 124.591 120.200 0.044 0.000 2.227 329 E HA 0.462 4.811 4.350 -0.001 0.000 0.282 329 E C -0.727 175.903 176.600 0.050 0.000 1.015 329 E CA -0.501 55.891 56.400 -0.013 0.000 0.823 329 E CB 1.365 31.051 29.700 -0.023 0.000 1.081 329 E HN 0.593 nan 8.360 nan 0.000 0.396 330 F N 1.105 121.090 119.950 0.059 0.000 2.399 330 F HA 0.296 4.823 4.527 -0.001 0.000 0.334 330 F C 0.037 175.881 175.800 0.072 0.000 1.097 330 F CA -1.217 56.817 58.000 0.057 0.000 1.076 330 F CB 0.669 39.705 39.000 0.060 0.000 1.162 330 F HN 0.295 nan 8.300 nan 0.000 0.495 331 Q N 4.477 124.522 119.800 0.409 0.000 2.769 331 Q HA 0.305 4.645 4.340 -0.001 0.000 0.375 331 Q C -0.359 175.834 176.000 0.323 0.000 0.996 331 Q CA -0.584 55.401 55.803 0.304 0.000 1.042 331 Q CB 0.614 29.452 28.738 0.167 0.000 1.329 331 Q HN 0.917 nan 8.270 nan 0.000 0.427 332 M N 2.190 122.076 119.600 0.478 0.000 2.234 332 M HA -0.121 4.359 4.480 -0.001 0.000 0.409 332 M C 0.030 176.414 176.300 0.141 0.000 1.378 332 M CA 0.357 55.760 55.300 0.172 0.000 0.815 332 M CB 0.503 33.152 32.600 0.082 0.000 1.971 332 M HN 0.575 nan 8.290 nan 0.000 0.506 333 V N 2.116 122.087 119.914 0.096 0.000 3.262 333 V HA 0.705 4.824 4.120 -0.001 0.000 0.313 333 V C 0.028 176.218 176.094 0.161 0.000 1.070 333 V CA -0.545 61.831 62.300 0.126 0.000 1.049 333 V CB 1.677 33.583 31.823 0.138 0.000 1.157 333 V HN 0.900 nan 8.190 nan 0.000 0.454 334 T N -0.493 114.165 114.554 0.175 0.000 2.797 334 T HA 0.544 4.893 4.350 -0.001 0.000 0.267 334 T C -1.426 173.428 174.700 0.257 0.000 0.986 334 T CA -0.357 61.864 62.100 0.201 0.000 0.999 334 T CB 1.241 70.176 68.868 0.111 0.000 1.508 334 T HN 0.857 nan 8.240 nan 0.000 0.595 335 Y N 0.611 120.883 120.300 -0.047 0.000 2.446 335 Y HA 0.656 5.206 4.550 -0.001 0.000 0.345 335 Y C -1.309 174.373 175.900 -0.364 0.000 0.984 335 Y CA -1.619 56.293 58.100 -0.313 0.000 1.058 335 Y CB 1.183 39.389 38.460 -0.423 0.000 1.220 335 Y HN 0.456 nan 8.280 nan 0.000 0.455 336 L N 9.056 129.605 121.223 -1.122 0.000 2.366 336 L HA 0.361 4.701 4.340 -0.001 0.000 0.266 336 L C -2.148 174.002 176.870 -1.200 0.000 1.010 336 L CA -1.793 52.532 54.840 -0.860 0.000 0.879 336 L CB 1.610 43.375 42.059 -0.491 0.000 1.228 336 L HN 0.495 nan 8.230 nan 0.000 0.439 337 P HA -0.192 nan 4.420 nan 0.000 0.213 337 P C 0.734 177.789 177.300 -0.408 0.000 1.170 337 P CA 1.544 64.228 63.100 -0.693 0.000 0.902 337 P CB 0.231 31.675 31.700 -0.428 0.000 0.789 338 D N -1.314 118.898 120.400 -0.315 0.000 2.133 338 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 338 D C 1.611 177.789 176.300 -0.203 0.000 0.997 338 D CA 1.859 55.736 54.000 -0.205 0.000 0.840 338 D CB -1.353 39.344 40.800 -0.171 0.000 0.947 338 D HN 0.206 nan 8.370 nan 0.000 0.452 339 T N -0.817 113.572 114.554 -0.274 0.000 2.732 339 T HA -0.095 4.254 4.350 -0.001 0.000 0.261 339 T C 0.802 175.367 174.700 -0.224 0.000 1.040 339 T CA 1.248 63.209 62.100 -0.233 0.000 1.145 339 T CB -0.309 68.404 68.868 -0.258 0.000 0.866 339 T HN 0.244 nan 8.240 nan 0.000 0.427 340 D N 0.875 121.050 120.400 -0.375 0.000 3.027 340 D HA -0.113 4.527 4.640 -0.001 0.000 0.219 340 D C -0.350 175.864 176.300 -0.143 0.000 1.110 340 D CA 0.493 54.368 54.000 -0.208 0.000 0.841 340 D CB -1.310 39.474 40.800 -0.026 0.000 1.096 340 D HN 0.649 nan 8.370 nan 0.000 0.435 341 E N -1.128 118.842 120.200 -0.383 0.000 2.450 341 E HA 0.632 4.981 4.350 -0.001 0.000 0.272 341 E C -0.946 175.403 176.600 -0.418 0.000 0.967 341 E CA -0.940 55.335 56.400 -0.208 0.000 0.818 341 E CB 1.181 30.847 29.700 -0.057 0.000 1.401 341 E HN 0.071 nan 8.360 nan 0.000 0.450 342 Y N -0.225 120.117 120.300 0.070 0.000 2.499 342 Y HA 0.661 5.211 4.550 -0.001 0.000 0.347 342 Y C -0.169 175.745 175.900 0.024 0.000 0.987 342 Y CA -0.925 57.223 58.100 0.080 0.000 1.044 342 Y CB 1.831 40.357 38.460 0.111 0.000 1.245 342 Y HN 0.221 nan 8.280 nan 0.000 0.461 343 R N 1.286 121.879 120.500 0.155 0.000 2.663 343 R HA 0.419 4.758 4.340 -0.001 0.000 0.267 343 R C -3.135 173.215 176.300 0.083 0.000 1.038 343 R CA -2.231 53.924 56.100 0.091 0.000 0.886 343 R CB 2.077 32.398 30.300 0.036 0.000 1.249 343 R HN 0.333 nan 8.270 nan 0.000 0.463 344 P HA -0.141 nan 4.420 nan 0.000 0.271 344 P C 0.961 178.302 177.300 0.069 0.000 1.212 344 P CA 0.065 63.212 63.100 0.078 0.000 0.788 344 P CB 0.465 32.205 31.700 0.066 0.000 0.865 345 V N -2.525 117.437 119.914 0.080 0.000 3.330 345 V HA -0.108 4.011 4.120 -0.001 0.000 0.273 345 V C 0.538 176.661 176.094 0.048 0.000 1.179 345 V CA 1.717 64.059 62.300 0.070 0.000 1.174 345 V CB -1.053 30.822 31.823 0.086 0.000 0.794 345 V HN 0.400 nan 8.190 nan 0.000 0.527 346 D N -1.267 119.157 120.400 0.041 0.000 2.403 346 D HA 0.035 4.674 4.640 -0.001 0.000 0.280 346 D C 1.612 177.922 176.300 0.017 0.000 1.091 346 D CA 0.087 54.103 54.000 0.027 0.000 0.884 346 D CB -0.046 40.771 40.800 0.028 0.000 1.427 346 D HN 0.389 nan 8.370 nan 0.000 0.504 347 Q N 1.121 120.933 119.800 0.020 0.000 2.547 347 Q HA 0.043 4.383 4.340 -0.001 0.000 0.217 347 Q C 0.191 176.189 176.000 -0.004 0.000 0.978 347 Q CA 0.322 56.132 55.803 0.010 0.000 0.962 347 Q CB 0.175 28.924 28.738 0.018 0.000 0.990 347 Q HN 0.126 nan 8.270 nan 0.000 0.538 348 V N 2.836 122.746 119.914 -0.007 0.000 2.328 348 V HA 0.229 4.348 4.120 -0.001 0.000 0.278 348 V C -1.995 174.083 176.094 -0.027 0.000 1.021 348 V CA -1.721 60.563 62.300 -0.026 0.000 0.838 348 V CB 1.104 32.911 31.823 -0.028 0.000 0.999 348 V HN 0.069 nan 8.190 nan 0.000 0.447 349 P HA 0.133 nan 4.420 nan 0.000 0.267 349 P C -0.048 177.231 177.300 -0.034 0.000 1.200 349 P CA -0.073 63.008 63.100 -0.032 0.000 0.772 349 P CB 0.499 32.175 31.700 -0.039 0.000 0.855 350 A N 2.725 125.529 122.820 -0.027 0.000 2.507 350 A HA 0.409 4.728 4.320 -0.001 0.000 0.281 350 A C 1.334 178.898 177.584 -0.033 0.000 1.154 350 A CA 0.729 52.750 52.037 -0.026 0.000 0.828 350 A CB -1.656 17.333 19.000 -0.019 0.000 1.069 350 A HN 0.880 nan 8.150 nan 0.000 0.522 351 G N 1.479 110.255 108.800 -0.040 0.000 2.143 351 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.175 351 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.175 351 G C 0.539 175.399 174.900 -0.066 0.000 1.004 351 G CA 0.092 45.164 45.100 -0.047 0.000 0.671 351 G HN 0.876 nan 8.290 nan 0.000 0.512 352 V N -0.142 119.724 119.914 -0.080 0.000 2.283 352 V HA 0.356 4.475 4.120 -0.001 0.000 0.222 352 V C 1.075 177.087 176.094 -0.136 0.000 1.035 352 V CA 1.546 63.778 62.300 -0.113 0.000 1.028 352 V CB -0.089 31.656 31.823 -0.130 0.000 0.659 352 V HN 0.268 nan 8.190 nan 0.000 0.468 353 K N 0.133 120.439 120.400 -0.157 0.000 2.664 353 K HA 0.156 4.475 4.320 -0.001 0.000 0.298 353 K C -0.413 176.092 176.600 -0.158 0.000 1.152 353 K CA 0.030 56.212 56.287 -0.175 0.000 1.038 353 K CB 1.001 33.346 32.500 -0.260 0.000 1.342 353 K HN 0.357 nan 8.250 nan 0.000 0.496 354 T N 3.424 117.921 114.554 -0.095 0.000 3.802 354 T HA 0.136 4.486 4.350 -0.001 0.000 0.243 354 T C 0.443 175.118 174.700 -0.041 0.000 0.934 354 T CA -0.125 61.945 62.100 -0.049 0.000 0.931 354 T CB -0.700 68.158 68.868 -0.016 0.000 1.167 354 T HN 0.324 nan 8.240 nan 0.000 0.655 355 L N 3.234 124.384 121.223 -0.121 0.000 2.536 355 L HA 0.281 4.620 4.340 -0.001 0.000 0.282 355 L C 0.193 177.094 176.870 0.053 0.000 1.147 355 L CA 0.010 54.752 54.840 -0.164 0.000 0.936 355 L CB -0.486 41.240 42.059 -0.555 0.000 1.279 355 L HN 0.372 nan 8.230 nan 0.000 0.461 356 N N 3.407 122.249 118.700 0.237 0.000 2.519 356 N HA 0.417 5.156 4.740 -0.001 0.000 0.291 356 N C -0.702 174.984 175.510 0.294 0.000 1.107 356 N CA -0.438 52.832 53.050 0.367 0.000 0.904 356 N CB 1.708 40.333 38.487 0.230 0.000 1.500 356 N HN 0.287 nan 8.380 nan 0.000 0.510 357 I N 0.883 121.618 120.570 0.273 0.000 2.581 357 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 357 I C 0.848 176.945 176.117 -0.033 0.000 1.047 357 I CA -0.299 60.943 61.300 -0.096 0.000 1.374 357 I CB 1.311 38.793 38.000 -0.863 0.000 1.423 357 I HN 0.413 nan 8.210 nan 0.000 0.549 358 S N 3.273 118.932 115.700 -0.068 0.000 2.601 358 S HA 0.305 4.775 4.470 -0.001 0.000 0.271 358 S C 1.134 175.731 174.600 -0.006 0.000 1.305 358 S CA -0.129 58.071 58.200 -0.000 0.000 1.022 358 S CB 1.446 64.646 63.200 -0.000 0.000 0.940 358 S HN 0.797 nan 8.310 nan 0.000 0.525 359 G N 1.982 110.822 108.800 0.067 0.000 2.394 359 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.215 359 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.215 359 G C 1.226 176.158 174.900 0.052 0.000 1.165 359 G CA 1.073 46.231 45.100 0.096 0.000 0.784 359 G HN 0.730 nan 8.290 nan 0.000 0.535 360 T N 0.455 115.032 114.554 0.038 0.000 2.915 360 T HA -0.016 4.333 4.350 -0.001 0.000 0.269 360 T C 2.109 176.807 174.700 -0.004 0.000 1.071 360 T CA 1.093 63.207 62.100 0.023 0.000 1.132 360 T CB 0.020 68.903 68.868 0.025 0.000 0.878 360 T HN 0.160 nan 8.240 nan 0.000 0.479 361 E N 0.726 120.909 120.200 -0.029 0.000 2.170 361 E HA 0.028 4.377 4.350 -0.001 0.000 0.191 361 E C 2.068 178.602 176.600 -0.110 0.000 0.981 361 E CA 0.377 56.737 56.400 -0.067 0.000 0.830 361 E CB -0.169 29.480 29.700 -0.086 0.000 0.775 361 E HN 0.337 nan 8.360 nan 0.000 0.470 362 L N 1.136 122.284 121.223 -0.125 0.000 2.027 362 L HA -0.089 4.251 4.340 -0.001 0.000 0.206 362 L C 2.306 179.143 176.870 -0.054 0.000 1.074 362 L CA 1.589 56.337 54.840 -0.152 0.000 0.745 362 L CB -0.285 41.713 42.059 -0.101 0.000 0.898 362 L HN -0.082 nan 8.230 nan 0.000 0.433 363 R N -0.826 119.673 120.500 -0.002 0.000 2.080 363 R HA -0.161 4.178 4.340 -0.001 0.000 0.236 363 R C 2.482 178.778 176.300 -0.007 0.000 1.137 363 R CA 1.620 57.729 56.100 0.015 0.000 0.943 363 R CB -0.557 29.761 30.300 0.030 0.000 0.846 363 R HN 0.294 nan 8.270 nan 0.000 0.431 364 R N 0.968 121.458 120.500 -0.016 0.000 2.112 364 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 364 R C 2.224 178.505 176.300 -0.032 0.000 1.137 364 R CA 1.894 57.982 56.100 -0.021 0.000 0.944 364 R CB -0.149 30.136 30.300 -0.025 0.000 0.857 364 R HN 0.267 nan 8.270 nan 0.000 0.435 365 R N 0.091 120.557 120.500 -0.056 0.000 2.066 365 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 365 R C 2.555 178.825 176.300 -0.051 0.000 1.131 365 R CA 1.278 57.339 56.100 -0.066 0.000 0.955 365 R CB -0.529 29.702 30.300 -0.116 0.000 0.851 365 R HN 0.252 nan 8.270 nan 0.000 0.432 366 L N 0.559 121.756 121.223 -0.044 0.000 2.051 366 L HA -0.265 4.075 4.340 -0.001 0.000 0.214 366 L C 2.662 179.523 176.870 -0.015 0.000 1.076 366 L CA 1.658 56.485 54.840 -0.023 0.000 0.758 366 L CB -0.387 41.673 42.059 0.003 0.000 0.890 366 L HN 0.192 nan 8.230 nan 0.000 0.433 367 R N -0.248 120.246 120.500 -0.011 0.000 2.070 367 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 367 R C 2.561 178.853 176.300 -0.014 0.000 1.138 367 R CA 1.830 57.925 56.100 -0.007 0.000 0.936 367 R CB -0.714 29.584 30.300 -0.003 0.000 0.839 367 R HN 0.450 nan 8.270 nan 0.000 0.429 368 S N -0.592 115.098 115.700 -0.018 0.000 2.447 368 S HA -0.010 4.459 4.470 -0.001 0.000 0.233 368 S C 1.599 176.187 174.600 -0.020 0.000 1.006 368 S CA 0.906 59.095 58.200 -0.019 0.000 0.957 368 S CB -0.008 63.181 63.200 -0.018 0.000 0.773 368 S HN 0.625 nan 8.310 nan 0.000 0.507 369 G N 0.674 109.461 108.800 -0.022 0.000 2.157 369 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.248 369 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.248 369 G C 0.181 175.074 174.900 -0.011 0.000 0.979 369 G CA 0.017 45.105 45.100 -0.019 0.000 0.650 369 G HN 1.425 nan 8.290 nan 0.000 0.529 370 A N 1.123 123.934 122.820 -0.015 0.000 2.444 370 A HA 0.498 4.818 4.320 -0.001 0.000 0.273 370 A C 0.883 178.470 177.584 0.004 0.000 1.136 370 A CA 0.213 52.252 52.037 0.002 0.000 0.799 370 A CB -0.091 18.901 19.000 -0.013 0.000 1.081 370 A HN 0.879 nan 8.150 nan 0.000 0.509 371 H N 1.861 120.902 119.070 -0.049 0.000 3.187 371 H HA -0.080 4.475 4.556 -0.001 0.000 0.311 371 H C -0.559 174.711 175.328 -0.097 0.000 0.986 371 H CA 1.509 57.523 56.048 -0.057 0.000 1.323 371 H CB 0.244 29.982 29.762 -0.040 0.000 1.220 371 H HN 0.548 nan 8.280 nan 0.000 0.591 372 I N 7.185 127.384 120.570 -0.618 0.000 2.418 372 I HA 0.179 4.349 4.170 -0.001 0.000 0.287 372 I C -2.116 173.698 176.117 -0.505 0.000 1.008 372 I CA -2.090 58.940 61.300 -0.450 0.000 1.104 372 I CB 1.888 39.684 38.000 -0.340 0.000 1.264 372 I HN 0.432 nan 8.210 nan 0.000 0.438 373 P HA -0.088 nan 4.420 nan 0.000 0.255 373 P C 0.588 177.565 177.300 -0.539 0.000 1.161 373 P CA 0.441 63.252 63.100 -0.483 0.000 0.768 373 P CB 0.440 31.477 31.700 -1.106 0.000 0.746 374 E N 3.639 123.699 120.200 -0.232 0.000 2.333 374 E HA -0.156 4.193 4.350 -0.001 0.000 0.198 374 E C 1.021 177.459 176.600 -0.270 0.000 1.007 374 E CA 0.643 56.924 56.400 -0.199 0.000 0.845 374 E CB -0.035 29.639 29.700 -0.043 0.000 0.766 374 E HN 0.647 nan 8.360 nan 0.000 0.507 375 W N -0.631 120.540 121.300 -0.215 0.000 2.800 375 W HA -0.031 4.629 4.660 -0.001 0.000 0.249 375 W C 1.232 177.539 176.519 -0.353 0.000 1.294 375 W CA -0.236 56.832 57.345 -0.462 0.000 1.402 375 W CB -0.681 28.237 29.460 -0.904 0.000 1.126 375 W HN 0.040 nan 8.180 nan 0.000 0.652 376 F N 1.989 121.322 119.950 -1.028 0.000 2.274 376 F HA 0.295 4.821 4.527 -0.001 0.000 0.288 376 F C 0.661 176.153 175.800 -0.513 0.000 1.069 376 F CA 1.216 58.669 58.000 -0.913 0.000 1.343 376 F CB 0.021 38.230 39.000 -1.318 0.000 1.089 376 F HN -0.226 nan 8.300 nan 0.000 0.517 377 S N -0.856 114.592 115.700 -0.420 0.000 2.546 377 S HA 0.384 4.853 4.470 -0.001 0.000 0.272 377 S C -1.447 173.045 174.600 -0.180 0.000 1.140 377 S CA -0.647 57.391 58.200 -0.271 0.000 0.920 377 S CB 0.192 63.357 63.200 -0.059 0.000 1.083 377 S HN 0.094 nan 8.310 nan 0.000 0.476 378 Y N 3.584 123.841 120.300 -0.073 0.000 2.683 378 Y HA 0.109 4.659 4.550 -0.001 0.000 0.340 378 Y C -1.372 174.505 175.900 -0.038 0.000 1.245 378 Y CA -0.742 57.328 58.100 -0.049 0.000 1.485 378 Y CB -0.236 38.201 38.460 -0.039 0.000 1.328 378 Y HN 0.548 nan 8.280 nan 0.000 0.603 379 P HA -0.250 nan 4.420 nan 0.000 0.210 379 P C 1.440 178.773 177.300 0.054 0.000 1.185 379 P CA 2.269 65.397 63.100 0.047 0.000 0.924 379 P CB 0.127 31.861 31.700 0.057 0.000 0.786 380 E N -0.134 120.109 120.200 0.071 0.000 2.219 380 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 380 E C 1.902 178.523 176.600 0.036 0.000 0.998 380 E CA 1.429 57.857 56.400 0.046 0.000 0.818 380 E CB -1.517 28.206 29.700 0.038 0.000 0.741 380 E HN 0.124 nan 8.360 nan 0.000 0.477 381 V N 1.277 121.225 119.914 0.058 0.000 2.346 381 V HA -0.161 3.959 4.120 -0.001 0.000 0.244 381 V C 2.672 178.786 176.094 0.033 0.000 1.037 381 V CA 1.277 63.599 62.300 0.038 0.000 1.029 381 V CB -0.146 31.721 31.823 0.074 0.000 0.663 381 V HN 0.109 nan 8.190 nan 0.000 0.454 382 V N 0.143 120.086 119.914 0.049 0.000 2.427 382 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 382 V C 2.393 178.490 176.094 0.005 0.000 1.051 382 V CA 2.181 64.499 62.300 0.029 0.000 1.048 382 V CB -0.703 31.114 31.823 -0.010 0.000 0.666 382 V HN 0.550 nan 8.190 nan 0.000 0.456 383 K N 0.052 120.455 120.400 0.006 0.000 2.103 383 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 383 K C 1.977 178.580 176.600 0.006 0.000 1.048 383 K CA 1.753 58.043 56.287 0.005 0.000 0.930 383 K CB -0.182 32.325 32.500 0.013 0.000 0.716 383 K HN 0.464 nan 8.250 nan 0.000 0.444 384 I N 0.537 121.109 120.570 0.004 0.000 2.400 384 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 384 I C 1.991 178.104 176.117 -0.007 0.000 1.109 384 I CA 0.624 61.923 61.300 -0.001 0.000 1.425 384 I CB -0.109 37.883 38.000 -0.013 0.000 1.094 384 I HN 0.117 nan 8.210 nan 0.000 0.425 385 L N 0.439 121.655 121.223 -0.012 0.000 2.187 385 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 385 L C 2.646 179.519 176.870 0.004 0.000 1.100 385 L CA 1.258 56.092 54.840 -0.010 0.000 0.765 385 L CB -0.540 41.528 42.059 0.015 0.000 0.904 385 L HN 0.214 nan 8.230 nan 0.000 0.437 386 R N 0.025 120.528 120.500 0.005 0.000 2.090 386 R HA -0.108 4.231 4.340 -0.001 0.000 0.228 386 R C 2.011 178.316 176.300 0.009 0.000 1.110 386 R CA 0.879 56.981 56.100 0.004 0.000 0.973 386 R CB -0.150 30.148 30.300 -0.004 0.000 0.869 386 R HN 0.446 nan 8.270 nan 0.000 0.440 387 E N 0.534 120.742 120.200 0.012 0.000 2.284 387 E HA -0.201 4.148 4.350 -0.001 0.000 0.200 387 E C 1.560 178.176 176.600 0.027 0.000 1.008 387 E CA 1.618 58.030 56.400 0.019 0.000 0.829 387 E CB -0.106 29.608 29.700 0.024 0.000 0.744 387 E HN 0.352 nan 8.360 nan 0.000 0.491 388 S N 0.190 115.906 115.700 0.027 0.000 2.593 388 S HA 0.047 4.516 4.470 -0.001 0.000 0.217 388 S C 0.650 175.268 174.600 0.029 0.000 0.966 388 S CA -0.172 58.048 58.200 0.035 0.000 0.914 388 S CB 0.227 63.448 63.200 0.035 0.000 0.776 388 S HN 0.091 nan 8.310 nan 0.000 0.523 389 N N 2.374 121.086 118.700 0.020 0.000 2.711 389 N HA 0.323 5.062 4.740 -0.001 0.000 0.263 389 N C -3.250 172.264 175.510 0.007 0.000 1.667 389 N CA -0.808 52.251 53.050 0.015 0.000 0.785 389 N CB 1.374 39.867 38.487 0.010 0.000 1.231 389 N HN 0.252 nan 8.380 nan 0.000 0.503 390 P HA 0.204 nan 4.420 nan 0.000 0.270 390 P C -2.506 174.786 177.300 -0.014 0.000 1.227 390 P CA -0.693 62.411 63.100 0.006 0.000 0.788 390 P CB -0.176 31.535 31.700 0.020 0.000 0.926 391 P HA 0.242 nan 4.420 nan 0.000 0.280 391 P C 0.820 178.067 177.300 -0.089 0.000 1.244 391 P CA -0.351 62.718 63.100 -0.051 0.000 0.784 391 P CB 0.552 32.234 31.700 -0.029 0.000 0.913 392 R N 2.739 123.120 120.500 -0.197 0.000 2.185 392 R HA -0.180 4.160 4.340 -0.001 0.000 0.247 392 R C 1.614 177.778 176.300 -0.228 0.000 1.159 392 R CA 1.738 57.580 56.100 -0.431 0.000 0.988 392 R CB -1.465 28.403 30.300 -0.719 0.000 0.871 392 R HN 0.562 nan 8.270 nan 0.000 0.458 393 A N -0.530 122.240 122.820 -0.082 0.000 2.239 393 A HA -0.020 4.300 4.320 -0.001 0.000 0.209 393 A C 1.670 179.302 177.584 0.080 0.000 1.171 393 A CA 1.202 53.259 52.037 0.033 0.000 0.768 393 A CB -0.023 18.990 19.000 0.022 0.000 0.790 393 A HN 0.222 nan 8.150 nan 0.000 0.478 394 T N -0.802 113.789 114.554 0.062 0.000 2.964 394 T HA 0.109 4.458 4.350 -0.001 0.000 0.249 394 T C 0.677 175.439 174.700 0.103 0.000 1.000 394 T CA -0.144 61.998 62.100 0.070 0.000 0.992 394 T CB 0.073 68.963 68.868 0.037 0.000 1.087 394 T HN 0.552 nan 8.240 nan 0.000 0.489 395 Q N 1.492 121.377 119.800 0.142 0.000 2.315 395 Q HA 0.382 4.722 4.340 -0.001 0.000 0.289 395 Q C 0.643 176.810 176.000 0.278 0.000 1.044 395 Q CA -0.166 55.765 55.803 0.213 0.000 0.920 395 Q CB 0.665 29.576 28.738 0.289 0.000 1.214 395 Q HN 0.397 nan 8.270 nan 0.000 0.392 396 G N 1.545 110.428 108.800 0.139 0.000 2.616 396 G HA2 0.497 4.456 3.960 -0.001 0.000 0.268 396 G HA3 0.497 4.456 3.960 -0.001 0.000 0.268 396 G C -0.718 174.243 174.900 0.100 0.000 1.213 396 G CA -0.337 44.745 45.100 -0.030 0.000 0.926 396 G HN 0.567 nan 8.290 nan 0.000 0.523 397 F N -2.959 117.051 119.950 0.101 0.000 2.719 397 F HA 0.681 5.208 4.527 -0.001 0.000 0.309 397 F C -0.699 175.132 175.800 0.051 0.000 1.138 397 F CA -1.484 56.556 58.000 0.067 0.000 0.943 397 F CB 1.059 40.023 39.000 -0.060 0.000 1.304 397 F HN 0.453 nan 8.300 nan 0.000 0.445 398 T N 3.543 118.326 114.554 0.383 0.000 2.807 398 T HA 0.611 4.961 4.350 -0.001 0.000 0.279 398 T C -0.801 174.028 174.700 0.216 0.000 0.993 398 T CA -0.406 61.855 62.100 0.269 0.000 0.970 398 T CB 1.321 70.350 68.868 0.268 0.000 0.950 398 T HN 0.482 nan 8.240 nan 0.000 0.441 399 I N 3.746 124.429 120.570 0.189 0.000 2.306 399 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 399 I C -0.571 175.557 176.117 0.018 0.000 1.036 399 I CA -0.864 60.479 61.300 0.071 0.000 1.221 399 I CB 0.365 38.398 38.000 0.055 0.000 1.385 399 I HN 0.655 nan 8.210 nan 0.000 0.472 400 F N 7.433 127.234 119.950 -0.249 0.000 2.313 400 F HA 0.446 4.973 4.527 -0.001 0.000 0.369 400 F C -0.131 175.631 175.800 -0.063 0.000 1.109 400 F CA -0.512 57.396 58.000 -0.154 0.000 1.132 400 F CB 0.655 39.497 39.000 -0.264 0.000 1.291 400 F HN 0.249 nan 8.300 nan 0.000 0.496 401 L N 4.350 125.557 121.223 -0.027 0.000 2.399 401 L HA 0.534 4.873 4.340 -0.001 0.000 0.266 401 L C 0.256 177.198 176.870 0.119 0.000 1.114 401 L CA -0.414 54.457 54.840 0.053 0.000 0.804 401 L CB 1.614 43.661 42.059 -0.020 0.000 1.146 401 L HN 0.517 nan 8.230 nan 0.000 0.451 402 T N 0.644 115.318 114.554 0.200 0.000 2.982 402 T HA 0.739 5.088 4.350 -0.001 0.000 0.321 402 T C -0.717 174.126 174.700 0.239 0.000 1.229 402 T CA 0.079 62.327 62.100 0.247 0.000 1.044 402 T CB 1.714 70.781 68.868 0.332 0.000 1.184 402 T HN 1.017 nan 8.240 nan 0.000 0.477 403 G N 1.919 110.809 108.800 0.150 0.000 2.320 403 G HA2 0.366 4.325 3.960 -0.001 0.000 0.297 403 G HA3 0.366 4.325 3.960 -0.001 0.000 0.297 403 G C -1.591 173.134 174.900 -0.291 0.000 1.344 403 G CA -0.917 44.095 45.100 -0.147 0.000 0.851 403 G HN 0.777 nan 8.290 nan 0.000 0.567 404 Y N 0.216 120.326 120.300 -0.317 0.000 2.546 404 Y HA 0.278 4.828 4.550 -0.001 0.000 0.351 404 Y C 1.668 177.576 175.900 0.014 0.000 1.266 404 Y CA -0.154 57.854 58.100 -0.153 0.000 1.487 404 Y CB 0.503 38.927 38.460 -0.059 0.000 1.365 404 Y HN 0.464 nan 8.280 nan 0.000 0.642 405 M N 3.125 122.899 119.600 0.289 0.000 2.239 405 M HA -0.059 4.421 4.480 -0.001 0.000 0.348 405 M C 0.323 176.818 176.300 0.325 0.000 1.239 405 M CA 0.368 55.790 55.300 0.203 0.000 1.114 405 M CB -0.414 32.238 32.600 0.087 0.000 1.641 405 M HN 0.937 nan 8.290 nan 0.000 0.453 406 N N 2.057 120.881 118.700 0.207 0.000 2.738 406 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 406 N C 0.026 175.647 175.510 0.185 0.000 1.047 406 N CA 1.020 54.181 53.050 0.186 0.000 0.707 406 N CB -1.049 37.590 38.487 0.253 0.000 0.937 406 N HN 0.707 nan 8.380 nan 0.000 0.545 407 S N -1.544 114.236 115.700 0.132 0.000 2.556 407 S HA 0.439 4.908 4.470 -0.001 0.000 0.216 407 S C 1.652 176.247 174.600 -0.009 0.000 0.970 407 S CA 0.686 58.974 58.200 0.148 0.000 0.912 407 S CB 0.467 63.741 63.200 0.123 0.000 0.790 407 S HN 1.372 nan 8.310 nan 0.000 0.504 408 G N 2.813 111.468 108.800 -0.242 0.000 2.175 408 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.244 408 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.244 408 G C 0.862 175.446 174.900 -0.527 0.000 0.982 408 G CA 0.357 44.936 45.100 -0.869 0.000 0.641 408 G HN 0.683 nan 8.290 nan 0.000 0.527 409 K N 0.266 120.525 120.400 -0.235 0.000 2.152 409 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 409 K C 1.521 178.044 176.600 -0.129 0.000 1.048 409 K CA 1.798 58.001 56.287 -0.139 0.000 0.933 409 K CB -0.218 32.249 32.500 -0.056 0.000 0.721 409 K HN 0.268 nan 8.250 nan 0.000 0.447 410 D N 1.592 121.916 120.400 -0.126 0.000 2.097 410 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 410 D C 2.074 178.315 176.300 -0.099 0.000 0.984 410 D CA 1.792 55.739 54.000 -0.088 0.000 0.826 410 D CB -0.192 40.573 40.800 -0.058 0.000 0.973 410 D HN 0.386 nan 8.370 nan 0.000 0.460 411 A N 0.379 123.107 122.820 -0.153 0.000 1.902 411 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 411 A C 2.274 179.800 177.584 -0.098 0.000 1.181 411 A CA 0.982 52.946 52.037 -0.122 0.000 0.623 411 A CB -0.808 18.093 19.000 -0.164 0.000 0.818 411 A HN 0.197 nan 8.150 nan 0.000 0.443 412 I N -0.147 120.335 120.570 -0.146 0.000 2.127 412 I HA -0.340 3.830 4.170 -0.001 0.000 0.241 412 I C 3.020 179.107 176.117 -0.050 0.000 1.075 412 I CA 1.259 62.511 61.300 -0.079 0.000 1.334 412 I CB -0.443 37.504 38.000 -0.088 0.000 1.040 412 I HN 0.370 nan 8.210 nan 0.000 0.405 413 A N 0.716 123.500 122.820 -0.060 0.000 1.883 413 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 413 A C 2.402 179.970 177.584 -0.027 0.000 1.186 413 A CA 1.771 53.783 52.037 -0.042 0.000 0.624 413 A CB -0.657 18.312 19.000 -0.052 0.000 0.822 413 A HN 0.336 nan 8.150 nan 0.000 0.444 414 R N -0.807 119.676 120.500 -0.027 0.000 2.096 414 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 414 R C 2.433 178.731 176.300 -0.003 0.000 1.127 414 R CA 1.153 57.245 56.100 -0.013 0.000 0.968 414 R CB -0.402 29.891 30.300 -0.011 0.000 0.861 414 R HN 0.527 nan 8.270 nan 0.000 0.440 415 A N 0.931 123.750 122.820 -0.002 0.000 1.969 415 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 415 A C 2.000 179.591 177.584 0.012 0.000 1.169 415 A CA 0.807 52.850 52.037 0.011 0.000 0.635 415 A CB -0.297 18.714 19.000 0.019 0.000 0.810 415 A HN 0.222 nan 8.150 nan 0.000 0.445 416 L N 0.006 121.232 121.223 0.004 0.000 2.141 416 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 416 L C 2.447 179.328 176.870 0.018 0.000 1.094 416 L CA 2.552 57.397 54.840 0.007 0.000 0.763 416 L CB -0.710 41.347 42.059 -0.003 0.000 0.908 416 L HN 0.638 nan 8.230 nan 0.000 0.437 417 Q N -1.035 118.772 119.800 0.012 0.000 2.016 417 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 417 Q C 2.047 178.057 176.000 0.016 0.000 0.978 417 Q CA 2.562 58.373 55.803 0.013 0.000 0.833 417 Q CB -0.209 28.532 28.738 0.004 0.000 0.895 417 Q HN 0.378 nan 8.270 nan 0.000 0.427 418 V N 0.980 120.903 119.914 0.015 0.000 2.332 418 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 418 V C 2.345 178.452 176.094 0.023 0.000 1.055 418 V CA 2.211 64.521 62.300 0.017 0.000 1.038 418 V CB -1.034 30.799 31.823 0.017 0.000 0.651 418 V HN 0.523 nan 8.190 nan 0.000 0.450 419 T N 0.421 114.991 114.554 0.026 0.000 2.652 419 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 419 T C 1.877 176.600 174.700 0.037 0.000 1.039 419 T CA 1.677 63.796 62.100 0.032 0.000 1.153 419 T CB -0.345 68.543 68.868 0.033 0.000 0.863 419 T HN 0.306 nan 8.240 nan 0.000 0.428 420 L N 1.133 122.381 121.223 0.041 0.000 2.191 420 L HA -0.063 4.277 4.340 -0.001 0.000 0.212 420 L C 2.385 179.280 176.870 0.041 0.000 1.103 420 L CA 0.784 55.658 54.840 0.057 0.000 0.769 420 L CB -0.487 41.621 42.059 0.081 0.000 0.908 420 L HN 0.221 nan 8.230 nan 0.000 0.438 421 N N -0.381 118.336 118.700 0.028 0.000 2.459 421 N HA -0.171 4.568 4.740 -0.001 0.000 0.181 421 N C 1.740 177.263 175.510 0.022 0.000 1.046 421 N CA 0.698 53.760 53.050 0.020 0.000 0.904 421 N CB 0.112 38.607 38.487 0.013 0.000 0.964 421 N HN 0.480 nan 8.380 nan 0.000 0.444 422 Q N 0.639 120.455 119.800 0.026 0.000 2.163 422 Q HA -0.128 4.211 4.340 -0.001 0.000 0.198 422 Q C 1.680 177.699 176.000 0.030 0.000 0.954 422 Q CA 0.828 56.647 55.803 0.026 0.000 0.851 422 Q CB 0.177 28.931 28.738 0.026 0.000 0.928 422 Q HN 0.287 nan 8.270 nan 0.000 0.459 423 Q N -0.593 119.230 119.800 0.038 0.000 2.436 423 Q HA 0.044 4.384 4.340 -0.001 0.000 0.209 423 Q C 1.241 177.267 176.000 0.043 0.000 0.965 423 Q CA 1.417 57.246 55.803 0.044 0.000 0.910 423 Q CB -0.569 28.202 28.738 0.055 0.000 0.980 423 Q HN 0.417 nan 8.270 nan 0.000 0.491 424 G N -0.310 108.513 108.800 0.037 0.000 2.256 424 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.279 424 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.279 424 G C 0.870 175.789 174.900 0.032 0.000 0.998 424 G CA 0.538 45.657 45.100 0.030 0.000 0.720 424 G HN 0.779 nan 8.290 nan 0.000 0.521 425 G N -0.199 108.630 108.800 0.048 0.000 2.443 425 G HA2 0.260 4.220 3.960 -0.001 0.000 0.219 425 G HA3 0.260 4.220 3.960 -0.001 0.000 0.219 425 G C 0.882 175.803 174.900 0.035 0.000 1.131 425 G CA 1.087 46.219 45.100 0.054 0.000 0.775 425 G HN 0.906 nan 8.290 nan 0.000 0.547 426 R N -0.718 119.791 120.500 0.015 0.000 2.781 426 R HA 0.497 4.837 4.340 -0.001 0.000 0.269 426 R C -0.872 175.408 176.300 -0.035 0.000 1.025 426 R CA -0.523 55.563 56.100 -0.022 0.000 0.914 426 R CB 0.485 30.744 30.300 -0.068 0.000 1.236 426 R HN 0.077 nan 8.270 nan 0.000 0.465 427 S N 0.052 115.724 115.700 -0.048 0.000 2.592 427 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 427 S C 0.216 174.775 174.600 -0.069 0.000 1.326 427 S CA -0.717 57.457 58.200 -0.044 0.000 1.024 427 S CB 1.364 64.541 63.200 -0.040 0.000 0.921 427 S HN 0.344 nan 8.310 nan 0.000 0.527 428 V N 2.023 121.907 119.914 -0.050 0.000 2.495 428 V HA 0.520 4.640 4.120 -0.001 0.000 0.298 428 V C -0.092 175.976 176.094 -0.044 0.000 1.031 428 V CA -0.623 61.643 62.300 -0.056 0.000 0.871 428 V CB 1.679 33.486 31.823 -0.027 0.000 0.988 428 V HN 0.973 nan 8.190 nan 0.000 0.432 429 S N 4.605 120.274 115.700 -0.052 0.000 2.449 429 S HA 0.646 5.115 4.470 -0.001 0.000 0.310 429 S C -0.732 173.852 174.600 -0.027 0.000 1.096 429 S CA -0.371 57.807 58.200 -0.036 0.000 1.095 429 S CB 1.251 64.426 63.200 -0.041 0.000 1.007 429 S HN 0.558 nan 8.310 nan 0.000 0.474 430 L N 5.367 126.579 121.223 -0.019 0.000 2.287 430 L HA 0.555 4.895 4.340 -0.001 0.000 0.287 430 L C -1.150 175.711 176.870 -0.016 0.000 1.022 430 L CA -0.154 54.675 54.840 -0.018 0.000 0.814 430 L CB 0.594 42.646 42.059 -0.012 0.000 1.217 430 L HN 0.618 nan 8.230 nan 0.000 0.420 431 L N 6.968 128.175 121.223 -0.027 0.000 2.435 431 L HA 0.362 4.702 4.340 -0.001 0.000 0.253 431 L C -0.288 176.557 176.870 -0.041 0.000 1.087 431 L CA -0.379 54.446 54.840 -0.024 0.000 0.950 431 L CB 0.646 42.691 42.059 -0.023 0.000 1.304 431 L HN 0.540 nan 8.230 nan 0.000 0.453 432 L N 0.643 121.853 121.223 -0.022 0.000 2.464 432 L HA 0.192 4.532 4.340 -0.001 0.000 0.264 432 L C 1.807 178.672 176.870 -0.009 0.000 1.199 432 L CA 0.285 55.111 54.840 -0.023 0.000 0.818 432 L CB 1.070 43.125 42.059 -0.007 0.000 1.102 432 L HN 0.568 nan 8.230 nan 0.000 0.473 433 G N 0.868 109.663 108.800 -0.008 0.000 2.529 433 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.219 433 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.219 433 G C 1.144 176.076 174.900 0.054 0.000 1.177 433 G CA 1.035 46.148 45.100 0.022 0.000 0.773 433 G HN 0.938 nan 8.290 nan 0.000 0.573 434 D N -0.085 120.350 120.400 0.058 0.000 2.117 434 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 434 D C 2.236 178.594 176.300 0.097 0.000 0.982 434 D CA 1.731 55.778 54.000 0.078 0.000 0.828 434 D CB -1.147 39.688 40.800 0.058 0.000 0.967 434 D HN 0.274 nan 8.370 nan 0.000 0.464 435 T N 1.066 115.666 114.554 0.077 0.000 2.665 435 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 435 T C 2.278 177.029 174.700 0.085 0.000 1.035 435 T CA 1.631 63.787 62.100 0.094 0.000 1.151 435 T CB -0.486 68.415 68.868 0.056 0.000 0.862 435 T HN 0.035 nan 8.240 nan 0.000 0.438 436 V N 1.218 121.164 119.914 0.054 0.000 2.287 436 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 436 V C 2.737 178.861 176.094 0.050 0.000 1.053 436 V CA 1.734 64.059 62.300 0.041 0.000 1.027 436 V CB -0.526 31.316 31.823 0.030 0.000 0.646 436 V HN 0.210 nan 8.190 nan 0.000 0.447 437 R N -0.630 119.914 120.500 0.075 0.000 2.091 437 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 437 R C 2.285 178.656 176.300 0.119 0.000 1.136 437 R CA 1.859 58.009 56.100 0.083 0.000 0.959 437 R CB -0.924 29.449 30.300 0.122 0.000 0.856 437 R HN 0.763 nan 8.270 nan 0.000 0.437 438 H N 0.359 119.447 119.070 0.029 0.000 2.333 438 H HA 0.061 4.616 4.556 -0.001 0.000 0.302 438 H C 1.391 176.730 175.328 0.018 0.000 1.075 438 H CA 1.691 57.754 56.048 0.025 0.000 1.348 438 H CB 0.229 30.006 29.762 0.026 0.000 1.393 438 H HN 0.112 nan 8.280 nan 0.000 0.509 439 E N -0.070 120.053 120.200 -0.128 0.000 2.158 439 E HA 0.009 4.358 4.350 -0.001 0.000 0.191 439 E C 1.883 178.427 176.600 -0.094 0.000 0.982 439 E CA 0.888 57.178 56.400 -0.184 0.000 0.823 439 E CB 0.448 30.093 29.700 -0.091 0.000 0.766 439 E HN 0.525 nan 8.360 nan 0.000 0.468 440 L N -1.137 120.063 121.223 -0.038 0.000 2.840 440 L HA 0.226 4.565 4.340 -0.001 0.000 0.249 440 L C 1.072 177.928 176.870 -0.022 0.000 1.119 440 L CA 0.125 54.953 54.840 -0.019 0.000 0.930 440 L CB 0.709 42.777 42.059 0.015 0.000 1.295 440 L HN -0.198 nan 8.230 nan 0.000 0.534 441 S N -0.723 114.965 115.700 -0.019 0.000 2.941 441 S HA 0.026 4.496 4.470 -0.001 0.000 0.251 441 S C 1.508 176.093 174.600 -0.025 0.000 1.029 441 S CA 0.276 58.456 58.200 -0.035 0.000 1.062 441 S CB 0.621 63.791 63.200 -0.050 0.000 0.977 441 S HN 0.375 nan 8.310 nan 0.000 0.552 442 S N 1.970 117.671 115.700 0.001 0.000 2.441 442 S HA -0.123 4.347 4.470 -0.001 0.000 0.242 442 S C 0.836 175.449 174.600 0.021 0.000 1.018 442 S CA 1.126 59.350 58.200 0.039 0.000 0.988 442 S CB -0.240 62.991 63.200 0.052 0.000 0.778 442 S HN 0.593 nan 8.310 nan 0.000 0.498 443 E N 0.220 120.413 120.200 -0.011 0.000 2.685 443 E HA 0.422 4.772 4.350 -0.001 0.000 0.208 443 E C -0.580 175.993 176.600 -0.045 0.000 0.996 443 E CA -0.230 56.161 56.400 -0.015 0.000 1.054 443 E CB 0.525 30.220 29.700 -0.010 0.000 1.075 443 E HN 0.488 nan 8.360 nan 0.000 0.460 444 L N -0.296 120.876 121.223 -0.086 0.000 2.358 444 L HA 0.602 4.942 4.340 -0.001 0.000 0.268 444 L C 0.842 177.581 176.870 -0.219 0.000 1.032 444 L CA -0.723 54.032 54.840 -0.143 0.000 0.805 444 L CB 1.403 43.356 42.059 -0.176 0.000 1.253 444 L HN 0.122 nan 8.230 nan 0.000 0.452 445 G N -0.531 108.125 108.800 -0.241 0.000 3.008 445 G HA2 0.428 4.388 3.960 -0.001 0.000 0.181 445 G HA3 0.428 4.388 3.960 -0.001 0.000 0.181 445 G C -0.700 173.855 174.900 -0.575 0.000 1.309 445 G CA -0.218 44.734 45.100 -0.247 0.000 1.009 445 G HN 0.419 nan 8.290 nan 0.000 0.584 446 F N 0.708 120.692 119.950 0.057 0.000 2.805 446 F HA 0.284 4.810 4.527 -0.001 0.000 0.317 446 F C 1.393 177.242 175.800 0.081 0.000 1.146 446 F CA -0.480 57.563 58.000 0.073 0.000 1.265 446 F CB 0.552 39.599 39.000 0.077 0.000 0.992 446 F HN 0.387 nan 8.300 nan 0.000 0.511 447 T N -2.646 111.982 114.554 0.124 0.000 2.882 447 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 447 T C 1.698 176.432 174.700 0.057 0.000 1.014 447 T CA -0.564 61.592 62.100 0.093 0.000 1.049 447 T CB 1.346 70.236 68.868 0.036 0.000 1.001 447 T HN 0.138 nan 8.240 nan 0.000 0.525 448 R N 1.083 121.582 120.500 -0.002 0.000 2.136 448 R HA -0.190 4.149 4.340 -0.001 0.000 0.242 448 R C 2.228 178.441 176.300 -0.145 0.000 1.131 448 R CA 2.664 58.648 56.100 -0.193 0.000 0.937 448 R CB -0.834 29.272 30.300 -0.323 0.000 0.863 448 R HN 0.906 nan 8.270 nan 0.000 0.435 449 E N -0.115 120.023 120.200 -0.105 0.000 2.058 449 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 449 E C 1.805 178.390 176.600 -0.025 0.000 0.997 449 E CA 1.441 57.800 56.400 -0.069 0.000 0.801 449 E CB -0.172 29.489 29.700 -0.065 0.000 0.746 449 E HN 0.363 nan 8.360 nan 0.000 0.450 450 D N 0.321 120.698 120.400 -0.038 0.000 2.117 450 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 450 D C 2.030 178.284 176.300 -0.076 0.000 0.987 450 D CA 0.936 54.892 54.000 -0.073 0.000 0.829 450 D CB -0.102 40.629 40.800 -0.115 0.000 0.961 450 D HN 0.103 nan 8.370 nan 0.000 0.460 451 R N -0.495 119.997 120.500 -0.014 0.000 2.081 451 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 451 R C 2.267 178.602 176.300 0.057 0.000 1.131 451 R CA 1.079 57.205 56.100 0.044 0.000 0.960 451 R CB -0.426 29.999 30.300 0.208 0.000 0.856 451 R HN 0.301 nan 8.270 nan 0.000 0.436 452 H N 0.390 119.435 119.070 -0.041 0.000 2.352 452 H HA -0.075 4.481 4.556 -0.001 0.000 0.299 452 H C 1.721 176.967 175.328 -0.136 0.000 1.097 452 H CA 2.161 58.156 56.048 -0.088 0.000 1.311 452 H CB -0.099 29.569 29.762 -0.158 0.000 1.377 452 H HN 0.013 nan 8.280 nan 0.000 0.504 453 T N 0.076 114.544 114.554 -0.144 0.000 2.746 453 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 453 T C 1.944 176.543 174.700 -0.168 0.000 1.039 453 T CA 1.278 63.260 62.100 -0.197 0.000 1.142 453 T CB -0.399 68.401 68.868 -0.114 0.000 0.866 453 T HN 0.539 nan 8.240 nan 0.000 0.444 454 N N 0.743 119.377 118.700 -0.110 0.000 2.104 454 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 454 N C 1.696 177.197 175.510 -0.015 0.000 1.024 454 N CA 1.158 54.171 53.050 -0.062 0.000 0.853 454 N CB -0.053 38.397 38.487 -0.060 0.000 1.008 454 N HN 0.197 nan 8.380 nan 0.000 0.424 455 I N 1.565 122.123 120.570 -0.021 0.000 2.315 455 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 455 I C 2.253 178.410 176.117 0.068 0.000 1.117 455 I CA 1.093 62.443 61.300 0.082 0.000 1.404 455 I CB -1.313 36.757 38.000 0.116 0.000 1.071 455 I HN 0.279 nan 8.210 nan 0.000 0.419 456 Q N 0.048 119.739 119.800 -0.181 0.000 2.226 456 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 456 Q C 2.311 178.387 176.000 0.127 0.000 0.975 456 Q CA 1.095 56.816 55.803 -0.137 0.000 0.866 456 Q CB -0.162 28.175 28.738 -0.668 0.000 0.915 456 Q HN 0.413 nan 8.270 nan 0.000 0.440 457 R N 0.556 121.089 120.500 0.055 0.000 2.115 457 R HA -0.032 4.307 4.340 -0.001 0.000 0.226 457 R C 1.974 178.393 176.300 0.200 0.000 1.100 457 R CA 0.764 56.934 56.100 0.117 0.000 0.980 457 R CB 0.068 30.388 30.300 0.035 0.000 0.875 457 R HN 0.218 nan 8.270 nan 0.000 0.445 458 I N 0.296 120.974 120.570 0.180 0.000 2.286 458 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 458 I C 2.431 178.696 176.117 0.247 0.000 1.104 458 I CA 1.005 62.419 61.300 0.192 0.000 1.397 458 I CB -0.283 37.831 38.000 0.190 0.000 1.072 458 I HN 0.244 nan 8.210 nan 0.000 0.417 459 A N 0.902 123.908 122.820 0.310 0.000 1.908 459 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 459 A C 2.229 179.935 177.584 0.203 0.000 1.181 459 A CA 1.592 53.795 52.037 0.278 0.000 0.627 459 A CB -0.990 18.186 19.000 0.293 0.000 0.818 459 A HN 0.452 nan 8.150 nan 0.000 0.445 460 F N 0.810 120.843 119.950 0.138 0.000 2.046 460 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 460 F C 2.269 178.109 175.800 0.068 0.000 1.123 460 F CA 2.180 60.236 58.000 0.093 0.000 1.199 460 F CB -0.559 38.493 39.000 0.086 0.000 0.972 460 F HN 0.024 nan 8.300 nan 0.000 0.474 461 V N 0.713 120.621 119.914 -0.009 0.000 2.343 461 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 461 V C 2.768 178.798 176.094 -0.107 0.000 1.051 461 V CA 1.832 64.066 62.300 -0.110 0.000 1.036 461 V CB -1.637 30.221 31.823 0.058 0.000 0.654 461 V HN 0.527 nan 8.190 nan 0.000 0.451 462 A N -0.369 122.452 122.820 0.002 0.000 1.902 462 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 462 A C 2.391 179.966 177.584 -0.016 0.000 1.181 462 A CA 2.516 54.573 52.037 0.033 0.000 0.623 462 A CB -1.013 18.079 19.000 0.154 0.000 0.818 462 A HN 0.495 nan 8.150 nan 0.000 0.443 463 T N -0.111 114.409 114.554 -0.056 0.000 2.833 463 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 463 T C 1.797 176.407 174.700 -0.149 0.000 1.054 463 T CA 1.493 63.540 62.100 -0.088 0.000 1.135 463 T CB -0.181 68.626 68.868 -0.102 0.000 0.869 463 T HN 0.452 nan 8.240 nan 0.000 0.466 464 E N 0.908 120.949 120.200 -0.265 0.000 2.107 464 E HA 0.064 4.414 4.350 -0.001 0.000 0.191 464 E C 2.289 178.806 176.600 -0.138 0.000 0.982 464 E CA 0.600 56.855 56.400 -0.241 0.000 0.809 464 E CB -0.339 29.148 29.700 -0.356 0.000 0.756 464 E HN 0.458 nan 8.360 nan 0.000 0.459 465 L N 0.520 121.672 121.223 -0.118 0.000 2.056 465 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 465 L C 2.504 179.332 176.870 -0.071 0.000 1.078 465 L CA 1.251 56.041 54.840 -0.083 0.000 0.749 465 L CB -0.561 41.456 42.059 -0.071 0.000 0.901 465 L HN 0.076 nan 8.230 nan 0.000 0.433 466 T N -0.780 113.743 114.554 -0.051 0.000 2.720 466 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 466 T C 2.017 176.706 174.700 -0.017 0.000 1.037 466 T CA 1.446 63.531 62.100 -0.025 0.000 1.144 466 T CB -0.215 68.671 68.868 0.031 0.000 0.864 466 T HN 0.253 nan 8.240 nan 0.000 0.444 467 R N 0.940 121.423 120.500 -0.029 0.000 2.120 467 R HA 0.026 4.366 4.340 -0.001 0.000 0.234 467 R C 2.175 178.461 176.300 -0.023 0.000 1.123 467 R CA 1.264 57.353 56.100 -0.020 0.000 0.975 467 R CB -0.307 29.972 30.300 -0.034 0.000 0.866 467 R HN 0.343 nan 8.270 nan 0.000 0.446 468 A N -0.219 122.577 122.820 -0.041 0.000 2.252 468 A HA 0.190 4.509 4.320 -0.001 0.000 0.207 468 A C 1.220 178.782 177.584 -0.036 0.000 1.194 468 A CA 0.704 52.717 52.037 -0.039 0.000 0.809 468 A CB -0.354 18.616 19.000 -0.049 0.000 0.814 468 A HN 0.588 nan 8.150 nan 0.000 0.482 469 G N -2.070 106.711 108.800 -0.032 0.000 2.147 469 G HA2 0.086 4.045 3.960 -0.001 0.000 0.244 469 G HA3 0.086 4.045 3.960 -0.001 0.000 0.244 469 G C 0.402 175.248 174.900 -0.089 0.000 1.005 469 G CA 0.427 45.508 45.100 -0.033 0.000 0.713 469 G HN 1.524 nan 8.290 nan 0.000 0.515 470 A N -0.504 122.242 122.820 -0.123 0.000 2.246 470 A HA 0.953 5.272 4.320 -0.001 0.000 0.291 470 A C 0.687 178.054 177.584 -0.361 0.000 1.103 470 A CA 0.512 52.440 52.037 -0.181 0.000 0.844 470 A CB 1.019 19.942 19.000 -0.128 0.000 1.136 470 A HN 2.055 nan 8.150 nan 0.000 0.500 471 A N 0.436 123.004 122.820 -0.419 0.000 2.256 471 A HA 0.572 4.891 4.320 -0.001 0.000 0.317 471 A C -0.625 176.790 177.584 -0.283 0.000 1.318 471 A CA -0.383 51.233 52.037 -0.703 0.000 0.894 471 A CB 0.113 18.775 19.000 -0.562 0.000 1.165 471 A HN 0.907 nan 8.150 nan 0.000 0.525 472 V N 4.362 124.166 119.914 -0.184 0.000 2.394 472 V HA 0.378 4.497 4.120 -0.001 0.000 0.282 472 V C -0.156 175.952 176.094 0.024 0.000 1.031 472 V CA -0.153 62.120 62.300 -0.045 0.000 0.881 472 V CB 1.091 32.913 31.823 -0.001 0.000 0.982 472 V HN 0.723 nan 8.190 nan 0.000 0.451 473 I N 4.449 125.020 120.570 0.003 0.000 2.354 473 I HA 0.691 4.861 4.170 -0.001 0.000 0.286 473 I C 0.269 176.352 176.117 -0.055 0.000 1.007 473 I CA -0.363 60.934 61.300 -0.004 0.000 1.167 473 I CB 1.550 39.548 38.000 -0.003 0.000 1.320 473 I HN 0.674 nan 8.210 nan 0.000 0.458 474 A N 4.997 127.744 122.820 -0.121 0.000 2.318 474 A HA 0.859 5.178 4.320 -0.001 0.000 0.324 474 A C 0.041 177.422 177.584 -0.337 0.000 1.170 474 A CA -0.510 51.379 52.037 -0.247 0.000 0.810 474 A CB 1.333 20.108 19.000 -0.375 0.000 1.198 474 A HN 0.803 nan 8.150 nan 0.000 0.484 475 A N 4.147 126.824 122.820 -0.240 0.000 3.214 475 A HA 0.625 4.944 4.320 -0.001 0.000 0.304 475 A C -2.512 174.992 177.584 -0.133 0.000 0.969 475 A CA -1.162 50.767 52.037 -0.181 0.000 0.986 475 A CB -0.038 18.903 19.000 -0.098 0.000 1.073 475 A HN 0.591 nan 8.150 nan 0.000 0.487 476 P HA 0.385 nan 4.420 nan 0.000 0.281 476 P C 0.896 178.220 177.300 0.039 0.000 1.281 476 P CA -0.519 62.552 63.100 -0.049 0.000 0.811 476 P CB 1.273 32.945 31.700 -0.046 0.000 1.154 477 I N 0.030 120.660 120.570 0.101 0.000 2.277 477 I HA -0.096 4.074 4.170 -0.001 0.000 0.243 477 I C 1.059 177.309 176.117 0.223 0.000 1.094 477 I CA 1.154 62.540 61.300 0.144 0.000 1.393 477 I CB -0.737 37.334 38.000 0.119 0.000 1.078 477 I HN 0.435 nan 8.210 nan 0.000 0.417 478 A N 1.065 124.011 122.820 0.210 0.000 2.303 478 A HA -0.151 4.169 4.320 -0.001 0.000 0.286 478 A C -1.546 176.065 177.584 0.045 0.000 1.429 478 A CA 0.243 52.415 52.037 0.224 0.000 0.738 478 A CB -1.696 17.556 19.000 0.420 0.000 1.149 478 A HN 0.275 nan 8.150 nan 0.000 0.364 479 P HA 0.010 nan 4.420 nan 0.000 0.223 479 P C 0.090 176.946 177.300 -0.741 0.000 1.151 479 P CA 1.311 64.118 63.100 -0.488 0.000 0.787 479 P CB 0.062 31.464 31.700 -0.497 0.000 0.788 480 Y N -1.103 119.132 120.300 -0.109 0.000 2.377 480 Y HA 0.251 4.801 4.550 -0.001 0.000 0.339 480 Y C 1.743 177.594 175.900 -0.081 0.000 1.011 480 Y CA -0.821 57.222 58.100 -0.096 0.000 1.093 480 Y CB 1.195 39.642 38.460 -0.022 0.000 1.201 480 Y HN -0.281 nan 8.280 nan 0.000 0.455 481 E N 1.578 121.805 120.200 0.044 0.000 2.085 481 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 481 E C 1.737 178.366 176.600 0.047 0.000 0.994 481 E CA 1.894 58.295 56.400 0.002 0.000 0.801 481 E CB 0.090 29.781 29.700 -0.015 0.000 0.743 481 E HN 0.825 nan 8.360 nan 0.000 0.453 482 E N -0.484 119.765 120.200 0.082 0.000 2.058 482 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 482 E C 2.013 178.733 176.600 0.200 0.000 0.997 482 E CA 1.493 57.940 56.400 0.077 0.000 0.801 482 E CB -0.067 29.614 29.700 -0.032 0.000 0.746 482 E HN 0.231 nan 8.360 nan 0.000 0.450 483 S N 0.390 116.252 115.700 0.270 0.000 2.343 483 S HA -0.163 4.307 4.470 -0.001 0.000 0.219 483 S C 1.851 176.525 174.600 0.122 0.000 1.033 483 S CA 1.200 59.561 58.200 0.268 0.000 1.014 483 S CB -0.312 63.037 63.200 0.248 0.000 0.915 483 S HN 0.281 nan 8.310 nan 0.000 0.435 484 R N 1.304 121.818 120.500 0.023 0.000 2.103 484 R HA -0.133 4.206 4.340 -0.001 0.000 0.242 484 R C 2.462 178.635 176.300 -0.211 0.000 1.142 484 R CA 1.474 57.475 56.100 -0.165 0.000 0.960 484 R CB -0.352 29.882 30.300 -0.110 0.000 0.858 484 R HN 0.379 nan 8.270 nan 0.000 0.439 485 K N 0.383 120.729 120.400 -0.089 0.000 2.097 485 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 485 K C 1.954 178.466 176.600 -0.148 0.000 1.049 485 K CA 1.373 57.590 56.287 -0.117 0.000 0.933 485 K CB -0.179 32.301 32.500 -0.033 0.000 0.717 485 K HN 0.070 nan 8.250 nan 0.000 0.442 486 F N 1.242 121.107 119.950 -0.143 0.000 2.075 486 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 486 F C 2.079 177.739 175.800 -0.233 0.000 1.113 486 F CA 1.692 59.617 58.000 -0.125 0.000 1.218 486 F CB -0.520 38.457 39.000 -0.037 0.000 0.984 486 F HN 0.092 nan 8.300 nan 0.000 0.472 487 A N 0.712 123.425 122.820 -0.178 0.000 1.908 487 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 487 A C 2.391 179.462 177.584 -0.855 0.000 1.181 487 A CA 1.873 53.703 52.037 -0.345 0.000 0.627 487 A CB -0.971 17.849 19.000 -0.301 0.000 0.818 487 A HN 0.513 nan 8.150 nan 0.000 0.445 488 R N -0.378 119.379 120.500 -1.238 0.000 2.083 488 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 488 R C 1.388 177.221 176.300 -0.778 0.000 1.137 488 R CA 1.981 57.116 56.100 -1.608 0.000 0.951 488 R CB -0.382 29.281 30.300 -1.062 0.000 0.851 488 R HN 0.467 nan 8.270 nan 0.000 0.434 489 D N 0.269 120.331 120.400 -0.564 0.000 2.144 489 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 489 D C 1.761 177.818 176.300 -0.405 0.000 0.978 489 D CA 1.354 55.110 54.000 -0.407 0.000 0.833 489 D CB -0.263 40.329 40.800 -0.347 0.000 0.961 489 D HN 0.401 nan 8.370 nan 0.000 0.470 490 A N 0.836 123.326 122.820 -0.549 0.000 1.858 490 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 490 A C 2.546 179.997 177.584 -0.223 0.000 1.190 490 A CA 1.462 53.249 52.037 -0.416 0.000 0.617 490 A CB -0.866 17.852 19.000 -0.470 0.000 0.827 490 A HN 0.142 nan 8.150 nan 0.000 0.443 491 V N 0.246 120.036 119.914 -0.207 0.000 2.427 491 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 491 V C 2.694 178.765 176.094 -0.039 0.000 1.051 491 V CA 2.177 64.443 62.300 -0.057 0.000 1.048 491 V CB -0.846 31.041 31.823 0.107 0.000 0.666 491 V HN 0.561 nan 8.190 nan 0.000 0.456 492 S N -0.296 115.340 115.700 -0.106 0.000 2.419 492 S HA -0.241 4.228 4.470 -0.001 0.000 0.235 492 S C 1.934 176.513 174.600 -0.036 0.000 1.019 492 S CA 1.094 59.258 58.200 -0.060 0.000 0.982 492 S CB -0.331 62.803 63.200 -0.110 0.000 0.789 492 S HN 0.593 nan 8.310 nan 0.000 0.490 493 Q N 0.576 120.341 119.800 -0.058 0.000 2.291 493 Q HA 0.096 4.436 4.340 -0.001 0.000 0.206 493 Q C 1.896 177.894 176.000 -0.004 0.000 0.976 493 Q CA 1.249 57.032 55.803 -0.033 0.000 0.875 493 Q CB -0.385 28.326 28.738 -0.045 0.000 0.927 493 Q HN 0.653 nan 8.270 nan 0.000 0.450 494 A N -1.044 121.779 122.820 0.004 0.000 2.358 494 A HA 0.555 4.874 4.320 -0.001 0.000 0.223 494 A C 0.874 178.493 177.584 0.059 0.000 1.218 494 A CA 0.750 52.801 52.037 0.023 0.000 0.942 494 A CB 0.764 19.766 19.000 0.003 0.000 1.005 494 A HN 0.354 nan 8.150 nan 0.000 0.514 495 G N -1.287 107.562 108.800 0.082 0.000 2.348 495 G HA2 0.426 4.385 3.960 -0.001 0.000 0.296 495 G HA3 0.426 4.385 3.960 -0.001 0.000 0.296 495 G C -1.021 173.980 174.900 0.169 0.000 1.258 495 G CA 0.128 45.320 45.100 0.152 0.000 0.868 495 G HN 0.269 nan 8.290 nan 0.000 0.488 496 S N -0.626 115.230 115.700 0.261 0.000 2.610 496 S HA 0.706 5.176 4.470 -0.001 0.000 0.273 496 S C -1.175 173.438 174.600 0.021 0.000 1.274 496 S CA -0.199 58.067 58.200 0.111 0.000 1.023 496 S CB 1.354 64.660 63.200 0.177 0.000 0.962 496 S HN 0.673 nan 8.310 nan 0.000 0.523 497 F N 2.141 121.850 119.950 -0.403 0.000 2.529 497 F HA 0.671 5.197 4.527 -0.001 0.000 0.320 497 F C -1.815 173.585 175.800 -0.668 0.000 1.118 497 F CA -1.117 56.687 58.000 -0.328 0.000 0.915 497 F CB 0.821 39.706 39.000 -0.192 0.000 1.161 497 F HN 0.462 nan 8.300 nan 0.000 0.445 498 F N 6.890 126.477 119.950 -0.605 0.000 2.518 498 F HA 0.495 5.022 4.527 -0.001 0.000 0.323 498 F C -1.065 174.408 175.800 -0.545 0.000 1.129 498 F CA -0.976 56.774 58.000 -0.417 0.000 0.920 498 F CB 1.801 40.612 39.000 -0.315 0.000 1.160 498 F HN 0.293 nan 8.300 nan 0.000 0.440 499 L N 4.962 126.110 121.223 -0.124 0.000 2.264 499 L HA 0.690 5.030 4.340 -0.001 0.000 0.289 499 L C -1.009 175.918 176.870 0.095 0.000 1.044 499 L CA -0.436 54.401 54.840 -0.005 0.000 0.807 499 L CB 1.089 43.227 42.059 0.133 0.000 1.192 499 L HN 0.387 nan 8.230 nan 0.000 0.425 500 V N 5.342 125.325 119.914 0.116 0.000 2.357 500 V HA 0.252 4.371 4.120 -0.001 0.000 0.284 500 V C -0.165 176.045 176.094 0.194 0.000 1.018 500 V CA -0.615 61.755 62.300 0.117 0.000 0.841 500 V CB 1.033 32.890 31.823 0.056 0.000 0.991 500 V HN 0.760 nan 8.190 nan 0.000 0.437 501 H N 4.637 123.755 119.070 0.081 0.000 2.846 501 H HA 0.378 4.934 4.556 -0.001 0.000 0.278 501 H C -0.581 174.782 175.328 0.057 0.000 1.117 501 H CA -0.738 55.365 56.048 0.093 0.000 1.406 501 H CB 1.281 31.102 29.762 0.098 0.000 1.445 501 H HN 0.481 nan 8.280 nan 0.000 0.469 502 V N 6.411 126.451 119.914 0.211 0.000 2.229 502 V HA 0.039 4.158 4.120 -0.001 0.000 0.245 502 V C 1.203 177.258 176.094 -0.067 0.000 1.243 502 V CA 0.457 62.778 62.300 0.035 0.000 1.176 502 V CB -0.149 31.700 31.823 0.043 0.000 1.323 502 V HN 0.908 nan 8.190 nan 0.000 0.499 503 A N 3.227 125.782 122.820 -0.441 0.000 2.250 503 A HA 0.065 4.385 4.320 -0.001 0.000 0.208 503 A C 1.232 178.731 177.584 -0.141 0.000 1.254 503 A CA 0.018 51.707 52.037 -0.580 0.000 0.858 503 A CB -0.791 17.739 19.000 -0.784 0.000 0.820 503 A HN 0.620 nan 8.150 nan 0.000 0.484 504 T N 3.161 117.707 114.554 -0.014 0.000 2.891 504 T HA 0.209 4.559 4.350 -0.001 0.000 0.296 504 T C -2.373 172.414 174.700 0.145 0.000 1.025 504 T CA -0.082 62.068 62.100 0.083 0.000 1.149 504 T CB 0.180 69.166 68.868 0.198 0.000 1.007 504 T HN 0.249 nan 8.240 nan 0.000 0.528 505 P HA 0.110 nan 4.420 nan 0.000 0.271 505 P C 0.981 178.351 177.300 0.116 0.000 1.216 505 P CA -0.585 62.599 63.100 0.140 0.000 0.776 505 P CB 0.489 32.238 31.700 0.082 0.000 0.881 506 L N 3.971 125.205 121.223 0.017 0.000 1.978 506 L HA -0.294 4.046 4.340 -0.001 0.000 0.218 506 L C 1.799 178.505 176.870 -0.273 0.000 1.075 506 L CA 2.206 56.854 54.840 -0.320 0.000 0.767 506 L CB -1.286 40.458 42.059 -0.527 0.000 0.890 506 L HN 0.338 nan 8.230 nan 0.000 0.434 507 E N -1.285 118.820 120.200 -0.159 0.000 2.086 507 E HA -0.336 4.014 4.350 -0.001 0.000 0.200 507 E C 2.168 178.685 176.600 -0.139 0.000 1.012 507 E CA 1.918 58.233 56.400 -0.142 0.000 0.812 507 E CB -0.663 29.000 29.700 -0.062 0.000 0.743 507 E HN 0.746 nan 8.360 nan 0.000 0.453 508 H N -0.224 118.786 119.070 -0.100 0.000 2.319 508 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 508 H C 1.784 177.069 175.328 -0.071 0.000 1.092 508 H CA 1.918 57.928 56.048 -0.063 0.000 1.302 508 H CB -0.415 29.337 29.762 -0.017 0.000 1.373 508 H HN 0.252 nan 8.280 nan 0.000 0.497 509 C N 0.722 119.949 119.300 -0.121 0.000 2.413 509 C HA -0.119 4.340 4.460 -0.001 0.000 0.276 509 C C 2.596 177.367 174.990 -0.366 0.000 1.236 509 C CA 1.245 60.172 59.018 -0.151 0.000 1.735 509 C CB -0.707 26.973 27.740 -0.100 0.000 2.031 509 C HN 0.694 nan 8.230 nan 0.000 0.474 510 E N 0.294 120.117 120.200 -0.629 0.000 2.017 510 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 510 E C 2.302 178.739 176.600 -0.273 0.000 0.997 510 E CA 1.154 57.187 56.400 -0.613 0.000 0.804 510 E CB -0.380 28.988 29.700 -0.554 0.000 0.757 510 E HN 0.660 nan 8.360 nan 0.000 0.448 511 Q N 0.256 119.904 119.800 -0.254 0.000 2.112 511 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 511 Q C 2.327 178.223 176.000 -0.174 0.000 0.987 511 Q CA 1.929 57.619 55.803 -0.189 0.000 0.858 511 Q CB -0.102 28.523 28.738 -0.189 0.000 0.905 511 Q HN 0.237 nan 8.270 nan 0.000 0.420 512 S N 0.061 115.617 115.700 -0.240 0.000 2.527 512 S HA -0.059 4.411 4.470 -0.001 0.000 0.222 512 S C 0.550 175.127 174.600 -0.039 0.000 0.985 512 S CA -0.076 58.032 58.200 -0.154 0.000 0.921 512 S CB 0.035 63.105 63.200 -0.217 0.000 0.772 512 S HN 0.192 nan 8.310 nan 0.000 0.529 513 D N 2.536 122.928 120.400 -0.013 0.000 2.502 513 D HA 0.033 4.673 4.640 -0.001 0.000 0.249 513 D C 0.151 176.475 176.300 0.040 0.000 1.188 513 D CA 0.537 54.584 54.000 0.078 0.000 0.890 513 D CB 0.523 41.439 40.800 0.194 0.000 1.140 513 D HN 0.371 nan 8.370 nan 0.000 0.505 514 K N 3.169 123.593 120.400 0.041 0.000 2.440 514 K HA 0.220 4.539 4.320 -0.001 0.000 0.206 514 K C 1.031 177.640 176.600 0.016 0.000 1.025 514 K CA -0.152 56.148 56.287 0.022 0.000 1.135 514 K CB 1.003 33.517 32.500 0.023 0.000 0.856 514 K HN 0.227 nan 8.250 nan 0.000 0.502 515 R N -0.508 120.002 120.500 0.018 0.000 2.509 515 R HA 0.102 4.442 4.340 -0.001 0.000 0.297 515 R C 0.566 176.850 176.300 -0.026 0.000 0.951 515 R CA 0.347 56.445 56.100 -0.003 0.000 1.103 515 R CB 1.228 31.526 30.300 -0.003 0.000 1.283 515 R HN 0.301 nan 8.270 nan 0.000 0.534 516 G N 1.792 110.582 108.800 -0.017 0.000 2.203 516 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.263 516 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.263 516 G C 0.691 175.528 174.900 -0.106 0.000 1.012 516 G CA 0.549 45.624 45.100 -0.041 0.000 0.749 516 G HN 0.303 nan 8.290 nan 0.000 0.512 517 I N -1.436 119.044 120.570 -0.151 0.000 2.406 517 I HA -0.013 4.156 4.170 -0.001 0.000 0.249 517 I C 2.356 178.129 176.117 -0.574 0.000 1.122 517 I CA 0.993 62.071 61.300 -0.370 0.000 1.431 517 I CB -0.260 37.504 38.000 -0.394 0.000 1.087 517 I HN 0.279 nan 8.210 nan 0.000 0.424 518 Y N 0.640 120.758 120.300 -0.304 0.000 2.293 518 Y HA -0.168 4.381 4.550 -0.001 0.000 0.291 518 Y C 2.587 178.361 175.900 -0.210 0.000 1.137 518 Y CA 1.127 59.072 58.100 -0.259 0.000 1.202 518 Y CB -0.335 38.069 38.460 -0.093 0.000 0.990 518 Y HN 0.114 nan 8.280 nan 0.000 0.537 519 A N 0.122 122.929 122.820 -0.022 0.000 1.855 519 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 519 A C 2.427 179.955 177.584 -0.094 0.000 1.191 519 A CA 1.791 53.804 52.037 -0.041 0.000 0.613 519 A CB -1.339 17.640 19.000 -0.036 0.000 0.829 519 A HN 0.392 nan 8.150 nan 0.000 0.442 520 A N -0.084 122.647 122.820 -0.148 0.000 1.883 520 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 520 A C 2.518 179.990 177.584 -0.186 0.000 1.186 520 A CA 2.463 54.404 52.037 -0.159 0.000 0.624 520 A CB -1.151 17.737 19.000 -0.186 0.000 0.822 520 A HN 1.183 nan 8.150 nan 0.000 0.444 521 A N -0.972 121.661 122.820 -0.312 0.000 1.972 521 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 521 A C 2.200 179.722 177.584 -0.102 0.000 1.169 521 A CA 1.442 53.309 52.037 -0.282 0.000 0.635 521 A CB -0.429 18.222 19.000 -0.582 0.000 0.810 521 A HN 0.398 nan 8.150 nan 0.000 0.446 522 R N 0.102 120.560 120.500 -0.070 0.000 2.092 522 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 522 R C 1.648 177.937 176.300 -0.018 0.000 1.119 522 R CA 1.563 57.655 56.100 -0.013 0.000 0.970 522 R CB -0.429 29.870 30.300 -0.001 0.000 0.864 522 R HN 0.797 nan 8.270 nan 0.000 0.440 523 R N -0.223 120.255 120.500 -0.036 0.000 2.555 523 R HA 0.201 4.540 4.340 -0.001 0.000 0.272 523 R C 0.680 176.963 176.300 -0.028 0.000 1.089 523 R CA 0.613 56.696 56.100 -0.028 0.000 1.126 523 R CB -0.019 30.262 30.300 -0.031 0.000 1.250 523 R HN 0.158 nan 8.270 nan 0.000 0.551 524 G N 1.416 110.199 108.800 -0.028 0.000 2.189 524 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.267 524 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.267 524 G C 0.618 175.498 174.900 -0.032 0.000 0.975 524 G CA 0.635 45.722 45.100 -0.021 0.000 0.644 524 G HN 0.583 nan 8.290 nan 0.000 0.537 525 E N -0.534 119.633 120.200 -0.055 0.000 2.409 525 E HA 0.136 4.486 4.350 -0.001 0.000 0.198 525 E C 0.809 177.367 176.600 -0.071 0.000 1.024 525 E CA 0.701 57.064 56.400 -0.061 0.000 0.861 525 E CB 0.198 29.852 29.700 -0.077 0.000 0.788 525 E HN 0.678 nan 8.360 nan 0.000 0.521 526 I N 0.868 121.388 120.570 -0.083 0.000 2.571 526 I HA 0.170 4.340 4.170 -0.001 0.000 0.289 526 I C -0.226 175.881 176.117 -0.018 0.000 1.115 526 I CA -0.812 60.441 61.300 -0.078 0.000 1.045 526 I CB 2.245 40.132 38.000 -0.188 0.000 1.238 526 I HN -0.195 nan 8.210 nan 0.000 0.424 527 K N 3.653 124.065 120.400 0.021 0.000 2.138 527 K HA 0.320 4.640 4.320 -0.001 0.000 0.251 527 K C 0.939 177.594 176.600 0.092 0.000 1.015 527 K CA 0.203 56.523 56.287 0.056 0.000 0.917 527 K CB 1.027 33.567 32.500 0.066 0.000 1.021 527 K HN 0.856 nan 8.250 nan 0.000 0.485 528 G N 3.136 112.000 108.800 0.106 0.000 2.379 528 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.281 528 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.281 528 G C -0.217 174.767 174.900 0.140 0.000 0.855 528 G CA 0.399 45.576 45.100 0.129 0.000 1.105 528 G HN 0.486 nan 8.290 nan 0.000 0.482 529 F N 1.565 121.497 119.950 -0.030 0.000 2.456 529 F HA 0.385 4.912 4.527 -0.001 0.000 0.358 529 F C 1.373 177.178 175.800 0.010 0.000 1.095 529 F CA -0.281 57.671 58.000 -0.080 0.000 1.216 529 F CB 0.642 39.556 39.000 -0.144 0.000 1.125 529 F HN 0.127 nan 8.300 nan 0.000 0.549 530 T N 5.291 119.598 114.554 -0.413 0.000 2.905 530 T HA 0.341 4.690 4.350 -0.001 0.000 0.299 530 T C 1.085 175.824 174.700 0.065 0.000 1.024 530 T CA 1.151 63.180 62.100 -0.119 0.000 1.151 530 T CB 0.205 69.010 68.868 -0.105 0.000 0.987 530 T HN 1.081 nan 8.240 nan 0.000 0.535 531 G N 1.994 110.924 108.800 0.216 0.000 2.363 531 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.238 531 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.238 531 G C 0.912 175.886 174.900 0.123 0.000 1.062 531 G CA 0.340 45.522 45.100 0.137 0.000 0.629 531 G HN 0.625 nan 8.290 nan 0.000 0.514 532 V N 0.574 120.609 119.914 0.202 0.000 2.398 532 V HA 0.181 4.300 4.120 -0.001 0.000 0.236 532 V C 1.800 177.978 176.094 0.140 0.000 1.054 532 V CA 2.165 64.576 62.300 0.185 0.000 1.060 532 V CB -0.172 31.803 31.823 0.254 0.000 0.707 532 V HN 0.361 nan 8.190 nan 0.000 0.480 533 D N -1.011 119.480 120.400 0.152 0.000 2.433 533 D HA 0.211 4.851 4.640 -0.001 0.000 0.211 533 D C -0.315 176.058 176.300 0.121 0.000 1.114 533 D CA 0.210 54.283 54.000 0.120 0.000 0.837 533 D CB 1.236 42.102 40.800 0.111 0.000 0.984 533 D HN 0.309 nan 8.370 nan 0.000 0.505 534 D N 0.766 121.242 120.400 0.127 0.000 2.732 534 D HA 0.284 4.924 4.640 -0.001 0.000 0.229 534 D C -2.530 173.840 176.300 0.118 0.000 1.152 534 D CA -1.811 52.265 54.000 0.126 0.000 0.854 534 D CB 3.208 44.082 40.800 0.124 0.000 1.590 534 D HN -0.222 nan 8.370 nan 0.000 0.468 535 P HA 0.179 nan 4.420 nan 0.000 0.276 535 P C -1.210 176.070 177.300 -0.033 0.000 1.252 535 P CA -0.350 62.791 63.100 0.068 0.000 0.802 535 P CB 0.742 32.480 31.700 0.062 0.000 1.035 536 Y N 0.322 120.579 120.300 -0.072 0.000 2.526 536 Y HA 0.221 4.771 4.550 -0.001 0.000 0.328 536 Y C -0.047 175.750 175.900 -0.172 0.000 0.995 536 Y CA -0.644 57.347 58.100 -0.182 0.000 1.304 536 Y CB 0.932 39.283 38.460 -0.182 0.000 1.096 536 Y HN 0.292 nan 8.280 nan 0.000 0.499 537 E N 4.481 124.284 120.200 -0.662 0.000 1.985 537 E HA 0.045 4.395 4.350 -0.001 0.000 0.268 537 E C -0.076 176.191 176.600 -0.555 0.000 1.219 537 E CA 0.024 56.169 56.400 -0.425 0.000 0.942 537 E CB 0.265 29.800 29.700 -0.275 0.000 1.045 537 E HN 0.567 nan 8.360 nan 0.000 0.413 538 T N 5.232 119.628 114.554 -0.263 0.000 2.866 538 T HA 0.016 4.365 4.350 -0.001 0.000 0.293 538 T C -1.992 172.607 174.700 -0.170 0.000 1.005 538 T CA -0.858 61.164 62.100 -0.130 0.000 1.162 538 T CB 0.009 68.945 68.868 0.113 0.000 0.968 538 T HN 0.247 nan 8.240 nan 0.000 0.530 539 P HA 0.131 nan 4.420 nan 0.000 0.267 539 P C 0.535 177.831 177.300 -0.007 0.000 1.200 539 P CA 0.010 63.029 63.100 -0.134 0.000 0.772 539 P CB 0.697 32.307 31.700 -0.150 0.000 0.855 540 E N 1.090 121.294 120.200 0.006 0.000 2.364 540 E HA 0.059 4.408 4.350 -0.001 0.000 0.203 540 E C 0.972 177.599 176.600 0.045 0.000 0.888 540 E CA 0.237 56.656 56.400 0.032 0.000 0.989 540 E CB 0.362 30.072 29.700 0.017 0.000 0.985 540 E HN 0.290 nan 8.360 nan 0.000 0.499 541 K N 0.939 121.364 120.400 0.041 0.000 3.045 541 K HA 0.603 4.922 4.320 -0.001 0.000 0.211 541 K C -0.131 176.510 176.600 0.067 0.000 1.141 541 K CA 0.228 56.544 56.287 0.049 0.000 1.036 541 K CB 0.461 32.981 32.500 0.034 0.000 0.851 541 K HN 0.182 nan 8.250 nan 0.000 0.462 542 A N 0.832 123.704 122.820 0.088 0.000 2.498 542 A HA 0.230 4.549 4.320 -0.001 0.000 0.239 542 A C 0.764 178.411 177.584 0.105 0.000 1.068 542 A CA 0.125 52.229 52.037 0.112 0.000 0.766 542 A CB 0.193 19.290 19.000 0.162 0.000 1.003 542 A HN 0.550 nan 8.150 nan 0.000 0.497 543 D N -0.433 120.036 120.400 0.115 0.000 2.264 543 D HA 0.029 4.668 4.640 -0.001 0.000 0.208 543 D C -0.043 176.316 176.300 0.098 0.000 0.966 543 D CA 1.357 55.436 54.000 0.130 0.000 0.864 543 D CB 0.072 41.003 40.800 0.220 0.000 0.933 543 D HN 0.354 nan 8.370 nan 0.000 0.499 544 L N 0.075 121.350 121.223 0.087 0.000 2.611 544 L HA 0.239 4.579 4.340 -0.001 0.000 0.260 544 L C -1.685 175.224 176.870 0.065 0.000 0.924 544 L CA -0.586 54.285 54.840 0.052 0.000 0.901 544 L CB 2.190 44.255 42.059 0.010 0.000 1.369 544 L HN -0.369 nan 8.230 nan 0.000 0.415 545 V N 5.133 125.071 119.914 0.040 0.000 2.459 545 V HA 0.848 4.967 4.120 -0.001 0.000 0.295 545 V C -0.434 175.643 176.094 -0.028 0.000 1.029 545 V CA -0.557 61.748 62.300 0.009 0.000 0.874 545 V CB 1.753 33.580 31.823 0.005 0.000 0.985 545 V HN 0.598 nan 8.190 nan 0.000 0.438 546 V N 2.780 122.658 119.914 -0.061 0.000 3.078 546 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 546 V C -1.267 174.795 176.094 -0.055 0.000 1.138 546 V CA -0.618 61.660 62.300 -0.037 0.000 1.007 546 V CB 2.521 34.344 31.823 -0.001 0.000 1.045 546 V HN 0.917 nan 8.190 nan 0.000 0.432 547 D N 1.067 121.457 120.400 -0.018 0.000 2.542 547 D HA 0.254 4.893 4.640 -0.001 0.000 0.252 547 D C -0.003 176.322 176.300 0.041 0.000 1.222 547 D CA -0.442 53.548 54.000 -0.016 0.000 0.895 547 D CB 1.647 42.411 40.800 -0.059 0.000 1.207 547 D HN 0.380 nan 8.370 nan 0.000 0.558 548 F N 2.945 122.841 119.950 -0.090 0.000 2.699 548 F HA -0.032 4.495 4.527 -0.001 0.000 0.298 548 F C 1.596 177.293 175.800 -0.171 0.000 1.154 548 F CA 0.850 58.803 58.000 -0.079 0.000 1.457 548 F CB 0.262 39.254 39.000 -0.013 0.000 1.106 548 F HN 0.216 nan 8.300 nan 0.000 0.585 549 S N -0.396 115.093 115.700 -0.352 0.000 2.439 549 S HA -0.018 4.451 4.470 -0.001 0.000 0.224 549 S C 1.792 176.178 174.600 -0.356 0.000 1.029 549 S CA 0.508 58.331 58.200 -0.627 0.000 0.946 549 S CB 0.026 62.846 63.200 -0.633 0.000 0.797 549 S HN 0.218 nan 8.310 nan 0.000 0.504 550 K N 1.037 121.307 120.400 -0.217 0.000 2.334 550 K HA 0.288 4.608 4.320 -0.001 0.000 0.195 550 K C 0.305 176.842 176.600 -0.105 0.000 1.045 550 K CA 0.421 56.626 56.287 -0.138 0.000 1.004 550 K CB 0.194 32.639 32.500 -0.092 0.000 0.837 550 K HN 0.454 nan 8.250 nan 0.000 0.510 551 Q N 0.555 120.300 119.800 -0.091 0.000 2.394 551 Q HA 0.304 4.644 4.340 -0.001 0.000 0.273 551 Q C -0.486 175.494 176.000 -0.033 0.000 1.089 551 Q CA -0.641 55.136 55.803 -0.043 0.000 0.812 551 Q CB 2.205 30.945 28.738 0.002 0.000 1.353 551 Q HN 0.026 nan 8.270 nan 0.000 0.438 552 S N -0.298 115.393 115.700 -0.014 0.000 2.608 552 S HA 0.155 4.625 4.470 -0.001 0.000 0.261 552 S C 1.311 175.975 174.600 0.108 0.000 1.314 552 S CA -0.231 57.981 58.200 0.020 0.000 0.992 552 S CB 0.654 63.859 63.200 0.010 0.000 0.935 552 S HN 0.589 nan 8.310 nan 0.000 0.564 553 V N 0.014 120.027 119.914 0.164 0.000 2.307 553 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 553 V C 2.714 178.864 176.094 0.094 0.000 1.045 553 V CA 1.656 64.051 62.300 0.159 0.000 1.024 553 V CB -1.563 30.356 31.823 0.160 0.000 0.651 553 V HN 1.009 nan 8.190 nan 0.000 0.449 554 R N 1.328 121.873 120.500 0.075 0.000 2.120 554 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 554 R C 2.398 178.746 176.300 0.080 0.000 1.123 554 R CA 1.991 58.128 56.100 0.063 0.000 0.975 554 R CB -0.893 29.429 30.300 0.037 0.000 0.866 554 R HN 0.522 nan 8.270 nan 0.000 0.446 555 S N 0.607 116.348 115.700 0.068 0.000 2.371 555 S HA 0.007 4.476 4.470 -0.001 0.000 0.224 555 S C 1.966 176.620 174.600 0.090 0.000 1.029 555 S CA 0.810 59.055 58.200 0.076 0.000 0.978 555 S CB -0.124 63.100 63.200 0.041 0.000 0.833 555 S HN 0.403 nan 8.310 nan 0.000 0.466 556 I N 0.929 121.542 120.570 0.073 0.000 2.202 556 I HA -0.107 4.062 4.170 -0.001 0.000 0.242 556 I C 2.315 178.449 176.117 0.028 0.000 1.091 556 I CA 0.865 62.196 61.300 0.052 0.000 1.368 556 I CB -0.527 37.514 38.000 0.068 0.000 1.058 556 I HN 0.167 nan 8.210 nan 0.000 0.410 557 V N 0.631 120.569 119.914 0.041 0.000 2.282 557 V HA -0.372 3.748 4.120 -0.001 0.000 0.249 557 V C 2.542 178.636 176.094 0.000 0.000 1.057 557 V CA 2.483 64.793 62.300 0.016 0.000 1.032 557 V CB -0.946 30.899 31.823 0.038 0.000 0.645 557 V HN 0.483 nan 8.190 nan 0.000 0.447 558 H N -0.187 118.869 119.070 -0.023 0.000 2.421 558 H HA -0.143 4.413 4.556 -0.001 0.000 0.298 558 H C 2.320 177.621 175.328 -0.045 0.000 1.087 558 H CA 1.997 58.027 56.048 -0.031 0.000 1.330 558 H CB 0.066 29.817 29.762 -0.019 0.000 1.388 558 H HN 0.502 nan 8.280 nan 0.000 0.526 559 E N -0.266 119.878 120.200 -0.094 0.000 2.106 559 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 559 E C 2.154 178.635 176.600 -0.198 0.000 0.984 559 E CA 1.111 57.433 56.400 -0.130 0.000 0.806 559 E CB 0.042 29.714 29.700 -0.047 0.000 0.750 559 E HN 0.549 nan 8.360 nan 0.000 0.458 560 I N 1.139 121.601 120.570 -0.180 0.000 2.179 560 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 560 I C 2.288 178.216 176.117 -0.315 0.000 1.088 560 I CA 0.663 61.823 61.300 -0.233 0.000 1.357 560 I CB -0.243 37.649 38.000 -0.180 0.000 1.051 560 I HN 0.175 nan 8.210 nan 0.000 0.409 561 I N 0.739 121.137 120.570 -0.287 0.000 2.208 561 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 561 I C 2.591 178.510 176.117 -0.330 0.000 1.097 561 I CA 1.771 62.895 61.300 -0.293 0.000 1.363 561 I CB -0.900 36.955 38.000 -0.242 0.000 1.051 561 I HN 0.296 nan 8.210 nan 0.000 0.413 562 L N -0.067 120.914 121.223 -0.404 0.000 2.083 562 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 562 L C 2.654 179.393 176.870 -0.219 0.000 1.083 562 L CA 0.954 55.615 54.840 -0.298 0.000 0.752 562 L CB -0.390 41.503 42.059 -0.277 0.000 0.899 562 L HN 0.050 nan 8.230 nan 0.000 0.433 563 V N 0.100 119.857 119.914 -0.263 0.000 2.295 563 V HA -0.308 3.811 4.120 -0.001 0.000 0.246 563 V C 2.387 178.291 176.094 -0.317 0.000 1.049 563 V CA 1.677 63.818 62.300 -0.264 0.000 1.024 563 V CB -0.342 31.277 31.823 -0.341 0.000 0.648 563 V HN 0.340 nan 8.190 nan 0.000 0.447 564 L N -0.431 120.502 121.223 -0.484 0.000 2.042 564 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 564 L C 2.573 179.384 176.870 -0.099 0.000 1.076 564 L CA 1.924 56.489 54.840 -0.458 0.000 0.749 564 L CB -0.583 41.112 42.059 -0.606 0.000 0.893 564 L HN 0.388 nan 8.230 nan 0.000 0.432 565 E N -0.126 120.006 120.200 -0.113 0.000 2.077 565 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 565 E C 2.228 178.825 176.600 -0.005 0.000 0.989 565 E CA 1.547 57.925 56.400 -0.037 0.000 0.800 565 E CB 0.031 29.695 29.700 -0.060 0.000 0.746 565 E HN 0.486 nan 8.360 nan 0.000 0.452 566 S N -0.242 115.444 115.700 -0.024 0.000 2.515 566 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 566 S C 1.479 176.106 174.600 0.046 0.000 0.987 566 S CA 0.625 58.827 58.200 0.004 0.000 0.936 566 S CB 0.121 63.315 63.200 -0.010 0.000 0.766 566 S HN 0.214 nan 8.310 nan 0.000 0.528 567 Q N 0.037 119.900 119.800 0.105 0.000 2.188 567 Q HA 0.338 4.678 4.340 -0.001 0.000 0.212 567 Q C 1.046 177.067 176.000 0.035 0.000 0.846 567 Q CA 0.172 56.074 55.803 0.166 0.000 0.989 567 Q CB 0.517 29.502 28.738 0.411 0.000 1.114 567 Q HN 0.750 nan 8.270 nan 0.000 0.488 568 G N 0.336 109.145 108.800 0.014 0.000 2.184 568 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.264 568 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.264 568 G C 0.455 175.295 174.900 -0.100 0.000 0.975 568 G CA 0.332 45.389 45.100 -0.070 0.000 0.642 568 G HN 0.431 nan 8.290 nan 0.000 0.536 569 F N 0.258 120.216 119.950 0.013 0.000 2.186 569 F HA 0.221 4.748 4.527 -0.001 0.000 0.299 569 F C 2.569 178.411 175.800 0.070 0.000 1.090 569 F CA 1.590 59.625 58.000 0.059 0.000 1.307 569 F CB -0.168 38.828 39.000 -0.007 0.000 1.019 569 F HN 0.234 nan 8.300 nan 0.000 0.489 570 L N -0.161 121.177 121.223 0.192 0.000 2.591 570 L HA 0.042 4.382 4.340 -0.001 0.000 0.228 570 L C 0.427 177.345 176.870 0.081 0.000 1.133 570 L CA -0.022 54.896 54.840 0.130 0.000 0.880 570 L CB -0.584 41.521 42.059 0.077 0.000 1.033 570 L HN -0.043 nan 8.230 nan 0.000 0.450 571 E N 2.983 123.218 120.200 0.058 0.000 3.160 571 E HA -0.135 4.214 4.350 -0.001 0.000 0.219 571 E C 0.268 176.893 176.600 0.043 0.000 1.126 571 E CA 0.512 56.934 56.400 0.036 0.000 0.915 571 E CB -0.339 29.372 29.700 0.019 0.000 0.985 571 E HN 0.427 nan 8.360 nan 0.000 0.536 572 R N 1.723 122.248 120.500 0.042 0.000 3.073 572 R HA -0.015 4.324 4.340 -0.001 0.000 0.290 572 R C 1.189 177.509 176.300 0.034 0.000 1.130 572 R CA 0.167 56.292 56.100 0.041 0.000 1.186 572 R CB 0.168 30.491 30.300 0.038 0.000 1.166 572 R HN 0.481 nan 8.270 nan 0.000 0.563 573 Q N 0.000 119.819 119.800 0.032 0.000 2.315 573 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 573 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 573 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 573 Q HN 0.000 nan 8.270 nan 0.000 0.481